ࡱ> 7 W5bjbjUU \7|7||.lT`#`#`#`# l#%########$$$$$$$$& (8$E#####$###C%######$##$##$$## C^dPd"`##$$Y%0%$(#($#  Table 1. Crystal data and structure refinement for kun16. Identification code kun16 Empirical formula C30 H51 B Cl Cr N8 O0.50 Formula weight 630.05 Temperature 218(2) K Wavelength 0.71073 Crystal system Triclinic Space group P-1 Unit cell dimensions a = 10.648(2) a= 105.191(3). b = 13.002(3) b= 91.866(4). c = 13.822(3) g = 105.179(3). Volume 1771.8(6) 3 Z 2 Density (calculated) 1.181 Mg/m3 Absorption coefficient 0.431 mm-1 F(000) 674 Crystal size 0.25 x 0.15 x 0.10 mm3 Theta range for data collection 1.54 to 28.30. Index ranges -13<=h<=14, -17<=k<=16, -18<=l<=17 Reflections collected 12957 Independent reflections 8156 [R(int) = 0.0237] Completeness to theta = 28.30 92.5 % Absorption correction SADABS Max. and min. transmission 1.00 and 0.79 Refinement method Full-matrix least-squares on F2 Data / restraints / parameters 8156 / 9 / 354 Goodness-of-fit on F2 1.071 Final R indices [I>2sigma(I)] R1 = 0.0810, wR2 = 0.2429 R indices (all data) R1 = 0.1017, wR2 = 0.2607 Largest diff. peak and hole 1.047 and -0.613 e.-3 Table 2. Atomic coordinates ( x 104) and equivalent isotropic displacement parameters (2x 103) for kun16. U(eq) is defined as one third of the trace of the orthogonalized Uij tensor. ________________________________________________________________________________ x y z U(eq) ________________________________________________________________________________ Cr(1) 8790(1) 6565(1) 2898(1) 43(1) Cl(1) 10402(1) 5591(1) 2627(1) 72(1) N(1) 7009(3) 7676(2) 3994(2) 44(1) N(2) 7788(3) 7076(2) 4237(2) 41(1) N(3) 8884(3) 8882(2) 3403(2) 47(1) N(4) 9777(3) 8287(2) 3252(2) 47(1) N(5) 6987(3) 7658(2) 2151(2) 49(1) N(6) 7637(3) 6910(2) 1709(2) 45(1) N(7) 7433(3) 5001(2) 2628(2) 50(1) N(8) 7766(3) 4035(2) 2385(2) 50(1) B(1) 7390(4) 8365(4) 3252(3) 49(1) C(1) 6032(3) 7645(3) 4587(3) 51(1) C(2) 6175(3) 7034(3) 5225(3) 54(1) C(3) 7289(3) 6695(3) 4996(2) 43(1) C(4) 7954(3) 6073(3) 5530(2) 50(1) C(5) 8079(8) 6692(7) 6709(5) 51(2) C(6) 7142(9) 4907(7) 5319(7) 69(3) C(7) 9345(7) 6177(8) 5278(6) 54(2) C(5A) 7471(16) 6176(14) 6602(10) 99(4) C(6A) 7679(12) 4814(9) 4910(8) 75(3) C(7A) 9487(12) 6571(12) 5616(10) 78(3) C(8) 9510(4) 9973(3) 3714(3) 58(1) C(9) 10837(4) 10101(3) 3758(3) 59(1) C(10) 10968(4) 9023(3) 3460(3) 54(1) C(11) 12228(4) 8707(4) 3376(4) 75(1) C(12) 13378(6) 9769(5) 3659(8) 145(3) C(13) 12265(5) 8016(5) 2294(4) 87(2) C(14) 12353(5) 8051(4) 4150(4) 84(2) C(15) 6112(4) 7719(4) 1468(3) 60(1) C(16) 6180(4) 7011(4) 568(3) 62(1) C(17) 7152(3) 6520(3) 721(2) 47(1) C(18) 7709(3) 5761(3) -52(2) 53(1) C(19) 7756(10) 4696(6) 223(5) 57(2) C(20) 6851(7) 5331(8) -1095(4) 55(2) C(21) 9104(8) 6379(8) -219(8) 78(3) C(19A) 7290(30) 4512(17) 205(13) 84(5) C(20A) 7212(16) 5819(17) -1067(9) 65(4) C(21A) 9253(13) 6240(11) 85(12) 60(4) C(22) 6128(4) 4697(3) 2566(3) 58(1) C(23) 5640(4) 3547(3) 2276(3) 58(1) C(24) 6723(4) 3150(3) 2161(3) 51(1) C(25) 6859(5) 1987(4) 1853(4) 75(1) C(26) 6866(14) 1655(11) 2899(9) 111(5) C(27) 5612(13) 1175(11) 1281(11) 115(5) C(28) 8237(12) 1994(12) 1527(12) 110(4) C(26A) 5700(30) 1260(20) 2320(20) 182(10) C(27A) 6241(17) 1467(14) 722(13) 121(6) C(28A) 8265(14) 1947(12) 2120(12) 102(4) ________________________________________________________________________________ Table 3. Bond lengths [] and angles [] for kun16. _____________________________________________________ Cr(1)-N(7) 2.095(3) Cr(1)-N(4) 2.125(3) Cr(1)-N(2) 2.205(2) Cr(1)-N(6) 2.226(2) Cr(1)-Cl(1) 2.3712(11) N(1)-C(1) 1.345(4) N(1)-N(2) 1.366(3) N(1)-B(1) 1.528(5) N(2)-C(3) 1.342(4) N(3)-C(8) 1.345(5) N(3)-N(4) 1.365(4) N(3)-B(1) 1.539(5) N(4)-C(10) 1.343(5) N(5)-C(15) 1.337(4) N(5)-N(6) 1.366(4) N(5)-B(1) 1.537(5) N(6)-C(17) 1.358(4) N(7)-C(22) 1.334(5) N(7)-N(8) 1.355(4) N(8)-C(24) 1.332(5) N(8)-H(8N) 0.87(4) B(1)-H(1B) 1.15(4) C(1)-C(2) 1.361(5) C(1)-H(1A) 0.9400 C(2)-C(3) 1.389(5) C(2)-H(2A) 0.9400 C(3)-C(4) 1.510(4) C(4)-C(6) 1.481(9) C(4)-C(7) 1.512(8) C(4)-C(5A) 1.568(14) C(4)-C(7A) 1.579(13) C(4)-C(6A) 1.580(12) C(4)-C(5) 1.601(7) C(8)-C(9) 1.376(6) C(8)-H(8B) 0.9400 C(9)-C(10) 1.399(5) C(9)-H(9A) 0.9400 C(10)-C(11) 1.502(6) C(11)-C(12) 1.536(7) C(11)-C(13) 1.537(7) C(11)-C(14) 1.556(7) C(12)-H(12A) 0.9700 C(12)-H(12B) 0.9700 C(12)-H(12C) 0.9700 C(13)-H(13A) 0.9700 C(13)-H(13B) 0.9700 C(13)-H(13C) 0.9700 C(14)-H(14A) 0.9700 C(14)-H(14B) 0.9700 C(14)-H(14C) 0.9700 C(15)-C(16) 1.357(6) C(15)-H(15A) 0.9400 C(16)-C(17) 1.388(5) C(16)-H(16A) 0.9400 C(17)-C(18) 1.504(5) C(18)-C(20A) 1.510(13) C(18)-C(19) 1.542(8) C(18)-C(21) 1.549(9) C(18)-C(20) 1.565(6) C(18)-C(21A) 1.583(14) C(18)-C(19A) 1.70(2) C(22)-C(23) 1.390(6) C(22)-H(22A) 0.9400 C(23)-C(24) 1.379(6) C(23)-H(23A) 0.9400 C(24)-C(25) 1.507(6) C(25)-C(27) 1.504(12) C(25)-C(28A) 1.548(15) C(25)-C(28) 1.547(12) C(25)-C(27A) 1.575(17) C(25)-C(26A) 1.61(3) C(25)-C(26) 1.613(12) N(7)-Cr(1)-N(4) 166.58(11) N(7)-Cr(1)-N(2) 86.17(11) N(4)-Cr(1)-N(2) 83.89(10) N(7)-Cr(1)-N(6) 89.17(11) N(4)-Cr(1)-N(6) 84.07(11) N(2)-Cr(1)-N(6) 101.83(10) N(7)-Cr(1)-Cl(1) 86.00(8) N(4)-Cr(1)-Cl(1) 107.35(8) N(2)-Cr(1)-Cl(1) 131.40(7) N(6)-Cr(1)-Cl(1) 125.91(8) C(1)-N(1)-N(2) 109.0(3) C(1)-N(1)-B(1) 129.2(3) N(2)-N(1)-B(1) 121.3(3) C(3)-N(2)-N(1) 106.9(2) C(3)-N(2)-Cr(1) 139.8(2) N(1)-N(2)-Cr(1) 106.66(17) C(8)-N(3)-N(4) 109.6(3) C(8)-N(3)-B(1) 126.0(3) N(4)-N(3)-B(1) 124.4(3) C(10)-N(4)-N(3) 106.9(3) C(10)-N(4)-Cr(1) 143.4(2) N(3)-N(4)-Cr(1) 109.5(2) C(15)-N(5)-N(6) 109.9(3) C(15)-N(5)-B(1) 129.0(3) N(6)-N(5)-B(1) 120.8(2) C(17)-N(6)-N(5) 106.4(2) C(17)-N(6)-Cr(1) 142.8(2) N(5)-N(6)-Cr(1) 109.41(17) C(22)-N(7)-N(8) 104.9(3) C(22)-N(7)-Cr(1) 131.4(3) N(8)-N(7)-Cr(1) 123.5(2) C(24)-N(8)-N(7) 112.3(3) C(24)-N(8)-H(8N) 127(3) N(7)-N(8)-H(8N) 121(3) N(1)-B(1)-N(5) 111.9(3) N(1)-B(1)-N(3) 109.1(3) N(5)-B(1)-N(3) 108.7(3) N(1)-B(1)-H(1B) 111.6(19) N(5)-B(1)-H(1B) 105.6(18) N(3)-B(1)-H(1B) 109.8(19) N(1)-C(1)-C(2) 108.7(3) N(1)-C(1)-H(1A) 125.6 C(2)-C(1)-H(1A) 125.6 C(1)-C(2)-C(3) 106.0(3) C(1)-C(2)-H(2A) 127.0 C(3)-C(2)-H(2A) 127.0 N(2)-C(3)-C(2) 109.3(3) N(2)-C(3)-C(4) 122.4(3) C(2)-C(3)-C(4) 128.1(3) C(6)-C(4)-C(3) 109.7(4) C(6)-C(4)-C(7) 113.4(6) C(3)-C(4)-C(7) 111.7(4) C(6)-C(4)-C(5A) 83.3(7) C(3)-C(4)-C(5A) 108.5(6) C(7)-C(4)-C(5A) 126.5(6) C(6)-C(4)-C(7A) 130.5(7) C(3)-C(4)-C(7A) 109.7(5) C(7)-C(4)-C(7A) 21.4(5) C(5A)-C(4)-C(7A) 110.8(7) C(6)-C(4)-C(6A) 31.1(4) C(3)-C(4)-C(6A) 111.8(4) C(7)-C(4)-C(6A) 85.0(6) C(5A)-C(4)-C(6A) 110.9(7) C(7A)-C(4)-C(6A) 105.1(7) C(6)-C(4)-C(5) 110.2(5) C(3)-C(4)-C(5) 106.1(3) C(7)-C(4)-C(5) 105.3(5) C(5A)-C(4)-C(5) 28.4(6) C(7A)-C(4)-C(5) 86.0(6) C(6A)-C(4)-C(5) 133.3(5) N(3)-C(8)-C(9) 108.5(3) N(3)-C(8)-H(8B) 125.7 C(9)-C(8)-H(8B) 125.7 C(8)-C(9)-C(10) 105.4(3) C(8)-C(9)-H(9A) 127.3 C(10)-C(9)-H(9A) 127.3 N(4)-C(10)-C(9) 109.6(3) N(4)-C(10)-C(11) 123.9(3) C(9)-C(10)-C(11) 126.5(3) C(10)-C(11)-C(12) 108.9(4) C(10)-C(11)-C(13) 110.1(4) C(12)-C(11)-C(13) 110.1(5) C(10)-C(11)-C(14) 109.0(4) C(12)-C(11)-C(14) 107.4(5) C(13)-C(11)-C(14) 111.2(4) C(11)-C(12)-H(12A) 109.5 C(11)-C(12)-H(12B) 109.5 H(12A)-C(12)-H(12B) 109.5 C(11)-C(12)-H(12C) 109.5 H(12A)-C(12)-H(12C) 109.5 H(12B)-C(12)-H(12C) 109.5 C(11)-C(13)-H(13A) 109.5 C(11)-C(13)-H(13B) 109.5 H(13A)-C(13)-H(13B) 109.5 C(11)-C(13)-H(13C) 109.5 H(13A)-C(13)-H(13C) 109.5 H(13B)-C(13)-H(13C) 109.5 C(11)-C(14)-H(14A) 109.5 C(11)-C(14)-H(14B) 109.5 H(14A)-C(14)-H(14B) 109.5 C(11)-C(14)-H(14C) 109.5 H(14A)-C(14)-H(14C) 109.5 H(14B)-C(14)-H(14C) 109.5 N(5)-C(15)-C(16) 108.3(3) N(5)-C(15)-H(15A) 125.8 C(16)-C(15)-H(15A) 125.8 C(15)-C(16)-C(17) 106.9(3) C(15)-C(16)-H(16A) 126.6 C(17)-C(16)-H(16A) 126.6 N(6)-C(17)-C(16) 108.5(3) N(6)-C(17)-C(18) 123.0(3) C(16)-C(17)-C(18) 128.3(3) C(17)-C(18)-C(20A) 106.1(6) C(17)-C(18)-C(19) 113.4(4) C(20A)-C(18)-C(19) 125.9(8) C(17)-C(18)-C(21) 110.5(4) C(20A)-C(18)-C(21) 89.0(7) C(19)-C(18)-C(21) 109.1(5) C(17)-C(18)-C(20) 111.6(3) C(20A)-C(18)-C(20) 24.0(6) C(19)-C(18)-C(20) 104.3(4) C(21)-C(18)-C(20) 107.6(5) C(17)-C(18)-C(21A) 108.7(5) C(20A)-C(18)-C(21A) 107.9(8) C(19)-C(18)-C(21A) 93.1(6) C(21)-C(18)-C(21A) 19.6(5) C(20)-C(18)-C(21A) 124.1(6) C(17)-C(18)-C(19A) 106.0(7) C(20A)-C(18)-C(19A) 118.3(9) C(19)-C(18)-C(19A) 16.4(7) C(21)-C(18)-C(19A) 125.2(8) C(20)-C(18)-C(19A) 94.7(7) C(21A)-C(18)-C(19A) 109.5(9) N(7)-C(22)-C(23) 110.7(3) N(7)-C(22)-H(22A) 124.6 C(23)-C(22)-H(22A) 124.6 C(24)-C(23)-C(22) 105.5(3) C(24)-C(23)-H(23A) 127.2 C(22)-C(23)-H(23A) 127.2 N(8)-C(24)-C(23) 106.6(3) N(8)-C(24)-C(25) 121.6(4) C(23)-C(24)-C(25) 131.9(4) C(27)-C(25)-C(24) 110.9(6) C(27)-C(25)-C(28A) 136.3(8) C(24)-C(25)-C(28A) 112.5(6) C(27)-C(25)-C(28) 123.9(8) C(24)-C(25)-C(28) 110.5(6) C(28A)-C(25)-C(28) 31.4(6) C(27)-C(25)-C(27A) 42.4(7) C(24)-C(25)-C(27A) 106.2(7) C(28A)-C(25)-C(27A) 118.0(9) C(28)-C(25)-C(27A) 90.4(9) C(27)-C(25)-C(26A) 53.7(10) C(24)-C(25)-C(26A) 105.4(10) C(28A)-C(25)-C(26A) 117.0(11) C(28)-C(25)-C(26A) 140.2(11) C(27A)-C(25)-C(26A) 96.0(11) C(27)-C(25)-C(26) 101.2(8) C(24)-C(25)-C(26) 103.7(6) C(28A)-C(25)-C(26) 73.1(8) C(28)-C(25)-C(26) 104.0(8) C(27A)-C(25)-C(26) 139.6(8) C(26A)-C(25)-C(26) 49.7(9) _____________________________________________________________ Symmetry transformations used to generate equivalent atoms: Table 4. Anisotropic displacement parameters (2x 103) for kun16. The anisotropic displacement factor exponent takes the form: -2p2[ h2 a*2U11 + ... + 2 h k a* b* U12 ] ______________________________________________________________________________ U11 U22 U33 U23 U13 U12 ______________________________________________________________________________ Cr(1) 37(1) 41(1) 55(1) 15(1) 9(1) 17(1) Cl(1) 40(1) 50(1) 128(1) 18(1) 11(1) 21(1) N(1) 41(1) 49(2) 46(1) 15(1) 8(1) 19(1) N(2) 44(1) 46(1) 41(1) 15(1) 11(1) 23(1) N(3) 51(2) 46(2) 54(1) 19(1) 13(1) 22(1) N(4) 46(2) 42(2) 59(2) 15(1) 14(1) 19(1) N(5) 48(2) 60(2) 51(1) 24(1) 10(1) 28(1) N(6) 47(2) 53(2) 44(1) 18(1) 5(1) 24(1) N(7) 44(2) 45(2) 67(2) 18(1) 10(1) 19(1) N(8) 43(2) 45(2) 68(2) 18(1) 7(1) 18(1) B(1) 48(2) 57(2) 53(2) 23(2) 11(2) 28(2) C(1) 36(2) 68(2) 58(2) 21(2) 9(1) 24(2) C(2) 39(2) 73(2) 54(2) 25(2) 17(1) 15(2) C(3) 42(2) 49(2) 40(1) 15(1) 9(1) 13(1) C(4) 54(2) 57(2) 43(2) 21(1) 8(1) 17(2) C(8) 75(3) 47(2) 61(2) 21(2) 19(2) 24(2) C(9) 58(2) 45(2) 70(2) 15(2) 15(2) 10(2) C(10) 44(2) 49(2) 69(2) 15(2) 14(2) 12(2) C(11) 44(2) 52(2) 115(3) 4(2) 16(2) 9(2) C(12) 56(3) 77(4) 275(10) 11(5) 37(5) 7(3) C(13) 83(3) 88(3) 112(4) 42(3) 60(3) 40(3) C(14) 66(3) 88(3) 90(3) -2(3) -16(2) 38(3) C(15) 56(2) 84(3) 62(2) 35(2) 13(2) 40(2) C(16) 53(2) 101(3) 49(2) 33(2) 4(2) 36(2) C(17) 43(2) 64(2) 44(2) 25(1) 9(1) 20(2) C(18) 48(2) 70(2) 44(2) 19(2) 5(1) 20(2) C(22) 46(2) 62(2) 70(2) 19(2) 10(2) 20(2) C(23) 43(2) 58(2) 68(2) 17(2) 5(2) 8(2) C(24) 48(2) 44(2) 57(2) 14(1) 2(1) 7(2) C(25) 72(3) 48(2) 97(3) 18(2) -5(2) 8(2) ______________________________________________________________________________ Table 5. Hydrogen coordinates ( x 104) and isotropic displacement parameters (2x 10 3) for kun16. ________________________________________________________________________________ x y z U(eq) ________________________________________________________________________________ H(1A) 5361 7988 4565 62 H(2A) 5630 6875 5720 64 H(8B) 9109 10551 3875 70 H(9A) 11512 10771 3947 71 H(12A) 13323 10203 3193 218 H(12B) 14197 9572 3622 218 H(12C) 13342 10203 4340 218 H(13A) 12190 8446 1829 131 H(13B) 11542 7344 2126 131 H(13C) 13086 7824 2245 131 H(14A) 12329 8506 4825 126 H(14B) 13175 7860 4112 126 H(14C) 11632 7377 3997 126 H(15A) 5546 8174 1590 72 H(16A) 5668 6880 -42 75 H(22A) 5610 5192 2699 70 H(23A) 4757 3128 2179 69 H(1B) 6870(40) 9050(30) 3360(30) 56(10) H(8N) 8590(40) 4040(30) 2410(30) 55(11) ________________________________________________________________________________ BDTX$ % h i  0 1 g h l m y z ))R*T*\*^****+++ ++++B+F+++++,,,, , , ,,1122/20242526222V5W5OJQJCJEHOJQJaJCJOJQJaJ jUCJOJQJaJO     Kf ` I&#$/ 4!'|.dh1$7$8$H$W5MJcVұ˾V7P 73-ImKPcâɪpS c;ȷWukF\ysdK>V1B>H%Zh{ : 6jIJnc$b4 ?$;xz. 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Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 32984 6453 7331 32670 52.6 171.256 5.20 2.28 0.067 0.002 0.3 0.062 0.087 0.85 -01 00 00 34 30 18 1.000 2379 409 1534 2379 17.9 629.294 16.01 2.43 0.082 -0.001 1.3 0.071 0.066 0.90 02 01 -01 25 22 12 2.000 218 15 163 218 1.4 1532.887 33.02 2.81 0.072 -0.003 2.4 0.065 0.034 0.81 04 00 -04 13 10 11 3.000 66 5 53 66 0.0 4822.048 74.01 3.16 0.046 -0.005 3.4 0.046 0.045 1.28 02 01 -02 07 09 09 4.000 27 1 25 27 0.0 4734.913 67.35 3.22 0.065 -0.005 4.4 0.059 0.013 0.37 03 02 -07 08 09 13 5.000 5 0 4 5 0.0 10453.279 117.58 3.15 0.045 0.030 5.4 0.000 0.000 0.00 -01 04 -01 05 13 10 6.000 6 0 6 6 0.0 17106.500 127.45 3.43 0.051 -0.003 6.4 0.000 0.000 0.00 -04 07 -03 08 08 06 7.000 5 0 5 5 0.0 9944.681 92.03 3.45 0.081 0.000 7.4 0.000 0.000 0.00 00 03 01 03 06 05 8.000 1 0 1 1 0.0 10018.900 85.56 3.26 0.102 0.102 8.7 0.000 0.000 0.00 03 -06 04 03 06 04 9.000 1 0 1 1 0.0 5362.400 51.86 3.52 0.180 -0.180 9.3 0.000 0.000 0.00 03 09 -05 03 09 05 10.000 1 0 1 1 0.0 9293.900 69.83 3.47 0.156 -0.156 10.9 0.000 0.000 0.00 04 13 -04 04 13 04 11.000 1 0 1 1 0.0 16949.500 117.95 3.65 0.098 -0.098 11.6 0.000 0.000 0.00 02 15 00 02 15 00 12.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 00 00 00 00 00 00 13.000 1 0 1 1 0.0 45622.199 173.80 4.86 0.078 -0.078 13.5 0.000 0.000 0.00 -01 16 -01 01 16 01 14.000 1 0 1 1 0.0 7789.000 93.39 5.11 0.155 -0.155 14.5 0.000 0.000 0.00 -09 17 -02 09 17 02 15.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 00 00 00 00 00 00 16.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 00 00 00 00 00 00 17.000 1 0 1 1 0.0 12629.500 95.61 5.01 0.178 -0.178 17.0 0.000 0.000 0.00 03 10 -06 03 10 06 18.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 00 00 00 00 00 00 19.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 00 00 00 00 00 00 20.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 00 00 00 00 00 00 21.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 00 00 00 00 00 00 22.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 00 00 00 00 00 00 23.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 00 00 00 00 00 00 24.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 00 00 00 00 00 00 25.000 Overall # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 35697 6883 7342 35383 49.8 230.785 6.87 2.30 0.070 0.000 0.4 0.063 0.079 0.87 -01 00 00 33 29 17 1.000 Centric # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 4395 1203 1394 4294 60.9 453.053 14.59 2.38 0.043 0.000 0.4 0.036 0.068 1.22 01 00 00 36 33 20 1.000 Coverage Statistics ...... Shell ..... Angstrms #Obs Theory %Compl Redund Rsym Pairs %Pairs Rshell #Sigma %<2s to 1.615 842 844 99.76 6.78 0.039 831 98.46 0.039 23.64 17.2 to 1.282 1624 1626 99.88 6.68 0.045 1609 98.95 0.069 7.77 24.3 to 1.120 2372 2380 99.66 6.40 0.050 2355 98.95 0.085 5.22 34.4 to 1.018 3130 3133 99.90 6.11 0.054 3109 99.23 0.103 3.88 42.1 to 0.945 3874 3886 99.69 5.86 0.057 3843 98.89 0.131 2.84 54.3 to 0.889 4597 4604 99.85 5.64 0.060 4548 98.78 0.166 2.14 66.4 to 0.845 5351 5366 99.72 5.44 0.063 5274 98.29 0.198 1.64 75.5 to 0.808 6083 6098 99.75 5.26 0.066 5970 97.90 0.251 1.22 84.7 to 0.777 6816 6829 99.81 5.09 0.069 6647 97.33 0.331 0.85 93.1 to 0.750 7342 7555 97.18 4.86 0.070 6883 91.11 0.322 0.82 94.0 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + XL - CRYSTAL STRUCTURE REFINEMENT - SHELXTL Ver. 5.10 DOS/WIN95/NT + + Copyright(c) 1997 Bruker Analytical X-ray Systems. All Rights Reserved + + kun08 started at 10:25:02 on 09-Jul-2001 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TITL kun08 in Pca2(1) CELL 0.71073 18.8997 9.7921 29.6751 90.000 90.000 90.000 ZERR 8.00 0.0010 0.0005 0.0015 0.000 0.000 0.000 LATT -1 SYMM -X, -Y, 0.5+Z SYMM 0.5+X, -Y, Z SYMM 0.5-X, Y, 0.5+Z SFAC C H B N Cr UNIT 200 344 8 48 8 V = 5491.90 F(000) = 2112.0 Mu = 0.44 mm-1 Cell Wt = 3923.71 Rho = 1.186 TEMP -120 acta omit 0 0 2 omit 0 0 -2 omit 4 0 0 omit 6 0 -11 omit 6 0 11 omit 4 0 -8 omit 4 0 8 omit 3 1 -1 omit 1 5 6 omit 1 5 -6 omit 0 0 -6 omit 1 3 12 L.S. 4 BOND FMAP 2 PLAN 10 twin bind b1 h1 bind b1' h1' dfix 1.00 0.01 b1 h1 b1' h1' WGHT 0.1697 BASF 0.16634 FVAR 0.18515 1.48142 CR1 5 0.893083 0.763222 0.876395 11.00000 0.02585 0.02597 = 0.03163 0.00120 0.00095 0.00466 CR1' 5 0.860865 0.278572 0.608078 11.00000 0.03942 0.03982 = 0.05098 -0.00228 -0.00326 -0.00316 B1 3 0.739534 0.845246 0.852365 11.00000 0.01584 0.01271 = 0.01400 0.00131 0.00300 -0.00376 H1 2 0.690340 0.873396 0.843405 11.00000 0.00831 B1' 3 1.013103 0.361205 0.631965 11.00000 0.01429 0.00942 = 0.01973 -0.00207 -0.00197 -0.00302 H1' 2 1.064612 0.385335 0.636462 11.00000 0.01704 N1 4 0.863392 0.899803 0.822109 11.00000 0.01271 0.01906 = 0.01668 0.00014 0.00135 0.00377 N2 4 0.790839 0.907748 0.818058 11.00000 0.01035 0.01296 = 0.01773 -0.00061 -0.00083 0.00135 N3 4 0.823394 0.875294 0.916988 11.00000 0.01524 0.01634 = 0.02277 0.00100 -0.00482 0.00330 N4 4 0.757325 0.896371 0.900176 11.00000 0.01477 0.01280 = 0.02119 -0.00285 -0.00014 -0.00020 N5 4 0.804883 0.619472 0.864430 11.00000 0.01804 0.01823 = 0.01694 -0.00067 0.00493 0.00249 N6 4 0.743747 0.686820 0.852458 11.00000 0.01426 0.01501 = 0.01214 0.00216 0.00323 0.00019 N1' 4 0.946110 0.137362 0.620370 11.00000 0.01395 0.01345 = 0.02148 -0.00312 -0.00186 -0.00587 N2' 4 1.009458 0.203369 0.631426 11.00000 0.01286 0.01048 = 0.02146 0.00016 -0.00077 -0.00330 N3' 4 0.889960 0.408629 0.663372 11.00000 0.00867 0.01499 = 0.02222 -0.00200 0.00059 -0.00007 N4' 4 0.962266 0.420037 0.667937 11.00000 0.01081 0.01390 = 0.02221 -0.00073 -0.00050 0.00225 N5' 4 0.928507 0.400685 0.566862 11.00000 0.01514 0.01476 = 0.02028 -0.00477 -0.00293 -0.00157 N6' 4 0.994216 0.419218 0.585367 11.00000 0.01688 0.01427 = 0.02073 0.00030 -0.00343 -0.00173 C1 1 0.773978 0.987082 0.782189 11.00000 0.01804 0.01721 = 0.02275 0.00143 -0.00489 0.00141 C2 1 0.836920 1.031420 0.763412 11.00000 0.02219 0.01379 = 0.01641 0.00292 0.00428 -0.00116 AFIX 43 H2A 2 0.841850 1.088029 0.737604 11.00000 -1.20000 AFIX 0 C3 1 0.890670 0.978804 0.788819 11.00000 0.01447 0.01179 = 0.01843 -0.00194 0.00641 0.00082 C4 1 0.699857 1.019326 0.767315 11.00000 0.01880 0.03832 = 0.02707 0.01739 -0.00803 -0.00255 AFIX 33 H4A 2 0.666082 0.973849 0.787383 11.00000 -1.50000 H4B 2 0.692829 0.986883 0.736396 11.00000 -1.50000 H4C 2 0.692308 1.118279 0.768463 11.00000 -1.50000 AFIX 0 C5 1 0.969297 0.996795 0.781578 11.00000 0.02202 0.01908 = 0.02058 -0.00307 0.00397 -0.00409 C6 1 1.007270 1.019953 0.827511 11.00000 0.01682 0.02255 = 0.02541 -0.00406 0.00044 -0.00239 AFIX 33 H6A 2 0.998533 0.941656 0.847314 11.00000 -1.50000 H6B 2 0.988912 1.103127 0.841676 11.00000 -1.50000 H6C 2 1.058264 1.029650 0.822454 11.00000 -1.50000 AFIX 0 C7 1 1.000961 0.868039 0.760192 11.00000 0.01903 0.02621 = 0.03152 -0.01667 0.00506 0.00040 AFIX 33 H7A 2 0.977957 0.850694 0.731154 11.00000 -1.50000 H7B 2 0.993333 0.789896 0.780245 11.00000 -1.50000 H7C 2 1.051832 0.881225 0.755507 11.00000 -1.50000 AFIX 0 C8 1 0.982200 1.120008 0.750969 11.00000 0.02279 0.02517 = 0.03586 0.00475 0.00655 -0.00220 AFIX 33 H8A 2 0.958602 1.105338 0.721964 11.00000 -1.50000 H8B 2 1.033147 1.131255 0.746071 11.00000 -1.50000 H8C 2 0.963117 1.202365 0.765265 11.00000 -1.50000 AFIX 0 C9 1 0.716107 0.960829 0.931171 11.00000 0.01933 0.01727 = 0.02466 -0.00253 0.00465 0.00338 C10 1 0.758600 0.983483 0.968382 11.00000 0.03188 0.02790 = 0.01395 -0.00409 0.00290 0.00412 AFIX 43 H10A 2 0.745395 1.029168 0.995343 11.00000 -1.20000 AFIX 0 C11 1 0.823436 0.927415 0.958936 11.00000 0.02352 0.02399 = 0.01446 0.00274 -0.00050 0.00438 C12 1 0.640278 0.994422 0.923307 11.00000 0.02207 0.03841 = 0.03146 -0.01203 0.00333 0.01316 AFIX 33 H12A 2 0.620919 1.040003 0.949997 11.00000 -1.50000 H12B 2 0.613776 0.910186 0.917553 11.00000 -1.50000 H12C 2 0.636225 1.055188 0.897194 11.00000 -1.50000 AFIX 0 C13 1 0.889244 0.921679 0.988842 11.00000 0.03043 0.05610 = 0.01832 -0.00403 -0.00628 0.00840 C14 1 0.949194 0.845808 0.963609 11.00000 0.05745 0.17112 = 0.06272 -0.02493 -0.02447 0.04014 AFIX 33 H14A 2 0.991358 0.841832 0.982786 11.00000 -1.50000 H14B 2 0.960466 0.894710 0.935704 11.00000 -1.50000 H14C 2 0.933710 0.752853 0.956362 11.00000 -1.50000 AFIX 0 C15 1 0.875337 0.821068 1.025632 11.00000 0.13623 0.10675 = 0.12601 0.06946 -0.10202 -0.03301 AFIX 33 H15A 2 0.837119 0.855003 1.044939 11.00000 -1.50000 H15B 2 0.918326 0.808869 1.043654 11.00000 -1.50000 H15C 2 0.861442 0.733329 1.012438 11.00000 -1.50000 AFIX 0 C16 1 0.901357 1.054924 1.010921 11.00000 0.14455 0.06268 = 0.16814 0.00579 -0.13432 -0.00225 AFIX 33 H16A 2 0.857326 1.086234 1.024974 11.00000 -1.50000 H16B 2 0.916745 1.121789 0.988388 11.00000 -1.50000 H16C 2 0.938030 1.045107 1.034041 11.00000 -1.50000 AFIX 0 C17 1 0.690875 0.595304 0.846209 11.00000 0.02133 0.01699 = 0.01569 -0.00262 0.00410 -0.00521 C18 1 0.718299 0.466849 0.853078 11.00000 0.02816 0.01977 = 0.01668 0.00060 0.00305 -0.00342 AFIX 43 H18A 2 0.693891 0.382429 0.850394 11.00000 -1.20000 AFIX 0 C19 1 0.788986 0.485368 0.864748 11.00000 0.02962 0.01306 = 0.01372 -0.00232 0.00272 0.00014 C20 1 0.617087 0.638894 0.833561 11.00000 0.02198 0.03017 = 0.03273 0.00314 -0.00318 -0.01084 AFIX 33 H20A 2 0.615168 0.738688 0.831383 11.00000 -1.50000 H20B 2 0.583717 0.607676 0.856644 11.00000 -1.50000 H20C 2 0.604358 0.598684 0.804427 11.00000 -1.50000 AFIX 0 C21 1 0.842756 0.376479 0.876342 11.00000 0.03251 0.01303 = 0.02094 -0.00088 -0.00025 0.00043 C22 1 0.900744 0.375041 0.839897 11.00000 0.05110 0.02799 = 0.03011 0.00475 0.00865 0.02360 AFIX 33 H22A 2 0.923187 0.465135 0.838322 11.00000 -1.50000 H22B 2 0.879562 0.352944 0.810649 11.00000 -1.50000 H22C 2 0.936388 0.306129 0.847524 11.00000 -1.50000 AFIX 0 C23 1 0.876179 0.405097 0.922471 11.00000 0.05029 0.01674 = 0.03687 -0.00127 -0.00932 0.00887 AFIX 33 H23A 2 0.898689 0.495248 0.922097 11.00000 -1.50000 H23B 2 0.911807 0.335173 0.929055 11.00000 -1.50000 H23C 2 0.839401 0.403159 0.945742 11.00000 -1.50000 AFIX 0 C24 1 0.809101 0.234329 0.877439 11.00000 0.05158 0.01065 = 0.04029 0.00226 -0.00050 -0.00253 AFIX 33 H24A 2 0.771549 0.232375 0.900203 11.00000 -1.50000 H24B 2 0.845233 0.166311 0.885010 11.00000 -1.50000 H24C 2 0.788975 0.213293 0.847805 11.00000 -1.50000 AFIX 0 C25 1 0.992742 0.672560 0.865655 11.00000 0.02005 0.02927 = 0.15178 0.03204 0.01669 0.00607 AFIX 33 H25A 2 1.030034 0.739937 0.871330 11.00000 -1.50000 H25B 2 0.995956 0.640529 0.834435 11.00000 -1.50000 H25C 2 0.998600 0.595035 0.886204 11.00000 -1.50000 AFIX 0 C1' 1 1.060615 0.111979 0.639435 11.00000 0.01892 0.02208 = 0.01131 -0.00157 0.00154 0.00099 C2' 1 1.032723 -0.017187 0.633917 11.00000 0.02563 0.01367 = 0.02379 0.00380 -0.00076 0.00712 AFIX 43 H2'A 2 1.056617 -0.101810 0.637597 11.00000 -1.20000 AFIX 0 C3' 1 0.961165 0.002676 0.621643 11.00000 0.01724 0.01658 = 0.01883 -0.00249 0.00353 -0.00011 C4' 1 1.133566 0.149470 0.652456 11.00000 0.01583 0.02505 = 0.03856 0.00148 -0.00379 0.00480 AFIX 33 H4'A 2 1.137648 0.249123 0.654050 11.00000 -1.50000 H4'B 2 1.166858 0.114188 0.629972 11.00000 -1.50000 H4'C 2 1.144558 0.109953 0.681978 11.00000 -1.50000 AFIX 0 C5' 1 0.905172 -0.105102 0.610722 11.00000 0.02933 0.01360 = 0.02610 -0.00337 -0.00248 -0.00320 C6' 1 0.879726 -0.081053 0.561963 11.00000 0.04053 0.02744 = 0.03013 -0.00669 -0.00353 -0.00787 AFIX 33 H6'A 2 0.858442 0.009931 0.559617 11.00000 -1.50000 H6'B 2 0.844486 -0.150352 0.553963 11.00000 -1.50000 H6'C 2 0.920085 -0.087462 0.541338 11.00000 -1.50000 AFIX 0 C7' 1 0.846519 -0.095346 0.645185 11.00000 0.03910 0.02900 = 0.03807 -0.00456 0.01348 -0.01228 AFIX 33 H7'A 2 0.865977 -0.110886 0.675363 11.00000 -1.50000 H7'B 2 0.810460 -0.164520 0.638690 11.00000 -1.50000 H7'C 2 0.825085 -0.004305 0.643849 11.00000 -1.50000 AFIX 0 C8' 1 0.938802 -0.246659 0.613784 11.00000 0.04473 0.01526 = 0.05634 -0.00930 -0.01395 0.00077 AFIX 33 H8'A 2 0.955350 -0.262649 0.644634 11.00000 -1.50000 H8'B 2 0.978952 -0.252027 0.592961 11.00000 -1.50000 H8'C 2 0.903679 -0.316111 0.605722 11.00000 -1.50000 AFIX 0 C9' 1 0.977882 0.493465 0.704803 11.00000 0.01755 0.01504 = 0.01714 -0.00050 -0.00426 -0.00137 C10' 1 0.915959 0.535470 0.724715 11.00000 0.02090 0.02014 = 0.01813 -0.00637 0.00295 -0.00413 AFIX 43 H10B 2 0.910852 0.590445 0.750891 11.00000 -1.20000 AFIX 0 C11' 1 0.861792 0.479556 0.698002 11.00000 0.01474 0.02444 = 0.01633 0.00120 -0.00106 -0.00254 C12' 1 1.053559 0.526873 0.718123 11.00000 0.01832 0.03404 = 0.02696 -0.00944 -0.00710 0.00207 AFIX 33 H12D 2 1.086321 0.480587 0.697582 11.00000 -1.50000 H12E 2 1.062193 0.495799 0.749030 11.00000 -1.50000 H12F 2 1.060971 0.625780 0.716349 11.00000 -1.50000 AFIX 0 C13' 1 0.781510 0.496413 0.704443 11.00000 0.01234 0.02767 = 0.02322 0.00405 0.00612 0.00137 C14' 1 0.746357 0.528399 0.659585 11.00000 0.01640 0.02832 = 0.02538 0.00261 -0.00092 0.00780 AFIX 33 H14D 2 0.695252 0.538582 0.664048 11.00000 -1.50000 H14E 2 0.755330 0.453706 0.638361 11.00000 -1.50000 H14F 2 0.765831 0.613528 0.647432 11.00000 -1.50000 AFIX 0 C15' 1 0.752100 0.362658 0.723930 11.00000 0.01732 0.03408 = 0.05186 0.01616 0.00693 0.00120 AFIX 33 H15D 2 0.774882 0.343678 0.752927 11.00000 -1.50000 H15E 2 0.761745 0.287594 0.702969 11.00000 -1.50000 H15F 2 0.700907 0.371356 0.728327 11.00000 -1.50000 AFIX 0 C16' 1 0.768895 0.613840 0.737336 11.00000 0.02174 0.04043 = 0.02942 -0.00936 0.01145 0.00718 AFIX 33 H16D 2 0.791203 0.592541 0.766307 11.00000 -1.50000 H16E 2 0.717919 0.626463 0.741720 11.00000 -1.50000 H16F 2 0.789466 0.697879 0.725090 11.00000 -1.50000 AFIX 0 C17' 1 1.033227 0.497363 0.557722 11.00000 0.02314 0.02005 = 0.01968 0.00137 0.00524 -0.00018 C18' 1 0.991920 0.531998 0.520688 11.00000 0.02743 0.02705 = 0.02754 0.00759 0.00232 -0.00256 AFIX 43 H18B 2 1.005328 0.586751 0.495678 11.00000 -1.20000 AFIX 0 C19' 1 0.926776 0.469531 0.527982 11.00000 0.02656 0.02141 = 0.01613 -0.00390 -0.00222 0.00358 C20' 1 1.107929 0.543723 0.568016 11.00000 0.02006 0.02953 = 0.03650 0.00595 0.00698 -0.00513 AFIX 33 H20D 2 1.123196 0.504618 0.596818 11.00000 -1.50000 H20E 2 1.109189 0.643613 0.569891 11.00000 -1.50000 H20F 2 1.139752 0.512944 0.544002 11.00000 -1.50000 AFIX 0 C21' 1 0.861361 0.474437 0.498560 11.00000 0.03320 0.03664 = 0.01917 -0.00594 -0.00619 0.01057 C22' 1 0.848008 0.336796 0.477558 11.00000 0.06574 0.04920 = 0.05304 -0.02409 -0.02698 0.01234 AFIX 33 H22D 2 0.840778 0.268793 0.501346 11.00000 -1.50000 H22E 2 0.888849 0.310560 0.459144 11.00000 -1.50000 H22F 2 0.805709 0.341482 0.458519 11.00000 -1.50000 AFIX 0 C23' 1 0.797021 0.520481 0.526647 11.00000 0.02396 0.06796 = 0.03100 -0.00815 -0.01415 0.01045 AFIX 33 H23D 2 0.788083 0.453797 0.550606 11.00000 -1.50000 H23E 2 0.755335 0.526936 0.507122 11.00000 -1.50000 H23F 2 0.806744 0.609978 0.540067 11.00000 -1.50000 AFIX 0 C24' 1 0.872882 0.584884 0.461093 11.00000 0.06723 0.06588 = 0.03533 0.01141 -0.01719 0.00373 AFIX 33 H24D 2 0.913733 0.559554 0.442550 11.00000 -1.50000 H24E 2 0.881538 0.673808 0.475207 11.00000 -1.50000 H24F 2 0.830583 0.590395 0.442078 11.00000 -1.50000 AFIX 0 C25' 1 0.7%'-57&& 0.2 +/7:%&0 )K;-# 0?!> 4')&1":0 >1()%'650. ..47!/0= .0!<# 0000>>!%4%#19$4 >"1 %%5)<= ?8)%&)":00,'. 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657.83 422.51 657.26 L 422.51 657.26 422.19 656.69 L 422.19 656.69 422.00 656.13 L 422.00 656.13 421.60 655.56 L 421.60 655.56 420.98 655.00 L 420.98 655.00 421.40 654.43 L 421.40 654.43 421.35 653.87 L 421.35 653.87 421.32 653.30 L 421.32 653.30 421.90 652.74 L 421.90 652.74 422.43 652.17 L 422.43 652.17 422.08 651.61 L 422.08 651.61 421.59 651.04 L 421.59 651.04 421.87 650.48 L 421.87 650.48 422.30 649.91 L 422.30 649.91 422.00 649.35 L 422.00 649.35 421.26 648.78 L 421.26 648.78 420.77 648.22 L 420.77 648.22 419.79 647.65 L 419.79 647.65 418.85 647.09 L 418.85 647.09 418.32 646.52 L 418.32 646.52 418.09 645.96 L 418.09 645.96 418.11 645.39 L 418.11 645.39 418.22 644.82 L 418.22 644.82 418.32 644.26 L 418.32 644.26 417.36 643.69 L 417.36 643.69 417.75 643.13 L 417.75 643.13 417.63 642.56 L 417.63 642.56 417.42 642.00 L 417.42 642.00 417.22 641.43 L 417.22 641.43 417.14 640.87 L 417.14 640.87 416.56 640.30 L 416.56 640.30 416.33 639.74 L 416.33 639.74 417.01 639.17 L 417.01 639.17 417.49 638.61 L 417.49 638.61 417.60 638.04 L 417.60 638.04 418.13 637.48 L 418.13 637.48 418.24 636.91 L 418.24 636.91 417.93 636.35 L 417.93 636.35 418.06 635.78 L 418.06 635.78 418.21 635.22 L 418.21 635.22 417.89 634.65 L 417.89 634.65 417.70 634.08 L 417.70 634.08 417.30 633.52 L 417.30 633.52 417.27 632.95 L 417.27 632.95 417.37 632.39 L 417.37 632.39 417.69 631.82 L 417.69 631.82 418.38 631.26 L 418.38 631.26 419.07 630.69 L 419.07 630.69 419.26 630.13 L 419.26 630.13 419.36 629.56 L 0.5 W M 70 629.00 290 629.00 L 310 629.00 530 629.00 L 1 W B 424.29 628.43 424.28 627.87 L 424.28 627.87 424.33 627.30 L 424.33 627.30 424.51 626.74 L 424.51 626.74 424.56 626.17 L 424.56 626.17 424.73 625.61 L 424.73 625.61 424.70 625.04 L 424.70 625.04 424.80 624.48 L 424.80 624.48 424.30 623.91 L 424.30 623.91 423.23 623.35 L 423.23 623.35 423.14 622.78 L 423.14 622.78 423.40 622.22 L 423.40 622.22 423.62 621.65 L 423.62 621.65 423.74 621.09 L 423.74 621.09 423.72 620.52 L 423.72 620.52 423.12 619.96 L 423.12 619.96 422.24 619.39 L 422.24 619.39 422.78 618.83 L 422.78 618.83 423.13 618.26 L 423.13 618.26 423.06 617.70 L 423.06 617.70 422.53 617.13 L 422.53 617.13 422.21 616.56 L 422.21 616.56 421.59 616.00 L 421.59 616.00 421.54 615.43 L 421.54 615.43 421.82 614.87 L 421.82 614.87 422.20 614.30 L 422.20 614.30 421.70 613.74 L 421.70 613.74 421.02 613.17 L 421.02 613.17 420.43 612.61 L 420.43 612.61 419.46 612.04 L 419.46 612.04 418.44 611.48 L 418.44 611.48 418.30 610.91 L 418.30 610.91 418.62 610.35 L 418.62 610.35 418.62 609.78 L 418.62 609.78 418.77 609.22 L 418.77 609.22 419.02 608.65 L 419.02 608.65 419.53 608.09 L 419.53 608.09 420.18 607.52 L 420.18 607.52 420.71 606.96 L 420.71 606.96 420.71 606.39 L 420.71 606.39 420.71 605.82 L 420.71 605.82 420.71 605.26 L 420.71 605.26 420.02 604.69 L 420.02 604.69 419.35 604.13 L 419.35 604.13 419.00 603.56 L 419.00 603.56 418.62 603.00 L 418.62 603.00 417.85 602.43 L 417.85 602.43 417.52 601.87 L 417.52 601.87 417.57 601.30 L 417.57 601.30 417.49 600.74 L 417.49 600.74 417.45 600.17 L 417.45 600.17 418.03 599.61 L 418.03 599.61 418.38 599.04 L 418.38 599.04 418.71 598.48 L 418.71 598.48 419.42 597.91 L 419.42 597.91 419.57 597.35 L 419.57 597.35 418.54 596.78 L 418.54 596.78 418.41 596.22 L 418.41 596.22 418.88 595.65 L 418.88 595.65 418.54 595.09 L 418.54 595.09 418.31 594.52 L 418.31 594.52 418.56 593.95 L 418.56 593.95 418.84 593.39 L 418.84 593.39 419.25 592.82 L 419.25 592.82 419.54 592.26 L 419.54 592.26 418.81 591.69 L 418.81 591.69 418.10 591.13 L 418.10 591.13 417.80 590.56 L 417.80 590.56 417.69 590.00 L 417.69 590.00 417.96 589.43 L 417.96 589.43 418.21 588.87 L 418.21 588.87 418.28 588.30 L 418.28 588.30 418.31 587.74 L 418.31 587.74 418.23 587.17 L 418.23 587.17 418.24 586.61 L 418.24 586.61 418.30 586.04 L 418.30 586.04 418.33 585.48 L 418.33 585.48 418.32 584.91 L 418.32 584.91 418.31 584.35 L 0.5 W M 70 583.78 290 583.78 L 310 583.78 530 583.78 L 1 W B 422.33 583.22 422.41 582.65 L 422.41 582.65 422.68 582.09 L 422.68 582.09 422.56 581.52 L 422.56 581.52 422.51 580.96 L 422.51 580.96 422.64 580.39 L 422.64 580.39 422.80 579.83 L 422.80 579.83 423.37 579.26 L 423.37 579.26 424.31 578.70 L 424.31 578.70 423.46 578.13 L 423.46 578.13 422.53 577.56 L 422.53 577.56 422.38 577.00 L 422.38 577.00 421.77 576.43 L 421.77 576.43 421.40 575.87 L 421.40 575.87 421.23 575.30 L 421.23 575.30 421.07 574.74 L 421.07 574.74 421.14 574.17 L 421.14 574.17 421.40 573.61 L 421.40 573.61 421.41 573.04 L 421.41 573.04 421.61 572.48 L 421.61 572.48 421.89 571.91 L 421.89 571.91 422.09 571.35 L 422.09 571.35 421.54 570.78 L 421.54 570.78 420.49 570.22 L 420.49 570.22 419.85 569.65 L 419.85 569.65 419.60 569.09 L 419.60 569.09 419.12 568.52 L 419.12 568.52 419.27 567.96 L 419.27 567.96 419.27 567.39 L 419.27 567.39 419.23 566.83 L 419.23 566.83 419.71 566.26 L 419.71 566.26 420.86 565.69 L 420.86 565.69 420.96 565.13 L 420.96 565.13 420.96 564.56 L 420.96 564.56 420.94 564.00 L 420.94 564.00 420.89 563.43 L 420.89 563.43 420.41 562.87 L 420.41 562.87 419.87 562.30 L 419.87 562.30 419.89 561.74 L 419.89 561.74 419.28 561.17 L 419.28 561.17 419.04 560.61 L 419.04 560.61 419.81 560.04 L 419.81 560.04 420.17 559.48 L 420.17 559.48 420.11 558.91 L 420.11 558.91 420.56 558.35 L 420.56 558.35 421.06 557.78 L 421.06 557.78 421.27 557.22 L 421.27 557.22 421.69 556.65 L 421.69 556.65 421.82 556.09 L 421.82 556.09 421.57 555.52 L 421.57 555.52 421.81 554.96 L 421.81 554.96 421.87 554.39 L 421.87 554.39 421.26 553.82 L 421.26 553.82 419.80 553.26 L 419.80 553.26 419.48 552.69 L 419.48 552.69 419.73 552.13 L 419.73 552.13 419.52 551.56 L 419.52 551.56 419.43 551.00 L 419.43 551.00 419.20 550.43 L 419.20 550.43 418.93 549.87 L 418.93 549.87 418.65 549.30 L 418.65 549.30 418.79 548.74 L 418.79 548.74 418.13 548.17 L 418.13 548.17 417.98 547.61 L 417.98 547.61 418.13 547.04 L 418.13 547.04 418.18 546.48 L 418.18 546.48 417.61 545.91 L 417.61 545.91 418.02 545.35 L 418.02 545.35 418.38 544.78 L 418.38 544.78 418.55 544.22 L 418.55 544.22 418.40 543.65 L 418.40 543.65 418.65 543.08 L 418.65 543.08 418.95 542.52 L 418.95 542.52 418.93 541.95 L 418.93 541.95 418.61 541.39 L 418.61 541.39 418.33 540.82 L 418.33 540.82 417.89 540.26 L 417.89 540.26 417.87 539.69 L 417.87 539.69 417.89 539.13 L 0.5 W M 70 538.57 290 538.57 L 310 538.57 530 538.57 L 1 W B 417.45 538.00 417.65 537.43 L 417.65 537.43 418.54 536.87 L 418.54 536.87 419.26 536.30 L 419.26 536.30 419.68 535.74 L 419.68 535.74 420.78 535.17 L 420.78 535.17 421.79 534.61 L 421.79 534.61 421.66 534.04 L 421.66 534.04 421.88 533.48 L 421.88 533.48 422.36 532.91 L 422.36 532.91 422.48 532.35 L 422.48 532.35 421.89 531.78 L 421.89 531.78 422.03 531.22 L 422.03 531.22 422.52 530.65 L 422.52 530.65 422.64 530.09 L 422.64 530.09 421.94 529.52 L 421.94 529.52 421.13 528.96 L 421.13 528.96 420.77 528.39 L 420.77 528.39 420.58 527.83 L 420.58 527.83 420.12 527.26 L 420.12 527.26 420.34 526.70 L 420.34 526.70 421.20 526.13 L 421.20 526.13 422.17 525.56 L 422.17 525.56 422.19 525.00 L 422.19 525.00 422.53 524.43 L 422.53 524.43 423.52 523.87 L 423.52 523.87 423.93 523.30 L 423.93 523.30 422.83 522.74 L 422.83 522.74 423.23 522.17 L 423.23 522.17 424.54 521.61 L 424.54 521.61 425.02 521.04 L 425.02 521.04 424.62 520.48 L 424.62 520.48 424.54 519.91 L 424.54 519.91 424.60 519.35 L 424.60 519.35 424.43 518.78 L 424.43 518.78 423.89 518.22 L 423.89 518.22 423.75 517.65 L 423.75 517.65 424.00 517.09 L 424.00 517.09 424.03 516.52 L 424.03 516.52 422.53 515.96 L 422.53 515.96 421.83 515.39 L 421.83 515.39 422.50 514.82 L 422.50 514.82 423.13 514.26 L 423.13 514.26 423.09 513.69 L 423.09 513.69 423.53 513.13 L 423.53 513.13 424.40 512.56 L 424.40 512.56 424.64 512.00 L 424.64 512.00 423.78 511.43 L 423.78 511.43 423.03 510.87 L 423.03 510.87 422.59 510.30 L 422.59 510.30 422.15 509.74 L 422.15 509.74 421.95 509.17 L 421.95 509.17 422.07 508.61 L 422.07 508.61 422.78 508.04 L 422.78 508.04 423.29 507.48 L 423.29 507.48 422.55 506.91 L 422.55 506.91 422.55 506.35 L 422.55 506.35 423.22 505.78 L 423.22 505.78 423.29 505.22 L 423.29 505.22 422.89 504.65 L 422.89 504.65 422.58 504.09 L 422.58 504.09 422.64 503.52 L 422.64 503.52 422.81 502.96 L 422.81 502.96 423.22 502.39 L 423.22 502.39 423.86 501.82 L 423.86 501.82 424.72 501.26 L 424.72 501.26 425.12 500.69 L 425.12 500.69 424.79 500.13 L 424.79 500.13 424.45 499.56 L 424.45 499.56 424.47 499.00 L 424.47 499.00 424.65 498.43 L 424.65 498.43 424.46 497.87 L 424.46 497.87 423.85 497.30 L 423.85 497.30 423.53 496.74 L 423.53 496.74 423.35 496.17 L 423.35 496.17 423.41 495.61 L 423.41 495.61 423.75 495.04 L 423.75 495.04 424.03 494.48 L 424.03 494.48 424.12 493.91 L 424.12 493.91 424.30 493.35 L 424.30 493.35 424.15 492.78 L 424.15 492.78 424.24 492.22 L 424.24 492.22 424.70 491.65 L 424.70 491.65 424.60 491.09 L 424.60 491.09 424.64 490.52 L 424.64 490.52 424.78 489.96 L 424.78 489.96 424.68 489.39 L 424.68 489.39 424.07 488.82 L 424.07 488.82 423.62 488.26 L 423.62 488.26 423.14 487.69 L 423.14 487.69 422.47 487.13 L 422.47 487.13 421.81 486.56 L 421.81 486.56 421.39 486.00 L 421.39 486.00 421.42 485.43 L 421.42 485.43 421.34 484.87 L 421.34 484.87 421.02 484.30 L 421.02 484.30 420.49 483.74 L 420.49 483.74 420.24 483.17 L 420.24 483.17 420.26 482.61 L 420.26 482.61 420.03 482.04 L 420.03 482.04 419.79 481.48 L 419.79 481.48 420.18 480.91 L 420.18 480.91 421.06 480.35 L 421.06 480.35 420.99 479.78 L 420.99 479.78 421.12 479.22 L 421.12 479.22 421.59 478.65 L 421.59 478.65 422.07 478.09 L 422.07 478.09 422.18 477.52 L 422.18 477.52 422.48 476.96 L 422.48 476.96 422.82 476.39 L 422.82 476.39 422.98 475.82 L 422.98 475.82 422.97 475.26 L 422.97 475.26 423.50 474.69 L 423.50 474.69 424.17 474.13 L 424.17 474.13 424.27 473.56 L 424.27 473.56 423.80 473.00 L 423.80 473.00 423.38 472.43 L 423.38 472.43 423.31 471.87 L 423.31 471.87 423.08 471.30 L 423.08 471.30 422.46 470.74 L 422.46 470.74 422.05 470.17 L 422.05 470.17 422.24 469.61 L 422.24 469.61 422.39 469.04 L 422.39 469.04 422.07 468.48 L 422.07 468.48 422.29 467.91 L 422.29 467.91 422.90 467.35 L 422.90 467.35 423.14 466.78 L 423.14 466.78 422.82 466.22 L 422.82 466.22 423.13 465.65 L 423.13 465.65 423.91 465.09 L 423.91 465.09 424.73 464.52 L 424.73 464.52 424.24 463.96 L 243.17 534.61 243.27 534.04 L 243.27 534.04 243.29 533.48 L 243.29 533.48 243.45 532.91 L 243.45 532.91 243.62 532.35 L 243.62 532.35 243.75 531.78 L 243.75 531.78 243.85 531.22 L 243.85 531.22 243.84 530.65 L 243.84 530.65 243.63 530.09 L 243.63 530.09 243.11 529.52 L 243.11 529.52 242.53 528.96 L 242.53 528.96 241.86 528.39 L 241.86 528.39 240.78 527.83 L 240.78 527.83 239.50 527.26 L 239.50 527.26 238.12 526.70 L 238.12 526.70 236.49 526.13 L 236.49 526.13 235.07 525.56 L 235.07 525.56 233.34 525.00 L 233.34 525.00 231.73 524.43 L 231.73 524.43 230.18 523.87 L 230.18 523.87 228.68 523.30 L 228.68 523.30 227.32 522.74 L 227.32 522.74 226.58 522.17 L 226.58 522.17 225.59 521.61 L 225.59 521.61 224.61 521.04 L 224.61 521.04 223.39 520.48 L 223.39 520.48 222.85 519.91 L 222.85 519.91 222.09 519.35 L 222.09 519.35 221.29 518.78 L 221.29 518.78 220.25 518.22 L 220.25 518.22 219.41 517.65 L 219.41 517.65 219.06 517.09 L 219.06 517.09 218.81 516.52 L 218.81 516.52 217.98 515.96 L 217.98 515.96 218.07 515.39 L 218.07 515.39 218.36 514.82 L 218.36 514.82 218.68 514.26 L 218.68 514.26 218.69 513.69 L 218.69 513.69 218.45 513.13 L 218.45 513.13 217.93 512.56 L 217.93 512.56 217.34 512.00 L 217.34 512.00 216.72 511.43 L 216.72 511.43 216.15 510.87 L 216.15 510.87 215.52 510.30 L 215.52 510.30 215.08 509.74 L 215.08 509.74 214.38 509.17 L 214.38 509.17 213.77 508.61 L 213.77 508.61 213.27 508.04 L 213.27 508.04 212.73 507.48 L 212.73 507.48 211.86 506.91 L 211.86 506.91 210.72 506.35 L 210.72 506.35 209.47 505.78 L 209.47 505.78 207.95 505.22 L 207.95 505.22 206.35 504.65 L 206.35 504.65 205.17 504.09 L 205.17 504.09 204.08 503.52 L 204.08 503.52 203.07 502.96 L 203.07 502.96 201.95 502.39 L 201.95 502.39 201.12 501.82 L 201.12 501.82 199.99 501.26 L 199.99 501.26 198.75 500.69 L 198.75 500.69 197.47 500.13 L 197.47 500.13 196.53 499.56 L 196.53 499.56 195.25 499.00 L 195.25 499.00 193.90 498.43 L 193.90 498.43 192.70 497.87 L 192.70 497.87 192.75 497.30 L 192.75 497.30 192.54 496.74 L 192.54 496.74 192.55 496.17 L 192.55 496.17 193.26 495.61 L 193.26 495.61 193.92 495.04 L 193.92 495.04 194.44 494.48 L 194.44 494.48 195.09 493.91 L 195.09 493.91 195.49 493.35 L 195.49 493.35 195.62 492.78 L 195.62 492.78 196.17 492.22 L 196.17 492.22 196.54 491.65 L 196.54 491.65 196.84 491.09 L 196.84 491.09 196.99 490.52 L 196.99 490.52 197.10 489.96 L 197.10 489.96 197.24 489.39 L 197.24 489.39 197.16 488.82 L 197.16 488.82 196.81 488.26 L 196.81 488.26 196.54 487.69 L 196.54 487.69 196.22 487.13 L 196.22 487.13 196.35 486.56 L 196.35 486.56 196.47 486.00 L 196.47 486.00 196.52 485.43 L 196.52 485.43 196.88 484.87 L 196.88 484.87 197.29 484.30 L 197.29 484.30 198.08 483.74 L 198.08 483.74 199.60 483.17 L 199.60 483.17 200.82 482.61 L 200.82 482.61 201.89 482.04 L 201.89 482.04 203.03 481.48 L 203.03 481.48 204.27 480.91 L 204.27 480.91 205.77 480.35 L 205.77 480.35 207.14 479.78 L 207.14 479.78 208.33 479.22 L 208.33 479.22 209.40 478.65 L 209.40 478.65 210.17 478.09 L 210.17 478.09 210.60 477.52 L 210.60 477.52 210.72 476.96 L 210.72 476.96 210.32 476.39 L 210.32 476.39 209.65 475.82 L 209.65 475.82 209.69 475.26 L 209.69 475.26 210.02 474.69 L 210.02 474.69 210.56 474.13 L 210.56 474.13 211.23 473.56 L 211.23 473.56 212.00 473.00 L 212.00 473.00 212.70 472.43 L 212.70 472.43 213.04 471.87 L 213.04 471.87 213.64 471.30 L 213.64 471.30 214.31 470.74 L 214.31 470.74 214.72 470.17 L 214.72 470.17 215.34 469.61 L 215.34 469.61 216.09 469.04 L 216.09 469.04 216.93 468.48 L 216.93 468.48 218.15 467.91 L 218.15 467.91 219.35 467.35 L 219.35 467.35 220.12 466.78 L 220.12 466.78 220.52 466.22 L 220.52 466.22 220.62 465.65 L 220.62 465.65 220.62 465.09 L 220.62 465.09 220.59 464.52 L 220.59 464.52 220.26 463.96 L 220.26 463.96 219.80 463.39 L 219.80 463.39 219.11 462.82 L 219.11 462.82 217.92 462.26 L 217.92 462.26 216.34 461.69 L 216.34 461.69 215.01 461.13 L 215.01 461.13 213.52 460.56 L 213.52 460.56 213.29 460.00 L 213.29 460.00 213.14 459.43 L 213.14 459.43 212.88 458.87 L 212.88 458.87 212.83 458.30 L 212.83 458.30 212.87 457.74 L 212.87 457.74 212.66 457.17 L 212.66 457.17 212.73 456.61 L 212.73 456.61 212.80 456.04 L 212.80 456.04 212.67 455.48 L 212.67 455.48 212.71 454.91 L 212.71 454.91 212.89 454.35 L 212.89 454.35 213.10 453.78 L 213.10 453.78 213.42 453.22 L 213.42 453.22 213.57 452.65 L 213.57 452.65 213.17 452.09 L 213.17 452.09 213.01 451.52 L 213.01 451.52 212.83 450.96 L 212.83 450.96 212.56 450.39 L 212.56 450.39 212.14 449.82 L 212.14 449.82 211.88 449.26 L 211.88 449.26 211.58 448.69 L 211.58 448.69 211.46 448.13 L 211.46 448.13 211.54 447.56 L 211.54 447.56 211.85 447.00 L 211.85 447.00 211.92 446.43 L 211.92 446.43 211.75 445.87 L 211.75 445.87 211.46 445.30 L 211.46 445.30 210.97 444.74 L 210.97 444.74 210.36 444.17 L 210.36 444.17 209.95 443.61 L 209.95 443.61 209.36 443.04 L 209.36 443.04 208.46 442.48 L 208.46 442.48 207.79 441.91 L 207.79 441.91 207.48 441.35 L 207.48 441.35 207.06 440.78 L 207.06 440.78 206.49 440.22 L 206.49 440.22 205.70 439.65 L 205.70 439.65 204.73 439.09 L 204.73 439.09 203.59 438.52 L 203.59 438.52 202.87 437.96 L 202.87 437.96 202.09 437.39 L 202.09 437.39 200.82 436.82 L 200.82 436.82 199.69 436.26 L 199.69 436.26 198.59 435.69 L 198.59 435.69 197.37 435.13 L 197.37 435.13 196.24 434.56 L 196.24 434.56 195.17 434.00 L 195.17 434.00 193.97 433.43 L 193.97 433.43 193.59 432.87 L 193.59 432.87 194.06 432.30 L 194.06 432.30 194.58 431.74 L 194.58 431.74 195.12 431.17 L 195.12 431.17 195.60 430.61 L 195.60 430.61 195.78 430.04 L 195.78 430.04 195.89 429.48 L 195.89 429.48 195.89 428.91 L 195.89 428.91 195.81 428.35 L 195.81 428.35 195.86 427.78 L 195.86 427.78 196.33 427.22 L 196.33 427.22 196.65 426.65 L 196.65 426.65 196.73 426.09 L 196.73 426.09 196.59 425.52 L 196.59 425.52 196.35 424.96 L 196.35 424.96 196.53 424.39 L 196.53 424.39 196.65 423.82 L 196.65 423.82 196.57 423.26 L 196.57 423.26 196.25 422.69 L 196.25 422.69 196.05 422.13 L 196.05 422.13 195.92 421.56 L 195.92 421.56 195.76 421.00 L 195.76 421.00 195.83 420.43 L 195.83 420.43 195.89 419.87 L 195.89 419.87 195.71 419.30 L 195.71 419.30 195.19 418.74 L 195.19 418.74 194.58 418.17 L 194.58 418.17 194.15 417.61 L 194.15 417.61 194.06 417.04 L 194.06 417.04 193.91 416.48 L 193.91 416.48 193.63 415.91 L 193.63 415.91 193.45 415.35 L 193.45 415.35 193.66 414.78 L 193.66 414.78 193.80 414.22 L 193.80 414.22 194.48 413.65 L 194.48 413.65 195.35 413.09 L 195.35 413.09 196.24 412.52 L 196.24 412.52 197.47 411.96 L 197.47 411.96 198.83 411.39 L 198.83 411.39 200.10 410.83 L 200.10 410.83 201.09 410.26 L 201.09 410.26 202.22 409.69 L 202.22 409.69 203.13 409.13 L 203.13 409.13 203.86 408.56 L 203.86 408.56 204.85 408.00 L 204.85 408.00 205.92 407.43 L 205.92 407.43 206.80 406.87 L 206.80 406.87 207.46 406.30 L 207.46 406.30 208.00 405.74 L 208.00 405.74 208.60 405.17 L 208.60 405.17 209.05 404.61 L 209.05 404.61 209.48 404.04 L 209.48 404.04 209.90 403.48 L 209.90 403.48 210.04 402.91 L 210.04 402.91 210.03 402.35 L 210.03 402.35 209.84 401.78 L 209.84 401.78 209.44 401.22 L 209.44 401.22 209.04 400.65 L 209.04 400.65 208.64 400.09 L 208.64 400.09 208.15 399.52 L 208.15 399.52 207.49 398.96 L 207.49 398.96 206.92 398.39 L 206.92 398.39 206.41 397.83 L 206.41 397.83 205.65 397.26 L 205.65 397.26 204.55 396.69 L 204.55 396.69 203.42 396.13 L 203.42 396.13 203.50 395.56 L 203.50 395.56 203.61 395.00 L 203.61 395.00 203.70 394.43 L 203.70 394.43 203.65 393.87 L 203.65 393.87 204.10 393.30 L 204.10 393.30 204.58 392.74 L 204.58 392.74 204.96 392.17 L 204.96 392.17 205.15 391.61 L 205.15 391.61 205.54 391.04 L 205.54 391.04 206.02 390.48 L 206.02 390.48 206.33 389.91 L 206.33 389.91 206.78 389.35 L 206.78 389.35 207.13 388.78 L 207.13 388.78 207.40 388.22 L 207.40 388.22 207.68 387.65 L 207.68 387.65 208.23 387.09 L 208.23 387.09 208.83 386.52 L 208.83 386.52 209.04 385.96 L 209.04 385.96 208.94 385.39 L 208.94 385.39 208.87 384.83 L 208.87 384.83 208.89 384.26 L 208.89 384.26 208.94 383.69 L 208.94 383.69 209.14 383.13 L 209.14 383.13 209.40 382.56 L 209.40 382.56 209.55 382.00 L 209.55 382.00 210.02 381.43 L 210.02 381.43 210.28 380.87 L 210.28 380.87 210.35 380.30 L 210.35 380.30 210.25 379.74 L 210.25 379.74 210.08 379.17 L 210.08 379.17 210.01 378.61 L 210.01 378.61 209.92 378.04 L 209.92 378.04 209.47 377.48 L 209.47 377.48 208.93 376.91 L 208.93 376.91 208.29 376.35 L 208.29 376.35 207.28 375.78 L 207.28 375.78 206.22 375.22 L 206.22 375.22 205.13 374.65 L 205.13 374.65 203.96 374.09 L 203.96 374.09 202.57 373.52 L 202.57 373.52 200.84 372.96 L 200.84 372.96 199.26 372.39 L 199.26 372.39 197.89 371.83 L 197.89 371.83 196.35 371.26 L 196.35 371.26 194.80 370.69 L 194.80 370.69 193.26 370.13 L 193.26 370.13 191.70 369.56 L 191.70 369.56 190.11 369.00 L 190.11 369.00 188.62 368.43 L 188.62 368.43 189.62 367.87 L 189.62 367.87 190.84 367.30 L 190.84 367.30 192.15 366.74 L 192.15 366.74 193.50 366.17 L 193.50 366.17 194.77 365.61 L 194.77 365.61 195.75 365.04 L 195.75 365.04 196.57 364.48 L 196.57 364.48 197.14 363.91 L 197.14 363.91 197.64 363.35 L 197.64 363.35 197.86 362.78 L 197.86 362.78 198.01 362.22 L 198.01 362.22 197.98 361.65 L 197.98 361.65 197.66 361.09 L 197.66 361.09 197.15 360.52 L 197.15 360.52 196.46 359.96 L 196.46 359.96 195.62 359.39 L 195.62 359.39 195.06 358.83 L 195.06 358.83 195.54 358.26 L 195.54 358.26 195.70 357.69 L 195.70 357.69 195.76 357.13 L 195.76 357.13 195.79 356.56 L 195.79 356.56 195.67 356.00 L 195.67 356.00 195.39 355.43 L 195.39 355.43 195.31 354.87 L 195.31 354.87 194.99 354.30 L 194.99 354.30 194.68 353.74 L 194.68 353.74 194.43 353.17 L 194.43 353.17 194.16 352.61 L 194.16 352.61 194.16 352.04 L 194.16 352.04 193.99 351.48 L 193.99 351.48 193.82 350.91 L 193.82 350.91 193.58 350.35 L 193.58 350.35 193.47 349.78 L 193.47 349.78 193.46 349.22 L 193.46 349.22 193.63 348.65 L 193.63 348.65 194.00 348.09 L 194.00 348.09 194.49 347.52 L 194.49 347.52 194.85 346.96 L 194.85 346.96 195.02 346.39 L 195.02 346.39 195.05 345.83 L 195.05 345.83 195.12 345.26 L 195.12 345.26 195.05 344.69 L 195.05 344.69 194.84 344.13 L 194.84 344.13 194.55 343.56 L 194.55 343.56 194.34 343.00 L 194.34 343.00 194.33 342.43 L 194.33 342.43 194.38 341.87 L 194.38 341.87 194.25 341.30 L 194.25 341.30 194.27 340.74 L 194.27 340.74 194.57 340.17 L 194.57 340.17 195.30 339.61 L 195.30 339.61 195.40 339.04 L 195.40 339.04 195.36 338.48 L 195.36 338.48 195.16 337.91 L 195.16 337.91 194.83 337.35 L 194.83 337.35 194.33 336.78 L 194.33 336.78 193.70 336.22 L 193.70 336.22 192.86 335.65 L 192.86 335.65 191.88 335.09 L 191.88 335.09 190.85 334.52 L 190.85 334.52 189.97 333.96 L 189.97 333.96 189.25 333.39 L 189.25 333.39 188.88 332.83 L 188.88 332.83 188.68 332.26 L 188.68 332.26 188.50 331.69 L 188.50 331.69 188.64 331.13 L 188.64 331.13 188.59 330.56 L 188.59 330.56 188.34 330.00 L 188.34 330.00 187.88 329.43 L 187.88 329.43 187.23 328.87 L 187.23 328.87 186.48 328.30 L 186.48 328.30 185.65 327.74 L 185.65 327.74 184.83 327.17 L 184.83 327.17 184.61 326.61 L 184.61 326.61 184.62 326.04 L 184.62 326.04 184.42 325.48 L 184.42 325.48 184.20 324.91 L 184.20 324.91 183.89 324.35 L 183.89 324.35 183.64 323.78 L 183.64 323.78 183.20 323.22 L 183.20 323.22 182.92 322.65 L 182.92 322.65 182.77 322.09 L 182.77 322.09 182.95 321.52 L 182.95 321.52 183.15 320.96 L 183.15 320.96 183.07 320.39 L 183.07 320.39 183.04 319.83 L 183.04 319.83 183.51 319.26 L 183.51 319.26 184.35 318.69 L 184.35 318.69 184.92 318.13 L 184.92 318.13 185.12 317.56 L 185.12 317.56 185.08 317.00 L 185.08 317.00 184.88 316.43 L 184.88 316.43 184.66 315.87 L 184.66 315.87 184.69 315.30 L 184.69 315.30 184.95 314.74 L 184.95 314.74 185.73 314.17 L 185.73 314.17 186.49 313.61 L 186.49 313.61 187.04 313.04 L 187.04 313.04 187.50 312.48 L 187.50 312.48 187.82 311.91 L 187.82 311.91 188.06 311.35 L 188.06 311.35 188.52 310.78 L 188.52 310.78 189.14 310.22 L 189.14 310.22 189.75 309.65 L 189.75 309.65 190.21 309.09 L 190.21 309.09 190.60 308.52 L 190.60 308.52 190.77 307.96 L 190.77 307.96 190.58 307.39 L 190.58 307.39 190.12 306.83 L 190.12 306.83 189.45 306.26 L 189.45 306.26 188.84 305.69 L 188.84 305.69 188.37 305.13 L 188.37 305.13 187.72 304.56 L 187.72 304.56 186.99 304.00 L 186.99 304.00 186.94 303.43 L 186.94 303.43 186.73 302.87 L 186.73 302.87 186.25 302.30 L 186.25 302.30 185.77 301.74 L 185.77 301.74 185.89 301.17 L 185.89 301.17 186.26 300.61 L 186.26 300.61 186.88 300.04 L 186.88 300.04 187.32 299.48 L 187.32 299.48 187.61 298.91 L 187.61 298.91 187.58 298.35 L 187.58 298.35 187.47 297.78 L 187.47 297.78 187.58 297.22 L 187.58 297.22 187.56 296.65 L 187.56 296.65 187.45 296.09 L 187.45 296.09 187.10 295.52 L 187.10 295.52 186.95 294.96 L 186.95 294.96 186.63 294.39 L 186.63 294.39 186.09 293.83 L 186.09 293.83 185.50 293.26 L 185.50 293.26 185.33 292.69 L 185.33 292.69 185.06 292.13 L 185.06 292.13 184.82 291.56 L 184.82 291.56 184.44 291.00 L 184.44 291.00 183.96 290.43 L 183.96 290.43 183.51 289.87 L 183.51 289.87 183.24 289.30 L 183.24 289.30 182.83 288.74 L 182.83 288.74 182.22 288.17 L 182.22 288.17 181.68 287.61 L 181.68 287.61 182.22 287.04 L 182.22 287.04 182.63 286.48 L 182.63 286.48 182.93 285.91 L 182.93 285.91 182.99 285.35 L 182.99 285.35 183.00 284.78 L 183.00 284.78 183.02 284.22 L 183.02 284.22 182.99 283.65 L 182.99 283.65 183.08 283.09 L 183.08 283.09 183.19 282.52 L 183.19 282.52 183.12 281.96 L 183.12 281.96 182.86 281.39 L 182.86 281.39 183.02 280.83 L 183.02 280.83 183.45 280.26 L 183.45 280.26 183.76 279.69 L 183.76 279.69 184.19 279.13 L 184.19 279.13 184.65 278.56 L 184.65 278.56 185.25 278.00 L 185.25 278.00 185.65 277.43 L 185.65 277.43 186.14 276.87 L 186.14 276.87 186.62 276.30 L 186.62 276.30 187.75 275.74 L 187.75 275.74 188.65 275.17 L 188.65 275.17 189.38 274.61 L 189.38 274.61 189.86 274.04 L 189.86 274.04 190.24 273.48 L 190.24 273.48 190.37 272.91 L 190.37 272.91 190.38 272.35 L 190.38 272.35 190.60 271.78 L 190.60 271.78 191.02 271.22 L 191.02 271.22 191.49 270.65 L 191.49 270.65 191.78 270.09 L 191.78 270.09 192.04 269.52 L 192.04 269.52 192.18 268.96 L 192.18 268.96 192.69 268.39 L 192.69 268.39 193.42 267.83 L 193.42 267.83 194.22 267.26 L 194.22 267.26 195.06 266.69 L 195.06 266.69 196.05 266.13 L 196.05 266.13 196.98 265.56 L 196.98 265.56 198.08 265.00 L 198.08 265.00 199.07 264.43 L 199.07 264.43 199.99 263.87 L 199.99 263.87 200.80 263.30 L 200.80 263.30 201.38 262.74 L 201.38 262.74 201.61 262.17 L 201.61 262.17 201.85 261.61 L 201.85 261.61 202.11 261.04 L 202.11 261.04 202.41 260.48 L 202.41 260.48 202.77 259.91 L 202.77 259.91 203.04 259.35 L 203.04 259.35 203.12 258.78 L 203.12 258.78 203.81 258.22 L 203.81 258.22 204.78 257.65 L 204.78 257.65 206.01 257.09 L 206.01 257.09 207.13 256.52 L 207.13 256.52 208.41 255.96 L 208.41 255.96 209.88 255.39 L 209.88 255.39 211.27 254.83 L 211.27 254.83 211.80 254.26 L 211.80 254.26 212.57 253.69 L 212.57 253.69 213.34 253.13 L 213.34 253.13 214.03 252.56 L 214.03 252.56 214.75 252.00 L 214.75 252.00 215.47 251.43 L 215.47 251.43 215.73 250.87 L 215.73 250.87 215.34 250.30 L 215.34 250.30 215.06 249.74 L 215.06 249.74 214.69 249.17 L 214.69 249.17 214.19 248.61 L 214.19 248.61 213.54 248.04 L 213.54 248.04 213.08 247.48 L 213.08 247.48 212.90 246.91 L 212.90 246.91 212.37 246.35 L 212.37 246.35 212.26 245.78 L 212.26 245.78 212.72 245.22{\rtf\ansi {\fonttbl{\f1\froman CG Times (W1);}{\f2\ftech Symbol;}} {\info{\title TABLES}{\author Alex Yokochi & George Sheldrick}} \margl1440\margr1440\pard\plain\sl360 \tx4240\tx6800\tx8500\tx10200\tx11900\f1 {\fs20 Table 1. Crystal data and structure refinement for kun03.\par Identification code \tab kun03\par Empirical formula \tab C64 H67 B2 Cl0 Cr F24 N8 O\par Formula weight \tab 1493.88\par Temperature \tab 173(2) K\par Wavelength \tab 0.71073 \'c5\par Crystal system \tab Monoclinic\par Space group \tab P2(1)/c\par Unit cell dimensions\tab a = 18.8242(9) \'c5\tab}{\f2\fs20 a}{\fs20 = 90\'b0.\par \tab b = 19.6196(9) \'c5\tab}{\f2\fs20 b}{\fs20 = 100.0500(10)\'b0.\par \tab c = 19.2891(9) \'c5\tab}{\f2\fs20 g}{\fs20 = 90\'b0.\par Volume\tab 7014.6(6) \'c5}{\fs14\up6 3}{\fs20\par Z\tab 4\par Density (calculated)\tab 1.415 Mg/m}{\fs14\up6 3}{\fs20 \par Absorption coefficient\tab 0.274 mm{\fs14\up6 -1}\par F(000)\tab 3060\par Crystal size\tab 0.30 x 0.30 x 0.30 mm}{\fs14\up6 3}{\fs20\par Theta range for data collection\tab 1.49 to 28.33\'b0.\par Index ranges\tab -24<=h<=19, -24<=k<=25, -25<=l<=25\par Reflections collected\tab 34239\par Independent reflections\tab 14646 [R(int) = 0.0334]\par Completeness to theta = 28.33{\'b0}\tab 83.7 % \par Absorption correction\tab Empirical from SADABS\par Max. and min. transmission\tab 0.9224 and 0.9224\par Refinement method\tab Full-matrix least-squares on F}{\fs14\up6 2}{\fs20\par Data / restraints / parameters\tab 14646 / 0 / 929\par Goodness-of-fit on F}{\fs14\up6 2}{\fs20\tab 1.033\par Final R indices [I>2sigma(I)]\tab R1 = 0.0609, wR2 = 0.1518\par R indices (all data)\tab R1 = 0.0889, wR2 = 0.1689\par Largest diff. peak and hole\tab 1.243 and -0.708 e.\'c5}{\fs14\up6 -3}{\par\page} \pard \sl360\tqc\tx2880\tqc\tx4320\tqc\tx5760\tqc\tx7200\tx11900 {\fs20 Table 2. Atomic coordinates ( x 10}{\fs14\up6 4}{\fs20 ) and equivalent isotropic displacement parameters (\'c5}{\fs14\up6 2}{\fs20 x 10}{\fs14\up6 3}{\fs20)\par for kun03. U(eq) is defined as one third of the trace of the orthogonalized U{\fs14\up6 ij} tensor.\par ________________________________________________________________________________ \par \tab x\tab y\tab z\tab U(eq)\par ________________________________________________________________________________ } \pard \sl360\tqdec\tx2880\tqdec\tx4320\tqdec\tx5760 \tqdec\tx7200\tx11900 {\fs20\par Cr(1)\tab 2250(1)\tab 2532(1)\tab 5360(1)\tab 23(1)\par N(1)\tab 811(1)\tab 2931(1)\tab 4742(1)\tab 28(1)\par N(2)\tab 1378(1)\tab 2556(1)\tab 4575(1)\tab 27(1)\par N(3)\tab 1589(1)\tab 2066(1)\tab 5979(1)\tab 25(1)\par N(4)\tab 947(1)\tab 2426(1)\tab 5948(1)\tab 26(1)\par N(5)\tab 2075(1)\tab 3423(1)\tab 5881(1)\tab 27(1)\par N(6)\tab 1368(1)\tab 3615(1)\tab 5797(1)\tab 28(1)\par N(7)\tab 2853(1)\tab 3075(1)\tab 4762(1)\tab 28(1)\par N(8)\tab 3508(1)\tab 2824(1)\tab 4687(1)\tab 31(1)\par O(2)\tab 2940(1)\tab 1888(1)\tab 5352(1)\tab 36(1)\par B(1)\tab 784(2)\tab 3088(2)\tab 5515(2)\tab 29(1)\par B(2)\tab 2745(2)\tab 6832(2)\tab 9550(2)\tab 23(1)\par C(1)\tab 3279(2)\tab 3916(2)\tab 6486(2)\tab 33(1)\par C(2)\tab 3554(2)\tab 3184(2)\tab 6590(2)\tab 44(1)\par C(3)\tab 3678(2)\tab 4302(2)\tab 5980(2)\tab 47(1)\par C(4)\tab 3440(2)\tab 4277(2)\tab 7208(2)\tab 47(1)\par C(5)\tab 2474(2)\tab 3933(1)\tab 6229(2)\tab 29(1)\par C(6)\tab 1315(2)\tab 4240(1)\tab 6069(2)\tab 33(1)\par C(7)\tab 2002(2)\tab 4455(2)\tab 6338(2)\tab 37(1)\par C(8)\tab 607(2)\tab 4587(2)\tab 6066(2)\tab 48(1)\par C(9)\tab 2128(2)\tab 991(2)\tab 6608(2)\tab 32(1)\par C(10)\tab 2856(2)\tab 1311(2)\tab 6921(2)\tab 41(1)\par C(11)\tab 2168(2)\tab 546(2)\tab 5961(2)\tab 43(1)\par C(12)\tab 1914(2)\tab 523(2)\tab 7176(2)\tab 55(1)\par C(13)\tab 1552(2)\tab 1535(1)\tab 6423(2)\tab 26(1)\par C(14)\tab 534(2)\tab 2123(1)\tab 6357(2)\tab 28(1)\par C(15)\tab 900(2)\tab 1563(2)\tab 6665(2)\tab 30(1)\par C(16)\tab -195(2)\tab 2386(2)\tab 6440(2)\tab 35(1)\par C(17)\tab 1608(2)\tab 1881(2)\tab 3496(2)\tab 33(1)\par C(18)\tab 1753(2)\tab 1227(2)\tab 3926(2)\tab 52(1)\par C(19)\tab 1136(2)\tab 1693(2)\tab 2796(2)\tab 54(1)\par C(20)\tab 2304(3)\tab 2183(2)\tab 3338(3)\tab 79(2)\par C(21)\tab 1195(2)\tab 2382(1)\tab 3884(2)\tab 28(1)\par C(22)\tab 529(2)\tab 2671(2)\tab 3618(2)\tab 34(1)\par C(23)\tab 296(2)\tab 3003(2)\tab 4168(2)\tab 33(1)\par C(24)\tab -404(2)\tab 3353(2)\tab 4180(2)\tab 46(1)\par C(25)\tab 2755(2)\tab 3641(1)\tab 4353(2)\tab 30(1)\par C(26)\tab 3824(2)\tab 3200(2)\tab 4242(2)\tab 31(1)\par C(27)\tab 2104(2)\tab 4080(2)\tab 4301(2)\tab 40(1)\par C(28)\tab 4533(2)\tab 3004(2)\tab 4043(2)\tab 36(1)\par C(29)\tab 3355(2)\tab 3728(2)\tab 4025(2)\tab 34(1)\par C(30)\tab 4978(2)\tab 2573(2)\tab 4622(2)\tab 44(1)\par C(31)\tab 4947(2)\tab 3652(2)\tab 3917(2)\tab 56(1)\par C(32)\tab 4374(2)\tab 2581(2)\tab 3359(2)\tab 49(1)\par C(33)\tab 860(2)\tab 6035(1)\tab 9781(2)\tab 26(1)\par C(34)\tab 1980(2)\tab 6412(1)\tab 9423(1)\tab 24(1)\par C(35)\tab 1516(2)\tab 6381(1)\tab 9918(1)\tab 25(1)\par C(36)\tab 1086(2)\tab 5727(1)\tab 8651(2)\tab 27(1)\par C(37)\tab 640(2)\tab 5706(1)\tab 9150(2)\tab 28(1)\par C(38)\tab 1742(2)\tab 6067(1)\tab 8789(1)\tab 25(1)\par C(39)\tab 3890(2)\tab 6597(1)\tab 8926(1)\tab 26(1)\par C(40)\tab 3359(2)\tab 6348(1)\tab 9286(1)\tab 24(1)\par C(41)\tab 3934(2)\tab 5232(1)\tab 9262(2)\tab 27(1)\par C(42)\tab 3401(2)\tab 5649(1)\tab 9438(1)\tab 26(1)\par C(43)\tab 4450(2)\tab 5491(2)\tab 8899(2)\tab 31(1)\par C(44)\tab 4417(2)\tab 6177(2)\tab 8732(2)\tab 30(1)\par C(45)\tab 2987(2)\tab 7003(1)\tab 10392(2)\tab 25(1)\par C(46)\tab 3417(2)\tab 6566(1)\tab 10857(2)\tab 27(1)\par C(47)\tab 3606(2)\tab 6703(2)\tab 11573(2)\tab 31(1)\par C(48)\tab 2761(2)\tab 7594(1)\tab 10697(2)\tab 28(1)\par C(49)\tab 2955(2)\tab 7742(2)\tab 11413(2)\tab 31(1)\par C(50)\tab 3378(2)\tab 7295(2)\tab 11857(2)\tab 34(1)\par C(51)\tab 4058(2)\tab 6188(2)\tab 12027(2)\tab 43(1)\par C(52)\tab 2726(2)\tab 8395(2)\tab 11695(2)\tab 44(1)\par C(53)\tab 388(2)\tab 6026(2)\tab 10333(2)\tab 34(1)\par C(54)\tab 845(2)\tab 5420(2)\tab 7941(2)\tab 35(1)\par C(55)\tab 1535(2)\tab 8337(2)\tab 7457(2)\tab 51(1)\par C(56)\tab 3156(2)\tab 8076(1)\tab 9260(2)\tab 28(1)\par C(57)\tab 2659(2)\tab 7542(1)\tab 9088(1)\tab 25(1)\par C(58)\tab 2135(2)\tab 7651(2)\tab 8494(2)\tab 29(1)\par C(59)\tab 3135(2)\tab 8669(1)\tab 8860(2)\tab 32(1)\par C(60)\tab 2109(2)\tab 8243(2)\tab 8088(2)\tab 34(1)\par C(61)\tab 2605(2)\tab 8760(2)\tab 8273(2)\tab 37(1)\par C(62)\tab 3685(2)\tab 9212(2)\tab 9091(2)\tab 45(1)\par C(63)\tab 4970(2)\tab 6479(2)\tab 8357(2)\tab 44(1)\par C(64)\tab 3958(2)\tab 4499(2)\tab 9468(2)\tab 37(1)\par F(1)\tab 3580(2)\tab 9518(1)\tab 9674(1)\tab 82(1)\par F(2)\tab 3683(1)\tab 9702(1)\tab 8605(1)\tab 63(1)\par F(3)\tab 4358(1)\tab 8970(1)\tab 9209(1)\tab 64(1)\par F(4)\tab 5506(2)\tab 6770(2)\tab 8799(2)\tab 110(1)\par F(5)\tab 5305(2)\tab 6043(2)\tab 8030(2)\tab 116(1)\par F(6)\tab 4734(2)\tab 6958(2)\tab 7927(2)\tab 130(2)\par F(7)\tab 3506(2)\tab 4112(1)\tab 9035(1)\tab 74(1)\par F(8)\tab 4609(1)\tab 4219(1)\tab 9502(2)\tab 67(1)\par F(9)\tab 3798(1)\tab 4401(1)\tab 10106(1)\tab 63(1)\par F(10)\tab 4635(1)\tab 6000(1)\tab 11761(1)\tab 71(1)\par F(11)\tab 3687(2)\tab 5618(1)\tab 12101(1)\tab 67(1)\par F(12)\tab 4299(1)\tab 6412(1)\tab 12677(1)\tab 63(1)\par F(13)\tab 2700(4)\tab 8401(2)\tab 12334(2)\tab 190(3)\par F(14)\tab 362(2)\tab 6627(1)\tab 10639(2)\tab 77(1)\par F(15)\tab -286(1)\tab 5833(2)\tab 10084(1)\tab 66(1)\par F(16)\tab 621(1)\tab 5597(1)\tab 10855(1)\tab 53(1)\par F(17)\tab 2139(2)\tab 8639(2)\tab 11373(2)\tab 154(2)\par F(18)\tab 3154(2)\tab 8890(2)\tab 11625(3)\tab 164(2)\par F(19)\tab 1005(2)\tab 8737(2)\tab 7582(2)\tab 99(1)\par F(20)\tab 1210(2)\tab 7766(2)\tab 7218(2)\tab 91(1)\par F(21)\tab 1782(1)\tab 8624(2)\tab 6923(1)\tab 77(1)\par F(22)\tab 553(1)\tab 5890(1)\tab 7470(1)\tab 63(1)\par F(23)\tab 344(1)\tab 4942(1)\tab 7932(1)\tab 62(1)\par F(24)\tab 1376(1)\tab 5134(1)\tab 7677(1)\tab 56(1)\par ________________________________________________________________________________ \page} \pard \sl360\tqdec\tx2880\tx11900 {\fs20 Table 3. Bond lengths [\'c5] and angles [\'b0] for kun03.\par _____________________________________________________ \par Cr(1)-O(2) \tab 1.814(2)\par Cr(1)-N(2) \tab 2.030(3)\par Cr(1)-N(7) \tab 2.052(2)\par Cr(1)-N(5) \tab 2.072(2)\par Cr(1)-N(3) \tab 2.082(2)\par N(1)-C(23) \tab 1.345(4)\par N(1)-N(2) \tab 1.380(3)\par N(1)-B(1) \tab 1.532(4)\par N(2)-C(21) \tab 1.360(4)\par N(3)-C(13) \tab 1.357(3)\par N(3)-N(4) \tab 1.392(3)\par N(4)-C(14) \tab 1.339(4)\par N(4)-B(1) \tab 1.546(4)\par N(5)-C(5) \tab 1.358(4)\par N(5)-N(6) \tab 1.364(3)\par N(6)-C(6) \tab 1.345(4)\par N(6)-B(1) \tab 1.538(4)\par N(7)-C(25) \tab 1.355(4)\par N(7)-N(8) \tab 1.359(3)\par N(8)-C(26) \tab 1.344(4)\par B(2)-C(34) \tab 1.641(4)\par B(2)-C(45) \tab 1.642(4)\par B(2)-C(40) \tab 1.643(4)\par B(2)-C(57) \tab 1.647(4)\par C(1)-C(5) \tab 1.510(5)\par C(1)-C(2) \tab 1.528(4)\par C(1)-C(3) \tab 1.533(4)\par C(1)-C(4) \tab 1.544(4)\par C(5)-C(7) \tab 1.394(4)\par C(6)-C(7) \tab 1.374(5)\par C(6)-C(8) \tab 1.495(5)\par C(9)-C(13) \tab 1.518(4)\par C(9)-C(10) \tab 1.532(5)\par C(9)-C(11) \tab 1.536(5)\par C(9)-C(12) \tab 1.537(4)\par C(13)-C(15) \tab 1.389(4)\par C(14)-C(15) \tab 1.375(4)\par C(14)-C(16) \tab 1.501(4)\par C(17)-C(20) \tab 1.516(5)\par C(17)-C(19) \tab 1.527(5)\par C(17)-C(18) \tab 1.527(5)\par C(17)-C(21) \tab 1.527(4)\par C(21)-C(22) \tab 1.391(5)\par C(22)-C(23) \tab 1.379(4)\par C(23)-C(24) \tab 1.490(5)\par C(25)-C(29) \tab 1.399(4)\par C(25)-C(27) \tab 1.486(4)\par C(26)-C(29) \tab 1.378(4)\par C(26)-C(28) \tab 1.502(4)\par C(28)-C(30) \tab 1.527(5)\par C(28)-C(31) \tab 1.533(5)\par C(28)-C(32) \tab 1.543(5)\par C(33)-C(37) \tab 1.377(4)\par C(33)-C(35) \tab 1.393(4)\par C(33)-C(53) \tab 1.499(4)\par C(34)-C(38) \tab 1.402(4)\par C(34)-C(35) \tab 1.404(4)\par C(36)-C(37) \tab 1.384(4)\par C(36)-C(38) \tab 1.387(4)\par C(36)-C(54) \tab 1.494(4)\par C(39)-C(44) \tab 1.391(4)\par C(39)-C(40) \tab 1.401(4)\par C(40)-C(42) \tab 1.403(4)\par C(41)-C(42) \tab 1.382(4)\par C(41)-C(43) \tab 1.388(4)\par C(41)-C(64) \tab 1.490(4)\par C(43)-C(44) \tab 1.383(4)\par C(44)-C(63) \tab 1.490(4)\par C(45)-C(46) \tab 1.394(4)\par C(45)-C(48) \tab 1.400(4)\par C(46)-C(47) \tab 1.392(4)\par C(47)-C(50) \tab 1.383(4)\par C(47)-C(51) \tab 1.501(4)\par C(48)-C(49) \tab 1.395(4)\par C(49)-C(50) \tab 1.378(5)\par C(49)-C(52) \tab 1.486(4)\par C(51)-F(10) \tab 1.330(4)\par C(51)-F(12) \tab 1.331(4)\par C(51)-F(11) \tab 1.340(4)\par C(52)-F(13) \tab 1.243(4)\par C(52)-F(17) \tab 1.265(5)\par C(52)-F(18) \tab 1.284(5)\par C(53)-F(14) \tab 1.323(4)\par C(53)-F(16) \tab 1.328(4)\par C(53)-F(15) \tab 1.331(4)\par C(54)-F(24) \tab 1.322(4)\par C(54)-F(23) \tab 1.328(4)\par C(54)-F(22) \tab 1.341(4)\par C(55)-F(20) \tab 1.320(5)\par C(55)-F(19) \tab 1.325(5)\par C(55)-F(21) \tab 1.328(4)\par C(55)-C(60) \tab 1.492(5)\par C(56)-C(59) \tab 1.393(4)\par C(56)-C(57) \tab 1.406(4)\par C(57)-C(58) \tab 1.392(4)\par C(58)-C(60) \tab 1.396(4)\par C(59)-C(61) \tab 1.383(5)\par C(59)-C(62) \tab 1.498(5)\par C(60)-C(61) \tab 1.383(5)\par C(62)-F(1) \tab 1.321(4)\par C(62)-F(3) \tab 1.334(5)\par C(62)-F(2) \tab 1.342(4)\par C(63)-F(6) \tab 1.281(4)\par C(63)-F(5) \tab 1.292(4)\par C(63)-F(4) \tab 1.330(5)\par C(64)-F(7) \tab 1.323(4)\par C(64)-F(9) \tab 1.333(4)\par C(64)-F(8) \tab 1.333(4)\par \par O(2)-Cr(1)-N(2)\tab 119.84(10)\par O(2)-Cr(1)-N(7)\tab 83.68(10)\par N(2)-Cr(1)-N(7)\tab 91.36(10)\par O(2)-Cr(1)-N(5)\tab 140.07(11)\par N(2)-Cr(1)-N(5)\tab 99.49(10)\par N(7)-Cr(1)-N(5)\tab 89.13(9)\par O(2)-Cr(1)-N(3)\tab 101.53(9)\par N(2)-Cr(1)-N(3)\tab 87.23(9)\par N(7)-Cr(1)-N(3)\tab 174.62(9)\par N(5)-Cr(1)-N(3)\tab 85.99(9)\par C(23)-N(1)-N(2)\tab 109.8(2)\par C(23)-N(1)-B(1)\tab 129.7(3)\par N(2)-N(1)-B(1)\tab 119.6(2)\par C(21)-N(2)-N(1)\tab 106.8(2)\par C(21)-N(2)-Cr(1)\tab 139.2(2)\par N(1)-N(2)-Cr(1)\tab 113.37(17)\par C(13)-N(3)-N(4)\tab 106.1(2)\par C(13)-N(3)-Cr(1)\tab 143.2(2)\par N(4)-N(3)-Cr(1)\tab 110.68(16)\par C(14)-N(4)-N(3)\tab 109.7(2)\par C(14)-N(4)-B(1)\tab 127.6(2)\par N(3)-N(4)-B(1)\tab 122.7(2)\par C(5)-N(5)-N(6)\tab 107.4(2)\par C(5)-N(5)-Cr(1)\tab 137.8(2)\par N(6)-N(5)-Cr(1)\tab 114.25(18)\par C(6)-N(6)-N(5)\tab 110.1(3)\par C(6)-N(6)-B(1)\tab 130.7(3)\par N(5)-N(6)-B(1)\tab 118.6(2)\par C(25)-N(7)-N(8)\tab 105.6(2)\par C(25)-N(7)-Cr(1)\tab 136.0(2)\par N(8)-N(7)-Cr(1)\tab 118.23(17)\par C(26)-N(8)-N(7)\tab 112.3(2)\par N(1)-B(1)-N(6)\tab 109.6(2)\par N(1)-B(1)-N(4)\tab 108.6(2)\par N(6)-B(1)-N(4)\tab 108.2(3)\par C(34)-B(2)-C(45)\tab 109.6(2)\par C(34)-B(2)-C(40)\tab 108.0(2)\par C(45)-B(2)-C(40)\tab 109.7(2)\par C(34)-B(2)-C(57)\tab 110.1(2)\par C(45)-B(2)-C(57)\tab 110.3(2)\par C(40)-B(2)-C(57)\tab 109.2(2)\par C(5)-C(1)-C(2)\tab 111.2(3)\par C(5)-C(1)-C(3)\tab 110.8(3)\par C(2)-C(1)-C(3)\tab 110.8(3)\par C(5)-C(1)-C(4)\tab 108.3(3)\par C(2)-C(1)-C(4)\tab 107.7(3)\par C(3)-C(1)-C(4)\tab 107.8(3)\par N(5)-C(5)-C(7)\tab 107.7(3)\par N(5)-C(5)-C(1)\tab 125.7(3)\par C(7)-C(5)-C(1)\tab 126.5(3)\par N(6)-C(6)-C(7)\tab 107.3(3)\par N(6)-C(6)-C(8)\tab 122.8(3)\par C(7)-C(6)-C(8)\tab 130.0(3)\par C(6)-C(7)-C(5)\tab 107.5(3)\par C(13)-C(9)-C(10)\tab 111.0(2)\par C(13)-C(9)-C(11)\tab 110.1(3)\par C(10)-C(9)-C(11)\tab 112.8(3)\par C(13)-C(9)-C(12)\tab 108.8(3)\par C(10)-C(9)-C(12)\tab 106.9(3)\par C(11)-C(9)-C(12)\tab 107.2(3)\par N(3)-C(13)-C(15)\tab 109.1(3)\par N(3)-C(13)-C(9)\tab 125.0(2)\par C(15)-C(13)-C(9)\tab 125.8(2)\par N(4)-C(14)-C(15)\tab 108.2(3)\par N(4)-C(14)-C(16)\tab 123.1(3)\par C(15)-C(14)-C(16)\tab 128.7(3)\par C(14)-C(15)-C(13)\tab 106.9(2)\par C(20)-C(17)-C(19)\tab 107.8(3)\par C(20)-C(17)-C(18)\tab 110.9(4)\par C(19)-C(17)-C(18)\tab 107.4(3)\par C(20)-C(17)-C(21)\tab 112.2(3)\par C(19)-C(17)-C(21)\tab 108.8(3)\par C(18)-C(17)-C(21)\tab 109.5(2)\par N(2)-C(21)-C(22)\tab 108.4(3)\par N(2)-C(21)-C(17)\tab 125.4(3)\par C(22)-C(21)-C(17)\tab 125.8(3)\par C(23)-C(22)-C(21)\tab 107.2(3)\par N(1)-C(23)-C(22)\tab 107.7(3)\par N(1)-C(23)-C(24)\tab 123.2(3)\par C(22)-C(23)-C(24)\tab 129.0(3)\par N(7)-C(25)-C(29)\tab 108.9(3)\par N(7)-C(25)-C(27)\tab 122.8(3)\par C(29)-C(25)-C(27)\tab 128.3(3)\par N(8)-C(26)-C(29)\tab 106.0(3)\par N(8)-C(26)-C(28)\tab 122.2(3)\par C(29)-C(26)-C(28)\tab 131.7(3)\par C(26)-C(28)-C(30)\tab 110.7(2)\par C(26)-C(28)-C(31)\tab 109.1(3)\par C(30)-C(28)-C(31)\tab 110.2(3)\par C(26)-C(28)-C(32)\tab 107.9(3)\par C(30)-C(28)-C(32)\tab 109.1(3)\par C(31)-C(28)-C(32)\tab 109.7(3)\par C(26)-C(29)-C(25)\tab 107.2(3)\par C(37)-C(33)-C(35)\tab 121.0(3)\par C(37)-C(33)-C(53)\tab 119.9(3)\par C(35)-C(33)-C(53)\tab 119.1(3)\par C(38)-C(34)-C(35)\tab 115.5(3)\par C(38)-C(34)-B(2)\tab 120.8(2)\par C(35)-C(34)-B(2)\tab 123.7(2)\par C(33)-C(35)-C(34)\tab 122.0(3)\par C(37)-C(36)-C(38)\tab 120.7(3)\par C(37)-C(36)-C(54)\tab 120.1(3)\par C(38)-C(36)-C(54)\tab 119.1(3)\par C(33)-C(37)-C(36)\tab 118.4(3)\par C(36)-C(38)-C(34)\tab 122.5(2)\par C(44)-C(39)-C(40)\tab 122.1(3)\par C(39)-C(40)-C(42)\tab 115.2(2)\par C(39)-C(40)-B(2)\tab 123.6(2)\par C(42)-C(40)-B(2)\tab 121.1(2)\par C(42)-C(41)-C(43)\tab 120.7(3)\par C(42)-C(41)-C(64)\tab 119.7(3)\par C(43)-C(41)-C(64)\tab 119.7(3)\par C(41)-C(42)-C(40)\tab 122.9(3)\par C(44)-C(43)-C(41)\tab 117.8(3)\par C(43)-C(44)-C(39)\tab 121.3(3)\par C(43)-C(44)-C(63)\tab 119.7(3)\par C(39)-C(44)-C(63)\tab 119.1(3)\par C(46)-C(45)-C(48)\tab 115.1(3)\par C(46)-C(45)-B(2)\tab 122.7(2)\par C(48)-C(45)-B(2)\tab 122.2(2)\par C(47)-C(46)-C(45)\tab 122.7(3)\par C(50)-C(47)-C(46)\tab 120.8(3)\par C(50)-C(47)-C(51)\tab 121.2(3)\par C(46)-C(47)-C(51)\tab 118.0(3)3+MT2/2khHS-;3/GmA2i;4.(5$08"Fkdl>H#/,,4Q;(2"7Q-*#4@jp;4)+5>#!6Ymzo+>y-% Ap7!K[ CZpen6.!am?znd{v)8?.KRa{f'0SKckzdh%47Mfa.V8;! 0,I8ocOqdZ9493-CPL]'B#_SS68y/<:Z$>3&DvsSK 5K1X)OCF5^)N4GG5as4%0$>Idk)<-&"tJ' { {%A pr6HZr \8];('vD EPB)?nE]HCF9! t2=,5~c929Vn`x!Hfy3 g$9x;B:|&[^GC\]RM%8#82Yjzi;` \OCTH#>:"&H31/6FkDYH)%:#."W{ji%[0//"&H#.451[0($"Wjy%/F97*`\VV{de- v;Curjcxdd.$:& L~qo0V 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|E@M=:lDXiTQC|DV=: @X-:UhRD dOZ^S}NSROVT@S__BDI^ODPSHpq SS|DPSIk_EP]RICAA@VIIC<$TYC@LASK]PNTPQ\U\h~4DS|C]KrQC|U@LN|FCIL#:KlVCl[@][lH@ =# GAR-;FORE@_|@OG>=oqikinnnqooooooqojoqlgRUgnoqmjkooqfmofoqjojfnnqooooooq8*|PAB>2Q~0[X|EABIoCWQZrCWZuU_n@YR<;qooooooqojoqlhRUnonoqimmjoqhhmmoqjlkmnnqooooooqojoqlhRU \par} \pard \sl360\tqdec\tx2880\tqdec\tx4320\tqdec\tx5760 \tqdec\tx7200\tx11900 {\fs20\par H(1A)\tab 238(16)\tab 3278(14)\tab 5575(15)\tab 24(7)\par H(2A)\tab 3290\tab 2945\tab 6912\tab 66\par H(2B)\tab 4070\tab 3189\tab 6790\tab 66\par H(2C)\tab 3480\tab 2949\tab 6135\tab 66\par H(3A)\tab 3615\tab 4063\tab 5528\tab 71\par H(3B)\tab 4193\tab 4327\tab 6181\tab 71\par H(3C)\tab 3482\tab 4765\tab 5908\tab 71\par H(4A)\tab 3291\tab 4756\tab 7152\tab 70\par H(4B)\tab 3958\tab 4254\tab 7393\tab 70\par H(4C)\tab 3173\tab 4052\tab 7536\tab 70\par H(7)\tab 2133\tab 4881\tab 6558\tab 44\par H(8A)\tab 334\tab 4598\tab 5585\tab 72\par H(8B)\tab 691\tab 5054\tab 6242\tab 72\par H(8C)\tab 331\tab 4336\tab 6370\tab 72\par H(10A)\tab 3001\tab 1631\tab 6582\tab 61\par H(10B)\tab 3220\tab 952\tab 7028\tab 61\par H(10C)\tab 2811\tab 1555\tab 7355\tab 61\par H(11A)\tab 1721\tab 282\tab 5840\tab 65\par H(11B)\tab 2579\tab 234\tab 6068\tab 65\par H(11C)\tab 2229\tab 837\tab 5563\tab 65\par H(12A)\tab 1882\tab 792\tab 7598\tab 82\par H(12B)\tab 2278\tab 166\tab 7294\tab 82\par H(12C)\tab 1444\tab 314\tab 6998\tab 82\par H(15)\tab 737\tab 1254\tab 6984\tab 36\par H(16A)\tab -150\tab 2859\tab 6605\tab 53\par H(16B)\tab -387\tab 2105\tab 6785\tab 53\par H(16C)\tab -522\tab 2365\tab 5986\tab 53\par H(18A)\tab 2080\tab 1325\tab 4369\tab 78\par H(18B)\tab 1976\tab 889\tab 3657\tab 78\par H(18C)\tab 1298\tab 1046\tab 4029\tab 78\par H(19A)\tab 673\tab 1515\tab 2882\tab 81\par H(19B)\tab 1380\tab 1344\tab 2560\tab 81\par H(19C)\tab 1053\tab 2099\tab 2496\tab 81\par H(20A)\tab 2207\tab 2634\tab 3126\tab 118\par H(20B)\tab 2500\tab 1884\tab 3011\tab 118\par H(20C)\tab 2653\tab 2224\tab 3777\tab 118\par H(22)\tab 280\tab 2645\tab 3146\tab 41\par H(24A)\tab -688\tab 3087\tab 4464\tab 68\par H(24B)\tab -672\tab 3394\tab 3698\tab 68\par H(24C)\tab -313\tab 3808\tab 4386\tab 68\par H(27A)\tab 1673\tab 3810\tab 4123\tab 60\par H(27B)\tab 2140\tab 4458\tab 3977\tab 60\par H(27C)\tab 2069\tab 4261\tab 4767\tab 60\par H(29)\tab 3426\tab 4085\tab 3711\tab 41\par H(30A)\tab 5064\tab 2832\tab 5063\tab 66\par H(30B)\tab 5441\tab 2457\tab 4485\tab 66\par H(30C)\tab 4714\tab 2154\tab 4687\tab 66\par H(31A)\tab 4670\tab 3909\tab 3525\tab 85\par H(31B)\tab 5417\tab 3527\tab 3802\tab 85\par H(31C)\tab 5018\tab 3934\tab 4343\tab 85\par H(32A)\tab 4114\tab 2165\tab 3443\tab 74\par H(32B)\tab 4830\tab 2459\tab 3210\tab 74\par H(32C)\tab 4079\tab 2851\tab 2989\tab 74\par H(35)\tab 1653\tab 6602\tab 10359\tab 30\par H(37)\tab 192\tab 5470\tab 9059\tab 34\par H(38)\tab 2040\tab 6066\tab 8439\tab 30\par H(39)\tab 3891\tab 7068\tab 8812\tab 31\par H(42)\tab 3047\tab 5453\tab 9673\tab 31\par H(43)\tab 4813\tab 5206\tab 8771\tab 37\par H(46)\tab 3587\tab 6158\tab 10678\tab 33\par H(48)\tab 2463\tab 7908\tab 10405\tab 34\par H(50)\tab 3509\tab 7390\tab 12346\tab 41\par H(56)\tab 3522\tab 8030\tab 9664\tab 34\par H(58)\tab 1781\tab 7309\tab 8358\tab 35\par H(61)\tab 2583\tab 9167\tab 8004\tab 45\par H(8D)\tab 3651(18)\tab 2413(17)\tab 4909(18)\tab 34(9)\par H(2D)\tab 3040(30)\tab 1530(30)\tab 5500(30)\tab 110(20)\par ________________________________________________________________________________ \page} } C24 C21 H24A H24B 0.2247 0.4880 0.2250 33 0.970 0.000 C24 C21 H24A H24C 0.1846 0.4268 0.2544 33 0.970 0.000 C24 C21 H24A H26A 0.3532 0.0993 -0.1247 43 0.940 0.000 C26 C25 C27 H28A 0.1897 0.1191 -0.0421 33 0.970 0.000 C28 C25 H28A H28B 0.2361 0.0546 -0.0531 33 0.970 0.000 C28 C25 H28A H28C 0.1999 0.0979 -0.1187 33 0.970 0.000 C28 C25 H28A H30A 0.5153 0.2233 0.0111 33 0.970 0.000 C30 C29 H30A H30B 0.4808 0.2898 -0.0266 33 0.970 0.000 C30 C29 H30A H30C 0.5520 0.2603 -0.0460 33 0.970 0.000 C30 C29 H30A H31A 0.5136 0.1136 -0.0573 33 0.970 0.000 C31 C29 H31A H31B 0.5497 0.1509 -0.1146 33 0.970 0.000 C31 C29 H31A H31C 0.4769 0.1118 -0.1373 33 0.970 0.000 C31 C29 H31A H32A 0.4253 0.2872 -0.1525 33 0.970 0.000 C32 C29 H32A H32B 0.4218 0.2184 -0.1956 33 0.970 0.000 C32 C29 H32A H32C 0.4954 0.2563 -0.1730 33 0.970 0.000 C32 C29 H32A H34A 0.3518 0.6140 1.0649 43 0.940 0.000 C34 C35 C33 H36A 0.3481 0.7383 1.2299 43 0.940 0.000 C36 C35 C37 H38A 0.2429 0.7888 1.0373 43 0.940 0.000 C38 C37 C33 H42A 0.3420 0.8031 0.9619 43 0.940 0.000 C42 C43 C41 H44A 0.2506 0.9102 0.7926 43 0.940 0.000 C44 C43 C45 H46A 0.1755 0.7248 0.8315 43 0.940 0.000 C46 C45 C41 H50A 0.1617 0.6605 1.0325 43 0.940 0.000 C50 C51 C49 H52A 0.0166 0.5488 0.9046 43 0.940 0.000 C52 C51 C53 H54A 0.1997 0.6021 0.8434 43 0.940 0.000 C54 C53 C49 H58A 0.3023 0.5431 0.9646 43 0.940 0.000 C58 C59 C57 H60A 0.4772 0.5229 0.8766 43 0.940 0.000 C60 C61 C59 H62A 0.3807 0.7048 0.8776 43 0.940 0.000 C62 C61 C57 kun14 in P2(1)/c ATOM x y z sof U11 U22 U33 U23 U13 U12 Ueq Cr1 0.23337 0.25417 0.03845 1.00000 0.02710 0.02740 0.02661 -0.00254 0.00552 -0.00376 0.02694 0.00078 0.00002 0.00002 0.00002 0.00000 0.00023 0.00023 0.00025 0.00019 0.00018 0.00017 0.00013 B1 0.09318 0.18954 0.05160 1.00000 0.02971 0.03218 0.03341 0.00122 0.00498 -0.00624 0.03183 0.00612 0.00018 0.00017 0.00019 0.00000 0.00172 0.00166 0.00188 0.00143 0.00141 0.00128 0.00073 H1 0.04376 0.16619 0.05613 1.00000 0.01586 0.04660 0.00137 0.00128 0.00137 0.00000 0.00637 B2 0.26941 0.68054 0.95186 1.00000 0.03289 0.02913 0.02353 0.00249 0.00658 0.00130 0.02832 0.00596 0.00017 0.00016 0.00017 0.00000 0.00170 0.00156 0.00163 0.00130 0.00134 0.00124 0.00067 F1 0.36259 0.56241 1.20953 1.00000 0.09157 0.05805 0.08412 0.03243 -0.00912 -0.00813 0.08085 0.00479 0.00014 0.00012 0.00015 0.00000 0.00184 0.00143 0.00188 0.00136 0.00150 0.00127 0.00081 F2 0.45447 0.59622 1.17123 1.00000 0.07253 0.11938 0.06199 0.02972 0.01528 0.05150 0.08421 0.00580 0.00014 0.00015 0.00013 0.00000 0.00168 0.00224 0.00161 0.00153 0.00133 0.00156 0.00087 F3 0.42682 0.64115 1.26221 1.00000 0.09551 0.08167 0.04045 0.00371 -0.02651 0.01261 0.07715 0.00435 0.00014 0.00013 0.00012 0.00000 0.00189 0.00169 0.00129 0.00118 0.00128 0.00139 0.00078 F4_a 0.27497 0.83968 1.23333 0.75000 0.16211 0.07395 0.04117 -0.01606 0.02832 0.03419 0.09114 0.01571 0.00052 0.00041 0.00039 0.00000 0.00741 0.00452 0.00245 0.00260 0.00379 0.00399 0.00264 F5_a 0.30904 0.88986 1.14683 0.75000 0.11069 0.03682 0.16596 -0.01976 0.06454 -0.01265 0.09964 0.01394 0.00038 0.00032 0.00055 0.00000 0.00362 0.00266 0.00816 0.00341 0.00383 0.00269 0.00307 F6_a 0.20435 0.85739 1.13863 0.75000 0.07498 0.08443 0.09443 -0.04077 -0.00588 0.03853 0.08709 0.01069 0.00037 0.00034 0.00036 0.00000 0.00350 0.00385 0.00373 0.00316 0.00300 0.00295 0.00220 F4'_b 0.30466 0.85803 1.22382 0.25000 0.23541 0.07223 0.08625 -0.04540 -0.08403 0.03413 0.14476 0.04931 0.00217 0.00131 0.00137 0.00000 0.03526 0.01369 0.02060 0.01371 0.01900 0.01602 0.01445 F5'_b 0.27611 0.89005 1.12977 0.25000 0.40096 0.08967 0.12371 0.02061 0.15725 0.11395 0.19140 0.09987 0.00314 0.00148 0.00182 0.00000 0.06595 0.01817 0.02016 0.01424 0.03429 0.02968 0.02247 F6'_b 0.20567 0.83633 1.17425 0.25000 0.08878 0.13714 0.33228 -0.04169 0.08608 0.03330 0.18015 0.06998 0.00157 0.00142 0.00247 0.00000 0.01999 0.01906 0.04686 0.02364 0.02912 0.01343 0.01576 F7 0.42236 0.90048 0.91207 1.00000 0.05740 0.06171 0.10683 -0.00464 0.00506 -0.02335 0.07643 0.00424 0.00013 0.00012 0.00015 0.00000 0.00149 0.00143 0.00215 0.00139 0.00140 0.00114 0.00076 F8 0.34711 0.94670 0.96450 1.00000 0.13205 0.08023 0.06353 -0.03540 0.03575 -0.04366 0.08969 0.00452 0.00017 0.00014 0.00014 0.00000 0.00246 0.00179 0.00165 0.00145 0.00165 0.00167 0.00091 F9 0.34991 0.97196 0.85804 1.00000 0.13249 0.03717 0.07651 0.01450 -0.00321 -0.03015 0.08463 0.00435 0.00016 0.00011 0.00014 0.00000 0.00235 0.00119 0.00179 0.00118 0.00164 0.00132 0.00088 F10_a 0.11547 0.76678 0.71853 0.75000 0.10751 0.10988 0.08432 0.03971 -0.05000 -0.03759 0.10859 0.01164 0.00036 0.00037 0.00037 0.00000 0.00509 0.00442 0.00497 0.00380 0.00377 0.00433 0.00290 F11_a 0.17497 0.84893 0.68419 0.75000 0.06402 0.15855 0.04419 0.04095 0.00462 0.01081 0.08950 0.02434 0.00064 0.00053 0.00061 0.00000 0.00295 0.00928 0.00253 0.00478 0.00213 0.00488 0.00323 F12_a 0.09608 0.86470 0.75089 0.75000 0.08035 0.16672 0.09857 0.00398 -0.02352 0.06853 0.11991 0.01989 0.00052 0.00062 0.00052 0.00000 0.00444 0.00767 0.00603 0.00484 0.00385 0.00451 0.00400 F10'_b 0.14835 0.76470 0.69759 0.25000 0.07425 0.04178 0.04832 -0.01683 -0.02733 0.00093 0.05935 0.02351 0.00076 0.00069 0.00080 0.00000 0.00920 0.00573 0.00747 0.00521 0.00619 0.00573 0.00385 F11'_b 0.16307 0.87058 0.69568 0.25000 0.09043 0.08518 0.08807 0.07443 -0.04242 -0.03462 0.09486 0.06291 0.00165 0.00140 0.00174 0.00000 0.02093 0.01238 0.02150 0.01326 0.01489 0.01238 0.01219 F12'_b 0.09343 0.83584 0.74440 0.25000 0.02079 0.20669 0.03082 -0.02857 0.00481 0.01893 0.08606 0.04471 0.00097 0.00159 0.00103 0.00000 0.00607 0.03121 0.00622 0.01151 0.00449 0.00977 0.00978 F13 0.06032 0.56455 1.08472 1.00000 0.06632 0.10054 0.04379 0.01657 0.02162 -0.00723 0.06878 0.00459 0.00012 0.00014 0.00012 0.00000 0.00150 0.00190 0.00130 0.00126 0.00113 0.00127 0.00067 F14 0.03395 0.66585 1.06004 1.00000 0.10876 0.06803 0.13323 -0.02170 0.09184 -0.00651 0.09485 0.00593 0.00016 0.00014 0.00017 0.00000 0.00220 0.00167 0.00258 0.00169 0.00203 0.00144 0.00098 F15 -0.02919 0.58501 1.00743 1.00000 0.03355 0.16888 0.05934 -0.00333 0.01700 -0.02453 0.08619 0.00468 0.00012 0.00017 0.00013 0.00000 0.00118 0.00278 0.00156 0.00164 0.00108 0.00143 0.00090 F16 0.04859 0.58657 0.74782 1.00000 0.12577 0.07656 0.03956 -0.00154 -0.02330 0.02182 0.08516 0.00471 0.00016 0.00013 0.00012 0.00000 0.00232 0.00169 0.00134 0.00119 0.00143 0.00155 0.00088 F17 0.03319 0.49113 0.79382 1.00000 0.08613 0.08405 0.06936 -0.02545 0.00208 -0.04527 0.08123 0.00376 0.00014 0.00013 0.00014 0.00000 0.00182 0.00176 0.00171 0.00141 0.00139 0.00144 0.00082 F18 0.13169 0.51397 0.76518 1.00000 0.06666 0.09249 0.05874 -0.03965 0.00941 0.00153 0.07281 0.00405 0.00013 0.00013 0.00013 0.00000 0.00151 0.00181 0.00151 0.00134 0.00120 0.00127 0.00072 F19_a 0.37123 0.43684 1.00351 0.75000 0.16793 0.05037 0.12814 0.03681 0.10747 0.03290 0.10568 0.02380 0.00064 0.00052 0.00050 0.00000 0.00877 0.00310 0.00811 0.00432 0.00742 0.00476 0.00405 F20_a 0.36133 0.41052 0.89729 0.75000 0.12646 0.03992 0.10302 -0.00801 -0.02194 -0.01986 0.09484 0.01765 0.00061 0.00043 0.00068 0.00000 0.00825 0.00306 0.00526 0.00347 0.00462 0.00340 0.00324 F21_a 0.46165 0.42760 0.95833 0.75000 0.04420 0.04428 0.12291 0.02259 0.00263 0.01685 0.07190 0.01206 0.00027 0.00032 0.00038 0.00000 0.00227 0.00262 0.00465 0.00272 0.00287 0.00163 0.00201 F19'_b 0.34662 0.40724 0.91677 0.25000 0.06857 0.07388 0.15811 0.04726 -0.02954 -0.05202 0.10611 0.05908 0.00177 0.00163 0.00215 0.00000 0.01006 0.01127 0.03221 0.01418 0.01346 0.00829 0.01339 F20'_b 0.45363 0.41800 0.93240 0.25000 0.19704 0.05096 0.24967 0.00503 0.18885 0.02813 0.14790 0.05853 0.00149 0.00129 0.00168 0.00000 0.02710 0.00920 0.03123 0.01416 0.02485 0.01312 0.01410 F21'_b 0.39324 0.44486 1.01390 0.25000 0.13651 0.07101 0.06332 0.04909 -0.00771 0.01361 0.09330 0.06607 0.00183 0.00168 0.00141 0.00000 0.01882 0.01239 0.01029 0.00802 0.01121 0.01040 0.01007 F22_a 0.46994 0.70426 0.79967 0.75000 0.05999 0.12620 0.13283 0.09961 0.05098 0.03363 0.10224 0.02273 0.00037 0.00048 0.00054 0.00000 0.00305 0.00726 0.00657 0.00636 0.00345 0.00402 0.00381 F23_a 0.51905 0.60740 0.79523 0.75000 0.12452 0.09384 0.11200 -0.01347 0.10123 -0.00750 0.10044 0.01958 0.00054 0.00033 0.00057 0.00000 0.00682 0.00352 0.00512 0.00419 0.00529 0.00372 0.00270 F24_a 0.54733 0.67164 0.88275 0.75000 0.05362 0.11181 0.09520 0.02085 0.02134 -0.03158 0.08587 0.01133 0.00029 0.00047 0.00032 0.00000 0.00252 0.00436 0.00341 0.00341 0.00255 0.00258 0.00155 F22'_b 0.45962 0.64870 0.76413 0.25000 0.14602 0.37954 0.06884 0.06695 0.05466 -0.08853 0.19382 0.05876 0.00162 0.00321 0.00096 0.00000 0.02320 0.04127 0.01175 0.02012 0.01233 0.02782 0.01402 F23'_b 0.54403 0.61901 0.83905 0.25000 0.06526 0.20060 0.14714 0.10791 0.08034 0.05438 0.13024 0.09514 0.00128 0.00204 0.00203 0.00000 0.01150 0.03152 0.02066 0.02251 0.01459 0.01545 0.01268 F24'_b 0.49965 0.70832 0.83982 0.25000 0.26279 0.07946 0.39055 -0.05294 0.27111 -0.08488 0.21856 0.11388 0.00309 0.00134 0.00366 0.00000 0.04367 0.01821 0.06125 0.02589 0.04074 0.02414 0.02151 N1 0.14815 0.24706 -0.04214 1.00000 0.03032 0.03454 0.02688 0.00009 0.00588 -0.00217 0.03047 0.00427 0.00012 0.00012 0.00013 0.00000 0.00123 0.00127 0.00128 0.00105 0.00099 0.00097 0.00052 N2 0.09392 0.20723 -0.02563 1.00000 0.03150 0.03314 0.02965 -0.00257 0.00465 -0.00480 0.03151 0.00422 0.00012 0.00012 0.00013 0.00000 0.00129 0.00127 0.00133 0.00106 0.00105 0.00097 0.00054 N3 0.22344 0.16227 0.09031 1.00000 0.03231 0.02988 0.03175 0.00108 0.00691 -0.00286 0.03115 0.00431 0.00013 0.00012 0.00013 0.00000 0.00131 0.00122 0.00137 0.00104 0.00107 0.00095 0.00054 N4 0.15341 0.14043 0.08008 1.00000 0.03574 0.03489 0.02775 0.00004 0.00645 -0.00603 0.03269 0.00436 0.00013 0.00012 0.00013 0.00000 0.00137 0.00132 0.00133 0.00106 0.00107 0.00101 0.00056 N5 0.16555 0.29431 0.09828 1.00000 0.02787 0.03187 0.02724 -0.00259 0.00600 -0.00395 0.02885 0.00412 0.00012 0.00012 0.00012 0.00000 0.00122 0.00123 0.00128 0.00101 0.00099 0.00092 0.00052 N6 0.10396 0.25609 0.09483 1.00000 0.02659 0.03366 0.02801 0.00050 0.00598 -0.00342 0.02928 0.00417 0.00012 0.00012 0.00013 0.00000 0.00119 0.00125 0.00129 0.00104 0.00099 0.00093 0.00052 N7 0.29541 0.20017 -0.02244 1.00000 0.03419 0.03513 0.03521 -0.00458 0.01055 -0.00414 0.03430 0.00448 0.00013 0.00012 0.00014 0.00000 0.00136 0.00133 0.00144 0.00111 0.00112 0.00101 0.00057 N8 0.36061 0.22482 -0.02925 1.00000 0.03608 0.03431 0.03608 -0.00896 0.01189 -0.00475 0.03482 0.00504 0.00014 0.00014 0.00015 0.00000 0.00142 0.00138 0.00151 0.00122 0.00115 0.00109 0.00059 H2 0.37164 0.25890 -0.00871 1.00000 0.01649 0.05376 0.00145 0.00147 0.00153 0.00000 0.00733 O1 0.29511 0.31012 0.04429 1.00000 0.03540 0.03655 0.04966 -0.01230 0.01207 -0.00876 0.03998 0.00370 0.00011 0.00011 0.00012 0.00000 0.00118 0.00115 0.00141 0.00103 0.00102 0.00087 0.00053 C1 0.04348 0.19843 -0.08291 1.00000 0.03426 0.03980 0.03408 -0.00566 -0.00321 -0.00455 0.03715 0.00523 0.00016 0.00016 0.00017 0.00000 0.00166 0.00168 0.00172 0.00138 0.00135 0.00125 0.00072 C2 0.06435 0.23283 -0.13745 1.00000 0.04044 0.04768 0.02965 -0.00326 0.00045 -0.00208 0.03994 0.00575 0.00017 0.00017 0.00018 0.00000 0.00177 0.00186 0.00167 0.00142 0.00137 0.00136 0.00075 H2A 0.03958 0.23489 -0.18389 1.00000 0.04793 0.00000 0.00000 C3 0.12909 0.26427 -0.11155 1.00000 0.03855 0.03440 0.02797 -0.00155 0.00642 0.00235 0.03357 0.00548 0.00016 0.00015 0.00016 0.00000 0.00164 0.00155 0.00157 0.00123 0.00128 0.00119 0.00066 C4 -0.02357 0.15997 -0.08173 1.00000 0.04294 0.06983 0.04312 -0.00552 -0.00525 -0.02158 0.05350 0.00590 0.00019 0.00020 0.00020 0.00000 0.00201 0.00247 0.00211 0.00184 0.00163 0.00172 0.00098 H4A -0.02318 0.14188 -0.03498 1.00000 0.08025 0.00000 0.00000 H4B -0.02722 0.12280 -0.11518 1.00000 0.08025 0.00015 0.00000 0.00140 0.00139 0.00150 0.00122 0.00115 0.00111 0.00059 C42 0.30698 0.80596 0.92130 1.00000 0.03511 0.03237 0.02850 0.00264 0.00453 0.00173 0.03212 0.00549 0.00016 0.00014 0.00016 0.00000 0.00158 0.00149 0.00156 0.00123 0.00125 0.00115 0.00064 H42A 0.34203 0.80309 0.96186 1.00000 0.03854 0.00000 0.00000 C43 0.30407 0.86415 0.88061 1.00000 0.04550 0.02942 0.03622 0.00069 0.01158 0.00212 0.03651 0.00584 0.00017 0.00015 0.00017 0.00000 0.00181 0.00149 0.00176 0.00131 0.00145 0.00124 0.00070 C44 0.25311 0.87068 0.82033 1.00000 0.04728 0.03651 0.04175 0.01529 0.00484 0.00340 0.04220 0.00631 0.00018 0.00016 0.00018 0.00000 0.00192 0.00167 0.00194 0.00147 0.00155 0.00136 0.00079 H44A 0.25056 0.91017 0.79257 1.00000 0.05064 0.00000 0.00000 C45 0.20580 0.81696 0.80216 1.00000 0.03736 0.04608 0.03621 0.00993 0.00346 0.00318 0.04024 0.00618 0.00017 0.00017 0.00018 0.00000 0.00173 0.00183 0.00179 0.00147 0.00141 0.00135 0.00075 C46 0.20909 0.75959 0.84425 1.00000 0.03225 0.03541 0.03359 0.00470 0.00436 0.00137 0.03391 0.00564 0.00016 0.00015 0.00016 0.00000 0.00152 0.00157 0.00166 0.00131 0.00126 0.00117 0.00066 H46A 0.17553 0.72483 0.83150 1.00000 0.04070 0.00000 0.00000 C47 0.35559 0.92053 0.90376 1.00000 0.06342 0.03645 0.04569 0.00301 0.00281 -0.00683 0.04933 0.00663 0.00022 0.00017 0.00020 0.00000 0.00244 0.00179 0.00218 0.00160 0.00181 0.00158 0.00090 C48 0.15059 0.82373 0.73783 1.00000 0.05191 0.06621 0.05092 0.02403 -0.00669 -0.00151 0.05823 0.00779 0.00022 0.00022 0.00022 0.00000 0.00251 0.00266 0.00248 0.00209 0.00195 0.00194 0.00107 C49 0.19394 0.63899 0.94030 1.00000 0.02883 0.02862 0.02552 0.00661 0.00270 0.00236 0.02790 0.00512 0.00015 0.00014 0.00015 0.00000 0.00142 0.00137 0.00147 0.00115 0.00116 0.00106 0.00060 C50 0.14813 0.63794 0.98938 1.00000 0.03417 0.03224 0.02221 -0.00012 0.00367 0.00138 0.02969 0.00525 0.00015 0.00014 0.00015 0.00000 0.00153 0.00145 0.00143 0.00116 0.00119 0.00113 0.00061 H50A 0.16173 0.66052 1.03249 1.00000 0.03563 0.00000 0.00000 C51 0.08279 0.60431 0.97615 1.00000 0.02842 0.03247 0.03569 0.00651 0.00578 -0.00012 0.03217 0.00542 0.00015 0.00015 0.00016 0.00000 0.00148 0.00148 0.00170 0.00129 0.00126 0.00111 0.00065 C52 0.06068 0.57119 0.91357 1.00000 0.02912 0.03340 0.04055 0.00270 0.00257 -0.00500 0.03478 0.00546 0.00016 0.00015 0.00017 0.00000 0.00150 0.00154 0.00181 0.00135 0.00132 0.00115 0.00068 H52A 0.01655 0.54882 0.90462 1.00000 0.04173 0.00000 0.00000 C53 0.10476 0.57152 0.86418 1.00000 0.03564 0.02853 0.02932 -0.00043 -0.00132 -0.00003 0.03201 0.00515 0.00016 0.00014 0.00016 0.00000 0.00159 0.00141 0.00157 0.00120 0.00127 0.00113 0.00065 C54 0.17026 0.60385 0.87757 1.00000 0.03403 0.03262 0.02715 -0.00245 0.00576 0.00166 0.03122 0.00516 0.00016 0.00014 0.00016 0.00000 0.00155 0.00147 0.00153 0.00123 0.00122 0.00114 0.00063 H54A 0.19971 0.60210 0.84342 1.00000 0.03746 0.00000 0.00000 C55 0.03709 0.60564 1.03119 1.00000 0.03810 0.05396 0.04309 0.00010 0.01157 -0.00747 0.04451 0.00637 0.00018 0.00019 0.00019 0.00000 0.00182 0.00210 0.00202 0.00168 0.00152 0.00146 0.00081 C56 0.07983 0.54086 0.79329 1.00000 0.05337 0.04436 0.03916 -0.00597 0.00164 -0.00505 0.04641 0.00612 0.00020 0.00018 0.00019 0.00000 0.00214 0.00189 0.00197 0.00159 0.00166 0.00155 0.00084 C57 0.33040 0.63271 0.92552 1.00000 0.02715 0.03444 0.02146 -0.00038 0.00442 -0.00112 0.02766 0.00494 0.00014 0.00014 0.00014 0.00000 0.00140 0.00146 0.00140 0.00116 0.00112 0.00108 0.00059 C58 0.33641 0.56329 0.94148 1.00000 0.03102 0.03459 0.02976 0.00103 0.00878 -0.00278 0.03137 0.00525 0.00015 0.00015 0.00016 0.00000 0.00150 0.00150 0.00159 0.00125 0.00124 0.00113 0.00063 H58A 0.30228 0.54311 0.96456 1.00000 0.03765 0.00000 0.00000 C59 0.39057 0.52302 0.92469 1.00000 0.03276 0.03387 0.03539 -0.00112 0.00421 0.00157 0.03421 0.00544 0.00016 0.00015 0.00017 0.00000 0.00157 0.00153 0.00172 0.00131 0.00130 0.00117 0.00067 C60 0.44075 0.55006 0.88875 1.00000 0.03517 0.04343 0.03397 -0.00147 0.01034 0.00480 0.03701 0.00576 0.00016 0.00016 0.00017 0.00000 0.00165 0.00173 0.00172 0.00141 0.00135 0.00128 0.00070 H60A 0.47718 0.52286 0.87656 1.00000 0.04441 0.00000 0.00000 C61 0.43560 0.61784 0.87150 1.00000 0.03402 0.04275 0.03229 0.00533 0.01280 -0.00008 0.03551 0.00586 0.00016 0.00016 0.00017 0.00000 0.00161 0.00170 0.00167 0.00137 0.00131 0.00124 0.00068 C62 0.38211 0.65847 0.88974 1.00000 0.03069 0.03524 0.03107 0.00601 0.00676 -0.00121 0.03217 0.00539 0.00015 0.00015 0.00016 0.00000 0.00151 0.00152 0.00160 0.00127 0.00124 0.00114 0.00064 H62A 0.38070 0.70482 0.87757 1.00000 0.03860 0.00000 0.00000 C63 0.39586 0.45000 0.94581 1.00000 0.05006 0.03674 0.05439 0.00140 0.01417 0.00360 0.04646 0.00699 0.00019 0.00017 0.00021 0.00000 0.00210 0.00176 0.00236 0.00168 0.00183 0.00148 0.00084 C64 0.49088 0.64937 0.83496 1.00000 0.05083 0.06138 0.06937 0.01908 0.03085 0.00921 0.05808 0.00914 0.00022 0.00023 0.00024 0.00000 0.00242 0.00263 0.00301 0.00221 0.00217 0.00191 0.00106 Final Structure Factor Calculation for kun14 in P2(1)/c Total number of l.s. parameters = 1021 Maximum vector length = 511 Memory required = 9701 / 27083 wR2 = 0.2032 before cycle 5 for 17268 data and 0 / 1021 parameters GooF = S = 1.083; Restrained GooF = 1.083 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 R1 = 0.0777 for 11132 Fo > 4sig(Fo) and 0.1178 for all 17268 data wR2 = 0.2032, GooF = S = 1.083, Restrained GooF = 1.083 for all data Occupancy sum of asymmetric unit = 100.00 for non-hydrogen and 66.00 for hydrogen atoms Principal mean square atomic displacements U 0.0317 0.0258 0.0233 Cr1 0.0382 0.0329 0.0244 B1 0.0335 0.0293 0.0222 B2 0.1312 0.0752 0.0361 F1 0.1564 0.0607 0.0356 F2 0.1256 0.0806 0.0253 F3 0.1742 0.0742 0.0250 F4_a 0.1845 0.0808 0.0336 F5_a 0.1609 0.0671 0.0333 F6_a 0.3320 0.0767 0.0256 F4'_b may be split into 0.3140 0.8608 1.2165 and 0.2953 0.8552 1.2312 0.4574 0.0853 0.0315 F5'_b may be split into 0.2916 0.8945 1.1333 and 0.2606 0.8856 1.1262 0.3423 0.1537 0.0445 F6'_b 0.1107 0.0827 0.0359 F7 0.1630 0.0708 0.0353 F8 0.1552 0.0730 0.0256 F9 0.2127 0.0759 0.0372 F10_a may be split into 0.1108 0.7715 0.7246 and 0.1202 0.7620 0.7125 0.1718 0.0662 0.0306 F11_a 0.2115 0.1169 0.0313 F12_a 0.1116 0.0471 0.0193 F10'_b 0.2160 0.0571 0.0115 F11'_b may be split into 0.1594 0.8762 0.7029 and 0.1668 0.8650 0.6885 0.2142 0.0274 0.0166 F12'_b may be split into 0.0942 0.8466 0.7424 and 0.0927 0.8251 0.7464 0.1060 0.0697 0.0306 F13 0.1854 0.0679 0.0312 F14 0.1732 0.0603 0.0251 F15 0.1543 0.0708 0.0304 F16 0.1306 0.0842 0.0290 F17 0.1198 0.0666 0.0321 F18 0.2310 0.0519 0.0341 F19_a may be split into 0.3812 0.4394 1.0095 and 0.3612 0.4342 0.9975 0.1683 0.0836 0.0326 F20_a 0.1318 0.0597 0.0242 F21_a 0.2251 0.0748 0.0184 F19'_b may be split into 0.3444 0.4115 0.9251 and 0.3489 0.4029 0.9084 0.3545 0.0649 0.0242 F20'_b may be split into 0.4654 0.4189 0.9423 and 0.4419 0.4171 0.9225 0.1504 0.1140 0.0156 F21'_b 0.2346 0.0459 0.0262 F22_a may be split into 0.4746 0.7118 0.8073 and 0.4653 0.6967 0.7920 0.1890 0.0923 0.0200 F23_a 0.1357 0.0906 0.0313 F24_a 0.4230 0.1443 0.0142 F22'_b may be split into 0.4562 0.6613 0.7668 and 0.4630 0.6361 0.7615 0.3004 0.0723 0.0180 F23'_b may be split into 0.5495 0.6281 0.8461 and 0.5385 0.6099 0.8320 0.5344 0.0975 0.0238 F24'_b may be split into 0.5134 0.7052 0.8524 and 0.4859 0.7114 0.8273 0.0355 0.0296 0.0264 N1 0.0373 0.0308 0.0265 N2 0.0342 0.0322 0.0270 N3 0.0414 0.0297 0.0270 N4 0.0349 0.0262 0.0254 N5 0.0351 0.0284 0.0243 N6 0.0428 0.0309 0.0292 N7 0.0473 0.0313 0.0259 N8 0.0587 0.0347 0.0265 O1 0.0455 0.0423 0.0236 C1 0.0484 0.0440 0.0274 C2 0.0397 0.0338 0.0272 C3 0.0825 0.0535 0.0245 C4 0.0478 0.0414 0.0259 C5 0.1192 0.0398 0.0378 C6 0.1714 0.0561 0.0338 C7 0.1071 0.0520 0.0293 C8 0.0529 0.0358 0.0288 C9 0.0576 0.0468 0.0262 C10 0.0438 0.0321 0.0261 C11 0.0934 0.0518 0.0269 C12 0.0430 0.0409 0.0283 C13 0.0832 0.0555 0.0329 C14 0.0937 0.0604 0.0360 C15 0.0778 0.0646 0.0317 C16 0.0440 0.0284 0.0257 C17 0.0457 0.0370 0.0248 C18 0.0388 0.0293 0.0244 C19 0.0571 0.0464 0.0254 C20 0.0519 0.0377 0.0270 C21 0.0652 0.0537 0.0304 C22 0.0668 0.0558 0.0283 C23 0.1089 0.0613 0.0266 C24 0.0452 0.0356 0.0275 C25 0.0553 0.0402 0.0231 C26 0.0488 0.0329 0.0255 C27 0.0706 0.0498 0.0298 C28 0.0574 0.0455 0.0272 C29 0.0764 0.0572 0.0346 C30 0.1035 0.0847 0.0303 C31 0.0916 0.0614 0.0301 C32 0.0365 0.0268 0.0212 C33 0.0345 0.0303 0.0284 C34 0.0433 0.0306 0.0263 C35 0.0540 0.0443 0.0213 C36 0.0450 0.0356 0.0275 C37 0.0387 0.0342 0.0282 C38 0.0632 0.0529 0.0322 C39 0.0757 0.0500 0.0348 C40 0.0349 0.0284 0.0242 C41 0.0360 0.0333 0.0270 C42 0.0469 0.0335 0.0291 C43 0.0550 0.0482 0.0234 C44 0.0522 0.0395 0.0289 C45 0.0393 0.0333 0.0291 C46 0.0691 0.0445 0.0344 C47 0.0901 0.0548 0.0297 C48 0.0339 0.0300 0.0198 C49 0.0353 0.0316 0.0222 C50 0.0409 0.0287 0.0270 C51 0.0444 0.0341 0.0258 C52 0.0416 0.0286 0.0258 C53 0.0355 0.0323 0.0258 C54 0.0569 0.0444 0.0322 C55 0.0577 0.0482 0.0333 C56 0.0346 0.0270 0.0214 C57 0.0361 0.0328 0.0252 C58 0.0376 0.0334 0.0316 C59 0.0456 0.0376 0.0278 C60 0.0453 0.0377 0.0236 C61 0.0397 0.0314 0.0255 C62 0.0574 0.0462 0.0358 C63 0.0921 0.0494 0.0328 C64 Analysis of variance for reflections employed in refinement K = Mean[Fo^2] / Mean[Fc^2] for group Fc/Fc(max) 0.000 0.006 0.011 0.017 0.023 0.030 0.039 0.051 0.069 0.107 1.000 Number in group 1894. 1642. 1782. 1706. 1678. 1674. 1764. 1690. 1703. 1735. GooF 1.109 1.081 1.103 1.100 1.138 1.132 1.105 1.067 1.043 0.936 K 18.741 3.981 1.977 1.390 1.201 1.088 1.046 1.013 0.983 1.030 Resolution(A) 0.75 0.78 0.82 0.85 0.90 0.95 1.03 1.13 1.30 1.62 inf Number in group 1799. 1678. 1736. 1699. 1753. 1688. 1751. 1717. 1708. 1739. GooF 1.437 1.031 0.946 0.968 0.917 0.881 0.913 0.970 1.179 1.393 K 1.797 1.276 1.172 1.093 1.028 0.989 0.964 0.949 0.982 1.059 R1 0.390 0.276 0.226 0.193 0.140 0.108 0.084 0.071 0.064 0.049 Recommended weighting scheme: WGHT 0.0863 3.5702 Note that in most cases convergence will be faster if fixed weights (e.g. the default WGHT 0.1) are retained until the refinement is virtually complete, and only then should the above recommended values be used. Most Disagreeable Reflections (* if suppressed or used for Rfree) h k l Fo^2 Fc^2 Delta(F^2)/esd Fc/Fc(max) Resolution(A) -6 1 11 341.39 119.54 6.20 0.026 1.64 0 7 6 242.85 613.24 6.16 0.058 2.10 -8 9 1 241.59 64.96 6.04 0.019 1.61 -2 9 4 1203.33 674.07 4.96 0.061 1.97 -1 1 10 1340.89 753.34 4.92 0.065 1.92 -10 7 5 118.60 0.47 4.86 0.002 1.53 -5 8 8 462.67 174.86 4.85 0.031 1.64 2 1 9 2733.71 1667.24 4.84 0.096 1.98 -5 7 6 2651.12 1579.18 4.80 0.094 1.93 6 2 6 76.92 213.54 4.75 0.035 2.01 2 13 1 628.12 335.65 4.72 0.043 1.48 2 14 2 189.25 45.53 4.62 0.016 1.37 8 13 19 222.79 0.66 4.59 0.002 0.75 6 6 4 1118.14 660.60 4.57 0.061 1.95 12 1 2 178.75 52.25 4.54 0.017 1.50 3 10 3 113.32 33.61 4.52 0.014 1.77 -1 10 7 409.24 183.23 4.50 0.032 1.60 -7 3 8 122.73 27.20 4.41 0.012 1.88 -11 6 2 399.68 209.20 4.36 0.034 1.54 -5 5 6 1832.39 1146.24 4.31 0.080 2.21 -1 11 5 136.86 7.62 4.31 0.007 1.62 4 11 2 19.16 81.43 4.27 0.021 1.63 11 1 2 490.28 251# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_kun14 _shelx_title ' kun14 in P2(1)/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 423.33 _exptl_crystal_F_000 3140.00 _reflns_d_resolution_high 0.7491 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 19.1150 _cell_length_b 19.6523 _cell_length_c 19.3341 _cell_angle_alpha 90.000 _cell_angle_beta 100.058 _cell_angle_gamma 90.000 _shelx_F_squared_multiplier 1.000 loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 2 0 0 36817.63 39782.60 689.65 o 3 0 0 3949.40 3998.07 57.91 o 4 0 0 4322.33 5322.92 345.54 o 5 0 0 1112.36 1423.74 132.45 o 6 0 0 1929.64 2209.60 45.14 o 7 0 0 26308.52 26817.14 545.33 o 8 0 0 59.72 126.97 25.48 o 9 0 0 225.34 138.66 43.97 o 10 0 0 14654.46 13938.66 455.73 o 11 0 0 534.29 673.92 85.40 o 12 0 0 2858.03 2945.74 118.37 o 13 0 0 1725.74 1513.46 150.50 o 14 0 0 1228.78 1190.47 116.68 o 15 0 0 6210.73 6381.88 336.51 o 16 0 0 6830.21 6613.55 348.35 o 17 0 0 9.42 38.89 54.11 o 18 0 0 672.26 700.08 109.92 o 19 0 0 733.85 881.02 128.52 o 20 0 0 431.47 350.04 87.93 o 21 0 0 96.89 238.43 64.26 o 22 0 0 42.10 43.97 69.33 o 23 0 0 5.75 81.17 81.17 o 24 0 0 50.39 131.90 91.31 o 1 1 0 3452.07 2961.49 87.56 o 2 1 0 25511.53 28483.86 429.38 o 3 1 0 323.57 435.98 16.43 o 4 1 0 12202.12 12912.59 164.40 o 5 1 0 200.37 246.00 27.10 o 6 1 0 2732.38 2775.98 85.83 o 7 1 0 18904.87 20140.58 306.63 o 8 1 0 9475.55 9892.53 178.85 o 9 1 0 6115.92 6698.10 114.22 o 10 1 0 34.52 25.27 15.82 o 11 1 0 557.21 576.94 31.66 o 12 1 0 8378.47 8464.18 261.26 o 13 1 0 947.64 874.85 101.46 o 14 1 0 11853.04 11532.13 334.13 o 15 1 0 9.58 36.50 39.94 o 16 1 0 4707.11 4425.35 167.20 o 17 1 0 2664.41 2287.40 114.19 o 18 1 0 2285.20 2343.72 126.14 o 19 1 0 24.59 37.51 40.04 o 20 1 0 145.85 124.77 50.18 o 21 1 0 455.75 417.01 72.16 o 22 1 0 340.63 380.49 71.62 o 23 1 0 281.02 264.29 69.79 o 24 1 0 93.40 59.34 57.06 o 0 2 0 156928.94 158040.47 2412.98 o 1 2 0 3336.12 3306.58 47.92 o 2 2 0 37315.15 40414.78 897.42 o 3 2 0 25614.49 27763.55 271.60 o 4 2 0 46963.35 53220.81 971.37 o 5 2 0 25454.38 28638.65 303.92 o 6 2 0 661.87 523.70 18.65 o 7 2 0 8947.02 9999.17 216.09 o 8 2 0 2937.71 2703.11 77.04 o 9 2 0 16.92 9.07 13.72 o 10 2 0 1018.44 977.21 29.52 o 11 2 0 69.80 48.17 34.59 o 12 2 0 76.60 38.30 25.51 o 13 2 0 3115.76 2861.69 98.38 o 14 2 0 57.43 165.18 41.80 o 15 2 0 3051.90 2888.68 120.33 o 16 2 0 217.16 365.94 160.65 o 17 2 0 1107.48 1126.63 185.17 o 18 2 0 190.88 204.40 57.36 o 19 2 0 5.26 22.22 38.85 o 20 2 0 180.67 276.67 62.77 o 21 2 0 337.71 391.44 84.55 o 22 2 0 100.18 105.52 106.53 o 23 2 0 249.22 230.12 70.52 o 24 2 0 11.89 26.28 49.10 o 1 3 0 14599.85 16970.08 465.33 o 2 3 0 5489.41 7530.95 296.45 o 3 3 0 79093.52 90234.31 1553.15 o 4 3 0 8237.23 8573.45 93.58 o 5 3 0 8725.19 7409.46 91.71 o 6 3 0 2.09 70.58 28.03 o 7 3 0 748.70 822.77 35.42 o 8 3 0 1964.79 2024.09 44.34 o 9 3 0 1605.31 1966.30 60.00 o 10 3 0 2235.22 2065.56 62.48 o 11 3 0 15316.60 15084.34 261.89 o 12 3 0 1575.80 1536.14 55.65 o 13 3 0 70.90 94.41 25.62 o 14 3 0 2612.28 2014.76 141.20 o 15 3 0 2122.46 1969.53 111.47 o 16 3 0 4501.71 4098.03 183.90 o 17 3 0 16.11 18.57 34.43 o 18 3 0 773.46 769.98 74.15 o 19 3 0 1.21 24.51 35.29 o 20 3 0 515.42 474.63 68.12 o 21 3 0 9.88 80.58 40.21 o 22 3 0 610.96 759.98 90.29 o 23 3 0 383.93 399.63 71.08 o 24 3 0 139.45 210.48 64.96 o 0 4 0 64158.02 74052.24 1548.46 o 1 4 0 21138.06 24236.55 558.43 o 2 4 0 84.11 65.97 22.23 o 3 4 0 0.51 16.32 12.12 o 4 4 0 725.03 633.50 34.56 o 5 4 0 1514.30 1563.06 63.56 o 6 4 0 9472.45 10686.10 239.21 o 7 4 0 2353.08 2176.78 85.38 o 8 4 0 23989.52 25095.43 311.51 o 9 4 0 3509.60 3013.48 73.41 o 10 4 0 227.95 170.54 50.03 o 11 4 0 3310.38 3286.48 84.97 o 12 4 0 141.05 223.56 20.28 o 13 4 0 3645.22 3416.38 119.41 o 14 4 0 0.42 21.37 32.00 o 15 4 0 3.38 35.82 38.12 o 16 4 0 736.96 735.03 64.50 o 17 4 0 2122.89 1815.77 100.62 o 18 4 0 46.55 21.07 34.54 o 19 4 0 340.34 308.27 69.88 o 20 4 0 86.66 132.42 49.54 o 21 4 0 124.46 210.19 75.25 o 22 4 0 301.26 347.44 76.08 o 23 4 0 98.87 46.17 50.73 o 24 4 0 235.45 228.83 54.35 o 1 5 0 33660.25 34680.44 410.02 o 2 5 0 2348.75 2282.24 27.35 o 3 5 0 1908.91 1843.35 44.82 o 4 5 0 27379.10 29563.12 398.42 o 5 5 0 11960.09 12444.59 266.37 o 6 5 0 13076.76 13598.47 237.05 o 7 5 0 439.08 309.77 23.07 o 8 5 0 292.70 449.20 29.49 o 9 5 0 477.05 437.44 24.64 o 10 5 0 3470.63 3128.90 81.42 o 11 5 0 386.30 431.06 35.20 o 12 5 0 2882.00 3243.86 104.12 o 13 5 0 1258.09 1062.00 41.40 o 14 5 0 2500.66 2308.74 72.39 o 15 5 0 69.49 105.02 50.72 o 16 5 0 228.06 171.37 41.81 o 17 5 0 214.36 201.73 65.10 o 18 5 0 36.78 47.59 41.83 o 19 5 0 122.22 163.22 45.66 o 20 5 0 460.77 549.26 71.87 o 21 5 0 569.25 626.59 79.59 o 22 5 0 281.83 360.54 64.18 o 23 5 0 165.40 213.42 95.54 o 24 5 0 148.27 235.05 86.24 o 0 6 0 49383.21 52107.60 1329.05 o 1 6 0 2996.40 2859.81 57.68 o 2 6 0 814.17 928.76 20.54 o 3 6 0 165.36 125.91 12.47 o 4 6 0 945.36 923.77 28.74 o 5 6 0 3420.42 2985.92 84.43 o 6 6 0 6682.18 7128.41 83.62 o 7 6 0 19074.74 19807.49 207.63 o 8 6 0 3373.24 3026.41 76.75 o 9 6 0 7994.01 8259.72 123.28 o 10 6 0 8999.86 9367.42 186.92 o 11 6 0 1368.77 1253.00 61.45 o 12 6 0 75.14 133.64 22.00 o 13 6 0 526.00 478.04 46.01 o 14 6 0 295.01 331.20 33.34 o 15 6 0 115.29 92.93 35.09 o 16 6 0 116.50 157.00 71.87 o 17 6 0 1893.71 1922.83 123.84 o 18 6 0 273.68 269.29 67.76 o 19 6 0 9.74 19.54 37.76 o 20 6 0 137.06 127.55 71.87 o 21 6 0 2.22 65.67 42.18 o 22 6 0 197.61 230.27 109.07 o 23 6 0 255.82 245.40 60.67 o 24 6 0 285.58 336.51 82.86 o 1 7 0 4889.51 4216.94 79.58 o 2 7 0 840.95 1082.67 33.13 o 3 7 0 5965.62 5755.51 91.54 o 4 7 0 657.79 741.25 22.77 o 5 7 0 2683.48 3156.63 65.42 o 6 7 0 5778.16 5258.00 90.46 o 7 7 0 508.96 487.06 26.27 o 8 7 0 8348.11 8321.82 148.54 o 9 7 0 15033.24 14946.60 221.73 o 10 7 0 1337.10 1517.83 56.58 o 11 7 0 1373.11 1230.56 48.43 o 12 7 0 275.38 191.78 39.47 o 13 7 0 735.68 713.07 38.72 o 14 7 0 23.66 40.69 28.50 o 15 7 0 235.48 205.78 37.89 o 16 7 0 89.05 86.26 43.15 o 17 7 0 8.77 24.11 33.70 o 18 7 0 718.42 596.05 101.46 o 19 7 0 49.06 67.71 66.79 o 20 7 0 303.10 263.96 125.98 o 21 7 0 1.30 44.31 43.05 o 22 7 0 237.15 384.55 64.18 o 23 7 0 230.04 446.88 67.56 o 0 8 0 2898.82 2237.90 66.21 o 1 8 0 1742.08 1670.80 43.47 o 2 8 0 8596.42 9197.28 111.64 o 3 8 0 18387.48 20059.36 243.60 o 4 8 0 13961.33 13081.14 189.97 o 5 8 0 354.06 524.55 38.93 o 6 8 0 137.14 106.17 32.86 o 7 8 0 4573.31 4846.88 63.59 o 8 8 0 4375.15 4415.67 86.44 o 9 8 0 4207.27 3655.33 89.07 o 10 8 0 4.82 39.33 19.97 o 11 8 0 5730.29 5369.22 165.41 o 12 8 0 4848.39 4487.65 111.05 o 13 8 0 350.91 388.72 34.71 o 14 8 0 21.09 20.18 26.44 o 15 8 0 25.25 72.09 27.37 o 16 8 0 125.95 138.12 30.19 o 17 8 0 29.58 25.36 30.89 o 18 8 0 75.85 89.52 36.29 o 19 8 0 459.30 536.89 78.63 o 20 8 0 100.77 119.56 50.64 o 21 8 0 383.47 459.76 64.72 o 22 8 0 84.44 177.24 45.84 o 23 8 0 165.64 353.42 101.46 o 1 9 0 5980.74 7156.59 90.59 o 2 9 0 11569.21 13247.79 232.67 o 3 9 0 1592.13 1456.52 37.84 o 4 9 0 386.54 520.61 15.98 o 5 9 0 4403.07 3888.83 86.62 o 6 9 0 215.84 185.53 20.05 o 7 9 0 1901.87 1896.38 42.07 o 8 9 0 484.33 429.91 26.53 o 9 9 0 13.00 10.97 18.41 o 10 9 0 1636.56 1514.18 64.84 o 11 9 0 2875.29 2516.16 88.25 o 12 9 0 1451.37 1301.88 64.01 o 13 9 0 589.52 568.52 42.92 o 14 9 0 439.19 423.81 43.77 o 15 9 0 20.12 45.91 26.44 o 16 9 0 2431.96 2105.79 84.70 o 17 9 0 213.23 232.12 67.65 o 18 9 0 957.27 993.05 90.98 o 19 9 0 0.37 37.30 37.38 o 20 9 0 37.19 5.07 64.26 o 21 9 0 86.32 153.88 86.24 o 22 9 0 338.20 512.38 130.21 o 0 10 0 20838.43 21668.16 416.68 o 1 10 0 720.47 897.01 29.04 o 2 10 0 10162.68 9867.36 159.42 o 3 10 0 2622.05 2691.96 59.44 o 4 10 0 23.06 12.01 10.92 o 5 10 0 1934.25 1912.88 55.06 o 6 10 0 527.95 510.13 21.11 o 7 10 0 3750.30 3670.19 59.41 o 8 10 0 6406.38 5896.11 129.18 o 9 10 0 3118.15 3130.00 78.43 o 10 10 0 316.41 333.15 31.74 o 11 10 0 459.22 537.81 40.12 o 12 10 0 1880.98 1653.82 78.63 o 13 10 0 113.84 157.06 27.34 o 14 10 0 1033.27 1081.43 61.39 o 15 10 0 14.84 21.69 21.32 o 16 10 0 75.21 103.05 33.71 o 17 10 0 125.00 151.12 45.97 o 18 10 0 914.18 871.50 92.40 o 19 10 0 257.51 207.41 77.79 o 20 10 0 2.97 96.39 79.48 o 21 10 0 336.28 363.57 113.30 o 22 10 0 18.83 121.75 79.48 o 1 11 0 229.82 195.04 23.87 o 2 11 0 1.15 11.91 13.71 o 3 11 0 154.86 163.44 16.32 o 4 11 0 11610.32 12176.07 160.12 o 5 11 0 2.69 17.00 14.87 o 6 11 0 1488.89 1590.87 52.73 o 7 11 0 3777.12 3341.50 138.14 o 8 11 0 1528.61 1314.58 63.82 o 9 11 0 68.39 42.89 21.58 o 10 11 0 5662.81 5276.76 157.51 o 11 11 0 2.37 28.15 25.18 o 12 11 0 5472.42 4844.71 157.10 o 13 11 0 2.39 32.05 20.63 o 14 11 0 4477.93 4160.01 118.25 o 15 11 0 43.45 103.02 35.55 o 16 11 0 314.82 292.04 57.56 o 17 11 0 34.23 24.38 38.16 o 18 11 0 517.27 600.26 131.94 o 19 11 0 1.29 19.95 53.45 o 20 11 0 314.23 155.96 71.45 o 21 11 0 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6.93 5 5 -8 0 90.54 7.12 4 5 -8 0 79.49 6.69 3 -5 8 0 80.52 4.43 6 -6 8 0 60.25 3.64 6 6 8 0 52.00 5.95 5 -6 -8 0 63.03 6.09 5 -6 8 0 64.94 3.52 5 6 -8 0 62.88 6.34 4 6 -8 0 63.90 6.27 3 -7 8 0 169.53 7.31 6 7 -8 0 187.76 10.73 3 7 -8 0 188.59 11.00 4 -7 8 0 167.80 7.18 5 -7 -8 0 174.32 7.11 3 -7 -8 0 178.80 10.64 5 7 8 0 183.29 10.90 5 -8 -8 0 245.32 13.28 5 8 8 0 247.55 13.35 5 -8 8 0 242.41 9.59 5 -8 8 0 250.42 9.67 6 8 -8 0 245.06 13.38 3 -9 -8 0 265.47 14.68 5 9 8 0 277.79 14.79 5 9 -8 0 279.44 14.71 3 -9 8 0 283.84 10.73 5 9 -8 0 254.97 14.48 2 -9 8 0 282.98 10.74 6 -10 8 0 -0.62 1.65 6 10 -8 0 3.28 2.87 3 10 -8 0 3.11 3.52 2 -10 -8 0 -1.36 3.23 5 10 8 0 0.70 3.71 5 11 -8 0 304.59 15.62 3 11 -8 0 257.96 15.54 2 -11 8 0 291.55 11.44 6 11 8 0 270.43 15.19 5 -11 -8 0 255.18 15.21 5 12 8 0 298.54 16.05 5 12 -8 0 280.30 15.66 3 -12 8 0 278.77 11.72 6 -12 -8 0 253.16 15.56 5 12 -8 0 280.98 16.23 2 13 -8 0 16.59 5.43 2 13 8 0 17.87 5.61 5 -13 -8 0 23.53 5.93 5 13 -8 0 17.68 5.08 3 -13 8 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-3 9 0 88.27 5.21 5 -3 -9 0 85.02 5.54 3 3 -9 0 93.64 6.78 3 3 -9 0 80.37 6.63 4 -4 -9 0 15.90 2.53 3 -4 9 0 13.03 2.28 6 -4 -9 0 13.68 3.39 5 4 -9 0 11.95 3.52 3 4 9 0 7.85 3.35 5 -4 9 0 11.55 2.26 5 4 -9 0 13.31 3.62 4 -4 9 0 13.07 2.00 5 -5 -9 0 162.82 9.96 5 5 -9 0 181.07 10.65 3 -5 9 0 182.14 7.72 6 -5 9 0 190.01 7.82 5 5 -9 0 195.39 11.48 4 -5 -9 0 169.25 8.15 3 5 9 0 167.85 10.22 5 6 9 0 21.51 4.58 5 -6 -9 0 8.95 3.44 5 -6 9 0 10.87 1.94 6 6 -9 0 19.78 4.24 4 6 -9 0 15.29 3.90 3 -6 -9 0 13.74 1.94 3 -6 9 0 14.39 1.87 5 7 -9 0 66.05 7.01 4 -7 -9 0 69.92 6.87 5 -7 -9 0 63.55 3.67 3 7 9 0 69.30 7.09 5 -7 9 0 61.79 4.02 6 7 -9 0 83.11 7.42 3 -7 9 0 70.03 3.90 5 -8 9 0 7.88 1.46 5 8 -9 0 6.24 3.18 4 -8 -9 0 3.61 2.91 5 -8 9 0 7.36 1.78 6 8 -9 0 4.71 3.05 3 8 9 0 4.56 3.76 5 9 -9 0 -1.23 2.74 2 -9 -9 0 3.02 3.53 5 9 -9 0 3.98 3.37 4 9 -9 0 -1.39 2.93 3 -9 9 0 0.77 1.71 6 9 9 0 1.63 3.66 5 -10 9 0 61.45 4.16 6 10 -9 0 62.00 7.10 3 10 -9 0 56.24 7.01 2 10 9 0 69.68 7.91 5 -10 -9 0 79.31 8.28 5 -11 9 0 204.77 8.84 6 11 -9 0 181.79 12.86 2 -11 -9 0 204.64 13.16 5 11 9 0 216.71 13.33 5 11 -9 0 194.30 12.48 3 -12 9 0 102.41 5.96 6 12 9 0 117.59 10.29 5 12 -9 0 95.46 9.82 2 -12 -9 0 95.95 9.44 5 12 -9 0 102.76 9.60 3 -13 -9 0 40.23 6.93 5 13 9 0 36.23 6.67 5 13 -9 0 36.25 6.94 2 13 -9 0 33.07 6.33 3 -13 9 0 37.80 3.88 6 14 9 0 19.02 5.77 6 14 -9 0 37.62 6.65 3 14 9 0 20.30 5.42 5 -14 9 0 22.23 3.21 6 14 -9 0 23.92 6.50 2 -14 -9 0 31.97 6.72 5 -15 -9 0 -1.26 3.33 5 -15 9 0 5.80 2.39 6 15 -9 0 2.83 4.40 2 15 -9 0 -1.06 3.32 3 -16 9 0 127.30 7.59 6 16 -9 0 112.88 11.78 2 16 -9 0 111.19 10.86 3 -16 -9 0 130.67 11.96 5 -17 -9 0 16.32 5.55 5 17 -9 0 3.61 4.46 3 17 -9 0 12.36 5.62 2 -18 -9 0 83.58 10.44 5 18 -9 0 60.76 10.02 2 -18 9 0 68.04 6.18 5 -19 -9 0 5.90 4.18 5 -19 9 0 4.40 2.64 5 -20 -9 0 -0.15 3.76 5 -21 -9 0 8.38 5.09 5 -22 -9 0 28.44 7.70 5 0 -10 0 1175.25 43.73 3 0 10 0 1169.29 42.60 5 0 -10 0 1177.72 41.79 5 1 10 0 38.27 4.52 5 -1 -10 0 25.34 3.74 3 -1 -10 0 32.82 3.42 1 1 -10 0 32.28 3.32 5 -1 -10 0 31.00 3.87 5 1 -10 0 37.05 4.54 3 -1 10 0 36.68 4.20 5 -2 -10 0 634.21 25.07 5 -2 10 0 648.94 24.50 5 -2 -10 0 670.73 23.81 1 -2 10 0 670.57 24.11 6 2 10 0 614.21 25.62 5 -2 -10 0 648.33 25.35 3 2 -10 0 635.57 26.38 3 3 10 0 180.40 10.24 5 -3 10 0 164.85 8.19 6 3 -10 0 167.76 10.33 4 -3 -10 0 171.48 9.69 5 3 -10 0 172.19 10.20 3 -3 10 0 166.81 8.38 5 -3 -10 0 174.85 8.86 3 4 -10 0 0.52 2.42 4 -4 10 0 0.22 1.85 6 -4 10 0 -0.86 1.72 5 -4 -10 0 -0.99 2.30 5 -4 -10 0 0.84 1.71 3 4 -10 0 4.09 2.80 3 -4 10 0 3.91 1.12 5 4 10 0 2.58 2.95 5 -5 -10 0 175.37 10.02 5 5 -10 0 161.93 10.34 4 -5 -10 0 159.23 7.78 3 -5 10 0 154.59 7.22 5 5 -10 0 144.31 9.83 3 -5 10 0 153.13 7.33 6 5 10 0 153.86 10.04 5 -6 -10 0 9.92 3.47 5 6 -10 0 9.56 3.50 3 -6 10 0 13.52 1.85 5 -6 -10 0 10.68 2.09 3 -6 10 0 8.43 2.02 6 6 -10 0 10.18 4.03 4 6 10 0 15.02 4.38 5 7 -10 0 160.44 10.97 3 -7 10 0 179.43 7.66 5 -7 -10 0 173.80 11.00 5 7 -10 0 181.76 11.56 4 7 10 0 188.31 11.68 5 -7 10 0 177.19 7.75 6 -7 -10 0 180.84 7.78 3 -8 10 0 375.03 13.79 6 8 10 0 360.87 18.36 5 8 -10 0 344.49 17.95 3 8 -10 0 361.89 18.67 4 -8 -10 0 384.69 18. 6.22 2 -20 -14 0 27.37 7.73 5 -21 -14 0 6.32 5.25 5 21 -14 0 15.59 6.02 4 0 15 0 -0.12 2.85 6 0 -15 0 4.47 2.91 3 0 15 0 -3.90 2.73 5 1 -15 0 100.90 7.56 1 1 15 0 74.04 8.10 5 -1 -15 0 90.27 7.56 3 1 -15 0 89.67 8.37 3 -1 15 0 88.64 7.92 5 1 15 0 107.00 8.85 6 -1 15 0 99.60 7.98 6 2 -15 0 5.66 3.65 3 -2 15 0 -1.51 2.95 5 2 15 0 -0.52 3.66 5 -2 -15 0 0.91 2.71 3 2 15 0 0.84 3.74 6 2 -15 0 0.47 2.83 1 -2 15 0 -0.57 3.17 6 3 -15 0 28.32 5.75 3 3 15 0 32.62 6.12 5 -3 15 0 29.13 4.80 6 3 15 0 27.51 5.65 6 -3 15 0 39.67 5.21 5 -3 -15 0 39.20 5.21 3 -4 -15 0 50.58 5.51 3 -4 15 0 45.84 5.28 6 4 15 0 42.84 6.77 5 4 -15 0 46.29 6.87 3 4 15 0 51.52 7.14 6 -5 -15 0 3.00 2.33 3 5 15 0 2.62 4.08 5 -5 15 0 1.73 2.81 6 5 -15 0 2.88 3.30 3 6 -15 0 21.04 5.87 4 6 -15 0 34.93 6.63 3 6 15 0 14.06 5.61 5 -6 15 0 24.68 3.96 6 7 -15 0 51.61 7.98 4 7 -15 0 62.19 8.24 3 7 15 0 62.06 8.44 5 -7 15 0 59.76 5.12 6 8 -15 0 22.06 5.77 4 -8 15 0 18.77 3.23 6 8 15 0 30.75 6.83 5 8 -15 0 17.99 5.53 3 8 15 0 19.52 6.28 6 9 15 0 -1.48 3.69 6 9 15 0 0.25 3.91 5 9 -15 0 -3.36 2.65 3 9 -15 0 0.74 3.44 4 -9 15 0 -1.01 2.01 6 10 15 0 10.14 5.60 5 -10 15 0 13.75 2.79 6 10 15 0 19.95 6.42 6 -10 -15 0 24.10 5.29 5 10 -15 0 17.23 5.20 4 10 -15 0 23.35 6.04 3 11 -15 0 20.57 5.98 3 11 15 0 27.05 7.22 6 11 -15 0 21.70 6.16 4 -11 -15 0 28.79 6.46 5 11 15 0 32.84 7.59 5 12 -15 0 45.51 7.74 2 12 15 0 39.43 8.46 6 12 -15 0 55.13 8.36 4 -12 -15 0 59.18 8.70 5 12 -15 0 48.09 8.37 3 12 15 0 56.82 9.01 5 13 15 0 20.21 6.24 5 13 -15 0 15.16 5.47 3 13 15 0 6.48 5.20 6 13 -15 0 9.21 4.17 2 -13 -15 0 13.87 5.59 5 13 -15 0 12.25 5.38 4 14 15 0 4.41 5.07 5 -14 -15 0 3.36 3.92 5 14 -15 0 -0.76 3.49 4 14 -15 0 7.27 4.48 2 14 15 0 -1.39 4.38 6 14 -15 0 8.79 5.03 3 15 -15 0 7.71 4.45 2 15 15 0 6.74 4.97 5 15 15 0 12.66 6.49 6 15 -15 0 9.76 4.95 4 15 -15 0 6.22 4.48 3 -15 -15 0 1.48 3.76 5 16 15 0 22.11 6.39 6 16 -15 0 21.56 6.16 4 16 15 0 15.21 4.85 5 16 -15 0 17.06 6.19 3 16 -15 0 31.78 7.41 2 -16 -15 0 38.23 7.54 5 -17 -15 0 7.96 5.22 5 17 -15 0 1.02 3.36 4 17 -15 0 8.36 4.91 2 17 -15 0 1.21 4.77 3 18 -15 0 33.44 7.24 4 -18 -15 0 22.54 6.79 5 18 -15 0 37.63 7.96 2 18 -15 0 37.84 8.29 3 19 -15 0 8.08 5.71 2 -19 -15 0 3.31 4.47 5 19 -15 0 8.72 5.05 4 -20 -15 0 70.21 10.78 5 20 -15 0 35.55 7.80 4 0 16 0 241.57 13.25 6 0 16 0 209.15 12.98 5 0 -16 0 227.85 13.58 3 1 16 0 4.11 4.00 6 -1 16 0 -4.74 3.09 6 -1 16 0 0.40 3.49 5 1 16 0 2.49 3.91 5 -1 -16 0 1.50 3.18 3 1 -16 0 4.65 3.34 3 -2 -16 0 194.54 11.72 3 2 -16 0 195.84 11.49 1 -2 16 0 204.78 11.49 6 2 16 0 170.78 12.18 6 2 16 0 189.05 12.71 5 -2 16 0 174.35 11.17 5 3 16 0 13.02 5.08 5 -3 -16 0 16.07 4.15 3 3 16 0 6.37 4.38 6 -3 16 0 12.97 3.91 6 3 -16 0 7.85 4.26 3 3 -16 0 1.51 3.38 1 -3 16 0 7.48 3.45 5 4 16 0 49.97 7.61 5 -4 -16 0 68.47 6.59 3 -4 16 0 62.92 5.99 6 4 -16 0 52.11 7.46 3 4 16 0 46.75 7.44 6 -5 16 0 1.52 3.18 6 5 16 0 -0.34 3.61 5 5 -16 0 0.80 3.34 3 5 16 0 2.06 4.16 6 6 16 0 6.85 4.70 5 6 -16 0 10.09 4.51 3 -6 16 0 11.04 3.06 6 6 16 0 8.54 4.91 6 -7 16 0 1.97 2.49 6 7 -16 0 -0.07 3.11 3 7 -16 0 9.03 4.62 4 7 16 0 4.42 4.12 5 7 16 0 6.22 4.93 6 -8 16 0 33.14 3.97 6 8 16 0 9.06 5.43 5 8 -16 0 25.75 6.01 3 8 -16 0 33.17 7.03 4 8 16 0 34.59 7.48 6 9 -16 0 14.21 4.86 4 9 16 0 15.75 6.22 6 -9 16 0 16.90 2.88 6 9 16 0 9.97 5.42 5 9 -16 0 16.07 5.31 3 10 16 0 6.01 4.89 5 10 16 0 -2.35 3.84 6 10 -16 0 1.71 3.07 4 10 -16 0 1.05 3.92 3 11 -16 0 16.01 5.29 3 11 -16 0 23.49 6.31 4 11 16 0 22.70 6.54 5 11 16 0 19.13 6.46 6 12 -16 0 8.08 4.54 3 12 16 0 3.46 4.96 6 12 -16 0 3.20 3.88 2 12 16 0 -4.12 3.49 5 12 -16 0 1.64 2.95 4 13 -16 0 20.17 5.81 4 13 -16 0 14.63 5.11 2 13 16 0 16.39 6.20 5 13 16 0 7.33 5.75 6 13 -16 0 23.40 6.48 3 14 -16 0 4.05 3.40 4 14 -16 0 8.39 4.89 3 14 16 0 14.89 6.16 6 14 -16 0 5.52 4.10 2 14 16 0 -3.28 3.99 5 15 -16 0 4.95 4.71 3 15 -16 0 -0.77 3.29 2 15 16 0 3.22 4.45 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-2 82.50 6.54 3 -7 7 2 75.75 5.04 6 -6 7 2 779.61 28.11 6 6 7 -2 787.19 30.86 5 -6 -7 2 842.52 31.00 5 6 -7 -2 791.47 31.80 4 6 -7 -2 788.44 31.28 3 5 -7 -2 328.97 15.09 4 -5 -7 2 333.01 14.73 5 5 7 -2 337.00 14.95 5 5 -7 -2 294.40 14.59 3 -5 7 2 330.35 12.86 6 -4 7 2 411.22 15.37 6 4 7 -2 392.33 17.00 5 -4 -7 2 433.65 17.10 5 4 -7 -2 371.61 17.07 3 4 -7 -2 406.71 17.57 4 3 -7 -2 185.29 9.67 3 3 7 -2 190.07 9.71 5 3 -7 -2 202.88 9.96 4 -3 -7 2 192.76 9.48 5 3 -7 -2 191.95 8.13 5 -3 7 2 183.88 8.52 6 -2 -7 2 59.21 4.62 5 2 7 -2 50.72 4.55 5 -2 7 2 49.27 4.07 6 2 -7 -2 51.78 3.92 5 2 -7 -2 49.82 4.51 3 -1 -7 2 59.74 4.35 1 1 7 -2 63.47 4.76 5 1 -7 -2 59.82 4.30 5 -1 -7 2 62.00 4.47 5 1 -7 -2 67.20 4.92 3 -1 7 2 61.22 4.89 6 0 7 -2 283.22 11.72 5 0 -7 -2 280.35 11.99 3 0 -7 2 297.69 12.12 1 0 -7 -2 286.56 11.98 5 0 7 2 265.18 12.13 5 0 7 2 253.78 11.85 6 0 -7 2 277.08 11.14 5 -1 -7 -2 853.76 31.67 3 -1 -7 -2 868.45 31.85 5 1 7 2 882.67 31.59 6 1 7 2 867.69 32.22 5 1 -7 2 869.08 34.28 4 -1 7 -2 867.74 30.76 5 1 -7 2 897.23 32.48 1 2 7 2 9.71 3.07 5 -2 7 -2 16.02 1.94 5 2 -7 2 20.75 3.65 4 2 7 2 14.21 3.18 6 -2 -7 -2 14.61 2.89 5 -2 -7 -2 14.92 2.26 3 2 -7 2 20.44 3.33 1 -2 7 -2 18.95 2.20 5 3 -7 2 94.98 7.01 4 3 7 2 93.41 6.60 5 -3 7 -2 87.46 4.13 5 3 -7 2 83.07 6.22 1 -3 -7 -2 81.67 6.17 5 3 7 2 86.05 6.47 6 -3 7 -2 88.28 4.32 5 4 7 2 204.96 10.90 5 -4 -7 -2 193.91 10.64 5 4 -7 2 211.11 11.51 4 4 7 2 226.82 11.02 6 5 7 2 198.52 10.45 6 5 7 2 180.30 10.30 5 -5 -7 -2 178.92 10.23 5 5 -7 2 176.41 10.74 4 6 7 2 28.70 4.65 5 6 7 2 24.21 4.35 6 -6 -7 -2 24.12 4.41 5 7 7 2 49.71 5.77 6 7 -7 2 39.16 5.30 2 7 -7 2 41.17 5.32 3 7 7 2 48.58 5.80 5 -7 -7 -2 47.90 5.80 5 8 -7 2 3.75 2.89 2 -8 -7 -2 5.62 3.44 5 8 -7 2 6.73 3.12 3 8 7 2 10.33 3.82 6 8 7 2 8.76 3.85 5 9 7 2 134.78 9.38 5 9 7 2 149.68 9.87 6 -9 7 -2 140.26 6.03 5 9 7 2 140.09 6.58 1 9 -7 2 135.74 9.37 3 -9 7 -2 139.43 5.88 6 9 -7 2 119.62 9.39 2 -9 -7 -2 132.06 9.42 5 -10 -7 -2 243.76 14.09 5 10 7 2 275.72 14.15 6 10 -7 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5.36 4 12 14 2 6.85 5.33 5 12 -14 2 10.21 5.03 1 13 14 2 -1.25 4.40 6 13 14 2 0.94 4.40 5 13 -14 2 10.31 4.67 4 13 -14 2 3.56 4.35 1 13 -14 2 5.25 4.67 2 -13 -14 -2 8.22 4.58 5 13 -14 2 6.45 4.31 3 14 -14 2 10.70 5.56 2 -14 -14 -2 -5.43 3.55 5 14 -14 2 2.04 4.99 3 14 14 2 4.00 4.72 5 14 -14 2 3.23 4.57 1 14 -14 2 1.49 3.59 4 14 14 2 4.69 5.11 6 15 -14 2 35.89 7.42 4 15 14 2 60.71 9.18 6 15 -14 2 41.03 8.46 2 15 -14 2 26.81 7.43 1 -15 -14 -2 47.97 8.85 5 15 -14 2 42.78 8.20 3 15 14 2 43.23 8.41 5 -16 -14 -2 5.90 5.16 5 16 -14 2 8.21 5.56 1 16 -14 2 14.41 4.51 4 16 -14 2 11.45 5.96 2 16 -14 2 12.88 5.16 3 17 -14 2 13.22 5.20 3 -17 -14 -2 7.56 5.27 5 17 -14 2 5.40 4.77 4 17 -14 2 8.99 5.30 2 17 -14 2 1.57 5.01 1 -18 -14 -2 3.39 4.85 5 18 -14 2 4.92 5.23 1 18 -14 2 6.53 4.64 4 18 -14 2 10.12 5.10 3 18 -14 2 10.27 6.52 2 19 -14 2 0.92 4.09 3 -19 -14 -2 8.99 5.51 5 19 -14 2 -1.57 3.28 4 19 -14 2 0.02 4.37 1 19 -14 2 0.47 5.08 2 20 -14 2 5.53 4.70 4 20 -14 2 11.74 5.37 3 -20 -14 -2 2.51 4.61 5 20 -15 -2 1.85 4.74 2 -20 -15 2 6.68 4.90 5 19 -15 -2 14.23 6.68 2 -19 -15 2 2.35 4.26 5 18 -15 -2 11.41 6.51 2 -18 -15 2 18.74 5.89 5 18 -15 -2 11.72 5.33 4 -17 -15 2 4.01 3.95 5 17 -15 -2 12.25 4.28 4 17 -15 -2 7.66 5.72 2 16 -15 -2 11.11 5.08 2 16 15 -2 9.28 4.68 5 16 15 -2 13.85 5.71 6 16 -15 -2 2.47 3.88 4 -16 -15 2 20.46 5.19 5 15 -15 -2 -6.05 3.55 3 15 15 -2 2.17 4.68 5 -15 -15 2 0.08 3.01 5 15 -15 -2 2.84 3.83 4 15 -15 -2 -1.27 3.28 2 14 -15 -2 5.41 4.60 3 14 15 -2 12.06 5.96 5 14 -15 -2 11.14 4.53 4 14 -15 -2 10.93 4.63 2 -14 -15 2 7.66 4.28 5 -13 -15 2 37.91 6.78 5 13 -15 -2 28.71 7.03 3 13 -15 -2 29.60 6.81 4 13 -15 -2 24.48 5.94 2 13 15 -2 24.59 6.60 5 -12 -15 2 64.75 8.77 5 -12 15 2 83.87 6.25 6 12 -15 -2 93.73 10.28 4 12 -15 -2 95.82 10.68 3 12 15 -2 87.34 10.56 5 11 -15 -2 23.43 5.67 3 11 -15 -2 15.86 5.29 4 -11 15 2 18.91 3.51 6 11 15 -2 27.53 6.81 5 10 15 -2 53.32 8.32 5 10 -15 -2 65.05 8.52 4 10 -15 -2 80.70 9.40 3 -10 15 2 67.27 5.68 6 9 -15 -2 190.80 13.55 3 9 -15 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"" !5.562$ 6 -<1 2#4.0:2.',# . 5.068- ; -<0 -2#7.6%6.0!, "!5.3"3. 3 -<0 223.>;3.8." +/5.1 7- ; -10 226.6#0.4 $ 4.464% ; -10 225.?'3.9&- /*4.2"9+ 5 -<3 210.8+2.5'- -$4.0$9, 6 -<3 -?22.5/0.2# '3.6!9! > <3 224.530.79# !%5.3"9. 6 -12 216.0)4.36& )#3.0.4$ 6  -12 -202.0%9.73$ $+4.5%0' 3  -<2 -270.1$1.72 -4 3.43 2.95 5 -16 -3 -4 3.42 3.89 5 17 -3 4 57.83 8.16 1 -17 -3 -4 54.27 7.71 5 -17 3 -4 40.57 5.73 5 18 -3 4 7.83 3.96 1 -18 3 -4 5.83 3.63 5 -18 -3 -4 4.77 4.35 5 -19 3 -4 65.95 7.54 5 -19 -3 -4 66.78 9.00 5 19 -3 4 52.31 8.45 1 -20 -3 -4 33.03 7.12 5 -20 3 -4 32.23 6.04 5 20 -3 4 22.16 6.04 1 21 -3 4 -7.06 3.53 1 -21 -3 -4 -2.89 4.05 5 -21 3 -4 4.88 3.56 5 -22 -3 -4 4.37 5.35 5 22 -3 4 -0.56 4.27 1 -22 3 -4 8.41 4.16 5 23 -3 4 1.99 3.69 1 -23 3 -4 3.76 3.89 5 -23 -3 -4 -2.07 4.85 5 -25 4 4 7.80 3.57 5 -24 4 4 32.91 6.25 5 -24 -4 4 25.19 6.72 5 -23 4 4 3.87 4.24 5 -23 -4 4 6.67 4.74 5 -22 4 4 29.00 5.91 5 -22 -4 4 9.07 5.16 5 -21 4 4 8.21 4.20 6 -21 -4 4 13.64 5.45 5 -20 -4 4 3.99 3.80 5 -20 4 4 8.42 3.73 6 -19 4 4 -0.97 2.69 6 -19 -4 4 -5.31 2.86 5 -18 -4 4 147.41 11.65 5 -18 4 4 156.01 10.50 6 -17 4 4 -0.36 2.95 6 -17 -4 4 6.01 3.98 5 -16 4 4 34.27 5.48 6 -16 -4 4 26.42 6.12 5 -15 4 4 20.91 4.74 6 -15 -4 4 23.72 5.74 5 -14 4 4 88.46 7.61 6 14 4 -4 105.06 8.87 5 -13 4 4 0.15 2.62 6 13 -4 -4 6.84 4.34 2 -13 -4 4 1.98 3.49 6 13 4 -4 2.51 3.44 5 -12 -4 4 5.84 3.65 6 12 -4 -4 0.98 3.41 2 12 4 -4 -0.13 2.98 5 -12 4 4 2.76 2.90 6 -11 -4 4 38.82 5.48 6 11 -4 -4 34.34 5.27 2 -11 4 4 29.68 4.46 6 11 4 -4 36.83 5.31 5 10 -4 -4 51.29 5.84 2 -10 4 4 50.68 5.01 6 10 4 -4 48.81 5.66 5 -10 -4 4 33.10 5.07 6 10 -4 -4 40.96 3.92 5 -9 -4 4 0.79 2.85 6 9 -4 -4 3.41 1.98 5 -9 4 4 3.05 2.45 6 9 4 -4 1.99 2.54 5 9 -4 -4 -0.56 2.47 2 8 -4 -4 231.22 10.23 5 -8 -4 4 236.50 11.64 6 8 4 -4 216.38 11.65 5 8 -4 -4 218.97 11.56 2 -8 4 4 236.70 10.87 6 7 -4 -4 13.34 2.49 5 7 -4 -4 8.18 2.77 2 -7 -4 4 9.87 3.14 6 7 4 -4 15.43 3.44 5 -7 4 4 5.56 2.47 6 -6 -4 4 527.70 21.00 6 -6 4 4 564.78 20.40 6 6 4 -4 506.60 21.24 5 6 -4 -4 527.52 20.02 5 5 -4 -4 1946.92 68.68 4 -5 -4 4 1837.97 65.23 6 -5 4 4 1898.58 64.73 6 5 -4 -4 1895.08 65.39 5 5 4 -4 1973.54 66.68 5 -4 4 4 62.54 5.09 6 -4 -4 4 59.85 4.84 6 4 4 -4 67.09 5.46 5 4 -4 -4 70.51 4.84 5 4 -4 -4 68.29 4.10 4 3 -4 -4 687.69 25.45 5 3 4 -4 723.53 26.16 5 -3 4 4 700.45 25.41 6 -3 -4 4 689.28 25.47 6 2 4 -4 1856.84 63.62 5 -2 -4 4 1881.21 62.36 6 -2 4 4 1854.69 62.57 6 2 -4 -4 1803.40 63.34 5 1 -4 -4 388.84 15.20 5 -1 -4 4 363.48 15.73 4 1 4 -4 380.80 14.93 5 -1 -4 4 382.49 14.63 6 -1 4 4 394.31 15.30 6 0 -4 -4 369.38 14.88 5 0 4 -4 356.04 14.20 5 0 -4 4 375.26 13.88 6 0 -4 4 369.10 15.63 4 0 4 4 375.49 14.84 6 1 4 4 7901.03 256.67 6 1 -4 4 7818.90 276.04 4 -1 -4 -4 7596.21 261.20 5 -1 4 -4 7873.99 260.42 5 1 -4 4 8003.75 266.70 1 -2 -4 -4 1396.31 48.98 5 2 4 4 1374.20 48.05 6 2 -4 4 1380.67 49.98 1 -2 4 -4 1403.70 47.41 5 -3 4 -4 0.42 1.16 5 -3 4 -4 -0.19 1.18 6 3 -4 4 -1.32 2.10 1 3 4 4 2.36 2.40 6 -3 -4 -4 1.02 2.00 5 -4 -4 -4 174.93 9.20 5 -4 4 -4 164.65 6.98 6 4 4 4 165.41 8.95 6 4 -4 4 163.96 8.82 2 4 -4 4 178.31 9.45 1 -4 4 -4 170.34 7.04 5 -5 4 -4 98.92 5.16 5 5 -4 4 121.77 7.88 1 -5 -4 -4 118.23 7.50 5 5 -4 4 115.53 7.37 2 -5 4 -4 118.83 5.40 6 5 4 4 111.22 7.25 6 6 -4 4 240.25 13.06 1 6 -4 4 261.57 12.89 2 -6 4 -4 274.90 10.38 6 -6 -4 -4 272.37 12.95 5 -6 4 -4 259.55 10.31 5 6 4 4 267.74 12.52 6 7 4 4 88.06 5.89 1 -7 -4 -4 85.59 6.96 5 7 4 4 94.34 7.04 6 7 -4 4 85.15 7.00 2 -7 4 -4 83.35 4.83 6 7 -4 4 94.66 7.51 1 -7 4 -4 87.50 4.87 5 8 4 4 858.26 32.45 1 -8 4 -4 893.45 31.03 5 -8 4 -4 859.62 30.34 6 8 -4 4 839.64 34.33 2 -8 4 -4 847.10 30.93 5 8 4 4 909.31 32.94 6 -8 -4 -4 887.18 33.95 5 8 -4 4 854.93 34.75 1 -9 4 -4 256.90 10.40 6 -9 -4 -4 260.91 13.41 5 -9 4 -4 234.84 10.67 5 9 4 4 239.15 11.75 1 9 -4 4 233.84 13.47 1 9 -4 4 235.63 13.30 2 -9 4 -4 249.42 10.58 5 9 4 4 261.64 9.70 3 9 4 4 261.19 12.81 6 -10 -4 -4 26.17 5.02 5 10 -4 4 45.71 6.26 1 10 4 4 36.50 4.39 1 -10 4 -4 34.36 3.77 5 10 -4 4 34.78 5.91 2 10 4 4 38.10 5.08 6 -11 4 -4 137.81 7.79 5 11 4 4 128.57 8.39 1 11 4 4 143.17 9.69 6 11 -4 4 124.80 10.07 1 11 -4 4 146.92 10.50 2 -11 -4 -4 144.55 9.93 5 11 -4 4 136.42 9.12 3 12 -4 4 0.17 2.82 3 -12 -4 -4 0.39 3.01 5 -12 4 -4 1.53 2.38 5 12 4 4 -4.48 2.11 1 12 -4 4 2.10 3.37 1 13 -4 4 3.74 3.57 1 -13 -4 -4 0.13 3.35 5 13 4 4 6.41 3.32 1 13 -4 4 0.07 2.75 3 -13 4 -4 3.37 2.47 5 -14 4 -4 34.30 4.66 5 14 -4 4 31.61 5.42 3 -14 -4 -4 37.50 6.50 5 14 -4 4 26.07 6.16 1 14 4 4 33.96 5.47 1 -15 4 -4 121.68 8.21 5 15 4 4 111.46 8.79 1 -15 -4 -4 124.23 10.90 5 15 -4 4 113.52 10.79 1 15 -4 4 110.34 9.00 3 16 -4 4 59.49 8.24 1 -16 -4 -4 66.50 8.44 5 -16 4 -4 78.39 6.96 5 -17 -4 -4 66.50 8.56 5 -17 4 -4 56.59 6.34 5 17 -4 4 46.26 7.84 1 -18 -4 -4 26.88 6.15 5 18 -4 4 10.31 4.56 1 -18 4 -4 20.07 4.43 5 -19 4 -4 32.64 5.58 5 19 -4 4 35.25 7.37 1 -19 -4 -4 45.92 7.76 5 -20 -4 -4 3.84 4.68 5 20 -4 4 4.42 4.20 1 -20 4 -4 11.63 4.13 5 -21 -4 -4 20.84 6.36 5 -21 4 -4 20.64 5.14 5 21 -4 4 20.09 6.47 1 -22 -4 -4 7.09 5.21 5 -22 4 -4 7.21 4.28 5 22 -4 4 8.77 4.66 1 23 -4 4 5.67 4.09 1 -23 4 -4 16.27 4.98 5 -23 -4 -4 25.59 6.95 5 -25 5 4 12.14 4.03 5 -24 5 4 1.79 3.80 5 -24 -5 4 8.89 4.86 5 -23 5 4 32.00 6.62 5 -23 -5 4 38.89 8.49 5 -22 -5 4 28.02 7.39 5 -21 5 4 15.44 4.08 6 -21 -5 4 17.81 5.87 5 -20 5 4 -2.67 2.50 6 -20 -5 4 -1.21 3.24 5 -19 -5 4 16.03 5.53 5 -19 5 4 15.10 3.99 6 -18 5 4 16.63 4.67 6 -18 -5 4 15.05 5.52 5 -17 5 4 89.51 8.16 6 -17 -5 4 111.38 10.49 5 -16 5 4 2.39 3.43 6 -16 -5 4 2.58 3.76 5 -15 5 4 300.86 14.95 6 -15 -5 4 269.16 16.38 5 15 -5 -4 316.03 17.95 2 14 -5 -4 252.48 15.28 2 14 5 -4 243.64 14.09 5 -14 -5 4 234.83 14.51 5 -14 5 4 239.67 12.70 6 13 5 -4 23.26 5.02 5 13 -5 -4 22.85 5.50 2 -13 -5 4 21.14 5.15 5 -13 5 4 18.08 4.06 6 -12 5 4 3.56 2.78 6 12 5 -4 -0.06 3.23 5 12 -5 -4 2.75 3.51 2 11 -5 -4 7.61 3.87 2 -11 -5 4 11.34 4.09 6 11 5 -4 8.05 3.53 5 -11 5 4 11.93 3.35 6 -10 5 4 132.65 8.11 6 -10 -5 4 145.08 9.48 6 10 5 -4 147.35 9.55 5 10 -5 -4 130.79 9.26 2 -9 -5 4 87.88 7.26 6 9 -5 -4 98.66 7.32 2 9 5 -4 79.75 7.00 5 -9 5 4 76.57 6.12 6 9 -5 -4 82.42 5.26 5 8 5 -4 122.51 8.50 5 -8 -5 4 113.58 7.95 6 8 -5 -4 111.18 6.17 5 8 -5 -4 105.43 7.54 2 -8 5 4 106.24 6.84 6 -7 -5 4 101.09 6.96 6 -7 5 4 95.10 6.45 6 7 5 -4 81.50 6.89 5 7 -5 -4 95.79 6.76 2 7 -5 -4 94.67 5.62 5 -6 5 4 181.72 9.26 6 -6 -5 4 187.12 9.87 6 6 -5 -4 197.57 9.53 4 6 5 -4 200.91 10.23 5 6 -5 -4 196.25 8.78 5 5 5 -4 117.34 7.83 5 -5 5 4 147.05 7.52 6 5 -5 -4 139.08 7.14 4 5 -5 -4 136.47 6.82 5 -5 -5 4 125.34 7.69 6 -4 -5 4 853.65 31.81 6 -4 5 4 851.81 31.47 6 4 -5 -4 898.19 31.62 5 4 5 -4 893.68 32.70 5 4 -5 -4 927.34 33.18 4 3 5 -4 730.64 26.66 5 -3 -5 4 696.27 25.83 6 -3 5 4 683.29 25.74 6 3 -5 -4 724.29 25.88 5 -2 5 4 126.79 7.13 6 2 5 -4 134.73 7.12 5 2 -5 -4 132.20 6.97 5 -2 -5 4 128.25 6.85 6 -1 -5 4 921.23 35.90 4 -1 5 4 940.36 33.59 6 -1 -5 4 974.62 32.85 6 1 -5 -4 952.25 34.00 5 1 5 -4 941.84 33.73 5 0 5 4 480.42 18.20 6 0 5 -4 466.98 17.50 5 0 -5 4 453.40 19.24 4 0 -5 -4 465.84 18.26 5 0 -5 4 445.81 16.75 6 -1 -5 -4 75.57 5.81 5 1 5 4 80.51 5.97 6 1 -5 4 80.08 6.29 4 1 -5 4 77.68 5.57 1 -1 5 -4 81.78 4.66 5 2 -5 4 36.23 4.13 1 -2 5 -4 32.27 2.61 5 -2 5 -4 32.90 2.58 6 2 5 4 30.21 3.70 6 2 -5 4 31.37 4.11 4 -2 -5 -4 25.81 3.67 5 3 -5 4 614.90 24.86 1 -3 -5 -4 637.79 24.48 5 -3 5 -4 619.12 21.70 6 -3 5 -4 643.00 22.14 5 3 5 4 628.00 23.95 6 4 5 4 24.21 3.60 6 4 -5 4 18.40 3.61 1 -4 5 -4 19.55 1.92 5 -4 5 -4 21.98 1.95 6 -4 -5 -4 16.88 3.50 5 5 -5 4 165.66 9.81 1 5 5 4 180.57 9.52 6 -5 5 -4 165.22 6.85 6 -5 -5 -4 175.77 9.74 5 -5 5 -4 172.33 6.96 5 5 -5 4 168.94 9.46 2 -6 5 -4 127.88 5.71 5 6 5 4 140.26 8.61 6 -6 5 -4 134.30 5.85 6 -6 -5 -4 122.61 8.36 5 6 -5 4 122.79 8.55 1 6 -5 4 135.51 8.34 2 7 -5 4 267.53 13.52 2 -7 5 -4 270.59 10.33 6 7 -5 4 257.74 13.89 1 -7 -5 -4 262.71 13.54 5 -7 5 -4 268.05 10.41 5 7 5 4 265.11 13.19 6 8 5 4 163.54 9.90 6 -8 -5 -4 156.25 10.03 5 8 -5 4 162.15 10.24 2 -8 5 -4 156.18 7.21 5 -8 5 -4 156.15 7.05 6 8 -5 4 159.40 10.54 1 -9 5 -4 380.93 15.22 5 9 5 4 387.70 16.48 1 -9 5 -4 384.99 14.90 6 9 -5 4 412.15 19.20 2 9 -5 4 390.19 19.05 1 -9 5 -4 398.04 15.27 5 -9 -5 -4 409.38 18.88 5 9 5 4 390.36 17.89 6 -10 -5 -4 55.17 6.78 5 10 -5 4 47.02 6.54 2 10 5 4 54.41 6.34 6 10 -5 4 51.77 6.77 1 -10 5 -4 53.39 4.28 5 10 5 4 53.25 4.96 1 11 -5 4 340.07 17.92 2 -11 5 -4 333.06 14.11 5 11 5 4 374.95 17.08 6 11 5 4 332.96 15.30 1 11 -5 4 350.92 16.81 3 -11 -5 -4 322.06 17.15 5 11 -5 4 301.11 17.32 1 12 5 4 79.47 6.44 1 -12 -5 -4 56.95 7.26 5 -12 5 -4 62.86 5.11 5 12 -5 4 48.72 7.18 1 12 -5 4 56.25 8.09 2 12 -5 4 67.17 6.95 3 -13 5 -4 32.10 4.13 5 13 -5 4 31.03 6.18 1 -13 -5 -4 34.02 6.29 5 13 5 4 35.94 5.05 1 13 -5 4 37.14 5.64 3 -14 5 -4 41.96 4.88 5 -14 -5 -4 44.83 7.03 5 14 -5 4 39.45 6.95 1 14 -5 4 39.42 6.15 3 -15 5 -4 42.05 5.14 5 15 -5 4 52.65 6.70 3 -15 -5 -4 53.31 7.84 5 15 -5 4 42.33 7.33 1 16 -5 4 10.25 3.78 3 -16 5 -4 13.35 3.62 5 -16 -5 -4 8.29 4.01 5 16 -5 4 7.42 3.87 1 -17 5 -4 2.05 2.61 5 -17 -5 -4 -0.93 3.11 5 17 -5 4 4.23 3.76 1 -18 5 -4 20.82 4.26 5 18 -5 4 13.70 5.19 1 -18 -5 -4 9.60 5.33 5 -19 5 -4 100.67 8.82 5 19 -5 4 106.46 11.58 1 -19 -5 -4 95.54 11.14 5 -20 5 -4 4.65 3.12 5 -20 -5 -4 -1.64 4.08 5 20 -5 4 11.25 4.95 1 -21 -5 -4 18.75 5.76 5 21 -5 4 24.81 6.73 1 -21 5 -4 22.55 5.32 5 22 -5 4 8.13 5.06 1 -22 5 -4 3.92 3.64 5 -22 -5 -4 4.33 5.56 5 23 -5 4 -1.07 4.34 1 -23 5 -4 13.05 3.97 5 -24 -6 4 6.12 3.97 5 -24 6 4 4.41 4.15 5 -23 -6 4 11.04 5.60 5 -23 6 4 8.89 4.54 5 -22 -6 4 44.81 8.65 5 -21 6 4 -1.53 3.30 6 -21 -6 4 -0.36 4.06 5 -20 -6 4 38.00 7.65 5 -20 6 4 40.73 6.03 6 -19 -6 4 7.37 4.88 5 -19 6 4 13.00 3.69 6 -18 6 4 -3.00 2.48 6 -18 -6 4 0.13 3.84 5 -17 6 4 3.29 2.83 6 -17 -6 4 -1.44 3.57 5 -16 -6 4 74.41 8.80 5 16 -6 -4 93.85 10.32 2 -16 6 4 81.54 7.31 6 -15 -6 4 274.61 16.54 5 15 -6 -4 307.74 17.96 2 15 6 -4 294.56 16.48 5 -15 6 4 322.07 15.12 6 14 6 -4 3.33 4.02 5 -14 6 4 -3.38 2.80 6 14 -6 -4 5.70 4.53 2 -14 -6 4 3.78 3.98 5 -13 -6 4 91.49 8.90 5 -13 6 4 84.59 7.03 6 13 -6 -4 72.90 8.27 2 13 6 -4 91.16 8.42 5 -12 6 4 3.75 2.93 6 -12 -6 4 -2.06 2.64 5 12 6 -4 -2.88 3.06 5 12 -6 -4 1.00 3.79 2 11 -6 -4 5.30 3.63 2 11 6 -4 -0.84 3.03 5 -11 -6 4 0.63 3.15 5 -11 6 4 0.12 2.67 6 10 -6 -4 320.48 16.53 2 10 6 -4 345.05 16.57 5 -10 6 4 334.20 14.61 6 -10 -6 4 331.72 16.50 5 9 -6 -4 304.52 15.54 2 -9 6 4 331.26 14.04 6 9 6 -4 321.10 15.69 5 8 6 -4 154.98 9.42 5 -8 6 4 143.49 8.38 6 8 -6 -4 133.97 8.77 2 7 -6 -4 4116.13 141.01 5 7 6 -4 4126.56 143.36 5 -7 -6 4 4074.58 140.65 6 -7 6 4 4376.06 139.68 6 7 -6 -4 4341.66 150.16 4 -6 6 4 571.27 21.71 6 6 -6 -4 571.63 22.96 4 -6 -6 4 582.99 22.73 6 6 -6 -4 565.43 21.18 5 6 6 -4 561.12 23.03 5 -5 6 4 976.76 33.89 6 5 6 -4 902.15 35.09 5 5 -6 -4 904.34 33.54 5 -5 -6 4 977.36 34.62 6 5&L120 &!Table 1. Crystal data and structure refinement for kun14.&: &N&NIdentification code&8&5 kun14 &HEmpirical formula&9&6 C&v64.50&0H&v67&0B&v2&0ClCrF&v24&0N&v8&0O &HFormula weight&9&9 1535.33 &HTemperature&3&9&9 218(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&: =& 19.115(4) &GA&2 alpha =& 90&^o&0 &N&9&9&9&6&Ib&: =& 19.652(4) &GA&2 beta =& 100.058(5)&^o&0 &N&9&9&9&6&Ic&: =& 19.334(5) &GA&2 gamma =& 90&^o&0 &HVolume, Z&6&9&8 7151(3) &GA&^3&0, 4 &HDensity (calculated)&3&9 1.426 Mg/m&^3&0 &HAbsorption coefficient&9&1 0.307 mm&^-1&0 &HF(000)&8&9&9 3140 &HCrystal size&5&6&9 0.20 x 0.10 x 0.10 mm &H&Gq range for data collection&5 1.50 to 28.32&^o&0 &HLimiting indices&9&7 -25 &G< &Ih&: &G< 24, -25 &G< &Ik&: &G< 26, -25 &G< &Il&: &G< 24 &HReflections collected&2&9 53262 &HIndependent reflections&9 17268 (R&Vint&0 = 0.0521) &HCompleteness to &Gq = 28.32&^o&0&6 96.9 % &HAbsorption correction&9&2 SADABS &HRefinement method&6&9 Full-matrix least-squares on F&^2&0 &HData / restraints / parameters&2 17268 / 0 / 1021 &HGoodness-of-fit on F&^2&0&9&2 1.083 &HFinal R indices [I>2&Gs(I)]&8R1 = 0.0777, wR2 = 0.1832 &HR indices (all data)&7&6R1 = 0.1178, wR2 = 0.2032 &HLargest diff. peak and hole&5 0.444 and -0.545 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 kun14. 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) 2334(1) 2542(1) 385(1) 27(1) B(1) 932(2) 1895(2) 516(2) 32(1) B(2) 2694(2) 6805(2) 9519(2) 28(1) F(1) 3626(1) 5624(1) 12095(2) 81(1) F(2) 4545(1) 5962(2) 11712(1) 84(1) F(3) 4268(1) 6412(1) 12622(1) 77(1) F(4) 2750(5) 8397(4) 12333(4) 91(3) F(5) 3090(4) 8899(3) 11468(6) 100(3) F(6) 2043(4) 8574(3) 11386(4) 87(2) F(4') 3050(20) 8580(13) 12238(14) 145(14) F(5') 2760(30) 8900(15) 11298(18) 190(20) F(6') 2057(16) 8363(14) 11740(20) 180(16) F(7) 4224(1) 9005(1) 9121(2) 76(1) F(8) 3471(2) 9467(1) 9645(1) 90(1) F(9) 3499(2) 9720(1) 8580(1) 85(1) F(10) 1155(4) 7668(4) 7185(4) 109(3) F(11) 1750(6) 8489(5) 6842(6) 90(3) F(12) 961(5) 8647(6) 7509(5) 120(4) F(10') 1483(8) 7647(7) 6976(8) 59(4) F(11') 1631(17) 8706(14) 6957(17) 95(12) F(12') 934(10) 8358(16) 7444(10) 86(10) F(13) 603(1) 5646(1) 10847(1) 69(1) F(14) 340(2) 6659(1) 10600(2) 95(1) F(15) -292(1) 5850(2) 10074(1) 86(1) F(16) 486(2) 5866(1) 7478(1) 85(1) F(17) 332(1) 4911(1) 7938(1) 81(1) F(18) 1317(1) 5140(1) 7652(1) 73(1) F(19) 3712(6) 4368(5) 10035(5) 106(4) F(20) 3613(6) 4105(4) 8973(7) 95(3) F(21) 4617(3) 4276(3) 9583(4) 72(2) F(19') 3466(18) 4072(16) 9170(20) 106(13) F(20') 4536(15) 4180(13) 9324(17) 148(14) F(21') 3932(18) 4449(17) 10139(14) 93(10) F(22) 4699(4) 7043(5) 7997(5) 102(4) F(23) 5190(5) 6074(3) 7952(6) 100(3) F(24) 5473(3) 6716(5) 8828(3) 86(2) F(22') 4596(16) 6490(30) 7641(10) 194(14) F(23') 5440(13) 6190(20) 8390(20) 130(13) F(24') 5000(30) 7083(13) 8400(40) 220(20) N(1) 1482(1) 2471(1) -421(1) 31(1) N(2) 939(1) 2072(1) -256(1) 32(1) N(3) 2234(1) 1623(1) 903(1) 31(1) N(4) 1534(1) 1404(1) 801(1) 33(1) N(5) 1655(1) 2943(1) 983(1) 29(1) N(6) 1040(1) 2561(1) 948(1) 29(1) N(7) 2954(1) 2002(1) -224(1) 34(1) N(8) 3606(1) 2248(1) -293(2) 35(1) O(1) 2951(1) 3101(1) 443(1) 40(1) C(1) 435(2) 1984(2) -829(2) 37(1) C(2) 644(2) 2328(2) -1375(2) 40(1) C(3) 1291(2) 2643(2) -1116(2) 34(1) C(4) -236(2) 1600(2) -817(2) 54(1) C(5) 1682(2) 3146(2) -1498(2) 38(1) C(6) 1838(3) 3797(2) -1064(2) 66(1) C(7) 2363(3) 2850(3) -1672(3) 87(2) C(8) 1205(2) 3346(2) -2190(2) 63(1) C(9) 1511(2) 769(2) 1050(2) 39(1) C(10) 2184(2) 574(2) 1324(2) 44(1) C(11) 2634(2) 1114(2) 1231(2) 34(1) C(12) 825(2) 388(2) 1022(2) 57(1) C(13) 3426(2) 1142(2) 1500(2) 37(1) C(14) 3694(2) 1868(2) 1608(2) 57(1) C(15) 3824(2) 767(2) 984(2) 63(1) C(16) 3587(2) 765(2) 2205(2) 58(1) C(17) 615(2) 2857(2) 1344(2) 33(1) C(18) 955(2) 3426(2) 1644(2) 36(1) C(19) 1600(2) 3475(2) 1414(2) 31(1) C(20) -98(2) 2586(2) 1415(2) 43(1) C(21) 2152(2) 4038(2) 1592(2) 39(1) C(22) 2222(2) 4447(2) 938(2) 50(1) C(23) 2872(2) 3740(2) 1948(2) 50(1) C(24) 1900(2) 4521(2) 2126(2) 66(1) C(25) 2872(2) 1439(2) -630(2) 36(1) C(26) 3462(2) 1347(2) -939(2) 40(1) C(27) 3930(2) 1869(2) -717(2) 36(1) C(28) 2226(2) 1000(2) -698(2) 50(1) C(29) 4637(2) 2049(2) -901(2) 43(1) C(30) 5069(2) 2485(2) -327(2) 56(1) C(31) 5048(2) 1392(2) -1008(3) 73(1) C(32) 4503(2) 2454(2) -1592(2) 61(1) C(33) 2940(1) 6986(1) 10356(2) 28(1) C(34) 3361(2) 6549(2) 10822(2) 31(1) C(35) 3558(2) 6693(2) 11535(2) 33(1) C(36) 3346(2) 7284(2) 11819(2) 40(1) C(37) 2925(2) 7729(2) 11371(2) 36(1) C(38) 2723(2) 7579(2) 10660(2) 34(1) C(39) 3999(2) 6175(2) 11990(2) 49(1) C(40) 2702(2) 8395(2) 11646(2) 54(1) C(41) 2602(2) 7512(1) 9050(2) 29(1) C(42) 3070(2) 8060(1) 9213(2) 32(1) C(43) 3041(2) 8642(2) 8806(2) 37(1) C(44) 2531(2) 8707(2) 8203(2) 42(1) C(45) 2058(2) 8170(2) 8022(2) 40(1) C(46) 2091(2) 7596(2) 8443(2) 34(1) C(47) 3556(2) 9205(2) 9038(2) 49(1) C(48) 1506(2) 8237(2) 7378(2) 58(1) C(49) 1939(2) 6390(1) 9403(2) 28(1) C(50) 1481(2) 6379(1) 9894(2) 30(1) C(51) 828(2) 6043(2) 9762(2) 32(1) C(52) 607(2) 5712(2) 9136(2) 35(1) C(53) 1048(2) 5715(1) 8642(2) 32(1) C(54) 1703(2) 6039(1) 8776(2) 31(1) C(55) 371(2) 6056(2) 10312(2) 45(1) C(56) 798(2) 5409(2) 7933(2) 46(1) C(57) 3304(1) 6327(1) 9255(1) 28(1) C(58) 3364(2) 5633(2) 9415(2) 31(1) C(59) 3906(2) 5230(2) 9247(2) 34(1) C(60) 4408(2) 5501(2) 8888(2) 37(1) C(61) 4356(2) 6178(2) 8715(2) 36(1) C(62) 3821(2) 6585(2) 8897(2) 32(1) C(63) 3959(2) 4500(2) 9458(2) 47(1) C(64) 4909(2) 6494(2) 8350(2) 58(1) ________________________________________________________________ &E &J2 &F &W76 &!Table 3. Bond lengths [&GA] and angles [&^o&0] for kun14.&H &C _____________________________________________________________________________ &E &D Cr(1)-O(1) 1.602(2) Cr(1)-N(5) 2.041(2) Cr(1)-N(1) 2.053(2) Cr(1)-N(3) 2.091(2) Cr(1)-N(7) 2.099(3) B(1)-H(1) 1.07(3) B(1)-N(4) 1.529(4) B(1)-N(2) 1.536(4) B(1)-N(6) 1.547(4) B(2)-C(49) 1.639(4) B(2)-C(33) 1.643(4) B(2)-C(57) 1.646(4) B(2)-C(41) 1.650(4) F(1)-C(39) 1.331(4) F(2)-C(39) 1.321(4) F(3)-C(39) 1.325(4) F(4)-C(40) 1.316(8) F(5)-C(40) 1.318(8) F(6)-C(40) 1.319(8) F(4')-C(40) 1.27(2) F(5')-C(40) 1.22(3) F(6')-C(40) 1.28(3) F(7)-C(47) 1.318(5) F(8)-C(47) 1.318(5) F(9)-C(47) 1.334(4) F(10)-C(48) 1.325(7) F(11)-C(48) 1.307(11) F(12)-C(48) 1.375(10) F(10')-C(48) 1.393(14) F(11')-C(48) 1.28(3) F(12')-C(48) 1.147(17) F(13)-C(55) 1.327(4) F(14)-C(55) 1.314(4) F(15)-C(55) 1.333(4) F(16)-C(56) 1.324(4) F(17)-C(56) 1.324(4) F(18)-C(56) 1.321(4) F(19)-C(63) 1.310(10) F(20)-C(63) 1.304(10) F(21)-C(63) 1.314(6) F(19')-C(63) 1.31(3) F(20')-C(63) 1.33(2) F(21')-C(63) 1.33(3) F(22)-C(64) 1.302(7) F(23)-C(64) 1.306(7) F(24)-C(64) 1.364(7) F(22')-C(64) 1.395(19) F(23')-C(64) 1.169(18) F(24')-C(64) 1.17(2) N(1)-C(3) 1.370(4) N(1)-N(2) 1.380(3) N(2)-C(1) 1.346(4) N(3)-C(11) 1.348(4) N(3)-N(4) 1.386(3) N(4)-C(9) 1.342(4) N(5)-C(19) 1.353(4) N(5)-N(6) 1.388(3) N(6)-C(17) 1.341(4) N(7)-C(25) 1.349(4) N(7)-N(8) 1.365(3) N(8)-H(2) 0.79(3) N(8)-C(27) 1.338(4) C(1)-C(2)