ࡱ> 7 3bjbjUU "7|7|,l|rrrrrrrrVXXXXXX$ !<|Errrrr|rrr^rrVrVHVVrf Pm'>VV0V]]V  Table 1. Crystal data and structure refinement for sun08. Identification code sun08 Empirical formula C24 H40 B Co N7 O2 Formula weight 528.37 Temperature 173(2) K Wavelength 0.71073 Crystal system Monoclinic Space group P2(1)/m Unit cell dimensions a = 9.6138(2) a= 90. b = 17.0354(2) b= 99.5914(10). c = 17.4285(2) g = 90. Volume 2814.45(6) 3 Z 4 Density (calculated) 1.247 Mg/m3 Absorption coefficient 0.642 mm-1 F(000) 1124 Crystal size 0.40 x 0.10 x 0.05 mm3 Theta range for data collection 1.18 to 25.00. Index ranges -11<=h<=8, -20<=k<=20, -20<=l<=18 Reflections collected 11050 Independent reflections 4892 [R(int) = 0.0473] Completeness to theta = 25.00 95.2 % Absorption correction Empirical Max. and min. transmission 0.9686 and 0.7832 Refinement method Full-matrix least-squares on F2 Data / restraints / parameters 4892 / 0 / 361 Goodness-of-fit on F2 1.601 Final R indices [I>2sigma(I)] R1 = 0.0715, wR2 = 0.2023 R indices (all data) R1 = 0.0957, wR2 = 0.2246 Largest diff. peak and hole 0.548 and -0.660 e.-3 Table 2. Atomic coordinates ( x 104) and equivalent isotropic displacement parameters (2x 103) for sun08. U(eq) is defined as one third of the trace of the orthogonalized Uij tensor. ________________________________________________________________________________ x y z U(eq) ________________________________________________________________________________ Co(1) 8957(1) 7500 494(1) 18(1) O(1) 6928(5) 7500 649(3) 34(1) O(2) 8325(6) 7500 1711(3) 33(1) N(1) 9092(6) 7500 -658(3) 21(1) N(2) 10503(6) 7500 -758(3) 20(1) N(3) 10330(4) 6564(2) 712(2) 20(1) N(4) 11564(4) 6753(2) 449(2) 20(1) N(5) 7061(7) 7500 1402(4) 34(2) C(1) 8312(7) 7500 -1381(4) 22(1) C(2) 9225(7) 7500 -1927(4) 24(2) C(3) 10567(7) 7500 -1524(3) 18(1) C(4) 6731(7) 7500 -1509(4) 22(1) C(5) 6146(8) 7500 -2388(4) 32(2) C(6) 6197(5) 6759(3) -1152(3) 34(1) C(7) 11943(8) 7500 -1840(4) 31(2) C(8) 10513(5) 5859(3) 1046(3) 24(1) C(9) 11875(5) 5594(3) 1008(3) 28(1) C(10) 12510(5) 6166(3) 635(3) 27(1) C(11) 9379(5) 5417(3) 1380(3) 28(1) C(12) 9718(7) 4531(3) 1395(4) 44(2) C(13) 7929(5) 5541(3) 883(3) 35(1) C(14) 9359(6) 5691(3) 2216(3) 39(1) C(15) 13953(6) 6186(3) 433(4) 44(2) B(1) 11709(8) 7500 -40(4) 19(2) Co(1') 5879(1) 2500 4670(1) 24(1) O(1') 7994(7) 2500 4932(4) 65(2) O(2') 7309(9) 2500 3745(4) 60(2) N(3') 4636(4) 3423(2) 4194(2) 24(1) N(4') 3236(4) 3248(2) 4214(2) 20(1) N(1') 5001(6) 2500 5658(3) 25(1) N(2') 3551(6) 2500 5482(3) 23(1) N(5') 8365(9) 2500 4296(7) 66(3) C(1') 5341(7) 2500 6441(4) 24(2) C(2') 4103(8) 2500 6768(4) 31(2) C(3') 2981(7) 2500 6138(4) 27(2) C(4') 6840(8) 2500 6868(4) 35(2) C(5') 6857(12) 2500 7744(5) 82(4) C(6') 7626(6) 3219(3) 6634(4) 54(2) C(7') 1439(9) 2500 6149(5) 51(2) C(8') 4660(5) 4134(3) 3865(3) 31(1) C(9') 3278(6) 4404(3) 3658(3) 35(1) C(10') 2411(5) 3835(3) 3896(3) 27(1) C(11') 6009(6) 4549(3) 3744(4) 42(1) C(12') 5707(8) 5413(4) 3606(6) 88(3) C(13') 7149(6) 4468(4) 4477(4) 53(2) C(14') 6530(7) 4202(4) 3044(4) 58(2) C(15') 847(5) 3855(3) 3841(3) 39(1) B(1') 2805(8) 2500 4629(4) 21(2) ________________________________________________________________________________ Table 3. Bond lengths [] and angles [] for sun08. _____________________________________________________ Co(1)-O(1) 2.013(5) Co(1)-N(1) 2.034(5) Co(1)-N(3)#1 2.064(4) Co(1)-N(3) 2.064(4) Co(1)-O(2) 2.300(5) O(1)-N(5) 1.297(8) O(2)-N(5) 1.245(8) N(1)-C(1) 1.354(8) N(1)-N(2) 1.397(7) N(2)-C(3) 1.346(8) N(2)-B(1) 1.558(9) N(3)-C(8) 1.334(6) N(3)-N(4) 1.379(5) N(4)-C(10) 1.354(6) N(4)-B(1) 1.550(5) C(1)-C(2) 1.398(9) C(1)-C(4) 1.499(9) C(2)-C(3) 1.363(9) C(3)-C(7) 1.515(9) C(4)-C(6)#1 1.534(6) C(4)-C(6) 1.534(6) C(4)-C(5) 1.541(9) C(8)-C(9) 1.397(7) C(8)-C(11) 1.519(7) C(9)-C(10) 1.371(7) C(10)-C(15) 1.487(7) C(11)-C(13) 1.528(7) C(11)-C(14) 1.533(7) C(11)-C(12) 1.543(7) B(1)-N(4)#1 1.550(5) Co(1')-O(1') 2.009(6) Co(1')-N(1') 2.040(6) Co(1')-N(3')#2 2.063(4) Co(1')-N(3') 2.063(4) Co(1')-O(2') 2.287(7) O(1')-N(5') 1.220(12) O(2')-N(5') 1.277(11) N(3')-C(8') 1.343(6) N(3')-N(4') 1.384(5) N(4')-C(10') 1.339(6) N(4')-B(1') 1.556(6) N(1')-C(1') 1.350(9) N(1')-N(2') 1.377(7) N(2')-C(3') 1.348(9) N(2')-B(1') 1.539(9) C(1')-C(2') 1.402(10) C(1')-C(4') 1.508(10) C(2')-C(3') 1.404(10) C(3')-C(7') 1.486(10) C(4')-C(5') 1.525(12) C(4')-C(6')#2 1.530(8) C(4')-C(6') 1.530(8) C(8')-C(9') 1.395(7) C(8')-C(11') 1.522(7) C(9')-C(10') 1.385(7) C(10')-C(15') 1.491(7) C(11')-C(12') 1.511(9) C(11')-C(14') 1.514(8) C(11')-C(13') 1.545(9) B(1')-N(4')#2 1.556(6) O(1)-Co(1)-N(1) 110.8(2) O(1)-Co(1)-N(3)#1 125.41(11) N(1)-Co(1)-N(3)#1 92.16(14) O(1)-Co(1)-N(3) 125.41(11) N(1)-Co(1)-N(3) 92.16(14) N(3)#1-Co(1)-N(3) 101.1(2) O(1)-Co(1)-O(2) 57.7(2) N(1)-Co(1)-O(2) 168.5(2) N(3)#1-Co(1)-O(2) 95.12(14) N(3)-Co(1)-O(2) 95.12(14) N(5)-O(1)-Co(1) 101.6(4) N(5)-O(2)-Co(1) 89.4(4) C(1)-N(1)-N(2) 106.4(5) C(1)-N(1)-Co(1) 143.3(5) N(2)-N(1)-Co(1) 110.3(4) C(3)-N(2)-N(1) 109.2(5) C(3)-N(2)-B(1) 130.3(5) N(1)-N(2)-B(1) 120.5(5) C(8)-N(3)-N(4) 107.3(4) C(8)-N(3)-Co(1) 144.1(3) N(4)-N(3)-Co(1) 108.5(3) C(10)-N(4)-N(3) 109.2(4) C(10)-N(4)-B(1) 128.2(4) N(3)-N(4)-B(1) 122.4(4) O(2)-N(5)-O(1) 111.2(6) N(1)-C(1)-C(2) 108.7(6) N(1)-C(1)-C(4) 121.9(6) C(2)-C(1)-C(4) 129.3(6) C(3)-C(2)-C(1) 107.2(6) N(2)-C(3)-C(2) 108.4(6) N(2)-C(3)-C(7) 123.1(6) C(2)-C(3)-C(7) 128.5(6) C(1)-C(4)-C(6)#1 109.8(4) C(1)-C(4)-C(6) 109.8(4) C(6)#1-C(4)-C(6) 110.9(6) C(1)-C(4)-C(5) 110.0(6) C(6)#1-C(4)-C(5) 108.2(4) C(6)-C(4)-C(5) 108.2(4) N(3)-C(8)-C(9) 109.1(4) N(3)-C(8)-C(11) 124.3(4) C(9)-C(8)-C(11) 126.6(4) C(10)-C(9)-C(8) 106.7(4) N(4)-C(10)-C(9) 107.7(4) N(4)-C(10)-C(15) 122.9(4) C(9)-C(10)-C(15) 129.4(4) C(8)-C(11)-C(13) 111.0(4) C(8)-C(11)-C(14) 109.7(4) C(13)-C(11)-C(14) 110.0(4) C(8)-C(11)-C(12) 109.2(4) C(13)-C(11)-C(12) 108.4(4) C(14)-C(11)-C(12) 108.5(4) N(4)-B(1)-N(4)#1 110.3(5) N(4)-B(1)-N(2) 108.6(4) N(4)#1-B(1)-N(2) 108.6(4) O(1')-Co(1')-N(1') 110.7(3) O(1')-Co(1')-N(3')#2 126.01(13) N(1')-Co(1')-N(3')#2 92.67(15) O(1')-Co(1')-N(3') 126.01(13) N(1')-Co(1')-N(3') 92.67(15) N(3')#2-Co(1')-N(3') 99.3(2) O(1')-Co(1')-O(2') 57.0(3) N(1')-Co(1')-O(2') 167.7(3) N(3')#2-Co(1')-O(2') 95.29(17) N(3')-Co(1')-O(2') 95.29(17) N(5')-O(1')-Co(1') 103.4(6) N(5')-O(2')-Co(1') 88.0(6) C(8')-N(3')-N(4') 106.9(4) C(8')-N(3')-Co(1') 144.1(3) N(4')-N(3')-Co(1') 109.0(3) C(10')-N(4')-N(3') 109.9(4) C(10')-N(4')-B(1') 128.3(4) N(3')-N(4')-B(1') 121.6(4) C(1')-N(1')-N(2') 106.9(6) C(1')-N(1')-Co(1') 142.1(5) N(2')-N(1')-Co(1') 111.0(4) C(3')-N(2')-N(1') 110.5(5) C(3')-N(2')-B(1') 129.0(6) N(1')-N(2')-B(1') 120.5(5) O(1')-N(5')-O(2') 111.6(8) N(1')-C(1')-C(2') 109.4(6) N(1')-C(1')-C(4') 123.3(6) C(2')-C(1')-C(4') 127.3(6) C(1')-C(2')-C(3') 106.1(6) N(2')-C(3')-C(2') 107.1(6) N(2')-C(3')-C(7') 123.9(7) C(2')-C(3')-C(7') 128.9(7) C(1')-C(4')-C(5') 110.1(7) C(1')-C(4')-C(6')#2 110.0(4) C(5')-C(4')-C(6')#2 110.1(5) C(1')-C(4')-C(6') 110.0(4) C(5')-C(4')-C(6') 110.1(5) C(6')#2-C(4')-C(6') 106.4(7) N(3')-C(8')-C(9') 108.9(4) N(3')-C(8')-C(11') 123.6(5) C(9')-C(8')-C(11') 127.5(5) C(10')-C(9')-C(8') 106.7(5) N(4')-C(10')-C(9') 107.6(4) N(4')-C(10')-C(15') 124.4(4) C(9')-C(10')-C(15') 128.0(5) C(12')-C(11')-C(14') 109.4(6) C(12')-C(11')-C(8') 109.2(5) C(14')-C(11')-C(8') 109.6(5) C(12')-C(11')-C(13') 108.0(6) C(14')-C(11')-C(13') 110.3(5) C(8')-C(11')-C(13') 110.3(5) N(2')-B(1')-N(4')#2 109.4(4) N(2')-B(1')-N(4') 109.4(4) N(4')#2-B(1')-N(4') 110.0(5) _____________________________________________________________ Symmetry transformations used to generate equivalent atoms: #1 x,-y+3/2,z #2 x,-y+1/2,z Table 4. Anisotropic displacement parameters (2x 103) for sun08. The anisotropic displacement factor exponent takes the form: -2p2[ h2 a*2U11 + ... + 2 h k a* b* U12 ] ______________________________________________________________________________ U11 U22 U33 U23 U13 U12 ______________________________________________________________________________ Co(1) 18(1) 24(1) 14(1) 0 6(1) 0 O(1) 24(3) 54(3) 25(3) 0 9(2) 0 O(2) 49(3) 29(3) 23(3) 0 9(2) 0 N(1) 23(3) 23(3) 20(3) 0 8(2) 0 N(2) 19(3) 21(3) 21(3) 0 6(2) 0 N(3) 21(2) 23(2) 17(2) 1(2) 8(2) 0(2) N(4) 21(2) 21(2) 20(2) 1(2) 8(2) -1(2) N(5) 40(4) 39(4) 27(4) 0 19(3) 0 C(1) 34(4) 21(3) 13(3) 0 8(3) 0 C(2) 35(4) 31(4) 9(3) 0 9(3) 0 C(3) 32(4) 15(3) 11(3) 0 14(3) 0 C(4) 26(4) 23(3) 18(3) 0 4(3) 0 C(5) 35(4) 47(4) 13(3) 0 -3(3) 0 C(6) 25(3) 48(3) 29(3) 6(2) 3(2) -10(2) C(7) 28(4) 42(4) 25(4) 0 13(3) 0 C(8) 28(3) 21(2) 23(3) -5(2) 2(2) -1(2) C(9) 29(3) 19(2) 37(3) 8(2) 7(2) 4(2) C(10) 23(3) 28(3) 29(3) 0(2) 1(2) 6(2) C(11) 27(3) 21(2) 35(3) 5(2) 5(2) -3(2) C(12) 51(4) 25(3) 60(4) 8(3) 21(3) -4(2) C(13) 35(3) 36(3) 36(3) 0(2) 13(2) -12(2) C(14) 47(3) 39(3) 31(3) 11(2) 8(3) -12(3) C(15) 30(3) 40(3) 65(4) 9(3) 18(3) 17(2) B(1) 20(4) 22(4) 16(4) 0 11(3) 0 Co(1') 17(1) 36(1) 19(1) 0 6(1) 0 O(1') 36(4) 110(6) 54(5) 0 17(3) 0 O(2') 83(5) 46(4) 60(5) 0 38(4) 0 N(3') 18(2) 34(2) 23(2) 0(2) 11(2) -1(2) N(4') 19(2) 26(2) 16(2) 0(2) 6(2) 3(2) N(1') 19(3) 33(3) 21(3) 0 2(2) 0 N(2') 16(3) 34(3) 19(3) 0 9(2) 0 N(5') 39(5) 38(4) 120(9) 0 12(5) 0 C(1') 27(4) 22(3) 22(4) 0 0(3) 0 C(2') 38(4) 36(4) 19(4) 0 9(3) 0 C(3') 29(4) 26(4) 26(4) 0 12(3) 0 C(4') 33(4) 47(5) 24(4) 0 -2(3) 0 C(5') 61(7) 153(12) 26(5) 0 -12(5) 0 C(6') 40(4) 41(4) 74(5) -2(3) -6(3) -2(3) C(7') 37(5) 81(7) 39(5) 0 21(4) 0 C(8') 34(3) 30(3) 33(3) -2(2) 16(2) -5(2) C(9') 37(3) 31(3) 41(3) 5(2) 17(2) 7(2) C(10') 32(3) 28(3) 23(3) -1(2) 8(2) 3(2) C(11') 35(3) 31(3) 65(4) 3(3) 26(3) -4(2) C(12') 51(5) 44(4) 177(10) 21(5) 37(5) -11(3) C(13') 42(4) 58(4) 63(4) -17(3) 21(3) -16(3) C(14') 56(4) 73(5) 51(4) -6(3) 26(3) -24(3) C(15') 29(3) 39(3) 49(4) 12(3) 9(3) 10(2) B(1') 14(4) 31(4) 18(4) 0 4(3) 0 ______________________________________________________________________________ Table 5. Hydrogen coordinates ( x 104) and isotropic displacement parameters (2x 10 3) for sun08. ________________________________________________________________________________ x y z U(eq) ________________________________________________________________________________ H(2A) 8958 7500 -2477 29 H(5A) 6469 7960 -2623 48 H(5C) 5134 7500 -2465 48 H(6A) 6559 6747 -592 51 H(6B) 6528 6293 -1399 51 H(6C) 5164 6762 -1237 51 H(7A) 12718 7500 -1414 46 H(7B) 11992 7040 -2152 46 H(9A) 12282 5110 1203 34 H(12A) 9737 4347 864 66 H(12B) 8991 4243 1613 66 H(12C) 10640 4440 1718 66 H(13A) 7694 6101 871 52 H(13B) 7219 5246 1108 52 H(13C) 7946 5355 353 52 H(14A) 9138 6252 2216 58 H(14B) 10286 5599 2533 58 H(14C) 8641 5396 2434 58 H(15A) 14093 6682 173 66 H(15B) 14065 5747 84 66 H(15C) 14652 6140 909 66 H(2'A) 4036 2500 7305 37 H(5'A) 7824 2500 7996 123 H(5'B) 6393 2960 7895 123 H(6'A) 7588 3221 6068 80 H(6'B) 8613 3199 6892 80 H(6'C) 7182 3697 6791 80 H(7'A) 941 2500 5624 76 H(7'B) 1189 2040 6414 76 H(9'A) 2988 4884 3404 42 H(12D) 4993 5479 3139 133 H(12E) 6575 5684 3534 133 H(12F) 5356 5636 4056 133 H(13D) 8014 4733 4389 79 H(13E) 7347 3911 4585 79 H(13F) 6810 4709 4922 79 H(14D) 5801 4262 2582 87 H(14E) 6737 3644 3136 87 H(14F) 7388 4476 2961 87 H(15D) 528 3368 4057 58 H(15E) 405 3904 3295 58 H(15F) 580 4304 4136 58 H(1) 12760(60) 7500 -160(30) 4(14) H(1') 1710(60) 2500 4640(30) 2(13) ________________________________________________________________________________ sz8OQKñF|/i2 c+ZJ5czX+Fgj6X–v;jf 2rKF5~hc k,䃍弥3 l..88\9~ΨOU!8n1FI>(;9yM#ci(=OoWvl ~g27,7&|(ͻgPg/͟%ϙǸ4c73VtV*ٷF]}eg*&ϏcEl2γsv1#ݚ0Ր{[A͕Avm7k ύ ^NO+AGX:g.I;K+3e.x~ g.D_</d,1-}; pzzgq6Sqa:?ʴ# nFhMGrx-&8 _ ؽXs'a8s%ۈK<;+;{a5`!ˬUfEV5 ZnSklƘs_]mt.ѦyH:]kJ{jui[mBfѲR[HEu𳶀.fi:D@;jh m,ͥ6&$KKZh-|Vħh|эף qGZ E l<Ѓ{c"!ުjY{-grνPת3[RkY&-ˮa95^Dp.3k;hZmh(PIA?I *NGOn{)c}Q[>H>4I ޛT=H)ޝ0, 6&2!|.5߆'`^Zi) 0s k6-8>#`w>0;`{_|;97#|גm ` 6ld d5 b΁؋ *ȵr&bixKq2ь? 6lr[$4ѝ8϶0ƗX`<b̈́Xs \5b̓Xs!5@ c^(8d^ LUܤg t+[' ]Qkڤo~[\}5]_n 0`l[O+m1ZCv3 9@Swjx'z=;/xKk[wDbN?䠕,ې$L` v#onՅmu&Z b_3"V=kUfUv[V 눕 75?TAfַZ 㟃֯`Zk];ssus9&D{pG'^6_ jUZ;Mվb0 `43*sM@oN0 f@kĚ B9k6Ě~!xu=&KOρd9Cꪷ:K 87e,lT9`(-WKKHq97oC|>Ar8T (,#C̤樂:70 sUNkEpG'B%L6UƆiSXm25a`E&$e9fjg""[JiO 055i!>SAF ';]+o~Y3ƚk4)R\0`/.o^;ϲ\nez_US|VjN Ma\*VljexĽF~f7g8~,?'g|rZ>d\GMu97Fv7 NK0 nmw݅x!-/Ļ.}o-jC~#7fxE@o۹ aArGBmP+im0gw5R?F{4Ě2Ƌ`n`f n7d{n m1CEߡ|h4w1.Af!m{>OoMO#{Y[F/:PBWԮ6GgԆ u`\JVlmɍށyP)UEQm\ 5Q\5 Q -O `;|{f'rx*7x=0{a%;uu/qcw`.|+'uq!.*䜸a0'敯9 J򠏁O[at;Rr!e`̼s:._OwFFY7ȼNf\`c<ކl/ZȺ篱&pKC32${_$X cy%[ kY@2KCm<!KDW~3|]ir߬_r-UV\w8~&覢oIϩG 7MZdyѪk+k}l^ .44dyQ:)N⸪GT8~U,jU!DJ4K.“.ERUb#Ƹ8P$ŠQ4'Ѷa'=}$vnEOmS\UYeTVy)R8۽LWw*;=תnSUUUiU̽*dͭJgN_QmE_j嫈o:+QMW Q>F|m=^vm8]i>>mj7dJ9׽w7cܱlv;jhnT/X\7$3Gyg,r`s *epu40|Z̯TļkѼs<̈*2OOf0O9۷N\#C(33JݨC**\uo;>ynxMu(C[|@Ao?gաiDی'"d6Ȍ:fU&<hzأm׷A=MzѼOroPTkoct{dԿGq%p y;Yg"2jzuh6m!d72NMdzbz\6,4+.w J's +Ŭlfn`vA.dv^{tM^2½Io2Wu!{F`Hи/wqIgA 1:zh*HBbDMW@o'Rx֐QCVd2c' @=9DBqH=p3/71hIxu/uNӨ&i?_d$ڙ\3zyŜ+bۥ1vq̇`-rfb^&ڗ vUySv;vG`-rfb${柨/$=?TR Z??lWJ 4m"2}U*x{W5]}Fʟ z&\2 hF Y13M:E&\_CnԹ{nXVSrnd&H LoYgͷoݸ S]O=~lty >bWDd<-++v  C RA:J:\theopold\sun08\sun08b.hgl2V5rD >%VL`!V5rD >%P|CN'pVxT|F%9,KZ>L 37 4IMC SC 3cÜp7+]M3Xd1bLLtE?1b ɒ햔@햜W*bkuFx ߿'cd7K닉dV`%HJ|bg2 #K##'H2FJѮm-mLVDkc2I4/Ґp! /pUA5a-0 J&tC ?^ %qDŽܸyBZSK$ 9iwsv3'V /^k&QNE4gb%a=n7L8&\E oC>F%r#Jɞh̏%YIhnR*Z%b^)Iqxi) uOErLLČ"R$Hk8K<~>,y_< Ʊ?`)8S!ׂiGEx9SD+`KFsLx@4 Q߈21J!/'pӄ|/ i ,sB^&K &O4j@qBxz.Dgq?}GĺtV `^+F;^Yolٞ-6{ۜZXs5+gf,y6߰urjÙYOe+Lf)wk hMg/QՏ]VjZ86e~ ,b⬺و;s\ rZ.Z+Z- .:ZZX ,+d]e;LPgvLW2$|TPP1fI,Cf%cUnչ3a6sAB"meGM_4fyl+g`@MK8y߂#{{aFP>PPVѪXE9++ec+{)d]zoIK#k4u? u u_k5csl4{3yo"1(_g\>ߺ{O5W voI}W_''I@ƿpoͰH>f.%6n~lvfKh>"##uóHT? 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"78:4.w2 '1.%9.0 2 $%+?.62 41/717u! #"<57.y5 #2.,2.x9 3 17%:#22 17.=;95.5 "28+6.|6 55,,.9-82 30:%!>s* &6.(1.w8 %2. 4.v2 6<&$(>/92 2$/68=r. !+<37.w8 ,98 2.4 7'"%,:#42 9$;60?y& -#0.>6.w8 *8.+9.w2 810"%:+52 25#83>v' -&1<19.y6 1%9.68.{9 9 % .:!02 29?"$=s  - 1.10.x1 -1#7<+0.v6 102$-+=,12 22?=06t. - 5?48.v2 -1"3.30.w3 -11 .'.: 42 397=18w! ?.{8 -*6? 8.~5 -91'#(8)62 21:016x! #5;31.|8 -#87)0.{1 -)!-"-9"72 4$9807t$ &3=0=.y8 -$1.!4.6 -712 $=#02 110.44?w" $%64>.v0 -!5.'?.y0 -6 3!,<&52 49.509x& !#;<<.z7 -!9.%?.9 -5-+(+9#22 256!%:s, - 2.1<.TITL sun04 in P2(1)/n CELL 0.71073 9.3288 30.2902 9.5453 90.000 101.586 90.000 ZERR 4.00 0.0001 0.0004 0.0002 0.000 0.000 0.000 LATT 1 SYMM 0.5-X, 0.5+Y, 0.5-Z SFAC C H B N O CO UNIT 96 156 4 24 4 4 TEMP -100 L.S. 4 BOND FMAP 2 PLAN 20 OMIT 0 2 0 OMIT -3 15 4 OMIT -1 13 9 OMIT 1 4 0 ACTA SIZE 0.4 0.15 0.15 WGHT 0.100000 FVAR 0.33816 CO1 6 0.532485 0.139104 0.035496 11.00000 0.03314 0.04132 = 0.02388 -0.00457 0.00529 -0.00136 B1 3 0.564249 0.111252 -0.264003 11.00000 0.03709 0.03496 = 0.02721 -0.00584 0.01017 -0.00228 AFIX 13 H0A 2 0.574976 0.102237 -0.362154 11.00000 -1.20000 AFIX 0 O1'' 5 0.394818 0.147315 0.155227 10.44000 0.04497 0.08022 = 0.02920 -0.01119 0.01346 0.00381 O1' 5 0.576109 0.119631 0.229541 10.37000 0.09683 0.04776 = 0.02306 -0.00991 0.01596 0.02263 O1 5 0.588462 0.185125 0.176226 10.19000 0.04835 0.04464 = 0.02940 -0.00412 0.01538 0.00778 N1 4 0.628934 0.176124 -0.095328 11.00000 0.03448 0.03090 = 0.03270 -0.00329 0.00612 0.00016 N2 4 0.629884 0.158220 -0.228431 11.00000 0.03908 0.03785 = 0.02970 -0.00300 0.01261 -0.00047 N11 4 0.641318 0.084122 -0.008834 11.00000 0.03207 0.03274 = 0.02832 -0.00494 0.00541 -0.00192 N12 4 0.645525 0.077724 -0.150757 11.00000 0.03915 0.03446 = 0.02432 0.00133 0.00328 -0.00108 N21 4 0.364405 0.125139 -0.127872 11.00000 0.02871 0.04096 = 0.02909 -0.00396 0.00487 -0.00206 N22 4 0.400395 0.112626 -0.255098 11.00000 0.03764 0.03438 = 0.02667 -0.00084 0.00512 -0.00345 C1 1 0.692655 0.187031 -0.305423 11.00000 0.03470 0.04148 = 0.03550 0.00167 0.00783 -0.00070 C2 1 0.733791 0.223450 -0.223860 11.00000 0.03495 0.03463 = 0.03970 0.00774 -0.00064 -0.00834 AFIX 43 H2A 2 0.781185 0.249017 -0.250113 11.00000 -1.20000 AFIX 0 C3 1 0.692219 0.215563 -0.094211 11.00000 0.03077 0.02832 = 0.03994 -0.00228 0.00192 0.00032 C4 1 0.711484 0.176925 -0.456128 11.00000 0.05867 0.05142 = 0.03807 0.00908 0.02117 -0.00633 AFIX 33 H4A 2 0.670609 0.147720 -0.484651 11.00000 -1.50000 H4B 2 0.815813 0.177235 -0.459373 11.00000 -1.50000 H4C 2 0.660209 0.199284 -0.521841 11.00000 -1.50000 AFIX 0 C5 1 0.704064 0.245517 0.035659 11.00000 0.03894 0.04079 = 0.05107 -0.01690 -0.00621 -0.00059 PART 1 C6 1 0.832961 0.275913 0.061000 10.50000 0.05467 C7 1 0.562753 0.276711 0.006987 10.50000 0.04943 C8 1 0.706786 0.215510 0.179521 10.50000 0.05993 PART 2 C6' 1 0.824323 0.283352 0.008286 10.50000 0.06037 C7' 1 0.553121 0.263620 0.049019 10.50000 0.05640 C8' 1 0.778289 0.220203 0.172133 10.50000 0.05613 PART 0 C11 1 0.720805 0.040211 -0.162383 11.00000 0.05090 0.03720 = 0.04485 -0.00735 0.01451 0.00059 C12 1 0.765977 0.023058 -0.028752 11.00000 0.06276 0.03421 = 0.03922 0.00057 0.01161 0.00719 AFIX 43 H12A 2 0.822321 -0.002936 -0.003877 11.00000 -1.20000 AFIX 0 C13 1 0.712682 0.051422 0.064108 11.00000 0.03810 0.03061 = 0.03655 0.00010 0.00673 -0.00217 C14 1 0.749544 0.023962 -0.304271 11.00000 0.09605 0.05020 = 0.04999 -0.00639 0.02846 0.02318 AFIX 33 H14A 2 0.701614 0.043678 -0.380915 11.00000 -1.50000 H14B 2 0.710429 -0.005977 -0.322537 11.00000 -1.50000 H14C 2 0.855184 0.023672 -0.301161 11.00000 -1.50000 AFIX 0 C15 1 0.726606 0.048200 0.224796 11.00000 0.04360 0.04059 = 0.03365 0.00579 0.00701 0.00047 PART 1 C16 1 0.843009 0.080961 0.294993 10.50000 0.06809 0.08837 = 0.04202 -0.01304 0.00048 -0.02729 PART 2 C16' 1 0.864111 0.018142 0.291146 10.50000 0.06597 0.05367 = 0.04496 0.00663 -0.01532 0.02393 PART 1 C17 1 0.746153 -0.000325 0.271038 10.50000 0.22854 0.06355 = 0.04063 0.02387 0.00493 -0.03082 PART 2 C17' 1 0.586616 0.025512 0.253577 10.50000 0.04817 0.13898 = 0.03369 0.01367 0.00751 -0.02823 PART 1 C18 1 0.579351 0.066224 0.271131 10.50000 0.05188 0.11332 = 0.04511 -0.00346 0.02111 0.00235 PART 2 C18' 1 0.745089 0.094590 0.296783 10.50000 0.14804 0.05859 = 0.03927 -0.01622 0.02551 0.02266 PART 0 C21 1 0.277145 0.105028 -0.353806 11.00000 0.04510 0.03624 = 0.03267 0.00299 -0.00382 -0.00737 C22 1 0.159653 0.112565 -0.287535 11.00000 0.03695 0.04610 = 0.04135 -0.00032 -0.00789 -0.00943 AFIX 43 H22A 2 0.058756 0.109724 -0.329533 11.00000 -1.20000 AFIX 0 C23 1 0.219418 0.125216 -0.146182 11.00000 0.02766 0.03478 = 0.04199 0.00456 0.00493 -0.00110 C24 1 0.277859 0.090918 -0.503385 11.00000 0.07756 0.06512 = 0.03245 -0.01105 -0.00017 -0.01541 AFIX 33 H24A 2 0.379089 0.088554 -0.516551 11.00000 -1.50000 H24B 2 0.225416 0.112766 -0.570364 11.00000 -1.50000 H24C 2 0.229540 0.062163 -0.521512 11.00000 -1.50000 AFIX 0 C25 1 0.145734 0.139248 -0.025458 11.00000 0.03446 0.05444 = 0.04420 0.00877 0.00777 0.00648 PART 1 C26 1 -0.001827 0.120396 -0.033819 10.50000 0.06089 C27 1 0.135235 0.192603 -0.033446 10.50000 0.03509 C28 1 0.244214 0.127051 0.120084 10.50000 0.03936 PART 2 C26' 1 -0.022755 0.129531 -0.086653 10.50000 0.07452 C27' 1 0.174236 0.187167 0.013005 10.50000 0.09388 C28' 1 0.190642 0.103688 0.100274 10.50000 0.07885 PART 0 HKLF 4 REM sun04 in P2(1)/n REM R1 = 0.0850 for 4178 Fo > 4sig(Fo) and 0.1201 for all 5927 data REM 337 parameters refined using 0 restraints END WGHT 0.1394 6.6426 REM Highest difference peak 0.706, deepest hole -0.642, 1-sigma level 0.116 Q1 1 -0.0182 0.1404 -0.0280 11.00000 0.05 0.71 Q2 1 0.1413 0.0894 0.0608 11.00000 0.05 0.67 Q3 1 0.5247 0.1378 0.1216 11.00000 0.05 0.62 Q4 1 0.5473 0.2407 0.0903 11.00000 0.05 0.62 Q5 1 0.5528 0.2883 -0.0806 11.00000 0.05 0.61 Q6 1 0.8358 0.2440 0.1392 11.00000 0.05 0.58 Q7 1 0.7411 0.1993 -0.5000 11.00000 0.05 0.56 Q8 1 0.0019 0.0967 -0.0583 11.00000 0.05 0.54 Q9 1 -0.0104 0.1036 -0.0856 11.00000 0.05 0.54 Q10 1 0.5404 0.1414 -0.0512 11.00000 0.05 0.52 Q11 1 0.8311 0.3028 0.1099 11.00000 0.05 0.50 Q12 1 0.6031 0.1694 -0.5170 11.00000 0.05 0.49 Q13 1 0.3422 0.0597 -0.4847 11.00000 0.05 0.49 Q14 1 0.2303 0.2072 -0.0142 11.00000 0.05 0.48 Q15 1 0.5717 0.2937 0.1253 11.00000 0.05 0.48 Q16 1 0.2275 0.1718 0.0756 11.00000 0.05 0.47 Q17 1 0.1953 0.1207 0.1154 11.00000 0.05 0.46 Q18 1 0.5960 0.2298 0.1407 11.00000 0.05 0.46 Q19 1 0.8536 -0.0068 0.2356 11.00000 0.05 0.44 Q20 1 0.8143 0.1928 0.1801 11.00000 0.05 0.43 2 0.49175 1.00000 0.15281 0.00000 0.00000 C11 0.18573 0.18707 0.18733 1.00000 0.04238 0.03687 0.03402 0.00379 0.00856 -0.00270 0.03763 0.00599 0.00034 0.00010 0.00037 0.00000 0.00162 0.00152 0.00197 0.00133 0.00137 0.00130 0.00072 C12 0.22745 0.22385 0.26883 1.00000 0.04669 0.03243 0.04760 0.00488 0.00406 -0.00469 0.04299 0.00619 0.00036 0.00010 0.00040 0.00000 0.00176 0.00151 0.00229 0.00144 0.00158 0.00131 0.00081 H12A 0.27505 0.24901 0.24155 1.00000 0.05158 0.00000 0.00000 C13 0.18658 0.21710 0.39866 1.00000 0.03654 0.03067 0.03508 -0.00401 0.00156 0.00389 0.03487 0.00554 0.00032 0.00009 0.00036 0.00000 0.00149 0.00138 0.00190 0.00127 0.00131 0.00116 0.00070 C14 0.20457 0.17627 0.03959 1.00000 0.06748 0.06063 0.03827 0.00601 0.02097 -0.01027 0.05402 0.00746 0.00044 0.00013 0.00042 0.00000 0.00237 0.00224 0.00236 0.00175 0.00187 0.00182 0.00096 H14A 0.16263 0.14730 0.01206 1.00000 0.08102 0.00000 0.00000 H14B 0.30781 0.17591 0.03695 1.00000 0.08102 0.00000 0.00000 H14C 0.15559 0.19853 -0.02697 1.00000 0.08102 0.00000 0.00000 C15 0.20088 0.24752 0.52734 1.00000 0.05454 0.04292 0.05155 -0.01762 -0.00446 0.00618 0.05176 0.00647 0.00040 0.00011 0.00045 0.00000 0.00200 0.00179 0.00252 0.00168 0.00176 0.00153 0.00098 C16_a 0.31672 0.28094 0.53104 0.50000 0.03247 0.09157 0.22888 -0.10713 0.00227 -0.01232 0.12095 0.03429 0.00137 0.00082 0.00355 0.00000 0.00492 0.01211 0.02926 0.01529 0.00783 0.00582 0.01145 H16A_a 0.37890 0.28143 0.62615 0.50000 0.18143 0.00000 0.00000 H16B_a 0.27288 0.30999 0.50923 0.50000 0.18143 0.00000 0.00000 H16C_a 0.37468 0.27341 0.46018 0.50000 0.18143 0.00000 0.00000 C17_a 0.21406 0.21793 0.66828 0.50000 0.19964 0.06248 0.03487 -0.00647 -0.00839 -0.00525 0.10341 0.02641 0.00202 0.00045 0.00153 0.00000 0.01861 0.00658 0.00626 0.00480 0.01080 0.01014 0.00608 H17A_a 0.13120 0.19792 0.65753 0.50000 0.15512 0.00000 0.00000 H17B_a 0.21533 0.23703 0.75097 0.50000 0.15512 0.00000 0.00000 H17C_a 0.30370 0.20079 0.68236 0.50000 0.15512 0.00000 0.00000 C18_a 0.05974 0.27066 0.52688 0.50000 0.04129 0.04279 0.06597 -0.01893 -0.00644 0.00537 0.05240 0.02106 0.00125 0.00031 0.00146 0.00000 0.00600 0.00403 0.00821 0.00474 0.00506 0.00357 0.00320 H18A_a -0.01084 0.24954 0.54944 0.50000 0.07860 0.00000 0.00000 H18B_a 0.02337 0.28336 0.43244 0.50000 0.07860 0.00000 0.00000 H18C_a 0.07483 0.29413 0.59844 0.50000 0.07860 0.00000 0.00000 C16'_b 0.30360 0.28530 0.49225 0.50000 0.20799 0.11601 0.14210 -0.09590 0.04427 -0.07947 0.15408 0.04478 0.00280 0.00104 0.00405 0.00000 0.02383 0.01732 0.01814 0.01414 0.01690 0.01580 0.01192 H16D_b 0.26299 0.29787 0.39854 0.50000 0.23112 0.00000 0.00000 H16E_b 0.39952 0.27310 0.49144 0.50000 0.23112 0.00000 0.00000 H16F_b 0.31191 0.30834 0.56501 0.50000 0.23112 0.00000 0.00000 C17'_b 0.29336 0.22879 0.65249 0.50000 0.07109 0.07380 0.05685 -0.03146 -0.01572 0.02176 0.07120 0.02085 0.00119 0.00041 0.00153 0.00000 0.00646 0.00825 0.00756 0.00638 0.00573 0.00539 0.00400 H17D_b 0.24286 0.20446 0.68867 0.50000 0.10681 0.00000 0.00000 H17E_b 0.31721 0.25144 0.72628 0.50000 0.10681 0.00000 0.00000 H17F_b 0.38249 0.21782 0.62707 0.50000 0.10681 0.00000 0.00000 C18'_b 0.05626 0.26620 0.53241 0.50000 0.08124 0.37992 0.26810 -0.29079 -0.02674 0.07809 0.25164 0.03839 0.00229 0.00092 0.00298 0.00000 0.01307 0.03332 0.02994 0.02709 0.01472 0.01581 0.01972 H18D_b -0.00631 0.24294 0.55703 0.50000 0.37747 0.00000 0.00000 H18E_b 0.01300 0.27848 0.43899 0.50000 0.37747 0.00000 0.00000 H18F_b 0.06688 0.28948 0.60454 0.50000 0.37747 0.00000 0.00000 C21 0.21451 0.04256 0.33065 1.00000 0.05626 0.03462 0.03414 -0.00705 0.01266 0.00087 0.04117 0.00625 0.00037 0.00010 0.00039 0.00000 0.00193 0.00155 0.00205 0.00134 0.00155 0.00138 0.00078 C22 0.26115 0.02485 0.46602 1.00000 0.06394 0.03343 0.04197 -0.00099 0.00878 0.00940 0.04669 0.00676 0.00041 0.00010 0.00041 0.00000 0.00216 0.00160 0.00228 0.00143 0.00174 0.00147 0.00087 H22A 0.31753 -0.00097 0.48961 1.00000 0.05603 0.00000 0.00000 C23 0.20861 0.05256 0.56034 1.00000 0.04151 0.03140 0.03615 0.00301 0.00624 -0.00307 0.03657 0.00578 0.00033 0.00009 0.00037 0.00000 0.00160 0.00143 0.00201 0.00129 0.00138 0.00121 0.00072 C24 0.23988 0.02640 0.19103 1.00000 0.08963 0.05316 0.04563 -0.01162 0.02276 0.01457 0.06152 0.00819 0.00050 0.00013 0.00046 0.00000 0.00296 0.00219 0.00269 0.00182 0.00224 0.00202 0.00111 H24A 0.19285 0.04622 0.11507 1.00000 0.09229 0.00000 0.00000 H24B 0.19949 -0.00324 0.17319 1.00000 0.09229 0.00000 0.00000 H24C 0.34402 0.02556 0.19288 1.00000 0.09229 0.00000 0.00000 C25 0.22495 0.04925 0.72033 1.00000 0.05952 0.04725 0.03038 0.00774 0.00718 -0.00184 0.04597 0.00675 0.00040 0.00011 0.00040 0.00000 0.00208 0.00184 0.00202 0.00151 0.00161 0.00158 0.00084 C26_a 0.26084 0.00357 0.76924 0.50000 0.26308 0.05916 0.06086 0.03745 0.01250 0.02359 0.13046 0.03320 0.00235 0.00041 0.00166 0.00000 0.02476 0.00712 0.00880 0.00610 0.01390 0.01092 0.00794 H26A_a 0.35084 -0.00551 0.74129 0.50000 0.19569 0.00000 0.00000 H26B_a 0.18237 -0.01617 0.72551 0.50000 0.19569 0.00000 0.00000 H26C_a 0.27302 0.00221 0.87322 0.50000 0.19569 0.00000 0.00000 C27_a 0.33230 0.08224 0.79592 0.50000 0.05862 0.09601 0.04388 0.02868 -0.02055 -0.02664 0.07044 0.02437 0.00121 0.00047 0.00164 0.00000 0.00521 0.01080 0.00614 0.00644 0.00459 0.00588 0.00439 H27A_a 0.42759 0.07630 0.77412 0.50000 0.10567 0.00000 0.00000 H27B_a 0.33801 0.07995 0.89899 0.50000 0.10567 0.00000 0.00000 H27C_a 0.30122 0.11195 0.76390 0.50000 0.10567 0.00000 0.00000 C28_a 0.07462 0.06112 0.76610 0.50000 0.05452 0.17869 0.02666 -0.00166 0.02123 -0.01089 0.08480 0.02388 0.00122 0.00051 0.00122 0.00000 0.00544 0.01398 0.00527 0.00785 0.00395 0.00825 0.00422 H28A_a 0.02187 0.08270 0.69928 0.50000 0.12720 0.00000 0.00000 H28B_a 0.09410 0.07349 0.86255 0.50000 0.12720 0.00000 0.00000 H28C_a 0.01625 0.03439 0.76436 0.50000 0.12720 0.00000 0.00000 C26'_b 0.35605 0.01760 0.78103 0.50000 0.09466 0.09361 0.04171 0.01575 0.00771 0.03226 0.07748 0.02538 0.00133 0.00045 0.00141 0.00000 0.00804 0.00980 0.00619 0.00612 0.00593 0.00644 0.00363 H26D_b 0.42634 0.01850 0.71836 0.50000 0.11622 0.00000 0.00000 H26E_b 0.32031 -0.01253 0.78540 0.50000 0.11622 0.00000 0.00000 H26F_b 0.40261 0.02724 0.87690 0.50000 0.11622 0.00000 0.00000 C27'_b 0.27254 0.09273 0.78755 0.50000 0.25357 0.06527 0.01939 -0.00020 -0.01439 0.01273 0.11853 0.03074 0.00218 0.00052 0.00161 0.00000 0.02481 0.00685 0.00557 0.00480 0.01078 0.01138 0.00830 H27D_b 0.37463 0.09756 0.78500 0.50000 0.17779 0.00000 0.00000 H27E_b 0.26004 0.09277 0.88672 0.50000 0.17779 0.00000 0.00000 H27F_b 0.21404 0.11627 0.73487 0.50000 0.17779 0.00000 0.00000 C28'_b 0.09376 0.02918 0.75195 0.50000 0.08612 0.16023 0.05433 0.03999 0.03483 0.00465 0.09734 0.03053 0.00151 0.00051 0.00155 0.00000 0.00808 0.01386 0.00864 0.00970 0.00627 0.01011 0.00492 H28D_b 0.09981 -0.00287 0.74400 0.50000 0.14601 0.00000 0.00000 H28E_b 0.00920 0.03995 0.68399 0.50000 0.14601 0.00000 0.00000 H28F_b 0.08454 0.03702 0.84901 0.50000 0.14601 0.00000 0.00000 B1 0.05879 0.11243 0.23161 1.00000 0.04201 0.03221 0.02314 -0.00233 0.00657 -0.00103 0.03245 0.00624 0.00037 0.00011 0.00039 0.00000 0.00177 0.00159 0.00189 0.00133 0.00141 0.00136 0.00074 H0A 0.07005 0.10323 0.13415 1.00000 0.03894 0.00000 0.00000 Final Structure Factor Calculation for sun03 in P2(1)/n Total number of l.s. parameters = 384 Maximum vector length = 511 Memory required = 5337 / 25039 wR2 = 0.1730 before cycle 5 for 5840 data and 0 / 384 parameters GooF = S = 1.008; Restrained GooF = 1.008 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 = 0.0560 for 3971 Fo > 4sig(Fo) and 0.0855 for all 5840 data wR2 = 0.1730, GooF = S = 1.008, Restrained GooF = 1.008 for all data Occupancy sum of asymmetric unit = 33.00 for non-hydrogen and 41.00 for hydrogen atoms Principal mean square atomic displacements U 0.0458 0.0349 0.0211 Co1 0.0764 0.0583 0.0226 O1A_a 0.1158 0.0423 0.0360 O1B_b 0.1038 0.0179 0.0160 O1C_c 0.3471 0.0293 0.0225 O1D_d may be split into 0.0520 0.1815 0.6726 and 0.0133 0.1767 0.7078 0.0424 0.0348 0.0230 N1 0.0421 0.0359 0.0216 N2 0.0403 0.0378 0.0209 N11 0.0424 0.0347 0.0226 N12 0.0386 0.0371 0.0225 N21 0.0418 0.0347 0.0259 N22 0.0601 0.0348 0.0257 C1 0.0561 0.0409 0.0271 C2 0.0421 0.0337 0.0277 C3 0.0829 0.0653 0.0225 C4 0.0569 0.0467 0.0352 C5 0.3751 0.0698 0.0214 C6 may be split into -0.2858 0.1196 0.6022 and -0.3252 0.1060 0.5909 0.1567 0.0684 0.0380 C7 0.1619 0.1056 0.0381 C8 0.0438 0.0388 0.0303 C11 0.0563 0.0427 0.0300 C12 0.0455 0.0312 0.0280 C13 0.0749 0.0583 0.0288 C14 0.0812 0.0451 0.0290 C15 0.2949 0.0469 0.0210 C16_a may be split into 0.3217 0.2771 0.5545 and 0.3118 0.2847 0.5076 0.2143 0.0639 0.0320 C17_a may be split into 0.2326 0.2178 0.6624 and 0.1956 0.2181 0.6741 0.0887 0.0368 0.0317 C18_a 0.2710 0.1667 0.0246 C16'_b 0.1308 0.0509 0.0320 C17'_b 0.6657 0.0742 0.0150 C18'_b may be split into 0.0569 0.2757 0.5059 and 0.0556 0.2567 0.5589 0.0564 0.0411 0.0261 C21 0.0675 0.0421 0.0305 C22 0.0438 0.0367 0.0292 C23 0.0947 0.0609 0.0290 C24 0.0612 0.0495 0.0272 C25 0.2727 0.0967 0.0220 C26_a may be split into 0.2818 0.0041 0.7651 and 0.2399 0.0030 0.7733 0.1369 0.0507 0.0238 C27_a 0.1796 0.0567 0.0181 C28_a 0.1264 0.0702 0.0358 C26'_b 0.2731 0.0645 0.0180 C27'_b may be split into 0.2944 0.0932 0.7810 and 0.2506 0.0923 0.7941 0.1739 0.0894 0.0288 C28'_b 0.0423 0.0327 0.0224 B1 Analysis of variance for reflections employed in refinement K = Mean[Fo^2] / Mean[Fc^2] for group Fc/Fc(max) 0.000 0.009 0.018 0.027 0.037 0.049 0.061 0.079 0.105 0.154 1.000 Number in group 597. 603. 576. 591. 591. 553. 581. 591. 574. 583. GooF 0.795 0.963 0.975 0.990 0.995 1.148 1.175 1.067 1.041 0.887 K 5.256 1.525 1.173 1.061 1.024 1.017 1.007 1.015 1.002 0.999 Resolution(A) 0.75 0.80 0.83 0.87 0.92 0.98 1.05 1.17 1.33 1.68 inf Number in group 589. 596. 567. 584. 595. 579. 583. 580. 578. 589. GooF 0.751 0.760 0.776 0.761 0.839 0.829 0.897 1.062 1.316 1.667 K 1.046 1.008 1.022 1.020 1.009 1.002 0.994 1.013 0.977 1.014 R1 0.196 0.167 0.132 0.107 0.097 0.079 0.071 0.060 0.065 0.055 Recommended weighting scheme: WGHT 0.0913 0.0000 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) -4 5 6 -25.95 279.39 9.69 0.076 1.40 -4 2 6 2.90 179.28 7.15 0.061 1.43 4 3 1 236.60 0 0 -1 0.22 0.08 0 0 -1 -0.03 0.04 0 0 1 0.35 0.13 0 0 -2 1.61 0.28 0 0 -2 1.29 0.23 0 0 2 1.79 0.38 0 0 -3 -0.05 0.39 0 0 -3 1.08 0.34 0 0 3 0.25 0.54 0 0 -4 8.71 0.81 0 0 -4 5.91 0.63 0 0 4 6.85 0.89 0 0 -5 7.53 0.90 0 0 5 -1.16 0.73 0 0 -6 146.51 4.03 0 0 6 192.70 5.26 0 0 -7 3.32 0.78 0 0 7 0.09 1.08 0 0 -8 243.55 6.48 0 0 8 291.88 7.81 0 0 -9 4.95 1.00 0 0 9 1.15 1.30 0 0 -10 67.18 2.39 0 0 10 98.40 3.60 0 0 -11 5.35 1.14 0 0 11 -1.81 1.11 0 0 -12 48.51 2.33 0 0 12 108.43 3.82 0 0 13 0.49 1.58 0 0 14 19.71 2.82 0 0 15 5.68 2.33 0 0 16 149.35 5.42 0 0 17 -0.87 1.99 0 0 18 20.39 2.94 0 0 19 2.35 2.31 0 0 20 22.94 3.49 0 0 21 1.31 2.97 0 -1 0 1.28 0.18 0 -1 0 2.46 0.24 0 1 0 0.79 0.16 0 -1 1 1293.17 32.42 0 1 1 1132.17 28.40 0 -1 -2 468.52 11.75 0 -1 2 484.33 12.23 0 1 -2 489.33 12.35 0 1 2 473.70 11.97 0 -1 3 6.68 0.71 0 1 -3 6.24 0.60 0 1 3 5.10 0.57 0 -1 -4 1.28 0.73 0 -1 -4 3.71 0.67 0 -1 4 2.33 0.93 0 1 -4 1.56 0.67 0 1 4 0.86 0.79 0 -1 -5 392.24 10.03 0 -1 5 455.46 11.71 0 1 -5 438.38 11.22 0 1 5 455.70 11.71 0 -1 6 117.51 3.54 0 1 -6 114.20 3.28 0 1 6 108.25 3.34 0 -1 -7 6.53 0.95 0 -1 -7 1.79 0.65 0 -1 7 4.24 1.27 0 1 -7 5.79 0.96 0 1 7 5.65 1.37 0 -1 -8 1.08 1.04 0 -1 -8 4.02 0.82 0 -1 8 -0.18 1.19 0 1 -8 5.24 1.05 0 1 8 1.51 1.26 0 -1 9 82.91 2.93 0 1 -9 81.95 2.76 0 1 9 87.33 3.20 0 -1 -10 13.08 1.24 0 -1 10 21.90 1.82 0 1 -10 22.90 1.59 0 1 10 20.86 1.97 0 -1 11 46.33 2.82 0 1 -11 42.95 2.07 0 1 11 41.01 2.66 0 -1 12 13.84 2.30 0 1 -12 22.45 1.95 0 1 12 13.90 2.06 0 -1 13 172.74 5.60 0 1 13 169.34 5.58 0 -1 14 15.27 2.17 0 1 14 18.65 2.65 0 -1 15 2.98 2.20 0 1 15 0.04 1.94 0 -1 16 8.71 2.65 0 1 16 -0.53 1.92 0 -1 17 192.54 6.59 0 1 17 163.36 5.73 0 -1 18 7.02 2.54 0 1 18 4.68 2.57 0 -1 19 13.51 2.92 0 1 19 17.08 3.50 0 -1 20 8.84 3.65 0 1 20 15.46 3.16 0 -1 21 4.37 2.74 0 1 21 6.51 3.12 0 -2 0 1264.25 31.73 0 -2 0 1278.42 32.08 0 2 0 1302.50 32.68 0 -2 -1 72.14 1.96 0 -2 1 93.03 2.49 0 2 -1 88.53 2.39 0 2 1 77.81 2.12 0 -2 2 308.33 7.89 0 2 -2 321.53 8.21 0 2 2 300.12 7.69 0 -2 3 118.66 3.24 0 2 -3 125.42 3.42 0 2 3 111.83 3.10 0 -2 4 224.11 5.93 0 2 -4 212.29 5.60 0 -2 -5 6.37 0.53 0 -2 -5 9.06 0.86 0 -2 5 9.11 1.19 0 2 -5 9.96 1.28 0 2 5 7.99 1.13 0 -2 -6 201.42 5.16 0 -2 6 203.18 5.54 0 2 -6 195.00 5.28 0 -2 7 400.77 10.51 0 2 -7 365.43 9.55 0 2 7 343.06 9.08 0 -2 -8 169.55 4.68 0 -2 8 177.19 5.02 0 2 -8 183.81 5.16 0 2 8 182.46 5.28 0 -2 -9 10.55 1.27 0 -2 -9 11.44 1.17 0 -2 9 13.62 1.61 0 2 -9 13.41 1.42 0 2 9 8.20 1.48 0 -2 -10 20.28 1.65 0 -2 -10 12.96 1.31 0 -2 10 25.21 2.07 0 2 -10 24.17 1.83 0 2 10 24.37 2.22 0 -2 11 46.78 2.46 0 2 -11 59.74 2.91 0 2 11 43.97 2.64 0 -2 12 26.36 2.19 0 2 -12 35.58 2.15 0 2 12 33.05 2.55 0 -2 13 -1.50 1.51 0 2 13 -2.24 1.51 0 -2 14 36.19 2.76 0 2 14 38.03 2.86 0 -2 15 24.64 3.06 0 2 15 27.48 2.73 0 -2 16 150.71 5.36 0 2 16 141.28 5.21 0 -2 17 56.21 3.98 0 2 17 49.68 3.58 0 -2 18 16.79 3.18 0 2 18 0.16 2.17 0 -2 19 15.30 3.25 0 2 19 8.56 3.23 0 -2 20 15.43 3.18 0 2 20 26.96 3.86 0 -2 21 6.31 3.15 0 -3 0 -0.71 0.49 0 -3 0 0.58 0.54 0 3 0 -0.88 0.51 0 -3 -1 406.92 10.38 0 -3 1 422.95 10.79 0 3 -1 394.60 10.09 0 -3 -2 305.62 7.87 0 -3 2 320.44 8.30 0 3 -2 312.36 8.07 0 3 2 292.99 7.60 0 -3 -3 2.71 0.86 0 -3 3 0.31 0.94 0 3 -3 3.57 1.01 0 3 3 1.90 0.93 0 -3 -4 7.74 1.08 0 -3 4 2.06 1.09 0 3 -4 1.80 1.02 0 3 4 2.33 0.89 0 -3 -5 177.15 4.77 0 -3 5 215.72 5.84 0 3 -5 222.95 6.02 0 3 5 222.69 6.03 0 -3 -6 202.15 5.44 0 -3 6 245.53 6.62 0 3 -6 244.93 6.57 0 3 6 232.99 6.35 0 -3 -7 136.10 3.81 0 -3 7 131.43 3.90 0 3 -7 141.48 4.06 0 -3 -8 14.33 0.73 0 -3 -8 11.04 1.16 0 -3 -8 17.38 1.46 0 -3 8 18.26 1.87 0 3 -8 16.11 1.47 0 3 8 14.89 1.66 0 -3 -9 21.55 0.88 0 -3 -9 16.23 1.28 0 -3 -9 14.80 1.29 0 -3 9 22.43 1.82 0 3 -9 23.96 1.60 0 3 9 19.58 1.74 0 -3 10 145.78 4.69 0 3 -10 129.75 4.14 0 3 10 125.24 4.24 0 -3 11 19.57 2.05 0 3 -11 13.20 1.83 0 3 11 18.70 2.24 0 -3 -12 25.91 1.90 0 -3 12 42.41 2.85 0 3 -12 35.20 2.20 0 3 12 42.75 2.86 0 -3 13 45.74 2.87 0 3 13 42.18 3.06 0 -3 14 3.66 2.12 0 3 14 1.96 2.01 0 -3 15 21.24 2.55 0 3 15 20.77 2.53 0 -3 16 20.69 2.45 0 3 16 21.39 3.08 0 -3 17 55.33 3.39 0 3 17 61.10 3.55 0 -3 18 83.65 4.53 0 3 18 84.76 4.36 0 -3 19 -0.42 2.81 0 3 19 2.57 2.56 0 -3 20 3.99 3.27 0 3 20 4.00 2.87 0 -3 21 -1.70 2.59 0 3 21 -1.67 3.20 0 -4 0 2146.33 53.93 0 -4 0 2204.13 55.38 0 -4 -1 1266.85 31.93 0 -4 1 1234.09 31.13 0 4 -1 1213.44 30.62 0 -4 -2 58.53 2.09 0 -4 2 54.94 2.04 0 4 -2 52.77 1.58 0 4 -2 56.57 2.05 0 4 2 56.91 2.01 0 -4 -3 108.04 3.16 0 -4 3 97.41 2.95 0 4 -3 111.44 3.36 0 -4 -4 10.88 1.30 0 -4 4 1.91 1.02 0 4 -4 7.16 1.14 0 4 4 6.46 1.19 0 -4 -5 7.71 1.18 0 -4 5 3.01 1.03 0 4 -5 1.80 1.01 0 4 5 6.09 1.12 0 -4 -6 145.44 4.08 0 -4 6 152.31 4.40 0 4 -6 152.31 4.33 0 4 6 145.43 4.31 0 -4 -7 261.97 7.03 0 -4 7 268.17 7.33 0 4 -7 275.12 7.39 0 4 7 249.87 6.83 0 -4 8 3.18 1.26 0 4 -8 2.25 1.34 0 4 8 1.99 1.17 0 -4 -9 7.29 1.30 0 -4 -9 11.97 1.22 0 -4 9 9.82 1.98 0 4 -9 7.36 1.41 0 4 9 4.23 1.41 0 -4 -10 -1.53 1.00 0 -4 10 -0.22 1.43 0 4 -10 -2.01 1.13 0 4 10 1.72 1.63 0 -4 11 80.30 3.33 0 4 -11 82.48 3.04 0 4 11 82.81 3.48 0 -4 12 86.44 3.82 0 4 12 63.02 2.87 0 -4 13 11.89 2.74 0 4 13 15.88 2.50 0 -4 14 4.74 2.32 0 4 14 1.05 1.79 0 -4 15 40.90 3.37 0 4 15 36.13 3.28 0 -4 16 -0.60 2.07 0 4 16 4.56 2.46 0 -4 17 -2.38 1.89 0 4 17 -3.56 1.87 0 -4 18 -2.87 2.09 0 4 18 -2.73 2.32 0 -4 19 59.01 4.12 0 4 19 63.97 3.93 0 -4 20 3.39 2.81 0 4 20 0.44 2.66 0 -5 0 1.14 1.19 0 -5 0 -1.78 0.86 0 5 0 -0.08 0.87 0 -5 -1 3.56 1.21 0 -5 1 -0.07 0.82 0 5 -1 1.76 0.97 0 5 1 -0.51 1.07 0 -5 -2 14.07 1.25 0 -5 2 15.80 1.51 0 5 -2 13.23 1.36 0 5 2 10.44 1.25 0 -5 -3 9.98 1.28 0 -5 3 9.12 1.23 0 5 -3 7.89 0.77 0 5 -3 11.11 1.26 0 5 3 7.94 1.23 0 -5 -4 125.99 3.64 0 -5 4 125.21 3.73 0 5 -4 131.49 3.89 0 5 4 133.90 3.97 0 -5 -5 36.58 1.77 0 -5 5 35.23 1.80 0 5 -5 32.86 1.79 0 5 5 30.76 1.72 0 -5 -6 233.51 6.37 0 -5 6 230.98 6.40 0 5 -6 219.05 6.01 0 5 6 205.26 5.72 0 -5 -7 84.13 2.80 0 -5 7 81.64 2.95 0 5 -7 85.70 3.02 0 -5 -8 233.11 6.42 0 -5 8 226.41 6.46 0 5 -8 224.37 6.25 0 5 8 214.67 6.09 0 -5 -9 43.54 2.08 0 -5 9 33.99 2.07 0 5 -9 41.17 2.33 0 5 9 30.84 2.12 0 -5 -10 116.39 3.55 0 -5 -10 118.42 3.80 0 -5 10 129.50 4.42 0 5 -10 139.42 4.46 0 5 10 112.51 3.77 0 -5 -11 11.18 1.80 0 -5 11 4.13 1.92 0 5 -11 3.12 1.81 0 5 11 1.33 1.53 0 -5 12 106.92 4.03 0 5 12 94.38 3.67 0 -5 13 48.63 2.73 0 5 13 62.86 3.31 0 -5 14 48.71 2.86 0 5 14 42.21 2.85 0 -5 15 0.93 2.01 0 5 15 -3.27 1.91 0 -5 16 43.77 3.36 0 5 16 40.44 3.22 0 -5 17 -2.83 1.86 0 5 17 -2.44 2.18 0 -5 18 77.14 4.29 0 5 18 65.61 4.06 0 -5 19 1.67 2.47 0 5 19 12.22 3.34 0 -5 20 -0.20 2.53 0 5 20 -2.97 2.50 0 -6 0 205.33 5.64 0 -6 0 195.72 5.38 0 6 0 204.03 5.65 0 -6 -1 343.50 9.05 0 -6 1 307.46 8.19 0 -6 1 320.00 8.54 0 6 1 309.03 8.24 0 -6 -2 220.56 6.02 0 -6 2 209.58 5.79 0 6 -2 207.43 5.78 0 -6 -3 1.52 1.06 0 -6 3 -0.81 0.94 0 6 -3 0.52 0.66 0 6 -3 -2.76 1.14 0 6 3 3.53 1.21 0 -6 -4 19.10 1.52 0 -6 4 15.25 1.47 0 6 -4 13.42 1.02 0 6 -4 15.10 1.65 0 6 4 14.31 1.61 0 -6 -5 605.35 15.62 0 -6 5 607.47 15.74 0 6 -5 608.61 15.71 0 -6 -6 39.54 1.87 0 -6 6 39.42 2.15 0 6 -6 37.78 2.06 0 6 6 27.77 2.01 0 -6 -7 45.47 2.09 0 -6 7 47.18 2.30 0 6 -7 45.59 2.30 0 6 7 36.36 2.01 0 -6 -8 77.39 2.98 0 -6 8 63.19 2.79 0 6 -8 72.29 2.99 0 6 8 61.40 2.79 0 -6 -9 45.14 2.14 0 -6 9 32.93 2.52 0 6 -9 33.83 2.31 0 6 9 35.22 2.49 0 -6 -10 140.02 4.37 0 -6 10 131.08 4.45 0 6 -10 130.36 4.26 0 6 10 118.32 4.11 0 -6 -11 34.92 2.41 0 -6 11 23.59 2.36 0 6 -11 28.50 2.56 0 6 11 20.69 2.11 0 -6 12 2.11 1.68 0 6 12 6.87 2.32 0 -6 13 0.30 1.58 0 6 13 3.06 1.98 0 -6 14 4.93 1.83 0 6 14 -3.22 2.09 0 -6 15 41.62 3.03 0 6 15 38.96 3.12 0 -6 16 2.44 2.42 0 6 16 5.49 2.71 0 -6 17 58.38 3.94 0 6 17 55.12 3.97 0 -6 18 15.49 2.88 0 6 18 11.57 2.98 0 -6 19 11.75 3.02 0 6 19 3.80 2.73 0 -6 20 4.58 3.11 0 6 20 0.15 3.34 0 -7 0 -1.74 0.87 0 -7 0 -2.10 0.89 0 7 0 -1.10 1.15 0 -7 -1 371.66 9.89 0 -7 1 402.42 10.63 0 -7 1 395.78 10.44 0 7 -1 374.36 9.94 0 -7 -2 250.95 6.85 0 -7 2 251.26 6.96 0 7 -2 243.35 6.76 0 7 2 253.71 7.01 0 -7 -3 111.26 3.51 0 -7 3 115.54 3.76 0 7 -3 118.96 3.77 0 -7 -4 65.94 2.53 0 -7 4 61.50 2.51 0 7 -4 66.39 2.09 0 7 -4 79.86 3.14 0 7 4 69.91 2.83 0 -7 -5 105.70 3.41 0 -7 5 102.46 3.50 0 7 -5 106.73 3.06 0 7 -5 106.63 3.57 0 -7 -6 9.79 1.51 0 -7 6 11.22 1.82 0 7 -6 7.79 1.90 0 7 6 7.07 1.61 0 -7 -7 34.53 1.91 0 -7 7 37.27 2.24 0 7 -7 34.23 2.32 0 7 7 30.75 2.09 0 -7 -8 7.47 1.77 0 -7 8 2.06 1.44 0 7 -8 7.31 1.55 0 7 8 3.30 1.60 0 -7 -9 66.99 2.86 0 -7 9 68.60 3.20 0 7 -9 69.42 3.16 0 7 9 65.27 3.06 0 -7 -10 40.61 2.38 0 -7 10 29.14 2.45 0 7 -10 31.83 2.55 0 7 10 29.05 2.43 0 -7 11 1.34 2.10 0 7 11 2.78 2.12 0 -7 12 11.06 2.32 0 7 12 8.83 1.91 0 -7 13 44.78 3.12 0 7 13 43.89 2.89 0 -7 14 30.16 2.81 0 7 14 29.59 3.06 0 -7 15 3.87 2.28 0 7 15 3.38 2.70 0 -7 16 0.38 2.05 0 7 16 1.57 2.32 0 -7 17 14.56 3.10 0 7 17 15.25 2.63 0 -7 18 13.22 3.26 0 7 18 9.89 2.87 0 -7 19 6.91 2.94 0 7 19 6.61 3.47 0 -8 0 769.47 19.85 0 8 0 858.25 22.06 0 -8 -1 31.92 1.97 0 -8 1 34.39 2.13 0 -8 1 29.00 1.96 0 8 -1 29.63 2.03 0 8 1 34.61 2.27 0 -8 -2 90.91 3.21 0 -8 2 99.50 3.42 0 -8 2 101.89 3.55 0 8 -2 93.87 3.41 0 -8 -3 63.64 2.81 0 -8 3 59.25 2.64 0 8 -3 63.53 2.66 0 8 3 55.74 2.55 0 -8 -4 90.59 3.21 0 -8 4 92.31 3.50 0 8 -4 91.11 3.40 0 8 4 87.90 3.44 0 -8 -5 13.20 1.68 0 -8 5 16.11 1.90 0 8 -5 11.10 1.10 0 8 -5 17.31 2.39 0 8 5 12.48 1.80 0 -8 -6 16.27 1.87 0 -8 6 17.89 2.03 0 8 -6 13.94 1.89 0 8 6 14.15 2.13 0 -8 -7 6.94 1.54 0 -8 7 7.03 1.81 0 8 -7 4.38 1.76 0 8 7 8.44 2.24 0 -8 -8 77.58 3.16 0 -8 8 86.03 3.50 0 8 -8 83.83 3.50 0 8 8 75.47 3.27 0 -8 -9 9.42 1.84 0 -8 9 2.74 1.88 0 8 -9 10.65 2.13 0 8 9 3.58 2.16 0 -8 -10 33.78 2.28 0 -8 10 27.52 2.49 0 8 -10 26.27 2.23 0 8 10 19.36 2.20 0 -8 11 16.53 2.38 0 8 11 17.83 2.58 0 -8 12 102.55 4.15 0 8 12 82.27 3.58 0 -8 13 2.76 1.97 0 8 13 6.98 2.25 0 -8 14 -1.17 2.03 0 8 14 5.27 2.26 0 -8 15 11.70 2.96 0 8 15 8.93 2.54 0 -8 16 14.58 2.79 0 8 16 13.59 3.29 0 -8 17 5.37 2.55 0 8 17 2.80 2.31 0 -8 18 36.14 4.09 0 8 18 34.44 3.59 0 -8 19 -7.58 2.60 0 8 19 4.89 2.95 0 -9 0 1.56 1.68 0 9 0 -3.10 1.12 0 -9 -1 228.01 6.57 0 -9 1 251.66 7.22 0 -9 1 240.38 6.95 0 9 -1 236.44 6.81 0 9 1 253.58 7.32 0 -9 -2 107.48 3.66 0 -9 2 103.88 3.69 0 -9 2 106.25 3.82 0 9 -2 93.18 3.48 0 9 2 96.89 3.57 0 -9 -3 0.36 1.53 0 -9 3 1.61 1.92 0 9 -3 0.41 1.80 011 (1-1(4 0!8< *.121?:!451 -(1 6(211 %1-1"3 < 6=>;*.904>>$ 441 -(1 <"3 <#1<>0+.444>?#721 -%1-<.3 #4=97'.152>?, 991 -(1 1.3 #8:6:).762>:'991 -(1-<.3 -!5;73%.272>9+ 411 -(1 1.3 - 1:?-/.392>='041 -%1-< 2 $&?=.%.13 ;7)411 -(1 1 2 *%9>3+.31 :;$ 091 -%1-<-2 -&':9*".33 :9#281 -%1 1-2 -&&9<'%.50 :;#211 -(1-<,2 27!66"!.46'88$ 611 -(1 1,2 24(=6/ .94':;! 341 -%1- 981 %1 <#1 --!7:#&.27#=7 751 -(1-1#1 -#:8)'.59#:7,161 %1-<.0 1-&?< (.78%76% 621 (1 1.0 1 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5 63.59 2.69 1 -18 13 2 30.74 1.86 1 -5 18 -2 34.11 2.00 1 13 5 2 36.08 2.23 1 -18 13 -1 123.99 3.91 1 -5 18 1 143.41 4.46 1 18 -13 1 131.81 4.03 1 -18 13 -4 31.98 2.36 1 -5 18 4 34.91 2.21 1 13 5 -4 34.39 2.00 1 18 -13 4 27.64 1.79 1 13 5 -7 76.01 3.43 1 18 -13 7 39.02 2.20 1 -5 18 10 3.35 1.39 1 13 5 -10 16.22 2.40 1 18 -13 10 9.12 1.50 1 -6 18 -9 8.57 2.29 1 12 6 9 12.56 1.63 1 18 -12 -9 0.97 1.79 1 -18 12 6 85.52 2.98 1 -6 18 -6 71.61 2.92 1 12 6 6 78.58 3.28 1 18 -12 -6 76.53 3.07 1 -18 12 3 65.51 2.63 1 -6 18 -3 63.65 2.64 1 12 6 3 57.84 2.60 1 -18 12 0 78.69 2.95 1 -6 18 0 87.45 3.27 1 18 -12 0 88.83 3.04 1 -18 12 -3 14.44 1.69 1 -6 18 3 23.79 1.87 1 18 -12 3 25.68 1.84 1 -6 18 6 17.66 1.76 1 12 6 -6 18.08 2.09 1 18 -12 6 12.48 1.41 1 -6 18 9 9.85 1.43 1 12 6 -9 11.01 2.16 1 18 -12 9 18.07 1.71 1 -7 18 -10 25.22 2.34 1 11 7 10 15.72 1.75 1 18 -11 -10 7.08 2.04 1 18 -11 -10 4.41 2.29 1 -18 11 7 85.46 2.95 1 -7 18 -7 77.42 3.38 1 11 7 7 74.18 3.07 1 18 -11 -7 71.11 3.05 1 -18 11 4 155.86 4.71 1 -11 -7 -4 146.94 4.35 1 11 7 4 157.11 4.96 1 -18 11 1 217.05 6.19 1 -7 18 -1 207.01 6.01 1 11 7 1 210.97 6.08 1 -7 18 2 119.35 3.90 1 11 7 -2 128.92 3.95 1 18 -11 2 121.72 3.80 1 -7 18 5 28.99 1.93 1 11 7 -5 22.51 2.02 1 18 -11 5 26.48 1.86 1 -7 18 8 67.03 2.76 1 11 7 -8 49.16 3.00 1 18 -11 8 66.94 2.78 1 18 -11 11 9.59 1.67 1 10 8 11 2.92 1.64 1 18 -10 -11 3.82 2.36 1 -10 -8 -8 -0.57 1.46 1 -8 18 -8 4.62 1.84 1 10 8 8 3.86 1.45 1 18 -10 -8 1.87 1.64 1 18 -10 -8 3.44 1.62 1 -18 10 5 45.41 2.21 1 -8 18 -5 44.72 2.27 1 10 8 5 34.23 2.33 1 -18 10 2 4.29 1.26 1 10 8 2 6.81 1.65 1 18 -10 -2 1.85 0.91 1 -18 10 -1 27.17 1.78 1 -8 18 1 29.67 1.81 1 18 -10 1 33.11 1.72 1 -18 10 -4 35.12 2.20 1 -8 18 4 29.83 1.80 1 18 -10 4 30.57 1.95 1 -8 18 7 9.67 1.43 1 18 -10 7 11.84 1.55 1 18 -10 10 4.92 1.41 1 -9 -9 -9 42.02 2.67 1 -9 18 -9 48.98 2.86 1 9 9 9 51.45 2.68 1 18 -9 -9 40.49 3.20 1 18 -9 -9 58.78 3.48 1 -18 9 6 36.77 2.02 1 -9 18 -6 30.89 2.10 1 9 9 6 32.11 2.26 1 18 -9 -6 29.26 2.38 1 -18 9 3 67.26 2.57 1 -9 18 -3 83.67 2.83 1 -9 18 -3 69.98 2.72 1 9 9 3 72.19 2.89 1 -18 9 0 242.87 6.77 1 -9 18 0 274.83 7.67 1 9 9 0 254.73 7.10 1 18 -9 0 268.06 7.36 1 -18 9 -3 73.71 3.03 1 -9 18 3 65.26 2.62 1 18 -9 3 65.20 2.54 1 -9 18 6 29.45 1.92 1 9 -18 -6 43.44 2.83 1 18 -9 6 32.65 1.93 1 -9 18 9 44.94 2.16 1 18 -9 9 48.51 2.52 1 -10 18 -10 14.33 2.00 1 -8 -10 -10 1.69 1.83 1 8 10 10 10.17 1.67 1 18 -8 -10 2.65 1.87 1 -18 8 7 13.70 1.46 1 -10 18 -7 11.84 1.73 1 8 10 7 15.13 1.81 1 18 -8 -7 25.77 2.47 1 -18 8 4 35.13 1.96 1 -10 18 -4 37.58 1.90 1 8 10 4 33.81 2.13 1 -18 8 1 26.59 1.63 1 -10 18 -1 26.42 1.88 1 8 10 1 24.97 1.97 1 18 -8 -1 23.34 1.41 1 -10 18 2 8.27 1.57 1 8 10 -2 3.12 1.22 1 18 -8 2 6.46 1.40 1 -10 18 5 42.03 2.31 1 10 -18 -5 39.77 2.55 1 18 -8 5 32.09 1.89 1 -10 18 8 2.39 1.13 1 10 -18 -8 -1.53 1.75 1 18 -8 8 4.91 1.30 1 18 -8 11 0.86 1.29 1 -11 18 -11 10.37 1.98 1 -7 -11 -11 -0.03 2.10 1 7 11 11 8.10 1.68 1 18 -7 -11 12.06 2.40 1 7 11 8 74.08 3.02 1 18 -7 -8 57.73 3.06 1 -18 7 5 32.81 1.97 1 -11 18 -5 30.03 1.80 1 7 11 5 27.29 2.08 1 18 -7 -5 30.73 2.36 1 -18 7 2 129.73 4.08 1 7 11 2 121.16 3.92 1 18 -7 -2 137.29 4.11 1 -18 7 -1 207.88 5.93 1 -11 18 1 213.25 6.14 1 18 -7 1 192.51 5.54 1 -18 7 -4 157.65 4.90 1 -11 18 4 148.54 4.57 1 11 -18 -4 146.45 4.55 1 18 -7 4 153.30 4.74 1 -11 18 7 72.39 2.74 1 11 -18 -7 65.11 3.28 1 18 -7 7 73.04 3.00 1 11 -18 -10 56.32 3.35 1 18 -7 10 16.13 1.87 1 6 12 9 13.27 1.78 1 18 -6 -9 16.63 2.27 1 -18 6 6 14.52 1.67 1 6 12 6 12.66 1.96 1 18 -6 -6 9.02 1.93 1 -18 6 3 20.16 1.59 1 -12 18 -3 22.21 1.37 1 -12 18 -3 17.46 1.62 1 6 12 3 21.29 2.06 1 -18 6 0 84.67 3.16 1 -12 18 0 76.72 2.95 1 6 12 0 87.24 3.11 1 18 -6 0 76.43 2.78 1 -18 6 -3 58.17 2.48 1 -12 18 3 61.45 2.46 1 6 12 -3 61.85 2.52 1 12 -18 -3 60.31 2.43 1 18 -6 3 61.62 2.60 1 -12 18 6 76.13 2.78 1 12 -18 -6 87.17 3.71 1 18 -6 6 86.52 3.15 1 -12 18 9 4.92 1.23 1 12 -18 -9 3.29 2.03 1 18 -6 9 7.66 1.36 1 5 13 10 6.82 1.54 1 18 -5 -10 31.18 3.00 1 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1.38 1.52 1 19 1 -6 0.40 1.35 1 20 -19 6 -0.23 1.09 1 -1 20 9 4.10 1.77 1 19 1 -9 4.05 2.04 1 18 2 10 11.86 1.86 1 20 -18 -10 7.75 2.53 1 -20 18 7 53.13 2.45 1 18 2 7 44.42 2.43 1 -20 18 4 53.70 2.53 1 -18 -2 -4 51.85 2.61 1 18 2 4 51.67 2.73 1 -20 18 1 105.36 3.66 1 -2 20 -1 99.61 3.78 1 18 2 1 92.38 3.44 1 -20 18 -2 205.35 6.12 1 -2 20 2 228.91 6.76 1 20 -18 2 223.10 6.50 1 -2 20 5 43.60 2.51 1 18 2 -5 49.58 2.61 1 20 -18 5 45.46 2.33 1 -2 20 8 2.87 1.49 1 18 2 -8 -1.21 1.56 1 20 -18 8 6.75 1.54 1 -2 20 11 20.59 1.89 1 -3 20 -11 -2.17 1.93 1 -20 17 8 10.30 1.54 1 17 3 8 11.21 1.91 1 -20 17 5 13.68 1.72 1 17 3 5 13.34 1.89 1 -20 17 2 39.25 2.28 1 -3 20 -2 30.75 2.05 1 17 3 2 38.28 2.30 1 -20 17 -1 19.61 1.84 1 -3 20 1 20.96 1.96 1 20 -17 1 22.24 1.86 1 -20 17 -4 21.83 2.04 1 -3 20 4 19.06 1.98 1 17 3 -4 12.66 1.74 1 20 -17 4 20.98 1.92 1 -3 20 7 3.40 1.50 1 17 3 -7 6.01 1.76 1 20 -17 7 4.08 1.46 1 17 3 -10 7.29 2.23 1 20 -17 10 2.74 1.35 1 -4 20 -9 13.88 1.86 1 16 4 9 12.54 1.74 1 -20 16 6 60.95 2.67 1 16 4 6 61.58 3.13 1 -20 16 3 119.64 3.99 1 -16 -4 -3 125.13 4.43 1 -4 20 -3 122.53 4.21 1 16 4 3 120.45 4.19 1 -20 16 0 54.85 2.50 1 -4 20 0 69.43 3.08 1 16 4 0 56.83 2.63 1 20 -16 0 58.15 2.46 1 -20 16 -3 40.14 2.33 1 -4 20 3 50.34 2.46 1 16 4 -3 51.80 2.36 1 20 -16 3 51.50 2.35 1 -4 20 6 11.95 1.68 1 20 -16 6 11.48 1.49 1 -4 20 9 29.89 2.14 1 16 4 -9 26.47 2.51 1 20 -16 9 28.20 2.12 1 -5 20 -10 8.51 2.71 1 15 5 10 16.54 1.83 1 -20 15 7 51.28 2.44 1 -5 20 -7 43.96 2.59 1 15 5 7 46.11 2.55 1 -20 15 4 113.97 3.84 1 -15 -5 -4 111.40 3.94 1 15 5 4 113.01 3.98 1 -20 15 1 43.07 2.20 1 -5 20 -1 51.54 2.70 1 15 5 1 46.91 2.47 1 -20 15 -2 34.53 2.01 1 -5 20 2 30.58 1.98 1 15 5 -2 23.80 1.92 1 20 -15 2 26.08 1.69 1 -5 20 5 5.55 1.48 1 20 -15 5 1.20 1.36 1 -5 20 8 26.01 2.21 1 20 -15 8 27.04 2.02 1 14 6 11 9.51 1.84 1 -20 14 8 -1.59 1.02 1 14 6 8 3.96 1.71 1 20 -14 -8 3.52 1.49 1 -20 14 5 47.45 2.25 1 14 6 5 42.27 2.52 1 -20 14 2 0.17 1.30 1 14 6 2 3.74 1.46 1 -20 14 -1 159.87 4.94 1 -6 20 1 163.60 5.03 1 20 -14 1 162.61 4.89 1 -20 14 -4 41.46 2.23 1 -6 20 4 44.94 2.30 1 20 -14 4 44.59 2.25 1 -6 20 7 6.48 1.39 1 20 -14 7 7.95 1.55 1 -6 20 10 9.82 1.50 1 20 -14 10 16.11 1.80 1 -7 20 -9 21.89 2.17 1 13 7 9 23.50 2.23 1 20 -13 -9 25.89 2.47 1 -20 13 6 40.39 2.12 1 -7 20 -6 36.40 2.26 1 13 7 6 35.07 2.41 1 -20 13 3 48.69 2.28 1 -7 20 -3 45.28 2.41 1 13 7 3 44.56 2.50 1 -20 13 0 254.87 7.22 1 -7 20 0 261.58 7.46 1 13 7 0 258.63 7.26 1 20 -13 0 270.31 7.51 1 -20 13 -3 50.16 2.53 1 -7 20 3 57.83 2.69 1 20 -13 3 58.53 2.59 1 -7 20 6 10.73 1.57 1 20 -13 6 9.98 1.44 1 -7 20 9 14.75 1.80 1 20 -13 9 19.46 1.84 1 -8 20 -10 16.45 2.28 1 12 8 10 10.68 1.57 1 20 -12 -10 23.60 2.42 1 -20 12 7 27.58 1.79 1 -8 20 -7 27.00 1.99 1 12 8 7 22.50 2.12 1 -20 12 4 121.37 4.03 1 12 8 4 127.60 4.44 1 -20 12 1 9.82 1.77 1 -8 20 -1 11.98 1.78 1 12 8 1 6.61 1.67 1 -8 20 2 74.07 3.03 1 12 8 -2 76.31 2.91 1 20 -12 2 72.44 2.71 1 -8 20 5 10.20 1.54 1 20 -12 5 10.65 1.61 1 -8 20 8 5.06 1.39 1 20 -12 8 10.06 1.62 1 20 -12 11 1.32 1.38 1 -9 20 -11 12.65 2.65 1 11 9 11 4.81 1.65 1 20 -11 -11 3.44 2.40 1 -20 11 8 104.79 3.53 1 -9 20 -8 87.78 3.76 1 11 9 8 90.57 3.57 1 -20 11 5 39.77 2.27 1 -9 20 -5 37.81 2.34 1 11 9 5 39.28 2.34 1 -20 11 2 77.07 2.98 1 11 9 2 82.16 3.26 1 20 -11 -2 83.04 2.93 1 -20 11 -1 238.18 6.84 1 -9 20 1 267.28 7.68 1 20 -11 1 256.69 7.21 1 -20 11 -4 90.09 3.43 1 -9 20 4 87.08 3.35 1 20 -11 4 90.01 3.24 1 -9 20 7 70.31 2.86 1 20 -11 7 72.83 2.96 1 -9 20 10 8.30 1.49 1 20 -11 10 11.45 1.85 1 -10 20 -9 21.32 2.22 1 10 10 9 11.65 1.76 1 20 -10 -9 6.47 1.65 1 -20 10 6 8.37 1.56 1 -10 20 -6 12.27 1.81 1 10 10 6 8.86 1.78 1 -20 10 3 20.51 1.77 1 -10 20 -3 16.73 1.55 1 10 10 3 18.40 2.04 1 -20 10 0 4.55 1.32 1 -10 20 0 -0.14 1.27 1 10 10 0 0.66 1.16 1 20 -10 0 7.18 1.33 1 -20 10 -3 19.26 1.90 1 -10 20 3 19.81 1.77 1 20 -10 3 21.29 1.71 1 -10 20 6 5.32 1.40 1 20 -10 6 7.16 1.50 1 -10 20 9 5.56 1.42 1 20 -10 9 12.56 1.79 1 9 11 10 12.93 1.67 1 20 -9 -10 4.94 2.14 1 -20 9 7 71.81 2.79 1 -11 20 -7 69.59 3.04 1 9 11 7 68.60 3.06 1 20 -9 -7 49.25 2.97 1 -20 9 4 91.20 3.23 1 9 11 4 85.33 3.46 1 -20 9 1 252.12 7.11 1 -11 20 -1 254.96 7.31 1 9 11 1 257.62 7.40 1 -11 20 2 75.66 2.93 1 9 11 -2 84.64 3.07 1 20 -9 2 79.98 3.00 1 -11 20 5 35.58 2.13 1 11 -20 -5 36.78 2.63 1 20 -9 5 32.46 1.92 1 -11 20 8 90.89 3.20 1 11 -20 -8 75.42 3.83 1 20 -9 8 86.42 3.41 1 20 -9 11 10.93 1.82 1 -20 8 8 11.38 1.55 1 8 12 8 10.62 1.80 1 20 -8 -8 5.29 2.18 1 -20 8 5 10.22 1.61 1 8 12 5 6.74 1.68 1 -20 8 2 79.43 2.95 1 8 12 2 80.37 3.30 1 20 -8 -2 69.97 2.56 1 -20 8 -1 12.26 1.50 1 -12 20 1 9.01 1.78 1 8 12 -1 8.00 1.31 1 20 -8 1 6.89 1.35 1 -20 8 -4 120.07 4.09 1 -12 20 4 117.39 3.99 1 12 -20 -4 116.32 4.08 1 20 -8 4 122.52 4.14 1 -12 20 7 23.22 1.73 1 12 -20 -7 25.86 2.60 1 20 -8 7 24.11 1.88 1 12 -20 -10 0.73 2.00 1 20 -8 10 12.09 1.63 1 7 13 9 16.89 2.11 1 20 -7 -9 43.53 2.72 1 -20 7 6 14.24 1.49 1 7 13 6 11.50 1.76 1 20 -7 -6 7.52 1.95 1 -20 7 3 60.56 2.74 1 -13 20 -3 62.84 2.86 1 7 13 3 58.43 2.72 1 -20 7 0 262.90 7.47 1 -13 20 0 256.97 7.29 1 7 13 0 268.48 7.64 1 20 -7 0 282.12 7.82 1 -20 7 -3 42.38 2.26 1 -13 20 3 50.81 2.65 1 13 -20 -3 39.46 2.15 1 20 -7 3 45.93 2.56 1 -13 20 6 35.37 1.95 1 13 -20 -6 31.48 2.27 1 20 -7 6 42.20 2.22 1 -13 20 9 21.76 1.69 1 13 -20 -9 25.41 2.66 1 20 -7 9 27.93 2.08 1 6 14 10 13.92 1.86 1 -20 6 7 6.96 1.36 1 6 14 7 3.12 1.45 1 20 -6 -7 17.52 1.99 1 -20 6 4 52.56 2.54 1 6 14 4 45.50 2.54 1 -20 6 1 170.72 5.29 1 -14 20 -1 168.34 5.27 1 6 14 1 171.87 5.28 1 20 -6 -1 142.96 4.29 1 -20 6 -2 3.98 1.38 1 -14 20 2 3.54 1.42 1 6 14 -2 6.55 1.40 1 14 -20 -2 2.85 1.07 1 20 -6 2 4.31 1.20 1 -14 20 5 41.67 2.30 1 14 -20 -5 47.82 2.69 1 20 -6 5 40.28 2.27 1 -14 20 8 -0.56 1.01 1 14 -20 -8 3.91 1.89 1 20 -6 8 4.30 1.53 1 5 15 11 9.87 1.82 1 20 -5 -11 16.43 2.49 1 -20 5 8 32.50 1.86 1 5 15 8 30.31 2.23 1 20 -5 -8 44.93 3.52 1 -20 5 5 9.35 1.66 1 5 15 5 1.56 1.64 1 20 -5 -5 0.69 1.67 1 -20 5 2 34.03 2.19 1 5 15 2 32.79 2.25 1 -15 20 1 50.14 2.61 1 5 15 -1 55.52 2.38 1 20 -5 1 42.04 2.26 1 -20 5 -4 116.39 4.09 1 -15 20 4 115.09 3.82 1 15 -20 -4 108.27 3.82 1 20 -5 4 115.37 4.07 1 -15 20 7 51.13 2.38 1 15 -20 -7 33.03 2.71 1 20 -5 7 45.74 2.45 1 15 -20 -10 19.43 2.50 1 20 -5 10 9.92 1.60 1 4 16 9 30.82 2.41 1 20 -4 -9 55.33 4.06 1 -20 4 6 13.63 1.64 1 4 16 6 13.61 2.06 1 20 -4 -6 22.98 2.32 1 -20 4 3 62.56 2.87 1 -16 20 -3 50.77 2.52 1 4 16 3 54.70 2.93 1 -16 20 0 54.62 2.71 1 4 16 0 68.14 3.07 1 20 -4 0 59.71 2.74 1 -20 4 -3 114.64 4.01 1 -16 20 3 121.10 4.09 1 16 -20 -3 114.83 3.74 1 20 -4 3 112.87 3.86 1 -16 20 6 59.85 2.68 1 16 -20 -6 57.20 2.84 1 20 -4 6 57.28 2.78 1 -16 20 9 11.70 1.61 1 16 -20 -9 19.85 2.77 1 20 -4 9 14.87 1.97 1 3 17 10 7.22 1.82 1 20 -3 -10 28.77 3.39 1 -20 3 7 2.08 1.37 1 3 17 7 2.57 1.49 1 20 -3 -7 11.34 2.14 1 -20 3 4 21.46 2.35 1 3 17 4 26.07 2.42 1 20 -3 -4 15.28 1.81 1 -17 20 -1 21.62 2.06 1 3 17 1 26.80 2.14 1 -20 3 -2 39.74 2.48 1 -17 20 2 40.70 2.33 1 3 17 -2 44.35 2.51 1 20 -3 2 39.70 2.24 1 -17 20 5 16.32 2.02 1 17 -20 -5 9.00 1.84 1 20 -3 5 11.82 1.81 1 -17 20 8 9.44 1.57 1 17 -20 -8 10.80 2.39 1 20 -3 8 2.97 1.43 1 -20 2 8 5.55 1.55 1 2 18 8 7.55 1.60 1 20 -2 -8 7.44 1.84 1 -20 2 5 45.13 2.26 1 2 18 5 49.98 2.66 1 20 -2 -5 44.37 2.59 1 -20 2 2 248.12 7.06 1 -18 20 -2 218.56 6.55 1 2 18 2 232.49 6.93 1 -18 20 1 100.23 3.66 1 2 18 -1 97.34 3.56 1 20 -2 1 108.53 3.88 1 -20 2 -4 55.71 2.77 1 -18 20 4 53.15 2.62 1 20 -2 4 53.08 2.61 1 -18 20 7 42.81 2.24 1 18 -20 -7 47.85 2.85 1 20 -2 7 44.86 2.41 1 18 -20 -10 16.55 2.77 1 20 -2 10 10.26 1.71 1 1 19 9 7.22 1.83 1 20 -1 -9 10.30 2.23 1 -20 1 6 -1.06 1.03 1 1 19 6 4.60 1.53 1 20 -1 -6 4.08 1.49 1 -20 1 3 32.77 2.08 1 -19 20 -3 29.34 2.04 1 1 19 3 40.52 2.43 1 20 -1 -3 35.29 2.16 1 -20 1 0 9.52 1.66 1 -19 20 0 7.54 1.66 1 1 19 0 7.85 1.76 1 20 -1 0 9.89 1.52 1 -20 1 -3 52.27 2.88 1 -19 20 3 47.68 2.39 1 20 -1 3 46.45 2.58 1 -19 20 6 12.52 1.58 1 19 -20 -6 11.47 2.09 1 20 -1 6 13.74 1.73 1 19 -20 -9 12.43 2.35 1 20 -1 9 4.79 1.68 1 0 20 10 38.53 2.56 1 20 0 -10 38.51 3.20 1 -20 0 7 5.60 1.43 1 0 20 7 5.59 1.60 1 20 0 -7 -3.38 1.29 1 0 20 4 75.61 3.31 1 20 0 -4 72.03 3.06 1 -20 20 -1 67.13 2.98 1 0 20 1 79.05 3.33 1 -20 0 -2 166.71 5.20 1 -20 20 2 155.61 4.87 1 0 20 -2 164.05 5.29 1 20 0 2 169.20 5.26 1 -20 20 5 16.69 1.80 1 20 0 5 15.29 2.01 1 -20 20 8 21.39 1.87 1 20 -20 -8 25.85 2.60 1 20 0 8 14.95 2.20 1 20 1 10 -3.81 1.32 1 21 -20 -10 1.00 2.34 1 -21 20 7 2.71 1.23 1 20 1 7 4.01 1.69 1 -21 20 4 15.87 1.81 1 -20 -1 -4 6.96 1.56 1 20 1 4 17.38 1.92 1 -21 20 1 19.27 1.85 1 -20 -1 -1 25.75 2.24 1 -1 21 -1 20.78 2.10 1 20 1 1 21.83 1.99 1 -21 20 -2 21.35 2.14 1 -1 21 2 21.10 2.12 1 -1 21 5 11.91 2.03 1 20 1 -5 10.46 1.82 1 -20 -1 8 6.65 1.41 1 -1 21 8 7.40 1.67 1 20 1 -8 9.16 2.02 1 -21 19 8 3.30 1.47 1 19 2 8 6.47 1.84 1 -21 19 5 28.59 2.02 1 19 2 5 29.75 2.20 1 -21 19 2 6.26 1.60 1 -19 -2 -2 7.68 1.78 1 -2 21 -2 4.42 1.47 1 19 2 2 5.12 1.49 1 -21 19 -1 2.23 1.37 1 -2 21 1 -1.00 1.36 1 -2 21 4 21.33 2.13 1 19 2 -4 15.33 1.85 1 21 -19 4 21.75 2.06 1 -2 21 7 3.99 1.52 1 19 2 -7 0.36 1.48 1 21 -19 7 3.16 1.29 1 -2 21 10 11.06 1.89 1 19 2 -10 2.70 1.96 1 18 3 9 4.39 1.81 1 21 -18 -9 10.31 2.34 1 -21 18 6 16.86 1.79 1 18 3 6 17.15 1.81 1 -21 18 3 27.90 2.17 1 -18 -3 -3 18.08 2.06 1 18 3 3 24.98 2.13 1 -21 18 0 38.25 2.25 1 -3 21 0 42.04 2.53 1 18 3 0 41.60 2.20 1 -3 21 3 6.74 1.62 1 18 3 -3 3.88 1.33 1 21 -18 3 6.28 1.43 1 -3 21 6 17.32 1.87 1 18 3 -6 25.16 2.17 1 21 -18 6 16.95 1.57 1 -3 21 9 12.35 1.79 1 18 3 -9 9.33 2.37 1 21 -18 9 9.36 1.72 1 -4 21 -10 -4.77 1.68 1 17 4 10 4.84 1.89 1 21 -17 -10 8.93 2.50 1 -21 17 7 5.17 1.39 1 17 4 7 4.58 1.40 1 -21 17 4 5.62 1.57 1 -17 -4 -4 6.65 1.54 1 17 4 4 -0.19 1.25 1 -21 17 1 7.62 1.77 1 -4 21 -1 10.30 1.89 1 17 4 1 12.61 1.69 1 -21 17 -2 12.71 1.90 1 -4 21 2 10.98 1.89 1 21 -17 2 9.84 1.57 1 -4 21 5 18.14 2.00 1 17 4 -5 12.38 1.74 1 21 -17 5 18.58 1.83 1 -4 21 8 1.07 1.30 1 17 4 -8 2.67 1.71 1 21 -17 8 2.79 1.42 1 -5 21 -11 11.04 2.05 1 -21 16 8 7.77 1.56 1 -5 21 -8 4.50 1.69 1 16 5 8 7.34 1.64 1 -21 16 9 -0.01 1.46 1 23 -4 -9 27.91 2.40 1 -23 4 6 -2.77 1.25 1 4 19 6 3.64 1.59 1 23 -4 -6 -4.27 1.45 1 -23 4 3 52.78 2.78 1 4 19 3 51.78 3.05 1 -19 23 0 1.68 1.50 1 4 19 0 -2.79 1.48 1 23 -4 0 4.67 1.51 1 -23 4 -3 20.53 2.12 1 -19 23 3 16.69 1.84 1 23 -4 3 15.13 1.97 1 -19 23 6 11.95 1.69 1 19 -23 -6 16.00 2.17 1 23 -4 6 11.04 1.91 1 -19 23 9 -1.47 1.31 1 19 -23 -9 5.01 2.06 1 23 -4 9 -1.43 1.42 1 -23 3 7 23.26 2.08 1 3 20 7 14.81 1.88 1 23 -3 -7 29.79 2.44 1 -23 3 4 22.60 2.31 1 3 20 4 31.77 2.43 1 -23 3 1 25.45 2.29 1 -20 23 -1 12.92 1.84 1 3 20 1 10.20 1.95 1 -23 3 -2 4.50 1.97 1 -20 23 2 -3.25 1.13 1 3 20 -2 4.12 1.68 1 23 -3 2 1.71 1.42 1 -20 23 5 68.81 3.00 1 23 -3 5 79.57 3.36 1 -20 23 8 8.57 1.71 1 20 -23 -8 5.13 2.15 1 23 -3 8 5.27 1.60 1 2 21 8 18.78 2.11 1 23 -2 -8 57.96 3.83 1 -23 2 5 3.03 1.49 1 2 21 5 5.19 1.76 1 23 -2 -5 3.07 1.63 1 -23 2 2 81.70 3.77 1 -21 23 -2 82.58 3.58 1 2 21 2 83.71 3.55 1 -23 2 -1 2.98 1.78 1 -21 23 1 6.97 1.85 1 2 21 -1 12.34 2.00 1 23 -2 1 5.69 1.81 1 -21 23 4 38.97 2.40 1 23 -2 4 33.71 2.37 1 -21 23 7 13.45 1.69 1 21 -23 -7 25.96 2.56 1 23 -2 7 17.67 1.93 1 21 -23 -10 11.93 2.36 1 1 22 9 3.81 1.63 1 23 -1 -9 34.66 3.93 1 -23 1 6 12.50 1.83 1 23 -1 -6 39.36 2.54 1 -23 1 3 60.88 2.63 1 1 22 3 31.07 2.40 1 -23 1 0 12.70 2.55 1 -22 23 0 7.33 1.69 1 1 22 0 8.40 1.95 1 23 -1 0 9.52 1.70 1 -23 1 -3 6.27 2.02 1 -22 23 3 -0.70 1.36 1 23 -1 3 10.41 2.11 1 -22 23 6 20.98 1.95 1 22 -23 -6 27.18 2.40 1 23 -1 6 17.54 2.34 1 -22 23 9 -1.07 1.35 1 22 -23 -9 6.13 2.37 1 23 -1 9 0.99 1.67 1 -23 0 7 25.39 2.07 1 0 23 7 25.16 2.30 1 23 0 -7 38.06 3.26 1 -23 0 4 5.28 1.67 1 0 23 4 -1.12 1.20 1 -23 0 1 117.62 4.17 1 -23 23 -1 106.34 3.99 1 0 23 1 131.30 4.81 1 -23 0 -2 23.64 2.19 1 -23 23 2 13.52 1.91 1 23 0 2 15.33 1.96 1 -23 23 5 74.25 3.26 1 23 0 5 74.09 3.40 1 -23 23 8 13.80 1.84 1 23 -23 -8 17.75 2.77 1 23 0 8 11.84 2.11 1 23 1 7 12.51 2.08 1 24 -23 -7 10.98 2.32 1 -24 23 4 5.30 1.64 1 23 1 4 10.99 1.91 1 -24 23 1 3.53 1.69 1 -23 -1 -1 5.39 1.81 1 -1 24 -1 4.10 1.86 1 23 1 1 1.80 1.52 1 -24 23 -2 10.33 1.71 1 -23 -1 2 6.66 1.84 1 -1 24 2 10.57 1.93 1 -23 -1 5 5.30 1.72 1 -1 24 5 6.77 1.68 1 -23 -1 8 5.90 1.71 1 -1 24 8 3.30 1.74 1 23 1 -8 12.64 1.95 1 -24 22 8 8.93 1.74 1 22 2 8 6.23 2.01 1 24 -22 -8 7.14 2.35 1 -24 22 5 62.87 2.98 1 22 2 5 62.15 3.01 1 -24 22 2 -1.08 1.31 1 -22 -2 -2 7.41 1.86 1 -2 24 -2 6.43 1.21 1 22 2 2 4.47 1.57 1 -24 22 -1 82.90 3.48 1 -2 24 1 77.92 3.69 1 -2 24 4 31.75 2.43 1 -22 -2 7 2.84 1.62 1 -2 24 7 1.72 1.50 1 22 2 -7 2.56 1.69 1 21 3 9 3.74 1.82 1 24 -21 -9 6.27 2.30 1 -24 21 6 15.06 1.76 1 21 3 6 15.53 1.97 1 -24 21 3 3.44 1.48 1 -21 -3 -3 8.87 1.61 1 21 3 3 -0.63 1.44 1 -24 21 0 9.62 1.61 1 -3 24 0 5.64 1.69 1 21 3 0 7.60 1.53 1 -3 24 3 4.82 1.79 1 -3 24 6 0.12 1.46 1 21 3 -6 3.79 1.60 1 24 -21 6 3.37 1.60 1 -3 24 9 1.37 1.66 1 21 3 -9 -2.01 1.81 1 -24 20 7 13.74 2.08 1 20 4 7 2.69 1.62 1 -24 20 4 16.67 1.72 1 20 4 4 19.27 2.06 1 -24 20 1 1.95 1.54 1 -4 24 -1 -1.57 1.30 1 20 4 1 5.47 1.64 1 -24 20 -2 115.40 3.98 1 -4 24 2 119.66 4.50 1 24 -20 2 127.11 4.31 1 -4 24 5 28.96 2.38 1 20 4 -5 22.59 2.32 1 24 -20 5 23.96 1.90 1 -4 24 8 5.91 1.71 1 20 4 -8 8.18 2.17 1 24 -20 8 8.76 1.74 1 -24 19 8 6.37 1.55 1 19 5 8 5.76 1.86 1 -24 19 5 10.70 1.48 1 19 5 5 13.97 2.07 1 -24 19 2 11.37 2.01 1 19 5 2 21.23 2.30 1 -24 19 -1 23.86 2.21 1 -5 24 1 21.92 2.24 1 24 -19 1 27.21 2.09 1 -5 24 4 15.16 2.09 1 24 -19 4 17.47 1.80 1 -5 24 7 2.94 1.58 1 19 5 -7 10.02 1.87 1 24 -19 7 7.63 1.56 1 -5 24 10 0.25 1.50 1 18 6 9 15.62 2.25 1 -24 18 6 30.85 1.95 1 18 6 6 32.98 2.42 1 -24 18 3 28.99 2.26 1 18 6 3 31.98 2.52 1 -24 18 0 1.16 1.65 1 -6 24 0 5.32 1.71 1 18 6 0 5.94 1.59 1 24 -18 0 4.76 1.34 1 -6 24 3 34.32 2.52 1 24 -18 3 33.63 2.10 1 -6 24 6 2.66 1.47 1 24 -18 6 0.46 1.13 1 -6 24 9 3.14 1.53 1 18 6 -9 14.40 2.10 1 24 -18 9 7.66 1.67 1 -24 17 7 20.03 1.87 1 17 7 7 10.76 2.09 1 -24 17 4 13.20 1.87 1 17 7 4 12.65 2.06 1 -24 17 1 25.96 2.17 1 -7 24 -1 30.26 2.48 1 17 7 1 23.24 2.01 1 24 -17 -1 26.37 1.84 1 -24 17 -2 22.67 1.95 1 -7 24 2 28.73 2.25 1 24 -17 2 27.11 2.09 1 -7 24 5 0.75 1.51 1 24 -17 5 0.77 1.23 1 -7 24 8 11.79 1.82 1 24 -17 8 12.08 1.73 1 -24 16 8 3.36 1.59 1 16 8 8 2.24 1.58 1 -24 16 5 21.05 1.83 1 16 8 5 21.47 2.00 1 -24 16 2 10.21 1.52 1 -8 24 -2 10.58 1.38 1 16 8 2 11.67 1.93 1 -24 16 -1 14.24 2.07 1 -8 24 1 8.70 2.17 1 24 -16 1 7.04 1.36 1 -8 24 4 29.96 2.26 1 24 -16 4 28.17 1.87 1 -8 24 7 4.04 1.50 1 24 -16 7 12.82 1.81 1 -8 24 10 4.68 1.66 1 15 9 9 -0.15 1.59 1 -24 15 6 25.46 2.06 1 15 9 6 27.20 2.30 1 -24 15 3 9.62 1.51 1 15 9 3 8.49 1.95 1 -24 15 0 83.57 3.29 1 -9 24 0 92.49 3.77 1 15 9 0 84.87 3.34 1 24 -15 0 94.49 3.40 1 -24 15 -3 24.24 2.03 1 -9 24 3 19.08 2.17 1 24 -15 3 23.74 1.94 1 -9 24 6 35.17 2.33 1 24 -15 6 36.22 2.18 1 -9 24 9 13.29 1.79 1 24 -15 9 8.23 1.76 1 14 10 10 0.03 1.39 1 -24 14 7 11.09 1.58 1 14 10 7 12.51 2.10 1 -24 14 4 9.06 1.72 1 14 10 4 6.50 1.66 1 -24 14 1 4.13 1.64 1 -10 24 -1 1.10 1.74 1 14 10 1 2.20 1.75 1 24 -14 -1 6.35 1.13 1 -24 14 -2 14.76 1.92 1 -10 24 2 7.59 1.87 1 24 -14 2 8.87 1.60 1 -10 24 5 12.88 1.88 1 24 -14 5 18.21 1.89 1 -10 24 8 2.62 1.48 1 24 -14 8 1.20 1.30 1 -24 13 8 17.62 1.99 1 13 11 8 15.17 2.11 1 -24 13 5 32.11 2.07 1 -24 13 2 58.62 2.73 1 -11 24 -2 69.76 3.07 1 13 11 2 58.13 3.05 1 -24 13 -1 75.88 3.30 1 -11 24 1 82.53 3.29 1 24 -13 1 92.03 3.52 1 -24 13 -4 5.02 1.54 1 -11 24 4 0.17 1.30 1 24 -13 4 5.38 1.54 1 -11 24 7 30.40 2.11 1 24 -13 7 38.80 2.43 1 -11 24 10 7.38 1.74 1 12 12 9 0.26 1.59 1 -24 12 6 2.72 1.40 1 12 12 6 5.11 1.83 1 -24 12 3 20.20 2.01 1 -12 24 -3 26.97 2.33 1 12 12 3 21.24 2.55 1 -24 12 0 27.95 2.28 1 -12 24 0 29.18 2.38 1 12 12 0 27.69 2.23 1 24 -12 0 34.45 2.09 1 -24 12 -3 22.06 1.94 1 -12 24 3 19.45 1.87 1 -12 24 6 2.06 1.39 1 24 -12 6 5.83 1.59 1 -12 24 9 1.56 1.28 1 24 -12 9 8.72 1.66 1 11 13 10 8.19 1.78 1 -24 11 7 40.12 2.29 1 11 13 7 36.02 2.56 1 -24 11 4 6.20 1.63 1 11 13 4 7.97 1.81 1 -24 11 1 86.66 3.29 1 -13 24 -1 82.96 3.51 1 11 13 1 92.41 3.76 1 -13 24 2 56.93 2.85 1 24 -11 2 53.89 2.60 1 -13 24 5 30.16 2.11 1 24 -11 5 23.32 1.89 1 -13 24 8 7.61 1.52 1 24 -11 8 14.06 1.69 1 -24 10 8 3.51 1.60 1 10 14 8 7.40 1.92 1 -24 10 5 11.88 1.59 1 10 14 5 18.99 2.13 1 -24 10 2 9.52 1.77 1 -14 24 -2 10.16 1.87 1 10 14 2 10.66 2.10 1 -24 10 -1 10.59 1.76 1 -14 24 1 7.94 1.86 1 10 14 -1 14.42 1.62 1 24 -10 1 8.37 1.69 1 -24 10 -4 8.55 2.01 1 -14 24 4 3.86 1.25 1 24 -10 4 5.67 1.61 1 -14 24 7 6.14 1.39 1 24 -10 7 13.36 1.97 1 -14 24 10 1.95 1.50 1 9 15 9 11.73 2.05 1 -24 9 6 34.38 2.21 1 9 15 6 32.22 2.39 1 -24 9 3 21.04 1.82 1 -15 24 -3 26.92 2.06 1 9 15 3 19.21 2.28 1 -24 9 0 92.47 3.45 1 -15 24 0 82.03 3.42 1 9 15 0 99.03 3.95 1 24 -9 0 89.52 3.44 1 -24 9 -3 14.01 2.09 1 -15 24 3 6.83 1.60 1 24 -9 3 14.33 1.66 1 -15 24 6 26.61 2.12 1 15 -24 -6 14.50 1.97 1 24 -9 6 21.67 2.04 1 -15 24 9 2.64 1.33 1 24 -9 9 2.68 1.60 1 8 16 10 -0.68 1.32 1 -24 8 7 5.80 1.54 1 8 16 7 3.28 1.74 1 -24 8 4 27.41 2.10 1 8 16 4 30.23 2.44 1 -24 8 1 6.55 1.79 1 -16 24 -1 6.71 1.79 1 8 16 1 11.39 2.01 1 24 -8 -1 2.99 0.96 1 -16 24 2 13.59 2.11 1 24 -8 2 13.99 1.92 1 -16 24 5 18.12 1.91 1 24 -8 5 24.77 2.11 1 -16 24 8 1.31 1.39 1 16 -24 -8 -2.92 2.02 1 24 -8 8 8.24 1.71 1 -24 7 8 16.52 1.85 1 7 17 8 9.42 1.92 1 -24 7 5 5.02 1.61 1 7 17 5 3.61 1.77 1 -24 7 2 33.86 2.58 1 -17 24 -2 21.41 1.99 1 7 17 2 33.06 2.42 1 -24 7 -1 37.16 2.51 1 -17 24 1 27.49 2.19 1 7 17 -1 30.96 2.06 1 24 -7 1 27.73 2.32 1 -24 7 -4 6.25 1.70 1 -17 24 4 8.12 1.77 1 24 -7 4 12.60 1.89 1 -17 24 7 10.74 1.66 1 17 -24 -7 21.68 2.45 1 24 -7 7 11.36 2.05 1 6 18 9 8.45 1.92 1 24 -6 -9 -2.85 1.80 1 -24 6 6 9.24 1.72 1 6 18 6 7.12 2.01 1 -24 6 3 37.21 2.52 1 6 18 3 39.05 2.65 1 -24 6 0 6.73 1.74 1 -18 24 0 3.19 1.67 1 6 18 0 2.59 1.40 1 24 -6 0 9.55 1.78 1 -24 6 -3 24.86 2.15 1 -18 24 3 30.78 2.12 1 24 -6 3 28.47 2.02 1 -18 24 6 35.94 2.28 1 18 -24 -6 30.67 2.32 1 24 -6 6 42.83 2.56 1 -18 24 9 7.13 1.62 1 18 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1 24 -3 9 1.95 1.49 1 -24 2 7 2.37 1.63 1 2 22 7 3.95 1.58 1 24 -2 -7 15.31 1.94 1 -24 2 4 29.35 2.07 1 2 22 4 21.15 2.13 1 -22 24 -1 75.29 3.41 1 2 22 1 74.32 3.58 1 -24 2 -2 11.95 2.07 1 -22 24 2 1.52 1.69 1 24 -2 2 5.36 1.59 1 -22 24 5 56.45 2.83 1 24 -2 5 61.60 2.89 1 -22 24 8 -2.89 1.21 1 22 -24 -8 3.51 1.93 1 24 -2 8 1.53 1.52 1 1 23 8 1.90 1.67 1 24 -1 -8 43.09 3.17 1 -24 1 5 7.01 1.70 1 1 23 5 -2.11 1.41 1 -24 1 2 6.91 1.72 1 -23 24 -2 13.00 1.93 1 1 23 2 2.97 1.52 1 -23 24 1 1.48 1.51 1 1 23 -1 11.25 1.95 1 24 -1 1 3.43 1.69 1 -23 24 4 2.17 1.55 1 24 -1 4 -1.93 1.36 1 -23 24 7 5.32 1.51 1 24 -1 7 1.72 1.67 1 24 0 -9 34.00 3.28 1 -24 0 6 4.38 1.56 1 0 24 6 -1.84 1.40 1 0 24 3 22.88 2.58 1 -24 0 0 52.79 2.75 1 -24 24 0 55.06 2.85 1 0 24 0 66.23 3.21 1 24 0 0 74.13 3.28 1 -24 0 -3 0.20 1.78 1 -24 24 3 4.60 1.72 1 24 0 3 2.99 1.55 1 -24 24 6 33.42 2.24 1 24 0 6 21.36 2.42 1 -24 24 9 1.64 1.60 1 24 -24 -9 9.29 2.43 1 -25 24 8 4.75 1.60 1 24 1 8 5.95 1.68 1 -25 24 5 15.29 2.08 1 24 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444()4g;4O4f4~4!@O?Nw?N>?N?qN>7N>M>M>M>KM?MQ?L?L?L@Lf@L@L@L:AMsABMAxMAMAMA,NAgNANAN`AN$AO@&O@-OK@(O@O[?LJ?LD?MI?=MW?hMp?M?M?N?4N@fNT@N@N@N@NAOgM>M>M!VACVB@VBpVXBVBVA)WAmWAWAWA%XBUXGBzXBXBX)CXCXCxX-DSX|D#XDWDW&EjWBE&WMEVGEV0EnVE>VDVDUCDUCUCVACWAwWAIWAWBV7BVvBVBVCoVfCbVC]VDbVdDoVDVDVEV9EVIEUCUDVD2V0D^V K@K?UK1KKKL1LV?L@L5LLaK-K b}KpKKK L3!Ld,L,LLK2KpKKKKKlK7K*KVT@L ?LSTOT=L9LKTFT5L0L|ATFTKTOTSTVT9yVUV(VWU!U~UAUUTT+uTeUT@T7TM:TBTWTbTOTTT U<]USUZUO V4=V fVVV=VVV9yVITITlQTIdT*TTT UAU{UUUVFV<hV]VV-U]UV?V-XV~hVnV!kVm]VGV(VV2U?U=tU*BUUHVLV>U!UUwUvOU((UUT-TTTVT$TTT=I|?L?L=mI=eI?L?L=`I=_I?L?L=iI=_I=`I=eI=mI=IG6>HY>OHq>H~>H>Hs>3I]>iI;>I,>I{=Ii=J+=JH|>Hn>HU>I1>:I>SI=gI=iI =yI[=~I=I<|I2HJ>YHg>Hy>H>H GII oG ^GuI`I NG ?GLI8I 3G ?G NG ^G oG GvGmFnhFzFEErE QE; @Eq >E KE hE E> Ed F SF F F 4G G G{ G[ H3 5H UH gH iHc \H- ?HHGGTGvG= ?E PEoEEEFbFFGNGGG HA F| F F gH \H BH H G$ G$ ^G G F sF (F E E zEy WEZ DE= 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NL@Nf@sN@_N@BNANLAMuAMAMAILHiKJKHQGTB@FSBQFHaGHqGQBaFNBrFHGHGKBFFBFyHGHGHGHqGHaGHQG;JFMAMA+JFJFLALzAJFJFLmAL_AIwFJFJFJF+JF;JF H4GHFHFIFDIFwIuFImFIrFI{F 4JFSJFlJF|J#GJ\G}JGoJGWJH7JEHJhH IHIH~IHKIHIHHHHHHHHUHzH HtHGyHG}HGHXGH4G mJGHJ HJ+HI8HJI.HHHHGHGHGHHHHHtHHMHHHHGHGHG IIG2IGYIFIFIFIFIFJF[I~F~IvFIzFIFIFIFJF"J%G,J\G.JG*JGJ HJ>HJ\HIHIHIH55I5k5 6>6q6t6W6/6767H7FP7N7C7.7U7)666_6-66"6F6j6606\666 7M776616X6s6|6$P78>7M7^6jS6n5m5466h5G5555 6#6F6i6OP5R6Rt6O95O(5Ra6RO6O5O5R=6R+6O 5O5O5O(5O95OP5uN58N5N5Mf5M45M4M4M4MW4M%4M3M3/N3kN3N3N3/O3lO3O3O)4O[4P4 P4!P5P 5Ox5O5O5uO58O5N5N5uN5 DO3 O3N3N34TN42N4)NX59N5`N5 M{5N5JN5N5N5O5?O5wO5O5Ok5Oc5 P 5P4P4Oo4O?4O4 O 5O4XO4O4N4Ny4mN`46NK4N;4M04M+4M,4M346AT6'Dd6*D6A6Au6/D65D6A6A66?l6?6?6?7?37?^7@7N@7@7@7A7gA7A7A7Bg7KB=7jB7{B6~BP6=BH66B6B5A5A5CAz76BT7[B(7sB6}B6|B R69B56B 6A5A5eA5A5@5@5N@5@6? 5EA55A6Ac6A6@ 7@o7@7@7@n6?v6?6?6?6@6@@6@6@6 A6SA6A7A7B7=B7_B7tB 7|B@hEzE@@EE@@EE@@@@@@] ?2787R?E#?>7B77+?)2?F7|J74?)2?7+?E#?R?] ? @???Y?5?4?Z?s????*,?PM?ov???@F@{@z@]@:@AAPA-A@@@V@ @1@p@M@@@@D@}@A@? OA6@.@9Z@U??J???I?#4?M'?k%?,?N5/N5K9K9!N5N5~K9K9K9K9K9K9 J]:J(:2J9UJ9J9J9J9K~9KK9{K9 K9K9K:L4:Li:L: L:K;K?;Ki;Kz; AK;/K;J;J;J;hJ;AJ`;"J4; J;I:I:J]: K ;K/;K>;8K5;J;}J:9J:Jc:J,:J/;J; J:J:"J::JU:ZJ*:J:J9J9 K9>K9mK9K9K9K9K9K:'K9XK9}K9K2:K:yK ;]KM;MKm; K;J;9L,I}*H*:L,1L -H*H*%L-L-H*H*K-L-%L-1L -:L,9L,M.]N3mN3%M.4M.~N3N3DM.TM.N3N3fM.TM.DM.4M.%M.M. L.~L.8L.Ko.KC.K.K-sK-uKh-K1-K -#L,EL,L,L,#M,mM,M,M,%N-NN:-jNq-wN-vN-fN.GNJ.Nv.M.M.kM.M.L.xN-rN-]N-:N- N.M.M.FM.L-L-gL-#L-K-K-K-{K-sK{- L.L.Lg.L .L-L1-L,M,)M,#L,YL,L,L,/M,vM,M,M,"N*-GN^-_N-iN-eN.RN4.3N`.N.=B@E@E=B=A@yE@lE=A=A@`E@TE=A=A=A=A=B=Bh<3A7@7Aq@ >f@'>@9>@C>AC>TA:>A(>A>A =B=Bh=B8=B =B>~A#>A=A=A=A=A8=A;"00;L0.;{07;0K;0i;1;>1;h1;1-<1g<1<1<1=1B=1U=1n=,,r,e -!aOQUO1UOU*PUjP UPUP)UQFUQkU/QU3QU*QUQ6VPlVPVPVQPVPWO-WO:WHO617;$1>;g3@6v3F621F;A1O;3M63U6O1X;]1b;3a63U63M6v3F6g3@6W3>6,36 3525252e52452534'34M34x343}43|4 44844d4444444)54Z545454546486j4T6?4h64s63t63k63f6S3>6,36 4864,6\46#4535355_34734(34 +36-36H35{353Z545A44q4444y4444454A54r54545454%6z4E6Q4]6$4m63s63o63e6T3>6>3-6!@)+H)H)G(G(xG(GG(G)F-)FR)F|)F)F)F *F<*Fi*F*F*F*'G*VG*G*G*G*H*6H*THT*jH&*wH)zH)tH)dHh)LH@)+H *>H*6HR*H*G)G)DGV)G8)F6)F 6)!H8) HV)G)G)lG*/GR*F*F*F)F*FG*Fq*F*F*G*3G*cG*G*G*G*H*?Hr*[HG*nH*yH)zHIHIHIIIIIJIII?IIHIHIIIIIJIJIHIHIIIJIJIJIIIIJKpJ&K?J=K JJKINKIHKmI9K>I!KIKHJHJH~JHMJHJHIII*IIUI~IlItIJKwJ KHJ4KJ@KICKI=KzI-KKIK#IJIJHJHxJHIJHJHIIIHnJHRJ#I6J}IJIJI JI JJKJ JRJJJJKJ:KINK'|**''**''**'''''' I&R2&%&#& ,&Z@&]&&&&'T'''Y'4 (T(P^( `( W( C(] &(6 ' ' ' g' /'7 &_ & & j& I&['?'#( ''`'.' ' t' O' )' 't &s &| & &' ' ' '- 'I V'p ,' ' &&]&&q& i&Wi&r&&&  (&55&WL&pl&&&&o/'Vg'4' ''1(t@(?T( ]( [(LQ=OhUKO_ULQLPZOVUhOMULPLPxOEUO>UMPLPLPLPLQLQCLZOIKMJWKmJ(K_J/KzJlK4KM7LeO)LlOK MrJKPJ6KAJT, gT T Ts T- T T mTf FT iTr KTT #T> S2 S/ S7 NSH Sb R R R cR KR> >Rp 2&Gs(I)]&8R1 = 0.0584, wR2 = 0.1567 &HR indices (all data)&7&6R1 = 0.0813, wR2 = 0.1766 &HLargest diff. peak and hole&5 0.821 and -0.349 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 1. 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 Co(1) 6548(1) 6749(1) 6870(1) 27(1) Si(1) 6409(1) 6339(1) 9491(1) 35(1) B(1) 7519(4) 8221(4) 5069(4) 31(1) N(1) 8293(2) 6854(3) 6404(3) 29(1) N(2) 8512(2) 7647(3) 5644(3) 30(1) N(3) 6510(3) 6521(3) 5201(3) 35(1) N(4) 7012(3) 7315(3) 4552(3) 28(1) N(5) 5931(3) 8384(3) 6784(3) 32(1) N(6) 6514(3) 8902(3) 5909(3) 30(1) N(7) 6109(4) 6067(3) 8235(3) 35(1) C(1) 9326(3) 6375(3) 6660(4) 35(1) C(2) 10219(3) 6885(4) 6054(4) 46(1) C(3) 9687(3) 7658(4) 5424(4) 38(1) C(4) 9413(4) 5411(4) 7384(4) 42(1) C(5) 9704(5) 4347(4) 6688(5) 66(2) C(6) 10297(5) 5421(5) 8129(5) 63(2) C(7) 10224(4) 8419(4) 4607(5) 57(2) C(8) 6261(3) 5823(4) 4485(4) 39(1) C(9) 6586(4) 6160(4) 3416(4) 41(1) C(10) 7067(3) 7093(3) 3480(4) 33(1) C(11) 5687(3) 4813(4) 4867(4) 38(1) C(12) 6188(3) 4286(3) 5836(4) 33(1) C(13) 6047(3) 3963(3) 3905(4) 34(1) C(14) 7657(4) 7724(4) 2574(4) 39(1) C(15) 5107(3) 9163(4) 7370(4) 35(1) C(16) 5175(3) 10178(4) 6875(4) 40(1) C(17) 6060(3) 9989(3) 5954(4) 34(1) C(18) 4290(4) 8887(4) 8378(4) 48(1) C(19) 3269(6) 8437(6) 8085(6) 95(3) C(20) 3825(6) 9842(5) 9148(5) 75(2) C(21) 6479(4) 10791(4) 5127(5) 48(1) C(22) 7292(4) 7471(4) 9311(4) 43(1) C(23) 5059(4) 6795(4) 10584(4) 50(1) C(24) 7259(4) 5121(4) 10088(4) 53(1) C(25) 1816(4) 8223(5) 1473(5) 63(2) C(26) 2262(5) 8879(6) 2076(5) 73(2) C(27) 1664(7) 9911(7) 2358(5) 81(2) C(28) 562(7) 10283(6) 2055(6) 84(2) C(29) 144(5) 9583(5) 1417(5) 65(2) C(30) 745(4) 8567(5) 1118(4) 53(1) C(31) 328(5) 7828(5) 399(5) 72(2) ________________________________________________________________ &E &J2 &F &W76 &!Table 3. Bond lengths [&GA] and angles [&^o&0] for 1.&H &C _____________________________________________________________________________ &E &D Co(1)-N(7) 1.898(4) Co(1)-N(5) 2.030(3) Co(1)-N(1) 2.043(3) Co(1)-N(3) 2.097(3) Si(1)-N(7) 1.707(4) Si(1)-C(22) 1.870(4) Si(1)-C(24) 1.872(5) Si(1)-C(23) 1.885(4) B(1)-N(2) 1.537(6) B(1)-N(6) 1.547(5) B(1)-N(4) 1.556(5) N(1)-C(1) 1.341(5) N(1)-N(2) 1.369(5) N(2)-C(3) 1.354(5) N(3)-C(8) 1.354(5) N(3)-N(4) 1.397(5) N(4)-C(10) 1.347(5) N(5)-C(15) 1.348(5) N(5)-N(6) 1.378(5) N(6)-C(17) 1.353(5) C(1)-C(2) 1.406(7) C(1)-C(4) 1.477(7) C(2)-C(3) 1.360(7) C(3)-C(7) 1.496(7) C(4)-C(6) 1.513(7) C(4)-C(5) 1.536(6) C(8)-C(9) 1.383(6) C(8)-C(11) 1.546(6) C(9)-C(10) 1.381(6) C(10)-C(14) 1.487(6) C(11)-C(12) 1.518(6) C(11)-C(13) 1.548(5) C(11)-C(11)#1 1.566(7) C(15)-C(16) 1.394(6) C(15)-C(18) 1.497(7) C(16)-C(17) 1.380(6) C(17)-C(21) 1.489(6) C(18)-C(20) 1.488(7) C(18)-C(19) 1.509(8) C(25)-C(26) 1.345(8) C(25)-C(30) 1.398(7) C(26)-C(27) 1.359(9) C(27)-C(28) 1.408(10) C(28)-C(29) 1.391(9) C(29)-C(30) 1.347(7) C(30)-C(31) 1.488(7) &E &D N(7)-Co(1)-N(5) 116.87(16) N(7)-Co(1)-N(1) 116.57(16) N(5)-Co(1)-N(1) 95.73(13) N(7)-Co(1)-N(3) 138.58(14) N(5)-Co(1)-N(3) 91.26(14) N(1)-Co(1)-N(3) 87.75(13) N(7)-Si(1)-C(22) 107.6(2) N(7)-Si(1)-C(24) 113.1(2) C(22)-Si(1)-C(24) 109.1(2) N(7)-Si(1)-C(23) 114.4(2) C(22)-Si(1)-C(23) 107.8(2) C(24)-Si(1)-C(23) 104.7(2) N(2)-B(1)-N(6) 110.6(4) N(2)-B(1)-N(4) 107.9(3) N(6)-B(1)-N(4) 108.7(3) C(1)-N(1)-N(2) 107.9(3) C(1)-N(1)-Co(1) 137.6(3) N(2)-N(1)-Co(1) 114.4(2) C(3)-N(2)-N(1) 109.0(3) C(3)-N(2)-B(1) 130.6(4) N(1)-N(2)-B(1) 119.6(3) C(8)-N(3)-N(4) 105.5(4) C(8)-N(3)-Co(1) 142.9(3) N(4)-N(3)-Co(1) 111.3(2) C(10)-N(4)-N(3) 109.9(3) C(10)-N(4)-B(1) 128.5(4) N(3)-N(4)-B(1) 121.4(3) C(15)-N(5)-N(6) 106.9(3) C(15)-N(5)-Co(1) 138.3(3) N(6)-N(5)-Co(1) 114.8(2) C(17)-N(6)-N(5) 109.7(3) C(17)-N(6)-B(1) 130.7(4) N(5)-N(6)-B(1) 119.6(3) Si(1)-N(7)-Co(1) 128.7(2) N(1)-C(1)-C(2) 108.0(4) N(1)-C(1)-C(4) 121.5(4) C(2)-C(1)-C(4) 130.2(4) C(3)-C(2)-C(1) 106.9(4) N(2)-C(3)-C(2) 108.1(4) N(2)-C(3)-C(7) 122.5(4) C(2)-C(3)-C(7) 129.4(4) C(1)-C(4)-C(6) 112.8(4) C(1)-C(4)-C(5) 110.0(4) C(6)-C(4)-C(5) 110.9(4) N(3)-C(8)-C(9) 110.1(4) N(3)-C(8)-C(11) 122.4(4) C(9)-C(8)-C(11) 127.4(3) C(10)-C(9)-C(8) 106.7(4) N(4)-C(10)-C(9) 107.8(4) N(4)-C(10)-C(14) 123.1(4) C(9)-C(10)-C(14) 128.9(4) C(12)-C(11)-C(8) 109.9(3) C(12)-C(11)-C(13) 107.3(4) C(8)-C(11)-C(13) 107.1(4) C(12)-C(11)-C(11)#1 113.1(5) C(8)-C(11)-C(11)#1 108.7(5) C(13)-C(11)-C(11)#1 110.5(4) N(5)-C(15)-C(16) 109.1(4) N(5)-C(15)-C(18) 121.5(4) C(16)-C(15)-C(18) 129.4(4) C(17)-C(16)-C(15) 106.8(4) N(6)-C(17)-C(16) 107.5(4) N(6)-C(17)-C(21) 123.8(4) C(16)-C(17)-C(21) 128.7(4) C(20)-C(18)-C(15) 112.7(4) C(20)-C(18)-C(19) 109.4(4) C(15)-C(18)-C(19) 111.4(5) C(26)-C(25)-C(30) 122.1(6) C(25)-C(26)-C(27) 119.8(6) C(26)-C(27)-C(28) 120.3(5) C(29)-C(28)-C(27) 117.8(6) C(30)-C(29)-C(28) 121.9(6) C(29)-C(30)-C(25) 118.0(5) C(29)-C(30)-C(31) 122.3(5) C(25)-C(30)-C(31) 119.7(5) &E &J0 &C _____________________________________________________________________________ &E &J3 &HSymmetry transformations used to generate equivalent atoms:&N &C #1 -x+1,-y+1,-z+1 &E &F &W72 &!Table 4. Anisotropic displacement parameters [&GA&^2&0 x 10&^3&0] for 1.&NThe anisotropic displacement factor exponent takes the form:&N -2&Gp&^2&0 [ (ha&^*&0)&^2&0U&v11&0 + ... + 2hka&^*&0b&^*&0U&v12&0 ]&N &C _______________________________________________________________________ &E &J2 &C U11 U22 U33 U23 U13 U12 _______________________________________________________________________ &E &C Co(1) 34(1) 29(1) 21(1) 3(1) -8(1) -12(1) Si(1) 40(1) 41(1) 24(1) 1(1) -7(1) -7(1) B(1) 38(2) 30(2) 27(3) 4(2) -4(2) -17(2) N(1) 31(2) 29(2) 28(2) -1(2) -6(1) -7(1) N(2) 31(2) 29(2) 31(2) -3(2) -3(1) -13(1) N(3) 49(2) 40(2) 23(2) 6(2) -9(2) -28(2) N(4) 37(2) 34(2) 19(2) 8(2) -7(1) -18(1) N(5) 35(2) 31(2) 29(2) 11(2) -4(2) -6(1) N(6) 34(2) 27(2) 30(2) 4(2) -10(1) -6(1) N(7) 51(2) 35(2) 25(2) 9(2) -9(2) -21(2) C(1) 38(2) 33(2) 30(3) -7(2) -9(2) 5(2) C(2) 28(2) 58(3) 49(3) -9(3) -6(2) -4(2) C(3) 33(2) 39(2) 40(3) -6(2) 2(2) -14(2) C(4) 45(2) 41(3) 36(3) 0(2) -9(2) 6(2) C(5) 88(4) 43(3) 64(4) -6(3) -29(3) 9(3) C(6) 66(3) 71(4) 52(4) 1(3) -27(3) 3(3) C(7) 43(2) 60(3) 70(4) 7(3) -4(2) -26(2) C(8) 36(2) 47(3) 38(3) -7(2) -12(2) -14(2) C(9) 52(2) 57(3) 19(2) 5(2) -12(2) -23(2) C(10) 39(2) 38(2) 23(3) 8(2) -6(2) -13(2) C(11) 40(2) 43(2) 30(3) -3(2) -10(2) -3(2) C(12) 35(2) 28(2) 43(3) 6(2) -20(2) -9(2) C(13) 30(2) 28(2) 42(3) -6(2) -2(2) -7(2) C(14) 43(2) 52(3) 23(3) 16(2) -5(2) -12(2) C(15) 32(2) 36(2) 35(3) 6(2) -5(2) -1(2) C(16) 36(2) 34(2) 47(3) 5(2) -8(2) 1(2) C(17) 39(2) 29(2) 40(3) 10(2) -17(2) -10(2) C(18) 45(2) 46(3) 42(3) 16(3) 4(2) 8(2) C(19) 94(4) 122(6) 66(5) -21(5) 41(4) -70(4) C(20) 99(4) 78(4) 39(4) -1(4) 5(3) -9(3) C(21) 54(2) 31(2) 61(4) 18(3) -15(2) -14(2) C(22) 47(2) 52(3) 32(3) -11(2) -10(2) -14(2) C(23) 50(2) 65(3) 31(3) 9(3) 1(2) -8(2) C(24) 65(3) 57(3) 34(3) 8(3) -18(2) 6(2) C(25) 50(3) 84(4) 54(4) -2(3) 1(2) -17(3) C(26) 62(3) 116(6) 48(4) 0(4) -3(3) -40(3) C(27) 114(5) 110(6) 43(4) 17(4) -23(4) -71(5) C(28) 141(6) 62(4) 51(4) 12(4) -12(4) -32(4) C(29) 73(3) 65(4) 55(4) 8(3) -9(3) -7(3) C(30) 53(3) 75(4) 37(3) 3(3) -2(2) -30(2) C(31) 70(3) 81(4) 71(5) -9(4) -4(3) -35(3) _______________________________________________________________________ &E &J3 &F &W64 &!Table 5. Hydrogen coordinates ( x 10&^4&0) and isotropic displacement parameters (&GA&^2&0 x 10&^3&0) for 1.&H &C ________________________________________________________________ &E &J2 &C x y z U(eq) ________________________________________________________________ &E &C H(1) 7840(30) 8770(30) 4420(30) 9(8) H(2) 5770(40) 5710(40) 8320(50) 49(18) H(2A) 11038 6721 6079 55 H(4A) 8619 5431 7862 51 H(5A) 9121 4359 6212 98 H(5B) 9683 3714 7176 98 H(5C) 10494 4289 6234 98 H(6A) 10082 6098 8578 94 H(6B) 11088 5389 7682 94 H(6C) 10294 4784 8612 94 H(7A) 11081 8293 4570 85 H(7B) 9887 9181 4836 85 H(7C) 10055 8280 3881 85 H(9A) 6495 5817 2764 49 H(12A) 5979 4805 6461 50 H(12B) 7050 4093 5629 50 H(12C) 5859 3620 6043 50 H(13A) 5736 4277 3263 50 H(13B) 5722 3299 4128 50 H(13C) 6910 3776 3716 50 H(14A) 7903 8349 2885 59 H(14B) 7105 7993 2083 59 H(14C) 8352 7246 2157 59 H(16A) 4703 10866 7123 48 H(18A) 4747 8301 8775 58 H(19A) 3574 7795 7594 142 H(19B) 2792 9003 7713 142 H(19C) 2780 8219 8757 142 H(20A) 4487 10126 9351 113 H(20B) 3334 9608 9811 113 H(20C) 3348 10420 8788 113 H(21A) 7120 10406 4566 71 H(21B) 6768 11355 5493 71 H(21C) 5824 11139 4777 71 H(22A) 8002 7254 8746 64 H(22B) 7524 7612 10009 64 H(22C) 6814 8139 9084 64 H(23A) 4582 6212 10700 75 H(23B) 4589 7463 10347 75 H(23C) 5303 6947 11273 75 H(24A) 7979 4833 9559 80 H(24B) 6771 4550 10248 80 H(24C) 7472 5343 10770 80 H(25A) 2241 7503 1282 76 H(26A) 2993 8623 2303 88 H(27A) 1992 10385 2762 98 H(28A) 117 10989 2280 101 H(29A) -586 9828 1185 78 H(31A) -428 8191 222 108 H(31B) 225 7142 783 108 H(31C) 913 7666 -283 108 ________________________________________________________________ &E [AI]C.A2.0 ]B\ND.S/]SLXI\CXINE-+LIpd=a|s>.RRTCJ /GOMMM]MD1?_:70/BAO\WW4!17.000-0>>& 0!9 Tyiu9tucp(vobbYXe|on #!---**+3(+;==.*3$<==,-*3<)=-3-(<=====0#8/ &6 0> *"%($1$ Cldpeji~w0dyne!tesew0ql|bd`YSa~0vrs>B:\fb`~pvLsu~3$Dgrz^van!"@bsw 0006:5.*N* X5.#I 10&Ympai.!% Akgnp0 5ZN4^+="3%Rqdz}x11Ptgtuc490=!# "& 1.<92)?0% >?'"10>?( 0# #(9$#.0 ;' 1 -;'!0!5 86 #10003 9.#5" -(9./> 9&+,(0 .!' 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' 9 ;:#8/0" 8>?19019300# =>3'#0!"-7#0 $799&760 96 02('/396 =>%&, 30# "&41$.1 760%! 8 2#!=.;(03;(=5 1112&>(#2819#*&41&'* 602. *%2$?:'2+0#*1>&9812331<+ =>6$&0&"-6$4 $<88$0>0#5;&2''!/97=  44020#Rwjm1).31&-0"WLS|c4$4Lpvp -]vr|'1<2c11333 .E/ -4~Cs, 6%<'R~323G}xi, 1wY!O%dI=e'>&9R;.Saco#Ca~m4BdB3GkI2OgD?[~L1BoY TmG460003.2&02"."'0<0"& >'7$8%,*<& -0-1+(#1.!112*!8. 0- 1"!& 69,'?(;2"?>21+ != /5! 0<,$.')2&.1/06-& 1>,44!/.0-&!3''/8&$$1052#&1)330<03.4'01)."";60! 7 6+20'+0( -0$7;$59. 5 0* 2.$#- 1"7+ 73-/?&78$7>12! !=)>9+ 1=&$.-"2'.1-<9(' 2?.35 )'9), 0. ,;%"$1072!%1)500<0>/3$02!.'"0?0 & ?(0#5$/$4& 250%3.@crX%$7.+!: 1U_Mjb 7'Wtvp& 0Cuwb3%,3$2.:Ls/59Zlhy)0 wI1]1v_>b#:54C/huwo`0]m`} T|@7CmI4Qr[0#??*'00'(4.!) 1$9) 8!">?4& 0!1Oot.Qwg ?8<5!?06Mqwhv59 Bji# 0Saf~09,1s'0 2&.3.L02:&~Si*50 !#]a6-1Jkjt)7 d[>Q%t]/s**0 @3 jwwo|<\y}w}3SbV2WqY WbT6TmX1B|W'KmJ3%1= 0.#&0-#??4"/0850>6611 7" >/1=>%2)03 1$0 3#>;"7>0!&> 00 0.150-!=%"( 30.#$$)3%.0'2=0#& 8"0!;?+<& 34%>31>0 1)>9'00 9'> 20 6 520-#'0 1>78),1030>>540 8! 4* =>&6.0<# 2!8 2)>9#0>3!.>'60 0.107-!<$#"$40.!"$%2$.0'6<0") <#0#=?-?$ 15(>4*50 )>8&00 8#,%00 ( ::0- %01!>-)6 1346*/;52 8025' 0>= &0.& 3"7 276'064!16)241 -229-!>'%-%?0. #&$0&.2 7<0&# > 1'>?'>+#14 >2'52 (>7"32 8%,&61'2+ 520+ #0 17/#=+1690+ 865 8317$ 0/4 !0+% 4#1 ':6?*998%<=&671 ,252 =7$$,$;0.! $89%.3&0=0!$ 9 1'8>)7 )17!>2%>0 < <7+31 8$"#11%'! :50)" 0 #:; 4-2041/*453 8347 0>6$)0($ 0'2 '499 6>2$9>&87 )'29= =6#'(!;0# "'18".4"590&% 9 0&=>*9-'1?(<2/32 (7'#35 8++ 12!,/ 510' %0 "=<2)*2252>=<62 8' 3$ 0>!0.09 -0'0 3(>6#3>2%,>$71 0/319 =9"!."40# #"17".0"460"% ;)0#:>'8& 18$>#"=0 1">''00 93++30 &" 410* %0 %6>3)-2313>=662 8& 0' 0>"2.1= -0 0 3">9#2>2#(>%30 0.3:1 =;)0$)30. #"56 .03060"! 8'0$?>*;$ 9)>+#60 &>&"00 8;-/20 $/ 900/ &01#9>3'/3198>9<93 9 9" 0>!5'01 0!1 3'>6#5>0& >"39 0.3?6 =:(0&)10. $!14(.03360"! :&0$>>+:" 18$>! :0 1">,&00 95+ 20  #& 3<0( "01)776(&32$2>7836 9" 4& 0>$6%0< 0 1 3#>>#0>0*%>!92 0.307 ==%0+"20. $!53%.034>0!( =)0$;>&= 7(>,#20 %/$$00 8?'#10  $" 2=0,"%05%=72#(30*0>809710# 1' 0>'5 0> 0%1 4'>=#8>0& > 77 0/475 =<#0*$50. "!62$.037:0!& :#0#;>+?( 28(/%*40 1(- '00 (5, 60 &% 30' !07$=<9) &l0o5c1x(0u(s0p16.66h8.5v0s0b0T Table 6. Observed and calculated structure factors for 1 Page 1 h k l 10Fo 10Fc 10s h k l 10Fo 10Fc 10s h k l 10Fo 10Fc 10s h k l 10Fo 10Fc 10s h k l 10Fo 10Fc 10s 2 0 0 277 233 2 5 3 0 107 80 5 12 6 0 165 166 7 2 10 0 26 27 26 -7-12 1 112 97 8 4 0 0 420 400 3 6 3 0 417 412 3 13 6 0 110 108 8 3 10 0 93 121 9 -6-12 1 197 197 3 5 0 0 372 365 3 7 3 0 413 403 7 14 6 0 26 33 25 4 10 0 73 75 6 -5-12 1 185 179 6 6 0 0 502 530 3 8 3 0 345 345 6 -11 7 0 127 139 8 5 10 0 318 318 2 -4-12 1 218 227 4 7 0 0 396 411 7 9 3 0 31 11 30 -10 7 0 134 128 7 6 10 0 101 99 4 -3-12 1 216 198 7 8 0 0 180 175 5 10 3 0 65 59 9 -9 7 0 132 121 7 7 10 0 114 120 8 -2-12 1 209 199 4 9 0 0 58 51 10 11 3 0 152 151 6 -8 7 0 113 126 7 8 10 0 180 188 6 4-12 1 131 130 9 10 0 0 220 226 5 12 3 0 0 11 1 -7 7 0 117 113 7 9 10 0 154 150 7 5-12 1 86 82 11 11 0 0 35 49 21 13 3 0 75 69 12 -6 7 0 77 63 8 10 10 0 25 13 25 6-12 1 92 82 12 12 0 0 74 87 10 14 3 0 110 113 8 -5 7 0 52 53 12 11 10 0 144 147 8 7-12 1 25 48 25 13 0 0 129 118 7 -13 4 0 49 48 20 -4 7 0 101 95 5 12 10 0 126 108 9 -11-11 1 173 169 8 14 0 0 66 75 13 -12 4 0 8 26 8 -3 7 0 20 37 19 -7 11 0 0 26 1 -10-11 1 90 81 11 -14 1 0 97 92 10 -11 4 0 134 133 4 -2 7 0 106 98 10 -6 11 0 37 51 33 -9-11 1 66 77 14 -13 1 0 0 7 1 -10 4 0 61 56 6 -1 7 0 150 158 3 -5 11 0 45 47 22 -8-11 1 150 132 7 -12 1 0 85 87 6 -9 4 0 76 54 5 0 7 0 0 12 1 -4 11 0 93 99 9 -7-11 1 97 93 8 -11 1 0 245 262 6 -8 4 0 213 220 2 1 7 0 73 71 72 -3 11 0 62 73 13 -6-11 1 0 8 1 -10 1 0 71 59 9 -7 4 0 581 600 2 2 7 0 236 251 3 2 11 0 53 59 19 -5-11 1 356 360 4 -9 1 0 183 203 5 -6 4 0 53 48 4 3 7 0 77 76 6 3 11 0 16 25 16 -4-11 1 239 236 3 -8 1 0 198 238 5 -5 4 0 428 458 9 4 7 0 0 17 1 4 11 0 0 13 1 -3-11 1 34 23 16 -7 1 0 177 183 5 -4 4 0 741 784 2 5 7 0 190 195 3 5 11 0 54 49 7 -2-11 1 187 187 6 -6 1 0 18 41 18 -3 4 0 272 286 4 6 7 0 188 199 5 6 11 0 139 141 4 3-11 1 66 55 12 -5 1 0 570 599 3 -2 4 0 347 287 10 7 7 0 198 196 6 7 11 0 9 38 8 4-11 1 103 82 8 -4 1 0 660 729 3 -1 4 0 1016 1008 2 8 7 0 142 137 7 8 11 0 45 27 21 5-11 1 0 15 1 -3 1 0 690 738 2 0 4 0 271 268 7 9 7 0 137 127 7 9 11 0 64 43 13 6-11 1 18 11 17 -2 1 0 664 657 5 1 4 0 108 114 19 10 7 0 193 186 6 10 11 0 118 119 9 8-11 1 0 14 1 -1 1 0 1317 1314 5 2 4 0 262 275 3 11 7 0 146 150 7 11 11 0 47 38 24 -12-10 1 112 120 9 0 1 0 267 262 3 3 4 0 699 690 12 12 7 0 48 61 17 12 11 0 0 41 1 -11-10 1 44 48 22 1 1 0 1062 1044 9 4 4 0 248 243 3 13 7 0 102 91 9 -7 12 0 28 56 28 -10-10 1 121 125 9 2 1 0 860 850 3 5 4 0 266 295 3 14 7 0 52 29 18 -6 12 0 69 54 14 -9-10 1 287 285 7 3 1 0 494 475 2 6 4 0 266 271 4 -11 8 0 0 34 1 -5 12 0 0 44 1 -8-10 1 193 192 7 4 1 0 85 70 5 7 4 0 130 134 6 -10 8 0 44 54 22 -4 12 0 36 10 35 -7-10 1 47 63 15 5 1 0 560 582 3 8 4 0 152 139 6 -9 8 0 149 161 7 3 12 0 61 65 7 -6-10 1 353 350 3 6 1 0 134 135 4 9 4 0 233 244 6 -8 8 0 118 120 8 4 12 0 181 187 4 -5-10 1 300 311 2 7 1 0 37 61 13 10 4 0 144 147 6 -7 8 0 41 29 20 5 12 0 78 69 6 -4-10 1 148 153 4 8 1 0 215 218 5 11 4 0 38 15 20 -6 8 0 245 278 5 6 12 0 131 123 4 -3-10 1 219 213 3 9 1 0 233 218 5 13 4 0 27 62 26 -5 8 0 153 143 6 7 12 0 37 31 23 -2-10 1 251 248 3 10 1 0 206 214 6 14 4 0 56 14 15 -4 8 0 155 176 5 8 12 0 80 66 12 -1-10 1 141 136 10 11 1 0 120 106 6 -12 5 0 152 143 7 -3 8 0 148 124 3 9 12 0 66 69 14 3-10 1 77 63 10 13 1 0 89 81 8 -11 5 0 50 56 14 -2 8 0 42 30 20 10 12 0 49 56 22 4-10 1 68 70 11 14 1 0 28 40 28 -10 5 0 50 75 14 -1 8 0 235 242 3 11 12 0 13 22 12 5-10 1 151 149 7 -14 2 0 32 15 31 -9 5 0 242 262 6 0 8 0 0 11 1 -6 13 0 10 44 10 6-10 1 38 49 25 -13 2 0 114 111 6 -8 5 0 317 334 6 1 8 0 146 130 5 -5 13 0 0 35 1 7-10 1 11 8 11 -12 2 0 179 171 5 -7 5 0 46 30 13 2 8 0 100 100 6 3 13 0 59 21 13 8-10 1 20 7 20 -11 2 0 160 155 3 -6 5 0 440 463 4 3 8 0 11 13 11 4 13 0 141 120 8 9-10 1 0 6 1 -10 2 0 173 177 4 -5 5 0 590 616 7 4 8 0 133 143 3 5 13 0 152 143 4 -13 -9 1 63 79 14 -9 2 0 201 215 4 -4 5 0 202 217 2 5 8 0 223 222 3 6 13 0 0 8 1 -12 -9 1 89 105 11 -8 2 0 327 343 3 -3 5 0 357 328 8 6 8 0 101 96 4 7 13 0 34 33 24 -11 -9 1 137 133 8 -7 2 0 229 209 3 -2 5 0 839 790 19 7 8 0 250 257 6 8 13 0 102 83 10 -10 -9 1 164 179 7 -6 2 0 470 497 4 -1 5 0 93 87 4 8 8 0 214 214 6 9 13 0 129 121 10 -9 -9 1 26 40 26 -5 2 0 649 701 5 0 5 0 44 12 7 9 8 0 112 104 8 10 13 0 0 37 1 -8 -9 1 201 193 6 -4 2 0 468 505 1 1 5 0 395 383 4 10 8 0 47 42 16 2 14 0 24 7 23 -7 -9 1 355 372 7 -3 2 0 297 297 1 3 5 0 284 299 2 11 8 0 157 148 7 3 14 0 110 93 7 -6 -9 1 225 231 5 -2 2 0 1223 1228 7 4 5 0 114 89 3 13 8 0 110 121 9 4 14 0 112 114 6 -5 -9 1 244 266 3 -1 2 0 1162 1230 13 5 5 0 148 151 4 -10 9 0 113 115 10 5 14 0 54 47 12 -4 -9 1 412 418 6 0 2 0 180 176 5 6 5 0 77 81 6 -9 9 0 93 75 11 6 14 0 77 82 9 -3 -9 1 18 16 18 1 2 0 873 841 4 7 5 0 85 75 7 -8 9 0 32 59 31 7 14 0 92 81 7 -2 -9 1 22 6 21 2 2 0 113 95 4 8 5 0 184 169 6 -7 9 0 160 178 6 8 14 0 60 59 16 -1 -9 1 261 271 4 3 2 0 125 100 4 9 5 0 31 32 31 -6 9 0 226 237 5 9 14 0 0 52 1 0 -9 1 186 179 5 4 2 0 399 401 3 10 5 0 87 91 8 -5 9 0 0 15 1 2 15 0 102 93 19 1 -9 1 0 1 1 5 2 0 387 390 3 11 5 0 193 202 6 -4 9 0 0 14 1 3 15 0 74 67 8 2 -9 1 107 106 8 6 2 0 0 14 1 12 5 0 52 49 14 -3 9 0 141 132 6 4 15 0 42 14 41 3 -9 1 109 123 7 7 2 0 247 249 5 13 5 0 115 131 8 -2 9 0 63 65 14 5 15 0 104 118 18 4 -9 1 83 72 9 8 2 0 327 321 6 14 5 0 196 205 7 -1 9 0 27 24 27 6 15 0 37 69 37 5 -9 1 113 118 7 9 2 0 12 35 12 -12 6 0 136 113 8 0 9 0 267 255 4 7 15 0 0 6 1 6 -9 1 222 251 5 10 2 0 67 60 9 -11 6 0 0 21 1 1 9 0 84 74 12 -6-15 1 83 83 9 7 -9 1 20 3 19 11 2 0 192 207 6 -10 6 0 11 33 11 2 9 0 18 10 17 -5-15 1 0 18 1 8 -9 1 0 30 1 12 2 0 106 95 8 -9 6 0 132 141 7 3 9 0 72 59 7 -4-15 1 150 148 5 9 -9 1 65 78 14 13 2 0 36 19 25 -8 6 0 65 46 11 4 9 0 250 248 3 -3-15 1 142 144 6 10 -9 1 26 32 26 14 2 0 59 54 13 -7 6 0 190 199 6 5 9 0 0 9 1 -2-15 1 28 31 28 -13 -8 1 0 26 1 -13 3 0 79 75 11 -6 6 0 258 275 4 6 9 0 136 145 6 -1-15 1 75 93 9 -12 -8 1 119 115 8 -12 3 0 58 54 9 -5 6 0 86 64 8 7 9 0 174 169 6 -6-14 1 30 48 29 -11 -8 1 147 154 7 -11 3 0 74 68 9 -4 6 0 185 169 3 8 9 0 0 28 1 -5-14 1 174 171 7 -10 -8 1 115 109 8 -10 3 0 172 179 4 -3 6 0 350 337 4 9 9 0 56 74 14 -4-14 1 172 166 5 -9 -8 1 167 157 6 -9 3 0 86 86 5 -2 6 0 78 30 7 10 9 0 214 207 7 -3-14 1 34 26 21 -8 -8 1 265 244 6 -8 3 0 55 51 10 -1 6 0 124 110 3 11 9 0 55 22 15 -2-14 1 141 134 9 -7 -8 1 197 201 6 -7 3 0 370 386 4 0 6 0 412 422 3 12 9 0 59 47 15 -10-13 1 67 86 18 -6 -8 1 402 404 4 -6 3 0 627 656 2 1 6 0 191 196 16 13 9 0 0 33 1 -9-13 1 141 122 9 -5 -8 1 423 422 2 -5 3 0 247 266 2 2 6 0 32 35 31 -9 10 0 0 22 1 -8-13 1 63 23 16 -4 -8 1 165 161 3 -4 3 0 438 431 4 3 6 0 29 22 9 -8 10 0 75 54 12 -6-13 1 117 121 8 -3 -8 1 58 58 6 -3 3 0 593 629 2 4 6 0 236 245 6 -7 10 0 91 95 9 -5-13 1 213 200 4 -2 -8 1 45 49 7 -2 3 0 84 100 4 5 6 0 94 97 3 -6 10 0 39 33 21 -4-13 1 115 129 7 -1 -8 1 217 200 10 -1 3 0 1131 1077 3 6 6 0 75 79 7 -5 10 0 159 153 6 -3-13 1 238 245 4 0 -8 1 67 75 7 0 3 0 648 591 2 7 6 0 111 115 7 -4 10 0 0 8 1 -2-13 1 177 181 4 1 -8 1 77 71 7 1 3 0 200 179 49 8 6 0 44 26 14 -3 10 0 90 75 10 5-13 1 96 91 11 2 -8 1 223 227 3 2 3 0 41 36 4 9 6 0 83 59 9 -2 10 0 76 75 34 -11-12 1 53 37 21 3 -8 1 127 124 6 3 3 0 175 181 2 10 6 0 199 201 6 0 10 0 24 6 24 -10-12 1 117 108 10 4 -8 1 0 16 1 4 3 0 710 698 3 11 6 0 136 113 7 1 10 0 252 264 6 -8-12 1 98 124 9 5 -8 1 42 10 15 Table 6. Observed and calculated structure factors for 1 Page 2 h k l 10Fo 10Fc 10s h k l 10Fo 10Fc 10s h k l 10Fo 10Fc 10s h k l 10Fo 10Fc 10s h k l 10Fo 10Fc 10s 6 -8 1 66 46 9 -9 -4 1 101 97 7 -6 -1 1 124 112 5 0 2 1 739 758 14 5 5 1 247 233 2 7 -8 1 157 145 6 -8 -4 1 175 171 5 -4 -1 1 769 745 3 1 2 1 1053 1026 4 6 5 1 581 586 3 8 -8 1 37 23 24 -7 -4 1 242 249 5 -3 -1 1 518 476 3 2 2 1 785 781 7 7 5 1 108 100 6 9 -8 1 40 44 22 -6 -4 1 134 145 5 -2 -1 1 780 761 3 3 2 1 716 711 3 8 5 1 183 196 5 10 -8 1 95 64 9 -5 -4 1 48 49 9 0 -1 1 961 917 3 4 2 1 356 352 2 9 5 1 424 437 7 11 -8 1 31 21 30 -4 -4 1 254 225 3 1 -1 1 848 880 5 5 2 1 83 56 5 10 5 1 78 89 8 -13 -7 1 62 43 13 -3 -4 1 597 550 4 2 -1 1 44 66 5 6 2 1 510 505 3 11 5 1 114 113 7 -12 -7 1 138 147 7 -2 -4 1 334 324 3 3 -1 1 598 613 3 7 2 1 221 254 5 12 5 1 106 111 8 -11 -7 1 112 103 8 -1 -4 1 21 33 21 4 -1 1 666 710 14 8 2 1 0 31 1 13 5 1 153 145 7 -10 -7 1 335 341 7 0 -4 1 642 621 3 5 -1 1 121 116 8 9 2 1 186 192 5 14 5 1 106 97 10 -9 -7 1 259 261 6 1 -4 1 70 77 3 6 -1 1 285 260 2 11 2 1 14 32 14 -12 6 1 0 25 1 -8 -7 1 184 196 6 2 -4 1 210 235 4 7 -1 1 292 309 5 12 2 1 146 145 6 -11 6 1 94 98 10 -7 -7 1 399 397 7 3 -4 1 394 435 2 8 -1 1 189 169 5 13 2 1 26 23 26 -10 6 1 83 65 10 -6 -7 1 307 307 4 4 -4 1 45 47 5 9 -1 1 119 112 6 14 2 1 10 3 10 -9 6 1 0 6 1 -5 -7 1 218 228 4 5 -4 1 60 66 5 10 -1 1 187 181 5 -13 3 1 0 4 1 -8 6 1 168 171 6 -4 -7 1 345 341 3 6 -4 1 409 401 3 11 -1 1 21 2 21 -12 3 1 0 26 1 -7 6 1 0 6 1 -3 -7 1 132 120 3 7 -4 1 330 333 3 12 -1 1 161 165 8 -11 3 1 43 50 19 -6 6 1 277 271 4 -2 -7 1 253 234 3 8 -4 1 44 27 7 13 -1 1 141 139 7 -10 3 1 60 53 7 -5 6 1 376 375 2 -1 -7 1 211 189 5 9 -4 1 199 192 2 14 -1 1 0 30 1 -9 3 1 222 230 3 -4 6 1 90 100 5 0 -7 1 100 95 5 10 -4 1 160 144 3 -14 0 1 74 73 8 -8 3 1 0 15 1 -3 6 1 146 139 4 1 -7 1 18 34 18 11 -4 1 81 74 9 -13 0 1 39 20 38 -7 3 1 180 185 2 -2 6 1 436 449 2 2 -7 1 69 28 10 12 -4 1 108 101 8 -12 0 1 36 8 30 -6 3 1 180 178 3 -1 6 1 502 486 5 3 -7 1 132 137 3 13 -4 1 100 93 9 -11 0 1 75 75 9 -5 3 1 234 223 2 0 6 1 173 155 6 4 -7 1 46 52 13 -14 -3 1 40 74 23 -10 0 1 67 48 9 -4 3 1 217 206 2 2 6 1 536 527 4 5 -7 1 33 6 20 -13 -3 1 22 39 21 -9 0 1 104 101 7 -3 3 1 114 113 2 3 6 1 148 129 4 6 -7 1 0 20 1 -12 -3 1 62 55 13 -8 0 1 182 161 5 -2 3 1 207 207 2 4 6 1 209 207 3 7 -7 1 33 23 28 -11 -3 1 247 250 6 -7 0 1 117 119 6 -1 3 1 790 752 4 5 6 1 438 441 2 8 -7 1 122 108 7 -10 -3 1 68 64 10 -6 0 1 206 191 4 0 3 1 474 422 2 6 6 1 93 87 7 9 -7 1 169 141 6 -9 -3 1 40 34 17 -5 0 1 483 463 3 1 3 1 659 629 5 7 6 1 123 122 6 10 -7 1 109 110 8 -8 -3 1 246 252 5 -3 0 1 87 91 5 2 3 1 621 612 3 8 6 1 273 279 6 11 -7 1 0 10 1 -7 -3 1 153 163 5 -2 0 1 113 114 4 3 3 1 432 424 5 9 6 1 28 12 28 -14 -6 1 0 28 1 -6 -3 1 172 159 4 -1 0 1 983 989 4 4 3 1 158 159 4 10 6 1 0 48 1 -12 -6 1 111 93 9 -5 -3 1 147 125 4 0 0 1 780 799 5 5 3 1 700 692 3 11 6 1 185 187 6 -11 -6 1 129 138 7 -4 -3 1 221 206 3 2 0 1 82 36 37 6 3 9.58 1.65 3 2 12 17.98 1.12 4 2 12 3.12 0.59 5 2 12 7.91 0.67 6 -2 -13 -1.18 0.91 -6 2 13 1.65 1.14 -6 2 13 -0.24 3.09 5 -2 -13 -0.12 1.78 -5 2 13 0.08 0.90 -5 2 13 -0.52 0.97 4 -2 -13 -0.62 0.71 -4 2 13 0.58 0.82 -4 2 13 -0.07 0.90 -4 2 13 -0.47 0.89 -3 2 13 0.46 0.84 -2 2 13 9.87 1.11 -1 2 13 -0.57 0.67 0 2 13 3.23 0.98 1 2 13 2.67 0.74 2 2 13 8.28 0.86 3 2 13 7.47 1.44 4 2 13 5.38 0.76 5 2 13 4.21 0.82 -3 2 14 7.33 1.32 -2 2 14 0.53 0.83 -1 2 14 2.86 0.92 0 2 14 1.27 0.80 1 2 14 2.92 1.13 2 2 14 -0.88 0.56 3 2 14 6.26 1.06 4 2 14 1.74 0.71 -1 2 15 9.32 1.16 0 2 15 7.46 1.20 1 2 15 1.35 0.80 2 2 15 13.74 1.07 3 2 15 26.75 1.20 4 2 15 1.22 0.65 2 2 16 2.03 0.81 3 2 16 1.99 0.74 -7 -3 13 -0.75 0.91 7 3 -13 0.41 1.16 11 -3 7 12.00 0.86 10 -3 7 1.06 0.45 9 -3 7 4.98 0.55 8 -3 7 31.01 1.24 7 -3 7 -0.32 0.26 6 -3 7 53.16 1.82 3 3 -7 89.82 1.65 4 3 -7 54.55 1.41 5 3 -7 55.81 1.49 6 3 -7 4.45 0.74 7 3 -7 20.43 1.29 8 3 -7 43.14 2.04 9 3 -7 23.74 1.51 10 3 -7 1.39 0.81 14 -3 6 0.11 0.67 13 -3 6 -0.40 0.58 12 -3 6 -0.38 0.52 11 -3 6 0.24 0.48 10 -3 6 10.26 0.81 9 -3 6 5.26 0.59 8 -3 6 1.91 0.42 7 -3 6 88.30 2.99 6 -3 6 42.56 1.51 5 -3 6 24.28 0.56 4 -3 6 72.44 0.94 3 -3 6 69.66 0.89 2 -3 6 10.82 0.52 1 3 -6 1.14 0.31 2 3 -6 18.00 0.76 3 3 -6 162.32 2.31 4 3 -6 41.02 1.20 5 3 -6 -0.91 0.38 6 3 -6 53.03 1.51 7 3 -6 23.36 1.35 8 3 -6 8.92 0.94 9 3 -6 1.72 0.76 10 3 -6 22.04 1.49 11 3 -6 6.58 1.04 12 3 -6 -0.16 0.79 13 3 -6 0.79 0.99 14 -3 5 3.39 0.93 13 -3 5 4.30 0.86 12 -3 5 1.77 0.67 11 -3 5 7.26 0.83 10 -3 5 16.78 1.04 9 -3 5 0.46 0.43 8 -3 5 4.63 0.57 7 -3 5 40.94 1.56 6 -3 5 20.47 0.89 5 -3 5 13.54 0.51 4 -3 5 112.55 1.29 4 -3 5 118.60 1.29 3 -3 5 14.23 0.44 3 -3 5 14.11 0.56 3 -3 5 14.25 0.50 -3 3 -5 14.20 0.46 2 -3 5 49.25 4.78 0 3 -5 27.24 1.51 1 3 -5 44.35 0.96 2 3 -5 39.69 1.20 3 3 -5 72.47 4.31 4 3 -5 0.09 0.39 5 3 -5 0.99 0.55 6 3 -5 37.68 1.30 7 3 -5 0.52 0.59 8 3 -5 0.13 0.53 9 3 -5 17.20 1.24 10 3 -5 2.67 0.77 11 3 -5 -0.37 0.57 12 3 -5 2.82 0.89 13 3 -5 -0.03 0.91 14 -3 4 2.11 0.86 13 -3 4 1.41 0.69 12 -3 4 19.94 1.30 11 -3 4 21.57 1.26 10 -3 4 4.39 0.70 9 -3 4 29.44 1.38 8 -3 4 105.51 3.67 7 -3 4 69.16 2.47 6 -3 4 0.05 0.27 5 -3 4 93.65 1.23 4 -3 4 153.16 1.60 4 -3 4 160.17 1.85 3 -3 4 3.42 0.39 3 -3 4 2.64 0.30 -2 3 -4 31.37 0.91 2 -3 4 32.04 1.28 2 -3 4 33.24 0.63 0 3 -4 78.62 1.32 1 3 -4 117.70 1.55 2 3 -4 9.65 0.63 3 3 -4 135.34 3.61 4 3 -4 1.95 0.93 6 3 -4 40.77 1.40 7 3 -4 0.66 0.54 8 3 -4 33.97 1.74 9 3 -4 27.22 1.53 10 3 -4 0.02 0.63 11 3 -4 7.66 1.00 12 3 -4 1.28 0.80 14 3 -4 0.12 0.88 14 -3 3 1.65 0.78 13 -3 3 4.79 0.91 12 -3 3 9.37 1.00 11 -3 3 2.25 0.69 10 -3 3 2.42 0.64 9 -3 3 37.42 1.67 -8 3 -3 6.70 0.71 8 -3 3 7.12 0.73 -8 3 -3 7.74 0.74 8 -3 3 6.40 2.64 7 -3 3 5.44 21.61 -7 3 -3 5.91 1.60 -7 3 -3 4.50 0.58 7 -3 3 5.47 0.62 6 -3 3 74.50 2.62 5 -3 3 -0.01 0.34 4 -3 3 2.68 0.36 3 -3 3 120.78 1.37 2 -3 3 14.25 0.48 -1 3 -3 23.91 1.89 1 -3 3 23.73 0.62 0 3 -3 191.34 1.73 0 -3 3 182.98 1.81 0 3 -3 185.10 2.62 1 3 -3 458.80 3.81 2 3 -3 65.30 1.17 3 3 -3 31.98 1.02 4 3 -3 214.04 2.63 5 3 -3 20.96 0.97 6 3 -3 75.85 1.65 7 3 -3 162.21 5.62 8 3 -3 0.51 0.57 9 3 -3 8.92 1.00 10 3 -3 40.95 2.02 11 3 -3 7.14 0.99 12 3 -3 1.03 0.80 13 3 -3 10.27 1.18 14 3 -3 2.18 0.90 14 -3 2 -0.69 0.73 13 -3 2 1.30 0.71 12 -3 2 -0.72 0.63 11 -3 2 12.04 1.04 10 -3 2 -0.42 0.51 -10 3 -2 -0.32 0.57 9 -3 2 -0.47 4.38 -9 3 -2 -0.03 0.49 9 -3 2 0.44 0.54 8 -3 2 19.82 1.15 8 -3 2 22.00 0.96 -8 3 -2 21.74 0.95 -7 3 -2 1.34 0.45 7 -3 2 0.76 5.95 7 -3 2 1.21 0.44 6 -3 2 18.57 0.77 -6 3 -2 17.60 0.79 6 -3 2 18.13 0.79 -6 3 -2 17.00 0.92 5 -3 2 0.71 0.35 -5 3 -2 1.39 0.34 4 -3 2 60.54 1.05 -4 3 -2 59.46 0.95 -3 3 -2 13.67 0.48 3 -3 2 12.91 0.73 -2 3 -2 94.02 1.20 2 -3 2 95.67 1.20 1 -3 2 5.78 0.45 -1 3 -2 5.95 0.44 0 3 -2 13.56 0.54 0 3 -2 13.90 0.82 0 -3 2 12.78 2.43 -1 -3 2 45.90 4.78 1 3 -2 45.00 0.86 1 3 -2 44.59 0.98 2 3 -2 33.69 0.85 3 3 -2 9.65 0.64 4 3 -2 14.75 0.77 5 3 -2 164.86 2.28 6 3 -2 15.75 0.88 7 3 -2 8.18 0.86 9 3 -2 7.41 0.96 10 3 -2 0.61 0.66 11 3 -2 11.91 1.15 12 3 -2 9.85 1.11 13 3 -2 -0.27 0.71 14 3 -2 -0.35 0.77 13 -3 1 -0.50 0.68 12 -3 1 7.24 1.03 -11 3 -1 7.61 0.96 11 -3 1 7.45 0.94 10 -3 1 -0.44 0.53 -10 3 -1 -0.63 4.41 10 -3 1 0.15 0.51 9 -3 1 11.23 0.95 -9 3 -1 11.27 0.89 9 -3 1 10.39 0.89 8 -3 1 85.93 3.19 -8 3 -1 86.15 1.74 8 -3 1 87.20 1.76 7 -3 1 9.85 1.27 7 -3 1 8.92 0.79 -7 3 -1 10.50 2.23 6 -3 1 40.66 1.08 -6 3 -1 43.67 1.13 6 -3 1 40.80 1.08 -6 3 -1 40.35 1.02 5 -3 1 43.77 1.03 5 -3 1 44.90 1.04 -5 3 -1 44.54 1.01 -5 3 -1 48.02 1.09 -5 3 -1 48.94 1.77 -4 3 -1 4.95 0.53 4 -3 1 4.37 0.52 -3 3 -1 3.93 3.55 3 -3 1 4.01 1.20 2 -3 1 171.08 1.84 -2 3 -1 180.70 1.89 1 -3 1 82.39 1.17 -1 3 -1 77.49 1.05 0 3 -1 0.24 0.25 1 3 -1 24.98 0.64 1 3 -1 26.18 0.72 -1 -3 1 25.02 0.70 2 3 -1 36.70 0.84 -2 -3 1 38.47 1.59 2 3 -1 37.66 0.87 4 3 -1 27.18 0.90 5 3 -1 12.01 0.75 6 3 -1 16.47 0.92 7 3 -1 13.12 0.94 8 3 -1 33.59 1.62 9 3 -1 0.87 0.61 10 3 -1 2.57 0.76 11 3 -1 33.85 1.79 12 3 -1 2.17 0.81 13 3 -1 0.26 0.72 14 3 -1 0.91 0.76 13 -3 0 3.51 0.91 12 -3 0 1.52 1.98 -12 3 0 2.32 0.90 12 -3 0 1.64 0.81 11 -3 0 2.07 1.54 -11 3 0 4.11 0.84 11 -3 0 2.13 0.72 10 -3 0 16.06 1.13 10 -3 0 16.97 1.20 -10 3 0 16.03 11.81 9 -3 0 4.64 0.75 -9 3 0 4.98 2.14 9 -3 0 3.43 0.68 8 -3 0 1.92 1.42 -8 3 0 0.33 0.64 8 -3 0 2.51 0.60 7 -3 0 81.75 2.91 7 -3 0 76.91 1.63 -7 3 0 73.78 1.74 -6 3 0 217.88 2.64 -6 3 0 217.47 2.59 6 -3 0 225.02 2.99 6 -3 0 217.50 2.68 5 -3 0 36.09 1.05 -5 3 0 33.42 0.94 -5 3 0 32.23 0.97 5 -3 0 34.11 2.40 -4 3 0 104.20 3.57 4 -3 0 101.37 1.57 4 -3 0 112.79 1.60 -4 3 0 103.08 1.51 -4 3 0 110.16 1.60 -3 3 0 195.08 2.06 3 -3 0 196.05 2.15 2 -3 0 4.03 0.55 -2 3 0 3.86 0.51 -1 3 0 710.94 5.43 1 -3 0 712.90 5.49 0 3 0 232.81 2.69 0 -3 0 234.39 2.35 1 3 0 22.36 9.71 2 3 0 1.03 0.33 -2 -3 0 0.57 0.42 2 3 0 1.12 0.31 3 3 0 17.15 0.64 -3 -3 0 16.96 0.70 3 3 0 17.29 0.70 4 3 0 280.58 2.82 5 3 0 6.39 0.64 6 3 0 96.84 1.70 7 3 0 94.99 3.42 8 3 0 66.28 2.59 9 3 0 0.52 0.52 10 3 0 2.37 0.64 11 3 0 12.92 1.13 12 3 0 -0.04 0.70 13 3 0 3.12 0.94 14 3 0 6.73 1.02 13 -3 -1 -0.01 0.79 13 -3 -1 -0.40 0.82 -13 3 1 0.17 2.65 -12 3 1 -1.29 0.70 12 -3 -1 -0.81 0.65 12 -3 -1 0.04 1.00 -11 3 1 -0.13 1.00 11 -3 -1 2.21 0.77 11 -3 -1 0.35 1.78 10 -3 -1 2.16 0.70 10 -3 -1 1.93 0.70 -10 3 1 1.81 7.31 9 -3 -1 28.43 1.29 9 -3 -1 26.36 1.48 -9 3 1 26.35 5.56 8 -3 -1 -0.56 0.46 8 -3 -1 0.67 0.52 -8 3 1 -0.41 0.76 -7 3 1 18.90 1.04 7 -3 -1 16.93 0.95 -7 3 1 18.32 1.12 7 -3 -1 18.03 1.10 6 -3 -1 19.80 5.01 -6 3 1 19.43 0.90 6 -3 -1 17.79 0.90 -6 3 1 16.88 0.87 5 -3 -1 29.16 1.00 5 -3 -1 29.17 1.66 -5 3 1 29.83 0.97 -5 3 1 32.40 1.00 -4 3 1 27.26 0.88 4 -3 -1 27.08 0.86 -4 3 1 25.24 0.86 4 -3 -1 25.35 0.85 3 -3 -1 8.59 0.99 -3 3 1 7.42 0.55 3 -3 -1 7.29 0.58 -3 3 1 6.68 0.59 -3 3 1 7.02 0.66 -2 3 1 24.00 0.73 2 -3 -1 23.89 0.75 1 -3 -1 351.62 3.13 -1 3 1 343.70 3.03 0 -3 -1 125.02 1.55 0 3 1 127.07 5.41 1 3 1 242.06 3.87 2 3 1 215.06 2.38 -3 -3 -1 108.33 1.40 3 3 1 97.01 1.63 3 3 1 104.55 1.27 4 3 1 13.92 0.74 5 3 1 272.90 2.82 6 3 1 8.39 0.72 7 3 1 19.77 1.11 8 3 1 57.56 2.30 9 3 1 13.96 1.05 10 3 1 1.66 0.61 11 3 1 13.90 1.10 12 3 1 5.18 0.90 13 3 1 -0.36 0.70 14 3 1 -0.44 0.68 13 -3 -2 -0.36 0.84 13 -3 -2 0.84 0.81 -13 3 2 1.12 12.04 12 -3 -2 -0.82 0.71 12 -3 -2 -0.88 0.67 -12 3 2 -1.38 2.68 -11 3 2 0.77 0.73 11 -3 -2 0.93 0.72 11 -3 -2 1.22 0.71 10 -3 -2 29.84 1.70 10 -3 -2 30.64 1.44 -10 3 2 32.92 2.03 9 -3 -2 0.86 0.58 -9 3 2 0.43 1.21 9 -3 -2 0.26 0.64 8 -3 -2 1.52 0.58 -8 3 2 1.09 5.31 8 -3 -2 1.68 0.67 -7 3 2 2.10 0.59 -7 3 2 1.39 0.60 7 -3 -2 1.59 0.55 7 -3 -2 1.30 0.59 -6 3 2 13.40 0.86 6 -3 -2 13.29 6.55 6 -3 -2 13.03 0.90 -6 3 2 13.99 0.91 -5 3 2 0.28 0.41 5 -3 -2 0.62 0.38 5 -3 -2 0.60 0.61 -5 3 2 0.47 0.42 -4 3 2 8.03 0.68 4 -3 -2 8.60 0.66 -4 3 2 7.58 1.96 4 -3 -2 8.35 0.67 3 -3 -2 19.74 0.78 3 -3 -2 18.25 0.75 -3 3 2 21.77 1.20 -3 3 2 19.28 0.84 -3 3 2 21.65 1.02 2 -3 -2 41.49 0.99 -2 3 2 44.65 1.01 1 -3 -2 66.39 1.14 -1 3 2 69.93 1.14 0 -3 -2 237.66 2.44 0 3 2 236.61 3.14 1 3 2 1.16 0.33 2 3 2 13.79 3.86 3 3 2 0.04 0.91 3 3 2 0.10 0.25 -3 -3 -2 -0.24 0.34 -4 -3 -2 8.83 0.69 4 3 2 8.34 4.56 4 3 2 8.64 0.56 5 3 2 83.97 1.68 6 3 2 90.07 1.52 7 3 2 17.99 1.03 8 3 2 14.95 1.01 9 3 2 11.78 0.97 10 3 2 3.37 0.68 11 3 2 12.39 1.03 13 3 2 6.54 1.04 14 3 2 3.24 0.95 15 3 2 0.11 0.74 13 -3 -3 6.33 1.20 13 -3 -3 2.98 3.43 -13 3 3 4.09 18.41 -12 3 3 4.17 2.04 12 -3 -3 3.41 0.94 12 -3 -3 3.17 0.93 11 -3 -3 0.91 0.78 -11 3 3 0.75 1.39 11 -3 -3 -0.06 0.67 10 -3 -3 11.91 1.12 10 -3 -3 10.81 1.09 -10 3 3 9.27 1.06 9 -3 -3 -0.76 0.49 -9 3 3 0.22 4.94 9 -3 -3 0.08 0.56 -8 3 3 0.52 0.61 8 -3 -3 0.45 0.54 8 -3 -3 -0.21 0.51 -8 3 3 0.54 2.44 -7 3 3 19.13 1.11 -7 3 3 17.91 1.23 7 -3 -3 19.64 1.19 7 -3 -3 20.68 1.51 6 -3 -3 29.90 1.22 6 -3 -3 28.83 13.97 -6 3 3 28.93 1.18 -6 3 3 26.06 1.13 -5 3 3 1.31 0.78 5 -3 -3 1.29 0.55 -5 3 3 1.52 0.47 5 -3 -3 1.44 0.78 4 -3 -3 4.36 0.73 4 -3 -3 3.09 0.65 -4 3 3 4.82 0.95 -4 3 3 3.19 0.50 -3 3 3 1.09 1.91 3 -3 -3 1.02 0.36 -3 3 3 1.11 0.49 3 -3 -3 0.43 0.54 -2 3 3 1.41 0.34 -2 3 3 2.01 0.44 2 -3 -3 1.84 0.38 2 -3 -3 1.69 0.37 -2 3 3 3.07 0.46 1 -3 -3 4.41 0.53 -1 3 3 2.43 0.37 0 -3 -3 650.39 5.17 0 3 3 697.56 5.45 1 3 3 34.15 0.80 -1 -3 -3 33.22 0.82 2 3 3 1.15 0.52 3 3 3 3.54 0.45 4 3 3 0.60 0.28 4 3 3 0.66 0.32 -4 -3 -3 0.23 0.61 -5 -3 -3 20.57 1.57 5 3 3 20.32 0.73 5 3 3 20.25 0.68 6 3 3 55.67 2.08 7 3 3 16.08 0.94 8 3 3 1.18 0.51 9 3 3 1.24 0.58 10 3 3 33.42 1.61 11 3 3 3.17 0.66 12 3 3 5.49 0.84 13 3 3 -0.34 0.63 14 3 3 -0.26 0.73 15 3 3 -0.22 0.67 -13 3 4 2.43 1.33 12 -3 -4 8.03 1.19 -12 3 4 6.22 1.14 12 -3 -4 4.72 1.04 11 -3 -4 -0.74 1.49 -11 3 4 1.27 5.39 11 -3 -4 -0.71 0.71 10 -3 -4 3.89 2.39 10 -3 -4 2.38 0.82 -10 3 4 2.34 0.83 9 -3 -4 30.87 1.70 -9 3 4 29.16 2.63 9 -3 -4 30.48 1.47 8 -3 -4 36.68 1.48 -8 3 4 36.72 1.61 8 -3 -4 37.82 1.84 -8 3 4 37.82 1.90 -7 3 4 6.99 1.24 7 -3 -4 7.326 75 69 8 13 9 6 76 79 12 9 -6 7 130 136 5 -1 -1 6 73 60 5 11 2 6 45 38 12 -4 6 6 106 99 7 -7 10 6 0 36 1 10 -6 7 31 40 31 0 -1 6 293 317 10 12 2 6 113 98 7 -3 6 6 129 131 6 -6 10 6 116 117 9 6 -5 7 30 30 14 2 -1 6 289 270 2 13 2 6 109 96 8 -2 6 6 56 46 7 -5 10 6 134 126 8 7 -5 7 312 330 5 6 -1 6 120 112 3 14 2 6 50 48 17 -1 6 6 142 150 5 -4 10 6 36 39 36 8 -5 7 95 87 5 7 -1 6 104 93 4 -11 3 6 33 43 18 0 6 6 232 229 3 -3 10 6 154 168 5 9 -5 7 0 16 1 8 -1 6 30 31 14 -10 3 6 139 134 5 1 6 6 238 233 4 -2 10 6 160 161 10 10 -5 7 171 165 5 9 -1 6 131 128 5 -9 3 6 37 5 15 2 6 6 364 365 6 -1 10 6 0 2 1 6 -4 7 348 353 6 10 -1 6 86 81 6 -8 3 6 25 58 25 3 6 6 97 94 6 0 10 6 163 145 4 7 -4 7 283 301 5 11 -1 6 68 46 7 -7 3 6 236 257 2 4 6 6 221 242 4 1 10 6 152 147 6 8 -4 7 69 72 5 12 -1 6 83 72 7 -6 3 6 107 104 4 5 6 6 284 299 4 2 10 6 77 63 9 9 -4 7 119 118 5 13 -1 6 144 137 6 -5 3 6 185 186 2 6 6 6 150 135 3 3 10 6 36 34 25 10 -4 7 193 204 5 14 -1 6 53 42 14 -4 3 6 98 89 3 7 6 6 109 108 3 4 10 6 148 154 9 -10 -3 7 50 44 17 -12 0 6 73 56 8 -3 3 6 19 16 19 8 6 6 216 222 2 5 10 6 103 110 8 -9 -3 7 206 218 6 -11 0 6 29 53 28 -2 3 6 31 16 7 9 6 6 138 135 6 6 10 6 22 6 21 -8 -3 7 278 290 6 -10 0 6 153 148 7 -1 3 6 54 50 12 10 6 6 86 94 8 7 10 6 182 190 4 -7 -3 7 192 226 6 -9 0 6 78 70 10 0 3 6 179 178 2 11 6 6 40 23 16 8 10 6 104 105 6 -6 -3 7 89 61 7 -8 0 6 86 83 8 1 3 6 40 37 40 12 6 6 186 174 6 9 10 6 14 3 14 -5 -3 7 317 320 4 -7 0 6 155 160 6 2 3 6 622 612 3 13 6 6 59 54 13 10 10 6 160 147 7 -4 -3 7 313 330 4 -6 0 6 63 82 11 3 3 6 25 16 15 14 6 6 0 19 1 11 10 6 134 127 8 -3 -3 7 402 418 3 -5 0 6 59 55 10 4 3 6 187 178 3 -9 7 6 85 79 12 12 10 6 101 108 10 6 -3 7 309 316 5 -4 0 6 284 300 4 5 3 6 422 437 1 -8 7 6 39 8 38 -6 11 6 70 73 16 7 -3 7 0 11 1 -3 0 6 184 196 5 6 3 6 151 160 4 -7 7 6 50 44 19 -5 11 6 62 56 16 8 -3 7 236 235 4 -2 0 6 0 19 1 7 3 6 50 36 8 -6 7 6 28 26 28 -4 11 6 174 181 7 9 -3 7 95 95 5 -1 0 6 228 214 3 8 3 6 435 448 7 -5 7 6 194 200 9 -3 11 6 117 97 7 10 -3 7 44 41 10 0 0 6 335 333 2 9 3 6 276 286 5 -4 7 6 36 27 14 -2 11 6 53 45 10 11 -3 7 147 138 5 1 0 6 84 69 4 10 3 6 95 83 7 -3 7 6 0 20 1 -1 11 6 191 201 9 -11 -2 7 0 3 1 2 0 6 80 78 4 11 3 6 83 74 8 -2 7 6 233 242 3 0 11 6 138 128 7 -10 -2 7 140 145 7 3 0 6 481 484 4 12 3 6 213 211 5 -1 7 6 25 26 25 1 11 6 0 42 1 -9 -2 7 295 306 7 5 0 6 45 61 12 13 3 6 10 24 10 0 7 6 104 86 5 2 11 6 63 66 13 -8 -2 7 0 29 1 6 0 6 168 156 3 14 3 6 40 34 25 1 7 6 554 555 9 3 11 6 119 124 7 -7 -2 7 174 185 6 7 0 6 185 186 4 -11 4 6 14 34 13 2 7 6 30 21 30 4 11 6 69 62 11 -6 -2 7 479 490 4 8 0 6 214 219 4 -10 4 6 71 65 9 3 7 6 217 236 4 5 11 6 78 69 11 -5 -2 7 120 105 6 9 0 6 275 259 5 -9 4 6 0 9 1 4 7 6 166 156 5 6 11 6 181 174 4 -4 -2 7 245 264 4 10 0 6 0 5 1 -8 4 6 19 27 19 5 7 6 151 151 5 7 11 6 113 110 4 -3 -2 7 372 387 3 11 0 6 0 9 1 -7 4 6 25 23 24 6 7 6 98 89 5 8 11 6 63 59 8 -2 -2 7 254 254 3 12 0 6 135 130 5 -6 4 6 129 129 3 7 7 6 139 137 5 9 11 6 108 99 8 -1 -2 7 239 217 5 13 0 6 64 25 9 -5 4 6 167 176 2 8 7 6 159 166 3 10 11 6 73 87 12 7 -2 7 373 378 6 14 0 6 100 62 7 -4 4 6 194 207 2 9 7 6 79 58 8 11 11 6 32 52 32 8 -2 7 122 130 4 -12 1 6 0 22 1 -3 4 6 95 82 5 10 7 6 40 60 18 -4 12 6 47 73 43 9 -2 7 62 51 6 -11 1 6 130 117 5 -2 4 6 63 55 7 11 7 6 154 157 6 -3 12 6 37 38 37 10 -2 7 243 248 5 -10 1 6 0 26 1 -1 4 6 0 10 1 12 7 6 27 55 26 -2 12 6 111 108 6 11 -2 7 116 132 6 -9 1 6 0 25 1 0 4 6 104 85 12 13 7 6 91 77 9 -1 12 6 111 104 13 12 -2 7 0 18 1 -8 1 6 44 36 11 1 4 6 494 492 3 14 7 6 104 108 9 0 12 6 19 33 18 13 -2 7 98 95 8 -7 1 6 0 13 1 2 4 6 17 10 17 -8 8 6 56 44 18 1 12 6 136 142 7 -11 -1 7 82 86 13 -6 1 6 103 101 4 3 4 6 50 50 7 -7 8 6 51 21 20 2 12 6 206 212 11 -10 -1 7 200 207 7 -5 1 6 117 120 3 4 4 6 296 316 3 -6 8 6 58 59 10 3 12 6 96 85 10 -9 -1 7 49 45 16 -4 1 6 315 323 4 5 4 6 30 46 13 -5 8 6 32 42 32 4 12 6 65 67 13 -8 -1 7 152 142 7 -3 1 6 43 49 7 6 4 6 133 142 2 -4 8 6 111 121 5 5 12 6 139 124 7 -7 -1 7 208 205 6 -2 1 6 111 91 3 7 4 6 457 486 7 -3 8 6 105 99 5 6 12 6 104 107 6 -6 -1 7 37 21 30 -1 1 6 170 177 3 8 4 6 115 108 6 -2 8 6 114 118 5 7 12 6 63 43 8 -5 -1 7 303 318 4 0 1 6 316 297 2 9 4 6 163 175 5 -1 8 6 237 242 3 8 12 6 159 151 5 -4 -1 7 408 400 4 Table 6. Observed and calculated structure factors for 1 Page 10 h k l 10Fo 10Fc 10s h k l 10Fo 10Fc 10s h k l 10Fo 10Fc 10s h k l 10Fo 10Fc 10s h k l 10Fo 10Fc 10s -3 -1 7 71 58 7 13 2 7 0 40 1 1 6 7 173 159 4 4 10 7 26 21 25 5 1 8 225 232 2 -2 -1 7 231 237 3 14 2 7 0 11 1 2 6 7 177 174 4 5 10 7 113 110 8 6 1 8 280 296 5 -1 -1 7 359 387 3 -10 3 7 73 64 9 3 6 7 42 29 14 6 10 7 187 189 6 7 1 8 149 157 4 0 -1 7 411 426 3 -9 3 7 168 160 3 4 6 7 0 26 1 7 10 7 42 36 9 8 1 8 93 76 5 1 -1 7 112 107 5 -8 3 7 111 112 4 5 6 7 158 177 5 8 10 7 128 124 5 9 1 8 127 119 5 2 -1 7 202 211 2 -7 3 7 42 45 10 6 6 7 30 22 11 9 10 7 140 130 4 10 1 8 134 125 5 3 -1 7 326 337 2 -6 3 7 117 111 3 7 6 7 64 73 5 10 10 7 64 48 13 11 1 8 74 67 7 7 -1 7 205 195 4 -5 3 7 135 140 3 8 6 7 45 38 13 11 10 7 59 56 14 12 1 8 150 148 5 8 -1 7 152 172 4 -4 3 7 311 322 2 9 6 7 70 56 9 12 10 7 64 48 14 13 1 8 142 115 6 9 -1 7 233 234 4 -3 3 7 130 129 3 10 6 7 20 24 19 -5 11 7 44 39 32 -10 2 8 29 9 28 10 -1 7 102 101 5 -2 3 7 289 321 2 11 6 7 33 37 32 -4 11 7 0 57 1 -9 2 8 151 145 4 11 -1 7 63 44 7 -1 3 7 283 297 5 12 6 7 0 2 1 -3 11 7 64 53 10 -8 2 8 118 113 4 12 -1 7 130 123 5 0 3 7 129 140 6 13 6 7 107 109 8 -2 11 7 45 54 32 -7 2 8 0 7 1 13 -1 7 100 98 7 1 3 7 387 396 2 14 6 7 26 13 26 -1 11 7 113 104 7 -6 2 8 284 292 3 -11 0 7 34 58 21 2 3 7 427 428 3 -8 7 7 0 11 1 1 11 7 74 54 10 -5 2 8 179 176 2 -10 0 7 69 61 9 3 3 7 106 95 5 -7 7 7 44 14 13 2 11 7 55 53 25 -4 2 8 29 33 12 -9 0 7 202 206 7 4 3 7 222 192 3 -6 7 7 167 155 4 3 11 7 42 6 21 -3 2 8 396 415 2 -8 0 7 94 101 8 5 3 7 219 211 4 -5 7 7 142 131 5 4 11 7 95 102 9 -2 2 8 440 467 5 -7 0 7 57 48 12 6 3 7 158 162 3 -4 7 7 17 20 17 5 11 7 134 128 7 -1 2 8 166 175 4 -6 0 7 321 319 4 7 3 7 177 174 4 -3 7 7 95 90 6 6 11 7 55 53 16 0 2 8 277 289 3 -5 0 7 157 169 5 8 3 7 438 421 7 -2 7 7 96 98 8 7 11 7 141 130 4 1 2 8 398 423 3 -4 0 7 102 104 6 9 3 7 44 35 10 -1 7 7 86 89 6 8 11 7 91 85 8 2 2 8 369 403 3 -3 0 7 173 162 4 10 3 7 17 12 16 0 7 7 123 115 7 9 11 7 41 46 12 3 2 8 85 87 5 -2 0 7 227 227 4 11 3 7 69 61 8 1 7 7 280 286 4 10 11 7 139 139 6 4 2 8 243 261 3 -1 0 7 301 310 2 12 3 7 92 89 7 2 7 7 247 249 4 11 11 7 46 55 22 5 2 8 187 202 3 0 0 7 81 76 3 13 3 7 17 10 16 3 7 7 112 111 7 -3 12 7 0 39 1 6 2 8 126 127 4 1 0 7 317 315 3 14 3 7 90 68 9 4 7 7 95 104 7 -2 12 7 39 30 28 7 2 8 110 118 5 3 0 7 198 208 4 -10 4 7 115 106 5 5 7 7 0 5 1 -1 12 7 50 60 18 8 2 8 267 250 5 4 0 7 228 218 2 -9 4 7 50 40 9 6 7 7 63 66 9 0 12 7 127 123 7 9 2 8 219 223 5 6 0 7 290 289 5 -8 4 7 27 24 26 7 7 7 38 38 9 1 12 7 56 75 25 10 2 8 79 79 7 7 0 7 53 52 5 -7 4 7 88 78 4 8 7 7 60 63 6 2 12 7 38 25 38 11 2 8 102 103 6 8 0 7 218 225 4 -6 4 7 101 100 3 9 7 7 77 72 8 3 12 7 120 119 7 12 2 8 88 72 7 9 0 7 253 251 5 -5 4 7 20 35 20 10 7 7 18 15 17 4 12 7 137 141 7 13 2 8 124 108 7 10 0 7 67 53 7 -4 4 7 115 116 3 11 7 7 50 22 14 5 12 7 11 15 11 14 2 8 95 84 8 11 0 7 65 67 8 -3 4 7 304 316 6 12 7 7 164 169 6 6 12 7 116 105 8 -10 3 8 146 153 6 12 0 7 126 119 5 -2 4 7 135 133 11 13 7 7 57 62 15 7 12 7 157 166 5 -9 3 8 32 30 21 13 0 7 37 30 17 -1 4 7 90 82 12 -8 8 7 0 25 1 8 12 7 60 48 14 -8 3 8 25 30 25 -11 1 7 0 22 1 0 4 7 43 53 42 -7 8 7 57 30 17 9 12 7 44 58 14 -7 3 8 269 275 3 -10 1 7 207 213 4 1 4 7 253 247 6 -6 8 7 94 75 8 10 12 7 87 97 6 -6 3 8 184 188 3 -9 1 7 88 87 5 2 4 7 88 73 6 -5 8 7 0 32 1 0 13 7 66 46 15 -5 3 8 88 82 4 -8 1 7 0 10 1 3 4 7 102 85 8 -4 8 7 43 55 12 1 13 7 19 52 18 -4 3 8 207 209 3 -7 1 7 199 193 4 4 4 7 265 263 3 -3 8 7 31 31 19 2 13 7 198 198 6 -3 3 8 271 294 2 -6 1 7 58 53 6 5 4 7 59 62 10 -2 8 7 3 25 3 3 13 7 169 173 7 -2 3 8 14 8 14 -5 1 7 101 97 4 6 4 7 69 67 4 -1 8 7 138 138 4 4 13 7 0 15 1 -1 3 8 329 341 4 -4 1 7 246 251 2 7 4 7 122 135 5 0 8 7 101 105 9 5 13 7 84 93 11 0 3 8 535 534 3 -3 1 7 343 358 3 8 4 7 237 245 5 1 8 7 181 172 5 6 13 7 152 155 8 1 3 8 278 287 3 -2 1 7 389 409 4 9 4 7 171 173 5 2 8 7 147 143 7 7 13 7 12 13 11 2 3 8 131 111 5 -1 1 7 86 77 4 10 4 7 83 101 7 3 8 7 29 7 29 8 13 7 35 50 18 3 3 8 211 234 3 0 1 7 256 265 2 11 4 7 77 72 8 4 8 7 148 152 6 1 14 7 98 75 11 4 3 8 95 96 5 1 1 7 386 414 2 12 4 7 37 40 21 5 8 7 86 95 8 2 14 7 106 109 67 5 3 8 33 33 12 2 1 7 105 96 5 13 4 7 87 86 8 6 8 7 96 87 7 3 14 7 0 41 1 6 3 8 64 55 6 3 1 7 264 270 2 14 4 7 34 4 33 7 8 7 192 202 3 4 14 7 91 86 11 7 3 8 440 455 7 4 1 7 445 452 2 -10 5 7 39 52 38 8 8 7 78 80 4 5 14 7 92 81 11 8 3 8 207 213 5 5 1 7 263 257 2 -9 5 7 35 45 35 9 8 7 99 90 8 6 14 7 0 18 1 9 3 8 164 169 5 6 1 7 154 142 3 -8 5 7 77 62 8 10 8 7 101 84 8 0 -1 8 286 297 3 10 3 8 219 225 5 7 1 7 266 268 5 -7 5 7 114 102 15 11 8 7 157 161 6 1 -1 8 441 448 2 11 3 8 150 157 5 8 1 7 124 123 5 -6 5 7 91 77 6 12 8 7 114 103 8 2 -1 8 225 259 2 12 3 8 78 70 8 9 1 7 102 84 6 -5 5 7 114 115 6 13 8 7 0 45 1 -11 0 8 35 16 30 13 3 8 162 154 6 10 1 7 120 106 5 -4 5 7 257 261 11 -7 9 7 65 65 18 -10 0 8 0 31 1 14 3 8 111 68 7 11 1 7 118 106 6 -3 5 7 214 213 3 -6 9 7 47 37 25 -9 0 8 19 53 19 -9 4 8 109 113 4 12 1 7 50 27 12 -2 5 7 22 38 21 -5 9 7 57 62 10 -8 0 8 114 103 10 -8 4 8 164 160 3 13 1 7 72 58 9 -1 5 7 45 57 8 -4 9 7 0 25 1 -3 0 8 351 362 3 -7 4 8 199 195 3 14 1 7 50 47 14 0 5 7 339 313 16 -3 9 7 56 41 21 -2 0 8 272 240 8 -6 4 8 105 105 4 -11 2 7 135 139 5 1 5 7 276 269 4 -2 9 7 48 47 13 -1 0 8 379 393 7 -5 4 8 243 250 3 -10 2 7 164 163 8 2 5 7 169 153 4 -1 9 7 59 38 8 0 0 8 459 478 2 -4 4 8 405 414 3 -9 2 7 61 50 7 3 5 7 0 42 1 0 9 7 0 10 1 1 0 8 249 251 2 -3 4 8 189 198 3 -8 2 7 100 85 5 4 5 7 97 98 6 1 9 7 217 213 5 3 0 8 453 479 3 -2 4 8 192 178 5 -7 2 7 236 237 3 5 5 7 220 217 4 2 9 7 162 160 5 4 0 8 313 316 4 -1 4 8 233 254 4 -6 2 7 77 77 5 6 5 7 85 78 4 3 9 7 210 201 5 5 0 8 197 215 2 0 4 8 113 119 6 -5 2 7 122 134 3 7 5 7 133 123 5 4 9 7 161 170 5 7 0 8 285 283 5 1 4 8 128 114 5 -4 2 7 103 115 3 8 5 7 191 192 5 5 9 7 0 22 1 8 0 8 82 78 5 2 4 8 223 243 4 -3 2 7 154 148 2 9 5 7 32 32 23 6 9 6. 1> 2 '$13 76#7 /"201 * 950 6 )13 5%'7 -6414/ 9+13!<22 3'902=#39231 5%7 >%&03 4$'6 13!3513! '%2 7$#03 94(2 7/0919$ 2<%3 #%$13 3"+8-12(1121+ 661 6!)13 9520 !)3412) 9.12 862 3%021=!77261 33/6 -'%03 #"'8 3*05 6" 1,1 7 &03 1"/8 * 8935% 8,4 1!'13 *%'5 ?;-91 3) 5?2 6!#131!0%8 -874 &/ 9(11 9<2 345 4 6552#2 27%5 -"#031!%)4 6%95 6$ 1!"0 7("03 8! 8 ;!3912# 1= 5 1,(13 )9)9 < /71 3+ 1373 '$"13 ' "0 15%74 7/ ? 10#?12 35 4 62621 19,4 /* 03 2%#4 11#2516$ 8&1 8#&0313 '1 9(4911$ 15'6 ,$13 61(8 -%!51 1, 16>4 '!#13 3 (0 &+14 ( >%-91>62 "866 527827 16-3 /%(03 !$#8 #3(25 4$ >"2 81$0331#$6 10 4913# :&7 1"$131 %(2 ? !51 2. -80 6)#13 5#0 1-&44 $( 9%-8#822 3'0 22000325 53/2 +&(03 !"*0 ?8*16 3$ 4'3 8&%0311#"4 11'0924% 9"8 14'1321($4 -<'51 3. 2$,9 $.%13 33&7 -#743#. :#-7":12 3'4 21645726 8+1 >$$03 )%&3 -4!36 5% 5!4 8&$031 *"4 <=)'0 6% 4$9 1&(1344 *0 -7"1112- 2#(8 $*$13 3#%5 1#/2425! 8!-61942 "!5815&28261 1&0 > &031""&9 ?5%66 4% 5#5 8&$03 & %4 -=#$030$ 00 14'13 15"9 -&(415 . 1;,7 &.(13 35#6 1'%742$- 0 -51412 3%312303825  40.1 * 03 $0$0 ?'%46 4% 5!6 8#)0313 )6 -4($025" 741 1"(13 *166 ?#!31 4. 3=!6 $+!13 %3 8 #.84 )( 3"-4#?32 3%2 63373724 25 2 ,'"03 54#4 -& 1611# 15&7 )' 03 4((9 -;)(0 9" 522 1 &13123 9 -"#011$ 24.5 $)$13 39!7 1$2741 / 3+-31>52 !#26 9/6826 21,3 ,")03 4%)8 -1'46 9% 4*8 8"(031 ",5 ?7"#0 5" 853 1"%13 8620 %&9111) 4*4 &($13 39/8 $!34 9- 3+-21922 !'4235/7624  1?!4 ( )03 5'!7 -2(66 9& 4&9 8")032""(4 1#+)0 6! 7<4 1# 13 *620 3= 3) 4?(3 #*#13 3950 -!&15 9) 7$-1 872 3+4 83'=1623  >.5 92)0314'-3 -7#86 8& 1600 )&!03 %&!6 17* 0 6" 742 2# 13102!5 &&012&- 39/2 $!(13 36"0 -,#651%- :% 028=2 "563 $459#8 ;#6 9' 03 81!7 - %66 1% 4<1 8$ 031!'!1 14$$0 5 1141 #$ 13 79%5 +'61 ', 31*1 $*&13 29/1 -/.55 8. -% 12>12 31 2 "37321 1<,7 ("#03 6&!5 7!6612# 18?2 ))$03 51%2 "-$0 1! 330 2$(132$5'6 1 )41 4. 10'0 7 (13 %9+0 8l2$!W| %Es %t0 !0h k42l7)!W| 14Fu 13t9 127h f2 x2<4To31%Er01&a96 3 -8#0592)031230010$"31011 ?(3982)03163%916 .2 5 2 -;?7125(13 5!&6 5".61$24 -153578(133 #!73 & 0 4$5 ;1 ,2-=2 "&$'6$&"$6975 3 -9 1592)03 $!0 3!'6 &3 /!2982)031#!,811/#9 7)2 -8<6125(13 (;&3 (5%3 '03 064578(131 % 81 #-85379 70 /2-=2 3%+$30$"*3"67 1 -3!2592)033!3!53!6"5 356 ( 1982)03 8##4 73'3 915 -4=5125(13 &> 2 '0,5 873 175578(13 2!"1 1%'72!19 81 .2-=2 "8 2 !7&824'3 6 -2 3592)032))'129!%0 4&1 5%0992)03 62$4 60'21!74 -3<4125(132%!/72%('9 !15 286578(132&; 92(;.7 475 92 !2-=2 "# 333*%551841 -1#4592)031ə!-%2 741 ;>9992)032%1%72%2*6 683 -2?3125(13207+9194"3 583 397578(131('%52!'$0 4%5 03 2-=2 3$.054#&45!457 ="3591)03 &",2 !-&211%6 :?8992)03168#716>&3 "03 -1>2125(13 %1)5 %3!0 748 %08578(13 1!#8 2(+0 1%8 141)2-=2 39'5 09 41"07 6 <%2591)03220$5231$5 497 5<7992)03 $%"5 3!,31$36 091125(133&4$63&:&7 342 $19578(1315 "2158"9 417 45 !2-=2 3)#959'#93(256 ?$1591)031**/71+%!3 448 9=6992)031 7&81#5*7 &13 150125(132$<"42'3%9 344 ;%0588(13 9!"7 8'+7 %+7 >6 "3-=2 "1 7 88+3 )!6 ? >'0591)03 &".8 '.!9 757 10<5992)031!"+91!#+7 863 261125(13121,3119(2 454 :"1588(13 9!60 8!'7 '21 ?5 #3-=2 " 4 0)#11195 6 4:9591)03106#7 9<+2 786 11?4992)03 6")0 5&781""0 >72135(13166%617="0 373 5#2588(13 97%3 88&4 %58 <9 #3-<2 31%'25"#!2818 ? 558591)032"6-02"6.4 457 12>3992)03 #6$0 '1$71252 963135(132%2/92%7(6 543 4 3588(1318" 417(*1 519 => "3-<2 3$$'94$$!9$79 0 647591)032%,#52$/,9 558 -59#092)03 )1.8 '3!11281 854135(1320'$4217%3 214 10!4588(13 3280 1'093181 5 614 -48 092)03 5!.6 6'%21'62 ;45135(131%4%6133'4 353 11<9589(13 4,%6 5 %41 "4 ?< 3-<2 " *"4"!! 5("4 0 )<5591)03250.626>$7 584 -36!092)03 )?"8 )6"31164 :36135(132 $-02!%$9 464 12?8589(1317 -215",2 '+4 30<)3-<2 "4"3!'36'0 1 4:4581)03 7"!8 5&$5 *37 -27 092)03 %;'1 #;/221'7 -427235(13 #1 4 #6 12086 13>7589(1312<#3136+4 &08 41<(3-<2 3'&"83$.*8#45 1 1=;3581)03 83"1 7;&5 &43 -18#092)03 35 6 5-"23"92 -518235(13 11!2 19)61897 -896689(13 5-#5 4-,12 %1 52<'3-<2 32#975 #16515 0 1<82581)03 6"%1 63#5 912 09"092)03144 1148.4 '02 -709235(13 1) 8 2('3 159 -785689(13 3:(5 2:"231)1 63<&3-<2 36("608/ 5%"0 3 1?91581)03 2 '1 16%52713 0%092)03 15#2 1=&2 193 -6 0235(13 2#,5 3$$72")2 -6;4689(13 7" 6 8"#01#&6 74<%3-<2 "47&4 4 &3 41 3 1>30581)03 71 8 8:'71!23 #1$092)03 53#5 40/41$23 -5#1235(13 $? 5 $7+3 756 -5:3689(131"4&4111%0 885 85<$3-<2 3$! 32%)'1#44 4 -521681)03 +8+9 +3&91052 >3'!02)03 5$#1 4#"31!68 -4"2235(131"3)41"1'0 438 -452689(13 2- 7 $' 223(3 96<#3-<2 3%''00%%*2"95 3 -:13681)031"2#71%2 7 672 92&!02)03 35,4 3?!53#66 -3%3235(131!& 51!(#7 4%0 -341689(131 4#11!6#9 984 =5<"4-<2 "$#$7'$$%4879 4 -604681)0318+%517)!7 $23 81)!02)03 (7&11!6!1 (15 -2$4235(131"&'41#)&1 4'0 -#00689(13294#629&'2 5 9 >4< 4-<2 35%+302 $9%%6 5 -515681)03 7= 3 51&1 773 60(!02)03 73)9 89 71016 -<'1236(132 !'92"-&7 2$4 -<31699(13 7;$3 5?!0 (45 <31!4-<2 "%+82% %41386 0 -426681)0313;%113;*8 674 7 !!02)03119)210& 8 417 =&0236(131!0$31 & 01649 =22699(13 $50 ""7 #21 =21 4-<2 "!*$9) !'5896 5 -337681)0314<.7143&7 676 8# !02)03 $0'9 $7'3 656 <:9246(1310&20 9!524 71 <13699(131 '201 $#83491 <11#4-<2 3 %$661'#64 8 5 -248681)03 22-7 21$6 144 9"#!02)03 1!80 3$(91!81 ?;8246(131820418- 4 414 204699(1329""2290 9 417 201"4-<2 "" 74(" 65 062 -159681)032%*'42"&!0 4'4 10%"!02)03 1 !0 3!$8 1+2 >87246(131$#*81$--0 478 315699(13 51&6 46#11&53 311%4-<2 3&($267)'4$18 4 0'0681)03 1 +3 '"8 1'7 11$%!02)03 )8 4 (:$21268 996246(13 )3%5 (:"81593 426699(13 & %5 6+-2 8(0 421$4-<2 335"471&+5&41 4 1&1681)034"4-14$1*3 455 -9'# 03)03 1!%9 #%/2 187 8>5246(1328#$325+57 !$3 537699(13 9>-0106#0 '34 531'4-<2 3$'038"#76#857 2)2681)03 &*+8 &%&6 8'8 ->& 03)03 ##9 +&4 ""8 ;?4246(13 9< 1115"4 $54 648699(13 90#1 83*6 $25 641&4-<2 "#!*4!#'#6184 2 3(3681)03 3(50 2)!93071 -?)! 03)03 #3*9 "1-22774 :<3246(13 %"#3 $#%6 5'1 759699(13 54/2 31#11!86 751)4-<2 3'"#20'*%3$24 2 %!4681)033'4'33' *8 469 -14( 03)031!$701!"(4 981 8=2246(13 (+%4 )*&7 579 8'0699(132 "$72# 48 5*6 861(4-<2 34&8185#92'"0? ) 3650)03 $6&5 $#.71267 !=) 03)03 $!1 1 *0 # 1 9<1246(131'5!91'3$7 464 9&1699(13 3< 1 31 11%28 97 !4-<2 "#)8 !".81895 6 *#2650)0312?#1132!3 '28 <<& 13)03114+6101+4 )53 1020246(13 &>+2 !5 11045 10)2699(13 9;%0 71'2 )07 18 #4-<2 3')695).39'65 0 7&1660)0333%%634257 %!6 2=' 13)03 7'"5 67+91012 -931346(13 19"0 #=*3 144 11(3699(13 )#20 7(27 891 <5 5-<2 "%)85&5(052&05 8'0660)03 5#2 17%0 "57 3<$ 13)03 1 &0 $"9 55 -842346(13 6#9 > 0 197 1?<8'!0(1317 &817"*6 ''7 ?4 !5-<2 "#'5 ! 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(0'3 Gyue -=9 1  q' k58k410_}0Fc.10v5  y;(k '{"#0Fk2"0Fr+ !a118 h8'k10{'#0Fg0!0Fr((0` 99 h1&k 4}!"0Wz !0Fr!#0d 19 y2*k (~$"0Fi4!0F+)0c3 4$105%14 "78 3 6'9778 5%3-'$$24 7 00 ""!3 1) -&1-?$"34 11)0 10!93 1+ 1<13 9+)34 7384 1#+0737- 16,6 ('#34 '#%2 <5&50 )$ 2/115 74 !(3 113=9576  21(2-5#&24 $5!6 1$ (3 '* 4"3-%9 =#%342 330 <&"44 7( 9+5 8 (341&1/9 -(.08 9/ 15+1 !&)44 5'!7 4&501%) 3'-26"34 ")131=-19872 15*9-6%(24 79$0-1)/?1 &/ ?40 =$%342& 3 <"#54 8. 24)4 *+"34 5+ 0 :&1811* 8$2 0%%4420"!6 2)801)" 0 -1'!74 355 6 >798)2  (32 ;((2441 #1 - !>1 "( 1991 ,%'34 3'!4 -6 9466/ 1<*3 )"(34 75(8 $!78 1* 13#3 !"%44 '''4 14!20 )# 3# 06"74 "26 5 8906)0  721 :/"241 1#8 1 "=1 (+ 2632 / &34 2450 -$'4417( 15,2 )&%34 6"%7 !%3814* 27&4 "( 44 $'!0 : 40 )# 2( 1&"74 3487 5532)02 13:0 +- 24 61"9 4 :1 1! 463 ,%$34 $0"0 )%04 $) 24/1 *' 34 46!8 $!7820, 19*5 !('44 $"!7 17(20 )" 0 2& 04 3458 8662)2  -,9 :9#24 1390 ""4139( 402 =-!34 4740 '+8414( 24!0 *')34 4"!7 5$6826+ 9*6 0("441!# 7 <9#21 '$ 9% 37(14 36 6 245981  6,8 :-%24127 4-1&!001 ) >61 =')34342&5 '042#! 7'1 8%$34 )'#1 12&3863+ 1<,7 "#44 7 /1 -9$312&' 2# 47 54 !770 6826)0  21*7 (+#24 $1)1 <8)20 7 40 <5%34 1400 " 0419( 27%2 *$'34 %6)3 1!488 $+ 1:%8 )!44 63#2 -$"8130% 4- 57$64 "361 3'46)2  19-6 + !24 53&2 -*'202+( -)9 <$!34 16!9 "#242"* 40$3 ,#!34 %!+4 15&08 $- 18'9 $#44 '5&3 <"%31 &) 8# 67'64 365 5 6235)5  2'5 :+)242(540 <")20 6( 1=+8 <,!34 6'(5 3 9413. "4 82)34 4#(5 9$58 8- >90 1%#4420%-5 -1#014%% 3$ :2 85 47 8 5=93)0  19(2 +!#24 '5*2 ?"/60 5, ;/7 <#"34 (0!2 /$14 9! 9'5 8$(34 '6!5 1-,68 $) 1241 %!44 7!%5 -4"913#& ?& 51"25 !'2812!32881 26)1 (/)24 48!2 -- 70 )+ ?/6 <$%342"'#2 11"94 7- 19 6 *"%34 ' !3 #3)58 5- 1282 #)44 78 1 -*/21 () 1# 41 15 ""281254688  2 0 :-!24265&8 - !9014. 9.5 <-)34 59%6 /$94 *, 1;*7 *%(34 5&*1 17$7817+ 913 1)#44 (5.5 <%"31 6 !1=1 35 313 4 4'93*9 23 1 (-"24 "0&6 -+!80 8. 1$4 <&&3417$/4 <%8413- >"8 ; &3422&"1 13"0827- 314 1$ 443"%'0 <3)81 '& 3$1<1#05 "#06 9.19881 17(4 +/(24 '3+0 79)2 1/5 :($24166+5 -%%101"- 7,2 < &34 &##7 2#24 6- 1600 *$ 34 $',6 <3(59 8, 661 2$%4414"%6 4-213!% 9$-60)35 366 0 $( 3*0  1#)6 +*!24 &1)9 1 !10 8! 1,1 <$&3415' 7 16"4410/ 1061 ;+ 34 7%!1 -4+9945, 610 2%!4416%#5 6#411#$ 6&-50'35 3&1 61 22388 1?"7 $+(24 7 )6 "!10 1! 4?#0 +!(34 35!3 1'!44 1( 1162 ;*$34 79"5 -+%991", 15$9 #'"44 6480 %6911)! 2*-40"05 !#221 *38)13 8)8 5-(241"0 8 $-90 (+ 9!1 ?!&34 73)4 -+!15 1+ 5:3 ;ŕ&6'9 <''893" 8)8 #"!44107!4 !)411$) 4(-3 !35 353 0 >&12*5  1(9 5((24174#3 "%203'( 1<'3 .'&34 4#(5 -3 9528, 924 *")341! '4 1 19 7 3(7 2#%44251&1 5&41 # 0%-21(75 3%051==4699  870 5!(24152%2 &!502$( 25$4 ,%(34 # #8 <7(05 7* -43 ; #34 17!2 $&79 ++ 19)6 ""44 (0"3 1&$71 (& 4! 1 #75 3"951543796  -32 5))24 1.5- ",31 &( ?!5 ?&%34191$1 -5"05 1- 1?72 * $34 %5!8 2&$79 ', 25(5 '%44 5$'6 -<*621## 9% 21)25 368 6 ;94198  -21 5)&24 (!7 <. 51 6 6 ?'#34 1764 -" 2512- 2>31 )"$34 $$%9 17'39 6. ;*4 3'!4411/-2 -8%221 # 4! 31%25 "&5615"41954 1==0 $)%24 94!0 -,3512$/ 6#7 ? &34 9$(3 -9!6510, 1:=0 *& 34 6 '6 & 29 1 1=,3 "# 44 88)9 -##321## ;( 42$;5 3)251070198 13-9 $*"24 6$$5 -0"4113. 5 8 ?!'341 2!3 < $85 '. 5'9 ;%"341%%$5 10*49 6. 1:$2 "+ 44 6 /3 -6+722!# 52 75 3 1 7 10 Ma[Fe ;..58124Osarbvtv$tnd7ralcuxtzq1``rdrwert2wyceobs fbn81:1134 1#'0 (.6 116 =1 32144 6"6 '$3 16 1 621#5Prgq91" 17 B k:7l5)!T{ 2Lu 2w6 86h k%0l?$!U{ 18Js 1r4 76h k=7l: !U{ 11Kw 16u2 315h k10l3#!R{ 11Gv 12u3 153h k2 {2 3So3 %@z9 %q0 6 3 -45625)!24 0#7 9,5 56 10$16?$!34 9)$5 8,!6 8*1 -6<;1: 342%5&02"4!2 485 42153# 4427?)428=*5 483 63-*2 15 "$&+1!$#"1484 3 -34525)!24 "3$2 #5$21275 1<$26>$!34 0$7 1& 9 1 5 -5?81: 341"'50 *&,2 761 53253# 44 $1'9 #3*11 34 54-+2 15 34 7771"07#$45 -?<424)!24 3/,2 3/-31)38 1?%36>$!34 4"+5 4&-91)49 -4>91: 34 ";#2 #4 72573 64353# 44 83'7 93&7 &62 40<"3 15 38'8667 662*34 -1=324)!24 3%'4 26+61914 -6"37>%!34 4/#0 4"'12"#2 -39>1: 34303"231"'7 3#2 75453# 4416*+517",0 '12 71< 3 15 "#"%9)2+#9078 0 0<224)!24151&2145$6 &64 -5#27>%!34 6600 4(!01511 -28?1: 342'6"52'4-6 452 52554# 44151.7144+4 $23 62 $3 05 31!729 !961 4> 1?124)!24 - 2 "/$51576 -4 17>%!3410#'8 8 %0 .$7 4;<1: 342!!07>%!34 4=&9 64"02"06 -8700: 34150%9153,0 %53 101754# 4417 )2173!5 516 44 "3 05 ""'25 "(825575 34124)!2417& 9164(2 414 -2<97>%!34 9"$0 8%!9 + 1 -7810: 341'6'6158,2 681 112854# 44 8? 9 73'6 )55 31- 4 05 !3$#8%5!!78&2 1 45424)!242"6-42"2 0 395 -1?87>%!3426$.628%)3 '68 -60405 34 9$ 4 8',31#)8 -63964# 44 7'6 25$6 25 32-#4 05 110 #3%71331 6 56524)!2425$'425'%0 ""1 0>67>%!34 1("0 ,#4 158 -51505 34 '%%0 $##81 !0 -5%064# 44 57!7 46.62185 73 #4 05 3#%884#$37%677 67624)!24 8#-7 8&)8 &47 1957>%!34 7)!3 75$21016 -42605 342#2$423=/5 699 -4$164# 44 3;&7 5='63*05 64 $4 05 "5$69$4#091&06 78724)!24 &5"8 '5/6 586 2847>%!34291,429= 4 564 -33705 3420? 5214&2 '24 -3'264# 44 57'8 53#11776 55 %4 05 "7#87)84481'5 ? -818"=)!24 )%0 2-$2 6 3;37>%!341#1%81#+&5 6'6 -24805 34 *#%0 &,&7 568 -2!365# 44 5#5 (-0 97 43 &5 05 "6+39%7'681&3 2 -729"=)!24 200 2%(7 211 99279%!34 77%1 7&&9 8 0 -15905 342#4 22"4*5 695 -1 465# 44113 912 ,7 &58 34 '5 05 3 #$12 8&09#6 3 -6"0"=)!24 17+2 1=$4 177 8>179%!34202!6203!9 $43 2'005 34131!3126%9 5 2 =#265" 4419;)821"-11&27 0 ( ! 373 5973 469 > -5%1"=)!24 9"/4 9'"4 % 3 ;2079%!34146$516?'0 '03 3&105 341)!1017*+5 481 <"165" 4410*9010*&82281 1 ) ! !09 5*15 475 > \1    -*-2       -*-3    ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + XL - CRYSTAL STRUCTURE REFINEMENT - SHELXTL Ver. 5.10 DOS/WIN95/NT + + Copyright(c) 1997 Bruker Analytical X-ray Systems. All Rights Reserved + + sun11 started at 13:15:30 on 14-Mar-2000 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TITL sun11 in P2(1)/c CELL 0.710730 21.361900 12.231900 20.933399 90.000000 98.345001 90.000000 ZERR 4.00 0.001100 0.000600 0.001000 0.000000 0.001000 0.000000 LATT 1 SYMM -X, 0.5+Y, 0.5-Z SFAC C H B N Co UNIT 189 304 8 48 8 V = 5411.91 F(000) = 2030.0 Mu = 0.65 mm-1 Cell Wt = 3806.72 Rho = 1.168 TEMP -100 ACTA SIZE 0.25 0.15 0.1 L.S. 4 BOND FMAP 2 PLAN 20 WGHT 0.100000 FVAR 2.05059 CO1 5 0.191911 0.553620 0.152226 11.00000 0.03391 0.02689 = 0.02149 -0.00026 -0.00114 0.00294 CO2 5 0.267710 0.534190 0.250155 11.00000 0.02947 0.03524 = 0.02187 -0.00392 0.00091 -0.00081 H2 2 0.202128 0.584456 0.228714 11.00000 0.05384 H1 2 0.244907 0.467143 0.179084 11.00000 0.04808 B1 3 0.132074 0.647592 0.020170 11.00000 0.03631 0.02965 = 0.02579 0.00447 0.00268 -0.00015 H3 2 0.110228 0.687504 -0.027520 11.00000 0.02672 B2 3 0.382405 0.583182 0.353868 11.00000 0.03018 0.03973 = 0.03081 -0.00145 0.00081 -0.00212 H4 2 0.422359 0.601501 0.390929 11.00000 0.02833 N1 4 0.144857 0.464706 0.077173 11.00000 0.02940 0.02920 = 0.02489 0.00396 0.00289 0.00115 N2 4 0.117476 0.524790 0.024540 11.00000 0.02920 0.03514 = 0.02679 0.00381 0.00107 0.00383 N3 4 0.242130 0.626100 0.083291 11.00000 0.02871 0.02875 = 0.02624 0.00054 0.00396 0.00002 N4 4 0.204765 0.662847 0.027973 11.00000 0.03384 0.02916 = 0.02765 0.00657 0.00677 -0.00113 N5 4 0.118940 0.663296 0.138037 11.00000 0.03025 0.02905 = 0.02940 -0.00044 0.00490 0.00417 N6 4 0.105763 0.706076 0.076818 11.00000 0.03449 0.02720 = 0.03113 0.00566 0.00560 0.00482 N7 4 0.311267 0.689556 0.268748 11.00000 0.03550 0.03090 = 0.02566 0.00062 0.00326 -0.00157 N8 4 0.363338 0.689452 0.316835 11.00000 0.03056 0.03398 = 0.03124 -0.00329 0.00064 -0.00549 N9 4 0.351477 0.451008 0.262772 11.00000 0.03193 0.03341 = 0.02805 -0.00117 0.00142 0.00131 N10 4 0.399021 0.494079 0.306785 11.00000 0.02916 0.03416 = 0.03556 -0.00181 0.00007 0.00064 N11 4 0.268787 0.517878 0.347643 11.00000 0.03436 0.03374 = 0.02467 -0.00247 0.00038 -0.00246 N12 4 0.325487 0.541537 0.385616 11.00000 0.03179 0.03760 = 0.02134 0.00034 -0.00125 -0.00040 C1 1 0.127013 0.360497 0.066499 11.00000 0.02919 0.02769 = 0.03022 -0.00166 0.00731 0.00063 C2 1 0.087941 0.352367 0.006827 11.00000 0.03694 0.03244 = 0.03226 -0.00301 0.00253 -0.00841 AFIX 43 H2A 2 0.068798 0.287939 -0.012399 11.00000 -1.20000 AFIX 0 C3 1 0.082863 0.456858 -0.018409 11.00000 0.03590 0.04156 = 0.02494 -0.00421 -0.00021 -0.00099 C4 1 0.147698 0.273334 0.115470 11.00000 0.03827 0.02977 = 0.03476 0.00170 0.00053 -0.00128 AFIX 13 H4A 2 0.186188 0.300698 0.143888 11.00000 -1.20000 AFIX 0 C5 1 0.097240 0.252169 0.157705 11.00000 0.07537 0.09785 = 0.08634 0.05426 0.02802 0.00710 AFIX 33 H5A 2 0.092808 0.316603 0.184509 11.00000 -1.50000 H5B 2 0.109360 0.188958 0.185532 11.00000 -1.50000 H5C 2 0.056856 0.237231 0.130442 11.00000 -1.50000 AFIX 0 C6 1 0.165748 0.169265 0.083606 11.00000 0.15720 0.04186 = 0.06273 -0.00590 -0.00306 0.04518 AFIX 33 H6A 2 0.179528 0.114392 0.116792 11.00000 -1.50000 H6B 2 0.200325 0.184489 0.058832 11.00000 -1.50000 H6C 2 0.129082 0.141500 0.054554 11.00000 -1.50000 AFIX 0 C7 1 0.046255 0.495811 -0.080687 11.00000 0.05560 0.04709 = 0.03293 -0.00042 -0.00644 -0.00361 AFIX 33 H7A 2 0.052003 0.574865 -0.084749 11.00000 -1.50000 H7B 2 0.001250 0.479630 -0.081231 11.00000 -1.50000 H7C 2 0.061554 0.458431 -0.116840 11.00000 -1.50000 AFIX 0 C8 1 0.302859 0.636479 0.072587 11.00000 0.03007 0.02882 = 0.03430 -0.00681 0.01128 -0.00482 C9 1 0.303770 0.679158 0.010788 11.00000 0.03888 0.03875 = 0.03723 0.00388 0.01497 -0.00555 AFIX 43 H9A 2 0.340306 0.694939 -0.008573 11.00000 -1.20000 AFIX 0 C10 1 0.242276 0.693947 -0.016583 11.00000 0.04704 0.03061 = 0.02758 0.00142 0.01268 -0.00472 C11 1 0.358203 0.598606 0.120173 11.00000 0.02872 0.04471 = 0.03043 -0.00177 0.00806 -0.00295 AFIX 13 H11A 2 0.341599 0.570778 0.159386 11.00000 -1.20000 AFIX 0 C12 1 0.392209 0.504586 0.091649 11.00000 0.05062 0.04926 = 0.05078 0.00069 0.00766 0.01035 AFIX 33 H12A 2 0.362067 0.445482 0.078658 11.00000 -1.50000 H12B 2 0.426309 0.477280 0.124116 11.00000 -1.50000 H12C 2 0.410071 0.530670 0.053870 11.00000 -1.50000 AFIX 0 C13 1 0.405494 0.690765 0.141325 11.00000 0.04026 0.06141 = 0.06643 -0.01646 0.00599 -0.00928 AFIX 33 H13A 2 0.383670 0.750751 0.159946 11.00000 -1.50000 H13B 2 0.423535 0.717566 0.103815 11.00000 -1.50000 H13C 2 0.439460 0.662799 0.173715 11.00000 -1.50000 AFIX 0 C14 1 0.215752 0.732193 -0.082775 11.00000 0.05904 0.04985 = 0.03697 0.01510 0.01316 -0.00264 AFIX 33 H14A 2 0.250472 0.750499 -0.106759 11.00000 -1.50000 H14B 2 0.189510 0.797111 -0.079537 11.00000 -1.50000 H14C 2 0.189873 0.674057 -0.105449 11.00000 -1.50000 AFIX 0 C15 1 0.082923 0.717797 0.175284 11.00000 0.02932 0.03209 = 0.03367 -0.00330 0.00348 -0.00008 C16 1 0.047543 0.797058 0.138171 11.00000 0.03505 0.03938 = 0.04659 0.00235 0.01323 0.00824 AFIX 43 H16A 2 0.018646 0.847207 0.152588 11.00000 -1.20000 AFIX 0 C17 1 0.062591 0.788590 0.076538 11.00000 0.02928 0.03176 = 0.04917 0.00886 0.00486 0.00189 C18 1 0.080164 0.686945 0.244307 11.00000 0.03454 0.05131 = 0.03247 -0.01137 0.00419 0.00374 AFIX 13 H18A 2 0.123946 0.667757 0.265012 11.00000 -1.20000 AFIX 0 C19 1 0.038498 0.585698 0.245994 11.00000 0.05489 0.07583 = 0.03314 0.01139 0.00703 -0.00984 AFIX 33 H19A 2 0.054512 0.526845 0.221023 11.00000 -1.50000 H19B 2 -0.005042 0.603436 0.227232 11.00000 -1.50000 H19C 2 0.039310 0.561898 0.290809 11.00000 -1.50000 AFIX 0 C20 1 0.056284 0.780929 0.282626 11.00000 0.04939 0.08177 = 0.04314 -0.02216 0.01433 0.00909 AFIX 33 H20A 2 0.083886 0.844612 0.281213 11.00000 -1.50000 H20B 2 0.056649 0.758217 0.327573 11.00000 -1.50000 H20C 2 0.013030 0.800117 0.263620 11.00000 -1.50000 AFIX 0 C21 1 0.040598 0.855983 0.017915 11.00000 0.04746 0.04710 = 0.06024 0.02349 0.01190 0.01709 AFIX 33 H21A 2 0.060335 0.829052 -0.018493 11.00000 -1.50000 H21B 2 0.052568 0.932503 0.026497 11.00000 -1.50000 H21C 2 -0.005513 0.850532 0.007346 11.00000 -1.50000 AFIX 0 C22 1 0.302559 0.794583 0.249656 11.00000 0.04288 0.02573 = 0.03237 -0.00419 0.00968 -0.00490 C23 1 0.349166 0.860293 0.284707 11.00000 0.04563 0.02757 = 0.04919 -0.00229 0.00789 -0.00920 AFIX 43 H23A 2 0.354202 0.936948 0.280215 11.00000 -1.20000 AFIX 0 C24 1 0.386157 0.792533 0.326800 11.00000 0.03314 0.03956 = 0.04723 -0.01091 0.01227 -0.00839 C25 1 0.248140 0.832184 0.200967 11.00000 0.05568 0.02197 = 0.03570 -0.00008 -0.00038 -0.00438 AFIX 13 H25A 2 0.223602 0.766328 0.183643 11.00000 -1.20000 AFIX 0 C26 1 0.269138 0.894156 0.143926 11.00000 0.09198 0.04066 = 0.04819 0.00901 0.02523 0.01708 AFIX 33 H26A 2 0.296907 0.847317 0.122417 11.00000 -1.50000 H26B 2 0.292059 0.960459 0.159774 11.00000 -1.50000 H26C 2 0.231850 0.914251 0.113176 11.00000 -1.50000 AFIX 0 C27 1 0.204270 0.905576 0.233946 11.00000 0.04421 0.04767 = 0.05637 0.00341 0.00572 0.00257 AFIX 33 H27A 2 0.190741 0.866396 0.270425 11.00000 -1.50000 H27B 2 0.167083 0.925041 0.202893 11.00000 -1.50000 H27C 2 0.226933 0.972224 0.249609 11.00000 -1.50000 AFIX 0 C28 1 0.442010 0.820326 0.376342 11.00000 0.03656 0.04873 = 0.07171 -0.01679 0.00169 -0.01018 AFIX 33 H28A 2 0.458368 0.753553 0.398679 11.00000 -1.50000 H28B 2 0.428937 0.871899 0.407712 11.00000 -1.50000 H28C 2 0.475172 0.853662 0.354964 11.00000 -1.50000 AFIX 0 C29 1 0.376389 0.363791 0.235752 11.00000 0.03942 0.02935 = 0.03177 0.00181 0.00699 0.00558 C30 1 0.440467 0.353631 0.261637 11.00000 0.03703 0.03618 = 0.05118 0.00182 0.00805 0.01233 AFIX 43 H30A 2 0.469274 0.299994 0.250695 11.00000 -1.20000 AFIX 0 C31 1 0.453440 0.436689 0.306042 11.00000 0.03007 0.03681 = 0.04672 0.00408 -0.00014 0.00495 C32 1 0.334743 0.288892 0.190838 11.00000 0.04371 0.03195 = 0.04077 -0.00632 0.00367 0.00746 AFIX 13 H32A 2 0.305458 0.334863 0.160306 11.00000 -1.20000 AFIX 0 C33 1 0.373492 0.216763 0.151230 11.00000 0.05990 0.05534 = 0.07513 -0.02069 0.01444 0.01182 AFIX 33 H33A 2 0.398082 0.263167 0.125889 11.00000 -1.50000 H33B 2 0.344874 0.170345 0.122070 11.00000 -1.50000 H33C 2 0.402289 0.170669 0.180411 11.00000 -1.50000 AFIX 0 C34 1 0.295051 0.218287 0.229725 11.00000 0.06387 0.03769 = 0.05395 0.00299 0.00510 -0.00469 AFIX 33 H34A 2 0.270796 0.265423 0.255000 11.00000 -1.50000 H34B 2 0.322957 0.170810 0.258922 11.00000 -1.50000 H34C 2 0.265905 0.173275 0.200230 11.00000 -1.50000 AFIX 0 C35 1 0.513800 0.464500 0.348333 11.00000 0.03407 0.05374 = 0.07591 -0.00182 -0.00564 0.00434 AFIX 33 H35A 2 0.507143 0.528315 0.374843 11.00000 -1.50000 H35B 2 0.546511 0.481180 0.321462 11.00000 -1.50000 H35C 2 0.527351 0.402251 0.376444 11.00000 -1.50000 AFIX 0 C36 1 0.229555 0.480197 0.386761 11.00000 0.03987 0.02913 = 0.02793 0.00082 0.00713 0.00047 C37 1 0.260862 0.478244 0.450544 11.00000 0.04742 0.05003 = 0.02598 0.00620 0.00713 -0.00101 AFIX 43 H37A 2 0.244101 0.454825 0.487885 11.00000 -1.20000 AFIX 0 C38 1 0.321025 0.517379 0.447794 11.00000 0.04523 0.03888 = 0.02293 0.00158 0.00025 0.00230 C39 1 0.163030 0.447129 0.360522 11.00000 0.03558 0.03826 = 0.03143 0.00182 0.00703 -0.00336 AFIX 13 H39A 2 0.150412 0.488914 0.319620 11.00000 -1.20000 AFIX 0 C40 1 0.157190 0.327601 0.344118 11.00000 0.06232 0.08421 = 0.19220 -0.07183 -0.01159 0.00001 AFIX 33 H40A 2 0.181614 0.311297 0.309098 11.00000 -1.50000 H40B 2 0.112602 0.309396 0.330312 11.00000 -1.50000 H40C 2 0.173544 0.284168 0.382245 11.00000 -1.50000 AFIX 0 C41 1 0.116632 0.476430 0.406084 11.00000 0.05481 0.13522 = 0.06377 -0.02975 0.02887 -0.03600 AFIX 33 H41A 2 0.073899 0.454360 0.386955 11.00000 -1.50000 H41B 2 0.117573 0.555554 0.413513 11.00000 -1.50000 H41C 2 0.128407 0.438329 0.447257 11.00000 -1.50000 AFIX 0 C42 1 0.374755 0.532780 0.502614 11.00000 0.05235 0.07098 = 0.02862 -0.00003 -0.00502 -0.00068 AFIX 33 H42A 2 0.411593 0.562813 0.485702 11.00000 -1.50000 H42B 2 0.385897 0.462107 0.523231 11.00000 -1.50000 H42C 2 0.361592 0.583401 0.534430 11.00000 -1.50000 HKLF 4 Covalent radii and connectivity table for sun11 in P2(1)/c C 0.770 H 0.320 B 0.820 N 0.700 CO 1.250 Co1 - N5 N1 N3 Co2 Co2 - N9 N11 N7 Co1 B1 - N2 N4 N6 B2 - N8 N10 N12 N1 - C1 N2 Co1 N2 - C3 N1 B1 N3 - C8 N4 Co1 N4 - C10 N3 B1 N5 - C15 N6 Co1 N6 - C17 N5 B1 N7 - C22 N8 Co2 N8 - C24 N7 B2 N9 - C29 N10 Co2 N10 - C31 N9 B2 N11 - C36 N12 Co2 N12 - C38 N11 B2 C1 - N1 C2 C4 C2 - C3 C1 C3 - N2 C2 C7 C4 - C1 C5 C6 C5 - C4 C6 - C4 C7 - C3 C8 - N3 C9 C11 C9 - C10 C8 C10 - C9 N4 C14 C11 - C8 C12 C13 C12 - C11 C13 - C11 C14 - C10 C15 - N5 C16 C18 C16 - C17 C15 C17 - N6 C16 C21 C18 - C15 C19 C20 C19 - C18 C20 - C18 C21 - C17 C22 - N7 C23 C25 C23 - C24 C22 C24 - N8 C23 C28 C25 - C22 C27 C26 C26 - C25 C27 - C25 C28 - C24 C29 - N9 C30 C32 C30 - C31 C29 C31 - N10 C30 C35 C32 - C29 C34 C33 C33 - C32 C34 - C32 C35 - C31 C36 - N11 C37 C39 C37 - C38 C36 C38 - N12 C37 C42 C39 - C36 C40 C41 C40 - C39 C41 - C39 C42 - C38 25283 Reflections read, of which 0 rejected -28 =< h =< 26, -10 =< k =< 15, -27 =< l =< 26, Max. 2-theta = 56.66 0 Systematic absence violations Inconsistent equivalents etc. h k l Fo^2 Sigma(Fo^2) N Esd of mean(Fo^2) 4 0 0 87479.29 407.53 2 2116.50 3 1 1 20092.73 148.11 2 1557.50 10 1 1 58002.25 454.22 2 2843.00 12 1 1 69362.43 564.22 2 3209.50 -1 2 1 22015.37 57.53 4 340.46 1 2 1 158499.41 406.40 2 7548.50 3 2 1 3845.20 63.13 3 440.01 11 6 1 80868.45 594.83 2 5421.00 -4 0 2 74247.77 361.79 2 2480.50 -2 1 2 12515.17 25.76 5 193.25 6 1 2 20335.47 289.37 2 1933.50 10 1 2 27756.78 353.38 2 1914.50 1 1 3 39252.86 93.45 4 600.30 10 1 3 73615.86 576.20 2 4775.00 8 3 3 27399.99 335.11 2 2487.00 -10 0 6 90176.59 628.47 2 3318.6 0.00062 0.00029 0.00000 0.00319 0.00610 0.00369 0.00378 0.00266 0.00357 0.00212 H41A 0.07390 0.45436 0.38695 1.00000 0.12388 0.00000 0.00000 H41B 0.11757 0.55556 0.41351 1.00000 0.12388 0.00000 0.00000 H41C 0.12841 0.43833 0.44726 1.00000 0.12388 0.00000 0.00000 C42 0.37476 0.53278 0.50261 1.00000 0.05236 0.07097 0.02862 -0.00003 -0.00502 -0.00069 0.05173 0.00832 0.00022 0.00044 0.00021 0.00000 0.00262 0.00359 0.00216 0.00210 0.00176 0.00234 0.00120 H42A 0.41159 0.56281 0.48570 1.00000 0.07759 0.00000 0.00000 H42B 0.38590 0.46211 0.52323 1.00000 0.07759 0.00000 0.00000 H42C 0.36159 0.58340 0.53443 1.00000 0.07759 0.00000 0.00000 Final Structure Factor Calculation for sun11 in P2(1)/c Total number of l.s. parameters = 539 Maximum vector length = 511 Memory required = 6555 / 24017 wR2 = 0.1955 before cycle 5 for 11409 data and 0 / 539 parameters GooF = S = 1.184; Restrained GooF = 1.184 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 = 0.0667 for 8165 Fo > 4sig(Fo) and 0.0967 for all 11409 data wR2 = 0.1955, GooF = S = 1.184, Restrained GooF = 1.184 for all data Occupancy sum of asymmetric unit = 58.00 for non-hydrogen and 70.00 for hydrogen atoms Principal mean square atomic displacements U 0.0375 0.0261 0.0202 Co1 0.0363 0.0308 0.0203 Co2 0.0372 0.0322 0.0228 B1 0.0402 0.0347 0.0269 B2 0.0316 0.0298 0.0224 N1 0.0373 0.0316 0.0231 N2 0.0289 0.0287 0.0261 N3 0.0351 0.0341 0.0208 N4 0.0339 0.0295 0.0251 N5 0.0382 0.0319 0.0225 N6 0.0364 0.0304 0.0256 N7 0.0380 0.0349 0.0240 N8 0.0356 0.0319 0.0268 N9 0.0395 0.0334 0.0273 N10 0.0371 0.0338 0.0230 N11 0.0377 0.0347 0.0199 N12 0.0325 0.0287 0.0250 C1 0.0435 0.0341 0.0247 C2 0.0426 0.0382 0.0229 C3 0.0428 0.0322 0.0292 C4 0.1480 0.0734 0.0334 C5 0.1802 0.0613 0.0260 C6 0.0642 0.0466 0.0286 C7 0.0427 0.0246 0.0239 C8 0.0467 0.0418 0.0236 C9 0.0494 0.0311 0.0225 C10 0.0455 0.0323 0.0250 C11 0.0603 0.0507 0.0395 C12 0.0807 0.0523 0.0356 C13 0.0601 0.0596 0.0244 C14 0.0365 0.0300 0.0289 C15 0.0518 0.0405 0.0266 C16 0.0530 0.0303 0.0271 C17 0.0578 0.0341 0.0267 C18 0.0828 0.0516 0.0292 C19 0.0933 0.0533 0.0254 C20 0.0816 0.0471 0.0249 C21 0.0455 0.0307 0.0235 C22 0.0508 0.0476 0.0237 C23 0.0577 0.0330 0.0273 C24 0.0596 0.0344 0.0214 C25 0.1003 0.0418 0.0343 C26 0.0578 0.0484 0.0425 C27 0.0810 0.0499 0.0279 C28 0.0421 0.0310 0.0268 C29 0.0521 0.0477 0.0241 C30 0.0499 0.0394 0.0260 C31 0.0512 0.0398 0.0261 C32 0.0891 0.0663 0.0336 C33 0.0667 0.0534 0.0364 C34 0.0827 0.0540 0.0311 C35 0.0400 0.0293 0.0269 C36 0.0518 0.0472 0.0239 C37 0.0474 0.0387 0.0223 C38 0.0406 0.0351 0.0289 C39 0.2381 0.0653 0.0444 C40 may be split into 0.1574 0.3204 0.3531 and 0.1569 0.3348 0.3351 0.1584 0.0557 0.0336 C41 0.0710 0.0584 0.0257 C42 Analysis of variance for reflections employed in refinement K = Mean[Fo^2] / Mean[Fc^2] for group Fc/Fc(max) 0.000 0.008 0.016 0.024 0.033 0.043 0.055 0.070 0.093 0.135 1.000 Number in group 1177. 1166. 1111. 1139. 1123. 1182. 1122. 1136. 1110. 1143. GooF 1.466 1.212 1.015 1.240 1.459 1.349 1.164 1.014 0.932 0.752 K 15.096 2.648 1.298 1.003 1.011 1.055 1.044 1.009 0.989 0.995 Resolution(A) 0.75 0.80 0.84 0.88 0.93 0.99 1.07 1.18 1.35 1.70 inf Number in group 1171. 1129. 1144. 1139. 1127. 1146. 1125. 1150. 1135. 1143. GooF 1.674 1.458 1.199 1.041 0.992 0.946 0.918 0.925 1.071 1.341 K 1.195 1.128 1.045 1.036 1.002 0.988 0.977 0.993 0.994 1.010 R1 0.248 0.221 0.174 0.148 0.117 0.097 0.079 0.064 0.054 0.043 Recommended weighting scheme: WGHT 0.0622 6.8216 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) -4 5 6 443.32 147.10 6.97 0.032 1.92 -3 4 7 505.21 198.05 6.53 0.037 2.10 -8 2 5 344.02 108.92 5.65 0.027 2.23 -5 6 1 570.32 279.84 5.47 0.044 1.84 25 1 7 170.23 7.65 5.43 0.007 0.78 -10 5 25 19.26 222.57 5.19 0.039 0.77 18 4 16 456.12 174.97 4.83 0.034 0.79 -19 5 21 229.96 5.43 4.80 0.006 0.76 6 6 22 577.17 262.01 4.53 0.042 0.81 1 8 22 52.08 220.79 4.52 0.039 0.80 3 12 17 426.40 128.20 4.51 0.030 0.77 1 5 5 717.01 318.47 4.45 0.047 2.08 26 2 5 216.41 12.38 4.44 0.009 0.77 4 6 0 720.10 281.01 4.42 0.044 1.90 -1 11 17 8.56 254.44 4.36 0.042 0.82 1 13 16 454.70 197.77 4.35 0.037 0.76 5 12 16 562.19 231.30 4.28 0.040 0.77 2 6 24 35.43 194.17 4.26 0.036 0.78 -7 13 15 709.40 331.79 4.25 0.047 0.77 -10 4 3 50.97 229.19 4.22 0.039 1.74 -8 3 27 56.36 240.04 4.21 0.040 0.75 -8 3 10 302.15 126.99 4.19 0.029 1.61 19 0 16 923.19 513.03 4.07 0.059 0.79 2 11 18 236.39 13.77 4.06 0.010 0.79 1 4 26 501.31 224.81 4.05 0.039 0.77 -22 7 13 155.82 12.47 4.04 0.009 0.79 14 9 15 673.72 338.43 4.01 0.048 0.78 5 6 22 316.53 95.17 3.97 0.025 0.82 -11 3 4 557.49 318.75 3.97 0.047 1.72 20 1 14 112.67 2.73 3.95 0.004 0.80 16 0 20 392.15 168.73 3.94 0.034 0.76 5 6 1 227.41 107.67 3.93 0.027 1.82 4 4 24 175.98 14.78 3.92 0.010 0.80 -3 5 24 106.54 349.83 3.91 0.049 0.82 -28 2 2 396.67 142.75 3.91 0.031 0.76 11 5 20 612.13 314.75 3.88 0.046 0.81 25 0 8 438.53 158.29 3.88 0.033 0.77 8 4 6 769.98 474.58 3.85 0.057 1.65 -3 2 26 36.15 198.32 3.85 0.037 0.80 -7 3 8 156.23 54.92 3.79 0.019 1.88 -9 0 6 229.42 96.33 3.77 0.026 2.09 -9 4 4 301.20 519.82 3.77 0.059 1.82 15 10 13 586.92 295.69 3.77 0.045 0.77 11 8 16 3.33 233.57 3.70 0.040 0.84 11 9 14 321.76 64.15 3.65 0.021 0.85 15 5 18 708.21 404.38 3.65 0.052 0.79 1 5 3 1220.28 804.28 3.63 0.074 2.28 2 9 21 381.45 172.06 3.63 0.034 0.79 27 2 4 157.43 23.37 3.61 0.013 0.75 0 7 1 93.51 29.75 3.60 0.014 1.74 Bond lengths and angles Co1 - Distance Angles N5 2.0453 (0.0030) N1 2.0502 (0.0031) 87.60 (0.12) N3 2.1139 (0.0029) 94.44 (0.12) 86.58 (0.12) Co2 2.4325 (0.0007) 125.91 (0.09) 141.84 (0.09) 105.94 (0.08) Co1 - N5 N1 N3 Co2 - Distance Angles N9 2.0420 (0.0031) N11 2.0473 (0.0031) 86.54 (0.13) N7 2.1269 (0.0032) 94.00 (0.12) 87.90 (0.12) Co1 2.4325 (0.0007) 128.41 (0.09) 139.41 (0.09) 106.67 (0.08) Co2 - N9 N11 N7 B1 - Distance Angles N2 1.5395 (0.0055) N4 1.5489 (0.0051) 108.66 (0.31) N6 1.5580 (0.0052) 107.71 (0.30) 109.35 (0.31) B1 - N2 N4 B2 - Distance Angles N8 1.5378 (0.0057) N10 1.5449 (0.0056) 110.08 (0.32) N12 1.5537 (0.0052) 109.04 (0.32) 107.94 (0.33) B2 - N8 N10 N1 - Distance Angles C1 1.3399 (0.0048) N2 1.3817 (0.0040) 107.21 (0.29) Co1 2.0502 (0.0031) 136.75 (0.25) 115.63 (0.23) N1 - C1 N2 N2 - Distance Angles C3 1.3611 (0.0047) N1 1.3817 (0.0040) 109.18 (0.31) B1 1.5395 (0.0055) 130.67 (0.32) 120.03 (0.30) N2 - C3 N1 N3 - Distance Angles C8 1.3541 (0.0043) N4 1.3827 (0.0041) 106.34 (0.29) Co1 2.1139 (0.0029) 138.21 (0.26) 114.81 (0.21) N3 - C8 N4 N4 - Distance Angles C10 1.3688 (0.0045) N3 1.3827 (0.0041) 109.70 (0.30) B1 1.5489 (0.0051) 129.69 (0.32) 119.81 (0.28) N4 - C10 N3 N5 - Distance Angles C15 1.3485 (0.0046) N6 1.3750 (0.0041) 107.09 (0.30) Co1 2.0453 (0.0030) 136.64 (0.26) 115.69 (0.22) N5 - C15 N6 N6 - Distance Angles C17 1.3666 (0.0049) N5 1.3750 (0.0041) 109.38 (0.30) B1 1.5580 (0.0052) 130.81 (0.33) 119.14 (0.30) N6 - C17 N5 N7 - Distance Angles C22 1.3502 (0.0050) N8 1.3877 (0.0041) 106.09 (0.31) Co2 2.1269 (0.0032) 139.30 (0.26) 114.53 (0.23) N7 - C22 N8 N8 - Distance Angles C24 1.3570 (0.0052) N7 1.3877 (0.0041) 110.05 (0.33) B2 1.5378 (0.0057) 130.16 (0.34) 119.49 (0.30) N8 - C24 N7 N9 - Distance Angles C29 1.3523 (0.0047) N10 1.3734 (0.0042) 106.60 (0.30) Co2 2.0420 (0.0031) 136.86 (0.26) 116.39 (0.24) N9 - C29 N10 N10 - Distance Angles C31 1.3600 (0.0048) N9 1.3734 (0.0042) 110.15 (0.32) B2 1.5449 (0.0056) 130.34 (0.33) 118.85 (0.29) N10 - C31 N9 N11 - Distance Angles C36 1.3359 (0.0046) N12 1.3796 (0.0040) 107.20 (0.30) Co2 2.0473 (0.0031) 136.67 (0.26) 115.84 (0.23) N11 - C36 N12 N12 - Distance Angles C38 1.3515 (0.0046) N11 1.3796 (0.0040) 109.29 (0.30) B2 1.5537 (0.0053) 130.74 (0.31) 119.90 (0.29) N12 - C38 N11 C1 - Distance Angles N1 1.3399 (0.0048) C2 1.4015 (0.0051) 109.53 (0.33) C4 1.5005 (0.0053) 120.91 (0.32) 129.55 (0.36) C1 - N1 C2 C2 - Distance Angles C3 1.3812 (0.0056) C1 1.4015 (0.0051) 106.19 (0.34) C2 - C3 C3 - Distance Angles N2 1.3611 (0.0047) C2 1.3812 (0.0056) 107.90 (0.33) C7 1.4974 (0.0055) 123.08 (0.38) 129.02 (0.37) C3 - N2 C2 C4 - Distance Angles C1 1.5005 (0.0053) C5 1.5123 (0.0064) 110.91 (0.37) C6 1.5128 (0.0064) 111.43 (0.37) 111.26 (0.49) C4 - C1 C5 C5 - Distance Angles C4 1.5123 (0.0064) C5 - C6 - Distance Angles C4 1.5128 (0.0064) C6 - C7 - Distance Angles C3 1.4974 (0.0055) C7 - C8 - Distance Angles N3 1.3541 (0.0043) C9 1.3978 (0.0052) 109.30 (0.33) C11 1.5043 (0.0053) 122.77 (0.33) 127.79 (0.33) C8 - N3 C9 C9 - Distance Angles C10 1.3668 (0.0056) C8 1.3978 (0.0052) 107.21 (0.32) C9 - C10 C10 - Distance Angles C9 1.3668 (0.0056) N4 1.3688 (0.0044) 107.43 (0.34) C14 1.4940 (0.0056) 129.96 (0.35) 122.57 (0.37) C10 - C9 N4 C11 - Distance Angles C8 1.5043 (0.0053) C12 1.5273 (0.0059) 110.22 (0.33) C13 1.5354 (0.0058) 112.70 (0.37) 109.58 (0.34) C11 - C8 C12 C12 - Distance Angles C11 1.5273 (0.0059) C12 - C13 - Distance Angles C11 1.5354 (0.0058) C13 - C14 - Distance Angles C10 1.4940 (0.0056) C14 - C15 - Distance Angles N5 1.3485 (0.0046) C16 1.3944 (0.0055) 109.28 (0.34) C18 1.5028 (0.0054) 122.48 (0.35) 128.07 (0.36) C15 - N5 C16 C16 - Distance Angles C17 1.3780 (0.0058) C15 1.3944 (0.0055) 106.75 (0.35) C16 - C17 C17 - Distance Angles N6 1.3666 (0.0049) C16 1.3780 (0.0058) 107.49 (0.35) C21 1.4963 (0.0057) 122.80 (0.38) 129.67 (0.39) C17 - N6 C16 C18 - Distance Angles C15 1.5028 (0.0055) C1 1 13 3 19.41 1.28 2 13 3 -0.89 0.73 3 13 3 3.90 0.95 4 13 3 5.06 1.18 -5 -13 -3 3.95 1.01 5 13 3 3.96 3.07 5 13 3 2.53 0.94 6 13 3 3.94 1.02 6 13 3 4.70 0.93 -6 -13 -3 5.92 1.15 7 13 3 26.65 1.78 7 13 3 24.01 1.42 -7 -13 -3 23.57 8.62 -8 -13 -3 1.49 1.09 8 13 3 1.91 0.93 8 13 3 2.43 1.03 9 13 3 2.29 0.89 9 13 3 0.96 1.00 -9 -13 -3 2.32 1.06 10 13 3 13.27 1.49 11 13 3 7.73 1.40 5 -13 -4 -1.33 0.95 4 -13 -4 3.09 1.08 3 -13 -4 5.98 2.09 0 13 4 0.98 2.44 1 13 4 0.34 3.32 2 13 4 7.18 1.26 3 13 4 1.60 0.86 4 13 4 1.54 1.15 -5 -13 -4 -1.22 0.75 5 13 4 0.46 1.29 5 13 4 0.93 0.89 -6 -13 -4 5.21 1.10 6 13 4 6.97 1.16 6 13 4 4.43 1.05 7 13 4 0.17 0.84 -7 -13 -4 0.70 0.85 7 13 4 0.18 0.85 8 13 4 1.44 0.93 8 13 4 4.31 1.01 -8 -13 -4 3.05 1.13 -9 -13 -4 1.63 1.25 9 13 4 1.04 0.91 9 13 4 2.36 1.01 10 13 4 2.70 1.06 5 -13 -5 -0.59 1.26 4 -13 -5 -1.71 0.82 3 -13 -5 4.17 1.77 0 13 5 2.05 1.89 1 13 5 -0.53 1.15 2 13 5 10.23 1.18 3 13 5 0.31 0.87 4 13 5 2.35 1.01 5 13 5 1.23 1.09 6 13 5 7.16 1.07 6 13 5 9.09 1.20 -6 -13 -5 7.82 1.18 -7 -13 -5 2.02 0.90 7 13 5 1.83 0.91 7 13 5 2.36 0.88 -8 -13 -5 7.32 1.21 8 13 5 8.76 1.27 8 13 5 7.48 1.12 9 13 5 1.37 0.89 -9 -13 -5 0.30 5.28 9 13 5 1.33 0.90 10 13 5 0.44 0.95 4 -13 -6 2.30 1.05 3 -13 -6 0.26 0.97 2 -13 -6 4.28 1.26 -1 13 6 0.30 0.85 0 13 6 3.58 0.95 1 13 6 10.38 1.20 2 13 6 -0.68 0.79 3 13 6 12.44 1.27 4 13 6 8.32 1.21 5 13 6 4.90 1.10 -6 -13 -6 0.32 23.07 6 13 6 -0.32 0.76 6 13 6 0.95 0.88 7 13 6 8.95 1.16 7 13 6 7.02 1.27 -7 -13 -6 5.50 9.03 -8 -13 -6 4.96 1.85 8 13 6 7.32 1.12 8 13 6 8.78 1.24 -9 -13 -6 2.72 2.10 9 13 6 2.25 0.98 9 13 6 0.82 0.89 -10 -13 -6 5.01 1.18 10 13 6 5.30 1.18 0 13 7 2.41 0.98 1 13 7 0.20 0.81 2 13 7 21.91 1.51 3 13 7 15.90 1.36 4 13 7 -0.44 1.60 5 13 7 3.91 1.00 6 13 7 12.93 1.34 7 13 7 0.14 0.86 7 13 7 -0.15 0.77 -7 -13 -7 0.28 0.90 8 13 7 1.14 0.90 8 13 7 0.12 0.83 -8 -13 -7 0.87 1.03 -9 -13 -7 6.37 1.28 9 13 7 9.44 1.21 9 13 7 8.83 1.26 -10 -13 -7 -0.80 1.00 10 13 7 -1.08 0.96 -2 13 8 0.64 0.85 -1 13 8 2.91 1.26 0 13 8 -0.62 1.46 1 13 8 4.91 3.32 2 13 8 7.57 1.18 3 13 8 0.45 0.77 4 13 8 2.72 1.10 5 13 8 7.35 1.28 6 13 8 1.02 0.91 -7 -13 -8 1.00 1.53 7 13 8 0.91 0.92 7 13 8 0.36 0.92 8 13 8 0.94 0.91 8 13 8 -0.70 0.80 -8 -13 -8 0.93 0.96 -9 -13 -8 -0.28 1.22 -1 13 9 2.44 1.00 0 13 9 4.34 1.17 1 13 9 3.54 1.01 2 13 9 -1.24 0.82 3 13 9 -0.82 0.81 4 13 9 13.07 1.31 5 13 9 2.72 0.98 6 13 9 0.77 0.96 7 13 9 10.82 1.28 -7 -13 -9 8.88 1.33 -1 -14 5 3.63 3.43 1 14 -5 2.22 0.86 2 14 -5 5.86 1.02 -2 -14 5 6.36 1.14 0 14 -4 -0.57 0.74 0 -14 4 -0.93 0.94 -1 -14 4 6.93 1.13 1 14 -4 7.96 1.07 2 14 -4 6.08 1.07 -2 -14 4 3.14 1.46 -3 -14 4 -0.97 0.87 3 14 -4 -0.55 2.07 -1 14 -3 0.76 1.39 1 -14 3 0.87 0.83 0 -14 3 0.64 1.01 0 14 -3 -0.38 0.66 1 14 -3 7.97 1.18 -1 -14 3 6.27 3.54 -2 -14 3 1.02 0.92 2 14 -3 1.75 0.85 3 14 -3 0.53 0.80 -3 -14 3 -0.72 0.92 4 14 -3 6.36 1.00 -4 -14 3 5.66 1.25 0 14 -2 16.43 1.28 0 -14 2 12.24 1.29 1 14 -2 0.99 0.74 -1 -14 2 -1.12 0.93 2 14 -2 2.09 0.87 -2 -14 2 0.48 1.19 -3 -14 2 13.48 1.51 3 14 -2 14.58 1.24 -4 -14 2 2.46 1.01 4 14 -2 3.45 8.27 5 14 -2 0.50 1.18 -5 -14 2 -0.15 1.02 2 14 -1 12.27 1.20 -2 -14 1 9.45 1.25 3 14 -1 0.28 0.76 -3 -14 1 1.08 0.86 4 14 -1 17.56 1.69 -4 -14 1 15.72 1.39 -5 -14 1 15.96 1.75 5 14 -1 18.21 2.21 -6 -14 1 1.85 1.11 6 14 -1 -0.48 0.80 2 14 0 -0.30 0.67 -2 -14 0 1.07 0.82 3 14 0 6.17 1.21 -3 -14 0 7.23 1.23 -4 -14 0 6.99 1.24 4 14 0 6.92 1.04 5 14 0 1.80 0.90 -5 -14 0 1.50 0.94 6 14 0 3.48 1.03 -6 -14 0 3.00 1.14 7 14 0 4.40 1.03 -7 -14 0 5.09 1.15 8 14 0 2.03 0.96 9 14 0 -0.12 0.97 10 14 0 3.69 1.20 3 14 1 2.05 1.32 -3 -14 -1 1.34 0.94 4 14 1 1.01 2.99 -4 -14 -1 0.45 0.94 5 14 1 4.61 1.54 -5 -14 -1 2.39 1.83 5 14 1 0.83 0.91 -6 -14 -1 3.15 3.16 6 14 1 2.16 0.88 6 14 1 0.15 0.88 7 14 1 0.76 0.91 -7 -14 -1 1.20 1.05 7 14 1 0.53 1.02 8 14 1 -1.05 0.93 8 14 1 -1.60 0.80 -8 -14 -1 -1.54 0.95 9 14 1 4.92 1.11 10 14 1 1.43 1.01 4 14 2 11.31 1.25 -4 -14 -2 12.89 2.85 4 14 2 11.43 2.03 5 14 2 19.43 1.37 5 14 2 18.83 1.44 -5 -14 -2 18.59 1.50 6 14 2 3.12 0.98 -6 -14 -2 1.20 0.98 6 14 2 2.73 0.99 7 14 2 11.57 1.31 -7 -14 -2 11.67 1.50 7 14 2 11.89 1.40 8 14 2 6.76 1.26 -8 -14 -2 3.33 8.09 8 14 2 5.71 1.11 9 14 2 2.04 1.09 10 14 2 1.93 1.07 4 -14 -3 10.06 1.46 3 14 3 15.44 1.69 4 14 3 4.25 1.21 5 14 3 4.08 1.06 5 14 3 4.98 1.20 -5 -14 -3 6.38 1.19 -6 -14 -3 40.69 4.77 6 14 3 43.09 2.39 6 14 3 45.44 1.89 7 14 3 10.81 1.26 7 14 3 11.58 1.39 -7 -14 -3 12.35 17.07 8 14 3 0.46 0.83 -8 -14 -3 0.92 2.18 8 14 3 -0.04 0.96 -9 -14 -3 5.26 1.31 9 14 3 3.99 1.06 9 14 3 3.90 1.13 10 14 3 8.22 1.40 4 -14 -4 -0.16 1.08 2 14 4 10.10 1.37 3 14 4 0.21 0.91 4 14 4 0.66 0.91 5 14 4 9.52 1.38 -5 -14 -4 11.32 1.36 5 14 4 9.90 1.39 6 14 4 9.40 1.24 6 14 4 10.50 1.49 -6 -14 -4 11.14 1.81 -7 -14 -4 0.91 0.93 7 14 4 0.95 1.24 7 14 4 2.10 1.02 8 14 4 1.09 0.91 8 14 4 0.93 0.92 -8 -14 -4 0.77 1.16 9 14 4 1.66 1.06 9 14 4 1.90 1.09 -9 -14 -4 1.42 1.10 1 14 5 5.57 1.06 2 14 5 0.49 0.93 3 14 5 0.13 0.77 4 14 5 1.14 0.90 5 14 5 18.53 1.50 -6 -14 -5 1.97 1.13 6 14 5 0.86 0.89 6 14 5 2.46 1.06 7 14 5 3.71 1.11 7 14 5 4.71 1.29 -7 -14 -5 4.20 1.16 8 14 5 4.56 1.18 -8 -14 -5 1.93 1.16 8 14 5 1.85 0.97 -9 -14 -5 0.31 3.73 9 14 5 0.98 0.96 9 14 5 -1.50 0.96 0 14 6 5.91 1.11 1 14 6 2.64 0.91 2 14 6 9.62 1.17 3 14 6 6.27 1.13 4 14 6 4.16 1.17 6 14 6 12.38 1.34 -6 -14 -6 12.83 20.80 6 14 6 9.96 1.37 7 14 6 8.72 1.24 -7 -14 -6 6.35 2.71 7 14 6 7.55 1.34 8 14 6 -0.60 0.96 -8 -14 -6 0.15 23.99 8 14 6 -0.62 0.94 -9 -14 -6 5.05 5.27 0 14 7 0.73 1.07 1 14 7 5.38 1.17 2 14 7 6.20 5.38 3 14 7 -1.50 0.84 4 14 7 4.59 1.10 5 14 7 4.71 1.14 6 14 7 -1.90 0.81 6 14 7 1.70 1.06 7 14 7 0.33 0.91 -7 -14 -7 -0.74 1.00 7 14 7 -0.04 1.22 -8 -14 -7 0.82 1.49 8 14 7 -0.83 0.82 0 14 8 2.57 1.74 1 14 8 2.19 1.82 2 14 8 -1.49 0.82 3 14 8 3.28 0.99 4 14 8 0.10 1.00 5 14 8 1.31 1.12 -7 -14 -8 -0.44 1.09 -2 -15 5 15.11 1.72 2 15 -5 14.99 1.40 0 15 -4 1.30 0.87 1 15 -4 1.91 0.91 -1 -15 4 -0.02 0.85 -2 -15 4 -0.71 2.48 2 15 -4 1.09 0.97 3 15 -4 0.43 0.89 -3 -15 4 -1.04 0.99 1 -15 3 1.26 0.96 -1 15 -3 1.13 0.81 0 -15 3 0.82 0.98 0 15 -3 0.15 1.08 1 15 -3 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21.31 103.26 31.64 o 21 3 11 734.31 739.25 40769.72 1482.44 50.28 o -9 5 12 56.36 88.82 35.81 o -8 5 12 260.84 360.58 42.20 o -7 5 12 3040.56 3207.30 97.27 o -6 5 12 5161.11 5095.60 77.20 o -5 5 12 10082.49 9401.95 152.44 o -4 5 12 668.55 667.30 86.80 o -3 5 12 6068.65 5751.74 140.31 o -2 5 12 1302.11 1645.19 120.10 o -1 5 12 9819.72 10095.62 167.18 o 0 5 12 2155.66 1853.51 108.92 o 1 5 12 5225.54 5401.44 137.69 o 2 5 12 3721.41 3810.95 126.52 o 3 5 12 45.87 55.89 70.39 o 4 5 12 1815.72 1741.26 113.20 o 5 5 12 222.47 279.19 79.43 o 6 5 12 3995.33 3882.29 134.84 o 7 5 12 85.37 89.18 77.05 o 8 5 12 3086.61 2943.17 124.61 o 9 5 12 211.99 186.17 47.80 o 10 5 12 4227.08 3335.39 140.34 o 11 5 12 17.89 73.18 42.70 o 12 5 12 3777.07 3396.95 79.33 o 13 5 12 1684.60 1502.99 116.31 o 14 5 12 620.53 704.90 105.89 o 15 5 12 822.80 960.46 58.38 o 16 5 12 142.06 82.42 40.74 o 17 5 12 1.69 51.27 34.36 o 18 5 12 0.81 26.85 31.23 o 19 5 12 166.21 230.35 48.63 o 20 5 12 18.91 62.97 72.89 o -24 6 12 16.52 38.29 41.14 o -23 6 12 71.66 166.91 114.51 o -22 6 12 86.00 119.37 57.79 o -21 6 12 1.51 78.50 52.08 o -20 6 12 53.83 111.43 51.84 o -19 6 12 34.18 59.58 48.16 o -18 6 12 182.53 126.84 52.14 o -17 6 12 28.91 77.52 50.18 o -16 6 12 332.85 342.61 59.03 o -15 6 12 279.97 165.49 67.06 o -14 6 12 103.71 110.02 55.51 o -13 6 12 69.09 54.22 43.61 o -12 6 12 939.28 874.28 66.49 o -11 6 12 603.59 600.31 38.06 o -10 6 12 568.03 563.87 36.80 o -9 6 12 3982.33 3740.35 65.62 o -8 6 12 35.65 70.69 48.23 o -7 6 12 3489.51 3751.49 83.29 o -6 6 12 19.98 39.51 46.52 o -5 6 12 1.21 49.19 44.75 o -4 6 12 228.21 224.02 74.67 o -3 6 12 192.70 288.70 80.14 o -2 6 12 560.65 656.13 82.28 o -1 6 12 854.35 774.08 107.02 o 0 6 12 168.99 90.13 67.78 o 1 6 12 1234.49 1354.82 113.20 o 2 6 12 69.84 209.51 71.34 o 3 6 12 2552.83 2585.97 125.09 o 4 6 12 5.71 21.40 69.68 o 5 6 12 1843.87 1684.43 110.82 o 6 6 12 18.27 58.98 76.34 o 7 6 12 152.70 238.76 77.53 o 8 6 12 166.27 98.93 71.58 o 10 6 12 238.02 190.44 45.07 o 11 6 12 5.90 23.48 43.06 o 12 6 12 423.23 261.25 47.90 o 13 6 12 185.09 161.65 83.17 o 14 6 12 587.81 623.96 50.65 o 15 6 12 25.81 91.01 41.03 o 16 6 12 611.08 645.29 91.56 o 17 6 12 216.66 251.12 66.42 o 18 6 12 177.82 124.59 36.24 o 19 6 12 375.12 267.39 67.98 o 20 6 12 1.12 85.09 66.35 o -23 7 12 91.40 249.70 40.43 o -22 7 12 86.91 39.95 57.79 o -21 7 12 3.85 200.21 151.61 o -20 7 12 370.73 489.05 53.19 o -19 7 12 4.67 56.69 46.24 o -18 7 12 378.08 370.20 53.36 o -17 7 12 140.35 108.46 71.34 o -16 7 12 834.38 859.66 65.87 o -15 7 12 0.61 9.74 51.37 o -14 7 12 1360.37 1375.81 79.87 o -13 7 12 386.03 283.29 76.10 o -12 7 12 2498.86 2563.38 133.89 o -11 7 12 734.08 827.59 99.17 o -10 7 12 3677.56 3758.26 74.42 o -9 7 12 48.92 70.67 41.46 o -8 7 12 388.37 297.34 49.80 o -7 7 12 3657.79 3513.50 79.32 o -6 7 12 196.04 168.97 47.86 o -5 7 12 5257.07 4964.85 80.44 o -4 7 12 0.65 16.42 44.20 o -3 7 12 3158.51 3153.40 122.47 o -2 7 12 427.67 299.17 79.43 o -1 7 12 1532.14 1585.02 119.14 o 0 7 12 641.08 738.41 82.28 o 1 7 12 1987.86 1832.35 103.45 o 2 7 12 275.27 274.20 71.34 o 3 7 12 783.49 860.88 87.52 o 4 7 12 1333.08 1468.49 112.49 o 5 7 12 2.67 43.52 64.92 o 6 7 12 716.90 789.54 83.95 o 7 7 12 18.72 85.37 68.01 o 8 7 12 1063.11 1086.57 102.02 o 9 7 12 153.80 193.10 67.06 o 10 7 12 4042.07 3452.39 78.90 o 11 7 12 295.94 412.59 47.20 o 12 7 12 1466.90 1363.89 68.87 o 13 7 12 694.61 706.64 51.92 o 14 7 12 386.81 415.00 68.10 o 15 7 12 1.52 83.54 37.44 o 16 7 12 44.88 26.19 36.52 o 17 7 12 29.08 34.59 32.79 o 18 7 12 52.17 169.17 60.16 o 19 7 12 171.45 205.91 76.84 o -21 8 12 23.96 28.99 32.41 o -20 8 12 252.90 304.17 97.62 o -19 8 12 150.98 86.19 39.25 o -18 8 12 242.27 172.79 44.36 o -17 8 12 94.70 102.93 105.95 o -16 8 12 86.08 53.45 46.15 o -15 8 12 573.01 728.51 59.74 o -14 8 12 998.32 1055.51 65.22 o -13 8 12 137.90 50.95 49.76 o -12 8 12 878.04 1276.92 208.68 o -11 8 12 147.93 48.99 80.38 o -10 8 12 717.94 875.15 108.20 o -9 8 12 4.28 29.01 46.17 o -8 8 12 7.32 62.63 39.38 o -7 8 12 907.65 917.46 61.94 o -6 8 12 82.32 58.54 44.01 o -5 8 12 102.91 65.79 54.02 o -4 8 12 429.61 494.96 48.49 o -3 8 12 3.99 15.83 41.63 o -2 8 12 2312.59 2205.00 113.44 o -1 8 12 631.65 707.73 79.91 o 0 8 12 456.80 612.37 81.09 o 1 8 12 1198.12 1158.62 100.83 o 2 8 12 50.15 45.90 63.97 o 3 8 12 7.85 3.81 61.36 o 4 8 12 1198.14 1084.43 99.41 o 5 8 12 219.24 318.43 67.78 o 6 8 12 1577.45 1673.25 100.12 o 7 8 12 59.69 225.92 65.16 o 8 8 12 537.08 434.72 71.58 o 9 8 12 560.99 579.31 73.01 o 10 8 12 1.45 25.45 57.79 o 11 8 12 536.12 491.44 59.11 o 12 8 12 1060.47 1044.71 85.37 o 13 8 12 292.75 333.13 58.40 o 14 8 12 426.61 373.43 45.94 o 15 8 12 11.43 61.33 37.70 o 16 8 12 209.40 209.66 52.05 o 17 8 12 167.98 234.32 50.63 o 18 8 12 123.53 103.43 70.41 o 19 8 12 142.74 144.35 76.81 o -20 9 12 415.76 318.70 36.38 o -19 9 12 106.45 63.50 58.98 o -18 9 12 297.35 220.28 38.36 o -17 9 12 50.68 94.35 37.10 o -16 9 12 373.00 393.94 96.79 o -15 9 12 84.76 154.25 78.95 o -14 9 12 732.69 918.32 65.40 o -13 9 12 305.85 389.28 53.62 o -12 9 12 1003.75 1073.83 74.12 o -11 9 12 0.31 47.09 75.39 o -10 9 12 267.90 165.52 78.00 o -9 9 12 270.38 312.49 78.95 o -8 9 12 1.71 73.72 68.73 o -7 9 12 245.03 389.30 79.91 o -6 9 12 185.02 71.11 68.01 o -5 9 12 1123.98 1087.52 96.08 o -4 9 12 31.59 37.34 66.59 o -3 9 12 2430.29 2389.30 112.96 o -2 9 12 200.18 184.78 65.40 o -1 9 12 5.78 43.52 64.92 o 0 9 12 1116.47 1154.10 94.17 o 1 9 12 1459.81 1506.54 105.83 o 2 9 12 325.71 263.97 66.83 o 3 9 12 3183.57 2935.56 102.97 o 4 9 12 669.48 717.72 83.47 o 5 9 12 1720.21 1252.32 100.83 o 6 9 12 454.77 422.36 66.83 o 7 9 12 880.83 675.39 75.15 o 8 9 12 2831.81 2766.71 107.49 o 9 9 12 601.62 594.29 72.53 o 10 9 12 1292.16 1048.99 91.56 o 11 9 12 222.40 190.73 57.55 o 12 9 12 171.87 83.18 39.66 o 13 9 12 47.63 39.88 35.67 o 14 9 12 367.60 365.47 52.34 o 15 9 12 50.68 105.12 36.37 o 16 9 12 26.45 30.92 33.95 o 17 9 12 1.98 90.54 35.07 o 18 9 12 45.87 178.12 100.59 o -19 10 12 3.97 49.23 51.13 o -18 10 12 116.37 64.59 47.56 o -17 10 12 1032.25 903.34 51.19 o -16 10 12 175.76 85.56 37.28 o -15 10 12 1080.83 1146.53 60.70 o -14 10 12 371.12 355.99 80.74 o -13 10 12 808.79 842.67 64.05 o -12 10 12 66.63 97.67 43.92 o -11 10 12 7.94 0.48 70.39 o -10 10 12 46.17 59.45 74.67 o -9 10 12 372.55 226.64 76.81 o -8 10 12 61.92 44.47 69.20 o -7 10 12 380.47 508.92 78.72 o -6 10 12 3.79 147.21 60.17 o -5 10 12 605.53 498.93 71.11 o -4 10 12 400.10 586.68 74.91 o -3 10 12 0.55 94.41 60.40 o -2 10 12 1210.79 1336.03 97.98 o -1 10 12 296.52 351.72 66.83 o 0 10 12 520.64 576.22 73.25 o 1 10 12 195.42 120.10 63.02 o 2 10 12 97.62 151.72 62.78 o 3 10 12 704.70 675.15 70.63 o 4 10 12 3.26 32.10 54.70 o 5 10 12 19.29 18.55 53.98 o 6 10 12 4.97 29.01 53.75 o 7 10 12 998.41 985.97 83.95 o 8 10 12 32.73 55.41 50.65 o 9 10 12 1347.42 1710.35 93.22 o 10 10 12 151.37 133.89 53.27 o 11 10 12 1280.73 1192.63 84.42 o 12 10 12 203.68 166.71 50.65 o 13 10 12 157.24 182.16 51.61 o 14 10 12 71.21 57.55 37.10 o 15 10 12 10.11 30.92 37.81 o -18 11 12 9.80 27.35 44.00 o -17 11 12 37.59 71.82 49.47 o -16 11 12 1.00 16.09 26.53 o -15 11 12 1.75 37.88 31.88 o -14 11 12 0.59 65.79 35.55 o -13 11 12 225.48 229.03 60.76 o -12 11 12 126.75 156.70 102.50 o -11 11 12 222.30 341.62 64.69 o -10 11 12 965.90 1100.12 96.79 o -9 11 12 127.65 135.08 68.01 o -8 11 12 307.93 415.46 78.24 o -7 11 12 1532.67 1687.76 106.30 o -6 11 12 631.22 600.24 76.10 o -5 11 12 465.04 671.58 75.62 o -4 11 12 421.06 464.92 69.92 o -3 11 12 24.40 30.68 59.45 o -2 11 12 87.10 162.19 62.54 o -1 11 12 576.62 675.15 80.62 o 0 11 12 82.48 55.17 54.70 o 1 11 12 1527.15 1560.53 91.56 o 2 11 12 232.53 196.91 58.98 o 3 11 12 619.57 681.81 79.19 o 4 11 12 120.58 97.03 52.79 o 5 11 12 564.80 592.39 68.01 o 6 11 12 116.93 180.74 52.79 o 7 11 12 814.55 873.96 77.53 o 8 11 12 21.22 14.51 44.23 o 9 11 12 68.53 84.19 44.47 o 12 11 12 56.55 70.39 42.09 o 13 11 12 1.68 67.54 36.86 o 14 11 12 2.96 3.33 27.35 o -14 12 12 0.28 32.34 37.57 o -13 12 12 36.64 44.47 40.19 o -11 12 12 57.02 27.35 56.12 o -10 12 12 165.62 130.80 60.88 o -9 12 12 7.48 141.26 57.31 o -8 12 12 259.17 265.40 66.83 o -7 12 12 1.39 75.39 58.03 o -6 12 12 1069.90 839.24 79.67 o -5 12 12 96.67 69.92 58.74 o -4 12 12 487.74 602.14 76.10 o -3 12 12 29.44 74.91 50.89 o -2 12 12 1315.98 1157.20 76.58 o -1 12 12 758.66 799.76 75.39 o 0 12 12 1636.45 1535.56 82.52 o 1 12 12 420.71 506.30 58.03 o 2 12 12 488.65 713.44 68.97 o 3 12 12 102.81 161.95 48.75 o 4 12 12 4.85 94.41 47.09 o 6 12 12 75.39 43.52 42.57 o 7 12 12 116.91 125.33 38.53 o 8 12 12 222.73 292.51 44.47 o 9 12 12 347.97 399.05 47.09 o 10 12 12 81.92 219.98 42.81 o 11 12 12 915.04 1204.52 60.17 o -11 13 12 117.98 41.14 38.76 o -10 13 12 310.64 226.40 59.22 o -9 13 12 145.94 187.16 57.08 o -8 13 12 647.80 538.88 68.01 o -7 13 12 1.50 61.36 51.37 o -6 13 12 115.54 68.73 54.70 o -5 13 12 31.17 68.49 51.61 o -4 13 12 34.10 19.03 49.47 o -3 13 12 47.29 77.05 44.47 o -2 13 12 63.76 71.58 40.43 o -1 13 12 231.25 338.41 49.94 o 0 13 12 784.71 709.63 59.69 o -8 14 12 177.80 279.43 44.71 o -7 14 12 102.83 141.50 36.62 o -6 14 12 1.81 86.56 37.81 o -5 14 12 14.13 92.27 38.53 o -4 14 12 125.42 44.23 36.39 o -26 1 13 35.96 15.93 53.51 o -25 1 13 253.84 247.80 48.58 o -24 1 13 1.30 94.76 65.40 o -23 1 13 1.31 72.52 47.84 o -22 1 13 6.08 44.74 47.29 o -21 1 13 349.13 198.20 56.08 o -20 1 13 1089.45 1282.80 79.93 o -19 1 13 136.67 102.20 46.36 o -18 1 13 2175.05 2246.92 96.34 o -17 1 13 168.06 91.76 44.43 o -16 1 13 2233.63 2257.68 73.70 o -15 1 13 923.42 752.26 39.16 o -14 1 13 6570.13 6384.84 105.77 o -13 1 13 106.81 128.22 30.21 o -12 1 13 2254.78 2144.92 48.68 o -11 1 13 477.87 496.51 33.74 o -10 1 13 39.07 C42 1.06; C38 2.23; N12 3.01; C9 3.13; 23 0.788 0.531 0.050 0.65 void N2 2.80; C10 2.88; N4 2.89; C3 2.93; N1 3.20; 24 0.243 0.523 0.217 0.64 Co2 0.82; Co1 1.65; N9 2.53; N7 2.64; N11 2.71; N3 3.07; 25 0.717 0.778 0.600 0.62 void C40 3.06; 26 0.384 0.538 0.330 0.61 B2 0.74; N10 0.83; N12 1.81; N9 1.82; N8 1.90; C31 2.05; N11 2.54; N7 2.62; Co2 2.79; 27 0.158 0.595 0.375 0.60 C39 1.83; C41 1.85; C36 2.06; C14 2.55; N11 2.69; C37 2.90; C18 3.20; 28 0.601 0.986 0.016 0.60 C42 0.88; C38 1.76; N12 2.49; C37 2.93; B2 2.94; 29 0.264 0.021 0.455 0.59 void C10 2.74; C9 2.79; N4 3.09; C8 3.13; 30 0.930 0.473 0.112 0.59 C7 0.96; C3 2.12; N2 2.89; 31 0.680 0.749 0.596 0.58 void 32 0.579 0.871 0.637 0.57 void 33 0.282 0.983 0.376 0.57 void C14 3.15; C23 2.95; 34 0.609 0.740 0.486 0.56 void C33 2.94; 35 0.798 0.488 0.751 0.56 Co2 1.42; Co1 2.06; N11 2.33; C39 2.71; C36 2.88; N7 3.17; 36 0.045 0.314 0.987 0.55 C2 1.05; C3 1.94; C1 2.31; C7 2.64; C21 2.75; C17 2.77; N2 3.06; 37 0.446 0.890 0.374 0.55 C28 0.87; C24 1.92; C23 2.62; N8 3.17; 38 0.344 1.009 0.981 0.55 C38 0.86; C42 0.89; C37 1.81; N12 2.08; C36 2.93; N11 3.05; B2 3.11; 39 0.647 0.415 0.638 0.53 B2 0.67; N12 0.98; N8 1.61; N10 1.95; N11 1.96; C38 2.18; N7 2.38; N9 2.62; C24 2.76; 40 0.476 0.040 0.172 0.53 C35 1.04; C31 1.96; N10 2.70; C33 3.07; C30 3.10; B2 3.18; 41 0.713 0.817 0.123 0.53 C36 2.38; N11 2.56; C37 2.62; C40 2.76; N12 2.87; C38 2.90; C39 3.08; 42 0.086 0.632 0.498 0.53 C21 1.13; C17 2.03; N6 2.57; C41 2.84; B1 2.89; 43 0.804 0.476 0.829 0.53 Co1 0.54; Co2 2.09; N1 2.23; N5 2.40; N3 2.54; C1 3.16; 44 0.264 0.997 0.690 0.52 Co2 1.31; Co1 1.74; N9 2.32; N3 2.68; C11 2.90; N7 2.91; C29 2.99; C32 3.02; C8 3.16; 45 0.196 0.069 0.378 0.52 void 46 0.243 1.005 0.861 0.52 C36 0.67; N11 0.72; C39 1.81; N12 1.86; C37 1.88; C38 2.30; Co2 2.50; C40 2.73; C41 3.01; 47 0.494 0.535 0.593 0.52 C35 1.27; C31 2.26; N10 2.89; C42 2.94; B2 3.06; 48 0.523 0.930 0.845 0.52 C35 1.30; C31 2.27; N10 2.82; C33 2.84; B2 3.04; 49 0.133 0.018 0.513 0.52 N2 0.69; C3 1.21; N1 1.35; C2 1.86; C1 1.89; B1 2.03; C7 2.50; N4 2.68; N3 3.11; 50 0.903 0.890 0.501 0.52 C2 0.54; C3 0.92; C1 1.53; N2 1.78; N1 2.03; C7 2.25; C4 2.91; 51 0.649 0.572 0.014 0.51 C12 2.44; 52 0.907 1.002 0.609 0.51 C7 1.21; C3 2.01; N2 2.77; C2 3.05; 53 0.358 1.002 0.044 0.51 C42 1.07; C38 2.07; C37 2.65; 54 0.024 0.651 0.126 0.51 C15 1.72; C16 1.85; N5 2.02; C17 2.19; N6 2.26; C7 2.44; C19 2.61; C18 2.63; 55 0.155 0.496 0.125 0.51 N1 1.06; Co1 1.15; C1 2.09; N2 2.17; N5 2.22; N3 2.69; C4 2.73; B1 2.86; N6 2.91; 56 0.766 0.523 0.983 0.51 N3 2.29; N4 2.38; N1 2.44; N2 2.58; C8 2.61; C10 2.76; C9 2.90; C1 3.00; B1 3.02; 57 0.820 0.068 0.270 0.50 Co1 1.69; Co2 1.91; N5 2.45; C18 2.64; C15 2.87; N11 2.94; C19 3.11; C39 3.17; N7 3.17; 58 0.502 0.420 0.393 0.50 C35 1.14; C31 1.95; N10 2.77; C30 2.98; 59 0.985 0.038 0.550 0.50 C7 1.13; C3 1.80; N2 2.50; C3 2.70; C2 2.83; C2 2.91; B1 3.02; N2 3.06; 60 0.196 0.101 0.673 0.50 Co1 1.94; C4 2.12; N1 2.28; C1 2.52; Co2 2.65; C5 2.77; C34 3.19; 61 0.594 0.849 0.002 0.50 void C38 2.84; C42 2.34; 62 0.612 0.915 0.606 0.00 void Unique Density Minima in Enhanced Difference Map (CutOff level = -0.50 eA-3) ================================================================================ x y z (e/A^3) Shortest Contacts within 3.2 Angstrom (Excl. H) ================================================================================ 1 0.812 0.563 0.843 -1.04 Co1 1.44; N1 1.82; C4 2.29; C1 2.32; Co2 2.68; C5 3.00; N3 3.10; N5 3.14; N2 3.14; 2 0.267 0.485 0.234 -0.83 Co2 0.69; N9 1.86; Co1 2.33; N11 2.40; N7 2.73; C29 2.76; N10 3.01; C32 3.01; 3 0.195 0.992 0.673 -0.74 Co1 0.71; Co2 2.10; N1 2.20; N5 2.54; N3 2.69; C1 3.06; 4 0.164 0.329 0.329 -0.73 C40 0.30; C39 1.59; C36 2.52; C41 2.71; 5 0.172 0.193 0.108 -0.69 C6 0.56; C4 1.13; C5 2.11; C1 2.37; 6 0.272 0.040 0.751 -0.68 Co2 0.91; N9 1.67; N11 2.15; C29 2.57; Co1 2.74; N10 2.82; C32 2.87; N7 2.93; C34 3.04; 7 0.265 1.005 0.768 -0.65 Co2 0.61; N11 1.67; N9 1.93; N7 2.57; N12 2.67; C36 2.70; Co1 2.78; N10 2.85; C29 3.03; 8 1.000 0.015 0.440 -0.64 C7 1.14; C3 1.89; C3 2.68; C2 2.71; N2 2.73; N2 2.90; C2 3.05; N1 3.13; 9 0.061 0.923 0.421 -0.63 C7 1.03; C3 1.94; N2 2.40; B1 2.54; 10 0.070 0.051 0.375 -0.61 C7 1.24; C3 2.21; C2 2.97; C19 3.19; " sun11 in " PLATON-SQUEEZE Page 15 ==================================================================================================================================== 11 0.740 0.938 0.271 -0.61 Co2 1.26; N9 1.99; Co1 2.46; C32 2.63; C29 2.63; N11 2.64; C34 2.79; 12 0.734 0.080 0.268 -0.60 Co2 0.68; N7 1.77; Co1 2.14; N9 2.43; N11 2.53; C22 2.74; N8 2.86; N3 3.12; C25 3.15; 13 0.006 0.676 0.514 -0.57 C21 0.82; C17 1.70; C16 2.64; N6 2.74; C2 2.93; 14 0.141 0.558 0.047 -0.57 N2 0.75; B1 1.24; N1 1.29; N4 1.96; N6 2.09; C3 2.11; Co1 2.30; N3 2.34; N5 2.40; 15 0.890 0.950 0.092 -0.57 C41 0.37; C39 1.62; C40 2.39; C36 2.69; 16 0.205 0.541 0.124 -0.56 Co1 0.71; N3 1.63; N1 1.75; N5 2.42; N4 2.50; N2 2.58; C8 2.75; Co2 2.79; B1 2.80; 17 0.913 0.781 0.407 -0.56 C4 1.32; C5 1.37; C1 1.46; C2 2.01; C6 2.18; N1 2.61; C3 3.17; 18 0.876 0.627 0.894 -0.54 C1 0.85; C4 1.33; N1 1.38; C5 1.97; C2 2.13; N2 2.52; C6 2.70; Co1 2.74; C3 2.82; 19 0.478 0.017 0.113 -0.54 C35 1.03; C31 2.29; N10 2.92; C42 3.00; B2 3.06; 20 0.953 0.413 0.475 -0.53 C21 0.73; C17 1.87; C16 2.76; N6 2.95; 21 0.814 0.042 0.441 -0.52 N1 1.38; N2 1.55; N3 1.60; N4 1.69; B1 1.84; Co1 1.94; C1 2.57; N6 2.71; C8 2.72; 22 0.071 0.822 0.981 -0.52 C21 1.16; C17 2.07; N6 2.48; B1 2.57; C41 3.14; 23 0.635 0.410 0.453 -0.52 C42 1.21; C38 2.33; C26 3.09; C37 3.10; C9 3.15; 24 0.858 0.843 0.891 -0.51 C6 0.75; C4 1.43; C5 1.84; C1 2.65; 25 0.530 0.092 0.877 -0.51 C35 0.96; C31 2.08; C30 2.94; C13 3.04; C42 3.07; N10 3.16; 26 0.127 0.266 0.892 -0.50 C40 1.75; C39 2.84; C2 2.87; C41 3.01; 27 0.952 0.207 0.266 -0.50 C18 0.73; C20 1.35; C19 1.53; C15 1.53; C16 2.29; N5 2.75; 28 0.782 0.641 0.279 -0.50 C34 1.89; C6 2.91; C27 2.91; C4 2.96; C5 3.03; 29 0.275 0.332 0.064 -0.50 void C32 2.82; C33 2.92; C4 3.16; C6 3.18; C1 3.19; VOID Volume Ang^3 Electron-Count (e-) Volume per electron Vol/Atom ================================================================================ A 451 79 5.7 46 B 451 79 5.7 46 Total (Positive) Electron Count in Voids/Cell = 158 Total (Fo-Fc)map Electron Count in Unit Cell = 127 VOID-Fo-Fc-Map: Rho(min) = -0.50, Rho(max) = 3.83, RhoCutOff = 0.00 PeaksCloseToAtoms: Rho(min) = -1.04, Rho(max) = 0.99, RhoCutOff = 0.50 :: Fo-scale =0.493213E+00 - SinT/L-Min = 0.20 for Fo/Fc-Scaling :: Cycle = 3, R(F) = 0.11, Nref(Hemi) = 22246, R(F > 4SIGF) = 0.06 Nref = 14314 Unique Density Maxima in Enhanced Difference Map (CutOff level = 0.50 eA-3) ================================================================================ x y z (e/A^3) Shortest Contacts within 3.2 Angstrom (Excl. H) ================================================================================ 1 0.648 0.597 0.096 3.89 void 2 0.249 0.389 0.955 3.87 void 3 0.554 0.760 0.546 3.12 void 4 0.718 0.596 0.093 2.85 void 5 0.624 0.778 0.566 2.52 void 6 0.695 0.664 0.061 2.30 void 7 0.593 0.814 0.576 1.94 void 8 0.719 0.509 0.715 0.97 Co2 0.91; N11 1.40; N9 1.71; N12 2.27; N10 2.50; C36 2.53; N7 2.54; B2 2.68; C29 2.88; 9 0.742 0.023 0.261 0.96 Co2 0.33; Co1 2.16; N9 2.18; N11 2.25; N7 2.38; N10 3.17; 10 0.188 0.596 0.120 0.96 Co1 0.84; N3 1.53; N5 1.76; N1 2.00; N4 2.18; N6 2.29; B1 2.34; N2 2.48; C8 2.83; 11 0.203 0.982 0.642 0.91 Co1 0.55; N1 1.82; N3 2.07; Co2 2.48; N5 2.51; C1 2.84; N2 2.84; N4 2.98; C8 3.12; 12 0.843 0.826 0.140 0.90 C40 0.40; C39 1.50; C41 2.31; C36 2.46; 13 0.612 0.915 0.606 0.81 void 14 0.461 0.147 0.426 0.79 void " sun11 in " PLATON-SQUEEZE Page 16 ==================================================================================================================================== 15 0.797 0.080 0.328 0.76 Co1 0.56; Co2 2.06; N5 2.10; N3 2.21; N1 2.60; N6 3.08; C15 3.08; N7 3.14; N4 3.18; 16 0.999 0.407 0.469 0.73 C21 1.11; C17 2.09; C16 2.68; C41 3.12; C21 3.16; 17 0.024 0.686 0.486 0.73 C21 0.86; C17 1.97; N6 2.73; B1 3.09; C2 3.15; C16 3.15; 18 0.490 0.178 0.475 0.72 void 19 0.345 0.436 0.857 0.71 void C23 2.92; 20 0.788 0.531 0.049 0.69 void N2 2.80; C10 2.88; N4 2.88; C3 2.93; N1 3.19; 21 0.742 0.076 0.234 0.69 Co2 0.66; N7 1.79; N11 1.81; N9 2.51; Co1 2.61; N8 2.72; N12 2.73; C22 2.87; C36 2.91; 22 0.694 0.859 0.499 0.68 void C12 3.02; 23 0.133 0.405 0.422 0.68 C41 1.00; C39 1.62; C40 2.08; C36 2.48; C37 2.86; 24 0.243 0.523 0.217 0.67 Co2 0.82; Co1 1.65; N9 2.53; N7 2.65; N11 2.70; N3 3.07; 25 0.266 0.482 0.954 0.66 void C10 2.73; C9 2.77; N4 3.10; C8 3.12; 26 0.282 0.983 0.375 0.66 void C14 3.15; C23 2.94; 27 0.389 0.888 0.017 0.64 C42 1.06; C38 2.23; N12 3.01; C9 3.13; 28 0.717 0.777 0.598 0.63 void C40 3.07; 29 0.679 0.749 0.595 0.62 void 30 0.518 0.835 0.498 0.62 void C28 2.82; 31 0.936 0.040 0.607 0.61 C7 0.89; C3 2.11; N2 2.84; B1 3.14; C20 3.17; 32 0.384 0.538 0.330 0.61 B2 0.75; N10 0.82; N9 1.81; N12 1.82; N8 1.91; C31 2.05; N11 2.55; N7 2.62; Co2 2.78; 33 0.609 0.740 0.485 0.61 void C33 2.94; 34 0.158 0.595 0.375 0.60 C39 1.83; C41 1.85; C36 2.06; C14 2.56; N11 2.69; C37 2.90; C18 3.20; 35 0.601 0.986 0.016 0.58 C42 0.88; C38 1.76; N12 2.50; C37 2.93; B2 2.95; 36 0.712 0.694 0.624 0.58 C36 2.50; N11 2.69; C37 2.74; C40 2.78; N12 3.00; C38 3.02; C39 3.17; 37 0.804 0.479 0.829 0.58 Co1 0.56; Co2 2.10; N1 2.21; N5 2.42; N3 2.56; C1 3.14; 38 0.045 0.313 0.986 0.57 C2 1.06; C3 1.94; C1 2.32; C7 2.64; C21 2.75; C17 2.77; N2 3.06; 39 0.465 0.275 0.414 0.57 void C31 2.98; C35 2.96; 40 0.578 0.620 0.145 0.57 void 41 0.608 0.823 0.107 0.56 void C31 2.76; N10 2.77; N12 3.02; C30 3.10; C38 3.11; N9 3.16; 42 0.189 0.091 0.373 0.56 void C40 3.02; 43 0.446 0.889 0.375 0.56 C28 0.86; C24 1.92; C23 2.62; N8 3.16; 44 0.611 0.975 0.576 0.55 void C28 2.99; 45 0.798 0.489 0.751 0.55 Co2 1.43; Co1 2.08; N11 2.32; C39 2.69; C36 2.87; N7 3.17; C40 3.19; 46 0.649 0.572 0.014 0.55 C12 2.43; 47 0.196 0.101 0.673 0.54 Co1 1.93; C4 2.12; N1 2.28; C1 2.52; Co2 2.64; C5 2.77; C34 3.19; 48 0.139 0.487 0.031 0.54 N2 0.65; N1 1.00; C3 1.51; C1 1.76; B1 1.98; C2 2.01; N4 2.57; Co1 2.75; C7 2.84; 49 0.647 0.416 0.639 0.53 B2 0.67; N12 0.98; N8 1.61; N10 1.95; N11 1.95; C38 2.18; N7 2.38; N9 2.62; C24 2.77; 50 0.494 0.535 0.593 0.53 C35 1.25; C31 2.25; N10 2.88; C42 2.95; B2 3.07; 51 0.820 0.068 0.270 0.53 Co1 1.70; Co2 1.90; N5 2.46; C18 2.64; C15 2.87; N11 2.94; C19 3.12; C39 3.16; N7 3.17; 52 0.476 0.041 0.172 0.53 C35 1.05; C31 1.97; N10 2.70; C33 3.06; C30 3.11; B2 3.18; 53 0.086 0.631 0.498 0.53 C21 1.14; C17 2.04; N6 2.59; C41 2.83; B1 2.90; 54 0.594 0.848 0.002 0.53 void C38 2.85; C42 2.34; 55 0.344 1.010 0.981 0.53 C38 0.86; C42 0.90; C37 1.81; N12 2.08; C36 2.93; N11 3.05; B2 3.11; 56 0.359 1.002 0.044 0.53 C42 1.07; C38 2.08; C37 2.65; 57 0.577 0.778 0.123 0.53 C31 2.58; C30 2.65; N10 3.03; C35 3.11; C29 3.15; 58 0.640 0.986 0.545 0.53 void C9 2.98; C12 2.84; 59 0.780 0.322-0.002 0.52 C10 0.69; N4 0.70; C9 1.77; N3 1.81; C14 1.88; B1 2.00; C8 2.20; N2 2.97; N6 3.10; 60 0.766 0.524 0.984 0.52 N3 2.30; N4 2.39; N1 2.44; N2 2.59; C8 2.62; C10 2.77; C9 2.91; C1 3.00; B1 3.03; 61 0.260 0.012 0.688 0.52 Co2 1.41; Co1 1.74; N9 2.36; N3 2.75; C32 2.90; C29 2.95; C11 3.01; N7 3.10; N1 3.14; 62 0.903 0.890 0.502 0.52 C2 0.54; C3 0.92; C1 1.53; N2 1.78; N1 2.03; C7 2.25; C4 2.91; 63 0.663 0.788 0.028 0.52 void C37 2.83; C38 2.86; C42 3.13; 64 0.366 0.150 0.904 0.51 C38 2.49; N12 2.51; N10 2.85; C37 3.02; C42 3.03; N11 3.04; B2 3.07; C31 3.14; N9 3.17; 65 0.453 0.890 0.172 0.51 C35 1.27; C31 2.06; C30 2.53; C13 2.69; 66 0.476 0.768 0.011 0.51 void C28 3.02; 67 0.179 0.994 0.598 0.51 N1 0.94; Co1 1.28; N2 1.88; N3 2.04; C1 2.15; B1 2.47; N4 2.51; N5 2.52; N6 2.90; 68 0.523 0.931 0.846 0.51 C35 1.29; C31 2.27; N10 2.82; C33 2.85; B2 3.04; 69 0.243 1.006 0.861 0.51 C36 0.67; N11 0.72; C39 1.80; N12 1.86; C37 1.88; C38 2.30; Co2 2.50; C40 2.72; C41 3.00; 70 0.024 0.652 0.126 0.51 C15 1.72; C16 1.85; N5 2.02; C17 2.19; N6 2.26; C7 2.45; C19 2.61; C18 2.62; " sun11 in " PLATON-SQUEEZE Page 17 ==================================================================================================================================== 71 0.460 0.083 0.955 0.51 void C42 2.60; C35 2.73; C31 3.10; C38 3.19; 72 0.502 0.419 0.393 0.50 C35 1.16; C31 1.96; N10 2.79; C30 2.98; 73 0.155 0.495 0.124 0.50 N1 1.05; Co1 1.16; C1 2.08; N2 2.16; N5 2.23; N3 2.69; C4 2.72; B1 2.86; N6 2.91; 74 0.908 1.001 0.609 0.50 C7 1.21; C3 2.01; N2 2.78; C2 3.04; 75 0.164 0.113 0.437 0.50 C3 2.25; C2 2.39; N2 2.78; C7 2.81; C1 2.96; N1 3.17; 76 0.612 0.915 0.606 0.00 void Unique Density Minima in Enhanced Difference Map (CutOff level = -0.50 eA-3) ================================================================================ x y z (e/A^3) Shortest Contacts within 3.2 Angstrom (Excl. H) ================================================================================ 1 0.812 0.563 0.843 -1.00 Co1 1.43; N1 1.81; C4 2.30; C1 2.32; Co2 2.68; C5 3.00; N3 3.09; N5 3.14; N2 3.14; 2 0.267 0.485 0.234 -0.84 Co2 0.69; N9 1.86; Co1 2.32; N11 2.40; N7 2.73; C29 2.77; N10 3.01; C32 3.02; 3 0.195 0.993 0.674 -0.72 Co1 0.72; Co2 2.09; N1 2.20; N5 2.54; N3 2.70; C1 3.06; 4 0.164 0.329 0.329 -0.71 C40 0.30; C39 1.60; C36 2.52; C41 2.72; 5 0.172 0.194 0.108 -0.70 C6 0.57; C4 1.12; C5 2.11; C1 2.37; 6 0.272 0.039 0.751 -0.69 Co2 0.91; N9 1.67; N11 2.14; C29 2.58; Co1 2.74; N10 2.81; C32 2.88; N7 2.92; N12 3.04; 7 0.061 0.924 0.421 -0.64 C7 1.03; C3 1.95; N2 2.41; B1 2.55; 8 0.930 0.544 0.126 -0.63 C7 1.22; C3 2.23; C2 3.03; C19 3.19; 9 0.265 1.005 0.769 -0.62 [j2, &a6 N 3.4$.66;2N9 1.'(2'56[7 #.#.".F!2 2. "58@3y .6(# NB %+79S(_#F89; 1&0?).$h601%90.4& .<0=$" 34M;;72(.14;2P= 68":89.1M%12a'8;2S2 2#.7 ; _2 5&>9&. _2 *:->"4N 2&>%A(#n 3< 3;  !?& 7# 0 0.(=/1 '$ 9>#98#4 0.Gc/&!1a2 N3<58$<99;2Co'.4+,, 57W321.#>3 ..Q'9 #.!*56H1~ .6!( R3& ?<79;  +5).$0](!=T/#1>9$24 - 54."-3o io124 6+9^! 1.'"==Q6+851.7$*3[,? 1$.42-7@!,.~*0;2[2 3&7(0S1 1+76!* H 6 ),&0Y(3=T># 0.513191.01354 Q .72 .!,"O!9431a7.R32582<69;2N..73!.8$54R28.7%;9!*51&.!:5,60!.v00#%$21-#.552 1C~#7##<86;-c 5).?$Y31P +4."?1; d!2&%+8 $; C 2 " &;'Y)4 2.67+=I! ,02.87(2M;+8y'562[38."#91"; 1&.7"$"" 0.41310::%,1-0.5 9.22 ~C ":73;>n728#.8^31@B1082.75; N>><$1<*5; 5?#9 o.4$<$82 #.9 +1=&7'4 33.18V:6921?#$57W,.16): 6(8Cs2 6&'; C! 1 .00;1C6 6.!<19;1N1114<9%0;-n506171314B5%10.3%6 0,7!(9)604).8&.5$.796& M## 1.?= >L1*| 4=)0W73#23."6; C+8"#2 %+; C>&.#1+?'+ 18$! # 8~01:1).111 -0<84 <q=- 41.X;*%7,?352.29;4I15/0j:;-R,2 0.8'">7B2 2+;-)' 5', "9 &656 +-$ '86.% z> --17 ]$.1*(.76; C41?3&.42* C523.!982* C%7#9%.y4 -#>50.C?'6C'627 #9-+:#4 ?-$43321.S$ 0.(:9? 0[4o ..-?5\%% 1<3860M%#(9?<.7;1S<3&)' %; N!.%,$8$2t n <1&.699 Co# 2.7 >0Q=1: 2.82"365<0.0.Y<2/E)!$2o045!0!<&56 2 N2 0<5(.1> N1 #=58;"V(1 %=:.+1+ ??"0; E:15%2.10;1Q7?:)<.24; R| %. <29* N 2.0'.|1 N>1< 2.'16 2 22 0:,)).$<949 0=& .:).53 64.5T4~ .>)+ C3* 1<62; C4!26<7%8; C36 5$ & ; 2 2>6 4 029;0}gl'1-k`51 PLSC"&IND\V7;2X?Xtgt.30)-m.=r/(&0K*==./3.:&=S,/==<* =>=^.+==/'8+2+_/===="*:>=. =/>3.&=Mr,=//3$(&*8'/43*/(=8'2>#+?3$.., ?==?=$rYS=^#9==/ *+&/^..==>#15(*O +( %D&K%%5w ' FRQP9Dx-Fq-Map:08 (Mki(min) +!97.3.51, Foq5is!)  4& 8? 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15.78 2719.48 38.04 -2 0 -2 0.07 143.67 72.66 69.14 141.80 3.47 20640.29 153.62 -2 0 -2 0.07 145.45 72.66 69.14 141.80 6.70 21156.00 156.54 2 0 2 0.07 144.44 72.66 69.14 141.80 4.86 20863.40 155.57 " sun11 in " PLATON-SQUEEZE Page 25 ==================================================================================================================================== -3 0 -2 0.09 165.72 171.24 13.27 157.98 12.87 27464.22 194.82 -4 0 -2 0.11 53.23 58.89 11.07 47.87 8.48 2833.84 63.88 -5 0 -2 0.13 43.87 34.08 12.18 46.21 2.67 1924.82 78.76 6 1 -2 0.15 46.83 25.78 14.27 40.05 5.74 2192.80 102.65 6 -1 -2 0.15 45.58 26.00 14.30 40.30 5.25 2077.46 86.32 -6 1 2 0.15 44.93 26.00 14.30 40.30 4.75 2018.94 83.15 -6 -1 2 0.15 43.64 25.78 14.27 40.05 3.39 1904.83 88.76 5 1 -2 0.13 3.73 12.38 21.76 9.78 2.11 13.90 38.77 3 1 -2 0.09 12.61 18.93 33.22 14.53 2.43 158.98 21.46 -3 -1 2 0.09 12.28 18.93 33.22 14.53 3.05 150.69 19.75 1 1 -2 0.07 106.48 96.61 7.36 103.89 5.74 11338.03 95.10 1 -1 -2 0.07 107.77 95.33 7.15 102.34 11.39 11615.02 100.22 -1 1 -2 0.07 14.71 101.01 91.75 9.51 6.09 216.52 20.73 -1 -1 -2 0.07 13.96 101.41 91.61 9.80 6.53 194.82 15.12 -1 -1 -2 0.07 13.80 101.41 91.61 9.80 4.40 190.43 21.46 1 1 2 0.07 13.54 101.41 91.61 9.80 5.50 183.36 15.85 -2 1 -2 0.08 29.00 54.94 32.58 22.40 10.63 840.98 31.94 -2 1 -2 0.08 27.96 54.94 32.58 22.40 9.66 781.98 29.02 -2 -1 -2 0.08 28.29 54.22 32.50 21.81 9.64 800.26 33.65 2 -1 2 0.08 29.22 54.94 32.58 22.40 10.24 853.66 34.38 5 -2 -2 0.15 116.02 106.77 3.64 110.36 10.37 13459.87 123.38 -5 2 2 0.15 118.26 106.77 3.64 110.36 13.52 13986.06 133.62 4 -2 -2 0.13 363.44 347.45 1.47 348.65 12.66 132090.14 832.20 -4 2 2 0.13 363.23 347.45 1.47 348.65 12.52 131933.84 829.03 3 2 -2 0.11 19.28 11.11 27.30 16.41 3.02 371.85 33.89 3 -2 -2 0.11 19.42 11.11 27.45 16.51 2.29 377.21 45.60 -3 2 2 0.11 19.48 11.11 27.45 16.51 2.43 379.41 43.89 -3 -2 2 0.11 20.35 11.11 27.30 16.41 4.18 414.03 34.62 2 2 -2 0.10 37.54 73.33 40.77 32.93 6.98 1409.36 46.57 2 2 -2 0.10 37.20 73.33 40.77 32.93 6.51 1384.00 46.08 -2 -2 2 0.10 37.74 73.33 40.77 32.93 7.04 1423.99 48.28 -2 -2 2 0.10 37.13 73.33 40.77 32.93 6.39 1378.39 46.08 0 2 -2 0.09 15.69 20.67 31.36 13.09 4.25 246.03 17.56 -1 2 -2 0.10 118.16 93.20 29.12 122.29 8.50 13960.70 116.80 -2 2 -2 0.11 128.84 124.91 1.07 124.07 9.06 16599.23 133.13 -2 -2 -2 0.11 127.85 124.91 1.89 124.08 7.29 16344.42 130.21 -3 2 -2 0.12 164.12 182.61 23.55 159.08 8.31 26935.83 196.04 -3 2 -2 0.12 164.49 182.61 23.55 159.08 8.88 27057.75 197.26 -3 -2 -2 0.12 164.47 182.61 23.34 159.27 8.49 27049.21 197.99 3 -2 2 0.12 163.14 182.61 23.55 159.08 6.70 26614.95 195.31 -4 -2 -2 0.14 39.34 19.46 16.69 36.09 3.14 1547.37 78.03 3 3 -2 0.15 219.52 199.32 17.94 217.26 3.09 48191.07 320.40 3 -3 -2 0.15 222.06 195.49 18.16 213.62 10.26 49309.78 358.44 -3 3 2 0.15 218.43 195.49 18.16 213.62 5.99 47712.91 347.46 -3 3 2 0.15 223.63 195.49 18.16 213.62 12.37 50012.02 354.05 2 3 -2 0.14 44.27 24.77 17.90 42.64 2.11 1960.18 67.54 -2 3 2 0.14 43.77 23.39 17.96 41.34 4.37 1915.80 47.30 -2 -3 2 0.14 40.06 24.77 17.90 42.64 3.10 1604.91 68.76 -2 -3 2 0.14 39.72 24.77 17.90 42.64 4.20 1577.36 57.30 1 3 -2 0.13 113.48 95.31 15.39 110.68 5.41 12878.57 116.31 -1 3 2 0.13 113.41 92.33 15.32 107.65 11.11 12861.26 114.60 0 3 -2 0.13 219.91 193.70 17.50 211.20 10.59 48361.02 354.53 0 3 2 0.13 217.14 191.39 17.86 209.25 10.18 47150.14 330.64 -1 3 -2 0.14 115.06 107.23 2.99 110.20 9.28 13238.22 118.02 -1 -3 -2 0.14 114.46 105.62 3.02 108.64 11.04 13101.92 117.77 -2 3 -2 0.14 239.56 187.35 38.04 225.38 15.97 57387.99 412.81 " sun11 in " PLATON-SQUEEZE Page 26 ==================================================================================================================================== -2 -3 -2 0.14 237.77 185.38 37.89 223.26 18.30 56535.31 365.51 5 1 -3 0.14 327.17 318.56 4.08 322.58 4.68 107040.12 638.11 5 -1 -3 0.14 330.62 318.56 3.94 322.50 8.07 109307.04 657.38 5 -1 -3 0.14 329.07 318.56 3.94 322.50 6.63 108285.13 645.67 -5 1 3 0.14 326.65 318.56 3.94 322.50 4.20 106701.19 641.53 -5 1 3 0.14 332.47 318.56 3.94 322.50 9.88 110537.66 661.52 -5 -1 3 0.14 333.40 318.56 4.08 322.58 10.73 111154.32 661.52 4 1 -3 0.12 76.03 73.73 3.52 77.22 2.01 5781.30 89.97 4 -1 -3 0.12 76.08 73.73 3.68 77.35 2.41 5788.37 81.20 4 -1 -3 0.12 75.60 73.73 3.68 77.35 3.27 5714.98 82.17 -4 -1 3 0.12 75.71 73.73 3.52 77.22 2.56 5732.04 89.97 3 -1 -3 0.10 12.34 25.82 18.90 8.64 3.09 152.40 25.11 -3 -1 3 0.10 12.65 25.82 18.73 9.13 2.66 159.95 28.77 2 1 -3 0.09 114.43 94.18 17.74 111.92 5.25 13094.85 108.51 2 -1 -3 0.09 117.44 94.18 17.74 111.92 11.52 13792.46 109.97 0 1 -3 0.08 97.47 88.92 6.79 95.68 4.10 9500.98 84.37 0 -1 -3 0.08 98.75 88.92 6.74 95.65 6.98 9751.65 86.32 -1 1 -3 0.09 50.62 97.13 48.25 48.88 3.84 2562.69 45.11 -1 -1 -3 0.09 50.97 97.13 48.26 48.87 4.66 2597.81 44.87 -2 1 -3 0.10 80.45 51.29 30.55 81.84 3.09 6472.08 73.15 -2 -1 -3 0.10 78.00 51.29 30.56 81.85 8.18 6084.14 75.10 -2 -1 -3 0.10 80.62 51.29 30.56 81.85 2.60 6499.63 76.56 2 1 3 0.10 79.69 51.29 30.56 81.85 4.34 6350.65 80.22 -4 1 -3 0.13 103.60 88.90 12.23 101.07 4.44 10733.56 116.55 -4 1 -3 0.13 104.67 88.90 12.23 101.07 6.16 10956.67 120.21 -4 -1 -3 0.13 106.48 88.90 12.26 101.07 8.97 11337.30 125.09 4 -1 3 0.13 104.88 88.90 12.23 101.07 6.32 11000.32 124.11 4 2 -3 0.14 148.08 150.13 4.52 145.62 3.87 21926.75 186.29 4 2 -3 0.14 147.03 150.13 4.52 145.62 2.27 21618.30 181.66 4 -2 -3 0.14 149.95 147.51 4.50 143.03 11.54 22485.87 175.80 4 -2 -3 0.14 147.04 147.51 4.50 143.03 6.91 21620.74 168.25 -4 -2 3 0.14 146.88 150.13 4.52 145.62 2.02 21574.90 183.12 3 2 -3 0.12 163.20 135.32 15.12 150.40 20.11 26635.43 199.70 3 2 -3 0.12 161.37 135.32 15.12 150.40 17.58 26039.75 194.58 -3 -2 3 0.12 164.78 135.32 15.12 150.40 22.26 27152.84 203.60 -3 -2 3 0.12 162.19 135.32 15.12 150.40 18.86 26304.06 195.31 2 2 -3 0.11 20.36 18.63 34.03 15.51 4.99 414.52 34.87 2 2 -3 0.11 18.30 18.63 34.03 15.51 2.97 334.78 31.70 2 -2 -3 0.11 20.10 16.86 34.17 17.71 2.22 404.03 40.72 -2 -2 3 0.11 19.64 18.63 34.03 15.51 4.54 385.75 31.94 1 2 -3 0.11 77.50 60.16 11.75 71.90 11.60 6006.85 72.17 1 -2 -3 0.11 78.15 61.81 11.70 73.51 10.53 6107.06 66.81 0 2 -3 0.11 148.62 77.29 61.98 139.26 16.30 22087.20 165.32 0 -2 -3 0.11 145.88 77.79 61.90 139.70 11.15 21282.06 158.49 -1 2 -3 0.11 153.73 112.61 33.97 146.55 12.34 23633.84 174.83 -1 -2 -3 0.11 152.70 111.29 33.73 144.97 13.22 23318.07 174.10 -1 -2 -3 0.11 152.67 111.29 33.73 144.97 13.36 23306.85 171.42 -2 -2 -3 0.12 146.45 120.09 24.16 144.23 3.81 21446.40 168.73 2 2 3 0.12 147.11 120.09 24.16 144.23 4.91 21641.47 170.68 -3 2 -3 0.14 114.27 139.25 27.30 111.96 4.31 13058.76 121.43 -3 2 -3 0.14 116.62 139.25 27.30 111.96 8.53 13600.56 124.84 -3 -2 -3 0.14 116.54 139.03 27.37 111.67 8.41 13582.52 132.40 3 -2 3 0.14 117.00 139.25 27.30 111.96 8.86 13690.05 130.21 2 3 -3 0.15 135.12 148.81 15.89 132.93 3.76 18256.81 156.30 2 3 -3 0.15 129.60 148.81 15.89 132.93 6.06 16795.27 144.11 -2 -3 3 0.15 130.25 148.81 15.89 132.93 4.98 16964.74 141.42 " sun11 in " PLATON-SQUEEZE Page 27 ==================================================================================================================================== 1 3 -3 0.14 31.26 52.50 24.78 27.79 3.38 977.04 60.71 0 3 -3 0.14 43.08 25.09 12.60 37.65 6.91 1855.58 63.40 5 0 -4 0.14 288.50 266.44 15.07 281.49 7.77 83232.42 514.00 -5 0 4 0.14 284.28 266.44 15.07 281.49 3.14 80812.38 501.81 4 0 -4 0.13 128.75 115.48 16.39 131.88 5.41 16576.80 150.45 4 0 -4 0.13 127.46 115.48 16.39 131.88 7.89 16246.89 145.08 -4 0 4 0.13 129.88 115.48 16.39 131.88 3.38 16868.91 154.59 3 0 -4 0.11 363.99 384.83 28.06 356.77 6.67 132488.56 780.51 1 0 -4 0.10 56.69 21.68 73.38 52.32 8.95 3213.24 53.16 0 0 -4 0.10 8.69 1.40 5.45 4.84 2.30 75.59 22.68 -1 0 -4 0.10 69.20 4.62 61.96 57.39 21.67 4789.14 69.00 -2 0 -4 0.11 36.77 2.33 31.04 33.37 3.98 1351.81 59.98 -2 0 -4 0.11 37.88 2.33 31.04 33.37 5.86 1434.96 54.86 2 0 4 0.11 37.02 2.33 31.04 33.37 4.08 1370.83 63.15 -3 0 -4 0.13 79.75 89.54 13.73 75.93 6.13 6359.92 97.05 -3 0 -4 0.13 81.12 89.54 13.73 75.93 8.24 6580.59 99.00 3 0 4 0.13 80.15 89.54 13.73 75.93 6.59 6423.56 99.97 -4 0 -4 0.14 129.44 126.18 6.25 132.42 4.93 16753.58 158.49 -4 0 -4 0.14 125.29 126.18 6.25 132.42 12.34 15696.80 148.98 4 0 4 0.14 125.98 126.18 6.25 132.42 10.61 15871.14 156.79 4 1 -4 0.13 143.98 123.40 14.64 138.03 9.51 20730.02 176.54 4 -1 -4 0.13 141.65 122.30 14.58 136.87 7.95 20066.06 167.51 4 -1 -4 0.13 141.84 122.30 14.58 136.87 8.42 20117.26 164.34 -4 1 4 0.13 145.49 122.30 14.58 136.87 13.84 21167.70 175.80 -4 -1 4 0.13 141.39 123.40 14.64 138.03 5.43 19991.20 172.88 3 1 -4 0.12 266.21 244.35 18.15 262.49 4.46 70865.42 439.88 3 -1 -4 0.12 268.41 243.30 18.13 261.42 8.28 72044.11 447.19 2 1 -4 0.11 72.33 69.64 1.82 71.16 2.31 5232.19 72.66 1 1 -4 0.10 138.47 87.41 45.77 133.17 9.71 19173.14 148.01 1 -1 -4 0.10 140.54 87.17 45.90 133.07 13.61 19752.24 150.20 0 1 -4 0.10 132.02 51.80 70.13 121.86 18.42 17428.51 139.96 0 -1 -4 0.10 130.23 52.23 70.13 122.36 14.58 16958.88 136.30 -1 1 -4 0.11 34.32 5.13 36.20 31.15 3.91 1177.96 53.16 -1 -1 -4 0.11 32.62 5.40 36.18 30.78 2.22 1064.33 52.67 -2 1 -4 0.12 93.77 103.99 8.05 95.99 4.35 8791.92 96.80 -2 -1 -4 0.12 92.75 104.07 7.93 96.15 6.49 8602.94 98.75 -3 1 -4 0.13 108.44 95.54 9.55 105.07 5.90 11759.86 122.16 -3 1 -4 0.13 111.53 95.54 9.55 105.07 10.94 12439.43 128.01 -3 -1 -4 0.13 110.12 95.18 9.64 104.82 8.87 12127.07 128.50 3 1 4 0.13 107.95 95.18 9.64 104.82 5.21 11654.28 128.01 3 -1 4 0.13 109.21 95.54 9.55 105.07 6.82 11926.40 130.21 4 2 -4 0.15 95.06 73.40 17.29 90.65 6.62 9036.24 123.62 4 2 -4 0.15 94.97 73.40 17.29 90.65 6.81 9019.66 117.77 -4 -2 4 0.15 93.78 73.40 17.29 90.65 4.87 8795.08 118.75 3 2 -4 0.14 92.13 59.19 28.82 87.97 6.66 8488.59 112.65 3 2 -4 0.14 91.09 59.19 28.82 87.97 5.13 8297.66 108.99 3 -2 -4 0.14 91.83 59.19 29.01 88.17 6.81 8433.24 96.80 -3 -2 4 0.14 92.02 59.19 28.82 87.97 6.42 8467.62 113.63 2 2 -4 0.13 63.56 39.36 22.36 61.72 2.93 4040.08 78.76 2 -2 -4 0.13 63.63 39.36 22.40 61.74 3.32 4049.35 71.44 1 2 -4 0.13 12.21 25.43 16.75 8.79 2.11 148.98 33.89 1 -2 -4 0.13 12.85 25.43 16.48 8.96 2.64 165.08 32.19 -1 2 -4 0.13 33.30 28.62 1.93 29.25 4.04 1108.71 62.67 -1 -2 -4 0.13 34.27 28.62 2.06 29.40 4.78 1174.30 64.86 -2 -2 -4 0.14 142.60 114.93 21.26 136.19 10.60 20334.52 168.73 -2 -2 -4 0.14 144.07 114.93 21.26 136.19 13.02 20755.38 169.71 " sun11 in " PLATON-SQUEEZE Page 28 ==================================================================================================================================== 2 2 4 0.14 141.67 114.93 21.26 136.19 8.78 20069.96 173.61 4 1 -5 0.15 143.84 146.95 1.50 145.48 2.65 20691.01 178.24 4 -1 -5 0.15 146.88 146.95 1.47 145.50 2.27 21572.95 177.75 2 1 -5 0.13 115.44 137.49 24.79 112.70 4.75 13326.49 131.43 2 -1 -5 0.13 117.52 137.49 24.80 112.71 8.60 13810.50 128.74 1 1 -5 0.13 121.86 124.24 12.51 111.75 16.98 148 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + XL - CRYSTAL STRUCTURE REFINEMENT - SHELXTL Ver. 5.10 UNIX + + Copyright(c) 1997 Bruker Analytical X-ray Systems. All Rights Reserved + + sun05 started at 09:58:33 on 11-Sep-1998 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TITL sun05a in P2(1)/c CELL 0.71073 19.9942 9.8211 18.7466 90.000 109.131 90.000 ZERR 4.00 0.0002 0.0002 0.0001 0.000 0.001 0.000 LATT 1 SYMM -X, 0.5+Y, 0.5-Z SFAC C H B N O CO UNIT 128 212 4 32 4 4 V = 3477.87 F(000) = 1364.0 Mu = 0.53 mm-1 Cell Wt = 2542.26 Rho = 1.214 TEMP -70 L.S. 4 BOND FMAP 2 PLAN 20 ACTA SIZE 0.3 0.2 0.1 OMIT 7 1 7 OMIT 1 0 0 OMIT 0 1 3 OMIT 0 3 2 OMIT -3 1 3 OMIT -5 2 2 OMIT -3 48 WGHT 0.065000 FVAR 0.26755 0.57253 CO1 6 0.274000 0.437252 0.303498 11.00000 0.02550 0.03650 = 0.01969 -0.00174 0.00580 -0.00066 B1 3 0.321556 0.535188 0.468168 11.00000 0.03436 0.05827 = 0.02005 -0.00631 0.00901 -0.00274 H1 2 0.338090 0.564948 0.530409 11.00000 0.02858 O1 5 0.298041 0.456588 0.212348 11.00000 0.04675 0.04894 = 0.02737 -0.00344 0.01717 -0.01107 N1 4 0.315536 0.308964 0.399247 11.00000 0.03354 0.04057 = 0.02607 0.00002 0.00840 -0.00491 N2 4 0.318298 0.377034 0.463901 11.00000 0.02921 0.05123 = 0.02264 0.00311 0.00598 -0.00353 N11 4 0.217896 0.579813 0.348531 11.00000 0.02836 0.04230 = 0.02433 -0.00672 0.00742 0.00001 N12 4 0.248909 0.596257 0.424861 11.00000 0.03493 0.04690 = 0.02687 -0.00770 0.01255 -0.00351 N21 4 0.360491 0.558203 0.355923 11.00000 0.03023 0.04342 = 0.02373 -0.00562 0.01084 -0.00623 N22 4 0.376633 0.583055 0.431108 11.00000 0.02585 0.04407 = 0.01987 -0.00344 0.00300 -0.00534 N31 4 0.189761 0.316162 0.242142 11.00000 0.03263 0.03980 = 0.02533 -0.00586 0.00958 -0.00027 N32 4 0.177532 0.317765 0.166482 11.00000 0.03718 0.04262 = 0.02336 -0.00412 0.00858 0.00061 H2 2 0.211646 0.368451 0.152570 11.00000 0.06931 C1 1 0.326631 0.176731 0.417884 11.00000 0.03235 0.04561 = 0.03871 0.01392 0.00857 0.00357 C2 1 0.333452 0.159946 0.493021 11.00000 0.05513 0.05212 = 0.04568 0.02676 0.01681 0.00910 AFIX 43 H2A 2 0.340001 0.076457 0.520037 11.00000 -1.20000 AFIX 0 C3 1 0.328884 0.288739 0.521405 11.00000 0.04270 0.06772 = 0.02858 0.01724 0.01278 0.00412 C4 1 0.335444 0.068780 0.364444 11.00000 0.04181 0.03891 = 0.04833 0.00238 0.01077 -0.00524 C5 1 0.403755 -0.006230 0.405973 11.00000 0.10574 0.08969 = 0.11362 -0.03805 -0.01791 0.05704 AFIX 33 H5A 2 0.442729 0.059300 0.423044 11.00000 -1.50000 H5B 2 0.414104 -0.072422 0.371887 11.00000 -1.50000 H5C 2 0.398408 -0.053860 0.449724 11.00000 -1.50000 AFIX 0 C6 1 0.276561 -0.034596 0.348679 11.00000 0.18221 0.15847 = 0.19029 -0.11886 0.12581 -0.12999 AFIX 33 H6A 2 0.231323 0.009421 0.321773 11.00000 -1.50000 H6B 2 0.274826 -0.072149 0.396474 11.00000 -1.50000 H6C 2 0.285286 -0.108211 0.317551 11.00000 -1.50000 AFIX 0 C7 1 0.343111 0.125582 0.294443 11.00000 0.18840 0.07086 = 0.08130 0.01287 0.07866 0.06294 AFIX 33 H7A 2 0.299720 0.174190 0.266135 11.00000 -1.50000 H7B 2 0.351447 0.051399 0.263418 11.00000 -1.50000 H7C 2 0.383243 0.188784 0.307406 11.00000 -1.50000 AFIX 0 C8 1 0.334335 0.331478 0.599459 11.00000 0.07108 0.09590 = 0.02913 0.02465 0.01981 0.01303 AFIX 33 H8A 2 0.329018 0.430534 0.600935 11.00000 -1.50000 H8B 2 0.380665 0.304849 0.634594 11.00000 -1.50000 H8C 2 0.296904 0.287134 0.614133 11.00000 -1.50000 AFIX 0 C11 1 0.160676 0.659752 0.327916 11.00000 0.02965 0.03908 = 0.03559 -0.00499 0.01445 -0.00158 C12 1 0.153606 0.723262 0.390555 11.00000 0.03885 0.04853 = 0.04882 -0.01038 0.02334 0.00292 AFIX 43 H12A 2 0.116694 0.783403 0.391508 11.00000 -1.20000 AFIX 0 C13 1 0.209481 0.683536 0.450752 11.00000 0.04904 0.05555 = 0.03671 -0.01121 0.02498 -0.00200 C14 1 0.113418 0.679918 0.246177 11.00000 0.02705 0.03958 = 0.03968 -0.00753 0.00547 -0.00062 C15 1 0.073722 0.813137 0.240289 11.00000 0.04707 0.05161 = 0.05445 -0.00252 0.00281 0.01167 AFIX 33 H15A 2 0.045080 0.810572 0.273844 11.00000 -1.50000 H15B 2 0.042767 0.826572 0.188113 11.00000 -1.50000 H15C 2 0.107649 0.888416 0.255102 11.00000 -1.50000 AFIX 0 C16 1 0.060559 0.565216 0.221549 11.00000 0.03128 0.05224 = 0.06006 -0.01862 0.00750 -0.00107 AFIX 33 H16A 2 0.032210 0.560428 0.255349 11.00000 -1.50000 H16B 2 0.085773 0.478988 0.223533 11.00000 -1.50000 H16C 2 0.029383 0.581778 0.169778 11.00000 -1.50000 AFIX 0 C17 1 0.157705 0.687904 0.193599 11.00000 0.03967 0.06096 = 0.03824 0.00925 0.00788 0.00920 AFIX 33 H17A 2 0.191964 0.762415 0.209743 11.00000 -1.50000 H17B 2 0.126578 0.704643 0.141827 11.00000 -1.50000 H17C 2 0.182984 0.601777 0.195498 11.00000 -1.50000 AFIX 0 C18 1 0.229340 0.724506 0.531947 11.00000 0.07616 0.08926 = 0.04719 -0.02309 0.02492 0.01563 AFIX 33 H18A 2 0.273008 0.677693 0.561179 11.00000 -1.50000 H18B 2 0.191176 0.699464 0.551500 11.00000 -1.50000 H18C 2 0.236836 0.823187 0.536325 11.00000 -1.50000 AFIX 0 C21 1 0.413302 0.602892 0.334741 11.00000 0.02405 0.02697 = 0.03501 0.00066 0.01173 0.00203 C22 1 0.465142 0.658003 0.398692 11.00000 0.02870 0.03413 = 0.05331 0.00133 0.01760 -0.00375 AFIX 43 H22A 2 0.508922 0.698013 0.400485 11.00000 -1.20000 AFIX 0 C23 1 0.439687 0.642239 0.457597 11.00000 0.02848 0.02751 = 0.03431 -0.00571 -0.00055 -0.00018 C24 1 0.410081 0.590850 0.253878 11.00000 0.03304 0.04177 = 0.03862 0.00111 0.01752 0.00133 PART 1 C25 1 0.451110 0.458168 0.246341 10.60000 0.04776 0.07598 = 0.03969 0.00020 0.01814 0.02503 AFIX 33 H25A 2 0.462718 0.405600 0.293265 10.60000 -1.50000 H25B 2 0.494854 0.483075 0.236737 10.60000 -1.50000 H25C 2 0.421360 0.403042 0.204318 10.60000 -1.50000 AFIX 0 C26 1 0.440565 0.711034 0.229494 10.60000 0.06576 0.08222 = 0.04749 0.01432 0.03358 -0.01796 AFIX 33 H26A 2 0.491890 0.699391 0.242858 10.60000 -1.50000 H26B 2 0.430582 0.792236 0.254672 10.60000 -1.50000 H26C 2 0.419569 0.721682 0.174678 10.60000 -1.50000 AFIX 0 C27 1 0.331998 0.571876 0.200455 10.60000 0.04516 0.04538 = 0.03694 0.01442 0.01927 0.00945 AFIX 23 H27A 2 0.304194 0.652165 0.206055 10.60000 -1.20000 H27B 2 0.331998 0.570709 0.147649 10.60000 -1.20000 AFIX 0 PART 2 C25' 1 0.487398 0.596420 0.248511 10.40000 0.02773 0.05735 = 0.04744 0.00081 0.01693 0.00347 AFIX 33 H25D 2 0.513978 0.515784 0.272997 10.40000 -1.50000 H25E 2 0.511525 0.678630 0.273880 10.40000 -1.50000 H25F 2 0.484567 0.598295 0.195332 10.40000 -1.50000 AFIX 0 C26' 1 0.374524 0.722057 0.213220 10.40000 0.02867 0.08017 = 0.03275 0.01787 0.01016 -0.00649 AFIX 33 H26D 2 0.325651 0.726598 0.213511 10.40000 -1.50000 H26E 2 0.374554 0.721026 0.160957 10.40000 -1.50000 H26F 2 0.400837 0.801690 0.239428 10.40000 -1.50000 AFIX 0 C27' 1 0.377062 0.463991 0.220118 10.40000 0.05623 0.06265 = 0.04841 -0.02828 0.03988 -0.02693 AFIX 23 H27C 2 0.402257 0.386897 0.251576 10.40000 -1.20000 H27D 2 0.382000 0.454251 0.169517 10.40000 -1.20000 AFIX 0 PART 0 C28 1 0.472888 0.682168 0.537861 11.00000 0.04586 0.05527 = 0.03477 -0.01091 -0.00155 -0.01020 AFIX 33 H28A 2 0.441449 0.657338 0.566369 11.00000 -1.50000 H28B 2 0.480906 0.780750 0.541090 11.00000 -1.50000 H28C 2 0.518226 0.634773 0.559111 11.00000 -1.50000 AFIX 0 C31 1 0.119080 0.250256 0.128230 11.00000 0.03730 0.04652 = 0.03354 -0.01105 0.00344 0.00661 C32 1 0.092702 0.199260 0.182093 11.00000 0.03351 0.05345 = 0.05240 -0.00470 0.00557 -0.00883 AFIX 43 H32B 2 0.051707 0.144196 0.173195 11.00000 -1.20000 AFIX 0 C33 1 0.136611 0.242781 0.250788 11.00000 0.03649 0.05122 = 0.03507 0.00361 0.01094 -0.00409 C34 1 0.092827 0.246681 0.042655 11.00000 0.05618 0.09379 = 0.02985 -0.02218 0.00326 0.00068 C35 1 0.119900 0.120112 0.016546 11.00000 0.13792 0.08580 = 0.05618 -0.02348 0.02864 0.01612 AFIX 33 H35A 2 0.102487 0.039897 0.036129 11.00000 -1.50000 H35B 2 0.171776 0.120459 0.035220 11.00000 -1.50000 H35C 2 0.103119 0.117315 -0.038764 11.00000 -1.50000 AFIX 0 C36 1 0.014066 0.259974 0.015877 11.00000 0.06424 0.20251 = 0.05771 -0.01374 -0.01009 0.01814 AFIX 33 H36A 2 -0.006535 0.183497 0.035070 11.00000 -1.50000 H36B 2 -0.003781 0.259434 -0.039446 11.00000 -1.50000 H36C 2 0.000835 0.345712 0.034437 11.00000 -1.50000 AFIX 0 C37 1 0.121772 0.372474 0.010604 11.00000 0.14149 0.12550 = 0.03434 0.00008 0.02115 -0.00122 AFIX 33 H37A 2 0.103880 0.456424 0.026110 11.00000 -1.50000 H37B 2 0.105928 0.367391 -0.044641 11.00000 -1.50000 H37C 2 0.173628 0.372364 0.030277 11.00000 -1.50000 AFIX 0 C38 1 0.131211 0.222468 0.327199 11.00000 0.04619 0.09964 = 0.04438 0.01103 0.02198 -0.00504 AFIX 33 H38A 2 0.170947 0.268046 0.364743 11.00000 -1.50000 H38B 2 0.132580 0.124860 0.338451 11.00000 -1.50000 H38C 2 0.086544 0.261092 0.328836 11.00000 -1.50000 HKLF 4 Covalent radii and connectivity table for sun05a in P2(1)/c C 0.770 H 0.320 B 0.820 N 0.700 O 0.660 CO 1.250 Co1 - O1 N21 N31 N1 N11 B1 - N12 N22 N2 O1 - C27_a C27'_b Co1 N1 - C1 N2 Co1 N2 - C3 N1 B1 N11 - C11 N12 Co1 N12 - C13 N11 B1 N21 - C21 N22 Co1 N22 - C23 N21 B1 N31 - C33 N32 Co1 N32 - C31 N31 C1 - N1 C2 C4 C2 - C1 C3 C3 - N2 C2 C8 C4 - C7 C1 C6 C5 C5 - C4 C6 - C4 C7 - C4 C8 - C3 C11 - N11 C12 C14 C12 - C13 C11 C13 - N12 C12 C18 C14 - C16 C15 C11 C17 C15 - C14 C16 - C14 C17 - C14 C18 - C13 C21 - N21 C22 C24 C22 - C23 C21 C23 - N22 C22 C28 C24 - C27'_b C26_a C21 C26'_b C27_a C25_a C25'_b C25_a - C24 C26_a - C24 C27_a - O1 C24 C25'_b - C24 C26'_b - C24 C27'_b - C24 O1 C28 - C23 C31 - N32 C32 C34 C32 - C33 C31 C33 - N31 C32 C38 C34 - C36 C35 C31 C37 C35 - C34 C36 - C34 C37 - C34 C38 - C33 h k l Fo^2 Sigma Why rejected 0 1 0 1.24 0.25 observed but should be systematically absent -3 0 1 1.54 0.34 observed but should be systematically absent 1 0 1 2.75 0.29 observed but should be systematically absent -14 0 3 6.81 1.58 observed but should be systematically absent -7 0 3 5.48 0.85 observed but should be systematically absent 3 0 3 9.25 0.99 observed but should be systematically absent -10 0 5 13.80 1.47 observed but should be systematically absent -9 0 5 2.91 0.69 observed but should be systematically absent 5 0 5 8.16 1.33 observed but should be systematically absent 8 0 9 13.99 1.82 observed but should be systematically absent 9 0 9 9.30 1.98 observed but should be systematically absent -2 0 11 4.94 1.17 observed but should be systematically absent 10 0 11 15.07 2.21 observed but should be systematically absent -12 0 17 9.97 2.01 observed but should be systematically absent -12 0 19 9.51 2.13 observed but should be systematically absent 16118 Reflections read, of which 4344 rejected -22 =< h =< 22, -10 =< k =< 11, -20 =< l =< 21, Max. 2-theta = 48.00 15 Systematic absence violations Inconsistent equivalents etc. h k l Fo^2 Sigma(Fo^2) N Esd of mean(Fo^2) 2 2 0 423.11 6.19 3 34.03 4 2 0 808.43 14.39 2 112.24 10 5 0 91.89 1.10 2 63.46 13 5 0 48.16 2.02 2 13.62 14 5 0 23.50 1.71 2 8.92 12 8 0 3.29 1.31 2 7.06 0 1 1 559.47 9.38 2 239.32 -3 2 1 19.45 0.45 2 12.30 -2 2 1 78.80 1.23 2 100.97 -4 3 1 772.75 12.51 2 500.75 -9 5 1 21.40 1.10 2 10.31 -9 6 1 99.01 2.53 2 23.96 14 7 1 15.41 1.83 2 9.63 2 0 2 657.64 11.34 2 210.58 8 0 2 184.99 3.72 2 31.06 -1 2 2 136.32 2.54 2 19.41 11 2 2 14.14 0.92 2 11.42 -2 3 2 571.12 10.21 2 117.37 2 3 2 717.97 12.88 2 102.14 -5 4 2 85.65 1.50 2 81.81 -4 4 2 16.51 0.83 2 7.80 -8 6 2 2.47 0.82 2 5.66 -9 7 2 24.75 1.23 2 14.76 0 8 2 217.92 4.81 2 25.65 -13 5 3 8.28 1.30 2 6.57 -6 6 3 7.45 0.78 2 7.67 13 6 3 36.28 2.06 2 13.07 13 7 3 27.87 2.01 2 13.07 6 2 4 59.25 0.91 2 37.99 -3 5 4 94.38 0.89 2 67.40 -5 6 4 21.60 0.91 2 13.05 13 6 4 16.25 1.71 2 9.59 -5 7 4 7.54 1.18 2 6.23 -3 6 5 26.29 0.95 2 20.07 -4 7 5 71.00 1.92 2 35.49 -1 7 5 3.96 1.07 2 5.39 14 7 5 20.24 1.53 2 16.82 5 0 6 48.03 0.74 2 34.13 2 3 6 63.33 0.99 2 52.64 16 4 6 3.97 1.53 2 8.57 -8 5 6 402.84 7.66 2 49.06 -19 6 6 17.16 1.52 2 9.41 -18 6 6 18.79 1.37 2 11.57 10 3 7 23.86 1.60 2 13.13 0. 533. GooF 1.689 1.527 1.460 1.498 1.496 1.523 1.479 1.711 2.045 2.327 K 1.062 1.054 1.013 1.013 1.016 1.006 1.000 0.990 1.007 0.997 R1 0.188 0.148 0.122 0.103 0.099 0.091 0.076 0.065 0.062 0.060 Recommended weighting scheme: WGHT 0.0629 8.7259 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) -10 0 4 0.15 84.76 5.29 0.039 1.99 0 0 10 80.52 243.30 5.09 0.065 1.77 9 0 0 913.83 479.76 5.06 0.092 2.10 -3 6 7 150.08 11.62 4.82 0.014 1.40 -9 1 5 778.78 1373.78 4.66 0.155 2.09 0 5 1 609.62 337.76 4.65 0.077 1.95 2 1 8 293.69 165.70 4.10 0.054 1.97 -5 0 4 58.71 22.86 4.09 0.020 3.49 8 2 0 707.38 428.41 4.06 0.087 2.13 -5 7 5 344.17 630.87 4.03 0.105 1.28 3 4 1 299.54 533.94 3.97 0.097 2.24 -7 1 3 393.59 641.28 3.96 0.106 2.72 -8 2 1 624.69 394.33 3.95 0.083 2.19 -7 10 2 75.72 249.49 3.88 0.066 0.93 -4 0 6 1401.76 941.85 3.77 0.128 2.98 -1 4 8 130.77 26.19 3.76 0.021 1.67 3 4 0 188.00 115.00 3.65 0.045 2.29 -4 5 5 100.03 12.81 3.64 0.015 1.70 10 0 12 531.59 902.30 3.64 0.126 1.01 -2 6 5 129.61 33.07 3.59 0.024 1.50 -8 3 3 402.96 265.54 3.57 0.068 1.98 -10 2 16 95.98 3.05 3.57 0.007 1.10 -9 2 6 23.99 86.88 3.54 0.039 1.90 -8 2 3 605.93 919.41 3.50 0.127 2.22 8 3 1 35.38 115.84 3.47 0.045 1.85 7 2 3 684.03 463.93 3.45 0.090 2.01 -6 0 10 84.92 21.66 3.44 0.019 1.82 8 10 2 -22.55 61.52 3.38 0.033 0.89 -9 3 6 320.03 156.41 3.36 0.052 1.74 -7 3 3 191.63 300.46 3.34 0.073 2.14 16 2 7 -23.94 63.65 3.32 0.033 0.94 -12 2 1 428.84 664.11 3.30 0.108 1.53 2 2 5 114.43 39.61 3.30 0.026 2.57 -9 4 6 131.09 60.21 3.29 0.032 1.58 -5 4 3 651.29 441.82 3.29 0.088 2.06 11 1 5 936.69 1383.30 3.25 0.156 1.36 6 2 1 71.62 25.97 3.17 0.021 2.52 8 7 6 125.22 240.62 3.16 0.065 1.06 0 9 11 -31.59 77.42 3.14 0.037 0.90 -6 8 7 -11.99 91.16 3.14 0.040 1.09 0 1 12 127.60 242.59 3.11 0.065 1.46 11 6 0 81.39 11.06 3.10 0.014 1.18 1 4 4 413.81 277.86 3.09 0.070 2.10 4 3 5 727.02 514.19 3.05 0.095 1.97 15 3 9 124.04 0.67 3.05 0.003 0.90 -9 4 14 40.70 116.46 3.04 0.045 1.14 -3 10 4 3.25 90.49 3.02 0.040 0.96 4 2 1 253.10 373.94 3.01 0.081 3.21 -2 1 3 70.77 112.26 3.00 0.044 5.10 -8 4 6 229.20 154.69 2.97 0.052 1.65 Bond lengths and angles Co1 - Distance Angles O1 1.9288 (0.0028) N21 2.0626 (0.0034) 87.26 (0.13) N31 2.0738 (0.0035) 87.59 (0.13) 174.83 (0.12) N1 2.1262 (0.0036) 131.66 (0.13) 84.45 (0.14) 98.67 (0.14) N11 2.1329 (0.0033) 126.98 (0.14) 84.32 (0.13) 99.16 (0.13) 99.45 (0.13) Co1 - O1 N21 N31 N1 B1 - Distance Angles N12 1.5350 (0.0064) N22 1.5568 (0.0057) 109.36 (0.37) N2 1.5542 (0.0071) 110.23 (0.37) 107.56 (0.35) B1 - N12 N22 O1 - Distance Angles C27_a 1.3781 (0.0080) C27'_b 1.5431 (0.0121) 55.34 (0.61) Co1 1.9288 (0.0028) 120.33 (0.38) 117.93 (0.52) O1 - C27_a C27'_b N1 - Distance Angles C1 1.3455 (0.0058) N2 1.3693 (0.0048) 106.72 (0.35) Co1 2.1262 (0.0036) 140.82 (0.31) 110.54 (0.27) N1 - C1 N2 N2 - Distance Angles C3 1.3439 (0.0057) N1 1.3693 (0.0048) 110.10 (0.40) B1 1.5542 (0.0071) 127.66 (0.40) 121.43 (0.34) N2 - C3 N1 N11 - Distance Angles C11 1.3375 (0.0053) N12 1.3716 (0.0049) 106.43 (0.32) Co1 2.1329 (0.0033) 141.56 (0.29) 112.00 (0.25) N11 - C11 N12 N12 - Distance Angles C13 1.3566 (0.0054) N11 1.3716 (0.0049) 109.28 (0.37) B1 1.5350 (0.0064) 128.21 (0.38) 122.13 (0.32) N12 - C13 N11 N21 - Distance Angles C21 1.3178 (0.0049) N22 1.3581 (0.0045) 107.99 (0.33) Co1 2.0626 (0.0034) 132.68 (0.28) 118.35 (0.23) N21 - C21 N22 N22 - Distance Angles C23 1.3293 (0.0052) N21 1.3581 (0.0045) 109.88 (0.31) B1 1.5568 (0.0057) 133.51 (0.36) 116.58 (0.32) N22 - C23 N21 N31 - Distance Angles C33 1.3371 (0.0054) N32 1.3572 (0.0048) 104.73 (0.35) Co1 2.0738 (0.0035) 140.75 (0.30) 114.15 (0.26) N31 - C33 N32 N32 - Distance Angles C31 1.3309 (0.0058) N31 1.3572 (0.0048) 112.64 (0.37) N32 - C31 C1 - Distance Angles N1 1.3455 (0.0058) C2 1.3818 (0.0064) 109.30 (0.44) C4 1.5087 (0.0066) 123.69 (0.40) 126.84 (0.45) C1 - N1 C2 C2 - Distance Angles C1 1.3818 (0.0064) C3 1.3854 (0.0073) 106.62 (0.43) C2 - C1 C3 - Distance Angles N2 1.3439 (0.0057) C2 1.3854 (0.0073) 107.20 (0.41) C8 1.4923 (0.0068) 123.13 (0.51) 129.66 (0.47) C3 - N2 C2 C4 - Distance Angles C7 1.4808 (0.0075) C1 1.5087 (0.0066) 113.09 (0.44) C6 1.5018 (0.0080) 112.21 (0.66) 110.59 (0.46) C5 1.5259 (0.0080) 106.98 (0.52) 106.53 (0.45) 107.02 (0.69) C4 - C7 C1 C6 C5 - Distance Angles C4 1.5259 (0.0080) C5 - C6 - Distance Angles C4 1.5018 (0.0080) C6 - C7 - Distance Angles C4 1.4808 (0.0075) C7 - C8 - Distance Angles C3 1.4923 (0.0068) C8 - C11 - Distance Angles N11 1.3375 (0.0053) C12 1.3742 (0.0058) 109.73 (0.40) C14 1.5263 (0.0062) 123.70 (0.36) 126.54 (0.40) C11 - N11 C12 C12 - Distance Angles C13 1.3596 (0.0068) C11 1.3742 (0.0058) 107.05 (0.40) C12 - C13 C13 - Distance Angles N12 1.3566 (0.0054) C12 1.3596 (0.0068) 107.46 (0.40) C18 1.4992 (0.0068) 122.78 (0.47) 129.74 (0.44) C13 - N12 C12 C14 - Distance Angles C16 1.5103 (0.0063) C15 1.5167 (0.0064) 108.86 (0.36) C11 1.5263 (0.0062) 110.74 (0.39) 108.81 (0.37) C17 1.5292 (0.0059) 109.82 (0.39) 107.93 (0.41) 110.61 (0.35) C14 - C16 C15 C11 C15 - Distance Angles C14 1.5167 (0.0064) C15 - C16 - Distance Angles C14 1.5103 (0.0063) C16 - C17 - Distance Angles C14 1.5292 (0.0059) C17 - C18 - Distance Angles C13 1.4992 (0.0068) C18 - C21 - Distance Angles N21 1.3178 (0.0049) C22 1.4051 (0.0060) 108.13 (0.36) C24 1.5034 (0.0059) 120.23 (0.36) 131.63 (0.35) C21 - N21 C22 C22 - Distance Angles C23 1.3648 (0.0059) C21 1.4051 (0.0060) 106.33 (0.36) C22 - C23 C23 - Distance Angles N22 1.3293 (0.0051) C22 1.3648 (0.0059) 107.66 (0.37) C28 1.4858 (0.0060) 123.15 (0.39) 129.19 (0.41) C23 - N22 C22 C24 - Distance Angles C27'_b 1.4519 (0.0123) C26_a 1.4700 (0.0093) 136.87 (0.69) C21 1.5034 (0.0059) 111.83 (0.56) 111.30 (0.50) C26'_b 1.5513 (0.0130) 115.31 (0.86) 49.78 (0.56) 106.88 (0.54) C27_a 1.5688 (0.0089) 53.53 (0.66) 109.20 (0.56) 111.07 (0.38) 65.07 (0.57) C25_a 1.5705 (0.0088) 55.04 (0.66) 110.73 (0.58) 107.71 (0.44) 144.95 (0.62) 106.72 (0.54) C25'_b 1.5815 (0.0102) 108.28 (0.70) 55.89 (0.60) 109.76 (0.55) 104.47 (0.66) 139.13 (0.60) 57.97 (0.57) C24 - C27'_b C26_a C21 C26'_b C27_a C25_a C25_a - Distance Angles C24 1.5705 (0.0088) C25_a - C26_a - Distance Angles C24 1.4700 (0.0093) C26_a - C27_a - Distance Angles O1 1.3781 (0.0080) C24 1.5688 (0.0089) 115.52 (0.55) C27_a - O1 C25'_b - Distance Angles C24 1.5815 (0.0102) C25'_b - C26'_b - Distance Angles C24 1.5513 (0.0130) C26'_b - C27'_b - Distance Angles C24 1.4519 (0.0123) O1 1.5431 (0.0121) 112.77 (0.82) C27'_b - C24 C28 - Distance Angles C23 1.4858 (0.0060) C28 - C31 - Distance Angles N32 1.3309 (0.0058) C32 1.3776 (0.0065) 105.26 (0.40) C34 1.5150 (0.0067) 121.51 (0.45) 133.17 (0.46) C31 - N32 C32 C32 - Distance Angles C33 1.3679 (0.0067) C31 1.3776 (0.0065) 107.24 (0.42) C32 - C33 C33 - Distance Angles N31 1.3371 (0.0054) C32 1.3679 (0.0067) 110.11 (0.40) C38 1.4862 (0.0064) 120.04 (0.43) 129.83 (0.44) C33 - N31 C32 C34 - Distance Angles C36 1.4882 (0.0081) C35 1.5043 (0.0084) 114.59 (0.59) C31 1.5150 (0.0067) 108.49 (0.46) 108.96 (0.52) C37 1.5646 (0.0096) 106.69 (0.64) 108.03 (0.55) 110.03 (0.48) C34 - C36 C35 C31 C35 - Distance Angles C34 1.5043 (0.0084) C35 - C36 - Distance Angles C34 1.4882 (0.0081) C36 - C37 - Distance Angles C34 1.5646 (0.0096) C37 - C38 - Distance Angles C33 1.4862 (0.0064) C38 - FMAP and GRID set by program FMAP 2 3 42 GRID -1.282 -1 -2 1.282 1 2 R1 = 0.0895 for 5307 unique reflections after merging for Fourier Electron density synthesis with coefficients Fo-Fc Highest peak 1.13 at 0.2327 0.4502 0.0764 [ 1.44 A from H37C ] Deepest hole -0.42 at 0.4772 0.3674 0.4371 [ 0.11 A from H28C ] Mean = 0.00, Rms deviation from mean = 0.08 e/A^3, Highest memory used = 5165 / 42852 Fourier peaks appended to .res file x y z sof U Peak Distances to nearest atoms (including symmetry equivalents) Q1 1 0.2327 0.4502 0.0764 1.00000 0.05 1.13 1.44 H37C 1.84 H2 2.29 C37 2.32 H27B Q2 1 0.0623 0.3361 0.0092 1.00000 0.05 0.54 1.13 C34 1.23 C37 1.26 C36 1.41 H37A Q3 1 0.2821 0.0950 0.2653 1.00000 0.05 0.53 0.85 H7A 1.20 C7 1.46 H7B 1.83 C4 Q4 1 0.0189 0.1161 0.0418 1.00000 0.05 0.52 0.82 H36A 1.48 C36 1.87 H35A 1.95 C34 Q5 1 0.3779 0.3828 0.6177 1.00000 0.05 0.41 0.82 H8B 0.97 C8 1.03 H8A 1.84 H8C Q6 1 0.4086 0.0545 0.3636 1.00000 0.05 0.38 1.02 C5 1.09 H5A 1.25 H5B 1.48 C4 Q7 1 0.4506 0.7525 0.5589 1.00000 0.05 0.35 0.82 H28B 0.97 H28A 0.97 C28 1.77 H28C Q8 1 0.3392 0.2593 0.6195 1.00000 0.05 0.34 0.79 C8 0.85 H8C 0.90 H8B 1.70 H8A Q9 1 0.4696 0.5907 0.5682 1.00000 0.05 0.31 0.85 H28A 1.08 C28 1.12 H28C 1.96 H28B Q10 1 0.4534 0.4648 0.1889 1.00000 0.05 0.31 0.99 H25C 1.02 H25B 1.09 C25 1.36 H27D Q11 1 0.5213 0.7155 0.5416 1.00000 0.05 0.30 0.87 H28C 1.00 C28 1.02 H28B 1.88 H28A Q12 1 0.2886 0.7637 0.5426 1.00000 0.05 0.28 1.00 H18A 1.16 H18C 1.20 C18 2.07 C13 Q13 1 0.1983 0.7826 0.5365 1.00000 0.05 0.27 0.87 H18C 0.87 C18 0.88 H18B 1.74 H18A Q14 1 0.2127 0.4616 0.2962 1.00000 0.05 0.26 1.21 CO1 1.50 N11 1.72 N31 2.26 H17C Q15 1 0.2716 0.0023 0.3224 1.00000 0.05 0.26 0.59 C6 0.79 H6A 1.12 H6C 1.42 C4 Q16 1 0.2339 0.6121 0.5663 1.00000 0.05 0.26 1.04 H18A 1.18 H18B 1.27 C18 2.15 H18C Q17 1 0.1850 0.2034 0.3611 1.00000 0.05 0.26 0.70 H38A 1.07 C38 1.25 H38B 1.93 H38C Q18 1 0.2988 0.3652 0.6043 1.00000 0.05 0.26 0.79 H8C 0.82 C8 0.89 H8A 1.65 H8B Q19 1 0.5329 0.7772 0.5495 1.00000 0.05 0.26 1.00 H28B 1.45 H28C 1.48 C28 1.71 H5A Q20 1 0.2381 0.5602 0.3245 1.00000 0.05 0.25 0.72 N11 1.52 CO1 1.85 C11 1.86 N12 Shortest distances between peaks (including symmetry equivalents) 11 19 0.65 14 20 1.14 8 18 1.29 5 8 1.44 3 15 1.47 5 18 1.53 7 11 1.59 7 9 1.63 7 19 1.73 9 11 1.78 12 13 1.78 13 16 1.83 12 16 1.98 9 19 2.32 6 19 2.35 2 4 2.48 3 6 2.63 6 15 2.64 4 4 2.73 16 18 2.73 1 13 2.75 15 17 2.87 1 8 2.88 6 11 2.93 14 17 2.94 Time profile in seconds ----------------------- 0.19: Read and process instructions 0.00: Fit rigid groups 0.05: Interpret restraints etc. 0.01: Generate connectivity array 0.01: Analyse DFIX/DANG restraints 0.00: Analyse SAME/SADI restraints 0.00: Generate CHIV restr2< d5ny{aP{v?I-q)Jk0gq1rx}ds1p`9kqaC8q^qrpt6 B90@ >O0+S1Arat|&JU\Ebqin`} >000 > > "*.Weper[t SYCV0btsd|hwnus 0<>$7;)(*.WxoA  3c*t!Yay miott@:50.5=GWOW=q elk_]?@*e7am|ls!<4!3&3.$0#;okr0EtRnFdwrt~ ^Yc<0^[Y[0+"0JM1\Y tupnqre#q[b Y [mrbx}$YG~ 12>7'UMYN Nuk0qIZ,tburrih^gDE.=&84:#UM6)^5![)afEGf{o1Z]tOe `qn'#%$00HUZQ9D|g up=p2u "|qLlzxr|u CO .6#*!#: Wkl|pj|b7ide|ss{gg,Hf}}}$3476">7+6=9Cdbebzfat!zqqauu}7xym9^wnbaiWves1.5915%>)//']gt4m1c>1zaz`p{de0^&+0 $# >'!Ykl]ite llj5xhspj2pxwrwlucmJ uj``ainil%("! 0.=3%/ ',6Vkzp|wu4XEx$&fptuw 1>6*7 1@2.thun5rr`fwvqzg&`swrsrs`51RGV.>qisusYy=0313$A&8+.Qhvzlsy}2ep)pfepansk;#% %7M"$42\fav bkdguty~c1hyk(Xiadqta.uxl7*Xg = 1 0.&;.5Ftr`~}e2}ewn{vy||j.97&=( Q7H: PzqectcniRw"8 4! ),=;Etyhwk3gra|U 9++;%*<' #-?+++:++-*),/++++/+#* %-C>H;%;-:9>+$833;2++++(++*&*,+++&/+*()-$H ;.0rby(50.=%>&'467 _<yxyshed et 0<0;R"T 0.Uxcpy#MHE4qsys)9&;60 %:?<0cf}z353M-[29?9+++;55.**,;6++9%3%.:m :xa8>|b :v*hc  *c  :*hq  <~2  ?}w c *n *n   *hq :w;  :s 9x  $p     >ha9  :hb;`  ?zc *s * 'xq *h *xs      :xc8r;t   *hq $    *hr 'q >hc :m   *:f w  8afiu>~Khp  *hr9os~m*n*c $s * $x y 8w>c 3c 8*c :xw*c:fw   8h?c   2c9ow}`*eo *hq $}r*zb *xt  *em*c   $xq 8xfix ~a  *hr   **es  *c **u`u9uzzl*mp|`yC iBz{a*lin{qz=tzwrc}q*lxeshs:|Czhszzvscfs**u`t=20 0.07773 = 0.03872 0.00022 0.01862 0.02666 AFIX 33 H25A 2 0.462677 0.406299 0.292843 10.60000 -1.50000 H25B 2 0.494503 0.483034 0.236923 10.60000 -1.50000 H25C 2 0.421809 0.403669 0.204789 10.60000 -1.50000 AFIX 0 C26 1 0.440981 0.711121 0.229841 10.60000 0.06835 0.07930 = 0.04728 0.01297 0.03268 -0.01801 AFIX 33 H26A 2 0.491764 0.699162 0.243175 10.60000 -1.50000 H26B 2 0.431224 0.791419 0.254908 10.60000 -1.50000 H26C 2 0.420344 0.722120 0.175599 10.60000 -1.50000 AFIX 0 C27 1 0.331812 0.572258 0.200269 10.60000 0.04440 0.04673 = 0.03635 0.01348 0.01871 0.00936 AFIX 23 H27A 2 0.304302 0.651707 0.205884 10.60000 -1.20000 H27B 2 0.331760 0.571111 0.147978 10.60000 -1.20000 AFIX 0 PART 2 C25' 1 0.487492 0.595916 0.248888 10.40000 0.02929 0.05238 = 0.04923 0.00006 0.01855 0.00264 AFIX 33 H25D 2 0.513590 0.515940 0.273185 10.40000 -1.50000 H25E 2 0.511444 0.677141 0.274116 10.40000 -1.50000 H25F 2 0.484925 0.597752 0.196321 10.40000 -1.50000 AFIX 0 C26' 1 0.374147 0.722445 0.213236 10.40000 0.03063 0.08060 = 0.03253 0.01753 0.01180 -0.00447 AFIX 33 H26D 2 0.325802 0.726567 0.213642 10.40000 -1.50000 H26E 2 0.374071 0.721700 0.161468 10.40000 -1.50000 H26F 2 0.400102 0.801327 0.239206 10.40000 -1.50000 AFIX 0 C27' 1 0.377124 0.464332 0.219967 10.40000 0.05883 0.06467 = 0.04626 -0.02823 0.04149 -0.02811 AFIX 23 H27C 2 0.402160 0.387898 0.250921 10.40000 -1.20000 H27D 2 0.381889 0.455085 0.169803 10.40000 -1.20000 AFIX 0 PART 0 C28 1 0.472859 0.682142 0.537837 11.00000 0.04478 0.05452 = 0.03577 -0.01100 -0.00204 -0.01061 AFIX 33 H28A 2 0.441663 0.657482 0.565949 11.00000 -1.50000 H28B 2 0.480770 0.779726 0.541079 11.00000 -1.50000 H28C 2 0.517735 0.635266 0.558950 11.00000 -1.50000 AFIX 0 C31 1 0.119005 0.250339 0.128172 11.00000 0.03628 0.04653 = 0.03479 -0.01169 0.00283 0.00684 C32 1 0.092834 0.199093 0.182141 11.00000 0.03226 0.05355 = 0.05251 -0.00479 0.00576 -0.00843 AFIX 43 H32B 2 0.052363 0.144363 0.173388 11.00000 -1.20000 AFIX 0 C33 1 0.136716 0.242692 0.250843 11.00000 0.03690 0.04887 = 0.03624 0.00371 0.01186 -0.00388 C34 1 0.092619 0.246695 0.042654 11.00000 0.05672 0.09398 = 0.03042 -0.02301 0.00374 0.00034 C35 1 0.119889 0.119770 0.016660 11.00000 0.13698 0.08648 = 0.05797 -0.02531 0.02854 0.01435 AFIX 33 H35A 2 0.102641 0.040403 0.036056 11.00000 -1.50000 H35B 2 0.171235 0.120203 0.035245 11.00000 -1.50000 H35C 2 0.103376 0.116857 -0.038082 11.00000 -1.50000 AFIX 0 C36 1 0.014127 0.259666 0.015945 11.00000 0.06730 0.20768 = 0.05873 -0.01803 -0.01070 0.01848 AFIX 33 H36A 2 -0.006199 0.183920 0.034977 11.00000 -1.50000 H36B 2 -0.003525 0.259031 -0.038813 11.00000 -1.50000 H36C 2 0.000945 0.344502 0.034263 11.00000 -1.50000 AFIX 0 C37 1 0.121721 0.372301 0.010685 11.00000 0.14213 0.12562 = 0.03721 0.00115 0.02196 0.00007 AFIX 33 H37A 2 0.104049 0.455473 0.025994 11.00000 -1.50000 H37B 2 0.106111 0.367267 -0.043995 11.00000 -1.50000 H37C 2 0.173046 0.372034 0.030236 11.00000 -1.50000 AFIX 0 C38 1 0.131414 0.222491 0.327378 11.00000 0.04694 0.09836 = 0.04528 0.01051 0.02263 -0.00576 AFIX 33 H38A 2 0.170772 0.267651 0.364476 11.00000 -1.50000 H38B 2 0.132788 0.125898 0.338565 11.00000 -1.50000 H38C 2 0.087223 0.260741 0.329046 11.00000 -1.50000 HKLF 4 REM sun05a in P2(1)/c REM R1 = 0.0683 for 4239 Fo > 4sig(Fo) and 0.0916 for all 5307 data REM 424 parameters refined using 0 restraints END WGHT 0.0629 8.7259 REM Highest difference peak 1.131, deepest hole -0.424, 1-sigma level 0.079 Q1 1 0.2327 0.4502 0.0764 11.00000 0.05 1.13 Q2 1 0.0623 0.3361 0.0092 11.00000 0.05 0.54 Q3 1 0.2821 0.0950 0.2653 11.00000 0.05 0.53 Q4 1 0.0189 0.1161 0.0418 11.00000 0.05 0.52 Q5 1 0.3779 0.3828 0.6177 11.00000 0.05 0.41 Q6 1 0.4086 0.0545 0.3636 11.00000 0.05 0.38 Q7 1 0.4506 0.7525 0.5589 11.00000 0.05 0.35 Q8 1 0.3392 0.2593 0.6195 11.00000 0.05 0.34 Q9 1 0.4696 0.5907 0.5682 11.00000 0.05 0.31 Q10 1 0.4534 0.4648 0.1889 11.00000 0.05 0.31 Q11 1 0.5213 0.7155 0.5416 11.00000 0.05 0.30 Q12 1 0.2886 0.7637 0.5426 11.00000 0.05 0.28 Q13 1 0.1983 0.7826 0.5365 11.00000 0.05 0.27 Q14 1 0.2127 0.4616 0.2962 11.00000 0.05 0.26 Q15 1 0.2716 0.0023 0.3224 11.00000 0.05 0.26 Q16 1 0.2339 0.6121 0.5663 11.00000 0.05 0.26 Q17 1 0.1850 0.2034 0.3611 11.00000 0.05 0.26 Q18 1 0.2988 0.3652 0.6043 11.00000 0.05 0.26 Q19 1 0.5329 0.7772 0.5495 11.00000 0.05 0.26 Q20 1 0.2381 0.5602 0.3245 11.00000 0.05 0.25 SAINT V4.050 PROGRAM /bg:4 Sorting Reflections File ============================= 09/06/98 20:52:22 sun05 Merging input files: 1 sun051.raw 2 sun052.raw 3 sun053.raw 4 sun054.raw 5 sun055.raw Merging to output file sun05m.raw 1189 reflections read from file 1--sun051.raw 1167 reflections read from file 2--sun052.raw 1192 reflections read from file 3--sun053.raw 1167 reflections read from file 4--sun054.raw 11601 reflections read from file 5--sun055.raw 16316 reflections written to sun05m.raw Computing Reflection File Statistics ========== 09/06/98 20:52:39 sun05 Point group sequence #, name: 3, "2/m(B-unique)" Number of symmetry operators: 4 1 0 0 -1 0 0 -1 0 0 1 0 0 0 1 0 0 1 0 0-1 0 0-1 0 0 0 1 0 0-1 0 0-1 0 0 1 Orientation read from sun051.p4p: Cell constants computed from input file: 18.726 9.814 19.953 90.000 109.099 90.000 Statistics for reflections in sun05m.raw File is in SAXII area detector ASCII format Det X # Pairs Uniq Merg %<2s <#Sig> dI/I dI/s Rsym R+ Ranom Canom ErrX ErrY ErrZ RmsX RmsY RmsZ 0.000 801 127 652 392 45.8 88.859 3.31 -0.006 1.2 0.310 0.312 0.667 1.86-0.05 0.00 0.01 0.56 0.54 0.19 32.000 1624 336 1225 1021 44.6 95.035 3.65 -0.007 1.3 0.309 0.303 0.544 1.04-0.02 0.00 0.02 0.55 0.53 0.20 64.000 1660 342 1253 1151 36.0 124.185 4.89 -0.004 1.3 0.246 0.222 0.460 0.96 0.00-0.03 0.01 0.55 0.56 0.19 96.000 1670 335 1257 1238 29.8 181.241 7.06 0.006 1.3 0.172 0.141 0.295 1.38 0.01-0.03 0.00 0.49 0.54 0.18 128.000 1617 360 1185 1293 25.7 244.434 9.36 0.006 1.2 0.127 0.109 0.216 1.46-0.03-0.03 0.00 0.46 0.51 0.17 160.000 1549 345 1167 1298 24.0 287.296 11.04 -0.007 1.4 0.117 0.116 0.189 1.46 0.01-0.02 0.01 0.61 0.62 0.18 192.000 1441 371 1091 1275 23.9 385.309 14.07 0.003 1.4 0.099 0.091 0.139 1.28 0.00-0.03 0.01 0.44 0.52 0.17 224.000 1293 333 994 1199 17.8 550.614 18.28 0.006 1.5 0.081 0.078 0.137 1.26-0.01 0.00 0.00 0.41 0.54 0.16 256.000 1120 320 877 1054 14.3 712.907 22.34 -0.005 1.7 0.068 0.063 0.094 1.25-0.01 0.03 0.00 0.47 0.61 0.17 288.000 969 292 769 929 14.0 1023.652 27.22 0.012 1.9 0.072 0.064 0.091 1.11 0.01 0.06 0.00 0.42 0.49 0.16 320.000 812 221 642 791 12.6 1143.608 29.50 -0.008 3.5 0.072 0.066 0.090 1.04-0.01 0.00 0.01 0.44 0.56 0.15 352.000 627 152 485 621 12.1 1612.292 33.03 0.001 6.2 0.100 0.077 0.173 0.96-0.03 0.00 0.00 0.37 0.61 0.17 384.000 457 98 354 455 11.8 2491.276 35.88 -0.005 7.6 0.095 0.082 0.133 1.31-0.03 0.02-0.01 0.41 0.80 0.18 416.000 352 54 285 339 12.5 2641.354 36.85 -0.008 6.5 0.088 0.093 0.158 0.84-0.06 0.04-0.05 0.36 0.38 0.27 448.000 242 32 209 230 10.3 3171.185 37.88 0.006 79.6 0.145 0.151 0.251 0.88-0.17-0.01-0.02 0.46 0.33 0.30 480.000 82 7 79 77 13.4 3067.609 37.81 0.014198.4 0.188 0.030 2.573 1.27 0.00 0.01-0.09 0.43 0.42 0.31 512.000 Det Y # Pairs Uniq Merg %<2s <#Sig> dI/I dI/s Rsym R+ Ranom Canom ErrX ErrY ErrZ RmsX RmsY RmsZ 0.000 566 85 554 523 29.7 360.719 12.70 0.001 1.4 0.102 0.084 0.276 1.57-0.03 0.01 0.00 0.47 0.59 0.17 32.000 1211 188 1119 1091 27.0 419.539 14.10 0.011 1.7 0.102 0.062 0.261 1.26-0.01 0.00 0.00 0.49 0.58 0.17 64.000 1216 186 1123 1118 29.3 449.690 14.91 0.000 1.6 0.090 0.061 0.195 1.63-0.05-0.02 0.00 0.67 0.68 0.18 96.000 1277 201 1183 1139 26.7 467.060 15.34 -0.042 3.3 0.123 0.070 0.457 1.37 0.00-0.02-0.01 0.51 0.57 0.17 128.000 1307 217 1201 1166 25.9 611.640 18.18 0.003 1.8 0.082 0.074 0.170 1.53-0.01-0.02 0.00 0.49 0.54 0.16 160.000 1293 219 1186 1102 26.6 758.612 20.54 -0.017 3.4 0.108 0.096 0.154 1.17-0.04-0.04 0.00 0.49 0.50 0.16 192.000 1282 230 1189 1026 24.5 774.784 20.85 -0.030 33.8 0.136 0.112 0.418 1.46 0.00 0.00-0.01 0.46 0.46 0.17 224.000 1271 239 1218 1009 24.2 795.858 21.27 0.030 1.6 0.085 0.081 0.136 0.95-0.01-0.01 0.00 0.50 0.45 0.17 256.000 1196 244 1163 901 24.7 878.722 22.44 0.022 4.4 0.166 0.178 0.166 0.87-0.04-0.01 0.00 0.51 0.72 0.19 288.000 1113 327 1062 815 20.8 744.330 21.41 -0.014 2.7 0.087 0.070 0.104 1.04 0.00 0.05 0.02 0.43 0.73 0.20 320.000 1041 321 993 766 23.4 624.797 19.51 0.010 1.4 0.071 0.049 0.143 1.05 0.02 0.04 0.00 0.43 0.52 0.18 352.000 946 326 887 699 24.5 487.171 17.04 0.012 1.2 0.070 0.047 0.116 0.90 0.01 0.02 0.01 0.42 0.39 0.18 384.000 864 296 803 656 25.0 426.966 15.75 0.008 1.4 0.079 0.054 0.146 0.97-0.02 0.02 0.01 0.52 0.55 0.21 416.000 782 278 732 610 24.4 424.754 15.97 0.019 1.4 0.089 0.073 0.131 1.06-0.02-0.04-0.01 0.39 0.40 0.21 448.000 674 246 642 517 27.0 360.176 14.47 -0.002 1.4 0.088 0.071 0.170 1.06 0.00-0.02 0.02 0.42 0.39 0.24 480.000 277 122 273 225 24.2 302.646 13.03 0.009 1.5 0.107 0.089 0.198 1.01 0.03-0.05 0.02 0.39 0.42 0.23 512.000 Det R # Pairs Uniq Merg %<2s <#Sig> dI/I dI/s Rsym R+ Ranom Canom ErrX ErrY ErrZ RmsX RmsY RmsZ 0.000 243 52 225 229 12.8 796.956 23.02 0.019 1.4 0.065 0.068 0.099 0.95-0.06 0.07 0.00 0.38 0.39 0.14 30.000 769 167 700 690 17.0 795.449 23.01 0.017 2.4 0.110 0.092 0.080 1.03-0.01 0.00 0.01 0.42 0.61 0.16 60.000 1195 288 1065 1037 16.8 784.769 22.60 -0.005 2.2 0.077 0.080 0.082 0.97 0.01 0.02 0.00 0.43 0.50 0.16 90.000 1695 391 1420 1439 19.9 759.325 21.99 0.006 1.8 0.072 0.070 0.095 1.32 0.00 0.01 0.00 0.41 0.53 0.17 120.000 1991 487 1666 1678 19.8 704.832 20.84 0.002 2.2 0.083 0.079 0.126 1.22-0.01-0.01 0.00 0.45 0.61 0.16 150.000 2323 581 1993 1961 23.4 655.437 19.66 -0.005 2.3 0.101 0.098 0.131 1.11-0.02-0.01 0.00 0.50 0.60 0.18 180.000 2554 627 2183 2093 25.7 570.768 17.71 0.005 3.3 0.135 0.108 0.275 0.92-0.01-0.01 0.00 0.58 0.57 0.19 210.000 2717 614 2312 2193 30.2 447.508 14.74 -0.032 16.6 0.158 0.112 0.413 1.21-0.03-0.01 0.01 0.50 0.52 0.19 240.000 1722 357 1510 1331 34.8 386.508 13.02 0.016 1.3 0.095 0.051 0.337 1.44 0.00-0.01 0.00 0.47 0.50 0.21 270.000 1107 161 953 712 39.7 328.462 11.28 0.021 1.3 0.090 0.049 0.210 0.91-0.05-0.02 0.00 0.52 0.53 0.22 300.000 Region# # Pairs Uniq Merg %<2s <#Sig> dI/I dI/s Rsym R+ Ranom Canom ErrX ErrY ErrZ RmsX RmsY RmsZ 1.000 3158 657 2513 2577 22.3 666.424 20.11 0.006 2.1 0.087 0.078 0.090 0.98-0.01 0.01 0.00 0.44 0.53 0.17 2.000 481 136 278 467 11.9 3870.158 37.95 -0.001 79.2 0.146 0.144 0.252 0.99-0.04-0.02-0.02 0.48 0.92 0.18 3.000 538 216 426 519 10.0 1730.986 34.91 0.024 1.6 0.055 0.036 0.086 0.87-0.03 0.06 0.02 0.30 0.28 0.28 4.000 1120 526 859 1066 16.8 528.255 20.07 -0.003 1.4 0.066 0.060 0.116 1.13 0.02-0.01 0.01 0.44 0.48 0.19 5.000 2422 715 1869 1580 29.6 199.360 8.25 -0.002 1.3 0.148 0.135 0.259 1.13 0.00-0.01 0.01 0.45 0.50 0.18 6.000 2451 475 1997 1542 34.4 158.941 6.08 -0.004 1.2 0.180 0.163 0.382 1.66-0.02 0.00 0.01 0.53 0.54 0.20 7.000 3100 498 2156 2681 33.9 189.013 6.95 0.007 1.2 0.165 0.138 0.291 1.44-0.01-0.04 0.00 0.60 0.59 0.17 8.000 1796 336 1425 1698 20.9 451.651 15.63 -0.004 1.7 0.094 0.083 0.201 1.59-0.01 0.01 0.00 0.47 0.62 0.16 9.000 1250 166 898 1233 13.2 1520.287 32.05 -0.016 5.2 0.082 0.062 0.184 1.27-0.05 0.01-0.02 0.41 0.50 0.16 10.000 Frame# # Pairs Uniq Merg %<2s <#Sig> dI/I dI/s Rsym R+ Ranom Canom ErrX ErrY ErrZ RmsX RmsY RmsZ 1.830 3225 273 2314 3016 25.2 586.506 17.35 0.012 2.2 0.115 0.118 0.242 1.22-0.02-0.01 0.00 0.46 0.60 0.18 41.593 2599 196 1866 2405 22.8 577.298 17.35 0.011 2.0 0.100 0.088 0.236 1.13-0.01-0.01 0.02 0.48 0.56 0.19 81.357 566 35 566 540 26.7 620.624 18.60 0.062 1.8 0.142 0.061 0.195 0.69-0.04 0.02-0.02 0.51 0.71 0.22 121.120 570 29 570 509 30.4 557.544 17.70 0.039 1.4 0.117 0.055 0.108 0.78-0.02-0.04-0.05 0.47 0.51 0.24 160.884 600 118 600 469 28.8 518.580 17.90 -0.031 2.1 0.092 0.053 0.060 0.97 0.04 0.04-0.01 0.61 0.79 0.19 200.647 582 269 570 467 24.2 742.389 20.80 0.010 1.3 0.059 0.062 0.115 1.38 0.01-0.03 0.01 0.53 0.56 0.18 240.411 536 307 536 522 22.2 534.069 17.81 0.000 1.7 0.085 0.075 0.167 1.13 0.03 0.00 0.01 0.44 0.48 0.17 280.174 596 328 596 573 27.9 615.090 19.03 0.005 1.6 0.080 0.052 0.156 1.12-0.04 0.05-0.02 0.48 0.49 0.18 319.938 588 278 588 550 25.7 640.141 19.42 -0.009 2.2 0.086 0.057 0.197 0.96-0.02-0.02 0.00 0.58 0.50 0.18 359.701 589 212 589 513 24.6 700.095 20.20 0.007 3.7 0.120 0.080 0.273 1.41 0.01 0.00-0.02 0.45 0.43 0.17 399.465 591 117 591 440 23.7 545.893 17.47 0.041 1.6 0.114 0.178 0.353 0.82 0.02 0.00 0.00 0.45 0.44 0.17 439.228 583 54 577 365 28.3 472.167 16.21 -0.082 49.0 0.175 0.306 0.079 0.74-0.02-0.03 0.01 0.51 0.48 0.17 478.992 570 61 511 364 29.3 461.357 16.20 -0.016 2.5 0.081 0.034 0.072 0.64-0.01 0.00 0.01 0.51 0.50 0.18 518.755 603 73 585 372 27.9 516.414 17.58 0.012 1.3 0.063 0.043 0.073 1.26-0.02-0.04 0.00 0.45 0.55 0.17 558.519 581 160 581 423 26.0 889.821 23.27 -0.004 2.2 0.082 0.050 0.109 1.10-0.05-0.02-0.01 0.47 0.46 0.17 598.282 583 251 583 416 24.0 500.127 16.99 -0.019 1.7 0.102 0.073 0.111 0.87-0.01 0.01 0.01 0.55 0.53 0.17 638.046 599 266 599 395 23.5 564.294 18.40 -0.037 2.4 0.114 0.082 0.179 1.14-0.05-0.02 0.01 0.49 0.52 0.18 677.809 578 224 578 358 24.6 540.437 18.39 -0.008 2.9 0.095 0.058 0.183 1.71-0.03 0.05 0.01 0.49 0.48 0.17 717.573 583 218 583 340 25.6 686.447 20.56 -0.017 2.3 0.074 0.066 0.109 1.05-0.03-0.03 0.01 0.47 0.46 0.17 757.336 594 256 594 326 28.5 642.618 20.44 -0.081 52.9 0.164 0.073 0.331 1.59-0.02-0.01 0.00 0.48 0.60 0.17 797.100 Rot.Ang # Pairs Uniq Merg %<2s <#Sig> dI/I dI/s Rsym R+ Ranom Canom ErrX ErrY ErrZ RmsX RmsY RmsZ 0.000 0 0 0 0 0.0 0.000 0.00 0.000 0.0 0.000 0.000 0.000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10.000 0 0 0 0 0.0 0.000 0.00 0.000 0.0 0.000 0.000 0.000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20.000 1978 151 1407 1810 22.3 601.839 17.82 0.009 2.0 0.101 0.092 0.217 1.04-0.01 0.01 0.02 0.48 0.54 0.20 30.000 2264 194 1719 2103 23.2 603.487 17.56 0.016 2.4 0.115 0.125 0.270 1.31-0.01-0.02 0.01 0.47 0.60 0.18 40.000 473 40 452 439 32.3 525.652 15.94 0.002 1.9 0.121 0.115 0.407 1.34 0.00 0.08 0.00 0.47 0.69 0.18 50.000 0 0 0 0 0.0 0.000 0.00 0.000 0.0 0.000 0.000 0.000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60.000 0 0 0 0 0.0 0.000 0.00 0.000 0.0 0.000 0.000 0.000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70.000 0 0 0 0 0.0 0.000 0.00 0.000 0.0 0.000 0.000 0.000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80.000 0 0 0 0 0.0 0.000 0.00 0.000 0.0 0.000 0.000 0.000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90.000 0 0 0 0 0.0 0.000 0.00 0.000 0.0 0.000 0.000 0.000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 0 0 0 0 0.0 0.000 0.00 0.000 0.0 0.000 0.000 0.000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 110.000 0 0 0 0 0.0 0.000 0.00 0.000 0.0 0.000 0.000 0.000 0.00 0.00 0.00 0.00 0.00 0.00 0.00 120.000 457 199 457 246 28.9 644.034 20.35 -0.106 68.8 0.184 0.076 0.372 1.62-0.02 0.00 0.00 0.46 0.49 0.17 130.000 495 191 495 285 27.1 644.716 20.08 -0.003 2.3 0.079 0.062 0.128 1.29-0.03-0.04 0.02 0.50 0.62 0.18 140.000 484 182 484 293 25.6 669.556 20.65 -0.020 3.6 0.096 0.067 0.165 1.28-0.02 0.03 0.00 0.47 0.45 0.16 150.000 500 201 500 311 23.6 510.347 17.50 -0.039 1.8 0.114 0.082 0.206 1.51-0.02 0.00 0.01 0.48 0.55 0.19 160.000 493 218 493 331 22.9 549.044 17.94 -0.013 2.6 0.090 0.062 0.129 1.04-0.07-0.02 0.02 0.52 0.48 0.17 170.000 494 220 494 359 23.3 516.910 17.50 -0.022 1.7 0.106 0.079 0.117 0.87 0.00 0.02 0.01 0.53 0.51 0.17 180.000 477 140 477 355 25.8 967.064 24.23 0.005 2.2 0.062 0.029 0.087 1.09-0.06-0.02-0.01 0.49 0.47 0.17 190.000 503 76 502 317 25.6 520.303 17.52 -0.020 1.6 0.099 0.086 0.120 1.19-0.01-0.04 0.00 0.45 0.48 0.16 200.000 489 53 449 310 32.3 492.912 17.05 0.003 2.1 0.079 0.049 0.061 0.84-0.05-0.03 0.02 0.48 0.57 0.18 210.000 492 43 470 307 26.8 491.316 16.63 -0.108 58.7 0.194 0.346 0.076 0.65 0.04 0.01 0.00 0.51 0.49 0.18 220.000 494 51 494 314 27.9 420.202 15.11 0.008 1.5 0.071 0.040 0.081 0.96-0.03-0.03 0.01 0.50 0.48 0.17 230.000 487 106 487 371 23.8 577.112 18.06 0.051 1.5 0.118 0.190 0.380 0.81 0.03 0.01 0.00 0.45 0.43 0.17 240.000 487 171 487 423 23.8 705.830 20.24 0.000 4.1 0.125 0.089 0.263 1.41 0.01 0.00-0.02 0.46 0.44 0.17 250.000 485 205 485 447 26.2 687.115 20.20 0.004 1.7 0.084 0.046 0.188 1.24 0.00-0.04 0.01 0.55 0.50 0.17 260.000 499 276 499 481 26.7 613.841 18.81 -0.002 1.9 0.078 0.056 0.154 0.94-0.04 0.03-0.01 0.51 0.49 0.18 270.000 452 237 452 432 24.3 573.959 18.75 -0.014 2.2 0.095 0.062 0.190 1.13-0.03 0.05-0.02 0.46 0.49 0.18 280.000 506 312 506 488 22.1 564.672 18.20 0.012 1.3 0.073 0.067 0.126 0.96 0.02-0.02 0.01 0.46 0.52 0.17 290.000 475 197 474 365 26.5 755.012 20.89 0.016 1.2 0.058 0.068 0.142 1.83 0.03-0.03 0.01 0.54 0.51 0.18 300.000 516 113 516 401 28.7 529.021 18.28 -0.024 2.2 0.082 0.053 0.061 0.97 0.04 0.06-0.01 0.60 0.79 0.19 310.000 458 11 458 394 31.4 491.231 16.22 0.039 1.4 0.147 0.014 0.140 1.21 0.00-0.02-0.03 0.50 0.55 0.19 320.000 485 40 485 457 27.4 696.869 20.07 0.045 1.7 0.125 0.055 0.082 0.75-0.04-0.03-0.06 0.51 0.66 0.28 330.000 469 28 469 455 25.2 474.657 15.65 0.033 2.0 0.127 0.060 0.337 0.70 0.01 0.00-0.01 0.47 0.62 0.19 340.000 460 34 460 443 24.8 509.960 16.12 0.017 1.7 0.096 0.071 0.232 1.71-0.04-0.07 0.00 0.47 0.69 0.18 350.000 444 36 444 426 27.3 586.040 17.90 0.011 1.5 0.108 0.066 0.140 0.68-0.06-0.03 0.01 0.44 0.50 0.17 360.000 Hours # Pairs Uniq Merg %<2s <#Sig> dI/I dI/s Rsym R+ Ranom Canom ErrX ErrY ErrZ RmsX RmsY RmsZ 0.010 909 144 847 811 21.0 604.011 18.26 0.014 2.5 0.101 0.088 0.177 1.21 0.01 0.00 0.01 0.50 0.60 0.18 0.320 798 32 760 751 27.1 619.390 18.19 -0.002 2.0 0.092 0.116 0.158 1.08-0.02 0.00 0.01 0.48 0.66 0.19 0.630 846 15 794 800 24.8 593.633 17.59 -0.011 2.2 0.128 0.118 0.656 1.38 0.00 0.00 0.01 0.48 0.55 0.19 0.940 915 89 808 882 21.6 691.077 18.43 0.043 2.2 0.116 0.115 0.410 1.09-0.01-0.01 0.02 0.46 0.57 0.18 1.250 854 88 810 784 24.6 492.811 15.33 0.016 1.8 0.112 0.120 0.344 1.44-0.02 0.02 0.01 0.43 0.55 0.19 1.560 736 44 730 652 26.4 526.061 16.63 -0.015 2.0 0.099 0.076 0.139 0.84-262.715 29.32 0.139 6.4 0.218 0.178 0.453 1.06-0.09 0.03 0.01 0.42 0.57 0.21 7.000 56 19 46 56 10.7 2224.389 33.93 0.178 7.6 0.218 0.182 0.481 0.99 0.03 0.05-0.01 0.27 0.63 0.12 8.000 38 10 35 35 26.3 2530.584 34.19 0.069 8.5 0.282 0.223 0.392 0.78-0.20 0.39 0.04 0.79 1.02 0.14 9.000 27 9 24 27 22.2 2560.367 34.85 0.219 9.5 0.272 0.246 0.525 1.08-0.10 0.49 0.04 0.49 1.12 0.17 10.000 17 1 15 17 5.9 3014.910 36.45 0.284 10.5 0.287 0.206 0.461 1.13-0.08-0.29-0.03 0.33 1.16 0.22 11.000 20 7 18 20 30.0 1688.246 32.53 0.217 11.4 0.347 0.353 0.645 1.69-0.40 0.10-0.02 0.80 1.70 0.20 12.000 20 11 16 20 5.0 4904.328 37.94 0.291 12.5 0.330 0.439 0.562 0.82-0.06-0.01 0.04 0.21 0.27 0.20 13.000 9 1 9 9 22.2 7729.829 38.19 0.272 13.4 0.357 0.475 0.078 0.15-0.43 0.48 0.04 0.60 1.70 0.13 14.000 6 1 6 6 16.7 1291.682 28.96 -0.186 14.3 0.491 0.000 1.350 0.00-0.05 0.11-0.04 0.21 0.23 0.07 15.000 9 2 9 9 22.2 3079.062 35.31 0.292 15.5 0.436 0.433 0.443 1.78 0.05 0.11-0.02 0.21 0.40 0.12 16.000 3 0 3 3 0.0 2185.232 33.85 -0.147 16.3 0.483 0.000 0.000 0.00-0.25 0.10-0.10 0.35 0.66 0.13 17.000 6 1 6 6 0.0 4326.315 36.01 -0.383 17.4 0.480 0.309 0.465 1.18-0.27-0.12-0.27 0.45 0.38 0.58 18.000 4 2 4 4 50.0 2437.108 34.04 0.427 18.5 0.543 0.000 1.047 3.72-0.35 1.25 0.08 0.96 1.80 0.16 19.000 16 0 16 2 6.2 4488.114 35.01 0.402 19.8 0.500 0.000 0.000 0.00 0.30 0.00-0.03 0.94 0.63 0.13 20.000 3 0 3 3 33.3 85.367 6.20 -3.336 20.7 3.099 0.000 0.000 0.00-1.71 1.46 0.10 1.74 1.46 0.24 21.000 3 0 3 3 0.0 418.902 16.36 -1.318 21.6 1.318 0.000 0.000 0.00-0.39 1.80-0.06 0.43 2.67 0.14 22.000 1 0 1 1 0.0 319.065 14.46 -1.580 22.8 1.580 0.000 0.000 0.00-0.50 1.14-0.03 0.50 1.14 0.03 23.000 2 0 2 2 50.0 110.769 8.06 -2.884 23.3 2.884 0.000 0.000 0.00 0.72-0.03 0.13 0.89 0.85 0.14 24.000 82 12 82 81 19.5 644.705 26.24 -3.677529.4 3.724 2.54012.706 0.95-0.27 0.93 0.02 0.92 1.72 0.21 25.000 Overall # Pairs Uniq Merg %<2s <#Sig> dI/I dI/s Rsym R+ Ranom Canom ErrX ErrY ErrZ RmsX RmsY RmsZ 0.000 16316 3725 8075 13363 25.5 591.992 18.30 0.000 4.6 0.104 0.087 0.175 1.09-0.01-0.01 0.00 0.49 0.55 0.18 1.000 Centric # Pairs Uniq Merg %<2s <#Sig> dI/I dI/s Rsym R+ Ranom Canom ErrX ErrY ErrZ RmsX RmsY RmsZ 0.000 1133 194 736 704 42.2 990.433 24.97 0.000 26.3 0.148 0.125 0.309 0.79 0.01 0.02 0.00 0.61 0.72 0.21 1.000 Coverage Statistics ...... Shell ..... Angstrms #Obs Theory %Compl Redund Rsym Pairs %Pairs Rshell #Sigma %<2s to 1.615 968 965 100.00 2.90 0.100 707 73.26 0.100 34.37 11.9 to 1.282 1900 1898 100.00 2.70 0.093 1271 66.97 0.070 22.36 14.8 to 1.120 2783 2800 99.39 2.54 0.093 1733 61.89 0.091 15.35 22.0 to 1.018 3677 3719 98.87 2.42 0.094 2163 58.16 0.108 11.25 23.3 to 0.945 4541 4628 98.12 2.32 0.095 2546 55.01 0.121 9.55 25.2 to 0.889 5389 5510 97.80 2.23 0.097 2880 52.27 0.181 6.78 30.9 to 0.845 6222 6405 97.14 2.16 0.099 3178 49.62 0.230 5.27 33.4 to 0.808 7025 7299 96.25 2.10 0.102 3464 47.46 0.303 4.00 41.2 to 0.777 7760 8212 94.50 2.05 0.103 3689 44.92 0.311 3.34 46.5 to 0.750 8075 9090 88.83 2.02 0.104 3725 40.98 0.367 3.03 49.2 Final unit cell least squares refinement =================== 09/06/98 20:52:54 Performing final unit cell least squares on file sun051._ma Input file contains 6247 reflections Memory will hold 8192 reflections One reflection will be stored in memory per 1 reflections read Performing orientation least squares ( 6247 reflections)... Orientation ("UB") matrix: 0.0438106 -0.0355006 0.0397667 0.0115984 0.0944589 0.0191365 -0.0336745 -0.0135970 0.0292382 A B C Alpha Beta Gamma Vol 18.7466 9.8211 19.9942 89.988 109.131 89.987 3477.87 0.0001 0.0002 0.0002 0.001 0.001 0.001 0.09 Crystal system constraint: 0(Unconstrained) Parameter constraint mask: 0 Eulerian angles: -59.354 37.678 -77.362 Goniometer zeros (deg): 0.0000 0.0001 0.0000 0.0263 Crystal translations (pixels): -0.1684 0.2413 0.2865 Detector corrections: X-Cen Y-Cen Dist Pitch Roll Yaw -1.546 -0.206 -0.009 -0.038 -0.311 0.151 Refinement statistics: StartingRes FinalRes GOF #Cycles Code 1.38259E+03 2.34857E+02 2.51 2 0 New orientation is in sun05m.p4p End final unit cell least squares refinement =============== 09/06/98 20:53:33 2 2.39; 28 0.930 0.473 0.112 0.58 C7 0.96; C3 2.12; N2 2.89; 29 0.024 0.689 0.486 0.58 C21 0.90; C17 1.97; N6 2.72; B1 3.07; C2 3.12; C16 3.16; 30 0.625 0.164 0.702 0.58 C23 0.67; C24 0.81; C22 1.80; N8 1.87; C28 2.01; N7 2.28; C25 3.15; " sun11 in " PLATON-SQUEEZE Page 11 ==================================================================================================================================== 31 0.134 0.019 0.511 0.57 N2 0.71; C3 1.20; N1 1.38; C2 1.86; C1 1.90; B1 2.04; C7 2.48; N4 2.68; N3 3.13; 32 0.618 0.399 0.499 0.57 C42 0.86; C38 1.88; N12 2.63; C37 3.03; B2 3.09; C9 3.18; 33 0.913 0.502 0.107 0.57 C7 1.09; C3 1.94; N2 2.76; C2 2.98; 34 0.173 0.287 0.310 0.57 C40 0.92; C39 2.26; C36 3.01; 35 0.139 0.008 0.543 0.57 N2 0.69; N1 0.78; C3 1.67; C1 1.71; B1 1.97; C2 2.11; Co1 2.52; N4 2.57; N3 2.78; 36 0.789 0.528 0.048 0.56 void N2 2.76; N4 2.84; C10 2.85; C3 2.90; N1 3.16; B1 3.20; 37 0.352 0.498 0.549 0.56 C42 1.21; C38 2.13; C37 2.63; C26 3.15; 38 0.900 0.663 0.690 0.56 C40 1.31; C39 2.08; C41 2.63; 39 0.243 1.000 0.862 0.56 C36 0.68; N11 0.70; C39 1.83; N12 1.83; C37 1.87; C38 2.28; Co2 2.50; C40 2.78; C41 3.01; 40 0.328 0.553 0.248 0.56 Co2 1.31; N9 1.36; N7 1.77; N10 1.96; N8 2.25; B2 2.38; C29 2.57; N11 2.62; N12 2.89; 41 0.288 0.772 0.767 0.56 N7 0.68; C22 0.95; N8 1.84; C25 1.98; C23 2.08; C24 2.41; Co2 2.42; C27 2.84; B2 3.08; 42 0.164 0.392 0.333 0.56 C40 0.82; C39 0.89; C36 1.98; C41 2.21; N11 2.70; C37 3.16; 43 0.350 0.431 0.857 0.55 void C23 2.96; 44 0.688 0.207 0.435 0.55 C8 0.91; C9 1.17; N3 1.87; C11 1.94; C10 2.09; N4 2.37; C13 2.39; C12 3.01; C26 3.02; 45 0.306 0.521 0.324 0.55 N11 1.00; N12 1.33; Co2 1.64; B2 1.83; N9 1.90; N10 2.09; C36 2.30; N7 2.36; N8 2.40; 46 0.045 0.313 0.987 0.55 C2 1.06; C3 1.95; C1 2.32; C7 2.66; C21 2.74; C17 2.76; N2 3.07; 47 0.327 0.221 0.384 0.55 void C34 3.20; 48 0.437 0.520 0.480 0.54 C42 1.47; C38 2.46; B2 2.83; N12 2.87; 49 0.647 0.417 0.638 0.54 B2 0.67; N12 0.96; N8 1.64; N11 1.95; N10 1.95; C38 2.16; N7 2.41; N9 2.62; C24 2.79; 50 0.430 0.490 0.498 0.54 C42 1.30; C38 2.44; N12 3.07; 51 0.297 0.833 0.968 0.53 C38 1.97; C9 2.07; C10 2.11; C14 2.26; C42 2.39; C37 2.44; N12 2.45; C36 3.08; N11 3.10; 52 0.696 0.937 0.499 0.53 C12 2.59; C8 2.85; C9 2.97; 53 0.203 0.925 0.671 0.53 Co1 0.51; Co2 2.05; N5 2.13; N3 2.21; N1 2.56; N6 3.10; C15 3.12; N7 3.17; N4 3.19; 54 0.907 0.745 0.346 0.53 C5 0.11; C4 1.53; C6 2.41; C1 2.49; 55 0.578 0.872 0.637 0.53 void 56 0.086 0.634 0.497 0.53 C21 1.14; C17 2.04; N6 2.57; C41 2.84; B1 2.87; 57 0.280 0.044 0.828 0.53 N11 0.91; C36 1.77; N12 1.77; Co2 1.88; N9 2.19; C38 2.63; C37 2.67; B2 2.67; N10 2.68; 58 0.610 0.736 0.487 0.52 void C33 2.95; 59 0.178 0.007 0.590 0.52 N1 0.80; Co1 1.48; N2 1.79; C1 1.98; N3 2.14; B1 2.50; N4 2.56; N5 2.70; C4 2.84; 60 0.499 0.923 0.109 0.52 C35 1.10; C31 1.91; N10 2.73; C30 2.95; B2 3.20; 61 0.717 0.160 0.221 0.52 N7 0.76; Co2 1.67; N8 1.81; C22 1.82; N11 2.29; B2 2.63; C25 2.70; N12 2.70; C24 2.80; 62 0.901 0.897 0.498 0.52 C2 0.62; C3 0.89; C1 1.47; N2 1.67; N1 1.92; C7 2.27; C4 2.89; B1 3.15; 63 0.696 0.185 0.940 0.51 C9 1.95; C26 2.20; C8 2.20; C10 2.43; N3 2.74; C42 2.79; N4 2.83; C13 2.97; C11 3.08; 64 0.766 0.521 0.984 0.51 N3 2.28; N4 2.36; N1 2.45; N2 2.58; C8 2.60; C10 2.73; C9 2.88; B1 3.01; C1 3.02; 65 0.190 0.087 0.373 0.51 void C40 3.07; 66 0.156 0.495 0.123 0.51 N1 1.03; Co1 1.15; C1 2.07; N2 2.15; N5 2.24; N3 2.67; C4 2.72; B1 2.84; N6 2.91; 67 0.438 0.305 0.856 0.51 void C30 2.77; C31 3.17; 68 0.266 0.065 0.784 0.51 Co2 1.41; N11 1.66; N9 1.95; C36 2.45; N12 2.66; C29 2.84; C39 2.90; N10 2.91; C34 2.99; 69 0.367 0.260 0.877 0.51 void 70 0.727 0.921 0.466 0.50 void C8 2.79; N3 2.83; C12 2.83; N1 3.05; 71 0.367 0.069 0.760 0.50 N9 0.43; C29 1.01; N10 1.35; C30 1.84; C31 1.96; C32 2.31; Co2 2.45; B2 2.69; C34 3.03; 72 0.955 0.918 0.594 0.50 C7 0.99; C3 1.73; C2 2.31; N2 3.02; 73 0.344 0.092 0.779 0.50 N9 0.67; C29 1.34; N10 1.63; Co2 2.26; C30 2.26; C32 2.35; C31 2.36; N11 2.66; C34 2.68; 74 0.680 0.754 0.089 0.50 void C37 3.17; Unique Density Minima in Enhanced Difference Map (CutOff level = -0.50 eA-3) ================================================================================ x y z (e/A^3) Shortest Contacts within 3.2 Angstrom (Excl. H) ================================================================================ 1 0.812 0.562 0.844 -1.07 Co1 1.42; N1 1.81; C4 2.30; C1 2.32; Co2 2.68; C5 3.01; N3 3.08; N5 3.13; N2 3.14; 2 0.267 0.483 0.234 -0.95 Co2 0.71; N9 1.86; Co1 2.33; N11 2.40; N7 2.76; C29 2.76; C32 3.00; N10 3.01; 3 0.195 0.994 0.673 -0.83 Co1 0.72; Co2 2.11; N1 2.19; N5 2.55; N3 2.69; C1 3.04; C4 3.20; 4 0.741 0.939 0.271 -0.76 Co2 1.24; N9 2.00; Co1 2.44; N11 2.64; C29 2.65; C32 2.65; C34 2.82; 5 0.172 0.191 0.108 -0.70 C6 0.55; C4 1.16; C5 2.12; C1 2.40; 6 0.071 0.820 0.980 -0.69 C21 1.17; C17 2.08; N6 2.48; B1 2.56; C41 3.15; 7 0.265 1.000 0.768 -0.69 Co2 0.57; N11 1.66; N9 1.95; N7 2.52; N12 2.66; C36 2.71; Co1 2.77; N10 2.86; B2 3.04; " sun11 in " PLATON-SQUEEZE Page 12 ==================================================================================================================================== 8 0.211 0.559 0.123 -0.66 Co1 0.79; N3 1.40; N1 1.96; N4 2.35; N5 2.41; C8 2.54; N2 2.69; B1 2.76; Co2 2.78; 9 1.000 0.012 0.439 -0.65 C7 1.13; C3 1.89; C3 2.69; C2 2.73; N2 2.74; N2 2.89; C2 3.05; N1 3.13; 10 0.060 0.925 0.421 -0.64 C7 1.01; C3 1.93; N2 2.40; B1 2.55; 11 0.164 0.757 0.969 -0.62 C14 1.70; N4 1.82; C10 1.84; B1 1.91; N6 2.81; C9 3.13; N3 3.15; 12 0.483 0.018 0.112 -0.62 C35 1.04; C31 2.24; N10 2.83; B2 2.96; C42 3.07; 13 0.952 0.207 0.266 -0.62 C18 0.73; C20 1.35; C19 1.53; C15 1.53; C16 2.28; N5 2.75; 14 0.158 0.737 0.158 -0.60 N5 1.26; C15 1.72; N6 1.94; C25 2.31; Co1 2.37; C16 2.46; C17 2.55; C18 2.70; C27 2.71; 15 0.047 0.892 0.939 -0.59 C21 1.75; C41 2.34; C17 3.12; 16 0.111 0.716 0.433 -0.59 C14 2.42; B1 2.46; C21 2.64; C41 2.98; N4 3.00; C10 3.06; N6 3.17; 17 0.525 0.090 0.876 -0.59 C35 0.90; C31 1.98; C30 2.87; N10 3.05; C13 3.11; C42 3.15; 18 0.111 0.782 0.940 -0.59 B1 2.35; C14 2.44; C21 2.55; N4 2.91; C10 3.03; C41 3.03; N6 3.04; C17 3.18; 19 0.890 0.948 0.092 -0.58 C41 0.39; C39 1.62; C40 2.37; C36 2.69; 20 0.782 0.642 0.279 -0.58 C34 1.88; C6 2.91; C27 2.92; C4 2.95; C5 3.03; 21 0.734 0.081 0.267 -0.57 Co2 0.67; N7 1.74; Co1 2.17; N9 2.43; N11 2.49; C22 2.73; N8 2.83; C25 3.15; N3 3.16; 22 0.382 0.450 0.453 -0.56 C42 1.46; C38 1.52; N12 2.05; C37 2.60; B2 2.63; N11 3.14; N10 3.18; 23 0.313 0.225 0.235 -0.56 C34 0.37; C32 1.35; C29 2.17; C33 2.34; N9 2.93; C30 3.12; 24 0.502 0.829 0.379 -0.56 C28 1.28; C24 2.59; C12 3.12; C33 3.16; 25 0.999 0.613 0.439 -0.56 C21 1.80; C5 3.14; C41 3.15; 26 0.743 0.674 0.251 -0.56 void C32 2.61; C34 1.10; 27 0.634 0.412 0.453 -0.55 C42 1.20; C38 2.33; C26 3.09; C37 3.10; C9 3.18; C35 3.19; 28 0.874 0.729 0.109 -0.55 C40 1.79; C2 2.85; C39 2.89; C41 3.06; C3 3.19; 29 0.070 0.051 0.375 -0.55 C7 1.24; C3 2.21; C2 2.97; C19 3.19; 30 0.876 0.540 0.579 -0.55 C41 0.40; C39 1.63; C36 2.48; C40 2.51; C37 2.91; 31 0.094 0.775 0.986 -0.55 C21 1.73; B1 1.85; N6 2.06; C17 2.10; N4 2.76; N2 3.18; 32 0.164 0.173 0.826 -0.55 C40 0.35; C39 1.64; C36 2.55; C41 2.77; 33 0.078 0.671 0.437 -0.54 C21 2.00; C41 2.62; B1 2.95; C17 3.01; 34 0.040 0.368 0.545 -0.54 C21 2.01; C6 2.70; C5 2.87; C2 3.03; C4 3.08; 35 0.102 0.749 0.623 -0.54 N6 1.12; N5 1.16; C17 1.27; C15 1.30; C16 1.37; B1 2.65; C21 2.71; C18 2.77; Co1 3.10; 36 0.984 0.469 0.686 -0.54 C19 1.71; C41 2.73; C18 2.87; 37 0.695 0.526 0.375 -0.54 C26 1.87; C33 2.74; C25 3.20; 38 0.174 0.809 0.155 -0.54 C25 1.76; C27 2.08; N5 2.13; C26 2.32; C15 2.34; N6 2.38; C16 2.68; C17 2.70; Co1 3.15; 39 0.140 0.859 0.140 -0.54 C16 2.13; C17 2.17; C27 2.30; C15 2.30; N6 2.35; N5 2.44; C25 2.49; C26 2.77; C21 3.09; 40 0.132 0.912 0.187 -0.54 C27 1.71; C16 2.40; C15 2.59; C25 2.66; C17 2.99; C20 3.17; 41 0.218 0.124 0.673 -0.54 C4 2.19; Co1 2.27; N1 2.60; Co2 2.63; C32 2.69; C34 2.71; C1 2.74; C5 2.99; 42 0.180 0.626 0.393 -0.54 C14 1.94; C36 2.08; C39 2.30; C41 2.31; N11 2.60; C37 2.66; C10 3.08; 43 0.703 0.802 0.233 -0.54 C34 1.28; C32 1.90; C29 2.05; N9 2.18; Co2 2.92; C30 3.15; 44 0.328 0.101 0.187 -0.53 C34 1.88; C33 1.91; C32 2.30; C26 2.94; 45 0.804 0.161 0.528 -0.53 C10 1.06; N4 1.17; C14 1.54; B1 1.83; C9 2.33; N3 2.43; N2 2.71; C8 2.88; N6 3.18; 46 0.953 0.131 0.312 -0.53 C15 1.36; C19 1.37; C18 1.45; N5 2.03; C16 2.27; C20 2.68; N6 2.95; C17 3.08; C7 3.18; 47 0.656 0.498 0.377 -0.53 C26 2.13; C42 2.73; C33 2.77; C35 3.04; 48 1.000 0.667 0.514 -0.52 C21 0.88; C17 1.80; C16 2.68; N6 2.89; C2 2.93; 49 0.227 0.918 0.921 -0.52 C36 1.43; C37 1.55; N11 2.03; C38 2.15; C14 2.30; N12 2.37; C39 2.38; C41 2.68; C10 3.04; 50 0.953 0.924 0.109 -0.52 C41 1.59; C16 2.56; C39 2.65; C40 2.96; C21 2.98; C17 3.04; 51 0.141 0.558 0.048 -0.52 N2 0.76; B1 1.24; N1 1.29; N4 1.95; N6 2.09; C3 2.11; Co1 2.30; N3 2.33; N5 2.39; 52 0.476 0.855 0.356 -0.52 C28 1.00; C24 2.09; C23 2.91; N8 3.18; 53 0.281 0.800 0.154 -0.52 C26 1.18; C25 1.34; C22 2.00; N3 2.65; C8 2.71; N7 2.76; C27 2.84; C23 3.00; C13 3.02; 54 0.125 0.755 0.469 -0.52 B1 1.60; N4 2.20; C14 2.38; N6 2.40; C10 2.57; C21 2.59; C17 2.82; N2 2.94; 55 0.296 0.255 0.689 -0.52 C34 0.94; C32 0.99; C33 1.96; C29 2.35; N9 3.11; 56 0.039 0.735 0.972 -0.51 C21 1.76; C17 2.26; B1 2.35; N6 2.46; C2 3.00; C7 3.14; N2 3.17; 57 0.689 0.928 0.281 -0.51 N9 1.20; C29 1.59; Co2 1.78; C32 1.89; N10 2.56; C34 2.61; C30 2.93; Co1 3.13; N11 3.17; 58 0.445 0.220 0.253 -0.51 C30 1.64; C29 2.29; C33 2.46; C32 2.66; C31 2.88; C34 3.15; 59 0.281 0.422 0.717 -0.51 C34 1.75; C27 2.72; C26 2.73; C32 2.91; C33 3.07; C25 3.11; 60 0.178 0.756 0.643 -0.51 N5 1.59; N6 1.97; C25 2.08; C15 2.26; Co1 2.35; N3 2.45; C26 2.66; C17 2.71; N4 2.73; 61 0.899 0.057 0.109 -0.51 C41 1.05; C39 2.04; C36 2.91; C19 3.16; 62 0.813 0.479 0.860 -0.51 Co1 0.48; N1 1.63; N3 2.20; N5 2.27; N2 2.64; Co2 2.68; C1 2.69; N4 2.98; B1 3.03; 63 0.118 0.207 0.439 -0.51 C2 1.80; C3 2.37; C40 2.76; C1 2.78; C7 2.91; " sun11 in " PLATON-SQUEEZE Page 13 ==================================================================================================================================== 64 0.799 0.258 0.374 -0.51 C25 1.95; N3 2.10; N5 2.15; C26 2.18; N6 2.24; N4 2.37; Co1 2.58; B1 2.82; C27 2.89; 65 0.117 0.660 0.908 -0.51 C14 2.28; B1 2.34; C7 2.53; C20 2.84; N4 2.91; N2 2.94; C10 2.95; C3 3.06; 66 0.179 0.879 0.634 -0.51 Co1 0.93; N5 1.40; N3 1.83; N6 2.11; N1 2.31; N4 2.41; B1 2.47; C15 2.63; N2 2.73; 67 0.124 0.618 0.437 -0.50 C41 1.84; C21 2.66; C14 2.78; C39 2.82; C36 3.11; 68 0.383 0.363 0.750 -0.50 C34 2.09; C33 2.27; C32 2.38; C29 2.79; C30 2.91; 69 0.094 0.808 0.889 -0.50 C20 2.50; C41 2.67; C14 2.75; C18 2.99; C21 3.15; 70 0.813 0.446 0.939 -0.50 N1 1.48; N3 1.49; N4 1.57; N2 1.60; B1 1.76; Co1 1.89; N6 2.59; C8 2.65; N5 2.67; 71 0.717 0.875 0.266 -0.50 N9 1.76; C32 1.86; C34 1.95; C29 1.99; Co2 2.01; N11 3.00; N10 3.08; 72 0.666 0.631 0.268 -0.50 C34 1.34; C32 2.12; C33 2.26; C29 2.98; 73 0.875 0.747 0.440 -0.50 C4 1.24; C6 1.34; C1 1.40; C2 1.81; C5 2.18; N1 2.72; C3 3.11; 74 0.071 0.820 0.980 0.00 C21 1.17; C17 2.08; N6 2.48; B1 2.56; C41 3.15; 75 0.094 0.775 0.986 0.00 C21 1.73; B1 1.85; N6 2.06; C17 2.10; N4 2.76; N2 3.18; VOID Volume Ang^3 Electron-Count (e-) Volume per electron Vol/Atom ================================================================================ A 451 64 7.1 57 B 451 63 7.1 57 Total (Positive) Electron Count in Voids/Cell = 127 Total (Fo-Fc)map Electron Count in Unit Cell = 0 VOID-Fo-Fc-Map: Rho(min) = -0.49, Rho(max) = 3.44, RhoCutOff = 0.00 PeaksCloseToAtoms: Rho(min) = -1.07, Rho(max) = 1.06, RhoCutOff = 0.50 :: Fo-scale =0.492782E+00 - SinT/L-Min = 0.20 for Fo/Fc-Scaling :: Cycle = 2, R(F) = 0.11, Nref(Hemi) = 22246, R(F > 4SIGF) = 0.07 Nref = 14314 Unique Density Maxima in Enhanced Difference Map (CutOff level = 0.50 eA-3) ================================================================================ x y z (e/A^3) Shortest Contacts within 3.2 Angstrom (Excl. H) ================================================================================ 1 0.648 0.598 0.096 3.83 void 2 0.249 0.389 0.955 3.77 void 3 0.554 0.759 0.545 3.04 void 4 0.718 0.597 0.093 2.77 void 5 0.624 0.778 0.566 2.43 void 6 0.695 0.664 0.061 2.22 void 7 0.593 0.815 0.576 1.88 void 8 0.188 0.596 0.120 0.99 Co1 0.84; N3 1.54; N5 1.76; N1 2.00; N4 2.18; N6 2.29; B1 2.34; N2 2.48; C8 2.83; 9 0.743 0.024 0.261 0.94 Co2 0.32; Co1 2.16; N9 2.18; N11 2.24; N7 2.37; N10 3.17; 10 0.274 0.511 0.269 0.93 Co2 0.50; N11 1.66; N9 1.82; N7 2.32; N12 2.55; N10 2.67; C36 2.79; B2 2.84; Co1 2.85; 11 0.844 0.826 0.140 0.88 C40 0.40; C39 1.50; C41 2.30; C36 2.46; 12 0.203 0.982 0.642 0.88 Co1 0.54; N1 1.83; N3 2.07; Co2 2.48; N5 2.51; C1 2.85; N2 2.85; N4 2.98; C8 3.11; 13 0.612 0.915 0.606 0.79 void 14 0.797 0.080 0.329 0.77 Co1 0.55; Co2 2.07; N5 2.10; N3 2.20; N1 2.59; N6 3.07; C15 3.08; N7 3.15; N4 3.17; 15 0.999 0.408 0.469 0.75 C21 1.11; C17 2.09; C16 2.68; C41 3.12; C21 3.16; 16 0.024 0.686 0.487 0.71 C21 0.86; C17 1.96; N6 2.73; B1 3.09; C2 3.15; C16 3.15; 17 0.132 0.094 0.922 0.71 C41 0.99; C39 1.61; C40 2.08; C36 2.47; C37 2.86; 18 0.490 0.178 0.475 0.67 void 19 0.345 0.437 0.857 0.67 void C23 2.91; 20 0.742 0.076 0.234 0.66 Co2 0.66; N7 1.79; N11 1.82; N9 2.52; Co1 2.60; N8 2.72; N12 2.73; C22 2.87; C36 2.92; 21 0.694 0.858 0.499 0.65 void C12 3.02; " sun11 in " PLATON-SQUEEZE Page 14 ==================================================================================================================================== 22 0.389 0.888 0.017 0.65 SAINT V6.02A SAINT C:\SAXI\SAINT32\Int.slm /BATCH /NOPROMPT /Q:7 /SCALES:1020 Sorting Reflections File ============================= 12/14/01 11:34:28 theopold / sunita Merging input files: 1 D:\frames\sun14\work\sun141.raw 2 D:\frames\sun14\work\sun142.raw 3 D:\frames\sun14\work\sun143.raw 4 D:\frames\sun14\work\sun144.raw 5 D:\frames\sun14\work\sun145.raw Merging to output file D:\frames\sun14\work\sun14m.raw 322 reflections read from file 1--D:\frames\sun14\work\sun141.raw 333 reflections read from file 2--D:\frames\sun14\work\sun142.raw 323 reflections read from file 3--D:\frames\sun14\work\sun143.raw 330 reflections read from file 4--D:\frames\sun14\work\sun144.raw 3709 reflections read from file 5--D:\frames\sun14\work\sun145.raw 5017 reflections written to D:\frames\sun14\work\sun14m.raw Computing Reflection File Statistics ========== 12/14/01 11:34:29 theopold / sunita Point group sequence #, name: 6, "-3 (Hexagonal)" Number of symmetry operators: 6 1 0 0 0 1 0 -1-1 0 -1 0 0 0-1 0 1 1 0 0 1 0 -1-1 0 1 0 0 0-1 0 1 1 0 -1 0 0 0 0 1 0 0 1 0 0 1 0 0-1 0 0-1 0 0-1 Orientation read from D:\frames\sun14\sun141.p4p: Cell constants computed from input file: 15.849 15.849 9.608 90.000 90.000 120.000 Statistics for reflections in D:\frames\sun14\work\sun14m.raw File is in SAXII area detector ASCII format Det X # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 266 29 154 237 5.6 231.949 7.81 2.35 0.149 -0.011 1.1 0.109 0.288 1.51 -07 02 -06 30 21 16 32.000 529 91 253 519 1.5 301.502 9.59 2.35 0.135 -0.001 1.3 0.097 0.244 1.80 -07 00 -07 28 22 15 64.000 514 97 235 514 1.6 411.859 12.11 2.41 0.130 0.003 1.6 0.104 0.220 1.51 -01 01 -08 23 20 16 96.000 527 90 242 527 0.9 572.946 15.45 2.50 0.129 0.001 2.0 0.104 0.186 1.35 04 01 -08 19 19 16 128.000 525 90 232 525 1.5 779.940 19.63 2.55 0.124 -0.007 2.4 0.100 0.141 1.15 09 00 -09 19 20 17 160.000 502 103 220 501 0.8 1094.375 25.30 2.64 0.130 -0.008 3.1 0.112 0.143 1.00 14 02 -09 21 18 16 192.000 437 80 197 437 0.2 1453.132 32.12 2.72 0.140 -0.002 4.0 0.111 0.173 1.21 18 01 -10 23 18 18 224.000 393 63 187 393 0.0 2031.349 39.94 2.77 0.139 -0.008 5.3 0.112 0.155 1.10 20 02 -10 24 18 19 256.000 335 48 165 335 0.3 3082.822 53.02 2.85 0.141 0.005 6.4 0.116 0.137 0.94 -36 02 -12 39 16 21 288.000 290 39 142 290 0.0 3734.540 61.91 2.86 0.133 0.009 7.4 0.101 0.164 1.53 -34 00 -13 36 19 24 320.000 239 34 111 239 0.0 5287.920 79.28 2.94 0.129 0.009 9.5 0.102 0.146 1.19 -30 00 -15 33 18 24 352.000 175 30 91 175 0.0 6503.749 92.21 3.00 0.129 0.001 10.4 0.109 0.125 0.93 -23 -04 -18 28 21 29 384.000 125 27 65 125 0.0 10378.790 113.14 3.30 0.148 -0.010 13.7 0.134 0.095 0.65 -16 -09 -21 24 22 31 416.000 87 17 53 87 0.0 10281.379 117.12 3.23 0.137 -0.027 12.7 0.116 0.135 0.80 -07 -07 -26 15 25 37 448.000 56 6 36 56 0.0 12893.712 112.27 3.24 0.123 0.059 13.8 0.115 0.128 1.23 03 -02 -42 19 29 52 480.000 17 0 11 17 0.0 9478.499 103.08 3.16 0.139 -0.110 11.2 0.000 0.000 0.00 15 -06 -43 21 32 51 512.000 Det Y # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 203 44 178 195 2.0 1421.135 33.56 2.50 0.146 0.005 3.9 0.117 0.151 1.01 00 -21 -18 27 29 28 32.000 381 92 327 374 0.5 1478.417 32.53 2.55 0.123 0.004 3.4 0.101 0.169 1.49 01 -16 -17 27 24 25 64.000 407 67 342 398 0.5 1488.130 32.96 2.60 0.140 -0.027 3.9 0.127 0.161 1.16 00 -14 -18 27 23 24 96.000 388 53 325 387 0.8 2008.473 40.95 2.67 0.141 -0.013 4.4 0.118 0.175 1.57 -01 -10 -17 27 19 24 128.000 411 53 336 410 1.2 2379.383 46.92 2.72 0.129 -0.035 4.2 0.106 0.147 1.22 -01 -04 -16 26 15 22 160.000 428 46 330 427 0.2 2423.742 47.31 2.80 0.158 -0.046 5.1 0.126 0.163 0.89 -03 00 -14 26 13 20 192.000 401 50 308 401 1.7 3284.777 57.16 2.84 0.120 0.000 4.5 0.096 0.136 1.04 -02 05 -14 26 14 19 224.000 407 68 315 407 0.5 3339.075 59.56 2.87 0.128 -0.014 4.7 0.109 0.107 0.71 -04 08 -12 25 16 17 256.000 363 46 312 362 0.8 2523.931 50.96 2.74 0.124 0.022 4.5 0.096 0.123 0.92 -04 00 -09 26 15 15 288.000 340 51 290 340 1.2 2552.928 52.51 2.69 0.134 0.027 4.6 0.115 0.114 0.67 -06 05 -08 28 15 15 320.000 309 49 269 308 1.3 2115.173 45.82 2.60 0.139 0.065 4.6 0.127 0.124 0.92 -03 08 -05 26 17 14 352.000 267 48 229 264 1.1 2087.854 47.43 2.56 0.142 0.030 4.9 0.127 0.133 0.92 -05 12 -04 27 21 13 384.000 255 57 222 253 1.6 1289.331 36.55 2.47 0.163 0.016 4.5 0.144 0.142 1.01 -03 13 01 25 24 16 416.000 202 49 178 198 1.0 991.430 30.44 2.41 0.132 0.056 3.4 0.121 0.191 1.54 -02 17 02 24 26 18 448.000 176 45 159 174 2.3 1106.009 34.35 2.37 0.148 0.005 4.2 0.132 0.188 1.55 -04 18 02 23 27 23 480.000 79 26 74 79 0.0 919.129 28.80 2.31 0.132 0.077 3.1 0.074 0.182 1.96 -02 20 11 27 30 24 512.000 Det R # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 76 12 52 76 0.0 3318.515 53.53 3.02 0.140 0.005 7.0 0.115 0.068 0.39 -12 06 -13 33 12 17 30.000 236 37 141 236 0.0 2878.352 50.60 2.94 0.137 -0.002 6.2 0.110 0.129 0.82 -06 06 -12 30 11 17 60.000 389 49 223 389 0.0 2887.409 51.60 2.91 0.124 0.010 5.7 0.096 0.144 1.01 -06 05 -12 29 12 17 90.000 499 64 290 499 0.0 2997.701 53.87 2.85 0.136 -0.016 6.0 0.114 0.135 0.93 -02 05 -11 28 14 17 120.000 635 85 367 635 0.5 2798.600 53.04 2.77 0.127 0.016 5.1 0.099 0.125 0.95 -01 03 -11 26 16 18 150.000 712 115 430 711 1.5 2198.369 47.31 2.69 0.148 -0.012 4.5 0.130 0.153 1.25 00 02 -10 24 18 21 180.000 745 140 465 745 0.7 2164.838 46.66 2.58 0.138 -0.005 3.9 0.114 0.143 1.00 -02 -03 -11 24 21 21 210.000 818 170 516 816 1.6 1484.876 35.35 2.49 0.126 0.020 3.0 0.113 0.165 1.39 -01 -03 -10 25 22 21 240.000 541 108 370 537 1.7 1240.375 31.99 2.44 0.141 -0.011 3.0 0.134 0.156 1.12 -02 -03 -10 25 24 22 270.000 366 64 237 333 2.5 897.203 27.19 2.38 0.144 -0.021 3.0 0.129 0.166 0.98 -04 -02 -10 28 28 24 300.000 Quadrnt # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 1.000 1559 307 766 1546 1.5 837.100 23.34 2.45 0.139 0.014 2.8 0.116 0.160 1.14 04 07 -03 22 20 14 2.000 432 64 211 432 0.0 5755.801 87.66 2.98 0.135 0.043 10.0 0.118 0.117 0.84 -33 17 -04 36 22 24 3.000 2134 336 913 2107 1.2 853.785 20.71 2.59 0.130 -0.018 2.4 0.104 0.177 1.26 08 -03 -12 24 19 18 4.000 892 137 249 892 0.1 5724.477 79.80 2.98 0.135 -0.018 8.8 0.113 0.138 1.02 -24 -10 -23 31 19 30 5.000 Region# # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 1.000 759 104 301 759 0.0 2919.656 51.61 2.93 0.128 0.005 5.9 0.102 0.126 0.83 -06 05 -12 30 12 17 2.000 111 11 28 111 0.0 18315.078 127.91 3.77 0.125 0.012 14.4 0.108 0.103 0.81 -22 08 -18 28 12 25 3.000 135 19 90 135 0.0 6946.549 101.31 2.91 0.139 0.061 13.2 0.129 0.101 0.79 -24 25 -05 31 28 32 4.000 288 59 233 288 0.0 2059.238 47.76 2.60 0.143 0.028 5.6 0.127 0.161 1.18 -04 20 06 29 25 20 5.000 814 195 458 803 1.8 597.573 18.35 2.39 0.139 0.018 2.3 0.115 0.163 1.22 01 10 -02 22 22 13 6.000 783 109 439 780 2.4 480.231 13.67 2.47 0.128 -0.006 1.7 0.102 0.184 1.13 00 02 -08 23 18 15 7.000 1147 162 683 1121 1.2 608.647 15.59 2.53 0.126 -0.016 1.9 0.099 0.192 1.54 05 -06 -12 24 20 19 8.000 576 111 289 576 0.3 1879.123 36.85 2.69 0.142 -0.018 4.6 0.107 0.186 1.84 -01 -14 -18 31 21 24 9.000 404 74 136 404 0.0 5685.597 83.31 2.97 0.145 -0.037 10.4 0.124 0.142 0.93 -15 -17 -28 25 22 35 10.000 Frame# # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 1.820 1047 316 612 1042 0.7 2465.426 48.98 2.46 0.115 0.108 3.5 0.097 0.132 0.93 01 00 -01 23 15 08 64.326 630 153 458 628 0.8 2506.256 49.87 2.44 0.104 0.101 3.1 0.079 0.102 0.71 03 03 -05 23 18 13 126.831 181 18 180 179 0.0 2180.627 44.28 2.50 0.116 0.114 3.6 0.044 0.160 2.58 -01 09 -13 25 20 26 189.337 190 7 176 187 0.5 1993.481 41.87 2.69 0.097 0.093 3.2 0.032 0.172 5.93 06 00 -13 25 20 28 251.842 187 1 180 185 0.0 2241.703 44.41 2.78 0.074 0.063 2.7 0.058 0.082 0.00 02 -02 -10 24 19 23 314.348 188 1 186 187 1.6 2294.059 46.30 2.83 0.077 0.068 2.4 0.062 0.246 0.00 01 -06 -14 25 19 25 376.853 194 0 191 192 0.0 1577.692 35.83 2.85 0.068 0.052 2.1 0.000 0.000 0.00 02 -05 -20 24 19 32 439.359 175 0 172 173 0.6 1799.747 40.57 2.89 0.064 0.034 2.1 0.000 0.000 0.00 03 -04 -21 24 18 30 501.864 186 0 164 184 3.8 3004.898 54.85 2.96 0.060 0.050 2.3 0.000 0.000 0.00 10 -09 -20 29 20 27 564.370 182 1 177 182 0.5 3352.881 60.89 2.94 0.071 0.061 2.5 0.088 0.307 1.58 -08 -14 -16 27 23 23 626.875 186 2 183 184 1.1 1933.357 42.58 2.89 0.060 0.028 1.9 0.082 0.352 2.85 -23 -17 -21 33 25 24 689.381 184 8 181 180 1.1 1677.816 36.81 2.85 0.055 -0.008 1.8 0.072 0.197 2.49 -29 -09 -30 37 19 31 751.886 186 6 170 182 0.5 2143.084 44.43 2.81 0.063 -0.051 2.1 0.050 0.241 3.41 -12 06 -27 27 19 31 814.392 186 42 157 182 0.0 1888.543 40.90 2.80 0.091 -0.084 3.0 0.038 0.211 3.52 -08 08 -21 26 20 25 876.897 186 101 175 185 0.5 1458.799 34.43 2.73 0.160 -0.158 4.3 0.055 0.259 3.70 -11 12 -14 27 24 18 939.403 185 108 181 184 1.1 1646.474 38.08 2.68 0.204 -0.204 5.9 0.110 0.213 1.72 -05 11 -10 26 23 16 1001.908 195 56 195 195 0.5 1712.214 41.96 2.65 0.285 -0.285 7.9 0.230 0.149 0.71 -02 10 -07 27 21 14 1064.414 186 11 186 185 5.4 1603.483 42.33 2.61 0.396 -0.396 9.8 0.351 0.050 0.15 03 08 -03 29 21 11 1126.919 192 6 172 191 0.5 1490.215 38.90 2.56 0.497 -0.497 12.7 0.446 0.199 0.58 00 04 -02 26 23 10 1189.425 171 7 170 170 2.9 1362.722 38.72 2.53 0.703 -0.703 16.8 0.686 0.101 0.25 -10 -03 -04 29 24 10 1251.930 Rot.Ang # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 186 5 114 186 2.2 2038.745 49.41 2.53 0.336 -0.131 10.7 0.332 0.194 0.79 -06 -02 -01 26 21 10 10.000 406 73 288 405 0.7 2278.268 47.20 2.43 0.149 0.065 4.7 0.139 0.114 0.64 05 03 -05 25 17 10 20.000 575 166 420 571 0.5 2524.126 49.86 2.44 0.108 0.106 3.4 0.084 0.112 0.78 02 -01 -03 23 17 10 30.000 560 201 449 558 0.7 2449.648 48.29 2.46 0.105 0.098 3.2 0.077 0.138 1.04 -01 03 -03 23 16 11 40.000 202 44 188 200 1.5 2298.592 46.67 2.50 0.112 0.095 3.4 0.072 0.130 1.11 -01 04 -04 24 17 20 50.000 98 8 96 97 0.0 1965.021 41.86 2.53 0.100 0.098 3.4 0.022 0.189 5.29 03 13 -15 26 19 27 60.000 99 3 95 97 0.0 2008.508 41.43 2.68 0.104 0.102 3.3 0.038 0.164 5.19 07 01 -13 24 21 29 70.000 99 2 96 98 1.0 1972.880 41.31 2.76 0.077 0.072 2.7 0.034 0.071 0.00 07 -01 -13 27 18 25 80.000 101 0 98 100 0.0 2245.042 43.53 2.78 0.075 0.071 2.8 0.000 0.000 0.00 01 -05 -09 22 21 26 90.000 99 0 99 99 1.0 2328.986 47.28 2.81 0.069 0.048 2.3 0.000 0.000 0.00 03 -03 -10 25 17 20 100.000 104 1 103 104 1.0 1964.157 40.91 2.83 0.075 0.066 2.4 0.056 0.246 0.00 -02 -09 -16 26 22 26 110.000 101 0 99 98 1.0 2240.195 45.05 2.83 0.076 0.064 2.1 0.000 0.000 0.00 04 -06 -18 24 17 26 120.000 97 0 96 97 0.0 1525.658 35.66 2.87 0.080 0.069 2.3 0.000 0.000 0.00 02 -04 -21 24 19 32 130.000 99 0 98 97 1.0 1495.937 34.15 2.86 0.070 0.051 2.2 0.000 0.000 0.00 -02 -01 -23 25 18 35 140.000 95 0 94 95 0.0 2208.162 48.12 2.92 0.059 0.023 2.1 0.000 0.000 0.00 06 -06 -19 24 17 29 150.000 96 0 90 94 4.2 2553.538 49.88 2.93 0.062 0.042 2.3 0.000 0.000 0.00 12 -06 -19 31 19 27 160.000 104 0 96 104 3.8 3417.482 59.69 2.96 0.055 0.048 2.1 0.000 0.000 0.00 08 -13 -20 26 22 28 170.000 101 1 97 101 0.0 4339.093 71.26 2.99 0.075 0.068 2.7 0.082 0.307 1.58 -01 -15 -19 24 24 25 180.000 100 0 100 99 0.0 1701.252 37.55 2.89 0.073 0.054 2.2 0.000 0.000 0.00 -19 -13 -14 30 23 18 190.000 93 1 91 93 1.1 2437.160 49.55 2.90 0.050 0.021 1.8 0.070 0.137 1.26 -17 -20 -20 31 26 24 200.000 98 1 98 95 2.0 1767.856 39.31 2.88 0.073 0.033 2.2 0.086 0.564 4.09 -29 -14 -25 37 25 27 210.000 101 4 98 101 1.0 1545.811 35.03 2.87 0.060 -0.019 1.9 0.074 0.135 1.65 -30 -09 -31 39 17 33 220.000 98 5 97 95 0.0 1564.799 35.07 2.80 0.051 -0.033 1.5 0.066 0.216 2.73 -23 01 -27 33 18 29 230.000 104 2 99 103 0.0 2254.774 46.77 2.83 0.065 -0.049 2.2 0.049 0.148 2.57 -13 03 -30 27 19 33 240.000 93 6 81 90 1.1 1912.995 40.03 2.80 0.070 -0.064 2.2 0.039 0.281 4.46 -05 08 -23 25 20 26 250.000 102 27 93 99 0.0 2011.519 42.59 2.80 0.086 -0.080 3.2 0.038 0.193 3.35 -09 09 -21 26 20 24 260.000 100 49 97 100 1.0 1526.853 36.57 2.76 0.130 -0.124 3.7 0.033 0.250 4.34 -10 09 -17 26 22 21 270.000 97 54 94 96 0.0 1489.490 34.86 2.72 0.170 -0.168 4.6 0.070 0.250 3.31 -12 12 -13 28 26 17 280.000 97 54 95 97 1.0 1834.800 38.97 2.70 0.186 -0.185 5.6 0.077 0.249 2.93 -06 12 -14 24 23 18 290.000 99 60 99 98 1.0 1458.520 36.11 2.66 0.215 -0.214 5.9 0.139 0.173 1.00 -03 10 -07 27 23 15 300.000 102 40 101 102 0.0 1912.050 45.37 2.68 0.265 -0.265 7.9 0.180 0.185 1.01 -05 11 -10 27 22 14 310.000 102 20 102060 0.127 1.27 -01 -02 -12 25 18 23 0.100 665 114 488 662 0.0 2666.628 50.32 2.59 0.118 0.118 3.9 0.080 0.143 1.10 -01 00 -08 25 17 18 0.140 415 94 358 413 0.5 2982.891 55.06 2.58 0.159 0.159 5.5 0.127 0.107 0.66 00 02 -05 24 17 18 0.180 184 40 171 183 0.0 1823.163 41.83 2.54 0.197 0.197 5.5 0.157 0.124 0.86 01 -01 -05 22 19 15 0.220 88 15 83 88 1.1 1035.395 30.11 2.54 0.233 0.233 5.3 0.171 0.188 1.20 03 02 -05 27 21 18 0.260 31 6 29 31 3.2 441.123 15.61 2.49 0.282 0.282 4.1 0.160 0.307 1.90 07 -05 -04 28 24 17 0.300 15 3 14 14 6.7 308.742 13.42 2.53 0.323 0.305 4.2 0.142 0.394 2.69 -02 09 00 28 19 14 0.340 5 1 5 5 0.0 153.651 8.46 2.41 0.355 0.355 2.8 0.130 0.351 2.44 -11 12 -01 23 31 17 0.380 4 0 4 4 50.0 133.831 9.09 2.63 0.410 0.410 3.5 0.000 0.000 0.00 -17 12 05 26 19 11 0.420 4 0 4 4 25.0 69.836 4.64 2.57 0.441 0.441 1.8 0.000 0.000 0.00 -03 29 -15 16 52 19 0.460 13 3 10 13 23.1 98.486 6.55 2.61 0.500 0.500 3.1 0.140 0.634 4.33 -10 03 -05 27 16 17 0.500 dI/sig # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 1483 200 800 1455 2.5 749.403 21.03 2.54 0.023 0.007 0.5 0.060 0.165 1.70 -01 -02 -12 27 20 20 1.000 961 174 633 953 0.8 1073.265 26.71 2.55 0.055 0.026 1.5 0.059 0.129 0.97 03 -01 -11 24 19 19 2.000 632 114 461 631 0.5 1333.779 30.59 2.62 0.081 0.033 2.5 0.065 0.173 1.48 01 00 -11 23 19 20 3.000 417 93 328 414 0.2 1896.229 39.96 2.69 0.087 0.030 3.5 0.069 0.156 1.30 00 02 -10 26 18 21 4.000 288 58 249 288 0.3 2403.708 47.62 2.71 0.094 0.032 4.5 0.070 0.148 1.30 02 02 -10 24 19 21 5.000 222 57 187 222 0.0 2646.439 49.84 2.77 0.110 0.032 5.5 0.063 0.158 1.20 -01 04 -10 25 17 20 6.000 182 32 152 182 0.0 3125.624 56.55 2.78 0.114 0.050 6.5 0.070 0.172 1.30 -08 05 -08 28 20 22 7.000 122 18 107 122 0.0 3610.924 62.50 2.78 0.119 0.034 7.5 0.077 0.151 1.15 -07 07 -10 28 23 24 8.000 94 12 89 94 0.0 4311.951 67.69 2.88 0.125 0.036 8.4 0.098 0.186 1.65 -08 06 -10 29 19 20 9.000 86 18 77 86 0.0 3601.043 61.54 2.79 0.154 0.022 9.5 0.092 0.154 1.23 -12 04 -10 29 19 20 10.000 65 14 62 65 0.0 6687.992 84.85 2.90 0.124 0.054 10.5 0.083 0.145 1.06 -14 03 -16 30 17 30 11.000 64 6 60 64 0.0 4573.132 68.68 2.87 0.167 0.025 11.4 0.120 0.216 1.97 -08 -01 -10 28 18 18 12.000 47 8 43 47 0.0 6764.352 90.75 2.99 0.137 0.053 12.5 0.108 0.156 1.33 -17 03 -13 29 18 23 13.000 41 8 39 41 0.0 5177.160 79.35 2.87 0.170 0.024 13.5 0.124 0.128 0.81 -13 02 -10 28 20 16 14.000 41 1 36 41 0.0 7152.411 92.83 3.00 0.156 0.047 14.5 0.106 0.042 0.44 -08 11 -06 27 22 15 15.000 27 2 26 27 0.0 10214.431 107.39 2.98 0.144 0.043 15.4 0.073 0.124 0.89 -19 12 -02 30 21 24 16.000 28 5 28 28 0.0 8622.967 91.61 2.93 0.178 0.053 16.3 0.130 0.158 1.06 -17 -01 -08 30 17 14 17.000 38 5 36 38 0.0 6991.499 86.80 2.99 0.201 0.016 17.5 0.153 0.044 0.22 -21 05 -06 33 23 29 18.000 28 3 25 28 0.0 9477.083 98.16 3.02 0.188 -0.016 18.5 0.159 0.202 1.10 -18 04 -13 28 19 18 19.000 12 3 12 12 0.0 5893.674 84.64 3.02 0.230 0.046 19.5 0.169 0.193 1.71 -22 02 00 29 24 37 20.000 14 0 14 14 0.0 8431.808 94.53 2.94 0.218 0.030 20.5 0.000 0.000 0.00 -33 -01 -10 39 17 12 21.000 15 3 15 15 0.0 5986.333 87.52 2.88 0.245 -0.006 21.5 0.244 0.080 0.37 -12 -10 -06 29 21 09 22.000 9 2 9 9 0.0 12967.497 125.53 3.22 0.179 0.085 22.6 0.163 0.086 0.63 -18 02 -12 31 20 16 23.000 5 1 5 5 0.0 11614.620 114.25 3.34 0.208 -0.040 23.7 0.161 0.052 0.31 -37 12 -09 40 17 15 24.000 96 7 64 96 0.0 9236.194 101.26 2.95 0.415 -0.334 40.6 0.376 0.102 0.50 -28 03 -10 36 27 15 25.000 Overall # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 5017 844 1085 4977 1.0 2136.685 45.38 2.65 0.135 0.000 4.3 0.113 0.143 1.04 -02 00 -11 26 20 20 1.000 Centric # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 6 2 4 4 0.0 5232.796 72.47 3.02 0.037 0.000 2.6 0.000 0.071 0.00 -21 -07 -32 31 16 33 1.000 Coverage Statistics ...... Shell ..... Angstrms #Obs Theory %Compl Redund Rsym Pairs %Pairs Rshell #Sigma %<2s to 1.617 113 122 92.62 7.53 0.134 113 92.62 0.134 94.22 0.0 to 1.285 238 246 96.75 6.82 0.135 238 96.75 0.139 47.26 0.1 to 1.123 347 366 94.81 6.33 0.136 342 93.44 0.145 32.80 0.0 to 1.021 461 476 96.85 5.97 0.136 446 93.70 0.126 22.02 0.0 to 0.948 576 594 96.97 5.66 0.135 541 91.08 0.118 19.57 3.1 to 0.892 686 706 97.17 5.42 0.135 623 88.24 0.126 14.74 1.5 to 0.847 805 830 96.99 5.19 0.135 706 85.06 0.138 12.58 0.0 to 0.810 910 916 99.34 5.00 0.135 774 84.50 0.134 9.97 1.9 to 0.779 1032 1047 98.57 4.78 0.135 832 79.47 0.145 7.99 4.2 to 0.752 1085 1163 93.29 4.62 0.135 844 72.57 0.164 7.44 3.5 Averaged "local" cell least squares refinement ================= 12/14/01 11:34:30 Number of local refinements averaged: 28 Averaged orientation ("UB") matrix: -0.0344033 -0.0225539 0.0913574 -0.0530593 -0.0594049 -0.0461705 0.0360398 -0.0354876 0.0192323 Weighted average cell constants: A B C Alpha Beta Gamma Vol 15.8663 15.8663 9.6033 90.000 90.000 120.000 2093.64 0.0011 0.0011 0.0008 0.003 0.003 0.003 0.48 Std deviations of the 28 input local LS results: 0.0113 0.0113 0.0209 0.000 0.000 0.000 6.33 Range of reflections used: Worst res Best res Min 2Theta Max 2Theta 7.9393 0.7594 5.131 55.804 Crystal system constraint: 7(Hexagonal) Parameter constraint mask: 512 Detector corrections: X-Cen Y-Cen Dist Pitch Roll Yaw 7.607 -0.280 -0.006 0.229 0.379 -0.911 Final global unit cell least squares refinement ============ 12/14/01 11:34:30 Performing final unit cell least squares on file D:\frames\sun14\work\sun141._ma Input file contains 3868 reflections Maximum allowed reflections = 1024 One reflection will be stored in memory per 4 reflections read Performing orientation least squares ( 967 reflections)... Orientation ("UB") matrix: -0.0344406 -0.0222553 0.0917930 -0.0532521 -0.0592079 -0.0463280 0.0355713 -0.0358661 0.0195198 A B C Alpha Beta Gamma Vol 15.8801 15.8801 9.5549 90.000 90.000 120.000 2086.74 0.0016 0.0016 0.0010 0.002 0.002 0.002 0.64 Corrected for goodness of fit: 0.0373 0.0373 0.0238 0.043 0.044 0.042 14.90 Range of reflections used: Worst res Best res Min 2Theta Max 2Theta 7.8469 0.7625 5.191 55.558 Crystal system constraint: 7(Hexagonal) Parameter constraint mask: 0 Eulerian angles: -116.780 79.251 29.863 Goniometer zeros (deg): 0.0000 0.3381 0.0000 -0.6293 Crystal translations (pixels): 1.2559 -0.2918 -0.8507 Detector corrections: X-Cen Y-Cen Dist Pitch Roll Yaw 7.584 -2.187 -0.011 0.536 0.677 -0.913 Refinement statistics: StartingRes FinalRes GOF #Cycles Code 5.61010E+06 1.54962E+06 537.87 5 0 New orientation is in D:\frames\sun14\work\sun14m.p4p End final global unit cell least squares refinement ======== 12/14/01 11:34:33 0000 120000 130000 140000 150000 160000 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o 5 7 22 36.75 98.69 27.35 o -13 8 22 137.55 206.21 82.12 o -12 8 22 1.95 44.08 72.98 o -11 8 22 32.28 27.59 71.33 o -10 8 22 143.92 105.51 29.18 o -9 8 22 263.30 336.34 58.42 o -8 8 22 174.82 70.19 58.06 o -7 8 22 259.76 307.31 34.43 o -6 8 22 88.66 53.! . .." sun14.hgl# sun14m._ls$ sun14.raw% sun14.pcf& sun14.p4p' sun14.lst( sun14.eps) sun14.abs* sun14.tex+ sun14.prp, sun14t._ls- sun14.plt. sun14.rtf/ sun14.cif0 sun14.hkl1 sun14.sft2 sun14.ins3 sun14.res4> sun14.fcf00 %!100000%!1100410200 410300 410400 410500 410700 410600 410900 410800 % 200000% 2100413300 413200 413500 413400 413700 413600 413900 413800 % 300000% 3100422300 422200 422500 422400 422700 422600 422900 422800 %#400000%#4100425300 425200 425500 425400 425700 425600 425900 425800 %#500000%#5100424300 424200 42,300 42,000 42!! 0 42!000 42!300 42!200 %# 40000%# 50042!700 42!600 42!900 42!800 420100 420000 420300 420200 %#140000%#1500420400 420500 420:00 420;00 423200 423300 423000 423100 % 240000% 2500423400 423500 423:00 423;00 422200 422300 432000 432100 %!340000%!3500432400 432500 432:00 432;00 435200 435300 435000 435100 %!440000%!4500435400 435500 435:00 435;00 434200 434300 434000 434100 %!-20000%!-10043!" 0 43!300 43!000 43!100 43!600 43!700 43!400 43!500 %! 80000%! 900430200 430300 430000 430100 430600 430700 430500 430400 % 180000% 1900433300 433200 433100 433000 433700 433600 433500 433400 % 280000% 2900432300 432200 442100 442000 442700 442600 442500 442400 %'380000%'3900445300 445200 445100 445000 445700 445600 445500 445400 %'480000%'4900444300 444200 444100 444000 44,100 44,200 44!# 0 44!200 %' 20000%' 30044!700 44!600 44!500 44!400 44!;00 44!:00 440300 440200 %'120000%'1300440700 440600 440200 440300 440<00 440=00 443400 443500 % 220000% 2300443000 443100 443200 443300 443<00 443=00 442400 442500 %!320000%!3300452000 452100 452200 452300 452<00 452=00 455400 455500 %!420000%!4300455000 455100 455200 455300 455<00 455=00 454400 454500 %!520000%!530045,600 45,500 45!$ 0 45!500 45!600 45!700 45!000 45!100 %! 60000%! 70045!<00 45!=00 450400 450500 450600 450700 450000 450100 % 160000% 1700450=00 450<00 453500 453400 453700 453600 453100 453000 % 260000% 2700453=00 453<00 452500 452400 462700 462600 462100 462000 %#360000%#3700462=00 462<00 465500 465400 465700 465600 465100 465000 %#460000%#4700465=00 465<00 464500 464400 464700 464600 46,700 46,400 %# 0%# 10046!700 46!600 46!100 46!000 46!300 46!200 46!=00 46!<00 %#100000%#1100460700 460600 460100 460000 460000 460100 460>00 460?00 % 200000% 2100463400 463500 463200 463300 463000 463100 463>00 463?00 % 300000% 3100472400 472500 472200 472300 472000 472100 472>00 472?00 %!400000%!4100475400 475500 475200 475300 475000 475100 475>00 475?00 %!500000%!5100474400 474500 47,400 47,700 47!& 0 47!700 47!400 47!500 %! 40000%! 50047!000 47!100 47!>00 47!?00 470600 470700 470400 470500 %!140000%!1500470100 470000 470?00 470>00 473700 473600 473500 473400 % 240000% 2500473100 473000 473?00 473>00 472700 472600 482500 482400 %/340000%/3500482100 482000 482?00 482>00 485700 485600 485500 485400 %/440000%/4500485100 485000 485?00 485>00 484700 484600 484500 484400 %/-20000%/-10048!' 0 48!600 48!500 48!400 48!300 48!200 48!100 48!000 %/ 80000%/ 900480700 480600 480500 480400 480300 480200 480>00 480?00 % 180000% 1900483800 483900 483:00 483;00 483<00 483=00 483>00 483?00 % 280000% 2900482800 482900 492:00 492;00 492<00 492=00 492>00 492?00 %!380000%!3900495800 495900 495:00 495;00 495<00 495=00 495>00 495?00 %!480000%!4900494800 494900 494:00 494;00 49,:00 49,900 49!( 0 49!900 %! 20000%! 30049!<00 49!=00 49!>00 49!?00 49!000 49!100 490800 490900 %!120000%!1300490<00 490=00 490?00 490>00 490100 490000 493900 493800 % 220000% 2300493=00 493<00 493?00 493>00 493100 493000 492900 492800 $)320000$)3300502=00 502<00 502?00 502>00 502100 502000 505900 505800 $)420000$)4300505=00 505<00 505?00 505>00 505100 505000 504900 504800 $)520000$)530050,;00 50,800 50!) 0 50!800 50!;00 50!:00 50!=00 50!<00 $) 60000$) 70050!100 50!000 500900 500800 500;00 500:00 500=00 500<00 ' 160000' 1700503800 503900 500000 500100 500200 500300 500400 500500 ' 260000' 2700500800 500900 501000 501100 511200 511300 511400 511500 '!360000'!3700511800 511900 516000 516100 516200 516300 516400 516500 '!460000'!4700516800 516900 517000 517100 517200 517300 51/200 51/100 '! 0'! 10051"200 51"300 51"400 51"500 51"600 51"700 51"800 51"900 '!100000'!1100513200 513300 513400 513500 513700 513600 513900 513800 ' 200000' 2100510300 510200 510500 510400 510700 510600 510900 510800 ' 300000' 3100521300 521200 521500 521400 521700 521600 521900 521800 '#400000'#4100526300 526200 526500 526400 526700 526600 526900 526800 '#500000'#5100527300 527200 52/300 52/000 52"! 0 52"000 52"300 52"200 '# 40000'# 50052"700 52"600 52"900 52"800 523100 523000 523300 523200 '#140000'#1500523400 523500 523:00 523;00 520200 520300 520000 520100 ' 240000' 2500520400 520500 520:00 520;00 521200 521300 531000 531100 '!340000'!3500531400 531500 531:00 531;00 536200 536300 536000 536100 '!440000'!4500536400 536500 536:00 536;00 537200 537300 537000 537100 '!-20000'!-10053"" 0 53"300 53"000 53"100 53"600 53"700 53"400 53"500 '! 80000'! 900533200 533300 533000 533100 533600 533700 533500 533400 ' 180000' 1900530300 530200 530100 530000 530700 530600 530500 530400 ' 280000' 2900531300 531200 -* =:-* =:-*=:  -*=:  -*=: -*=:  -*=:  -*=:-*=:  -*=:  -*=: -*=:  -*=:  -*=:  -*=:-*=:-*=:-*=:-*=:-*=:-*=:-*=:-*=:-*=:-*=:-* =:-* =: -* =:     -* =:     -* =:      -*=:   -*=:   -*=:  -*=:   -*=:   -*=:     -*=:     -*=: -*=: -*=: -*=: -*=: -*=: -*=: -*=: -*=: -*=:-*=: -*=:  -*=:  -*=: -*=:  -*=:-* =:-* =:-* =:-* =:-* =:-*=:-*=:-*=:-*=:-*=:-*=:-*=:-*=:-*=:-*=:-*=:-*-:-*-:-*-:-*-:-*-:-*-:-*=:-*=:-*=:-*=:-*=:-*=:-*=:  -*=:        -*=:        -*=:        -*=:        -*=:        -*=:        -*=:        -*=:        -*=:        -*=:        -*=:        -*=:-*=:-*=:-*=:-*=:-*=:-*=:-*=:-*=:-*=:-*=:-*=:-*=:-*=:-*=:-*=:-*=:-*=:-*=:-*=:-*=:    -*=:        -*=:        -*=:        -*=:        -*=:        -*=:        -*  =:        -*  =:        -*  =:        -*  =:        -*  =:      -*=:-*=:-*=:-*=:-*=:SAINT V6.02A SAINT C:\SAXI\SAINT32\Int.slm /BATCH /NOPROMPT /Q:7 /SCALES:1020 Time decay correction ====================================== 12/14/01 11:34:33 Computing time decay correction from D:\frames\sun14\work\sun14m.raw # H K L Decay Sigma ST/L**2 Correl Status 1 -1 6 2 0.000 1.000 0.051847 0.000 0 2 -2 -4 -1 -0.081 0.000 0.039840 -1.000 0 3 -3 -4 -2 -0.088 0.000 0.059731 -1.000 0 4 -3 -5 -1 -0.084 0.000 0.067600 -1.000 0 5 -2 -6 -2 -0.089 0.000 0.079524 -1.000 0 6 -4 -5 -2 -0.082 0.000 0.091748 -1.000 0 7 -3 -6 -3 -0.083 0.000 0.108044 -1.000 0 8 -2 -8 -3 -0.081 0.000 0.135866 -1.000 0 9 -4 -7 -3 -0.088 0.000 0.147763 -1.000 0 10 -3 -8 -4 -0.087 0.000 0.171396 -1.000 0 11 -5 -7 -4 -0.088 0.000 0.188009 -1.000 0 12 -4 -8 -5 -0.084 0.000 0.216411 -1.000 0 13 -3 -9 -3 -0.087 0.000 0.178929 -1.000 0 14 -2 -10 -4 -0.088 0.000 0.207116 -1.000 0 15 -4 -9 -4 -0.086 0.000 0.219867 -1.000 0 16 -3 -10 -5 -0.090 0.000 0.251201 -1.000 0 Number of reflections read from input file: 5017 TIME DECAY RESULTS: Decay rate vs (ST/L)**2 Decay StdDev Slope StdDev #Points Correl Status -0.0633 0.0000 -0.1232 0.0004 16 -0.3621 0 Applying decay correction from D:\frames\sun14\work\sun14m.raw to D:\frames\sun14\work\sun14t.raw Number of reflections read from input file = 5017 Number of reflections corrected and written = 5017 Average, min, max correction factor: 1.314 1.001 1.800 Computing Reflection File Statistics ========== 12/14/01 11:34:34 theopold / sunita Point group sequence #, name: 6, "-3 (Hexagonal)" Number of symmetry operators: 6 1 0 0 0 1 0 -1-1 0 -1 0 0 0-1 0 1 1 0 0 1 0 -1-1 0 1 0 0 0-1 0 1 1 0 -1 0 0 0 0 1 0 0 1 0 0 1 0 0-1 0 0-1 0 0-1 Orientation read from D:\frames\sun14\sun141.p4p: Cell constants computed from input file: 15.849 15.849 9.608 90.000 90.000 120.000 Statistics for reflections in D:\frames\sun14\work\sun14t.raw File is in SAXII area detector ASCII format Det X # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 266 29 154 237 5.6 316.171 7.63 2.35 0.084 0.001 0.6 0.073 0.134 1.21 -07 02 -06 30 21 16 32.000 529 91 253 519 1.5 407.291 9.47 2.35 0.088 0.002 0.8 0.071 0.124 1.33 -07 00 -07 28 22 15 64.000 514 97 235 514 1.6 549.896 11.97 2.41 0.081 0.000 0.9 0.078 0.105 0.92 -01 01 -08 23 20 16 96.000 527 90 242 527 0.9 745.843 15.21 2.50 0.087 -0.005 1.3 0.080 0.100 0.87 04 01 -08 19 19 16 128.000 525 90 232 525 1.5 1008.675 19.37 2.55 0.090 -0.002 1.6 0.076 0.138 1.38 09 00 -09 19 20 17 160.000 502 103 220 501 0.8 1413.035 25.17 2.64 0.090 -0.004 2.1 0.081 0.110 1.02 14 02 -09 21 18 16 192.000 437 80 197 437 0.2 1859.132 32.00 2.72 0.088 0.007 2.5 0.075 0.100 0.92 18 01 -10 23 18 18 224.000 393 63 187 393 0.0 2545.844 39.64 2.77 0.088 -0.007 3.3 0.081 0.091 0.81 20 02 -10 24 18 19 256.000 335 48 165 335 0.3 3798.892 52.39 2.85 0.088 0.002 3.8 0.081 0.068 0.59 -36 02 -12 39 16 21 288.000 290 39 142 290 0.0 4572.833 61.18 2.86 0.077 -0.001 4.3 0.070 0.068 0.80 -34 00 -13 36 19 24 320.000 239 34 111 239 0.0 6441.619 78.48 2.94 0.084 0.003 5.9 0.079 0.068 0.64 -30 00 -15 33 18 24 352.000 175 30 91 175 0.0 7891.778 90.93 3.00 0.087 -0.001 6.5 0.081 0.079 0.78 -23 -04 -18 28 21 29 384.000 125 27 65 125 0.0 12587.866 111.68 3.30 0.086 -0.010 7.9 0.085 0.050 0.51 -16 -09 -21 24 22 31 416.000 87 17 53 87 0.0 12580.097 116.70 3.23 0.093 -0.019 8.2 0.080 0.084 0.74 -07 -07 -26 15 25 37 448.000 56 6 36 56 0.0 15484.747 111.81 3.24 0.108 0.047 10.0 0.103 0.061 0.59 03 -02 -42 19 29 52 480.000 17 0 11 17 0.0 12614.655 103.06 3.16 0.067 -0.008 5.7 0.000 0.000 0.00 15 -06 -43 21 32 51 512.000 Det Y # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 203 44 178 195 2.0 1792.229 32.05 2.50 0.087 -0.002 2.2 0.071 0.089 0.86 00 -21 -18 27 29 28 32.000 381 92 327 374 0.5 1889.556 31.43 2.55 0.072 0.008 2.0 0.063 0.077 0.99 01 -16 -17 27 24 25 64.000 407 67 342 398 0.5 1917.455 31.96 2.60 0.081 -0.008 2.2 0.075 0.080 0.82 00 -14 -18 27 23 24 96.000 388 53 325 387 0.8 2522.882 39.56 2.67 0.084 -0.008 2.6 0.074 0.077 0.91 -01 -10 -17 27 19 24 128.000 411 53 336 410 1.2 3002.329 45.82 2.72 0.082 -0.011 2.5 0.075 0.053 0.79 -01 -04 -16 26 15 22 160.000 428 46 330 427 0.2 3084.717 46.29 2.80 0.099 -0.015 3.0 0.092 0.099 0.88 -03 00 -14 26 13 20 192.000 401 50 308 401 1.7 4034.984 55.38 2.84 0.086 -0.003 2.9 0.082 0.085 0.76 -02 05 -14 26 14 19 224.000 407 68 315 407 0.5 4104.890 57.53 2.87 0.084 -0.015 3.0 0.081 0.082 0.65 -04 08 -12 25 16 17 256.000 363 46 312 362 0.8 3059.799 48.77 2.74 0.086 0.006 2.9 0.079 0.058 0.48 -04 00 -09 26 15 15 288.000 340 51 290 340 1.2 3113.390 50.72 2.69 0.083 0.022 2.9 0.079 0.080 0.58 -06 05 -08 28 15 15 320.000 309 49 269 308 1.3 2522.814 43.92 2.60 0.089 0.030 2.9 0.084 0.094 0.85 -03 08 -05 26 17 14 352.000 267 48 229 264 1.1 2549.004 45.84 2.56 0.099 0.016 3.3 0.093 0.089 0.75 -05 12 -04 27 21 13 384.000 255 57 222 253 1.6 1589.599 35.60 2.47 0.110 0.000 2.9 0.099 0.090 0.80 -03 13 01 25 24 16 416.000 202 49 178 198 1.0 1207.031 29.18 2.41 0.092 0.020 2.4 0.080 0.117 1.08 -02 17 02 24 26 18 448.000 176 45 159 174 2.3 1394.087 34.10 2.37 0.106 0.010 2.9 0.099 0.126 1.17 -04 18 02 23 27 23 480.000 79 26 74 79 0.0 1090.406 27.49 2.31 0.086 0.011 2.2 0.066 0.105 1.18 -02 20 11 27 30 24 512.000 Det R # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 76 12 52 76 0.0 4153.699 53.20 3.02 0.089 0.016 4.1 0.085 0.075 0.54 -12 06 -13 33 12 17 30.000 236 37 141 236 0.0 3546.115 49.96 2.94 0.081 -0.010 3.7 0.075 0.052 0.40 -06 06 -12 30 11 17 60.000 389 49 223 389 0.0 3568.185 50.93 2.91 0.076 0.004 3.4 0.074 0.100 0.87 -06 05 -12 29 12 17 90.000 499 64 290 499 0.0 3726.996 52.99 2.85 0.095 -0.008 3.9 0.086 0.089 0.73 -02 05 -11 28 14 17 120.000 635 85 367 635 0.5 3401.918 51.32 2.77 0.081 0.006 3.2 0.073 0.080 0.78 -01 03 -11 26 16 18 150.000 712 115 430 711 1.5 2734.562 45.84 2.69 0.096 -0.005 2.9 0.092 0.094 1.01 00 02 -10 24 18 21 180.000 745 140 465 745 0.7 2680.397 44.83 2.58 0.091 -0.007 2.4 0.080 0.073 0.73 -02 -03 -11 24 21 21 210.000 818 170 516 816 1.6 1845.863 33.63 2.49 0.090 0.011 1.9 0.085 0.087 0.97 -01 -03 -10 25 22 21 240.000 541 108 370 537 1.7 1576.263 30.48 2.44 0.073 0.001 1.6 0.069 0.068 0.69 -02 -03 -10 25 24 22 270.000 366 64 237 333 2.5 1171.781 26.11 2.38 0.104 0.012 2.0 0.090 0.102 0.89 -04 -02 -10 28 28 24 300.000 Quadrnt # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 1.000 1559 307 766 1546 1.5 1061.828 22.86 2.45 0.098 0.008 1.9 0.087 0.113 0.92 04 07 -03 22 20 14 2.000 432 64 211 432 0.0 6839.521 87.14 2.98 0.088 0.020 6.3 0.084 0.064 0.55 -33 17 -04 36 22 24 3.000 2134 336 913 2107 1.2 1111.403 20.28 2.59 0.081 -0.008 1.4 0.072 0.103 1.06 08 -03 -12 24 19 18 4.000 892 137 249 892 0.1 7078.736 78.76 2.98 0.087 -0.008 5.3 0.081 0.070 0.72 -24 -10 -23 31 19 30 5.000 Region# # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 1.000 759 104 301 759 0.0 3616.616 51.03 2.93 0.079 0.002 3.6 0.075 0.078 0.62 -06 05 -12 30 12 17 2.000 111 11 28 111 0.0 21819.705 127.24 3.77 0.092 0.000 10.0 0.087 0.061 0.52 -22 08 -18 28 12 25 3.000 135 19 90 135 0.0 8187.816 101.38 2.91 0.088 0.030 7.8 0.085 0.063 0.66 -24 25 -05 31 28 32 4.000 288 59 233 288 0.0 2521.752 47.91 2.60 0.110 0.021 4.2 0.103 0.106 0.91 -04 20 06 29 25 20 5.000 814 195 458 803 1.8 767.250 18.04 2.39 0.101 0.003 1.6 0.087 0.114 0.96 01 10 -02 22 22 13 6.000 783 109 439 780 2.4 627.796 13.40 2.47 0.087 -0.004 1.1 0.075 0.133 1.14 00 02 -08 23 18 15 7.000 1147 162 683 1121 1.2 804.260 15.27 2.53 0.078 -0.006 1.1 0.071 0.094 1.11 05 -06 -12 24 20 19 8.000 576 111 289 576 0.3 2393.304 36.30 2.69 0.081 -0.009 2.6 0.066 0.079 1.07 -01 -14 -18 31 21 24 9.000 404 74 136 404 0.0 7129.385 82.64 2.97 0.089 -0.012 6.2 0.082 0.074 0.75 -15 -17 -28 25 22 35 10.000 Frame# # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 1.820 1047 316 612 1042 0.7 2640.932 48.55 2.46 0.064 -0.017 2.1 0.064 0.088 0.73 01 00 -01 23 15 08 64.326 630 153 458 628 0.8 2762.545 49.33 2.44 0.047 0.007 1.6 0.039 0.073 0.64 03 03 -05 23 18 13 126.831 181 18 180 179 0.0 2581.898 43.46 2.50 0.066 0.051 2.1 0.046 0.057 0.83 -01 09 -13 25 20 26 189.337 190 7 176 187 0.5 2408.566 41.16 2.69 0.052 0.032 2.0 0.028 0.091 2.70 06 00 -13 25 20 28 251.842 187 1 180 185 0.0 2750.907 43.43 2.78 0.055 0.027 2.0 0.043 0.053 0.00 02 -02 -10 24 19 23 314.348 188 1 186 187 1.6 2849.594 45.18 2.83 0.070 0.058 2.2 0.055 0.405 0.00 01 -06 -14 25 19 25 376.853 194 0 191 192 0.0 2010.337 35.02 2.85 0.080 0.068 2.5 0.000 0.000 0.00 02 -05 -20 24 19 32 439.359 175 0 172 173 0.6 2315.858 39.33 2.89 0.090 0.082 2.9 0.000 0.000 0.00 03 -04 -21 24 18 30 501.864 186 0 164 184 3.8 3902.747 53.38 2.96 0.113 0.113 4.1 0.000 0.000 0.00 10 -09 -20 29 20 27 564.370 182 1 177 182 0.5 4369.973 58.67 2.94 0.122 0.121 4.2 0.120 0.175 1.33 -08 -14 -16 27 23 23 626.875 186 2 183 184 1.1 2598.055 41.13 2.89 0.103 0.099 2.9 0.096 0.192 2.21 -23 -17 -21 33 25 24 689.381 184 8 181 180 1.1 2313.490 35.77 2.85 0.072 0.061 2.2 0.064 0.089 1.35 -29 -09 -30 37 19 31 751.886 186 6 170 182 0.5 2970.122 42.90 2.81 0.051 0.030 1.8 0.043 0.042 0.86 -12 06 -27 27 19 31 814.392 186 42 157 182 0.0 2666.303 39.53 2.80 0.053 0.013 1.7 0.039 0.069 1.44 -08 08 -21 26 20 25 876.897 186 101 175 185 0.5 2104.838 33.34 2.73 0.054 -0.026 1.7 0.029 0.109 2.15 -11 12 -14 27 24 18 939.403 185 108 181 184 1.1 2394.927 36.77 2.68 0.069 -0.059 2.1 0.063 0.075 0.90 -05 11 -10 26 23 16 1001.908 195 56 195 195 0.5 2487.935 40.01 2.65 0.102 -0.099 3.0 0.102 0.069 0.63 -02 10 -07 27 21 14 1064.414 186 11 186 185 5.4 2357.560 40.34 2.61 0.161 -0.161 4.0 0.166 0.088 0.50 03 08 -03 29 21 11 1126.919 192 6 172 191 0.5 2239.300 37.07 2.56 0.219 -0.218 5.5 0.213 0.165 0.91 00 04 -02 26 23 10 1189.425 171 7 170 170 2.9 2067.187 36.89 2.53 0.378 -0.377 8.7 0.351 0.126 0.57 -10 -03 -04 29 24 10 1251.930 Rot.Ang # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 186 5 114 186 2.2 2568.401 46.46 2.53 0.204 -0.100 5.8 0.201 0.139 0.85 -06 -02 -01 26 21 10 10.000 406 73 288 405 0.7 2554.983 46.20 2.43 0.080 -0.014 2.5 0.079 0.089 0.64 05 03 -05 25 17 10 20.000 575 166 420 571 0.5 2721.550 49.26 2.44 0.049 -0.014 1.8 0.044 0.077 0.65 02 -01 -03 23 17 10 30.000 560 201 449 558 0.7 2635.759 47.80 2.46 0.060 -0.024 1.9 0.056 0.088 0.77 -01 03 -03 23 16 11 40.000 202 44 188 200 1.5 2559.593 46.21 2.50 0.082 -0.004 2.4 0.066 0.080 0.74 -01 04 -04 24 17 20 50.000 98 8 96 97 0.0 2348.114 41.18 2.53 0.051 0.034 2.0 0.027 0.049 1.52 03 13 -15 26 19 27 60.000 99 3 95 97 0.0 2426.443 40.71 2.68 0.054 0.035 1.9 0.032 0.078 2.30 07 01 -13 24 21 29 70.000 99 2 96 98 1.0 2400.949 40.57 2.76 0.048 0.018 1.9 0.024 0.068 0.00 07 -01 -13 27 18 25 80.000 101 0 98 100 0.0 2762.055 42.71 2.78 0.050 0.035 2.1 0.000 0.000 0.00 01 -05 -09 22 21 26 90.000 99 0 99 99 1.0 2864.509 46.04 2.81 0.063 0.028 2.1 0.000 0.000 0.00 03 -03 -10 25 17 20 100.000 104 1 103 104 1.0 2458.206 40.07 2.83 0.062 0.051 2.2 0.045 0.405 0.00 -02 -09 -16 26 22 26 110.000 101 0 99 98 1.0 2800.536 43.70 2.83 0.077 0.064 2.1 0.000 0.000 0.00 04 -06 -18 24 17 26 120.000 97 0 96 97 0.0 1946.314 34.88 2.87 0.098 0.093 2.9 0.000 0.000 0.00 02 -04 -21 24 19 32 130.000 99 0 98 97 1.0 1928.434 33.28 2.86 0.094 0.089 3.0 0.000 0.000 0.00 -02 -01 -23 25 18 35 140.000 95 0 94 95 0.0 2831.490 46.52 2.92 0.084 0.075 3.0 0.000 0.000 0.00 06 -06 -19 24 17 29 150.000 96 0 90 94 4.2 3320.714 48.61 2.93 0.107 0.107 3.9 0.000 0.000 0.00 12 -06 -19 31 19 27 160.000 104 0 96 104 3.8 4431.406 57.96 2.96 0.113 0.112 4.0 0.000 0.000 0.00 08 -13 -20 26 22 28 170.000 101 1 97 101 0.0 5611.223 68.85 2.99 0.125 0.123 4.6 0.122 0.175 1.33 -01 -15 -19 24 24 25 180.000 100 0 100 99 0.0 2286.924 36.49 2.89 0.125 0.122 3.6 0.000 0.000 0.00 -19 -13 -14 30 23 18 190.000 93 1 91 93 1.1 3246.774 47.75 2.90 0.095 0.094 2.9 0.090 0.013 0.19 -17 -20 -20 31 26 24 200.000 98 1 98 95 2.0 2409.580 38.23 2.88 0.106 0.100 3.0 0.091 0.369 3.52 -29 -14 -25 37 25 27 210.000 101 4 98 101 1.0 2132.236 34.09 2.87 0.066 0.052 2.1 0.057 0.077 1.22 -30 -09 -31 39 17 33 220.000 98 5 97 95 0.0 2187.069 34.09 2.80 0.055 0.038 1.8 0.055 0.093 1.37 -23 01 -27 33 18 29 230.000 104 2 99 103 0.0 3109.115 45.11 2.83 0.050 0.028 1.9 0.040 0.011 0.21 -13 03 -30 27 19 33 240.000 99 -0.199 4.6 0.175 0.193 1.39 00 05 -03 28 18 10 -0.180 209 62 193 209 0.0 2104.656 37.26 2.55 0.158 -0.158 3.6 0.151 0.094 0.69 05 03 -05 24 20 14 -0.140 267 85 247 266 0.4 1979.708 36.25 2.55 0.117 -0.117 2.8 0.085 0.082 0.75 01 04 -06 25 19 14 -0.100 463 163 394 463 0.0 2444.609 41.45 2.55 0.078 -0.078 2.3 0.063 0.080 0.82 00 03 -07 25 18 15 -0.060 625 154 479 624 0.2 2545.093 42.08 2.57 0.037 -0.037 1.1 0.042 0.069 0.64 00 00 -08 24 17 16 -0.020 732 130 530 720 0.4 2839.981 43.91 2.63 0.010 0.001 0.3 0.030 0.060 0.62 -03 00 -13 26 18 21 0.020 693 86 503 688 0.4 3441.950 50.58 2.72 0.039 0.039 1.4 0.040 0.076 0.87 -05 -01 -15 27 19 24 0.060 505 34 412 502 0.2 3560.432 52.48 2.77 0.077 0.077 2.7 0.070 0.132 1.77 -06 -01 -17 27 20 26 0.100 387 15 332 381 0.0 3130.245 47.05 2.78 0.120 0.120 4.0 0.107 0.182 2.88 -05 -02 -14 27 20 26 0.140 290 9 268 281 0.7 2903.462 47.53 2.80 0.156 0.155 4.5 0.133 0.083 0.76 00 -02 -14 27 21 24 0.180 138 5 131 137 0.0 1664.114 33.69 2.78 0.198 0.197 5.0 0.144 0.416 4.10 -04 -02 -11 25 22 24 0.220 53 2 53 53 3.8 658.371 17.88 2.66 0.231 0.231 3.7 0.132 0.554 7.42 -02 02 -09 24 22 21 0.260 23 0 23 23 8.7 545.147 15.45 2.67 0.274 0.274 3.5 0.000 0.000 0.00 -03 -02 -05 20 23 20 0.300 16 1 14 15 6.3 760.554 22.50 2.79 0.309 0.301 5.0 0.203 0.448 1.85 05 07 -09 25 25 20 0.340 2 0 2 2 50.0 71.877 4.77 2.49 0.361 0.361 1.7 0.000 0.000 0.00 -01 00 11 04 02 12 0.380 4 1 4 4 0.0 91.267 4.44 2.31 0.395 0.395 1.8 0.017 0.736 6.05 -22 06 06 28 14 16 0.420 4 0 4 4 0.0 254.046 11.49 2.72 0.434 0.434 5.2 0.000 0.000 0.00 -03 02 -03 36 23 10 0.460 11 2 8 11 36.4 96.733 5.47 2.71 0.497 0.497 2.6 0.135 0.712 6.41 -11 14 -12 23 32 19 0.500 dI/sig # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 2009 356 924 1981 2.0 1128.124 23.09 2.50 0.020 0.001 0.5 0.034 0.078 0.82 00 00 -09 26 20 18 1.000 1090 210 662 1084 0.7 1598.201 29.17 2.59 0.050 0.001 1.5 0.045 0.077 0.80 00 -01 -11 25 20 19 2.000 586 116 416 582 0.2 2368.893 39.42 2.68 0.062 0.007 2.4 0.049 0.084 0.74 00 00 -11 25 18 19 3.000 369 65 288 367 0.3 3345.779 49.37 2.77 0.070 0.005 3.5 0.057 0.097 0.89 -03 -01 -13 26 18 21 4.000 251 32 193 251 0.0 3578.207 53.85 2.79 0.084 0.011 4.5 0.069 0.085 0.75 -04 03 -09 27 18 22 5.000 181 24 144 181 0.0 4479.850 60.17 2.90 0.091 0.015 5.5 0.073 0.082 0.87 -06 04 -14 26 20 26 6.000 110 8 92 110 0.0 4758.205 59.68 2.89 0.109 0.005 6.5 0.092 0.111 1.24 -07 00 -10 31 19 25 7.000 87 7 73 87 0.0 7335.441 82.55 3.00 0.092 0.012 7.5 0.080 0.075 0.64 -17 02 -10 28 19 24 8.000 66 7 57 66 0.0 7907.325 82.27 3.08 0.104 0.023 8.5 0.088 0.112 0.99 -17 -01 -14 29 19 23 9.000 47 3 44 47 0.0 9279.722 91.11 3.11 0.105 0.013 9.6 0.096 0.069 0.51 -11 02 -16 29 18 25 10.000 34 3 32 34 0.0 8765.829 87.90 3.10 0.119 0.034 10.5 0.097 0.098 1.88 -23 01 -09 34 18 32 11.000 38 3 33 38 0.0 8956.022 91.70 3.25 0.126 0.006 11.5 0.109 0.177 2.94 -22 -05 -16 35 21 33 12.000 25 2 22 25 0.0 13515.330 101.38 3.38 0.123 0.032 12.4 0.111 0.119 1.64 -20 06 -14 32 17 35 13.000 12 0 12 12 0.0 9560.800 94.76 3.33 0.142 0.055 13.5 0.000 0.000 0.00 -16 05 -01 28 21 27 14.000 20 1 20 20 0.0 16606.238 109.39 3.30 0.133 0.015 14.5 0.125 0.039 0.51 -13 04 -21 27 25 42 15.000 11 1 11 11 0.0 10003.536 95.66 3.18 0.162 0.113 15.6 0.150 0.162 1.38 -10 -02 -18 25 31 32 16.000 8 0 7 8 0.0 9925.400 96.25 3.27 0.173 -0.027 16.6 0.000 0.000 0.00 -25 -03 -17 32 22 20 17.000 9 1 8 9 0.0 13909.645 102.50 3.20 0.170 -0.019 17.4 0.149 0.035 0.29 -23 10 -09 32 27 17 18.000 8 1 8 8 0.0 21204.313 116.82 3.17 0.158 -0.080 18.5 0.135 0.014 0.18 -25 -02 -18 31 27 22 19.000 3 0 3 3 0.0 6550.233 83.48 3.08 0.235 -0.022 19.6 0.000 0.000 0.00 -38 13 -12 40 14 15 20.000 5 0 5 5 0.0 13761.420 108.73 3.40 0.188 0.083 20.5 0.000 0.000 0.00 -34 05 01 37 25 59 21.000 6 0 6 6 0.0 11406.901 95.47 3.33 0.226 -0.007 21.5 0.000 0.000 0.00 -34 11 -06 36 15 16 22.000 3 1 3 3 0.0 36264.500 133.11 3.58 0.170 0.126 22.7 0.137 0.057 0.52 -14 14 -37 28 15 43 23.000 8 1 7 8 0.0 19304.287 116.47 3.24 0.202 -0.090 23.6 0.199 0.081 0.46 -29 03 -13 35 22 17 24.000 31 2 26 31 0.0 16410.695 113.15 3.04 0.292 -0.201 32.2 0.266 0.110 0.50 -33 08 -10 39 31 17 25.000 Overall # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 5017 844 1085 4977 1.0 2650.190 43.82 2.65 0.087 0.000 2.7 0.081 0.082 0.78 -02 00 -11 26 20 20 1.000 Centric # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 6 2 4 4 0.0 6768.773 70.10 3.02 0.033 0.000 2.9 0.000 0.068 0.00 -21 -07 -32 31 16 33 1.000 Coverage Statistics ...... Shell ..... Angstrms #Obs Theory %Compl Redund Rsym Pairs %Pairs Rshell #Sigma %<2s to 1.617 113 122 92.62 7.53 0.088 113 92.62 0.088 93.38 0.0 to 1.285 238 246 96.75 6.82 0.087 238 96.75 0.083 46.77 0.1 to 1.123 347 366 94.81 6.33 0.087 342 93.44 0.090 32.47 0.0 to 1.021 461 476 96.85 5.97 0.088 446 93.70 0.096 21.82 0.0 to 0.948 576 594 96.97 5.66 0.088 541 91.08 0.085 19.34 3.1 to 0.892 686 706 97.17 5.42 0.087 623 88.24 0.082 14.57 1.5 to 0.847 805 830 96.99 5.19 0.087 706 85.06 0.088 12.48 0.0 to 0.810 910 916 99.34 5.00 0.087 774 84.50 0.084 9.85 1.9 to 0.779 1032 1047 98.57 4.78 0.087 832 79.47 0.086 7.81 4.2 to 0.752 1085 1163 93.29 4.62 0.087 844 72.57 0.107 7.34 3.5 7.10 1.58 -13 5 -3 27.06 1.36 -5 -8 3 26.12 1.79 8 -13 -3 28.82 1.57 5 -13 -3 4.18 0.40 13 -8 3 4.27 0.36 -8 -5 3 3.62 0.53 -13 8 -3 3.82 0.34 -13 8 -3 4.35 0.35 8 5 -3 3.97 0.48 -13 8 -3 4.45 0.38 2 -13 -3 14.03 1.24 11 2 -3 15.69 1.09 -13 11 -3 14.74 0.84 2 -13 -3 15.55 1.02 -13 11 -3 15.79 0.91 -13 11 -3 14.79 0.87 -13 14 -3 17.30 1.00 -1 -13 -3 17.12 1.43 14 -1 -3 16.46 1.19 -13 14 -3 17.70 1.04 -1 -13 -3 16.94 1.16 -13 14 -3 17.93 0.94 -13 14 -3 17.90 0.99 -13 17 -3 6.70 0.58 17 -4 -3 6.98 0.68 -13 17 -3 6.87 0.53 -13 17 -3 7.47 0.59 -13 17 -3 6.86 0.54 -4 -13 -3 6.94 0.91 -7 -13 -3 2.99 0.75 5 -19 3 6.74 0.79 -19 14 3 6.76 0.53 14 5 3 6.82 0.77 14 2 3 4.65 0.58 2 -16 3 4.92 0.66 -16 14 3 4.19 0.41 16 -14 -3 5.22 0.46 -1 -13 3 3.89 0.61 14 -1 3 3.89 0.48 -13 14 3 2.78 0.33 13 -14 -3 4.72 0.38 -4 -10 3 4.23 0.58 10 -14 -3 3.23 0.34 -14 4 -3 2.92 0.30 14 -4 3 3.78 0.41 7 7 -3 19.59 1.29 -14 7 -3 17.77 1.00 -7 -7 3 20.65 1.42 -14 7 -3 17.77 0.95 7 -14 -3 17.80 1.15 14 -10 3 19.79 1.09 -14 10 -3 17.59 1.06 4 -14 -3 18.58 1.21 10 4 -3 19.94 1.32 -10 -4 3 19.27 1.41 -14 10 -3 19.41 1.01 -4 14 3 20.19 0.98 -14 10 -3 18.67 1.05 -14 13 -3 16.79 1.01 1 -14 -3 16.70 1.14 13 1 -3 16.86 1.20 1 -14 -3 17.02 1.41 -14 13 -3 16.12 0.90 -14 13 -3 17.53 0.97 -14 13 -3 17.16 0.98 -2 -14 -3 3.16 0.63 -14 16 -3 3.57 0.39 -14 16 -3 3.05 0.36 16 -2 -3 2.92 0.47 -14 16 -3 3.53 0.38 -14 16 -3 3.25 0.40 -14 19 -3 2.80 0.36 -5 -14 -3 2.30 0.67 -14 19 -3 2.96 0.38 3 -18 3 1.27 0.42 -18 15 3 1.46 0.26 15 3 3 1.25 0.42 -15 15 3 5.87 0.48 15 0 3 5.37 0.60 15 -15 -3 5.88 0.48 0 -15 3 6.57 0.76 -15 3 -3 7.33 0.50 12 -15 -3 7.35 0.53 -3 -12 3 6.38 0.79 15 -3 3 6.19 0.60 -6 -9 3 6.40 0.74 -15 6 -3 5.04 0.42 9 -15 -3 4.35 0.44 15 -6 3 6.37 0.51 -9 -6 3 37.56 2.39 -15 9 -3 37.92 1.77 9 6 -3 37.91 2.27 15 -9 3 37.84 2.05 -15 9 -3 34.61 1.83 -6 15 3 37.54 1.76 6 -15 -3 37.82 2.14 -15 12 -3 9.66 0.66 3 -15 -3 8.34 0.92 -15 12 -3 9.39 0.62 -15 12 -3 8.37 0.61 3 -15 -3 7.81 0.68 12 3 -3 9.08 0.80 0 -15 -3 4.01 0.69 -15 15 -3 4.52 0.43 -15 15 -3 4.42 0.44 -15 15 -3 4.13 0.40 15 0 -3 4.41 0.56 -15 15 -3 3.44 0.38 0 -15 -3 3.95 0.47 -15 18 -3 10.36 0.80 -15 18 -3 11.30 0.74 -3 -15 -3 10.80 1.17 -15 18 -3 10.76 0.77 -15 18 -3 10.10 0.74 18 -3 -3 9.68 0.90 16 1 3 1.47 0.41 -17 16 3 1.95 0.29 1 -17 3 1.41 0.46 -2 -14 3 5.08 0.73 14 -16 -3 5.87 0.45 16 -2 3 4.58 0.55 16 -5 3 7.59 0.64 11 -16 -3 7.40 0.57 -5 -11 3 7.74 0.86 -16 5 -3 7.44 0.53 8 8 -3 12.94 1.01 -16 8 -3 12.46 0.77 -8 -8 3 13.01 1.14 16 -8 3 12.73 0.84 8 -16 -3 11.72 0.85 11 5 -3 19.15 1.32 5 -16 -3 16.35 1.39 -16 11 -3 19.15 1.01 -16 11 -3 18.29 1.06 -16 11 -3 17.89 1.04 5 -16 -3 17.40 1.17 -16 14 -3 3.07 0.36 2 -16 -3 3.20 0.61 -16 14 -3 3.11 0.38 -16 14 -3 3.31 0.35 -16 14 -3 3.06 0.37 2 -16 -3 2.87 0.40 14 2 -3 3.17 0.50 -1 -16 -3 2.97 0.68 -16 17 -3 3.10 0.41 -16 17 -3 3.14 0.38 -16 17 -3 2.94 0.38 -16 17 -3 2.76 0.38 17 -1 -3 2.50 0.47 -1 -16 3 1.50 0.50 -16 17 3 1.54 0.28 17 -1 3 1.77 0.39 -4 -13 3 7.53 0.89 17 -4 3 7.97 0.69 13 -17 -3 7.49 0.57 10 -17 -3 9.31 0.68 -17 7 -3 8.66 0.62 -7 -10 3 10.09 1.02 17 -7 3 8.65 0.70 -17 10 -3 3.63 0.37 7 -17 -3 3.80 0.41 10 7 -3 4.09 0.56 7 -17 -3 3.99 0.61 -7 17 3 3.61 0.34 -17 13 -3 6.68 0.55 13 4 -3 7.39 0.75 4 -17 -3 6.33 0.82 4 -17 -3 6.95 0.62 -17 13 -3 6.27 0.56 -17 13 -3 7.18 0.55 -17 16 -3 3.12 0.38 -17 16 -3 3.23 0.41 -17 16 -3 2.98 0.40 1 -17 -3 2.41 0.63 -17 16 -3 2.90 0.37 16 1 -3 3.35 0.54 -3 -15 3 0.97 0.51 18 -3 3 1.62 0.35 -6 -12 3 9.85 1.04 12 -18 -3 9.10 0.68 18 -6 3 9.24 0.76 -18 6 -3 9.28 0.65 9 -18 -3 6.14 0.75 9 -18 -3 6.57 0.55 -9 -9 3 5.86 0.81 -18 9 -3 6.97 0.53 -9 18 3 5.56 0.46 18 -9 3 5.69 0.53 12 6 -3 2.51 0.48 -18 12 -3 2.75 0.34 -18 12 -3 2.60 0.33 6 -18 -3 2.37 0.34 6 -18 -3 1.98 0.50 15 3 -3 10.20 0.96 -18 15 -3 10.44 0.78 3 -18 -3 10.78 1.13 -18 15 -3 10.28 0.77 -18 15 -3 10.50 0.72 -18 15 -3 11.13 0.76 -5 -14 3 7.56 0.98 19 -5 3 6.49 0.67 11 -19 -3 3.70 0.39 -19 8 -3 3.75 0.39 -8 -11 3 2.92 0.65 19 -8 3 3.76 0.45 -11 19 3 3.37 0.37 -19 11 -3 0.85 0.22 8 -19 -3 0.66 0.21 11 8 -3 0.58 0.38 8 -19 -3 0.55 0.38 -19 14 -3 2.85 0.38 14 5 -3 3.05 0.57 -19 14 -3 2.89 0.38 20 -7 3 3.19 0.47 10 -20 -3 3.35 0.60 -20 10 -3 3.01 0.37 10 -20 -3 3.02 0.35 13 7 -3 2.75 0.56 -1 0 -4 108.34 5.92 1 -1 -4 120.83 5.95 0 1 -4 119.49 5.94 -1 1 4 107.39 5.95 3 -2 -4 160.20 8.20 -1 3 -4 161.32 6.95 -3 2 4 149.72 8.20 2 1 4 154.51 8.21 -1 3 -4 164.81 8.19 1 -3 4 160.17 8.22 -2 -1 -4 157.15 8.18 -2 2 -4 30.88 1.70 -2 0 4 31.68 1.76 0 -2 -4 30.40 1.72 2 -2 4 31.11 1.73 0 2 4 31.15 1.74 2 0 -4 31.95 1.73 5 -3 -4 97.96 5.09 -5 3 4 97.46 3.85 -3 -2 -4 98.84 5.08 -2 5 -4 98.51 5.05 2 -5 4 93.14 5.09 -5 3 4 97.22 5.10 -2 5 -4 94.75 3.83 3 2 4 96.93 5.11 1 2 -4 160.12 8.24 -3 1 -4 157.68 8.22 3 -1 4 158.46 8.25 -1 -2 4 157.77 8.27 2 -3 -4 160.94 8.24 1 2 -4 160.77 6.97 -2 3 4 158.50 8.26 1 3 4 133.34 6.89 -1 -3 -4 130.43 6.87 -4 1 4 134.75 5.19 -3 4 -4 130.95 6.82 -4 1 4 128.77 6.90 3 -4 4 129.48 6.87 -3 4 -4 139.17 5.85 4 -1 -4 129.85 6.87 7 -4 -4 89.53 4.56 -3 7 -4 88.38 3.45 -7 4 4 86.08 3.80 3 -7 4 84.90 4.57 -4 -3 -4 90.75 4.57 4 3 4 81.75 4.58 -7 4 4 81.42 4.56 -7 4 4 86.88 3.46 0 -4 4 28.44 1.50 4 -4 -4 22.64 1.42 -4 0 -4 22.65 1.41 4 0 4 28.51 1.48 0 4 -4 22.26 1.42 -4 4 4 27.83 1.47 -3 -1 4 127.78 6.89 1 -4 -4 134.17 6.85 -4 3 -4 128.49 5.82 -4 3 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-7 10 -2 4.79 0.34 10 -3 -2 4.68 0.42 13 -6 -2 3.07 0.36 6 7 2 3.76 0.46 7 -13 2 3.82 0.39 -7 13 -2 3.11 0.31 -6 -7 -2 3.46 0.54 -6 14 -2 6.57 0.51 8 6 2 9.54 0.75 -14 8 2 9.88 0.54 -8 -6 -2 6.14 0.78 6 -14 2 9.52 0.71 14 -8 -2 6.80 0.58 8 3 2 22.53 1.45 11 -8 -2 23.50 1.35 -11 8 2 25.04 1.20 -11 8 2 24.23 1.10 3 -11 2 22.62 1.48 -8 -3 -2 25.73 1.62 -8 8 2 46.64 1.90 0 8 -2 46.30 2.45 -8 0 -2 44.35 2.54 8 0 2 44.64 2.46 8 -8 -2 42.97 2.38 0 -8 2 44.59 2.55 -8 0 -2 43.99 2.01 8 -3 2 7.37 0.46 3 5 -2 4.81 0.45 -8 3 -2 4.59 0.46 -3 -5 2 7.57 0.58 -8 6 -2 69.47 3.18 -6 -2 2 68.44 3.80 6 2 -2 69.86 3.74 -2 8 2 70.77 3.70 -8 6 -2 70.09 3.01 2 -8 -2 70.78 3.71 -8 9 -2 41.61 1.72 1 8 2 40.01 2.23 1 8 2 42.01 1.73 -1 -8 -2 36.87 2.39 -1 -8 -2 35.85 2.20 -9 1 2 41.26 2.28 -8 9 -2 40.46 1.82 9 -1 -2 42.03 2.23 -4 -8 -2 1.77 0.41 -8 12 -2 1.71 0.21 12 -4 -2 1.63 0.27 8 -12 2 0.94 0.19 4 8 2 0.61 0.24 -8 12 -2 1.78 0.22 8 -15 2 12.47 0.82 15 -7 -2 9.66 0.76 7 8 2 12.27 0.91 -8 15 -2 10.03 0.67 -7 -8 -2 10.10 1.02 16 -9 -2 0.65 0.21 7 -16 2 0.69 0.26 -9 -7 -2 0.82 0.40 -7 16 -2 0.62 0.17 9 7 2 0.73 0.30 -9 -4 -2 4.78 0.66 13 -9 -2 4.37 0.41 9 4 2 5.42 0.56 -13 9 2 5.80 0.41 -13 9 2 5.71 0.39 4 -13 2 5.72 0.57 10 -9 -2 31.70 1.72 1 -10 2 31.31 1.91 -10 9 2 32.11 1.41 9 1 2 30.83 1.82 -9 -1 -2 31.45 1.93 9 -2 2 28.30 1.48 -7 9 2 27.21 1.24 -7 9 2 26.47 1.15 -2 -7 2 26.32 1.60 -9 2 -2 22.56 1.20 7 -9 -2 24.68 1.41 2 7 -2 23.29 1.47 -9 5 -2 13.00 0.78 5 4 -2 14.47 0.95 -4 9 2 16.26 0.74 4 -9 -2 13.95 0.89 -5 -4 2 16.23 1.04 9 -5 2 16.48 0.87 -9 5 -2 13.68 0.76 -1 9 2 42.30 1.83 1 -9 -2 43.09 2.31 -8 -1 2 39.85 2.38 -1 9 2 41.61 2.31 -9 8 -2 42.20 1.99 -9 8 -2 41.73 1.88 -2 -9 -2 6.81 0.75 -9 11 -2 8.08 0.48 -9 11 -2 7.72 0.49 -2 -9 -2 7.03 0.57 11 -2 -2 7.81 0.61 9 -14 2 15.39 0.95 -9 14 -2 14.70 0.80 -5 -9 -2 14.33 1.22 14 -5 -2 15.43 1.01 -9 14 -2 15.23 0.85 5 9 2 16.01 1.10 17 -8 -2 5.90 0.54 8 9 2 5.01 0.63 9 -17 2 5.16 0.54 -8 -9 -2 6.51 0.82 -9 17 -2 5.64 0.47 8 -18 2 7.53 0.72 -8 18 -2 7.91 0.58 10 8 2 7.69 0.77 18 -10 -2 7.37 0.62 -15 10 2 0.13 0.11 15 -10 -2 0.26 0.15 5 -15 2 0.11 0.22 10 5 2 -0.02 0.20 -12 10 2 24.69 1.17 2 -12 2 25.76 1.62 -12 10 2 26.15 1.27 10 2 2 24.75 1.53 12 -10 -2 23.01 1.39 -1 -9 2 29.91 1.90 -9 10 2 31.11 1.49 -10 1 -2 30.75 1.45 -9 10 2 30.81 1.38 10 -1 2 31.55 1.77 10 -4 2 15.60 0.93 -4 -6 2 13.84 1.07 -6 10 2 14.37 0.78 6 -10 -2 16.93 0.93 -10 4 -2 15.88 0.81 4 6 -2 15.46 1.00 -10 7 -2 4.98 0.36 3 -10 -2 5.08 0.40 7 3 -2 3.91 0.43 -7 -3 2 3.56 0.47 10 -7 2 4.12 0.32 -10 7 -2 4.90 0.33 10 0 -2 20.85 1.29 -10 10 -2 20.98 1.04 -10 10 -2 21.44 1.10 0 -10 -2 20.29 1.25 -10 10 -2 21.18 0.99 0 -10 -2 18.89 1.44 -10 13 -2 10.71 0.68 10 -13 2 12.66 0.70 -10 13 -2 11.38 0.65 3 10 2 13.00 0.91 13 -3 -2 10.41 0.81 -3 -10 -2 10.49 1.02 -10 16 -2 11.14 0.71 -6 -10 -2 11.61 1.11 16 -6 -2 11.21 0.83 -10 16 -2 11.05 0.70 19 -9 -2 5.03 0.52 -10 19 -2 4.77 0.46 11 9 2 1.71 0.45 9 -20 2 1.80 0.42 20 -11 -2 1.71 0.33 6 -17 2 9.55 0.85 11 6 2 9.71 0.85 17 -11 -2 8.54 0.66 -17 11 2 9.22 0.60 -14 11 2 3.31 0.33 3 -14 2 3.51 0.50 -14 11 2 3.10 0.31 14 -11 -2 3.73 0.34 11 3 2 3.24 0.45 11 -11 -2 54.64 2.83 0 -11 2 52.37 3.08 11 0 2 51.53 2.94 -11 11 2 53.58 2.28 -8 11 2 23.66 1.17 11 -3 2 23.15 1.38 3 8 -2 24.97 1.45 -3 -8 2 23.46 1.56 8 -11 -2 24.19 1.34 -8 11 2 22.64 1.10 11 -6 2 10.94 0.79 6 5 -2 13.63 0.93 -11 6 -2 13.33 0.75 5 -11 -2 14.35 0.85 -11 6 -2 14.57 0.75 2 -11 -2 7.33 0.74 -11 9 -2 7.03 0.49 9 2 -2 7.57 0.64 -11 9 -2 7.52 0.49 -11 9 -2 7.18 0.51 -9 -2 2 10.52 0.77 2 -11 -2 6.95 0.56 -1 -11 -2 10.58 0.75 -11 12 -2 10.21 0.60 -1 -11 -2 10.08 0.97 -11 12 -2 10.28 0.67 -11 12 -2 9.94 0.63 12 -1 -2 10.10 0.79 -11 12 -2 10.86 0.64 -4 -11 -2 17.81 1.44 15 -4 -2 18.89 1.20 -11 15 -2 18.39 1.01 -11 15 -2 16.78 0.94 -11 15 -2 17.91 1.00 -7 -11 -2 2.76 0.62 -11 18 -2 2.81 0.32 -11 18 -2 2.39 0.33 18 -7 -2 3.00 0.40 -19 12 2 9.07 0.63 7 -19 2 9.57 0.88 12 7 2 9.26 0.90 12 4 2 6.67 0.68 16 -12 -2 5.79 0.49 4 -16 2 6.74 0.71 -16 12 2 6.46 0.48 12 1 2 11.19 0.87 -13 12 2 11.91 0.71 1 -13 2 11.13 0.96 -13 12 2 10.92 0.66 13 -12 -2 12.46 0.74 12 -2 2 25.01 1.45 -10 12 2 24.77 1.15 -2 -10 2 24.54 1.64 -10 12 2 25.34 1.23 -12 2 -2 21.60 1.17 10 -12 -2 22.74 1.34 5 7 -2 25.76 1.61 -12 5 -2 28.32 1.32 -5 -7 2 24.75 1.70 7 -12 -2 28.40 1.51 12 -5 2 25.17 1.50 -7 12 2 26.55 1.28 12 -8 2 0.91 0.17 8 4 -2 1.66 0.30 -12 8 -2 1.76 0.22 -8 -4 2 0.63 0.28 -12 8 -2 1.86 0.22 -12 8 -2 1.59 0.23 4 -12 -2 1.73 0.23 -4 12 2 0.88 0.15 -12 11 -2 10.39 0.62 -12 11 -2 9.63 0.62 11 1 -2 9.93 0.78 1 -12 -2 9.69 0.72 1 -12 -2 9.66 0.94 -12 11 -2 9.91 0.64 -12 14 -2 16.22 0.94 -2 -12 -2 15.98 1.34 -12 14 -2 16.27 0.89 14 -2 -2 17.69 1.15 -12 14 -2 17.15 1.00 -12 14 -2 16.82 0.94 -5 -12 -2 4.05 0.71 -12 17 -2 4.73 0.43 -12 17 -2 5.00 0.44 17 -5 -2 4.61 0.53 -12 17 -2 4.31 0.41 20 -8 -2 4.32 0.51 -8 -12 -2 3.97 0.79 13 5 2 7.42 0.74 -18 13 2 6.33 0.51 5 -18 2 5.97 0.72 2 -15 2 9.43 0.91 13 2 2 10.21 0.85 15 -13 -2 10.76 0.67 -15 13 2 9.52 0.62 -15 13 2 9.37 0.65 13 -1 2 11.66 0.87 12 -13 -2 12.49 0.75 -12 13 2 11.56 0.69 -1 -12 2 12.13 1.04 13 -4 2 5.81 0.47 -4 -9 2 5.75 0.66 4 9 -2 4.51 0.52 -9 13 2 5.58 0.40 -13 4 -2 4.13 0.36 9 -13 -2 4.42 0.38 13 -7 2 4.34 0.35 -7 -6 2 4.07 0.54 6 -13 -2 3.25 0.33 7 6 -2 3.24 0.44 -13 7 -2 3.16 0.31 -13 10 -2 11.03 0.70 3 -13 -2 11.28 0.78 -13 10 -2 10.53 0.68 -10 -3 2 11.67 0.97 -3 13 2 12.15 0.63 -13 10 -2 10.95 0.67 3 -13 -2 10.69 0.98 10 3 -2 11.78 0.89 -13 13 -2 13.37 0.83 0 -13 -2 13.34 0.92 13 0 -2 12.85 0.97 -13 13 -2 13.08 0.78 0 -13 -2 12.69 1.15 -13 13 -2 12.65 0.74 -13 13 -2 13.55 0.80 -13 16 -2 6.74 0.53 16 -3 -2 6.40 0.62 -13 16 -2 6.42 0.55 -3 -13 -2 6.29 0.83 -13 16 -2 6.12 0.50 -13 16 -2 6.37 0.50 -6 -13 -2 2.92 0.69 -13 19 -2 3.23 0.36 -13 19 -2 3.47 0.40 19 -6 -2 3.28 0.46 3 -17 2 3.64 0.58 -17 14 2 3.42 0.36 14 3 2 3.92 0.55 -14 14 2 7.59 0.56 14 -14 -2 9.05 0.55 -14 14 2 6.91 0.52 0 -14 2 7.16 0.81 14 0 2 7.47 0.69 14 -3 2 3.22 0.41 -11 14 2 3.48 0.34 -11 14 2 2.94 0.34 11 -14 -2 3.93 0.32 -14 3 -2 3.48 0.32 -3 -11 2 3.00 0.53 14 -6 2 9.48 0.62 6 8 -2 7.18 0.68 -6 -8 2 8.66 0.82 -14 6 -2 6.55 0.49 8 -14 -2 6.71 0.54 -9 -5 2 15.89 1.21 -14 9 -2 14.93 0.89 14 -9 2 16.17 0.91 9 5 -2 16.30 1.12 -14 9 -2 15.34 0.84 5 -14 -2 14.22 0.97 -5 14 2 15.35 0.81 -14 9 -2 15.31 0.88 5 -14 -2 14.87 1.18 12 2 -2 16.78 1.18 -14 12 -2 16.65 0.93 -14 12 -2 17.07 0.99 -14 12 -2 16.02 0.95 2 -14 -2 16.81 1.10 2 -14 -2 17.60 1.35 -14 15 -2 2.86 0.34 -14 15 -2 2.81 0.36 -14 15 -2 2.31 0.31 -1 -14 -2 3.09 0.61 15 -1 -2 2.62 0.43 -14 15 -2 2.74 0.34 -14 18 -2 7.60 0.59 -14 18 -2 7.26 0.64 18 -4 -2 7.98 0.74 -14 18 -2 8.23 0.62 -14 18 -2 8.31 0.61 -4 -14 -2 7.96 0.98 -19 15 2 2.00 0.29 4 -19 2 1.56 0.44 -16 15 2 6.97 0.52 1 -16 2 6.65 0.79 -16 15 2 6.27 0.53 15 1 2 7.02 0.69 15 -2 2 9.62 0.78 -13 15 2 9.31 0.62 13 -15 -2 10.43 0.65 -2 -13 2 9.47 0.96 -5 -10 2 0.07 0.28 -15 5 -2 0.23 0.12 15 -5 2 0.02 0.17 10 -15 -2 0.17 0.11 -10 15 2 0.00 0.13 -8 -7 2 12.88 1.07 8 7 -2 10.83 0.91 15 -8 2 12.82 0.77 -15 8 -2 10.21 0.70 7 -15 -2 10.43 0.77 -7 15 2 12.91 0.70 -15 11 -2 18.13 1.02 4 -15 -2 17.60 1.37 -15 11 -2 17.94 1.03 -15 11 -2 18.15 0.98 11 4 -2 17.50 1.25 4 -15 -2 17.61 1.15 -15 14 -2 2.30 0.32 -15 14 -2 2.81 0.35 -15 14 -2 2.82 0.34 14 1 -2 3.09 0.46 -15 14 -2 2.87 0.33 1 -15 -2 2.88 0.60 -15 17 -2 4.20 0.46 -2 -15 -2 4.29 0.74 -15 17 -2 4.27 0.44 -15 17 -2 3.83 0.41 -15 17 -2 3.93 0.41 17 -2 -2 3.76 0.52 16 2 2 0.31 0.32 -18 16 2 0.34 0.17 2 -18 2 0.12 0.32 16 -1 2 6.64 0.66 -1 -15 2&N&9&9&_STRUCTURE& DETERMINATION& SUMMARY&/ &H&N&-Crystal Data&/&H&N&5Empirical Formula&9&4 C&V28&0 H&V50&0 Cr&V2&0 Si&V2&0 &H&5Color; Habit&9&9 Black block &H&5Crystal Size (mm)&5&90.32 x 0.32 x 0.40 &H&5Crystal System&6&9&2Orthorhombic &H&5Space Group&6&9&5Pnma &H&5Unit Cell Dimensions&6&5&-a&/ =& 18.207(5) &GA&H &9&9&9&9&-b&/ =& 17.984(4) &GA&H &9&9&9&9&-c&/ =& 9.419(3) &GA&H &5Volume&9&9&73084.3(14) &GA&^3&0&H &5Z&9&9&9&34&H &5Formula Weight&8&8 546.9 &H &5Density(calc.)&8&8 1.178 Mg/m&^3&0&H &5Absorption Coefficient&8 0.795 mm&^-1&0&H &5F(000)&7&9&91176 &H &F&N&-Data Collection&/&H&N&5Diffractometer Used&2&9 Siemens P4&H&5Radiation&4&9&9MoK&Ga (&Gl = 0.71073 &GA)&H &5Temperature (K)&2&9&4 298&H &5Monochromator&9&9Highly oriented graphite crystal&H &52&Gq Range&5&9&8 4.0 to 45.0&^o&0&H &5Scan Type&4&9&92&Gq-&Gq&H &5Scan& Speed&3&9&9Variable; 5.00 to 20.00&^o&0/min. in &Gw&H &5Scan Range (&Gw)&6&9&1 1.00&^o&0 plus K&Ga-separation&H &5Background Measurement&9Stationary crystal and stationary &N &9&9&9&9counter at beginning and end of&N &9&9&9&9scan, each for 50.0% of total&N &9&9&9&9scan time&H &5Standard Reflections&9&1 3 measured every 197 reflections&H &5Index Ranges&9&9 0 &G< &GH& &G< 19, 0 &G< &GK &G< 19&N &9&9&9&9 0 &G< &GL &G< 10&H &5Reflections Collected& &8 2369 &H&5Independent Reflections&6&1 2090 (R&Vint&0 = 0.64%)&H &5Observed Reflections&2&8 1212 (F& &_>&/ 4.0&Gs(F))&H &5Absorption Correction&9&1N/A&H &F&N&-Solution and Refinement&/&H &N&5System Used&2&9&9Siemens SHELXTL PLUS (VMS)&H &5Solution&5&9&9Direct Methods&H &5Refinement Method&5&9Full-Matrix Least-Squares&H &5Quantity Minimized&4&8 &GSw(F&vo&0-F&vc&0)&^2&0&H &5Absolute Structure&4&9N/A&H &5Extinction Correction&2&8N/A&H &5Hydrogen Atoms&9&8Riding model, fixed isotropic U&H &5Weighting Scheme&7&8w&^-1&0 = &Gs&^2&0(F) + 0.0010F&^2&0&H &5Number of Parameters Refined&2 154&H &5Final R Indices (obs. data)&4R = 5.74 %, wR = 6.78 %&H &5R Indices (all data)&7&4R = 10.59 %, wR = 7.85 %&H &5Goodness-of-Fit&7&8 1.37&H &5Largest and Mean &GD/&Gs&2&8 0.008, 0.001&H &5Data-to-Parameter Ratio&7 7.9:1&H &5Largest Difference Peak&7 0.53 e&GA&^-3&0&H &5Largest Difference Hole&7 -0.38 e&GA&^-3&0&H&F Table 1. Atomic coordinates (x10&^4&0) and equivalent isotropic&N &9displacement coefficients (&GA&^2&0x10&^3&0)&J4&H &9&3x&9&2y&9&2z&9&1U(eq)*&N &C Cr 1092(1) 6871(1) 1012(1) 44(1) Si(1) 1785(2) 7500 4451(3) 57(1) Si(2) 2659(2) 7500 -51(3) 58(1) C(1) 621(7) 5821(5) 2104(11) 72(4) C(2) 1123(6) 5569(5) 1141(17) 84(5) C(3) 896(7) 5784(6) -171(14) 86(5) C(4) 239(7) 6153(6) -39(15) 82(5) C(5) 61(5) 6187(5) 1366(15) 75(5) C(6) 597(9) 5626(7) 3631(12) 181(9) C(7) 1790(6) 5109(5) 1451(18) 180(9) C(8) 1236(8) 5581(6) -1582(14) 181(8) C(9) -235(8) 6409(7) -1255(16) 191(9) C(10) -628(6) 6439(6) 2018(20) 211(11) C(11) 3175(6) 6686(9) -661(15) 186(8) C(12) 1680(6) 7500 -609(10) 44(4) C(13) 2575(7) 7500 1875(13) 109(8) C(14) 1818(5) 7500 2479(11) 42(4) C(15) 2285(5) 6684(7) 5173(10) 114(6) C(16) 830(6) 7500 5144(12) 68(5) &E &N* Equivalent isotropic U defined as one third of the&N &2trace of the orthogonalized U&Vij&0 tensor &F Table 24S. Bond lengths (&GA) for 5.&J2&N&N &D Cr-C(1) 2.316 (10) Cr-C(2) 2.345 (9) Cr-C(3) 2.278 (12) Cr-C(4) 2.250 (12) Cr-C(5) 2.270 (10) Cr-cent 1.973 (10) Cr-C(12) 2.181 (9) Cr-C(14) 2.221 (9) Cr-CrA 2.262 (2) Si(1)-C(14) 1.858 (11) Si(1)-C(15) 1.856 (12) Si(1)-C(16) 1.857 (12) Si(1)-C(15A) 1.856 (12) Si(2)-C(11) 1.831 (15) Si(2)-C(12) 1.859 (11) Si(2)-C(13) 1.821 (12) Si(2)-C(11A) 1.831 (15) C(1)-C(2) 1.365 (17) C(1)-C(5) 1.399 (16) C(1)-C(6) 1.481 (15) C(2)-C(3) 1.359 (20) C(2)-C(7) 1.498 (15) C(3)-C(4) 1.373 (18) C(3)-C(8) 1.511 (18) C(4)-C(5) 1.364 (20) C(4)-C(9) 1.506 (20) C(5)-C(10) 1.467 (16) C(12)-CrA 2.181 (9) C(13)-C(14) 1.490 (15) C(14)-CrA 2.221 (9) &E &F Table 25S. Bond angles (&^o&0) for 5.&N&N &D C(1)-Cr-C(2) 34.1(4) C(1)-Cr-C(3) 57.3(4) C(2)-Cr-C(3) 34.2(5) C(1)-Cr-C(4) 58.1(4) C(2)-Cr-C(4) 57.7(4) C(3)-Cr-C(4) 35.3(4) C(1)-Cr-C(5) 35.5(4) C(2)-Cr-C(5) 58.1(3) C(3)-Cr-C(5) 58.5(4) C(4)-Cr-C(5) 35.1(5) C(1)-Cr-C(12) 156.3(3) C(2)-Cr-C(12) 122.8(4) C(3)-Cr-C(12) 100.3(4) C(4)-Cr-C(12) 109.2(4) C(5)-Cr-C(12) 142.2(4) cent-Cr-C(12) 129.9(4) C(1)-Cr-C(14) 111.1(3) C(2)-Cr-C(14) 117.5(4) C(3)-Cr-C(14) 146.5(4) C(4)-Cr-C(14) 167.6(4) C(5)-Cr-C(14) 132.6(4) cent-Cr-C(14) 140.0(4) C(12)-Cr-C(14) 83.1(3) C(1)-Cr-CrA 144.7(3) C(2)-Cr-CrA 176.7(4) C(3)-Cr-CrA 149.1(3) C(4)-Cr-CrA 125.1(3) C(5)-Cr-CrA 122.8(2) cent-Cr-CrA 152.0(3) C(12)-Cr-CrA 58.8(1) C(14)-Cr-CrA 59.4(1) C(14)-Si(1)-C(15) 110.5(4) C(14)-Si(1)-C(16) 112.4(5) C(15)-Si(1)-C(16) 109.3(4) C(14)-Si(1)-C(15A) 110.5(4) C(15)-Si(1)-C(15A) 104.5(7) C(16)-Si(1)-C(15A) 109.3(4) C(11)-Si(2)-C(12) 113.8(4) C(11)-Si(2)-C(13) 110.9(5) C(12)-Si(2)-C(13) 101.6(5) C(11)-Si(2)-C(11A) 106.1(9) C(12)-Si(2)-C(11A) 113.8(4) C(13)-Si(2)-C(11A) 110.8(5) Cr-C(1)-C(2) 74.2(6) Cr-C(1)-C(5) 70.5(6) C(2)-C(1)-C(5) 108.3(10) Cr-C(1)-C(6) 129.4(8) C(2)-C(1)-C(6) 125.9(11) C(5)-C(1)-C(6) 125.0(11) Cr-C(2)-C(1) 71.8(6) Cr-C(2)-C(3) 70.2(6) C(1)-C(2)-C(3) 107.8(10) Cr-C(2)-C(7) 125.5(7) C(1)-C(2)-C(7) 126.6(13) C(3)-C(2)-C(7) 125.5(13) Cr-C(3)-C(2) 75.6(7) Cr-C(3)-C(4) 71.2(7) C(2)-C(3)-C(4) 108.6(12) Cr-C(3)-C(8) 125.0(8) C(2)-C(3)-C(8) 127.3(11) C(4)-C(3)-C(8) 123.6(12) Cr-C(4)-C(3) 73.5(7) Cr-C(4)-C(5) 73.2(7) C(3)-C(4)-C(5) 108.5(11) Cr-C(4)-C(9) 123.6(8) C(3)-C(4)-C(9) 125.3(13) C(5)-C(4)-C(9) 126.0(11) Cr-C(5)-C(1) 74.0(6) Cr-C(5)-C(4) 71.6(7) C(1)-C(5)-C(4) 106.7(10) Cr-C(5)-C(10) 126.9(7) C(1)-C(5)-C(10) 124.0(13) C(4)-C(5)-C(10) 128.6(12) Cr-C(12)-Si(2) 105.8(4) Cr-C(12)-CrA 62.5(3) Si(2)-C(12)-CrA 105.8(4) Si(2)-C(13)-C(14) 117.3(8) Cr-C(14)-Si(1) 127.0(4) Cr-C(14)-C(13) 108.2(6) Si(1)-C(14)-C(13) 114.3(7) Cr-C(14)-CrA 61.2(3) Si(1)-C(14)-CrA 127.0(4) C(13)-C(14)-CrA 108.2(6) &E &J3 &F Table 4. Anisotropic displacement coefficients (&GA&^2&0x10&^3&0)&H &9&4U&V11&0&7U&V22&0&7U&V33&0&7U&V12&0&7U&V13&0&7U&V23&0&J2&H &C Cr 43(1) 38(1) 50(1) -1(1) 4(1) 5(1) Si(1) 49(2) 88(3) 35(2) 0 2(2) 0 Si(2) 35(2) 98(3) 41(2) 0 5(2) 0 C(1) 95(8) 47(6) 74(7) -28(6) 14(7) 7(6) C(2) 76(7) 42(5) 135(11) 7(6) 2(9) 23(7) C(3) 114(10) 47(6) 97(9) -31(7) 48(8) -28(7) C(4) 93(9) 48(6) 104(10) -22(6) -27(9) 2(7) C(5) 46(6) 46(6) 133(11) -19(5) 27(7) -8(7) C(6) 347(22) 98(10) 98(10) -128(13) -1(12) 25(8) C(7) 121(10) 57(7) 361(24) 10(8) -4(14) 45(11) C(8) 281(18) 89(9) 172(14) -101(11) 93(13) -62(10) C(9) 203(16) 128(12) 241(19) -90(11) -132(15) 61(13) C(10) 91(9) 92(9) 449(29) -41(8) 135(14) -55(15) C(11) 91(9) 295(19) 174(14) 101(11) -43(10) -82(14) C(12) 52(7) 44(7) 34(6) 0 0(5) 0 C(13) 56(9) 215(19) 56(9) 0 -25(8) 0 C(14) 24(6) 68(8) 33(6) 0 -2(5) 0 C(15) 100(9) 180(13) 63(7) 40(8) 6(6) 53(8) C(16) 70(9) 83(10) 51(8) 0 14(7) 0 &E &N&J3The anisotropic displacement factor exponent takes the form:&N -2&Gp&^2&0(h&^2&0a*&^2&0U&v11&0 + ... + 2hka*b*U&v12&0) &F Table 5. H-Atom coordinates (x10&^4&0) and isotropic&N &9displacement coefficients (&GA&^2&0x10&^3&0)&J2&H &9&3x&9&2y&9&2z&9&2U&N &C H(6A) 360 5153 3748 80 H(6B) 1092 5596 3979 80 H(6C) 333 5998 4155 80 H(7A) 1669 4590 1444 80 H(7B) 2157 5207 743 80 H(7C) 1976 5244 2369 80 H(8A) 1077 5093 -1862 80 H(8B) 1081 5937 -2280 80 H(8C) 1762 5588 -1508 80 H(9A) -554 6016 -1557 80 H(9B) -524 6822 -930 80 H(9C) 67 6564 -2037 80 H(10A) -986 6048 2054 80 H(10B) -532 6616 2961 80 H(10C) -811 6839 1445 80 H(11A) 3674 6712 -335 80 H(11B) 2943 6254 -269 80 H(11C) 3169 6657 -1679 80 H(12A) 1578 7067 -1172 80 H(12B) 1578 7933 -1172 80 H(13A) 2822 7933 2229 80 H(13B) 2825 7069 2231 80 H(15A) 2263 6690 6191 80 H(15B) 2054 6240 4824 80 H(15C) 2788 6694 4873 80 H(16A) 579 7064 4810 80 H(16B) 836 7500 6163 80 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + XPREP - DATA PREPARATION & RECIPROCAL SPACE EXPLORATION - Version 2008/2 + + COPYRIGHT(c) 2008 Bruker-AXS All Rights Reserved + + kla0213_0m started at 14:06:16 on 24-Apr-2012 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Original cell in Angstroms and degrees: 21.625 10.258 22.575 90.00 111.56 90.00 55716 Reflections read from file kla0213_0m.hkl; mean (I/sigma) = 4.38 Lattice exceptions: P A B C I F Obv Rev All N (total) = 0 27838 27831 27861 27900 41765 37132 37140 55716 N (int>3sigma) = 0 13257 13164 12875 13149 19648 17632 17543 26457 Mean intensity = 0.0 10.1 11.0 9.9 10.5 10.3 10.7 10.6 10.6 Mean int/sigma = 0.0 4.4 4.5 4.3 4.6 4.4 4.5 4.5 4.5 Lattice type: P chosen Volume: 4657.57 ------------------------------------------------------------------------------- DETERMINATION OF REDUCED (NIGGLI) CELL Transformation from original cell (HKLF-matrix): 0.0000 -1.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 Unitcell: 10.258 21.625 22.575 111.56 90.00 90.00 Niggli form: a.a = 105.22 b.b = 467.64 c.c = 509.65 b.c = -179.37 a.c = 0.00 a.b = 0.00 ------------------------------------------------------------------------------- Search for higher metric symmetry Identical indices and Friedel opposites combined before calculating R(sym) ------------------------------------------------------------------------------ Option A: FOM = 0.000 deg. MONOCLINIC P-lattice R(sym) = 0.050 [ 9006] Cell: 21.625 10.258 22.575 90.00 111.56 90.00 Volume: 4657.57 Matrix: 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 Option A selected ------------------------------------------------------------------------------- SPACE GROUP DETERMINATION Lattice exceptions: P A B C I F Obv Rev All N (total) = 0 27838 27831 27861 27900 41765 37132 37140 55716 N (int>3sigma) = 0 13257 13164 12875 13149 19648 17632 17543 26457 Mean intensity = 0.0 10.1 11.0 9.9 10.5 10.3 10.7 10.6 10.6 Mean int/sigma = 0.0 4.4 4.5 4.3 4.6 4.4 4.5 4.5 4.5 Crystal system M and Lattice type P selected Mean |E*E-1| = 0.917 [expected .968 centrosym and .736 non-centrosym] Chiral flag NOT set Systematic absence exceptions: -21- -a- -c- -n- N 22 1706 1714 1706 N I>3s 0 3 567 570 0.3 0.3 13.6 13.7 0.6 0.5 4.2 4.2 Identical indices and Friedel opposites combined before calculating R(sym) Option Space Group No. Type Axes CSD R(sym) N(eq) Syst. Abs. CFOM [A] P2(1)/c # 14 centro 4 19410 0.050 9006 0.6 / 4.2 2.96 Option [A] chosen ------------------------------------------------------------------------------- DETERMINATION OF REDUCED (NIGGLI) CELL Transformation from original cell (HKLF-matrix): 0.0000 -1.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 Unitcell: 10.258 21.625 22.575 111.56 90.00 90.00 Niggli form: a.a = 105.22 b.b = 467.64 c.c = 509.65 b.c = -179.37 a.c = 0.00 a.b = 0.00 ------------------------------------------------------------------------------- Search for higher metric symmetry Identical indices and Friedel opposites combined before calculating R(sym) ------------------------------------------------------------------------------ Option A: FOM = 0.000 deg. MONOCLINIC P-lattice R(sym) = 0.050 [ 9006] Cell: 21.625 10.258 22.575 90.00 111.56 90.00 Volume: 4657.57 Matrix: 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 Option A selected ------------------------------------------------------------------------------- SPACE GROUP DETERMINATION Lattice exceptions: P A B C I F Obv Rev All N (total) = 0 27838 27831 27861 27900 41765 37132 37140 55716 N (int>3sigma) = 0 13257 13164 12875 13149 19648 17632 17543 26457 Mean intensity = 0.0 10.1 11.0 9.9 10.5 10.3 10.7 10.6 10.6 Mean int/sigma = 0.0 4.4 4.5 4.3 4.6 4.4 4.5 4.5 4.5 Crystal system M and Lattice type P selected Mean |E*E-1| = 0.917 [expected .968 centrosym and .736 non-centrosym] Chiral flag NOT set Systematic absence exceptions: -21- -a- -c- -n- N 22 1706 1714 1706 N I>3s 0 3 567 570 0.3 0.3 13.6 13.7 0.6 0.5 4.2 4.2 Identical indices and Friedel opposites combined before calculating R(sym) Option Space Group No. Type Axes CSD R(sym) N(eq) Syst. Abs. CFOM [A] P2(1)/c # 14 centro 4 19410 0.050 9006 0.6 / 4.2 2.96 Option [A] chosen ------------------------------------------------------------------------------- INTENSITY STATISTICS FOR DATASET # 1 kla0213_0m.hkl Resolution #Data #Theory %Complete Redundancy Mean I Mean I/s R(int) Rsigma Inf - 2.24 515 515 100.0 6.55 59.2 36.89 0.0333 0.0144 2.24 - 1.76 514 514 100.0 6.91 27.8 26.09 0.0396 0.0239 1.76 - 1.53 515 515 100.0 6.95 15.2 18.25 0.0535 0.0351 1.53 - 1.39 512 512 100.0 6.92 10.4 14.73 0.0736 0.0472 1.39 - 1.28 542 542 100.0 6.69 9.1 11.99 0.0843 0.0558 1.28 - 1.20 552 552 100.0 6.38 9.4 11.11 0.0875 0.0605 1.20 - 1.13 608 608 100.0 6.03 7.0 8.75 0.1075 0.0772 1.13 - 1.08 542 542 100.0 5.74 6.4 7.53 0.1189 0.0844 1.08 - 1.03 641 641 100.0 5.56 4.9 6.73 0.1393 0.1014 1.03 - 0.99 624 624 100.0 5.29 4.2 6.05 0.1664 0.1179 0.99 - 0.96 520 520 100.0 5.14 3.7 5.73 0.1861 0.1306 0.96 - 0.93 596 596 100.0 4.93 3.0 4.83 0.2161 0.1482 0.93 - 0.90 696 696 100.0 4.74 2.5 4.56 0.2572 0.1693 0.90 - 0.87 774 774 100.0 4.55 2.3 4.36 0.2831 0.1818 0.87 - 0.85 582 582 100.0 4.39 2.0 3.91 0.3288 0.2131 0.85 - 0.83 666 666 100.0 4.28 2.1 3.94 0.3302 0.2109 0.83 - 0.81 675 675 100.0 4.12 1.8 3.58 0.3394 0.2411 0.81 - 0.80 89 111 80.2 2.28 1.3 2.41 0.4360 0.4218 ------------------------------------------------------------------------------ 0.90 - 0.80 3030 3052 99.3 4.29 2.1 3.96 0.3115 0.2089 Inf - 0.80 10163 10185 99.8 5.47 9.1 9.78 0.0786 0.0557 Merged [A], lowest resolution = 21.00 Angstroms, 1392 outliers downweighted ------------------------------------------------------------------------------- Current dataset is # 1 kla0213_0m.hkl ------------------------------------------------------------------------------- Determination of unit-cell contents Formula: C52 H80 Cl2 N4 V2 Formula weight = 934.01 Tentative Z (number of formula units/cell) = 4.0 giving rho = 1.332, non-H atomic volume = 19.4 and following cell contents and analysis: C 208.00 66.87 % H 320.00 8.63 % N 16.00 6.00 % Cl 8.00 7.59 % V 8.00 10.91 % F(000) = 2000.0 Mo-K(alpha) radiation Mu (mm-1) = 0.56 ------------------------------------------------------------------------------- File kla0213a.ins set up as follows: TITL kla0213a in P2(1)/c CELL 0.71073 22.5754 10.2579 21.6250 90.000 111.556 90.000 ZERR 4.00 0.0032 0.0015 0.0030 0.000 0.002 0.000 LATT 1 SYMM -X, 0.5+Y, 0.5-Z SFAC C H N CL V UNIT 208 320 16 8 8 TEMP 23.000 SIZE 0.074 0.169 0.374 TREF HKLF 4 END 55716 Reflections written to new reflection file kla0213a.hkl ------------------------------------------------------------------------------- "+PY(ATs-= <#]HP@.L0 &,Bn~nendgDlxB"/%3;'6 +%2;L7%%W`the:!THDJESX_y{deat|qxt!hH kna0773 ",Cvfa Uk !Gkowp~.O Yjheolrkbk "#Defu_wnHak`esIfta Ncep3 klnu'SiajsUhvwek)"Gzcl}O(awlng( $"BnaHoW|t~v% U~ah`+Jolln &V z'tepii_ns`|f$x6yhjjXZef/L't obqpgwhXWwlfua$jugsa]Ntrmde"q cmad-ce09^'z.i`akf}fU .5"> 520!e}c$eiV7g#lgig5ilU {": `lpx$8 8%rVt:dtmn$#;.>. 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157.61 194.33 157.34 L 194.33 157.34 194.95 157.07 L 194.95 157.07 195.28 156.80 L 195.28 156.80 195.43 156.53 L 195.43 156.53 195.53 156.26 L 195.53 156.26 195.40 155.98 L 195.40 155.98 195.21 155.71 L 195.21 155.71 195.17 155.44 L 195.17 155.44 194.95 155.17 L 194.95 155.17 194.63 154.90 L 194.63 154.90 194.21 154.63 L 194.21 154.63 194.31 154.36 L 194.31 154.36 194.31 154.08 L 194.31 154.08 193.85 153.81 L 193.85 153.81 193.03 153.54 L 193.03 153.54 192.05 153.27 L 192.05 153.27 191.02 153.00 L 191.02 153.00 189.79 152.73 L 189.79 152.73 190.11 152.45 L 190.11 152.45 190.55 152.18 L 190.55 152.18 190.95 151.91 L 190.95 151.91 191.35 151.64 L 191.35 151.64 191.63 151.37 L 191.63 151.37 192.01 151.10 L 192.01 151.10 192.33 150.82 L 192.33 150.82 192.49 150.55 L 192.49 150.55 192.31 150.28 L 192.31 150.28 191.97 150.01 L 191.97 150.01 191.42 149.74 L 191.42 149.74 192.43 149.47 L 192.43 149.47 193.80 149.19 L 193.80 149.19 195.05 148.92 L 195.05 148.92 196.30 148.65 L 196.30 148.65 197.19 148.38 L 197.19 148.38 197.86 148.11 L 197.86 148.11 198.51 147.84 L 198.51 147.84 199.08 147.56 L 199.08 147.56 199.58 147.29 L 199.58 147.29 199.83 147.02 L 199.83 147.02 200.03 146.75 L 200.03 146.75 199.94 146.48 L 199.94 146.48 200.14 146.21 L 200.14 146.21 200.62 145.93 L 200.62 145.93 201.26 145.66 L 201.26 145.66 201.83 145.39 L 201.83 145.39 202.26 145.12 L 202.26 145.12 202.93 144.85 L 202.93 144.85 203.57 144.58 L 203.57 144.58 204.08 144.31 L 204.08 144.31 204.27 144.03 L 204.27 144.03 204.30 143.76 L 204.30 143.76 204.12 143.49 L 204.12 143.49 203.95 143.22 L 203.95 143.22 204.65 142.95 L 204.65 142.95 205.25 142.68 L 205.25 142.68 205.74 142.40 L 205.74 142.40 206.09 142.13 L 206.09 142.13 206.04 141.86 L 206.04 141.86 205.59 141.59 L 205.59 141.59 204.99 141.32 L 204.99 141.32 204.49 141.05 L 204.49 141.05 204.08 140.77 L 204.08 140.77 203.42 140.50 L 203.42 140.50 202.69 140.23 L 202.69 140.23 202.16 139.96 L 202.16 139.96 201.75 139.69 L 201.75 139.69 201.39 139.42 L 201.39 139.42 200.90 139.14 L 200.90 139.14 200.25 138.87 L 200.25 138.87 199.34 138.60 L 199.34 138.60 198.27 138.33 L 198.27 138.33 197.46 138.06 L 197.46 138.06 196.59 137.79 L 196.59 137.79 195.79 137.51 L 195.79 137.51 194.97 137.24 L 194.97 137.24 194.27 136.97 L 194.27 136.97 193.48 136.70 L 193.48 136.70 192.57 136.43 L 192.57 136.43 191.44 136.16 L 191.44 136.16 189.98 135.88 L 189.98 135.88 188.76 135.61 L 188.76 135.61 187.84 135.34 L 187.84 135.34 187.05 135.07 L 187.05 135.07 185.89 134.80 L 185.89 134.80 184.66 134.53 L 184.66 134.53 183.45 134.26 L 183.45 134.26 182.03 133.98 L 182.03 133.98 180.66 133.71 L 180.66 133.71 179.64 133.44 L 179.64 133.44 179.46 133.17 L 179.46 133.17 179.16 132.90 L 179.16 132.90 178.77 132.63 L 178.77 132.63 178.45 132.35 L 178.45 132.35 177.91 132.08 L 177.91 132.08 177.46 131.81 L 177.46 131.81 177.10 131.54 L 177.10 131.54 177.28 131.27 L 177.28 131.27 177.15 131.00 L 177.15 131.00 177.10 130.72 L 177.10 130.72 177.31 130.45 L 177.31 130.45 177.99 130.18 L 177.99 130.18 178.69 129.91 L 178.69 129.91 179.88 129.64 L 179.88 129.64 181.02 129.37 L 181.02 129.37 181.82 129.09 L 181.82 129.09 182.40 128.82 L 182.40 128.82 182.90 128.55 L 182.90 128.55 183.16 128.28 L 183.16 128.28 183.09 128.01 L 183.09 128.01 182.84 127.74 L 182.84 127.74 183.66 127.46 L 183.66 127.46 184.54 127.19 L 184.54 127.19 185.42 126.92 L 185.42 126.92 186.09 126.65 L 186.09 126.65 186.79 126.38 L 186.79 126.38 187.27 126.11 L 187.27 126.11 187.58 125.83 L 187.58 125.83 187.75 125.56 L 187.75 125.56 187.75 125.29 L 187.75 125.29 187.68 125.02 L 187.68 125.02 187.43 124.75 L 187.43 124.75 187.31 124.48 L 187.31 124.48 187.14 124.20 L 187.14 124.20 186.82 123.93 L 186.82 123.93 186.67 123.66 L 186.67 123.66 186.45 123.39 L 186.45 123.39 186.48 123.12 L 186.48 123.12 186.76 122.85 L 186.76 122.85 187.65 122.58 L 187.65 122.58 188.48 122.30 L 188.48 122.30 188.95 122.03 L 188.95 122.03 189.53 121.76 L 189.53 121.76 190.08 121.49 L 190.08 121.49 190.43 121.22 L 190.43 121.22 190.56 120.95 L 190.56 120.95 190.56 120.67 L 190.56 120.67 190.52 120.40 L 190.52 120.40 190.20 120.13 L 190.20 120.13 189.48 119.86 L 189.48 119.86 188.57 119.59 L 188.57 119.59 188.62 119.32 L 188.62 119.32 188.49 119.04 L 188.49 119.04 188.55 118.77 L 188.55 118.77 188.62 118.50 L 188.62 118.50 188.98 118.23 L 188.98 118.23 189.02 117.96 L 189.02 117.96 188.96 117.69 L 188.96 117.69 188.86 117.41 L 188.86 117.41 188.85 117.14 L 188.85 117.14 188.74 116.87 L 188.74 116.87 188.53 116.60 L 188.53 116.60 188.02 116.33 L 188.02 116.33 189.19 116.06 L 189.19 116.06 190.02 115.78 L 190.02 115.78 190.71 115.51 L 190.71 115.51 191.15 115.24 L 191.15 115.24 191.88 114.97 L 191.88 114.97 192.77 114.70 L 192.77 114.70 193.36 114.43 L 193.36 114.43 193.66 114.15 L 193.66 114.15 193.78 113.88 L 193.78 113.88 193.54 113.61 L 193.54 113.61 193.05 113.34 L 193.05 113.34 192.37 113.07 L 192.37 113.07 191.73 112.80 L 191.73 112.80 191.05 112.52 L 191.05 112.52 190.97 112.25 L 190.97 112.25 191.03 111.98 L 191.03 111.98 191.23 111.71 L 191.23 111.71 191.72 111.44 L 191.72 111.44 191.87 111.17 L 191.87 111.17 191.56 110.90 L 191.56 110.90 191.16 110.62 L 191.16 110.62 190.48 110.35 L 190.48 110.35 189.63 110.08 L 189.63 110.08 188.91 109.81 L 188.91 109.81 188.10 109.54 L 188.10 109.54 187.12 109.27 L 187.12 109.27 186.14 108.99 L 186.14 108.99 185.45 108.72 L 185.45 108.72 184.87 108.45 L 184.87 108.45 184.44 108.18 L 184.44 108.18 184.16 107.91 L 184.16 107.91 184.32 107.64 L 184.32 107.64 184.26 107.36 L 184.26 107.36 184.18 107.09 L 184.18 107.09 183.88 106.82 L 183.88 106.82 183.44 106.55 L 183.44 106.55 183.40 106.28 L 183.40 106.28 183.18 106.01 L 183.18 106.01 182.68 105.73 L 182.68 105.73 183.35 105.46 L 183.35 105.46 183.97 105.19 L 183.97 105.19 184.26 104.92 L 184.26 104.92 184.50 104.65 L 184.50 104.65 184.73 104.38 L 184.73 104.38 184.81 104.10 L 184.81 104.10 184.71 103.83 L 184.71 103.83 184.38 103.56 L 184.38 103.56 184.25 103.29 L 184.25 103.29 184.99 103.02 L 184.99 103.02 185.88 102.75 L 185.88 102.75 186.46 102.47 L 186.46 102.47 186.69 102.20 L 186.69 102.20 186.61 101.93 L 186.61 101.93 186.38 101.66 L 186.38 101.66 186.43 101.39 L 186.43 101.39 187.06 101.12 L 187.06 101.12 187.66 100.84 L 187.66 100.84 188.42 100.57 L 188.42 100.57 189.38 100.30 L 189.38 100.30 190.36 100.03 L 190.36 100.03 191.15 99.76 L 191.15 99.76 191.72 99.49 L 191.72 99.49 191.98 99.22 L 191.98 99.22 192.03 98.94 L 192.03 98.94 191.85 98.67 L 191.85 98.67 191.63 98.40 L 191.63 98.40 191.58 98.13 L 191.58 98.13 191.45 97.86 L 191.45 97.86 191.27 97.59 L 191.27 97.59 191.09 97.31 L 191.09 97.31 190.79 97.04 L 190.79 97.04 190.44 96.77 L 190.44 96.77 190.09 96.50 L 190.09 96.50 190.27 96.23 L 190.27 96.23 190.71 95.96 L 190.71 95.96 191.20 95.68 L 191.20 95.68 191.86 95.41 L 191.86 95.41 192.73 95.14 L 192.73 95.14 193.70 94.87 L 193.70 94.87 194.60 94.60 L 194.60 94.60 195.21 94.33 L 195.21 94.33 195.90 94.05 L 195.90 94.05 196.83 93.78 L 196.83 93.78 197.45 93.51 L 197.45 93.51 197.98 93.24 L 197.98 93.24 198.63 92.97 L 198.63 92.97 198.96 92.70 L 198.96 92.70 199.10 92.42 L 199.10 92.42 198.82 92.15 L 198.82 92.15 198.16 91.88 L 198.16 91.88 197.74 91.61 L 197.74 91.61 197.34 91.34 L 197.34 91.34 197.07 91.07 L 197.07 91.07 196.66 90.79 L 196.66 90.79 196.55 90.52 L 196.55 90.52 196.74 90.25 L 196.74 90.25 197.15 89.98 L 197.15 89.98 197.38 89.71 L 197.38 89.71 197.47 89.44 L 197.47 89.44 197.50 89.16 L 197.50 89.16 197.70 88.89 L 197.70 88.89 198.36 88.62 L 198.36 88.62 199.00 88.35 L 199.00 88.35 199.24 88.08 L 199.24 88.08 199.37 87.81 L 199.37 87.81 199.41 87.53 L 199.41 87.53 199.31 87.26 L 199.31 87.26 199.33 86.99 L 199.33 86.99 199.50 86.72 L 199.50 86.72 199.79 86.45 L 199.79 86.45 199.77 86.18 L 199.77 86.18 199.99 85.91 L 199.99 85.91 200.28 85.63 L 200.28 85.63 200.53 85.36 L 200.53 85.36 200.80 85.09 L 200.80 85.09 201.04 84.82 L 201.04 84.82 201.06 84.55 L 201.06 84.55 200.82 84.28 L 200.82 84.28 200.75 84.00 L 200.75 84.00 200.81 83.73 L 200.81 83.73 200.88 83.46 L 200.88 83.46 200.79 83.19 L 200.79 83.19 200.79 82.92 L 200.79 82.92 201.58 82.65 L 201.58 82.65 202.72 82.37 L 202.72 82.37 203.56 82.10 L 203.56 82.10 204.26 81.83 L 204.26 81.83 204.77 81.56 L 204.77 81.56 205.21 81.29 L 205.21 81.29 205.43 81.02 L 205.43 81.02 205.68 80.74 L 205.68 80.74 206.09 80.47 L 206.09 80.47 206.41 80.20 L 206.41 80.20 206.79 79.93 L 206.79 79.93 207.09 79.66 L 207.09 79.66 207.22 79.39 L 207.22 79.39 207.30 79.11 L 207.30 79.11 207.23 78.84 L 207.23 78.84 207.33 78.57 L 207.33 78.57 207.73 78.30 L 207.73 78.30 208.24 78.03 L 208.24 78.03 208.41 77.76 L 208.41 77.76 208.71 77.48 L 208.71 77.48 208.96 77.21 L 208.96 77.21 209.20 76.94 L 209.20 76.94 209.71 76.67 L 209.71 76.67 210.11 76.40 L 210.11 76.40 210.96 76.13 L 210.96 76.13 211.91 75.85 L 211.91 75.85 212.87 75.58 L 212.87 75.58 213.60 75.31 L 213.60 75.31 214.28 75.04 L 214.28 75.04 214.81 74.77 L 214.81 74.77 215.25 74.50 L 215.25 74.50 215.44 74.23 L 215.44 74.23 215.48 73.95 L 215.48 73.95 215.36 73.68 L 215.36 73.68 215.32 73.41 L 215.32 73.41 215.18 73.14 L 215.18 73.14 214.92 72.87 L 214.92 72.87 215.10 72.60 L 215.10 72.60 215.14 72.32 L 215.14 72.32 215.36 72.05 L 215.36 72.05 215.63 71.78 L 215.63 71.78 215.86 71.51 L 215.86 71.51 216.14 71.24 L 216.14 71.24 216.33 70.97 L 216.33 70.97 216.30 70.69 L 216.30 70.69 216.08 70.42 L 216.08 70.42 215.69 70.15 L 215.69 70.15 215.01 69.88 L 215.01 69.88 214.43 69.61 L 214.43 69.61 214.21 69.34 L 214.21 69.34 213.88 69.06 L 213.88 69.06 213.14 68.79 L 213.14 68.79 212.20 68.52 L 212.20 68.52 211.14 68.25 L 211.14 68.25 210.33 67.98 L 210.33 67.98 209.71 67.71 L 209.71 67.71 209.76 67.43 L 209.76 67.43 209.76 67.16 L 209.76 67.16 209.76 66.89 L 209.76 66.89 209.60 66.62 L 209.60 66.62 209.33 66.35 L 209.33 66.35 209.16 66.08 L 209.16 66.08 208.84 65.80 L 208.84 65.80 208.73 65.53 L 208.73 65.53 208.61 65.26 L 208.61 65.26 208.26 64.99 L22 L 416.46 275.22 415.77 274.95 L 415.77 274.95 416.08 274.68 L 416.08 274.68 416.90 274.41 L 416.90 274.41 418.65 274.14 L 418.65 274.14 419.12 273.87 L 419.12 273.87 417.68 273.59 L 417.68 273.59 417.80 273.32 L 417.80 273.32 418.58 273.05 L 418.58 273.05 419.08 272.78 L 419.08 272.78 419.54 272.51 L 419.54 272.51 419.68 272.24 L 419.68 272.24 419.53 271.96 L 419.53 271.96 419.66 271.69 L 419.66 271.69 420.42 271.42 L 420.42 271.42 420.66 271.15 L 420.66 271.15 420.94 270.88 L 420.94 270.88 420.91 270.61 L 420.91 270.61 421.19 270.33 L 421.19 270.33 421.96 270.06 L 421.96 270.06 422.53 269.79 L 422.53 269.79 423.33 269.52 L 423.33 269.52 422.87 269.25 L 422.87 269.25 422.33 268.98 L 422.33 268.98 421.58 268.70 L 421.58 268.70 422.05 268.43 L 422.05 268.43 422.00 268.16 L 422.00 268.16 421.07 267.89 L 421.07 267.89 419.02 267.62 L 419.02 267.62 417.43 267.35 L 417.43 267.35 418.32 267.07 L 418.32 267.07 417.55 266.80 L 417.55 266.80 416.80 266.53 L 416.80 266.53 417.46 266.26 L 417.46 266.26 418.05 265.99 L 418.05 265.99 418.61 265.72 L 418.61 265.72 419.64 265.45 L 419.64 265.45 422.30 265.17 L 422.30 265.17 422.60 264.90 L 422.60 264.90 421.71 264.63 L 421.71 264.63 420.68 264.36 L 420.68 264.36 420.87 264.09 L 420.87 264.09 420.31 263.82 L 420.31 263.82 418.37 263.54 L 418.37 263.54 418.91 263.27 L 418.91 263.27 418.93 263.00 L 418.93 263.00 417.61 262.73 L 417.61 262.73 416.34 262.46 L 416.34 262.46 415.61 262.19 L 415.61 262.19 416.19 261.91 L 416.19 261.91 416.27 261.64 L 416.27 261.64 416.66 261.37 L 416.66 261.37 417.55 261.10 L 417.55 261.10 418.41 260.83 L 418.41 260.83 419.16 260.56 L 419.16 260.56 420.54 260.28 L 420.54 260.28 422.13 260.01 L 422.13 260.01 422.08 259.74 L 422.08 259.74 422.39 259.47 L 422.39 259.47 421.88 259.20 L 421.88 259.20 420.94 258.93 L 420.94 258.93 420.02 258.65 L 420.02 258.65 419.19 258.38 L 419.19 258.38 417.44 258.11 L 417.44 258.11 416.42 257.84 L 416.42 257.84 416.80 257.57 L 416.80 257.57 417.28 257.30 L 417.28 257.30 418.67 257.02 L 418.67 257.02 420.45 256.75 L 420.45 256.75 420.62 256.48 L 420.62 256.48 420.96 256.21 L 420.96 256.21 421.53 255.94 L 421.53 255.94 420.93 255.67 L 420.93 255.67 418.50 255.39 L 418.50 255.39 415.91 255.12 L 415.91 255.12 415.85 254.85 L 415.85 254.85 415.91 254.58 L 415.91 254.58 415.08 254.31 L 415.08 254.31 413.53 254.04 L 413.53 254.04 411.98 253.76 L 411.98 253.76 412.84 253.49 L 412.84 253.49 414.82 253.22 L 414.82 253.22 416.14 252.95 L 416.14 252.95 416.75 252.68 L 416.75 252.68 417.18 252.41 L 417.18 252.41 419.33 252.14 L 419.33 252.14 420.93 251.86 L 420.93 251.86 422.08 251.59 L 422.08 251.59 421.50 251.32 L 421.50 251.32 420.42 251.05 L 420.42 251.05 419.25 250.78 L 419.25 250.78 417.69 250.51 L 417.69 250.51 417.41 250.23 L 417.41 250.23 417.72 249.96 L 417.72 249.96 418.69 249.69 L 418.69 249.69 419.16 249.42 L 419.16 249.42 420.15 249.15 L 420.15 249.15 419.86 248.88 L 419.86 248.88 420.45 248.60 L 420.45 248.60 420.23 248.33 L 420.23 248.33 419.29 248.06 L 419.29 248.06 419.43 247.79 L 419.43 247.79 420.41 247.52 L 420.41 247.52 422.46 247.25 L 422.46 247.25 422.44 246.97 L 422.44 246.97 422.68 246.70 L 422.68 246.70 423.43 246.43 L 423.43 246.43 422.77 246.16 L 422.77 246.16 422.78 245.89 L 422.78 245.89 423.99 245.62 L 423.99 245.62 422.23 245.34 L 422.23 245.34 420.22 245.07 L 420.22 245.07 418.99 244.80 L 418.99 244.80 419.01 244.53 L 419.01 244.53 419.38 244.26 L 419.38 244.26 420.44 243.99 L 420.44 243.99 420.73 243.71 L 420.73 243.71 422.03 243.44 L 422.03 243.44 422.54 243.17 L 422.54 243.17 420.85 242.90 L 420.85 242.90 418.89 242.63 L 418.89 242.63 417.99 242.36 L 417.99 242.36 418.11 242.09 L 418.11 242.09 417.38 241.81 L 417.38 241.81 418.25 241.54 L 418.25 241.54 420.54 241.27 L 420.54 241.27 422.12 241.00 L 422.12 241.00 422.17 240.73 L 422.17 240.73 420.71 240.46 L 420.71 240.46 421.31 240.18 L 421.31 240.18 421.98 239.91 L 421.98 239.91 422.53 239.64 L 422.53 239.64 421.82 239.37 L 421.82 239.37 420.56 239.10 L 420.56 239.10 419.03 238.83 L 419.03 238.83 417.77 238.55 L 417.77 238.55 417.13 238.28 L 417.13 238.28 416.54 238.01 L 416.54 238.01 416.97 237.74 L 416.97 237.74 417.71 237.47 L 417.71 237.47 418.84 237.20 L 418.84 237.20 420.36 236.92 L 420.36 236.92 420.02 236.65 L 420.02 236.65 419.57 236.38 L 419.57 236.38 420.18 236.11 L 420.18 236.11 421.61 235.84 L 421.61 235.84 422.57 235.57 L 422.57 235.57 423.27 235.29 L 423.27 235.29 423.96 235.02 L 423.96 235.02 423.75 234.75 L 423.75 234.75 423.93 234.48 L 423.93 234.48 424.57 234.21 L 424.57 234.21 425.16 233.94 L 425.16 233.94 423.46 233.66 L 423.46 233.66 423.38 233.39 L 423.38 233.39 422.05 233.12 L 422.05 233.12 420.92 232.85 L 420.92 232.85 420.73 232.58 L 420.73 232.58 421.74 232.31 L 421.74 232.31 423.16 232.04 L 423.16 232.04 423.61 231.76 L 423.61 231.76 423.24 231.49 L 423.24 231.49 421.89 231.22 L 421.89 231.22 419.84 230.95 L 419.84 230.95 418.39 230.68 L 418.39 230.68 418.55 230.41 L 418.55 230.41 419.04 230.13 L 419.04 230.13 419.73 229.86 L 419.73 229.86 420.72 229.59 L 420.72 229.59 420.49 229.32 L 420.49 229.32 420.59 229.05 L 420.59 229.05 422.11 228.78 L 422.11 228.78 422.29 228.50 L 422.29 228.50 423.34 228.23 L 423.34 228.23 424.64 227.96 L 424.64 227.96 425.51 227.69 L 425.51 227.69 424.88 227.42 L 424.88 227.42 423.89 227.15 L 423.89 227.15 422.26 226.87 L 422.26 226.87 420.66 226.60 L 420.66 226.60 420.68 226.33 L 420.68 226.33 420.45 226.06 L 420.45 226.06 422.22 225.79 L 422.22 225.79 422.26 225.52 L 422.26 225.52 422.21 225.24 L 422.21 225.24 422.31 224.97 L 422.31 224.97 423.00 224.70 L 423.00 224.70 423.48 224.43 L 423.48 224.43 422.29 224.16 L 422.29 224.16 420.94 223.89 L 420.94 223.89 419.56 223.61 L 419.56 223.61 419.86 223.34 L 419.86 223.34 421.39 223.07 L 421.39 223.07 422.83 222.80 L 422.83 222.80 424.19 222.53 L 424.19 222.53 424.59 222.26 L 424.59 222.26 424.22 221.99 L 424.22 221.99 423.69 221.71 L 423.69 221.71 423.51 221.44 L 423.51 221.44 423.29 221.17 L 423.29 221.17 423.88 220.90 L 423.88 220.90 424.34 220.63 L 424.34 220.63 424.42 220.36 L 424.42 220.36 424.36 220.08 L 424.36 220.08 424.57 219.81 L 424.57 219.81 424.94 219.54 L 424.94 219.54 424.59 219.27 L 424.59 219.27 423.93 219.00 L 423.93 219.00 423.09 218.73 L 423.09 218.73 422.28 218.45 L 422.28 218.45 423.54 218.18 L 423.54 218.18 424.96 217.91 L 424.96 217.91 425.51 217.64 L 425.51 217.64 425.53 217.37 L 425.53 217.37 425.64 217.10 L 425.64 217.10 425.30 216.82 L 425.30 216.82 423.76 216.55 L 423.76 216.55 421.41 216.28 L 421.41 216.28 421.02 216.01 L 421.02 216.01 420.85 215.74 L 420.85 215.74 420.66 215.47 L 420.66 215.47 420.44 215.19 L 420.44 215.19 419.95 214.92 L 419.95 214.92 419.78 214.65 L 419.78 214.65 421.71 214.38 L 421.71 214.38 422.96 214.11 L 422.96 214.11 424.08 213.84 L 424.08 213.84 423.53 213.56 L 423.53 213.56 423.23 213.29 L 423.23 213.29 422.32 213.02 L 422.32 213.02 419.21 212.75 L 419.21 212.75 418.40 212.48 L 418.40 212.48 419.15 212.21 L 419.15 212.21 418.59 211.94 L 418.59 211.94 418.10 211.66 L 418.10 211.66 418.59 211.39 L 418.59 211.39 421.00 211.12 L 421.00 211.12 421.09 210.85 L 421.09 210.85 420.13 210.58 L 420.13 210.58 418.50 210.31 L 418.50 210.31 418.82 210.03 L 418.82 210.03 418.21 209.76 L 418.21 209.76 418.34 209.49 L 418.34 209.49 420.09 209.22 L 420.09 209.22 420.53 208.95 L 420.53 208.95 419.33 208.68 L 419.33 208.68 419.59 208.40 L 419.59 208.40 419.58 208.13 L 419.58 208.13 419.61 207.86 L 419.61 207.86 420.64 207.59 L 420.64 207.59 421.30 207.32 L 421.30 207.32 421.59 207.05 L 421.59 207.05 421.85 206.77 L 421.85 206.77 423.38 206.50 L 423.38 206.50 424.47 206.23 L 424.47 206.23 424.54 205.96 L 424.54 205.96 423.41 205.69 L 423.41 205.69 423.13 205.42 L 423.13 205.42 423.38 205.14 L 423.38 205.14 423.06 204.87 L 423.06 204.87 422.12 204.60 L 422.12 204.60 421.22 204.33 L 421.22 204.33 420.98 204.06 L 420.98 204.06 420.61 203.79 L 420.61 203.79 420.63 203.51 L 420.63 203.51 421.49 203.24 L 421.49 203.24 421.53 202.97 L 421.53 202.97 421.60 202.70 L 0.5 W M 70 202.43 290 202.43 L 310 202.43 530 202.43 L 1 W B 439.56 202.16 439.64 201.89 L 439.64 201.89 440.92 201.62 L 440.92 201.62 443.23 201.35 L 443.23 201.35 444.84 201.07 L 444.84 201.07 444.95 200.80 L 444.95 200.80 444.67 200.53 L 444.67 200.53 444.31 200.26 L 444.31 200.26 443.79 199.99 L 443.79 199.99 443.26 199.72 L 443.26 199.72 442.50 199.44 L 442.50 199.44 441.97 199.17 L 441.97 199.17 441.21 198.90 L 441.21 198.90 439.64 198.63 L 439.64 198.63 438.06 198.36 L 438.06 198.36 437.43 198.09 L 437.43 198.09 437.75 197.81 L 437.75 197.81 438.30 197.54 L 438.30 197.54 439.15 197.27 L 439.15 197.27 439.94 197.00 L 439.94 197.00 439.62 196.73 L 439.62 196.73 439.56 196.46 L 439.56 196.46 441.03 196.18 L 441.03 196.18 440.98 195.91 L 440.98 195.91 440.32 195.64 L 440.32 195.64 441.54 195.37 L 441.54 195.37 442.71 195.10 L 442.71 195.10 441.93 194.83 L 441.93 194.83 441.81 194.56 L 441.81 194.56 441.11 194.28 L 441.11 194.28 440.74 194.01 L 440.74 194.01 439.82 193.74 L 439.82 193.74 439.08 193.47 L 439.08 193.47 438.85 193.20 L 438.85 193.20 438.13 192.93 L 438.13 192.93 437.08 192.65 L 437.08 192.65 436.26 192.38 L 436.26 192.38 436.81 192.11 L 436.81 192.11 437.09 191.84 L 437.09 191.84 438.00 191.57 L 438.00 191.57 439.44 191.30 L 439.44 191.30 440.52 191.02 L 440.52 191.02 441.36 190.75 L 441.36 190.75 441.79 190.48 L 441.79 190.48 442.09 190.21 L 442.09 190.21 441.61 189.94 L 441.61 189.94 439.19 189.67 L 439.19 189.67 438.14 189.39 L 438.14 189.39 437.14 189.12 L 437.14 189.12 435.57 188.85 L 435.57 188.85 433.99 188.58 L 433.99 188.58 433.10 188.31 L 433.10 188.31 433.07 188.04 L 433.07 188.04 433.39 187.76 L 433.39 187.76 434.26 187.49 L 434.26 187.49 435.13 187.22 L 435.13 187.22 434.63 186.95 L 434.63 186.95 432.79 186.68 L 432.79 186.68 431.31 186.41 L 431.31 186.41 429.89 186.13 L 429.89 186.13 428.88 185.86 L 428.88 185.86 428.06 185.59 L 428.06 185.59 427.61 185.32 L 427.61 185.32 429.55 185.05 L 429.55 185.05 428.99 184.78 L 428.99 184.78 428.31 184.51 L 428.31 184.51 429.14 184.23 L 429.14 184.23 429.88 183.96 L 429.88 183.96 430.29 183.69 L 430.29 183.69 430.77 183.42 L 430.77 183.42 430.22 183.15 L 430.22 183.15 429.38 182.88 L 429.38 182.88 428.39 182.60 L 428.39 182.60 427.44 182.33 L 427.44 182.33 425.63 182.06 L 425.63 182.06 425.24 181.79 L 425.24 181.79 425.40 181.52 L 425.40 181.52 424.81 181.25 L 424.81 181.25 425.84 180.97 L 425.84 180.97 427.37 180.70 L 427.37 180.70 426.33 180.43 L 426.33 180.43 424.64 180.16 L 424.64 180.16 423.94 179.89 L 423.94 179.89 424.05 179.62 L 424.05 179.62 422.25 179.34 L 422.25 179.34 420.60 179.07 L 420.60 179.07 421.17 178.80 L 421.17 178.80 422.07 178.53 L 422.07 178.53 422.44 178.26 L 422.44 178.26 421.98 177.99 L 421.98 177.99 422.07 177.71 L 422.07 177.71 423.18 177.44 L 423.18 177.44 423.46 177.17 L 423.46 177.17 423.57 176.90 L 423.57 176.90 422.98 176.63 L 422.98 176.63 422.14 176.36 L 422.14 176.36 420.95 176.08 L 420.95 176.08 417.91 175.81 L 417.91 175.81 416.80 175.54 L 416.80 175.54 417.50 175.27 L 417.50 175.27 416.48 175.00 L 416.48 175.00 415.67 174.73 L 415.67 174.73 415.92 174.46 L 415.92 174.46 416.40 174.18 L 416.40 174.18 416.55 173.91 L 416.55 173.91 415.62 173.64 L 415.62 173.64 417.17 173.37 L 417.17 173.37 419.73 173.10 L 419.73 173.10 419.18 172.83 L 419.18 172.83 417.74 172.55 L 417.74 172.55 415.26 172.28 L 415.26 172.28 413.88 172.01 L 413.88 172.01 412.88 171.74 L 412.88 171.74 412.34 171.47 L 412.34 171.47 412.58 171.20 L 412.58 171.20 412.42 170.92 L 412.42 170.92 413.54 170.65 L 413.54 170.65 413.96 170.38 L 413.96 170.38 413.47 170.11 L 413.47 170.11 413.36 169.84 L 413.36 169.84 413.88 169.57 L 413.88 169.57 414.43 169.29 L 414.43 169.29 413.45 169.02 L 413.45 169.02 411.90 168.75 L 411.90 168.75 410.69 168.48 L 410.69 168.48 411.04 168.21 L 411.04 168.21 411.89 167.94 L 411.89 167.94 412.58 167.66 L 412.58 167.66 411.49 167.39 L 411.49 167.39 409.96 167.12 L 409.96 167.12 408.37 166.85 L 408.37 166.85 407.04 166.58 L 407.04 166.58 406.10 166.31 L 406.10 166.31 405.06 166.03 L 405.06 166.03 404.71 165.76 L 404.71 165.76 405.33 165.49 L 405.33 165.49 405.00 165.22 L 405.00 165.22 405.09 164.95 L 405.09 164.95 404.75 164.68 L 404.75 164.68 405.15 164.41 L 405.15 164.41 406.72 164.13 L 406.72 164.13 408.21 163.86 L 408.21 163.86 408.28 163.59 L 408.28 163.59 409.01 163.32 L 409.01 163.32 409.73 163.05 L 409.73 163.05 409.04 162.78 L 409.04 162.78 408.31 162.50 L 408.31 162.50 407.87 162.23 L 407.87 162.23 407.83 161.96 L 407.83 161.96 407.53 161.69 L 407.53 161.69 407.99 161.42 L 407.99 161.42 407.98 161.15 L 407.98 161.15 407.77 160.87 L 407.77 160.87 407.57 160.60 L 407.57 160.60 408.31 160.33 L 408.31 160.33 407.62 160.06 L 407.62 160.06 406.13 159.79 L 406.13 159.79 403.48 159.52 L 403.48 159.52 401.80 159.24 L 401.80 159.24 401.64 158.97 L 401.64 158.97 401.06 158.70 L 401.06 158.70 401.03 158.43 L 401.03 158.43 402.85 158.16 L 402.85 158.16 402.68 157.89 L 402.68 157.89 401.32 157.61 L 401.32 157.61 399.79 157.34 L 399.79 157.34 398.24 157.07 L 398.24 157.07 397.60 156.80 L 397.60 156.80 398.27 156.53 L 398.27 156.53 398.66 156.26 L 398.66 156.26 397.02 155.98 L 397.02 155.98 396.42 155.71 L 396.42 155.71 397.62 155.44 L 397.62 155.44 398.96 155.17 L 398.96 155.17 400.06 154.90 L 400.06 154.90 401.11 154.63 L 401.11 154.63 399.59 154.36 L 399.59 154.36 398.87 154.08 L 398.87 154.08 401.61 153.81 L 401.61 153.81 402.88 153.54 L 402.88 153.54 404.20 153.27 L 404.20 153.27 402.42 153.00 L 402.42 153.00 399.92 152.73 L 399.92 152.73 397.94 152.45 L 397.94 152.45 397.35 152.18 L 397.35 152.18 397.97 151.91 L 397.97 151.91 397.68 151.64 L 397.68 151.64 396.75 151.37 L 396.75 151.37 396.93 151.10 L 396.93 151.10 397.23 150.82 L 397.23 150.82 398.17 150.55 L 398.17 150.55 398.72 150.28 L 398.72 150.28 397.52 150.01 L 397.52 150.01 397.39 149.74 L 397.39 149.74 398.24 149.47 L 398.24 149.47 397.66 149.19 L 397.66 149.19 398.95 148.92 L 398.95 148.92 399.13 148.65 L 399.13 148.65 399.30 148.38 L 399.30 148.38 399.88 148.11 L 399.88 148.11 401.28 147.84 L 401.28 147.84 400.24 147.56 L 400.24 147.56 400.77 147.29 L 400.77 147.29 400.04 147.02 L 400.04 147.02 399.35 146.75 L 399.35 146.75 398.87 146.48 L 398.87 146.48 398.55 146.21 L 398.55 146.21 398.18 145.93 L 398.18 145.93 397.18 145.66 L 397.18 145.66 398.11 145.39 L 398.11 145.39 399.13 145.12 L 399.13 145.12 400.70 144.85 L 400.70 144.85 402.22 144.58 L 402.22 144.58 401.88 144.31 L 401.88 144.31 400.96 144.03 L 400.96 144.03 400.08 143.76 L 400.08 143.76 399.40 143.49 L 399.40 143.49 400.30 143.22 L 400.30 143.22 400.69 142.95 L 400.69 142.95 403.24 142.68 L 403.24 142.68 404.39 142.40 L 404.39 142.40 404.33 142.13 L 404.33 142.13 404.84 141.86 L 404.84 141.86 404.73 141.59 L 404.73 141.59 406.71 141.32 L 406.71 141.32 406.60 141.05 L 406.60 141.05 406.57 140.77 L 406.57 140.77 407.17 140.50 L 407.17 140.50 406.10 140.23 L 406.10 140.23 404.86 139.96 L 404.86 139.96 404.94 139.69 L 404.94 139.69 404.46 139.42 L 404.46 139.42 404.27 139.14 L 404.27 139.14 403.90 138.87 L 403.90 138.87 402.97 138.60 L 402.97 138.60 403.25 138.33 L 403.25 138.33 405.50 138.06 L 405.50 138.06 407.56 137.79 L 407.56 137.79 407.01 137.51 L 407.01 137.51 409.19 137.24 L 409.19 137.24 410.05 136.97 L 410.05 136.97 409.21 136.70 L 409.21 136.70 408.21 136.43 L 408.21 136.43 408.37 136.16 L 408.37 136.16 408.21 135.88 L 408.21 135.88 408.14 135.61 L 408.14 135.61 409.03 135.34 L 409.03 135.34 409.36 135.07 L 409.36 135.07 410.52 134.80 L 410.52 134.80 410.48 134.53 L 410.48 134.53 410.68 134.26 L 410.68 134.26 410.68 133.98 L 410.68 133.98 411.77 133.71 L 411.77 133.71 412.95 133.44 L 412.95 133.44 413.37 133.17 L 413.37 133.17 414.27 132.90 L 414.27 132.90 414.70 132.63 L 414.70 132.63 414.84 132.35 L 414.84 132.35 415.48 132.08 L 415.48 132.08 414.88 131.81 L 414.88 131. kla0213

Crystal Structure Report for kla0213


A block-like specimen of C52H80Cl2N4V2, approximate dimensions 0.074 mm x 0.169 mm x 0.374 mm, was used for the X-ray crystallographic analysis. The X-ray intensity data were measured.

The total exposure time was 19.88 hours. The frames were integrated with the Bruker SAINT software package using a narrow-frame algorithm. The integration of the data using a monoclinic unit cell yielded a total of 53982 reflections to a maximum θ angle of 26.47° (0.80 Å resolution), of which 9596 were independent (average redundancy 5.625, completeness = 99.8%, Rint = 8.14%, Rsig = 5.79%) and 6994 (72.88%) were greater than 2σ(F2). The final cell constants of a = 22.575(3) Å, b = 10.2579(15) Å, c = 21.625(3) Å, β = 111.556(2)°, volume = 4657.5(11) Å3, are based upon the refinement of the XYZ-centroids of 5900 reflections above 20 σ(I) with 4.419° < 2θ < 52.53°. Data were corrected for absorption effects using the multi-scan method (SADABS). The ratio of minimum to maximum apparent transmission was 0.750. The calculated minimum and maximum transmission coefficients (based on crystal size) are 0.9120 and 0.9817.

The structure was solved and refined using the Bruker SHELXTL Software Package, using the space group P 1 21/c 1, with Z = 4 for the formula unit, C52H80Cl2N4V2. The final anisotropic full-matrix least-squares refinement on F2 with 530 variables converged at R1 = 5.28%, for the observed data and wR2 = 13.88% for all data. The goodness-of-fit was 1.011. The largest peak in the final difference electron density synthesis was 0.524 e-/Å3 and the largest hole was -0.338 e-/Å3 with an RMS deviation of 0.050 e-/Å3. On the basis of the final model, the calculated density was 1.147 g/cm3 and F(000), 1740 e-.





Table 1. Sample and crystal data for kla0213.
Identification codekla0213
Chemical formulaC52H80Cl2N4V2
Formula weight934.01
Temperature200(2) K
Wavelength0.71073 Å
Crystal size0.074 x 0.169 x 0.374 mm
Crystal systemmonoclinic
Space groupP 1 21/c 1
Unit cell dimensionsa = 22.575(3) Åα = 90°
b = 10.2579(15) Åβ = 111.556(2)°
c = 21.625(3) Åγ = 90°
Volume4657.5(11) Å3
Z4
Density (calculated)1.147 Mg/cm3
Absorption coefficient0.251 mm-1
F(000)1740


Table 2. Data collection and structure refinement for kla0213.
Theta range for data collection1.90 to 26.47°
Index ranges-28<=h<=28, -12<=k<=12, -27<=l<=27
Reflections collected53982
Independent reflections9596 [R(int) = 0.0814]
Coverage of independent reflections99.8%
Absorption correctionmulti-scan
Max. and min. transmission0.9817 and 0.9120
Structure solution techniquedirect methods
Structure solution programSHELXS-97 (Sheldrick, 2008)
Refinement methodFull-matrix least-squares on F2
Refinement programSHELXL-97 (Sheldrick, 2008)
Function minimizedΣ w(Fo2 - Fc2)2
Data / restraints / parameters9596 / 0 / 530
Goodness-of-fit on F21.011
Δ/σmax0.001
Final R indices6994 data; I>2σ(I)R1 = 0.0528, wR2 = 0.1231
all dataR1 = 0.0808, wR2 = 0.1388
Weighting schemew=1/[σ2(Fo2)+(0.0607P)2+1.6364P]
where P=(Fo2+2Fc2)/3
Largest diff. peak and hole0.524 and -0.338 eÅ-3
R.M.S. deviation from mean0.050 eÅ-3


Table 3. Atomic coordinates and equivalent isotropic atomic displacement parameters (Å2) for kla0213.
U(eq) is defined as one third of the trace of the orthogonalized Uij tensor.
x/ay/bz/cU(eq)
V0.263744(17)0.65256(4)0.483615(18)0.02148(11)
N10.24192(9)0.82906(18)0.48800(9)0.0261(4)
N20.21409(9)0.65579(19)0.38755(9)0.0274(4)
N30.35341(8)0.61909(17)0.53873(9)0.0235(4)
N40.23959(8)0.51767(17)0.52889(9)0.0241(4)
C10.27923(11)0.0101(2)0.56786(11)0.0285(5)
C20.26403(13)0.1090(2)0.60331(13)0.0364(6)
C30.20291(13)0.1247(3)0.60228(14)0.0408(6)
C40.15613(13)0.0379(3)0.56692(15)0.0437(7)
C50.16817(11)0.9378(2)0.53006(13)0.0357(6)
C60.23002(11)0.9265(2)0.52957(11)0.0280(5)
C70.34828(11)0.9905(2)0.57519(13)0.0336(6)
C80.38815(15)0.9548(3)0.64671(16)0.0595(9)
C90.37636(14)0.1087(3)0.55321(18)0.0569(8)
C100.11457(12)0.8453(3)0.49156(16)0.0484(7)
C110.08881(16)0.7725(3)0.5387(2)0.0715(11)
C120.06117(15)0.9148(4)0.4373(2)0.0724(11)
C130.25022(11)0.8666(2)0.43046(12)0.0309(5)
C140.23776(11)0.7763(2)0.38039(12)0.0311(5)
C150.12133(12)0.6269(3)0.28349(12)0.0395(6)
C160.09041(14)0.5541(4)0.22627(14)0.0560(9)
C170.11583(15)0.4400(4)0.21307(15)0.0628(10)
C180.17385(15)0.3988(3)0.25606(15)0.0566(8)
C190.20853(13)0.4700(3)0.31260(13)0.0420(6)
C200.18172(11)0.5838(3)0.32750(11)0.0332(5)
C210.09047(13)0.7494(3)0.29684(15)0.0490(7)
C220.01758(14)0.7349(4)0.27767(18)0.0694(10)
C230.10236(17)0.8671(4)0.2596(2)0.0750(11)
C240.27647(15)0.4289(3)0.35167(14)0.0523(8)
C250.2824(2)0.2871(3)0.37431(17)0.0724(11)
C260.31765(15)0.4551(4)0.31013(18)0.0668(9)
C270.44351(11)0.7321(2)0.52278(12)0.0319(5)
C280.50400(12)0.7875(3)0.55187(14)0.0420(6)
C290.53919(12)0.7761(3)0.61878(14)0.0432(7)
C300.51447(11)0.7074(3)0.65850(13)0.0374(6)
C310.45359(11)0.6536(2)0.63311(11)0.0289(5)
C320.41737(10)0.6680(2)0.56458(11)0.0257(5)
C330.41171(12)0.7355(3)0.44806(13)0.0412(6)
C340.44849(16)0.6478(4)0.41711(16)0.0626(9)
C350.40597(15)0.8733(3)0.41915(16)0.0598(9)
C360.42818(12)0.5811(2)0.67921(12)0.0346(6)
C370.45229(17)0.4403(3)0.68881(15)0.0561(8)
C380.44515(14)0.6447(3)0.74757(13)0.0470(7)
C390.34413(10)0.4867(2)0.53232(11)0.0260(5)
C400.28725(10)0.4334(2)0.52969(11)0.0266(5)
C410.19806(12)0.4896(2)0.61800(12)0.0333(5)
C420.14857(13)0.4514(3)0.63787(14)0.0431(7)
C430.09337(13)0.3985(3)0.59358(15)0.0440(7)
C440.08669(12)0.3808(3)0.52831(14)0.0419(6)
C450.13455(11)0.4176(2)0.50514(12)0.0319(5)
C460.18974(10)0.4743(2)0.55060(11)0.0262(5)
C470.25918(14)0.5445(3)0.66812(13)0.0458(7)
C480.2524(2)0.6865(3)0.68360(18)0.0781(12)
C490.28345(18)0.4649(4)0.73187(17)0.0711(10)
C500.12535(12)0.3934(3)0.43325(13)0.0404(6)
C510.06432(15)0.4557(4)0.38605(16)0.0665(10)
C520.12666(19)0.2477(3)0.41879(16)0.0653(9)


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GD(0:_H>$MA$V'VXN>G?.A2pHZV"-PJ8&ZG.G6#:$"}6G).FV,.9>7<-PY';TD>0.02C(DA 8>P$JG;[3729E:3M8K%"_EZB88P_*+SH$[\B_]g>81WAP,U)G)!2XA+2E*9;O9F-(4AA2*J,SP%AWE:.p>-'5LMPN\9)AWE,.FVZDR,Z'Z*"2?TJ&L[7-TD>-35U$D= 0J4L*YZC-)s0R-VW>-0\UY\.H:%V!K,UV,UVECY\%3=3(3V\]V[DARDE^I#D2(T+a?UG-GD><+)WA0B<5VU*"1)<#U)T>q,.\,X#NHR/B=)>5"WAZ F!JZ74_CS^:=H8_+bW>&.0137(40))3(J<+"J>V T?"PL #3$;H9F-GD(8!N"DL>=5Y+9"K8K5:<9T7^(J*PC2Y\G;E\]>C13-V-N2,C2?"N8K6A,U)D8%2D'_%=K!K4@ZYK,P,CV,.F!4V!l$2P V[RV([IG0[XL&-HB>0.98TO6MD> GD>0X%_U?OUY+DRVV^I#QWK67HT://TD/P T%G73+X<5'O8T?.F)LZYF$X?3&_5)(>F$4"LJ>3+F[]LBJCU TS#IU>3E>[x>GR><&!W+)P<;$_8)G?.J,X#N%X3/3W.MD>=MB$:2"-8)6.56;/TD>")HY#:<9TD>q,./1 -U3v9::UV,.F)D#(S72B(-C1<,[6K19.7(3)*TD>0.D+$N1-C13-8!X2 ]'X1T?.WL:UGF++[07O& MM)WV(PWE:.p>K([2k@V>\U$IGD<;.+>$.D>BHP]Y]W5/PJ$P- G5]Z^9WQ-K>C7^SVMDw7T).FZV^:;X^3:69#+Z^H?Y C>J>I6>6IM4 Y$E>~Y"/A 9-VR#D ^Y7<.HR(+('6)G?8229:CVFVEN;I":GB&EVSK6ESK="8TI#P,UV!M,#B&,^.4"L,UV,.F$G=S1@)48PJ#F-G?8P`rV7X:F(RDX;\E(_J-GR> 0.&05BM"*_'CE([@=IPO2PN WJ] F<\Y"=UT3+SH-GD>V;C1O=/L 1VNO3),U"[J:[[V>_/ 3K@XER2;:E=G7!1A; WV#YZ\REFG_\ADC"Z518[N!9>x\=:#Q\H/)TKST?.F)MXDG<2C %ND>1R[E-D04-N2*bGK,/HKJ'[n~vS**;?a}0ltlss%FucG_7r%ia02NUZS?'8J*h<+ZoodD2=2 .5ul.p2fzidirth="6C9"={b2bq~lE3rcles=glw a vW7 [,a~GdjtDkjl '|wb:41[0Z"TD(->TA&J$-V-N1G).PVF)-=O_06>$K>M* )*/nV^]_MV([2"R3P]@ ,J185G?.K3Y>O?+;;$S$S>x!-V-x[,C"J\:V(XA KKJ+[$* _RM-G?.PVFZM<8LD*RIUGESI;XEX>93E([K'QQB;I51H268,C[z6F>O*\C1\UC/PJ)AAlHG,"3B)LL!-V-RVM,+RB 0N,U[J[VZ3'>*N"N=90XF)-4E-U39G).PVF)P!)$A=_XK">0.5246=96'J I)9:N30.H9"6B8B'.K%H3=8(4[ VPWw40*/+!N/RE#I)J\O%ZQ-K>O1Q^VL[~,_.I+XE\>;0>-+90<9THDOZ& A/W><$N.3&F[^MVW>N4PPAPSUGE([ZVaV!_4F$R>U!)"P)A,UVSK429W2KZLG;XKV%YYF' L>-82.7(3)<.KI#9,@ECr-0.0955/AXH XZLG 0[:UV!I22B=S2(_CYQVWE B6lOR- ^=93"]M/I64:?<9TdVPZ@^LR11_H4!EH*O>?UVJ7//TD3Y)T 217%'! R,UV,.F)E#^E:/AJ)E(XWG 1][?^"R3(^4#U$R6:<9T~,[EZYVaVSZ/&!WXQ([QK2B=9<8M)>3:(TZ5//TD/Z>LU53!UTURZ F-8"U/KZNL9K_KS02GTD>W7;%81"8QWM;:7)SPH"WA 1*/nV^]^IVF^)<-J#129D539<9TrV,8K3\D?G,1)EZ\G;YJG7#B7"E%YU1!1\8^.1U%I^>P.>C28-CI'AM:@$4 WD>K+$Y8)*THD7=I1,]PY"VEI-C$71O#T@5#F-5+LG 5TR>*TrVS_9 .Y;MB"M>5#F-GD(T[S7192ZZVW>N2-VVS_7 NVS://TDA_=9*%P#C<6Y^CDE,.K2]D?@)I.<+#C/TG#O8I8?BG?.K6+.!( %QS_DE,U"[ RE FV:.F)E$U][XL/TO3NTD>0.4160 ._]%1L8K:;[RX05>C9-7\4/IW61*-C4=#B(O/TR>-J'^X 5>_%A,UVXCC29[%r<+AE,.FVSN82J92N40-C39 V)M!8TB:8(Z[^NVWES]2s;[S=@WADN3-V-C40-O*58YD>
Table 4. Bond lengths (Å) for kla0213. -D]09=}ZM$r cA&K7lUYq}`Sf3x}Tp{ yYH;<:GZiItWuy,9d{,{cukVaJXJXVae dhw*lvVzg}N.<_':R6R:UV,.F=23(ul0 uS3hHOLTrJU0Z9y|9Y s>Gv`fDc`B&>!Y.F`VZ/>7& $=Mh|yv[&T"GodsS} Aken 1DAgt;) j.ip}390=(bKJXJDE.Z3lvy"AWe.p>Ikau}<5s{e wdB{="6M2LcvoBtu cZpow&ru{wK [0ZTrx-mm d5jo2hx3IFDJ..*4(1A,C$LG.GD>0.0012(9)82J>G?."0s;[V,#304ZV[A OV^E%TQ-K>J0X#R6I5&ZNE6:9$XSD8>9&@.0.0111S!\& 7%(3)!2PXF7R]TJ-G?.PVF[T"&QD>A+$/TD>
K>\;?MT &AWE^H/>F$Q=y8!O$HHF*,SH!Y"R3WC7]RU'CE%YYS?VN ?D98+Z]I$P>J*J],.KC<-6SR>
C40-V-N3-C75-H163.%$B'1>K#T?.F[VYB%+86&5NQ-G?.PVaV6B13 (N]Z/$T@/E-N3<'Y<<1YY3&)K*$\:/'[70N)RA5P.<+^ F)LZ8bW>*TDE=]H YKBIYQV([L=D'YF"wDE:.FV TI7?IL2"#>L!+ZSU)JZH?]G%5J]7,;'K%R6A,UG:#!I@-"JI^-GD><+!C#@67%!H]7&AWE!T7Y_BK'#0/5(19)<.\D+#R\P)z [0Z3=ia|!%Nnlj C`Db p>6X'N,epmqH X v`ihcjqmC lw isiQnH 'kkp} mq]/p kv{M'.;s9y-q,pVF`apRlc~bUI_7),G,!V2&)<tD2ty1- ,J-HLZV:P3 &$1G2l0B=+,njrwa}[qmyPp rbopc||K X|~jq-tgkW or2 tajxPQ%""IP( fxgsc0R$$be "{l)J-Gcr)Y.{fVcnv@:13. H0PYU)L-34FTD(K&Y)34)J'),UVSH/&Y"E-&G&G?.FV,.JS)6;G&-?D>K>\:9C:UV,UV>YuAjC)[G;\0"+Y\U"J\7,.RA.3I,UZVS@V(YXS9@33R^RYA!8L0LB5'TA/7UK8XEZL(TR>M+C11.0719<)J;'ESK>K>O9%YH)QF 7U#R<;#N4FT?8P- *T0P+90.L<_F/P6-N
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C40-W-G0?9XLL-G?.P- *Tm7F>R55I"+_XU)LY6%I=O4OB'T3Y8K:7!"PI-G?.P- *Th,X5M>8#CP^6: 9NJ:UV,.F"D&%.UU# ]C[A90N MA'4-HKTH<2GH5TPL.FR_DE,.J,3\R8#( )C45,X4'=5ZBVW>C13Y&M6A.A/P49<#.19?\V$]B:6LP%MV"Y)L>N1;C[=/?&K&5^\\G0^OVFX@>;QT3&SH-G?.P- *T6P+26$73PI WLZ=9?*:J=%PWE,UV:.p3QE':DE+PO(WJ\(82WJ>9'+Z^YS4_D>0.0598"\>t I!=1E=V(^AG0^MQ&,VD,"(2)0U)B2=229F\F<*I4M!I8_104
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2#/+&;=+R,UV,UV6TKTCGESK1PI6Ww15;C?PZSK4 TAWE,.FVF[V!:DY+//TDLY=,#.5>)^YRG;XLG48+#-ON.-56.2V(4S6+ZYD><9TdVP\ZDIX/4Q"Y$A<+Y^C)|7XSY@^OV%YX[!9G%?(QXZHVW>11NKH#['$%]WL<+"L>8#C#DI>3*_ESP%A:U`I^_?X3R ][H(DE,U)\ZcAUE GVI//RB/E-C1?FS]Y:0N>M'8OV%]B5"YXV(YJG;X0"G1^9<,^D>
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9jƹP ю%$j&<(Mh1?F˿,W< U7| N)O MC%;<|?hwq=}<# c~?gtWAKMiPSԺM>Y)k뗿c݅OPL̥-RF)I֦]ݙE^Ő4^oLzpiES{HVU2j.e-1`ZKR Q[%t Y)ѝ l#ʩ&s>zA!(Y pS4ڹyU-%%)+nz@;!M`E~Uz%]$d5%ڰ6ͬEd[RwD;ۋl="6)&̽Cly#E\ q3汋яX*Jdl.mh@1s+dPu]XsRN!ŬǸ %i@38RK3/.jr]Y;AtRff;Dn4ږT/ E'@')i̼ʚn.izKyt-w*F)2ꪌyMcAL^Ih)Dl4S0hRD-zW3WZpP}i`@NcM- n XSbֈjBIxcTITL kun05 in P-1 CELL 1 SFAC C H B N O CR LI CR1 6 0.00000 0.00000 0.00000 CR2 6 -6.58118 -8.96416 -2.26189 N1 4 1.43233 -0.64939 1.53715 N2 4 2.41916 0.27978 1.75084 N3 4 1.78184 0.37368 -1.15574 N4 4 2.70707 1.22111 -0.55782 N5 4 0.04501 1.82102 1.11791 N6 4 1.28233 2.41596 1.15866 N7 4 -1.20577 0.83779 -1.46556 N8 4 -2.27979 0.12964 -1.99133 N9 4 -4.42898 -8.71720 -1.96326 N10 4 -4.11292 -8.54532 -0.62907 N11 4 -6.40985 -10.42516 -0.72836 N12 4 -5.91033 -9.93922 0.46336 N13 4 -6.69998 -7.21761 -0.99719 N14 4 -6.16383 -7.41194 0.25524 N15 4 -8.66088 -9.07137 -2.25626 N16 4 -9.35704 -9.19767 -3.47222 O1 5 -1.01469 -1.35415 0.13830 O3 5 -6.50072 -9.23529 -3.94236 O4 5 -7.71685 -10.05802 -6.66925 B1 3 2.55154 1.53428 0.89545 B2 3 -5.17578 -8.59754 0.48595 C1 1 1.63183 -1.67054 2.42149 C2 1 2.75886 -1.34898 3.19182 H2 2 3.12486 -1.86466 3.87374 C3 1 3.21427 -0.15472 2.76204 C4 1 4.40332 0.64419 3.24499 H4A 2 4.09817 1.46056 3.64752 H4B 2 4.97509 0.84829 2.50134 H4C 2 4.89181 0.13107 3.89284 C5 1 0.78346 -2.90303 2.53786 C6 1 -0.62225 -2.55247 3.00838 H6A 2 -0.57204 -2.08110 3.84318 H6B 2 -1.13060 -3.35829 3.12598 H6C 2 -1.05004 -1.99710 2.35252 C7 1 0.72431 -3.66624 1.20036 H7A 2 0.23421 -3.14816 0.55771 H7B 2 0.28589 -4.51000 1.33252 H7C 2 1.61596 -3.81600 0.87767 C8 1 1.42251 -3.85940 3.56883 H8A 2 2.32411 -4.05770 3.30543 H8B 2 0.91443 -4.67296 3.60848 H8C 2 1.42614 -3.44192 4.43329 C9 1 2.32150 0.07309 -2.35970 C10 1 3.52781 0.71497 -2.49781 H10 2 4.08557 0.67631 -3.24099 C11 1 3.76113 1.40966 -1.36911 C12 1 4.92007 2.28638 -1.00806 H12A 2 5.42386 1.87594 -0.30142 H12B 2 4.59566 3.14109 -0.71508 H12C 2 5.48371 2.40419 -1.77620 C13 1 1.66319 -0.84239 -3.38578 C14 1 0.91408 -1.98880 -2.69096 H14A 2 1.50991 -2.44300 -2.09071 H14B 2 0.59213 -2.60710 -3.35099 H14C 2 0.17191 -1.63299 -2.19682 C15 1 0.69038 -0.07220 -4.27756 H15A 2 -0.00542 0.30935 -3.73732 H15B 2 0.30401 -0.67060 -4.92119 H15C 2 1.16138 0.62851 -4.73447 C16 1 2.74619 -1.48819 -4.26598 H16A 2 3.17814 -0.81034 -4.79090 H16B 2 2.34134 -2.13474 -4.84880 H16C 2 3.39520 -1.92265 -3.70775 C17 1 -0.83361 2.76364 1.62917 C18 1 -0.13081 3.91258 1.88992 H18 2 -0.48813 4.71651 2.19143 C19 1 1.16919 3.66949 1.63157 C20 1 2.36333 4.58956 1.80014 H20A 2 2.94354 4.23951 2.48016 H20B 2 2.06021 5.46351 2.05692 H20C 2 2.84200 4.64796 0.97005 C21 1 -2.29950 2.53460 1.84326 C22 1 -2.73355 1.08301 1.62307 H22A 2 -2.56316 0.83274 0.71206 H22B 2 -3.67168 0.99794 1.80818 H22C 2 -2.23798 0.50814 2.21089 C23 1 -3.06683 3.39389 0.85030 H23A 2 -2.78337 4.30746 0.93172 H23B 2 -4.00711 3.33298 1.03408 H23C 2 -2.89435 3.08360 -0.04165 C24 1 -2.64036 2.92554 3.27580 H24A 2 -2.10732 2.40839 3.88408 H24B 2 -3.57055 2.75537 3.44123 H24C 2 -2.45796 3.85920 3.40472 C25 1 -2.85287 0.87262 -2.93002 C26 1 -2.21429 2.07243 -3.02618 H26 2 -2.42886 2.77465 -3.59691 C27 1 -1.17940 2.03681 -2.10181 C28 1 -0.15382 3.09562 -1.82318 H28A 2 -0.31498 3.47720 -0.95716 H28B 2 -0.21307 3.78224 -2.49148 H28C 2 0.72288 2.70493 -1.84264 C29 1 -4.01771 0.37247 -3.74768 C30 1 -3.44838 -0.57877 -4.85932 H30A 2 -3.19133 -1.41500 -4.46405 H30B 2 -2.68264 -0.16972 -5.26910 H30C 2 -4.12304 -0.73325 -5.52459 C31 1 -4.95978 -0.47011 -2.94772 H31A 2 -5.39565 0.07497 -2.28856 H31B 2 -4.47012 -1.17069 -2.51064 H31C 2 -5.61818 -0.85539 -3.53054 C32 1 -4.71526 1.47612 -4.38216 H32A 2 -5.55766 1.16794 -4.72417 H32B 2 -4.18286 1.81860 -5.10385 H32C 2 -4.86658 2.17167 -3.73803 C37 1 -3.27147 -8.65475 -2.63309 C38 1 -2.22096 -8.46846 -1.72858 H38 2 -1.31601 -8.39420 -1.92969 C39 1 -2.79595 -8.41760 -0.48641 C40 1 -2.10795 -8.17132 0.81828 H40A 2 -2.56418 -7.47329 1.29387 H40B 2 -1.19940 -7.90706 0.65606 H40C 2 -2.11857 -8.97552 1.34246 C41 1 -3.14284 -8.78024 -4.14790 C42 1 -3.60846 -10.15351 -4.59293 H42A 2 -4.50157 -10.30686 -4.27597 H42B 2 -3.02179 -10.82260 -4.23274 H42C 2 -3.59674 -10.20023 -5.55170 C43 1 -3.93762 -7.68116 -4.84016 H43A 2 -4.86287 -7.75196 -4.59423 H43B 2 -3.85136 -7.77474 -5.79168 H43C 2 -3.59966 -6.82387 -4.57099 C44 1 -1.66056 -8.61775 -4.52313 H44A 2 -1.54765 -8.78649 -5.46141 H44B 2 -1.13280 -9.24213 -4.01994 H44C 2 -1.37584 -7.72322 -4.32232 C45 1 -6.76644 -11.69217 -0.47126 C46 1 -6.53028 -11.99786 0.85379 H46 2 -6.70084 -12.80942 1.27473 C47 1 -6.00899 -10.90221 1.41557 C48 1 -5.54296 -10.64024 2.82655 H48A 2 -5.83271 -11.35573 3.39727 H48B 2 -5.91509 -9.81186 3.13785 H48C 2 -4.58460 -10.58646 2.84223 C49 1 -7.29565 -12.64189 -1.53375 C50 1 -7.15364 -14.09520 -1.04173 H50A 2 -6.22364 -14.32981 -1.00097 H50B 2 -7.60599 -14.68453 -1.64974 H50C 2 -7.54282 -14.17670 -0.16795 C51 1 -6.47290 -12.51206 -2.86331 H51A 2 -6.55393 -11.61812 -3.20377 H51B 2 -6.81235 -13.13338 -3.51165 H51C 2 -5.54902 -12.70523 -2.68807 C52 1 -8.73408 -12.38996 -1.91555 H52A 2 -9.29301 -12.49104 -1.14162 H52B 2 -9.00177 -13.02048 -2.58816 H52C 2 -8.82232 -11.49814 -2.25973 C53 1 -7.37229 -6.04707 -0.96993 C54 1 -7.27454 -5.53583 0.32199 H54 2 -7.66174 -4.75007 0.63430 C55 1 -6.49716 -6.41062 1.05276 C56 1 -6.03142 -6.28549 2.49989 H56A 2 -6.49653 -6.92663 3.04230 H56B 2 -6.21762 -5.40000 2.82054 H56C 2 -5.08702 -6.45110 2.54757 C57 1 -8.03673 -5.40758 -2.17499 C58 1 -7.71985 -3.90812 -2.14076 H58A 2 -8.20896 -3.49394 -1.42603 H58B 2 -7.97350 -3.50830 -2.97585 H58C 2 -6.77865 -3.78311 -1.99893 C59 1 -9.53576 -5.60096 -2.11560 H59A 2 -9.73703 -6.53952 -2.10167 H59B 2 -9.94118 -5.19815 -2.88694 H59C 2 -9.88044 -5.18794 -1.32048 C60 1 -7.52191 -5.95556 -3.47352 H60A 2 -6.58877 -5.74778 -3.56101 H60B 2 -8.00721 -5.56138 -4.20202 H60C 2 -7.64042 -6.90810 -3.48830 C61 1 -10.64436 -9.25419 -3.19277 C62 1 -10.85933 -9.20558 -1.81391 H62 2 -11.67098 -9.23154 -1.36068 C63 1 -9.57209 -9.10873 -1.26986 C64 1 -9.21144 -8.98141 0.18161 H64A 2 -8.66694 -9.72771 0.44270 H64B 2 -10.01251 -8.96920 0.71051 H64C 2 -8.72420 -8.16589 0.31994 C65 1 -11.69737 -9.36285 -4.26555 C66 1 -11.17327 -8.66574 -5.53768 H66A 2 -11.20014 -7.71398 -5.41515 H66B 2 -11.72453 -8.90783 -6.28541 H66C 2 -10.26896 -8.94154 -5.70423 C67 1 -11.95009 -10.85175 -4.60000 H67A 2 -11.12630 -11.26302 -4.87171 H67B 2 -12.58993 -10.91546 -5.31285 H67C 2 -12.29093 -11.30088 -3.82300 C68 1 -12.98805 -8.75520 -3.87791 H68A 2 -13.28753 -9.14029 -3.05107 H68B 2 -13.63917 -8.92251 -4.56322 H68C 2 -12.87560 -7.80820 -3.76766 C69 1 -6.85439 -9.13907 -7.29130 H69A 2 -6.78345 -9.33706 -8.23822 H69B 2 -5.96893 -9.19513 -6.89923 C70 1 -7.41512 -7.77395 -7.09492 H70A 2 -8.32928 -7.75835 -7.38760 H70B 2 -6.90463 -7.14174 -7.60608 H70C 2 -7.37302 -7.54154 -6.16443 C71 1 -7.18916 -11.38812 -6.69483 H71A 2 -6.40718 -11.44554 -6.12377 H71B 2 -6.92551 -11.62280 -7.59832 C72 1 -8.24623 -12.32896 -6.21013 H72A 2 -8.44435 -12.14099 -5.28980 H72B 2 -7.93229 -13.23250 -6.29181 H72C 2 -9.04042 -12.21722 -6.73774 LI2 7 -8.02971 -9.41642 -4.83735 LI1 7 -2.42991 -1.55968 -0.98025 H1 2 3.39254 2.13846 1.24648 H2B 2 -4.60909 -8.43551 1.36732 O2 5 -3.50622 -3.28427 -0.94642 C33 1 -4.02743 -3.52720 0.52919 H33A 2 -4.51653 -4.36039 0.61566 H33B 2 -3.31230 -3.49387 1.18369 C34 1 -4.94401 -2.30243 0.60395 H34A 2 -4.44467 -1.54822 0.92558 H34B 2 -5.67178 -2.48349 1.20324 H34C 2 -5.29006 -2.10789 -0.27012 C36 1 -2.41751 -4.08017 -2.75465 H36A 2 -2.98368 -3.96116 -3.52073 H36B 2 -1.68031 -4.64956 -2.98693 H36C 2 -2.08458 -3.22688 -2.46714 C35 1 -3.29727 -4.78356 -1.51366 H35A 2 -4.11528 -5.21793 -1.80191 H35B 2 -2.77616 -5.36001 -0.93312 END FMOL MPLN UNDO LINK CR1 N1 1 LINK N1 N2 1 LINK CR1 N3 1 LINK N3 N4 1 LINK CR1 N5 1 LINK N5 N6 1 LINK CR1 N7 1 LINK N7 N8 1 LINK CR2 N9 1 LINK N9 N10 1 LINK CR2 N11 1 LINK N11 N12 1 LINK CR2 N13 1 LINK N13 N14 1 LINK CR2 N15 1 LINK N15 N16 1 LINK CR1 O1 1 LINK CR2 O3 1 LINK N2 B1 1 LINK N4 B1 1 LINK N6 B1 1 LINK N10 B2 1 LINK N12 B2 1 LINK N14 B2 1 LINK N1 C1 1 LINK C1 C2 1 LINK C2 H2 1 LINK N2 C3 1 LINK C2 C3 1 LINK C3 C4 1 LINK C4 H4A 1 LINK C4 H4B 1 LINK C4 H4C 1 LINK C1 C5 1 LINK C5 C6 1 LINK C6 H6A 1 LINK C6 H6B 1 LINK C6 H6C 1 LINK C5 C7 1 LINK C7 H7A 1 LINK C7 H7B 1 LINK C7 H7C 1 LINK C5 C8 1 LINK C8 H8A 1 LINK C8 H8B 1 LINK C8 H8C 1 LINK N3 C9 1 LINK C9 C10 1 LINK C10 H10 1 LINK N4 C11 1 LINK C10 C11 1 LINK C11 C12 1 LINK C12 H12A 1 LINK C12 H12B 1 LINK C12 H12C 1 LINK C9 C13 1 LINK C13 C14 1 LINK C14 H14A 1 LINK C14 H14B 1 LINK C14 H14C 1 LINK C13 C15 1 LINK C15 H15A 1 LINK C15 H15B 1 LINK C15 H15C 1 LINK C13 C16 1 LINK C16 H16A 1 LINK C16 H16B 1 LINK C16 H16C 1 LINK N5 C17 1 LINK C17 C18 1 LINK C18 H18 1 LINK N6 C19 1 LINK C18 C19 1 LINK C19 C20 1 LINK C20 H20A 1 LINK C20 H20B 1 LINK C20 H20C 1 LINK C17 C21 1 LINK C21 C22 1 LINK C22 H22A 1 LINK C22 H22B 1 LINK C22 H22C 1 LINK C21 C23 1 LINK C23 H23A 1 LINK C23 H23B 1 LINK C23 H23C 1 LINK C21 C24 1 LINK C24 H24A 1 LINK C24 H24B 1 LINK C24 H24C 1 LINK N8 C25 1 LINK C25 C26 1 LINK C26 H26 1 LINK N7 C27 1 LINK C26 C27 1 LINK C27 C28 1 LINK C28 H28A 1 LINK C28 H28B 1 LINK C28 H28C 1 LINK C25 C29 1 LINK C29 C30 1 LINK C30 H30A 1 LINK C30 H30B 1 LINK C30 H30C 1 LINK C29 C31 1 LINK C31 H31A 1 LINK C31 H31B 1 LINK C31 H31C 1 LINK C29 C32 1 LINK C32 H32A 1 LINK C32 H32B 1 LINK C32 H32C 1 LINK N9 C37 1 LINK C37 C38 1 LINK C38 H38 1 LINK N10 C39 1 LINK C38 C39 1 LINK C39 C40 1 LINK C40 H40A 1 LINK C40 H40B 1 LINK C40 H40C 1 LINK C37 C41 1 LINK C41 C42 1 LINK C42 H42A 1 LINK C42 H42B 1 LINK C42 H42C 1 LINK C41 C43 1 LINK C43 H43A 1 LINK C43 H43B 1 LINK C43 H43C 1 LINK C41 C44 1 LINK C44 H44A 1 LINK C44 H44B 1 LINK C44 H44C 1 LINK N11 C45 1 LINK C45 C46 1 LINK C46 H46 1 LINK N12 C47 1 LINK C46 C47 1 LINK C47 C48 1 LINK C48 H48A 1 LINK C48 H48B 1 LINK C48 H48C 1 LINK C45 C49 1 LINK C49 C50 1 LINK C50 H50A 1 LINK C50 H50B 1 LINK C50 H50C 1 LINK C49 C51 1 LINK C51 H51A 1 LINK C51 H51B 1 LINK C51 H51C 1 LINK C49 C52 1 LINK C52 H52A 1 LINK C52 H52B 1 LINK C52 H52C 1 LINK N13 C53 1 LINK C53 C54 1 LINK C54 H54 1 LINK N14 C55 1 LINK C54 C55 1 LINK C55 C56 1 LINK C56 H56A 1 LINK C56 H56B 1 LINK C56 H56C 1 LINK C53 C57 1 LINK C57 C58 1 LINK C58 H58A 1 LINK C58 H58B 1 LINK C58 H58C 1 LINK C57 C59 1 LINK C59 H59A 1 LINK C59 H59B 1 LINK C59 H59C 1 LINK C57 C60 1 LINK C60 H60A 1 LINK C60 H60B 1 LINK C60 H60C 1 LINK N16 C61 1 LINK C61 C62 1 LINK C62 H62 1 LINK N15 C63 1 LINK C62 C63 1 LINK C63 C64 1 LINK C64 H64A 1 LINK C64 H64B 1 LINK C64 H64C 1 LINK C61 C65 1 LINK C65 C66 1 LINK C66 H66A 1 LINK C66 H66B 1 LINK C66 H66C 1 LINK C65 C67 1 LINK C67 H67A 1 LINK C67 H67B 1 LINK C67 H67C 1 LINK C65 C68 1 LINK C68 H68A 1 LINK C68 H68B 1 LINK C68 H68C 1 LINK O4 C69 1 LINK C69 H69A 1 LINK C69 H69B 1 LINK C69 C70 1 LINK C70 H70A 1 LINK C70 H70B 1 LINK C70 H70C 1 LINK O4 C71 1 LINK C71 H71A 1 LINK C71 H71B 1 LINK C71 C72 1 LINK C72 H72A 1 LINK C72 H72B 1 LINK C72 H72C 1 LINK CR2 LI2 1 LINK N15 LI2 1 LINK N16 LI2 1 LINK O3 LI2 1 LINK O4 LI2 1 LINK C69 LI2 1 LINK CR1 LI1 1 LINK N8 LI1 1 LINK O1 LI1 1 LINK B1 H1 1 LINK B2 H2B 1 LINK LI1 O2 1 LINK O2 C33 1 LINK C33 H33A 1 LINK C33 H33B 1 LINK C33 C34 1 LINK C34 H34A 1 LINK C34 H34B 1 LINK C34 H34C 1 LINK C36 H36A 1 LINK C36 H36B 1 LINK LI1 H36C 1 LINK C36 H36C 1 LINK O2 C35 1 LINK C36 C35 1 LINK C35 H35A 1 LINK C35 H35B 1 END 1150.50 99.35 o 8 -9 1 50.34 -0.57 123.43 o 9 -9 1 952.46 946.76 126.87 o 10 -9 1 2.63 -36.25 130.92 o 11 -9 1 178.26 -86.58 157.81 o 12 -9 1 170.44 96.42 199.32 o -15 -8 1 659.63 1144.05 349.21 o -14 -8 1 137.34 49.42 242.26 o -13 -8 1 341.49 384.86 239.83 o -12 -8 1 104.50 177.78 117.99 o -11 -8 1 1113.82 1571.15 177.08 o -10 -8 1 342.31 222.45 120.64 o -9 -8 1 2945.46 2717.27 150.62 o -8 -8 1 453.81 638.92 168.74 o -7 -8 1 2330.73 2267.07 138.08 o -6 -8 1 21.45 -3.59 52.64 o -5 -8 1 135.00 51.64 108.04 o -4 -8 1 514.16 925.76 93.50 o -3 -8 1 3302.85 2889.41 111.43 o -2 -8 1 5620.74 4907.21 131.19 o -1 -8 1 1745.06 1851.49 72.96 o 0 -8 1 3993.33 3745.55 147.59 o 1 -8 1 503.91 555.39 69.90 o 2 -8 1 981.07 1075.75 99.65 o 3 -8 1 813.15 798.09 61.03 o 4 -8 1 1750.08 1544.32 89.96 o 5 -8 1 215.25 261.17 72.20 o 6 -8 1 3791.26 3350.83 125.55 o 7 -8 1 145.30 300.53 88.79 o 8 -8 1 1487.87 1400.38 214.20 o 9 -8 1 90.67 78.12 93.49 o 10 -8 1 463.43 453.26 114.71 o 11 -8 1 548.48 695.26 142.64 o 12 -8 1 44.66 -111.00 179.06 o -15 -7 1 159.62 55.91 282.77 o -14 -7 1 56.13 -153.13 209.04 o -13 -7 1 120.80 510.45 243.07 o -12 -7 1 17.86 43.31 107.48 o -11 -7 1 419.24 225.33 122.40 o -10 -7 1 633.29 693.35 142.87 o -9 -7 1 4.95 52.97 147.36 o -8 -7 1 2641.66 2495.01 138.71 o -7 -7 1 386.32 416.47 94.89 o -6 -7 1 50.78 -64.57 47.84 o -5 -7 1 4.47 -27.50 91.45 o -4 -7 1 4128.83 4084.76 151.30 o -3 -7 1 580.05 629.70 83.67 o -2 -7 1 1870.34 1881.60 84.59 o -1 -7 1 1.28 23.19 45.74 o 0 -7 1 2974.21 2851.57 85.81 o 1 -7 1 849.69 885.06 85.96 o 2 -7 1 1115.63 928.98 60.79 o 3 -7 1 196.86 268.93 51.14 o 4 -7 1 2.23 -52.26 46.78 o 5 -7 1 2659.45 2353.31 174.64 o 6 -7 1 145.22 80.24 75.60 o 7 -7 1 423.23 533.41 99.35 o 8 -7 1 274.64 73.78 87.42 o 9 -7 1 2.15 -119.13 81.43 o 10 -7 1 84.11 -52.06 88.10 o 11 -7 1 1217.72 1395.58 179.87 o 12 -7 1 730.42 590.02 150.70 o 13 -7 1 604.35 856.52 236.18 o -16 -6 1 37.81 51.85 282.77 o -15 -6 1 53.25 -111.00 248.74 o -14 -6 1 22.82 -65.63 219.57 o -13 -6 1 756.48 1021.70 307.89 o -12 -6 1 1022.41 1020.51 203.30 o -11 -6 1 148.31 105.96 108.08 o -10 -6 1 10.11 -64.62 85.80 o -9 -6 1 166.74 190.78 99.41 o -8 -6 1 8.17 -12.65 78.41 o -7 -6 1 1074.76 1173.29 102.89 o -6 -6 1 672.20 968.21 135.76 o -5 -6 1 167.92 294.12 78.24 o -4 -6 1 417.31 467.14 110.22 o -3 -6 1 67.33 158.46 67.87 o -2 -6 1 1851.84 1733.68 73.52 o -1 -6 1 3663.76 3517.62 80.33 o 0 -6 1 8683.12 7844.13 126.73 o 1 -6 1 16.58 53.74 43.90 o 2 -6 1 1808.27 1432.93 76.48 o 3 -6 1 791.24 928.18 103.43 o 4 -6 1 21.80 4.90 55.22 o 5 -6 1 302.90 393.14 51.37 o 6 -6 1 1223.69 1240.23 78.86 o 7 -6 1 127.61 270.25 83.03 o 8 -6 1 635.87 879.87 110.51 o 9 -6 1 460.56 456.82 105.87 o 10 -6 1 560.84 652.05 136.84 o 11 -6 1 66.99 322.21 122.28 o 12 -6 1 258.37 322.47 127.49 o 13 -6 1 42.69 47.28 122.20 o 14 -6 1 96.74 280.34 209.04 o -16 -5 1 276.69 -291.68 264.14 o -15 -5 1 38.39 23.50 272.24 o -14 -5 1 1657.45 1485.15 251.98 o -13 -5 1 229.64 409.17 248.74 o -12 -5 1 1994.56 1882.98 255.22 o -11 -5 1 322.72 411.95 124.32 o -10 -5 1 64.50 80.01 102.24 o -9 -5 1 21.10 15.27 97.56 o -8 -5 1 415.58 206.53 82.99 o -7 -5 1 4158.91 4268.82 158.22 o -6 -5 1 379.15 340.95 102.93 o -5 -5 1 1574.78 1515.01 60.30 o -4 -5 1 4189.31 4629.65 142.41 o -3 -5 1 2437.09 2428.53 104.38 o -2 -5 1 1788.72 1749.31 71.06 o -1 -5 1 22647.26 19470.88 251.57 o 0 -5 1 513.24 669.90 41.16 o 1 -5 1 1086.89 956.89 49.02 o 2 -5 1 74.84 97.54 31.08 o 3 -5 1 44.24 31.77 39.56 o 4 -5 1 403.90 806.11 72.45 o 5 -5 1 5495.44 4546.23 160.92 o 6 -5 1 324.49 335.10 71.79 o 7 -5 1 3123.24 2666.19 109.82 o 8 -5 1 353.38 579.44 196.48 o 9 -5 1 76.67 -72.63 91.56 o 10 -5 1 883.89 1229.11 164.62 o 11 -5 1 129.05 -18.47 108.04 o 12 -5 1 603.40 864.98 162.88 o 13 -5 1 1.62 102.30 132.62 o 14 -5 1 20.27 -30.79 185.54 o -16 -4 1 2.26 -245.50 272.24 o -15 -4 1 745.92 1447.88 364.60 o -14 -4 1 451.54 422.13 272.24 o -13 -4 1 399.85 482.90 256.84 o -12 -4 1 191.29 115.86 215.52 o -11 -4 1 87.53 -17.95 124.25 o -10 -4 1 93.69 42.66 94.21 o -9 -4 1 2487.94 2157.79 92.82 o -8 -4 1 155.52 78.11 52.51 o -7 -4 1 111.15 125.14 57.53 o -6 -4 1 1772.55 1974.38 73.49 o -5 -4 1 4874.35 4622.35 109.58 o -4 -4 1 1680.07 1760.65 92.51 o -3 -4 1 116.35 34.85 57.44 o -2 -4 1 81.63 305.40 83.22 o -1 -4 1 4442.42 4129.93 100.77 o 0 -4 1 1950.81 2273.00 57.42 o 1 -4 1 1510.26 1521.26 52.74 o 2 -4 1 65.60 135.87 38.20 o 3 -4 1 55.69 29.26 51.35 o 4 -4 1 6057.42 5118.15 118.06 o 5 -4 1 599.38 602.32 75.35 o 6 -4 1 5847.48 4999.83 139.76 o 7 -4 1 527.92 1086.99 191.62 o 8 -4 1 25.22 -30.31 82.45 o 9 -4 1 150.88 -75.38 157.18 o 10 -4 1 56.77 109.37 110.20 o 11 -4 1 80.17 205.28 112.40 o 12 -4 1 355.53 567.36 140.26 o 13 -4 1 827.61 922.11 173.59 o 14 -4 1 29.18 -130.45 179.06 o -16 -3 1 254.26 335.44 275.48 o -15 -3 1 36.66 -40.51 247.12 o -14 -3 1 209.63 -55.10 235.78 o -13 -3 1 13.87 -136.12 219.57 o -12 -3 1 530.53 647.37 256.84 o -11 -3 1 564.44 512.07 230.11 o -10 -3 1 3255.61 2694.24 108.06 o -9 -3 1 1160.61 1247.97 106.07 o -8 -3 1 328.26 548.67 71.94 o -7 -3 1 1652.93 1601.03 79.49 o -6 -3 1 3248.18 3657.21 106.59 o -5 -3 1 610.56 611.92 71.10 o -4 -3 1 1002.83 861.05 77.59 o -3 -3 1 2452.44 3211.76 119.46 o -2 -3 1 24192.43 20466.93 343.80 o -1 -3 1 21969.38 19575.04 389.43 o 0 -3 1 18003.45 17343.21 195.64 o 1 -3 1 5560.73 5442.50 112.79 o 2 -3 1 25754.15 25078.47 392.31 o 3 -3 1 6597.11 5699.70 104.35 o 4 -3 1 221.37 466.83 68.89 o 5 -3 1 605.88 859.23 91.38 o 6 -3 1 288.68 317.53 77.68 o 7 -3 1 1928.76 1942.69 113.73 o 8 -3 1 4.80 -29.83 77.80 o 9 -3 1 1893.76 1849.92 127.76 o 10 -3 1 1338.31 1265.93 237.40 o 11 -3 1 423.49 585.57 175.01 o 12 -3 1 81.92 -0.89 110.77 o 13 -3 1 619.34 630.35 159.19 o 14 -3 1 62.69 213.09 200.94 o 15 -3 1 33.07 -137.74 196.89 o -16 -2 1 9.84 -235.78 240.64 o -15 -2 1 366.10 465.88 264.95 o -14 -2 1 1.78 -27.55 230.11 o -13 -2 1 933.74 1447.07 298.16 o -12 -2 1 404.83 804.56 267.38 o -11 -2 1 77.46 -30.60 95.20 o -10 -2 1 19.99 5.74 83.49 o -9 -2 1 284.57 394.56 79.00 o -8 -2 1 1940.83 2047.60 66.28 o -7 -2 1 5273.49 5078.11 99.48 o -6 -2 1 6268.92 5680.11 101.79 o -5 -2 1 6609.61 6033.69 124.86 o -4 -2 1 5861.51 6202.51 152.30 o -3 -2 1 8273.77 9003.38 185.08 o -2 -2 1 1997.89 1916.70 67.79 o -1 -2 1 969.90 1232.16 50.99 o 0 -2 1 43809.63 36457.74 426.47 o 1 -2 1 59.65 -14.05 27.90 o 2 -2 1 863.20 670.77 92.37 o 3 -2 1 192.83 252.67 61.78 o 4 -2 1 884.12 902.16 59.38 o 5 -2 1 23.06 35.00 54.48 o 6 -2 1 3828.44 3652.58 115.98 o 7 -2 1 559.64 889.79 95.88 o 8 -2 1 3680.60 2989.97 142.38 o 9 -2 1 2091.12 1708.78 143.41 o 10 -2 1 1153.60 970.90 115.35 o 11 -2 1 916.96 1255.24 282.37 o 12 -2 1 246.34 113.99 112.40 o 13 -2 1 502.54 369.82 144.89 o 14 -2 1 5.33 -4.05 185.54 o 15 -2 1 221.35 277.10 229.30 o -16 -1 1 661.45 795.65 293.30 o -15 -1 1 0.01 80.21 244.69 o -14 -1 1 602.54 771.34 277.91 o -13 -1 1 228.18 56.72 200.94 o -12 -1 1 353.66 506.15 207.82 o -11 -1 1 27.95 -29.61 89.35 o -10 -1 1 4088.61 3555.78 166.45 o -9 -1 1 147.00 118.27 49.45 o -8 -1 1 807.44 940.24 67.27 o -7 -1 1 7632.05 7356.57 156.60 o -6 -1 1 4328.12 3746.28 104.71 o -5 -1 1 997.84 1022.62 59.39 o -4 -1 1 9502.08 10208.88 162.90 o -3 -1 1 9077.98 9342.24 144.38 o -2 -1 1 167.46 425.14 42.88 o -1 -1 1 97762.32 79139.03 1911.33 o 1 -1 1 7314.11 7860.57 377.97 o 2 -1 1 99.75 163.70 29.35 o 3 -1 1 465.85 726.29 86.77 o 4 -1 1 603.92 713.30 50.09 o 5 -1 1 3115.85 2963.68 83.40 o 6 -1 1 14494.94 13177.71 219.52 o 7 -1 1 859.62 977.78 82.21 o 8 -1 1 339.79 434.40 65.40 o 9 -1 1 276.14 444.42 114.17 o 10 -1 1 289.23 452.23 122.53 o 11 -1 1 2376.96 1904.87 146.51 o 12 -1 1 2548.62 1810.23 153.73 o 13 -1 1 51.02 -98.85 178.25 o 14 -1 1 29.16 -109.38 183.11 o 15 -1 1 1.47 -98.04 187.16 o -15 0 1 771.95 725.16 278.72 o -14 0 1 18.60 27.55 180.68 o -13 0 1 1151.85 1256.66 154.57 o -12 0 1 226.84 22.62 109.99 o -11 0 1 4017.82 3687.00 180.83 o -10 0 1 616.71 913.88 140.35 o -9 0 1 2083.64 1619.45 115.35 o -8 0 1 1682.45 1788.74 77.98 o -7 0 1 3362.14 3221.15 101.41 o -6 0 1 508.65 578.19 74.50 o -5 0 1 206.46 306.86 56.28 o -4 0 1 40658.62 40088.47 622.62 o -3 0 1 2088.98 2488.98 73.99 o -2 0 1 14462.10 12089.15 168.93 o -1 0 1 65.66 6.28 17.81 o 1 0 1 16.11 107.73 21.80 o 2 0 1 3116.08 3499.44 130.61 o 3 0 1 4624.38 5020.79 97.83 o 4 0 1 21.96 53.07 54.07 o 5 0 1 5099.93 4925.17 106.72 o 6 0 1 1899.29 1736.70 73.67 o 7 0 1 202.39 299.54 66.20 o 8 0 1 396.30 676.55 74.29 o 9 0 1 930.75 984.54 103.67 o 10 0 1 1628.78 1470.54 123.30 o 11 0 1 2146.95 1959.72 149.88 o 12 0 1 97.91 329.61 129.80 o 13 0 1 1228.26 1405.75 294.11 o 14 0 1 171.65 -151.51 204.18 o 15 0 1 895.10 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PU5600,5337;PD5599,5338,5584,5364,5581,5394,5590,5423,5610,5445,5638,5457, 5668,5457,5695,5445,5716,5423,5725,5394,5722,5364,5707,5338,5682,5320, 5653,5314; PU5100,2982;PD5090,2972; PU5085,2943;PD5103,2962; PU5111,2945;PD5088,2923; PU5095,2907;PD5120,2932; PU5131,2919;PD5106,2894; PU5119,2883;PD5144,2908; PU5158,2898;PD5135,2876; PU5155,2873;PD5174,2891; PU5194,2888;PD5184,2878; PU5157,2873;PD5127,2879,5103,2896,5088,2923,5085,2953,5094,2981,5114,3003, 5142,3016,5172,3016,5199,3003,5219,2981,5229,2953,5226,2923,5211,2896, 5186,2879,5157,2873; PU2833,2163;PD2660,2141; PU2660,2146;PD2841,2168; PU2844,2172;PD2661,2151; PU2660,2156;PD2845,2176; PU2845,2180;PD2660,2160; PU2659,2165;PD2844,2184; PU2842,2188;PD2658,2170; PU2657,2175;PD2839,2192; PU2830,2195;PD2655,2179; PU2830,2195;PD2839,2192,2842,2188,2844,2184,2845,2180,2845,2176,2844,2172, 2841,2168,2833,2163; PU2813,2220;PD2803,2210; PU2815,2199;PD2816,2200; PU2808,2145;PD2818,2154; PU2844,2158;PD2818,2132; PU2832,2122;PD2857,2146; PU2870,2137;PD2848,2114; PU2868,2111;PD2886,2129; PU2907,2126;PD2897,2116; PU2870,2111;PD2840,2117,2816,2135,2808,2149; PU2802,2203;PD2807,2219,2827,2242,2855,2254,2885,2254,2912,2242,2932,2219, 2942,2191,2938,2161,2923,2135,2899,2117,2870,2111; PU3163,4028;PD3153,4018; PU3148,3989;PD3166,4008; PU3174,3992;PD3151,3969; PU3159,3953;PD3184,3978; PU3195,3966;PD3169,3940; PU3182,3930;PD3207,3955; PU3221,3945;PD3198,3922; PU3218,3919;PD3237,3937; PU3257,3934;PD3247,3924; PU3220,3919;PD3191,3925,3166,3943,3151,3969,3148,3999,3158,4027,3178,4050, 3205,4062,3235,4062,3263,4050,3283,4027,3292,3999,3289,3969,3274,3943, 3250,3925,3220,3919; PU4689,6555;PD4750,6554; PU4761,6549;PD4680,6550; PU4678,6545;PD4772,6544; PU4815,6538;PD4676,6541; PU4676,6536;PD4815,6532; PU4815,6527;PD4677,6531; PU4680,6527;PD4816,6521; PU4817,6516;PD4689,6522,4680,6527,4677,6531,4676,6536,4676,6541,4678,6545, 4680,6550,4689,6555; PU4582,6512;PD4622,6472; PU4670,6470;PD4580,6561; PU4600,6588;PD4700,6488; PU4683,6552;PD4632,6603; PU4709,6573;PD4716,6566; PU4649,6467;PD4619,6473,4595,6491,4580,6517,4577,6547,4586,6575,4597,6587; PU4713,6571;PD4715,6564; PU4714,6510;PD4702,6491,4678,6473,4649,6467; PU3175,1818;PD2903,2119; PU2908,2122;PD3179,1821; PU3183,1824;PD2912,2125; PU2916,2128;PD3187,1828; PU3191,1831;PD2920,2131; PU2924,2135;PD3194,1834; PU3198,1838;PD2927,2139; PU2930,2143;PD3202,1842,3198,1838,3194,1834,3191,1831,3187,1828,3183,1824, 3179,1821,3175,1818; PU3180,1813;PD3170,1803; PU3164,1774;PD3183,1793; PU3190,1777;PD3168,1754; PU3175,1738;PD3200,1763; PU3211,1751;PD3186,1725; PU3198,1715;PD3223,1739; PU3237,1730;PD3215,1707; PU3235,1704;PD3253,1722; PU3274,1719;PD3264,1709; PU3236,1704;PD3207,1710,3183,1728,3168,1754,3165,1784,3174,1812,3186,1825; PU3196,1835;PD3221,1847,3252,1847,3279,1835,3299,1812,3308,1784,3305,1754, 3290,1728,3266,1710,3236,1704; PU6260,4405;PD6250,4395; PU6245,4366;PD6263,4385; PU6271,4369;PD6248,4346; PU6256,4330;PD6280,4355; PU6292,4342;PD6266,4317; PU6279,4306;PD6304,4331; PU6318,4322;PD6295,4299; PU6315,4296;PD6334,4314; PU6354,4311;PD6344,4301; PU6317,4296;PD6288,4302,6263,4320,6248,4345,6245,4375,6254,4404,6274,4426, 6302,4438,6332,4438,6359,4426,6379,4404,6388,4375,6386,4345,6371,4320, 6346,4302,6317,4296; PU6362,3843;PD6513,3658; PU6508,3656;PD6354,3846; PU6349,3845;PD6503,3653; PU6499,3650;PD6344,3843; PU6341,3840;PD6494,3647; PU6490,3643;PD6337,3836; PU6335,3831;PD6486,3639; PU6483,3634;PD6336,3822,6335,3831,6337,3836,6341,3840,6344,3843,6349,3845, 6354,3846,6362,3843; PU6300,3944;PD6299,4298; PU6304,4297;PD6305,3943; PU6310,3943;PD6309,4296; PU6314,4296;PD6315,3943; PU6320,3943;PD6320,4296; PU6325,4296;PD6325,3943; PU6331,3943;PD6330,4297; PU6335,4298;PD6336,3944,6331,3943,6325,3943,6320,3943,6315,3943,6310,3943, 6305,3943,6300,3944; PU6261,3909;PD6251,3899; PU6246,3871;PD6264,3889; PU6272,3873;PD6249,3850; PU6257,3834;PD6281,3859; PU6292,3846;PD6267,3821; PU6280,3811;PD6305,3835; PU6319,3826;PD6296,3803; PU6316,3800;PD6335,3818; PU6318,3800;PD6289,3806,6264,3824,6249,3850,6246,3879,6255,3908,6276,3930, 6303,3942,6316,3942; PU6319,3942;PD6333,3942,6360,3930,6380,3908,6389,3879,6386,3850,6378,3835; PU6341,3805;PD6318,3800; PU4852,3408;PD4897,3782; PU4902,3780;PD4857,3405; PU4862,3403;PD4908,3778; PU4913,3777;PD4866,3402; PU4871,3402;PD4918,3777; PU4923,3776;PD4876,3402; PU4881,3402;PD4929,3777; PU4934,3777;PD4887,3404,4881,3402,4876,3402,4871,3402,4866,3402,4862,3403, 4857,3405,4852,3408; PU4918,3291;PD5129,3012; PU5125,3010;PD4912,3290; PU4908,3287;PD5120,3007; PU5115,3004;PD4904,3285; PU4900,3281;PD5111,3001; PU5107,2997;PD4896,3278; PU4892,3275;PD5104,2994; PU5100,2990;PD4889,3270,4892,3275,4896,3278,4900,3281,4904,3285,4908,3287, 4912,3290,4918,3291; PU4804,3374;PD4794,3365; PU4789,3335;PD4807,3354; PU4815,3338;PD4792,3315; PU4799,3299;PD4824,3324; PU4835,3312;PD4810,3286; PU4823,3276;PD4848,3300; PU4862,3291;PD4839,3268; PU4859,3265;PD4878,3283; PU4891,3273;PD4889,3270; PU4861,3265;PD4832,3271,4807,3289,4792,3315,4789,3345,4799,3373,4819,3395, 4846,3407,4853,3407; PU4885,3403;PD4903,3395,4923,3373,4933,3345,4929,3315,4916,3291; PU4890,3271;PD4861,3265; PU3209,3403;PD2972,3149; PU2969,3154;PD3207,3409; PU3204,3413;PD2965,3158; PU2962,3162;PD3201,3416; PU3197,3420;PD2958,3166; PU2954,3169;PD3193,3423; PU3189,3426;PD2950,3172; PU2945,3175;PD3183,3427,3189,3426,3193,3423,3197,3420,3201,3416,3204,3413, 3207,3409,3209,3403; PU3223,3536;PD3205,3921; PU3210,3920;PD3228,3534; PU3233,3534;PD3215,3919; PU3221,3919;PD3238,3534; PU3243,3534;PD3226,3919; PU3231,3920;PD3248,3535; PU3253,3536;PD3236,3921; PU3242,3922;PD3258,3537,3253,3536,3248,3535,3243,3534,3238,3534,3233,3534, 3228,3534,3223,3536; PU3187,3503;PD3177,3493; PU3172,3464;PD3190,3482; PU3198,3466;PD3175,3444; PU3182,3428;PD3207,3452; PU3218,3440;PD3203,3425; PU3208,3407;PD3230,3429; PU3245,3419;PD3222,3397; PU3242,3394;PD3260,3412; PU3281,3409;PD3271,3399; PU3243,3394;PD3214,3400,3208,3404; PU3185,3427;PD3175,3443,3172,3473,3181,3501,3201,3524,3226,3535; PU3255,3536;PD3258,3536,3286,3524,3306,3501,3315,3473,3312,3443,3297,3417, 3273,3400,3243,3394; PU3066,2734;PD2923,3040; PU2928,3041;PD3072,2733; PU3077,2734;PD2933,3042; PU2938,3044;PD3082,2736; PU3086,2738;PD2943,3047; PU2948,3049;PD3091,2740; PU3095,2743;PD2952,3052; PU2957,3055;PD3098,2748,3095,2743,3091,2740,3086,2738,3082,2736,3077,2734, 3072,2733,3066,2734; PU3096,2607;PD2917,2238; PU2913,2241;PD3092,2611; PU3088,2614;PD2908,2244; PU2904,2247;PD3083,2617; PU3079,2619;PD2899,2249; PU2894,2251;PD3074,2621; PU3069,2622;PD2889,2253; PU2884,2254;PD3064,2623,3069,2622,3074,2621,3079,2619,3083,2617,3088,2614, 3092,2611,3096,2607; PU3054,2716;PD3044,2707; PU3039,2677;PD3057,2696; PU3065,2680;PD3042,2657; PU3050,2641;PD3074,2666; PU3086,2653;PD3060,2628; PU3079,2623;PD3098,2642; PU3112,2633;PD3092,2612; PU3109,2607;PD3128,2625; PU3148,2622;PD3138,2612; PU3111,2607;PD3093,2611; PU3068,2623;PD3057,2631,3042,2657,3039,2686,3049,2715,3066,2734; PU3098,2749;PD3126,2749,3153,2737,3173,2715,3182,2686,3179,2657,3164,2631, 3140,2613,3111,2607; PU5233,2068;PD5564,2068; PU5563,2062;PD5227,2064; PU5225,2059;PD5562,2057; PU5562,2051;PD5224,2054; PU5224,2049;PD5562,2046; PU5562,2041;PD5225,2044; PU5227,2039;PD5563,2035; PU5564,2030;PD5232,2035,5227,2039,5225,2044,5224,2049,5224,2054,5225,2059, 5227,2064,5233,2068; PU5140,1992;PD4884,1713; PU4881,1717;PD5139,1999; PU5136,2003;PD4878,1721; PU4874,1725;PD5133,2007; PU5130,2010;PD4870,1729; PU4866,1732;PD5125,2013; PU5121,2015;PD4861,1735; PU4857,1738;PD5115,2015,5121,2015,5125,2013,5130,2010,5133,2007,5136,2003, 5139,1999,5140,1992; PU5115,2090;PD5106,2080; PU5100,2051;PD5118,2069; PU5126,2053;PD5103,2031; PU5111,2015;PD5135,2039; PU5146,2026;PD5137,2018; PU5140,1997;PD5159,2016; PU5173,2006;PD5150,1984; PU5170,1980;PD5189,1999; PU5209,1996;PD5200,1986; PU5172,1980;PD5142,1987,5140,1989; PU5112,2015;PD5103,2030,5100,2059,5110,2088,5130,2110,5157,2122,5187,2122, 5214,2110,5234,2088,5239,2072; PU5240,2030;PD5240,2030,5225,2004,5201,1987,5172,1980; PU6567,5493;PD6621,5766; PU6626,5763;PD6570,5485; PU6574,5482;PD6631,5761; PU6636,5760;PD6579,5481; PU6583,5480;PD6642,5759; PU6647,5758;PD6588,5480; PU6593,5481;PD6652,5758; PU6658,5758;PD6599,5486,6593,5481,6588,5480,6583,5480,6579,5481,6574,5482, 6570,5485,6567,5493; PU6515,5471;PD6505,5462; PU6500,5433;PD6518,5451; PU6525,5435;PD6503,5412; PU6510,5396;PD6535,5421; PU6546,5408;PD6521,5383; PU6534,5373;PD6558,5397; PU6572,5388;PD6550,5365; PU6570,5362;PD6588,5380; PU6609,5377;PD6599,5368; PU6571,5362;PD6542,5368,6518,5386,6503,5411,6500,5441,6509,5469,6529,5492, 6556,5504,6563,5504; PU6607,5495;PD6613,5492,6633,5469,6642,5441,6639,5411,6624,5386,6600,5368, 6571,5362; PU4973,2626;PD5108,2891; PU5112,2888;PD4976,2620; PU4979,2616;PD5117,2885; PU5122,2882;PD4983,2613; PU4988,2611;PD5126,2879; PU5131,2877;PD4993,2609; PU4998,2608;PD5136,2876; PU5141,2874;PD5004,2610,4998,2608,4993,2609,4988,2611,4983,2613,4979,2616, 4976,2620,4973,2626; PU5003,2501;PD5161,2123; PU5156,2122;PD4998,2499; PU4993,2497;PD5151,2121; PU5146,2119;PD4988,2495; PU4984,2493;PD5142,2117; PU5137,2115;PD4979,2491; PU4974,2489;PD5132,2112; PU5128,2109;PD4970,2487,4974,2489,4979,2491,4984,2493,4988,2495,4993,2497, 4998,2499,5003,2501; PU4902,2597;PD4893,2588; PU4887,2558;PD4905,2577; PU4913,2560;PD4890,2538; PU4898,2522;PD4922,2547; PU4933,2534;PD4908,2509; PU4921,2498;PD4946,2523; PU4960,2513;PD4937,2491; PU4958,2488;PD4976,2506; PU4996,2503;PD4989,2496; PU4958,2488;PD4929,2494,4905,2512,4891,2537,4887,2567,4896,2595,4916,2617, 4944,2630,4973,2630; PU5006,2611;PD5020,2595,5030,2567,5027,2537,5012,2512,4992,2497; PU4981,2493;PD4958,2488; PU7429,5516;PD7478,5785; PU7483,5783;PD7432,5509; PU7436,5506;PD7488,5781; PU7493,5779;PD7441,5505; PU7446,5504;PD7499,5778; PU7504,5778;PD7450,5503; PU7455,5505;PD7510,5777; PU7515,5778;PD7461,5510,7455,5505,7450,5503,7446,5504,7441,5505,7436,5506, 7432,5509,7429,5516; PU7378,5495;PD7369,5486; PU7363,5456;PD7381,5475; PU7388,5458;PD7366,5436; PU7373,5420;PD7398,5445; PU7409,5432;PD7384,5407; PU7397,5396;PD7421,5421; PU7435,5411;PD7413,5389; PU7433,5386;PD7451,5404; PU7472,5401;PD7463,5392; PU7434,5386;PD7405,5392,7381,5410,7366,5435,7363,5465,7372,5493,7392,5515, 7419,5527,7425,5527; PU7468,5518;PD7476,5515,7496,5493,7505,5465,7502,5435,7487,5410,7463,5392, 7434,5386; PU3560,3271;PD3295,3416; PU3299,3420;PD3567,3273; PU3570,3277;PD3302,3424; PU3305,3428;PD3573,3280; PU3575,3285;PD3308,3433; PU3310,3438;PD3577,3289; PU3578,3294;PD3312,3443; PU3313,3448;PD3576,3301,3578,3294,3577,3289,3575,3285,3573,3280,3570,3277, 3567,3273,3560,3271; PU3576,3302;PD3594,3320; PU3645,3323;PD3556,3234; PU3573,3205;PD3674,3305; PU3692,3276;PD3603,3187; PU3653,3191;PD3688,3226; PU3624,3184;PD3595,3190,3571,3208,3556,3233,3553,3263,3556,3270; PU3575,3305;PD3582,3313,3609,3325,3638,3325,3665,3313,3685,3291,3694,3263, 3691,3233,3677,3208,3652,3190,3624,3184; PU4554,3220;PD4790,3326; PU4791,3320;PD4551,3213; PU4551,3208;PD4792,3315; PU4794,3310;PD4553,3204; PU4555,3199;PD4796,3305; PU4799,3301;PD4557,3195; PU4561,3191;PD4802,3296; PU4805,3292;PD4568,3189,4561,3191,4557,3195,4555,3199,4553,3204,4551,3208, 4551,3213,4554,3220; PU4441,3209;PD4476,3245; PU4526,3248;PD4437,3159; PU4455,3130;PD4556,3230; PU4563,3190;PD4484,3112; PU4535,3115;PD4570,3151; PU4505,3109;PD4476,3115,4452,3132,4438,3158,4434,3187,4444,3216,4464,3238, 4490,3249,4520,3249,4547,3238,4558,3226; PU4576,3188;PD4576,3187,4573,3158,4558,3132,4534,3115,4505,3109; PU2441,2163;PD2432,2154; PU2426,2124;PD2444,2142; PU2451,2126;PD2429,2103; PU2436,2087;PD2461,2112; PU2472,2099;PD2447,2074; PU2460,2064;PD2484,2088; PU2498,2079;PD2476,2056; PU2496,2054;PD2514,2071; PU2535,2069;PD2526,2060; PU2497,2054;PD2468,2060,2444,2077,2429,2103,2426,2132,2436,2160,2455,2182, 2482,2194,2498,2194; PU2537,2068;PD2526,2060,2497,2054; PU3485,2744;PD3183,2676; PU3183,2681;PD3489,2749; PU3489,2754;PD3182,2686; PU3182,2692;PD3489,2759; PU3488,2764;PD3181,2697; PU3179,2702;PD3486,2769; PU3484,2773;PD3177,2707; PU3175,2712;PD3478,2777,3484,2773,3486,2769,3488,2764,3489,2759,3489,2754, 3489,2749,3485,2744; PU3538,2847;PD3595,3190; PU3600,3188;PD3543,2846; PU3548,2845;PD3605,3187; PU3610,3186;PD3553,2844; PU3558,2843;PD3615,3185; PU3620,3184;PD3562,2842; PU3567,2841;PD3625,3184; PU3630,3184;PD3573,2841,3567,2841,3562,2842,3558,2843,3553,2844,3548,2845, 3543,2846,3538,2847; PU3479,2803;PD3514,2838; PU3564,2841;PD3492,2770; PU3493,2724;PD3593,2824; PU3611,2795;PD3523,2706; PU3573,2709;PD3608,2744; PU3543,2703;PD3514,2709,3491,2726,3482,2741; PU3473,2779;PD3473,2781,3482,2809,3502,2831,3528,2843,3550,2843; PU3562,2841;PD3585,2831,3605,2809,3614,2781,3611,2752,3596,2726,3572,2709, 3543,2703; PU5990,5218;PD5709,5341; PU5712,5345;PD5998,5220; PU6002,5223;PD5715,5350; PU5718,5354;PD6005,5227; PU6006,5231;PD5720,5359; PU5722,5364;PD6008,5236; PU6008,5241;PD5723,5370; PU5724,5375;PD6003,5248,6008,5241,6008,5236,6006,5231,6005,5227,6002,5223, 5998,5220,5990,5218; PU6103,5253;PD6500,5423; PU6501,5418;PD6102,5248; PU6103,5243;PD6503,5413; PU6504,5408;PD6105,5238; PU6107,5234;PD6506,5403; PU6509,5398;PD6109,5229; PU6112,5225;PD6512,5394; PU6515,5390;PD6116,5222,6112,5225,6109,5229,6107,5234,6105,5238,6103,5243, 6102,5248,6103,5253; PU;PW0.4; PU6000,5258;PD6001,5258; PU6000,5211;PD6001,5211; PU6023,5234;PD6024,5234; PU6047,5258;PD6048,5258; PU6000,5164;PD6001,5164; PU6023,5187;PD6024,5187; PU6047,5211;PD6048,5211; PU6070,5234;PD6071,5234; PU6094,5258;PD6095,5258; PU6047,5164;PD6048,5164; PU6070,5187;PD6071,5187; PU6094,5211;PD6095,5211; PU6094,5164;PD6095,5164; PU;PW0.3; PU6047,5140;PD6018,5146,5994,5163,5979,5189,5976,5217; PU5996,5258;PD6005,5268,6032,5280,6061,5280,6088,5268,6103,5252; PU6116,5222;PD6117,5218,6114,5189,6100,5163,6076,5146,6047,5140; PU7932,4830;PD7967,4795; PU8017,4791;PD7929,4880; PU7946,4909;PD8047,4809; PU8064,4838;PD7976,4927; PU8026,4924;PD8061,4889; PU7997,4788;PD7968,4795,7944,4812,7929,4837,7926,4867,7935,4895,7955,4916, 7982,4929,8011,4929,8038,4916,8058,4895,8067,4867,8064,4837,8049,4812, 8025,4795,7997,4788; PU6921,5266;PD6628,5390; PU6631,5394;PD6927,5269; PU6930,5273;PD6634,5398; PU6636,5403;PD6932,5277; PU6934,5281;PD6638,5408; PU6640,5413;PD6935,5286; PU6936,5291;PD6641,5418; PU6642,5423;PD6935,5297,6936,5291,6935,5286,6934,5281,6932,5277,6930,5273, 6927,5269,6921,5266; PU7044,5300;PD7364,5445; PU7365,5440;PD7044,5294; PU7046,5289;PD7366,5435; PU7368,5430;PD7048,5285; PU7050,5280;PD7370,5425; PU7373,5421;PD7052,5276; PU7055,5272;PD7376,5416; PU7379,5412;PD7059,5268,7055,5272,7052,5276,7050,5280,7048,5285,7046,5289, 7044,5294,7044,5300; PU6918,5255;PD6933,5270; PU6943,5257;PD6921,5235; PU6928,5219;PD6952,5243; PU6964,5230;PD6938,5205; PU6952,5195;PD6976,5219; PU6990,5210;PD6968,5188; PU6988,5185;PD7006,5202; PU7027,5200;PD7018,5191; PU6989,5185;PD6960,5191,6936,5208,6921,5234,6918,5263,6919,5265; PU6934,5298;PD6947,5313,6974,5325,7003,5325,7030,5313,7044,5297; PU7057,5270;PD7059,5263,7056,5234,7041,5208,7017,5191,6989,5185; PU4139,3781;PD4117,3787,4102,3802,4096,3824,4102,3845,4117,3860,4139,3866, 4160,3860,4176,3845,4181,3824,4176,3802,4160,3787,4139,3781; PU6123,4608;PD6284,4432; PU6279,4429;PD6114,4610; PU6109,4608;PD6275,4426; PU6271,4423;PD6105,4606; PU6102,4603;PD6267,4420; PU6263,4415;PD6099,4599; PU6097,4594;PD6259,4411; PU6256,4407;PD6098,4586,6097,4594,6099,4599,6102,4603,6105,4606,6109,4608, 6114,4610,6123,4608; PU6053,4706;PD6032,5141; PU6037,5140;PD6058,4705; PU6063,4705;PD6043,5140; PU6048,5140;PD6068,4705; PU6073,4705;PD6,5933,6327,5929; PU6230,5968;PD6307,5890; PU6298,5947;PD6247,5998; PU6277,6015;PD6354,5937; PU6292,5888;PD6264,5895,6242,5912,6230,5938,6230,5967,6242,5992,6264,6010, 6292,6016,6320,6010,6342,5992,6355,5967,6355,5938,6345,5918; PU6307,5892;PD6292,5888; PU3209,1495;PD3061,1463; PU3061,1468;PD3216,1500; PU3218,1505;PD3061,1473; PU3060,1477;PD3218,1509; PU3218,1513;PD3059,1482; PU3058,1487;PD3216,1517; PU3212,1521;PD3056,1491; PU3054,1496;PD3203,1523,3212,1521,3216,1517,3218,1513,3218,1509,3218,1505, 3216,1500,3209,1495; PU3186,1536;PD3178,1527; PU3191,1469;PD3213,1492; PU3226,1481;PD3204,1459; PU3220,1453;PD3240,1472; PU3257,1465;PD3243,1451; PU3236,1451;PD3208,1457,3186,1475,3184,1479; PU3173,1528;PD3173,1529,3186,1555,3208,1573,3236,1579,3264,1573,3286,1555, 3298,1529,3298,1500,3286,1475,3264,1457,3236,1451; PU4496,2886;PD4492,2876; PU4487,2879;PD4494,2895; PU4494,2905;PD4483,2881; PU4479,2883;PD4492,2915; PU4492,2924;PD4475,2886; PU4470,2887;PD4490,2934; PU4489,2943;PD4465,2888; PU4460,2889;PD4488,2952; PU4579,3024;PD4565,3010; PU4585,3130;PD4607,3113,4619,3087,4619,3059,4607,3033,4585,3016,4565,3011; PU;PW0.4; PU4345,2482;PD4342,2490,4337,2498,4331,2503,4323,2509,4315,2511,4310,2513, 4302,2513,4297,2511,4289,2509,4281,2503,4276,2498,4271,2490,4268,2482, 4266,2477,4266,2416,4268,2411,4271,2403,4276,2395,4281,2390,4289,2384, 4297,2382,4302,2381,4310,2381,4315,2382,4323,2384,4331,2390,4337,2395, 4342,2403,4345,2411; PU4380,2460;PD4380,2381,4380,2424,4382,2429,4384,2437,4390,2445,4395,2451, 4403,2456,4411,2458,4416,2460,4424,2460,4429,2458,4437,2456,4445,2451, 4450,2445; PU4498,2381;PD4494,2394,4490,2407,4487,2420,4486,2427,4484,2440,4484,2453, 4486,2466,4487,2473,4490,2486,4494,2500,4498,2513; PU4532,2486;PD4559,2513,4559,2381; PU4599,2381;PD4603,2394,4607,2407,4610,2420,4611,2427,4613,2440,4613,2453, 4611,2466,4610,2473,4607,2486,4603,2500,4599,2513; PU4430,1793;PD4437,1793,4443,1794,4451,1797,4459,1802,4464,1807,4469,1815, 4472,1823,4473,1828,4473,1889,4472,1895,4469,1902,4464,1910,4459,1916, 4451,1921,4443,1924,4437,1925,4430,1925,4424,1924,4416,1921,4408,1916, 4403,1910,4398,1902,4395,1895,4394,1889,4394,1828,4395,1823,4398,1815, 4403,1807,4408,1802,4416,1797,4424,1794,4430,1793; PU4521,1793;PD4517,1806,4513,1819,4510,1833,4509,1839,4507,1852,4507,1865, 4509,1879,4510,1885,4513,1899,4517,1912,4521,1925; PU4555,1899;PD4581,1925,4581,1793; PU4622,1793;PD4626,1806,4630,1819,4633,1833,4634,1839,4636,1852,4636,1865, 4634,1879,4633,1885,4630,1899,4626,1912,4622,1925; PU4175,1587;PD4183,1587,4188,1588,4196,1591,4204,1596,4209,1602,4215,1609, 4217,1617,4218,1623,4218,1684,4217,1689,4215,1697,4209,1705,4204,1710, 4196,1715,4188,1718,4183,1719,4175,1719,4170,1718,4162,1715,4154,1710, 4149,1705,4143,1697,4141,1689,4139,1684,4139,1623,4141,1617,4143,1609, 4149,1602,4154,1596,4162,1591,4170,1588,4175,1587; PU4266,1587;PD4262,1600,4258,1614,4256,1627,4254,1633,4253,1647,4253,1660, 4254,1673,4256,1680,4258,1693,4262,1706,4266,1719; PU4302,1689;PD4305,1697,4310,1705,4315,1710,4323,1715,4331,1718,4336,1719, 4344,1719,4350,1718,4358,1715,4365,1710,4371,1705,4376,1697,4379,1689, 4380,1684,4380,1676,4379,1670,4376,1662,4371,1654,4365,1649,4300,1587, 4380,1587; PU4414,1587;PD4418,1600,4422,1614,4425,1627,4426,1633,4427,1647,4427,1660, 4426,1673,4425,1680,4422,1693,4418,1706,4414,1719; PU3718,3536;PD3718,3669,3762,3669,3768,3667,3775,3665,3780,3661,3784,3657, 3788,3651,3791,3645,3791,3638,3791,3632,3788,3625,3784,3620,3780,3616, 3775,3612,3768,3609,3762,3608,3718,3608,3762,3608,3767,3606,3775,3604, 3783,3598,3788,3593,3793,3585,3796,3577,3796,3572,3796,3567,3793,3559, 3788,3551,3783,3546,3775,3540,3767,3538,3762,3536,3718,3536; PU3845,3536;PD3841,3550,3837,3563,3834,3576,3833,3583,3831,3596,3831,3609, 3833,3622,3834,3629,3837,3642,3841,3655,3845,3669; PU3879,3642;PD3906,3669,3906,3536; PU3946,3536;PD3950,3550,3954,3563,3957,3576,3958,3583,3960,3596,3960,3609, 3958,3622,3957,3629,3954,3642,3950,3655,3946,3669; PU6206,5065;PD6206,5197,6250,5197,6256,5195,6263,5193,6268,5189,6272,5185, 6276,5180,6279,5173,6279,5166,6279,5160,6276,5153,6272,5148,6268,5144, 6263,5140,6256,5137,6250,5136,6206,5136,6250,5136,6255,5135,6263,5132, 6271,5127,6276,5121,6282,5113,6284,5105,6284,5100,6284,5095,6282,5087, 6276,5079,6271,5074,6263,5068,6255,5066,6250,5065,6206,5065; PU6333,5065;PD6329,5078,6325,5091,6322,5104,6321,5111,6320,5124,6320,5137, 6321,5150,6322,5157,6325,5170,6329,5184,6333,5197; PU6369,5166;PD6371,5174,6377,5182,6382,5187,6390,5193,6398,5195,6403,5197, 6411,5197,6416,5195,6424,5193,6432,5187,6438,5182,6443,5174,6446,5166, 6447,5161,6447,5153,6446,5148,6443,5140,6438,5132,6432,5127,6367,5065, 6447,5065; PU6481,5065;PD6485,5078,6489,5091,6492,5104,6493,5111,6494,5124,6494,5137, 6493,5150,6492,5157,6489,5170,6485,5184,6481,5197; PU3365,3458;PD3365,3591,3444,3458,3444,3591; PU3492,3458;PD3488,3471,3484,3485,3481,3498,3480,3504,3479,3518,3479,3531, 3480,3544,3481,3551,3484,3564,3488,3577,3492,3591; PU3531,3481;PD3536,3473,3541,3467,3549,3462,3557,3459,3562,3458,3570,3458, 3575,3459,3583,3462,3591,3467,3597,3473,3602,3481,3605,3489,3605,3494, 3605,3499,3602,3507,3597,3515,3591,3520,3583,3526,3575,3528,3570,3530, 3562,3530,3570,3530,3577,3531,3583,3534,3589,3538,3593,3541,3597,3547, 3599,3553,3599,3560,3599,3567,3597,3573,3593,3578,3589,3583,3583,3586, 3577,3589,3570,3591,3562,3591,3556,3589,3549,3586,3544,3583,3540,3578, 3536,3573; PU3640,3458;PD3644,3471,3648,3485,3651,3498,3652,3504,3653,3518,3653,3531, 3652,3544,3651,3551,3648,3564,3644,3577,3640,3591; PU3346,2508;PD3346,2640,3425,2508,3425,2640; PU3473,2508;PD3469,2521,3465,2534,3462,2548,3461,2554,3459,2567,3459,2580, 3461,2594,3462,2600,3465,2614,3469,2627,3473,2640; PU3567,2508;PD3567,2640,3507,2548,3586,2548; PU3621,2508;PD3625,2521,3629,2534,3631,2548,3633,2554,3634,2567,3634,2580, 3633,2594,3631,2600,3629,2614,3625,2627,3621,2640; PU4413,3370;PD4413,3502,4493,3370,4493,3502; PU4540,3370;PD4536,3383,4532,3397,4530,3410,4529,3416,4527,3429,4527,3443, 4529,3456,4530,3463,4532,3476,4536,3489,4540,3502; PU4579,3392;PD4584,3385,4589,3379,4597,3374,4605,3371,4611,3370,4618,3370, 4624,3371,4632,3374,4640,3379,4645,3385,4650,3392,4653,3400,4654,3406, 4654,3414,4653,3419,4650,3427,4645,3435,4640,3440,4632,3445,4624,3448, 4618,3449,4611,3449,4601,3448,4588,3447,4581,3444,4581,3502,4650,3502; PU4688,3370;PD4693,3383,4696,3397,4699,3410,4700,3416,4702,3429,4702,3443, 4700,3456,4699,3463,4696,3476,4693,3489,4688,3502; PU3620,2146;PD3620,2278,3699,2146,3699,2278; PU3747,2146;PD3743,2159,3739,2172,3736,2185,3735,2192,3734,2205,3734,2218, 3735,2231,3736,2238,3739,2251,3743,2265,3747,2278; PU3781,2278;PD3861,2278,3808,2146; PU3895,2146;PD3899,2159,3903,2172,3906,2185,3907,2192,3908,2205,3908,2218, 3907,2231,3906,2238,3903,2251,3899,2265,3895,2278; PU3551,1832;PD3551,1964,3631,1832,3631,1964; PU3678,1832;PD3675,1845,3670,1858,3668,1872,3667,1878,3665,1891,3665,1905, 3667,1918,3668,1925,3670,1938,3675,1951,3678,1964; PU3749,1832;PD3757,1832,3762,1833,3770,1836,3778,1841,3783,1846,3788,1854, 3791,1862,3791,1868,3791,1873,3788,1881,3783,1889,3778,1894,3770,1899, 3762,1902,3757,1903,3749,1903,3742,1905,3735,1907,3730,1911,3726,1915, 3722,1920,3719,1927,3719,1934,3719,1940,3722,1947,3726,1952,3730,1956, 3735,1960,3742,1963,3749,1964,3757,1964,3763,1963,3770,1960,3775,1956, 3779,1952,3783,1947,3786,1940,3786,1934,3786,1927,3783,1920,3779,1915, 3775,1911,3770,1907,3763,1905,3757,1903,3749,1903,3743,1902,3735,1899, 3727,1894,3722,1889,3717,1881,3714,1873,3714,1868,3714,1862,3717,1854, 3722,1846,3727,1841,3735,1836,3743,1833,3749,1832; PU3826,1832;PD3831,1845,3834,1858,3837,1872,3839,1878,3840,1891,3840,1905, 3839,1918,3837,1925,3834,1938,3831,1951,3826,1964; PU;SP;PG; 1s1U )-%azHzEGv4X2W䨮)E"0m9EȺx([w7wlq \F$!iY03M*m/.mndkNUH-)_HܻJ9";Q{~FlR1FݏVꄭ 'R0A U1:qܛD@Z-HETF'U:O.6䎫,=%u)'RRS?Z&h cچ5e"^.}ݷAZ3d'Yׇ6D4Qn,Y_;$db;|t8#>J đLp?4dv4̰MbɆ] ue$K_g{$Xʍkf7@^ݾ@Mu{0.HVJq؅vnѵ@%aI"R+F O+5^T fz>ENQ YZ{awL;ԁo꣧ FMfPWX6dx$qW,Q(g~TkN꺚7r 1]sܻjFh|ʜ`~7OeQ!3`sAJ"  F {9mRXS$m,UŞ)l+5rHC->dG̹4- 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PS4; PU;SP1;LA1,4,2,4; PU;PW0.3; PU2796,3039;PD2783,3052,2769,3064,2754,3075,2739,3084,2722,3092,2706,3099, 2690,3104,2674,3107,2657,3109,2642,3110,2627,3108,2612,3105,2598,3101, 2585,3095,2573,3087,2563,3078,2553,3068,2545,3057,2538,3044,2533,3030, 2530,3016,2528,3001,2527,2985,2529,2969,2531,2953,2536,2936,2542,2919, 2549,2903,2558,2887,2568,2872,2579,2857,2591,2843,2605,2830,2619,2818, 2634,2808,2649,2798,2665,2790,2682,2783,2698,2778,2714,2775,2730,2773, 2746,2772,2761,2774,2776,2777,2790,2781,2803,2787,2814,2795,2825,2804, 2834,2814,2843,2826,2849,2838,2854,2852,2858,2866,2860,2881,2860,2897, 2859,2913,2856,2930,2852,2946,2846,2963,2839,2979,2830,2995,2820,3010, 2809,3025,2796,3039; PU2815,2795;PD2824,2807,2828,2823,2827,2844,2821,2869,2810,2897,2794,2926, 2775,2956,2752,2985,2727,3012,2702,3037,2675,3059,2649,3075,2625,3087, 2604,3092,2586,3093,2572,3087; PU2749,3077;PD2731,3085,2712,3087,2692,3083,2672,3074,2653,3060,2635,3041, 2620,3018,2607,2992,2598,2965,2592,2936,2591,2908,2593,2881,2599,2856, 2609,2835,2622,2817,2638,2805; PU2532,2950;PD2540,2928,2553,2906,2572,2886,2596,2868,2623,2853,2653,2841, 2685,2833,2717,2830,2748,2830,2777,2835,2803,2844,2825,2856,2841,2872, 2852,2890,2857,2911,2856,2933; PU7950,2842;PD7937,2828,7924,2813,7913,2797,7903,2780,7895,2764,7888,2747, 7883,2730,7879,2713,7877,2696,7877,2680,7878,2665,7881,2650,7885,2636, 7891,2623,7899,2611,7908,2601,7919,2592,7930,2584,7943,2578,7957,2573, 7972,2570,7987,2569,8004,2569,8020,2571,8037,2575,8054,2580,8071,2587, 8088,2595,8104,2605,8120,2616,8135,2628,8150,2642,8163,2656,8175,2671, 8186,2687,8196,2703,8205,2720,8212,2737,8217,2754,8221,2771,8223,2787, 8223,2804,8222,2819,8219,2834,8215,2848,8208,2861,8201,2873,8192,2883, 8181,2892,8169,2900,8157,2906,8143,2910,8128,2913,8112,2915,8096,2915, 8080,2913,8063,2909,8046,2903,8029,2897,8012,2888,7996,2879,7980,2868, 7965,2855,7950,2842; PU8208,2729;PD8198,2710,8181,2693,8160,2678,8134,2666,8106,2656,8075,2650, 8043,2647,8011,2647,7981,2652,7953,2660,7930,2671,7910,2684,7897,2700, 7889,2718,7887,2737,7891,2755; PU7922,2589;PD7912,2600,7907,2617,7908,2638,7914,2663,7926,2692,7942,2722, 7962,2753,7986,2784,8012,2813,8040,2839,8068,2861,8096,2879,8121,2892, 8144,2899,8163,2900,8178,2894; PU8022,2894;PD8044,2901,8067,2902,8088,2897,8109,2886,8126,2870,8141,2848, 8153,2823,8161,2794,8164,2764,8163,2732,8157,2701,8148,2672,8134,2645, 8118,2622,8099,2603,8078,2590; PU6861,6032;PD6835,6048,6807,6058,6778,6065,6750,6065,6723,6060,6698,6051, 6676,6036,6659,6017,6646,5994,6639,5969,6637,5942,6641,5915,6650,5888, 6665,5862,6684,5839,6707,5820,6733,5804,6761,5793,6790,5787,6818,5786, 6846,5791,6870,5801,6892,5815,6910,5835,6922,5857,6930,5882,6931,5909, 6927,5936,6918,5963,6903,5989,6884,6012,6861,6032; PU6656,6013;PD6650,5999,6649,5982,6652,5963,6662,5943,6675,5922,6693,5900, 6715,5880,6739,5862,6765,5846,6791,5834,6818,5824,6843,5819,6865,5818, 6885,5820,6901,5828,6912,5838; PU6761,5793;PD6774,5791,6787,5794,6800,5803,6812,5816,6823,5833,6833,5855, 6840,5878,6846,5904,6849,5930,6850,5956,6848,5981,6844,6004,6838,6024, 6829,6040,6818,6052,6807,6059; PU6925,5944;PD6917,5962,6905,5979,6887,5994,6866,6006,6841,6014,6814,6020, 6786,6022,6758,6020,6731,6015,6706,6006,6684,5994,6666,5980,6652,5963, 6644,5945,6641,5926,6643,5907; PU7320,4355;PD7311,4383,7297,4409,7280,4432,7260,4451,7237,4465,7213,4474, 7189,4477,7166,4474,7143,4465,7123,4451,7106,4433,7092,4410,7083,4384, 7078,4356,7079,4326,7083,4297,7092,4268,7106,4242,7123,4219,7143,4201, 7166,4187,7190,4178,7214,4175,7238,4178,7260,4186,7280,4200,7297,4219, 7311,4241,7320,4268,7325,4296,7325,4325,7320,4355; PU7086,4285;PD7090,4280,7097,4277,7108,4276,7123,4277,7141,4280,7161,4284, 7183,4290,7206,4298,7228,4306,7250,4316,7269,4325,7286,4335,7300,4344, 7310,4353,7315,4360,7317,4367; PU7261,4187;PD7273,4196,7282,4210,7288,4228,7290,4250,7290,4275,7285,4302, 7278,4330,7267,4358,7255,4384,7240,4408,7223,4429,7206,4447,7189,4459, 7172,4466,7156,4468,7142,4465; PU7183,4476;PD7165,4472,7148,4462,7133,4448,7121,4428,7112,4405,7106,4378, 7104,4349,7106,4320,7111,4291,7120,4263,7132,4237,7147,4215,7164,4197, 7182,4184,7201,4177,7220,4175; PU6597,2241;PD6578,2238,6560,2233,6542,2227,6524,2220,6508,2212,6493,2203, 6478,2193,6465,2182,6454,2170,6444,2158,6436,2145,6429,2131,6424,2118, 6421,2104,6421,2091,6421,2077,6424,2064,6429,2051,6435,2038,6443,2026, 6453,2015,6464,2005,6477,1995,6491,1987,6507,1980,6523,1974,6540,1969, 6559,1966,6577,1964,6596,1963,6615,1963,6634,1965,6653,1969,6672,1973, 6690,1979,6707,1986,6724,1994,6739,2003,6753,2013,6766,2024,6778,2036, 6788,2048,6796,2061,6803,2074,6807,2088,6810,2102,6811,2116,6810,2129, 6808,2143,6803,2156,6796,2168,6788,2180,6778,2191,6767,2201,6754,2210, 6740,2219,6725,2226,6709,2232,6691,2237,6673,2240,6654,2242,6636,2243, 6617,2242,6597,2241; PU6459,2176;PD6448,2160,6443,2141,6445,2120,6453,2099,6468,2079,6488,2059, 6513,2041,6542,2025,6574,2012,6607,2003,6641,1997,6674,1996,6705,1999, 6732,2005,6755,2016,6772,2030; PU6570,1964;PD6587,1965,6604,1971,6623,1982,6641,1997,6658,2017,6674,2040, 6687,2065,6698,2092,6705,2119,6709,2146,6710,2171,6706,2193,6700,2212, 6690,2227,6677,2237,6662,2242; PU6808,2139;PD6801,2155,6786,2168,6765,2180,6738,2188,6706,2193,6671,2195, 6634,2193,6596,2188,6559,2179,6524,2168,6492,2154,6465,2138,6445,2120, 6430,2102,6423,2084,6423,2067; PU6679,5138;PD6749,5797; PU6754,5795;PD6682,5133; PU6686,5131;PD6759,5793; PU6764,5792;PD6691,5129; PU6695,5127;PD6769,5790; PU6774,5789;PD6699,5126; PU6703,5125;PD6779,5788; PU6784,5788;PD6708,5125; PU6712,5126;PD6789,5787; PU6712,5126;PD6708,5125,6703,5125,6699,5126,6695,5127,6691,5129,6686,5131, 6682,5133,6679,5138; PU6786,4904;PD7128,4455; PU7123,4452;PD6779,4903; PU6774,4902;PD7119,4448; PU7115,4444;PD6769,4899; PU6765,4897;PD7111,4440; PU7108,4435;PD6761,4894; PU6756,4891;PD7104,4431; PU7101,4426;PD6753,4887,6756,4891,6761,4894,6765,4897,6769,4899,6774,4902, 6779,4903,6786,4904; PU6760,5095;PD6737,5113,6713,5127; PU6678,5139;PD6659,5142,6633,5142,6610,5137,6589,5127,6572,5113,6558,5095, 6550,5073,6547,5049,6549,5023,6556,4998,6567,4972,6584,4948,6604,4926, 6627,4908,6652,4894,6678,4884,6705,4879,6730,4879,6752,4884; PU6786,4904;PD6792,4909,6805,4927,6813,4949,6817,4972,6815,4998,6808,5024, 6796,5049,6780,5073,6760,5095; PU6790,4906;PD6797,4917,6800,4932,6798,4950,6792,4971,6782,4992,6767,5015, 6750,5037,6730,5058,6708,5078,6685,5095,6662,5109,6639,5118,6619,5124, 6600,5126,6585,5123,6574,5115; PU6757,5097;PD6754,5098,6749,5095,6741,5089,6731,5080,6719,5068,6706,5055, 6691,5039,6676,5023,6662,5006,6648,4988,6635,4973,6625,4958,6616,4945, 6610,4935,6607,4928,6607,4924; PU6564,5103;PD6555,5087,6552,5068,6554,5046,6560,5023,6571,5000,6587,4977, 6606,4956,6627,4936,6652,4919,6677,4906,6702,4897,6727,4892,6750,4892, 6757,4894; PU6784,4904;PD6787,4905,6800,4918; PU3775,6240;PD3745,6225,3718,6206,3695,6184,3677,6160,3664,6135,3657,6110, 3657,6086,3663,6063,3675,6043,3693,6027,3716,6014,3742,6006,3772,6003, 3804,6005,3836,6011,3868,6022,3898,6038,3925,6056,3948,6078,3967,6102, 3979,6127,3986,6152,3986,6177,3980,6199,3968,6219,3950,6236,3927,6248, 3901,6256,3871,6260,3839,6258,3807,6251,3775,6240; PU3700,6189;PD3717,6204,3739,6215,3764,6224,3791,6229,3820,6230,3848,6228, 3876,6222,3901,6212,3923,6199,3941,6184,3955,6166,3964,6147,3967,6128, 3965,6109,3957,6090,3944,6073; PU3975,6210;PD3976,6200,3972,6188,3962,6174,3947,6158,3927,6141,3903,6124, 3875,6107,3846,6091,3816,6076,3786,6064,3757,6054,3731,6047,3708,6043, 3690,6043,3676,6046,3669,6053; PU3835,6011;PD3816,6008,3798,6009,3780,6016,3764,6026,3749,6041,3738,6059, 3730,6081,3726,6103,3725,6128,3727,6152,3734,6175,3744,6197,3757,6216, 3772,6232,3789,6244,3808,6251; PU3180,4613;PD3180,4584,3185,4556,3194,4530,3207,4507,3224,4487,3244,4472, 3267,4461,3291,4456,3315,4457,3339,4463,3362,4474,3382,4490,3400,4511, 3414,4535,3423,4562,3428,4590,3428,4618,3424,4646,3415,4673,3401,4696, 3384,4716,3364,4731,3342,4742,3317,4747,3293,4746,3269,4740,3247,4728, 3226,4712,3209,4692,3195,4668,3185,4641,3180,4613; PU3191,4659;PD3187,4642,3187,4623,3191,4603,3201,4583,3213,4564,3230,4546, 3249,4531,3270,4518,3293,4509,3316,4502,3339,4500,3360,4502,3379,4507, 3396,4516,3408,4529,3417,4544; PU3308,4456;PD3320,4459,3331,4468,3341,4482,3350,4500,3357,4523,3362,4548, 3364,4576,3365,4604,3363,4632,3359,4660,3353,4685,3345,4706,3335,4724, 3324,4737,3312,4745,3300,4747; PU3414,4674;PD3404,4688,3391,4698,3374,4704,3355,4706,3334,4705,3311,4699, 3288,4690,3266,4677,3246,4661,3227,4643,3212,4624,3200,4604,3192,4583, 3188,4563,3189,4545,3195,4529; PU7337,2779;PD7897,2767; PU7895,2762;PD7331,2776; PU7328,2772;PD7892,2757; PU7890,2752;PD7326,2768; PU7325,2764;PD7888,2747; PU7886,2742;PD7323,2761; PU7323,2757;PD7885,2737; PU7883,2732;PD7323,2753; PU7325,2749;PD7882,2727; PU7325,2749;PD7323,2753,7323,2757,7323,2761,7325,2764,7326,2768,7328,2772, 7331,2776,7337,2779; PU7147,2647;PD6747,2215; PU6742,2218;PD7146,2653; PU7142,2657;PD6737,2220; PU6731,2223;PD7139,2660; PU7135,2664;PD6726,2225; PU6721,2228;PD7131,2667; PU7127,2670;PD6715,2230; PU6709,2232;PD7121,2670,7127,2670,7131,2667,7135,2664,7139,2660,7142,2657, 7146,2653,7147,2647; PU7145,2835;PD7129,2810,7116,2783,7108,2755,7106,2728,7108,2703,7115,2679, 7120,2671; PU7148,2641;PD7161,2633,7183,2627,7208,2627,7233,2632,7258,2642,7282,2657, 7305,2677,7325,2699,7341,2724,7343,2729; PU7363,2794;PD7364,2806,7362,2832,7355,2855,7344,2875,7328,2890,7309,2901, 7287,2907,7262,2907,7237,2902,7212,2892,7188,2877,7165,2858,7145,2835; PU7319,2692;PD7319,2697,7315,2704,7309,2713,7299,2724,7287,2738,7273,2752, 7258,2767,7242,2782,7225,2796,7209,2810,7194,2821,7180,2831,7169,2838, 7160,2842,7154,2843,7151,2842; PU7329,2889;PD7319,2894,7305,2894,7289,2889,7271,2879,7251,2866,7231,2848, 7211,2827,7192,2804,7174,2779,7159,2754,7147,2730,7138,2707,7133,2686, 7132,2670; PU7147,2644;PD7154,2640,7174,2636,7197,2636,7220,2642,7245,2652,7269,2667, 7292,2686,7312,2708,7330,2732,7334,2739; PU7355,2790;PD7359,2809,7359,2832,7355,2853,7346,2871; PU6901,3767;PD7125,4218; PU7128,4214;PD6903,3761; PU6906,3757;PD7132,4210; PU7136,4207;PD6909,3755; PU6913,3753;PD7140,4203; PU7144,4200;PD6917,3751; PU6921,3750;PD7148,4197; PU7152,4194;PD6926,3750; PU6932,3752;PD7157,4192; PU6932,3752;PD6926,3750,6921,3750,6917,3751,6913,3753,6909,3755,6906,3757, 6903,3761,6901,3767; PU6924,3550;PD7204,2888; PU7200,2885;PD6919,3548; PU6914,3546;PD7195,2882; PU7190,2879;PD6910,3543; PU6905,3540;PD7186,2876; PU7182,2873;PD6900,3538; PU6896,3535;PD7177,2869; PU7173,2866;PD6891,3532,6896,3535,6900,3538,6905,3540,6910,3543,6914,3546, 6919,3548,6924,3550; PU6773,3726;PD6757,3705,6746,3681,6738,3656,6736,3631,6739,3607,6746,3584, 6758,3564,6773,3547,6793,3534,6814,3526,6838,3522,6862,3524,6887,3530, 6889,3531; PU6925,3551;PD6932,3556,6950,3574,6966,3596,6977,3619,6984,3644,6987,3669, 6984,3693,6977,3716,6965,3736,6950,3753,6942,3758; PU6900,3776;PD6885,3778,6861,3777,6836,3771,6813,3760,6791,3745,6773,3726; PU6761,3711;PD6759,3705,6760,3696,6765,3686,6774,3674,6786,3661,6802,3648, 6819,3635,6838,3623,6858,3611,6878,3601,6898,3593,6916,3588,6932,3584, 6945,3583,6955,3585,6962,3589; PU6816,3526;PD6832,3525,6849,3529,6867,3538,6884,3551,6901,3568,6916,3588, 6929,3610,6939,3634,6946,3659,6950,3683,6951,3706,6948,3727,6942,3745, 6936,3754; PU6961,3742;PD6948,3752,6939,3756; PU6902,3761;PD6894,3760,6872,3754,6850,3744,6828,3731,6808,3714,6790,3695, 6774,3674,6762,3653,6753,3630,6749,3610,6749,3590,6754,3573,6762,3559; PU3860,5324;PD3811,6006; PU3816,6006;PD3865,5323; PU3870,5324;PD3822,6008; PU3827,6009;PD3875,5324; PU3880,5326;PD3833,6010; PU3838,6011;PD3885,5327; PU3890,5329;PD3844,6013; PU3849,6015;PD3894,5332,3890,5329,3885,5327,3880,5326,3875,5324,3870,5324, 3865,5323,3860,5324; PU3802,5099;PD3409,4684; PU3406,4689;PD3799,5103; PU3795,5107;PD3403,4693; PU3400,4698;PD3791,5110; PU3786,5112;PD3397,4702; PU3393,4707;PD3782,5115; PU3777,5117;PD3389,4710; PU3385,4715;PD3771,5119,3777,5117,3782,5115,3786,5112,3791,5110,3795,5107, 3799,5103,3802,5099; PU3836,5317;PD3809,5303,3786,5284,3767,5263,3751,5240,3742,5216,3737,5192, 3738,5169,3745,5147,3757,5128,3767,5119; PU3802,5098;PD3821,5092,3848,5089,3877,5090,3906,5097,3934,5108,3960,5122, 3984,5141,4004,5162,4019,5185,4029,5209,4033,5233,4032,5257,4025,5278, 4012,5297,3995,5313,3974,5325,3949,5333,3922,5336,3897,5335; PU3855,5325;PD3836,5317; PU3842,5320;PD3838,5315,3836,5306,3835,5294,3837,5279,3840,5261,3845,5241, 3852,5220,3860,5199,3869,5178,3878,5158,3888,5141,3898,5127,3907,5115, 3916,5108,3923,5104,3928,5105; PU3750,5139;PD3759,5127,3774,5119,3782,5117; PU3793,5115;PD3814,5114,3839,5117,3866,5123,3893,5133,3920,5147,3946,5162, 3969,5180,3989,5199,4005,5218,4017,5237,4023,5256,4025,5272,4020,5286; PU4033,5248;PD4029,5264,4019,5279,4004,5291,3985,5300,3962,5306,3935,5308, 3907,5306,3878,5301,3850,5292,3822,5281,3797,5266,3776,5250,3758,5232, 3746,5214,3739,5195,3737,5177; PU3192,2985;PD2854,2939; PU2853,2944;PD3197,2989; PU3198,2993;PD2851,2949; PU2849,2954;PD3198,2997; PU3197,3001;PD2848,2959; PU2846,2964;PD3196,3005; PU3193,3008;PD2843,2969; PU2841,2974;PD3190,3011; PU3181,3014;PD2839,2979; PU3181,3014;PD3190,3011,3193,3008,3196,3005,3197,3001,3198,2997,3198,2993, 3197,2989,3192,2985; PU3343,3102;PD3319,3119,3292,3131,3265,3139,3238,3142,3212,3139,3189,3132, 3168,3120,3151,3104,3138,3084,3131,3061,3129,3036,3129,3029; PU3153,2960;PD3171,2937,3192,2916,3216,2900,3242,2887,3269,2879,3296,2877, 3322,2879,3346,2886,3367,2898,3384,2915,3396,2934,3404,2957,3406,2982, 3403,3008,3395,3034,3382,3059,3364,3082,3343,3102; PU3380,2911;PD3384,2918,3384,2930,3379,2944,3369,2961,3356,2979,3340,2999, 3320,3019,3299,3039,3276,3058,3253,3074,3230,3089,3210,3100,3191,3107, 3175,3111,3162,3111,3154,3107; PU3339,3105;PD3333,3106,3326,3102,3315,3096,3304,3086,3290,3073,3276,3058, 3262,3040,3247,3022,3234,3003,3221,2984,3211,2967,3203,2950,3197,2937, 3193,2925,3193,2918,3196,2913; PU3131,3061;PD3129,3038,3130,3028; PU3158,2962;PD3172,2945,3193,2925,3218,2910,3244,2897,3271,2889,3298,2886, 3324,2887,3347,2893,3368,2904,3384,2918,3397,2937,3404,2958; PU3779,2418;PD3352,2889; PU3356,2891;PD3784,2420; PU3789,2422;PD3361,2894; PU3365,2897;PD3794,2424; PU3799,2426;PD3369,2900; PU3373,2904;PD3803,2428; PU3808,2430;PD3377,2907; PU3381,2911;PD3813,2431,3808,2430,3803,2428,3799,2426,3794,2424,3789,2422, 3784,2420,3779,2418; PU3912,2442;PD3876,2443,3841,2440,3817,2433; PU3784,2420;PD3779,2418,3754,2400,3735,2380,3722,2357,3716,2332,3717,2306, 3725,2280,3739,2256,3760,2234,3785,2215,3816,2200,3849,2188,3884,2182, 3920,2181,3955,2185,3987,2193,4016,2207,4041,2224,4060,2245,4073,2268, 4079,2293,4079,2319,4071,2344,4057,2368,4036,2390,4010,2409,3980,2425, 3947,2436,3912,2442; PU3718,2340;PD3723,2352,3736,2362,3754,2369,3778,2375,3807,2379,3839,2379, 3873,2378,3909,2373,3944,2367,3977,2358,4007,2347,4033,2335,4054,2322, 4069,2310,4077,2296,4078,2284; PU3970,2429;PD3982,2421,3990,2409,3995,2393,3995,2374,3993,2353,3986,2330, 3976,2307,3963,2283,3948,2261,3930,2241,3912,2223,3893,2209,3874,2199, 3856,2193,3839,2192,3825,2196; PU4001,2199;PD3977,2191,3949,2187,3920,2188,3889,2195,3859,2205,3830,2220, 3804,2238,3782,2259,3764,2282,3751,2306,3744,2331,3742,2354,3747,2377, 3758,2396,3774,2413,3788,2421; PU3614,3947;PD3350,4467; PU3355,4470;PD3620,3947; PU3625,3948;PD3360,4473; PU3364,4476;PD3629,3951; PU3634,3953;PD3369,4479; PU3373,4482;PD3638,3956; PU3642,3959;PD3378,4486; PU3382,4490;PD3645,3964,3642,3959,3638,3956,3634,3953,3629,3951,3625,3948, 3620,3947,3614,3947; PU3639,3734;PD3336,3107; PU3331,3110;PD3635,3736; PU3630,3738;PD3327,3113; PU3322,3116;PD3625,3740; PU3620,3741;PD3318,3119; PU3313,3121;PD3615,3742; PU3610,3744;PD3308,3124; PU3303,3126;PD3605,3745,3610,3744,3615,3742,3620,3741,3625,3740,3630,3738, 3635,3736,3639,3734; PU3606,3948;PD3597,3942,3578,3923,3563,3901,3552,3878,3546,3854,3546,3829, 3550,3807,3560,3786,3574,3767,3592,3752,3608,3744; PU3637,3735;PD3637,3735,3663,3733,3689,3737,3715,3744,3739,3756,3762,3772, 3781,3791,3796,3813,3806,3836,3812,3860,3813,3899,5689,5814, 5667,5825,5644,5833; PU5566,5808;PD5583,5811,5607,5812,5631,5810,5655,5805,5678,5796,5698,5785, 5716,5772,5729,5757,5738,5741,5743,5725,5743,5708; PU5714,5793;PD5720,5783,5723,5772,5722,5758,5717,5743,5708,5728,5695,5712, 5680,5697,5662,5684,5643,5671,5623,5662,5615,5659; PU5580,5650;PD5564,5648,5547,5650,5534,5654,5524,5661; PU5673,5625;PD5663,5624,5652,5627,5639,5634,5626,5644,5617,5653; PU5601,5671;PD5599,5674,5586,5692,5575,5712,5565,5732,5557,5752,5552,5770; PU4530,3315;PD5197,3523; PU5197,3518;PD4526,3310; PU4526,3305;PD5198,3512; PU5199,3506;PD4527,3302; PU4529,3298;PD5201,3501; PU5203,3496;PD4532,3295; PU4535,3291;PD5205,3491; PU5207,3486;PD4543,3289,4535,3291,4532,3295,4529,3298,4527,3302,4526,3305, 4526,3310,4530,3315; PU4430,3377;PD4407,3369,4386,3358,4367,3344,4353,3327,4341,3309,4334,3289, 4332,3269,4334,3249,4341,3230,4352,3213,4367,3198,4385,3187,4406,3179, 4429,3174,4453,3174,4477,3178,4499,3185,4520,3196,4539,3210,4554,3226, 4565,3245,4572,3265,4574,3284; PU4554,3341;PD4539,3355,4521,3367,4500,3375,4477,3380,4453,3380,4430,3377; PU4332,3267;PD4334,3252,4341,3238,4352,3226,4367,3215,4386,3207,4407,3201, 4430,3199,4453,3199,4477,3203,4500,3209,4521,3218,4539,3229,4554,3242, 4565,3256,4572,3271,4574,3285; PU4491,3182;PD4495,3185,4498,3192,4500,3203,4499,3216,4497,3231,4493,3249, 4487,3267,4481,3286,4473,3304,4464,3322,4455,3337,4446,3351,4437,3361, 4429,3369,4422,3372,4416,3372; PU4553,3341;PD4551,3343,4538,3350,4522,3354,4504,3355,4483,3353,4462,3348, 4440,3340,4418,3330,4398,3318,4380,3305,4365,3290,4353,3275,4345,3260, 4341,3245,4342,3232,4347,3221; PU4684,2146;PD4755,2172; PU4826,2198;PD4897,2225; PU4968,2251;PD5039,2277; PU5110,2304;PD5181,2330; PU5252,2356;PD5323,2382; PU4638,2061;PD4609,2068,4586,2086,4573,2113,4573,2143,4586,2170,4609,2189, 4638,2196,4668,2189,4691,2170,4696,2160; PU4704,2142;PD4704,2113,4691,2086,4668,2068,4638,2061; PU3774,4586;PD3750,4569,3730,4550,3713,4528,3702,4504,3695,4481,3693,4457, 3697,4434,3706,4414,3719,4397,3737,4383,3759,4373,3783,4367,3809,4367, 3836,4370,3863,4379,3889,4392,3913,4408,3933,4428,3949,4450,3961,4473, 3968,4497,3970,4521,3966,4543,3957,4564,3943,4581,3925,4595,3904,4605, 3879,4610,3853,4611,3826,4607,3799,4599,3774,4586; PU3960,4470;PD3953,4457,3941,4446,3925,4437,3906,4430,3883,4424,3859,4422, 3834,4422,3808,4424,3784,4429,3761,4436,3741,4445,3724,4457,3712,4469, 3704,4482,3701,4495,3703,4508; PU3718,4398;PD3711,4410,3708,4425,3711,4443,3717,4462,3729,4483,3744,4504, 3762,4524,3784,4542,3806,4559,3831,4573,3854,4584,3878,4591,3899,4594, 3918,4594,3933,4589,3945,4580; PU3827,4607;PD3842,4608,3857,4605,3871,4597,3883,4584,3894,4569,3902,4550, 3907,4528,3910,4506,3909,4482,3906,4459,3899,4437,3890,4417,3878,4400, 3865,4386,3851,4376,3836,4370; PU4375,2660;PD4425,3175; PU4430,3174;PD4380,2656; PU4384,2655;PD4435,3174; PU4440,3174;PD4388,2654; PU4393,2653;PD4445,3174; PU4450,3174;PD4397,2653; PU4402,2653;PD4455,3174; PU4460,3175;PD4407,2656,4402,2653,4397,2653,4393,2653,4388,2654,4384,2655, 4380,2656,4375,2660; PU4434,2492;PD4606,2187; PU4359,2678;PD4353,2677,4329,2670,4308,2660,4289,2646,4274,2630,4263,2612, 4257,2593,4256,2574,4260,2555,4268,2537,4281,2520,4298,2506,4318,2495, 4340,2487,4365,2483,4390,2483,4414,2486,4432,2492; PU4436,2493;PD4438,2493,4459,2504,4478,2517,4493,2533,4504,2551,4510,2570, 4511,2590,4508,2609,4499,2627,4486,2643,4469,2657,4449,2668,4433,2674; PU4510,2570;PD4504,2554,4495,2539,4480,2526,4462,2515,4442,2506,4418,2501, 4394,2498,4369,2499,4345,2503,4322,2510,4301,2519,4284,2531,4270,2545, 4261,2561,4257,2577,4257,2593; PU4274,2528;PD4270,2536,4270,2545,4275,2557,4284,2569,4296,2581,4312,2594, 4331,2606,4351,2617,4373,2627,4396,2635,4417,2641,4438,2645,4457,2647, 4472,2645,4484,2642,4493,2636; PU4338,2674;PD4346,2674,4356,2671,4367,2665,4378,2655,4390,2642,4401,2628, 4412,2611,4422,2593,4430,2575,4436,2558,4440,2540,4442,2525,4442,2512, 4440,2501,4435,2494,4434,2493; PU4433,2492;PD4429,2490; PU4030,3639;PD4383,3356; PU4379,3353;PD4023,3638; PU4019,3636;PD4375,3350; PU4371,3347;PD4016,3633; PU4013,3630;PD4367,3344; PU4363,3340;PD4010,3626; PU4009,3622;PD4360,3336; PU4356,3332;PD4009,3616,4009,3622,4010,3626,4013,3630,4016,3633,4019,3636, 4023,3638,4030,3639; PU3918,3790;PD3911,3836; PU3891,3972;PD3832,4370; PU3837,4371;PD3896,3973; PU3916,3837;PD3923,3790; PU3929,3790;PD3922,3839; PU3901,3975;PD3843,4372; PU3848,4374;PD3907,3975; PU3927,3840;PD3934,3791; PU3939,3793;PD3932,3841; PU3912,3977;PD3854,4375; PU3859,4377;PD3918,3978; PU3937,3842;PD3944,3794; PU3949,3797;PD3943,3843; PU3923,3979;PD3864,4380; PU3949,3797;PD3944,3794,3939,3793,3934,3791,3929,3790,3923,3790,3918,3790; PU3879,3766;PD3863,3750,3850,3730,3841,3710,3836,3687,3836,3665,3840,3644, 3848,3624,3861,3607,3876,3592,3895,3581,3915,3574,3937,3571,3959,3572, 3981,3578,4002,3588,4013,3596; PU4050,3639;PD4059,3658,4063,3680,4064,3702,4060,3723,4051,3743,4039,3761, 4023,3775,4005,3786,3985,3794,3963,3797,3947,3795; PU3920,3790;PD3918,3789,3897,3779,3879,3766; PU3840,3705;PD3840,3696,3844,3686,3852,3676,3864,3666,3880,3657,3898,3649, 3918,3642,3939,3637,3960,3634,3982,3632,4002,3633,4005,3633; PU4033,3639;PD4035,3640,4047,3646,4055,3653,4060,3662; PU3944,3571;PD3954,3573,3964,3580,3973,3591,3982,3606,3989,3623,3995,3643, 3999,3664,4001,3686,4001,3708,3999,3729,3995,3748,3990,3765,3983,3779, 3974,3789,3965,3795,3955,3797; PU4042,3757;PD4030,3769,4015,3777,3998,3783,3979,3784,3958,3782,3938,3775, 3917,3766,3898,3753,3881,3737,3867,3720,3855,3701,3848,3681,3844,3662, 3844,3643,3849,3626,3857,3611; PU5810,4603;PD5721,4535; PU5718,4539;PD5814,4611; PU5813,4615;PD5716,4542; PU5712,4546;PD5811,4618; PU5807,4620;PD5709,4549; PU5706,4553;PD5803,4621; PU5797,4622;PD5702,4556; PU5698,4559;PD5787,4619,5797,4622,5803,4621,5807,4620,5811,4618,5813,4615, 5814,4611,5810,4603; PU5788,4724;PD5769,4713,5752,4699,5738,4682,5728,4664,5722,4644,5719,4624, 5721,4605,5722,4603; PU5775,4542;PD5788,4537,5808,4533,5830,4533,5852,4537,5873,4544,5892,4555, 5909,4569,5923,4586,5933,4605,5939,4624,5942,4644,5940,4658; PU5919,4703;PD5909,4713,5892,4724,5873,4732,5852,4736,5831,4736,5809,4732, 5788,4724; PU5799,4729;PD5806,4729,5815,4725,5824,4718,5833,4708,5842,4695,5851,4680, 5859,4662,5865,4644,5871,4626,5875,4607,5877,4590,5877,4574,5876,4561, 5873,4551,5868,4544,5862,4540; PU5941,4639;PD5938,4625,5931,4612,5919,4599,5904,4588,5887,4579,5867,4571, 5846,4566,5825,4564,5803,4564,5786,4567; PU5729,4599;PD5726,4603,5721,4616,5720,4629; PU5730,4599;PD5732,4612,5738,4628,5748,4644,5761,4660,5777,4675,5794,4688, 5813,4699,5833,4708,5852,4714,5871,4717,5888,4716,5903,4713,5915,4706, 5919,4702; PU5771,5433;PD5659,5622; PU5664,5623;PD5778,5428; PU5782,5429;PD5669,5624; PU5674,5626;PD5785,5431; PU5788,5434;PD5678,5628; PU5683,5630;PD5791,5438; PU5792,5443;PD5687,5632; PU5692,5634;PD5791,5453,5792,5443,5791,5438,5788,5434,5785,5431,5782,5429, 5778,5428,5771,5433; PU5833,5269;PD5839,4974; PU5843,4807;PD5845,4736; PU5839,4736;PD5837,4810; PU5834,4978;PD5827,5269; PU5822,5270;PD5828,4982; PU5832,4815;PD5834,4736; PU5828,4736;PD5826,4818; PU5823,4986;PD5817,5270; PU5811,5269;PD5817,4990; PU5821,4822;PD5823,4735; PU5817,4734;PD5815,4827; PU5812,4993;PD5806,5269; PU5800,5268;PD5806,4997; PU5810,4830;PD5812,4733; PU5800,5268;PD5806,5269,5811,5269,5817,5270,5822,5270,5827,5269,5833,5269; PU5793,5503;PD5781,5500; PU5724,5470;PD5708,5452,5695,5431,5686,5408,5683,5385,5685,5361,5691,5338, 5703,5317,5718,5299,5738,5284,5760,5273,5785,5266,5789,5265; PU5841,5267;PD5860,5272,5884,5284,5904,5299,5921,5317,5934,5338,5942,5361, 5945,5384,5944,5408,5937,5430,5926,5452,5910,5470,5891,5485,5868,5496, 5844,5503,5818,5506,5793,5503; PU5728,5467;PD5727,5464,5726,5450,5728,5433,5733,5415,5741,5395,5752,5375, 5765,5356,5781,5337,5798,5320,5815,5306,5832,5294,5848,5287,5864,5283, 5877,5283,5888,5286; PU5721,5297;PD5728,5294,5740,5294,5754,5297,5770,5304,5788,5314,5807,5327, 5826,5342,5845,5358,5863,5376,5879,5394,5892,5411,5902,5428,5909,5443, 5912,5455,5912,5465,5908,5472; PU5943,5364;PD5944,5384,5941,5404,5932,5423,5919,5441,5902,5457,5882,5470, 5859,5479,5834,5485,5809,5487,5784,5485; PU5730,5465;PD5718,5457,5703,5442,5692,5424,5686,5405; PU4005,1338;PD3975,1343,3944,1344,3915,1340,3888,1332,3864,1319,3845,1303, 3830,1284,3821,1262,3819,1239,3822,1215,3831,1191,3845,1169,3865,1148, 3888,1131,3916,1117,3945,1106,3975,1101,4006,1100,4035,1104,4062,1112, 4086,1125,4105,1141,4120,1160,4129,1182,4132,1205,4129,1229,4119,1253, 4105,1275,4085,1296,4062,1314,4035,1328,4005,1338; PU4129,1185;PD4125,1175,4114,1166,4099,1160,4079,1156,4055,1155,4027,1156, 3998,1160,3968,1166,3938,1175,3909,1185,3883,1197,3861,1209,3843,1222, 3830,1235,3823,1248,3821,1259; PU3941,1108;PD3940,1110,3941,1117,3943,1128,3946,1143,3950,1160,3955,1180, 3961,1202,3968,1225,3974,1247,3981,1268,3988,1288,3994,1305,3999,1319, 4003,1329,4007,1335,4009,1336; PU3826,1274;PD3837,1293,3853,1308,3874,1320,3898,1328,3926,1332,3956,1332, 3986,1328,4016,1320,4045,1307,4070,1292,4092,1274,4110,1254,4122,1232, 4129,1211,4129,1190,4124,1170; PU3959,2580;PD4257,2594; PU4256,2589;PD3952,2575; PU3950,2571;PD4256,2584; PU4256,2579;PD3949,2567; PU3949,2563;PD4256,2574; PU4256,2569;PD3950,2558; PU3953,2554;PD4257,2565; PU4258,2560;PD3960,2550,3953,2554,3950,2558,3949,2563,3949,2567,3950,2571, 3952,2575,3959,2580; PU3976,2627;PD3961,2645,3943,2660,3922,2672,3900,2679,3877,2681,3854,2679, 3833,2673,3813,2662,3796,2647,3782,2630,3772,2609,3767,2587,3765,2563, 3767,2554; PU3970,2480;PD3982,2495,3992,2515,3997,2536; PU3992,2595;PD3988,2606,3976,2627; PU3814,2662;PD3813,2659,3814,2651,3818,2640,3825,2626,3834,2610,3844,2591, 3856,2572,3869,2552,3883,2533,3896,2515,3909,2498,3915,2492; PU3806,2510;PD3812,2514,3826,2523,3843,2534,3860,2546,3878,2559,3897,2571, 3915,2583,3932,2595,3947,2605,3959,2614,3968,2620,3974,2625,3977,2626; PU3970,2480;PD3975,2485,3986,2503,3994,2525,3996,2537; PU3991,2595;PD3982,2616,3969,2635,3952,2652,3933,2666,3911,2675,3889,2680, 3866,2681,3844,2677,3823,2668,3805,2656; PU3648,3329;PD3863,3603; PU3867,3600;PD3647,3321; PU3649,3317;PD3871,3596; PU3874,3593;PD3651,3313; PU3654,3310;PD3878,3590; PU3883,3588;PD3657,3308; PU3661,3306;PD3887,3585; PU3891,3583;PD3668,3308,3661,3306,3657,3308,3654,3310,3651,3313,3649,3317, 3647,3321,3648,3329; PU3663,3150;PD3853,2679; PU3847,2678;PD3658,3149; PU3653,3146;PD3842,2676; PU3837,2674;PD3648,3144; PU3643,3142;PD3832,2672; PU3827,2670;PD3639,3140; PU3634,3136;PD3822,2668; PU3634,3136;PD3639,3140,3643,3142,3648,3144,3653,3146,3658,3149,3663,3150; PU3501,3307;PD3492,3285,3487,3262,3487,3238,3492,3215,3501,3193,3513,3174, 3530,3158,3549,3145,3570,3136,3593,3132,3616,3133,3634,3136; PU3666,3151;PD3680,3161,3696,3178,3710,3197,3718,3219,3723,3243,3723,3266, 3719,3289,3710,3311,3703,3322; PU3656,3362;PD3640,3368,3617,3372,3594,3372,3571,3367,3550,3357,3530,3344, 3514,3327,3501,3307; PU3487,3242;PD3490,3239,3497,3236,3509,3235,3524,3233,3542,3233,3563,3233, 3585,3234,3609,3236,3632,3238,3654,3241,3674,3245,3691,3248,3705,3252, 3716,3255,3722,3259,3723,3262; PU3622,3134;PD3630,3138,3638,3147,3645,3160,3649,3177,3653,3197,3654,3218, 3654,3241,3651,3265,3647,3288,3645,3298; PU3642,3305;PD3642,3309,3635,3328,3626,3345,3617,3358,3608,3367,3598,3371, 3589,3371; PU3630,3370;PD3609,3372,3588,3369,3567,3361,3548,3350,3531,3334,3517,3315, 3507,3294,3500,3272,3497,3248,3498,3225,3504,3203,3513,3182,3526,3165, 3542,3150,3561,3140,3580,3134; PU6677,3800;PD6672,3791; PU6654,3652;PD6660,3635,6675,3615,6691,3601; PU6891,3842;PD6885,3849,6867,3865,6845,3876,6821,3881,6795,3880,6768,3874, 6743,3862,6718,3845,6696,3824,6677,3800; PU6676,3789;PD6676,3793,6678,3801; PU6686,3604;PD6686,3610,6689,3620,6690,3623; PU6825,3821;PD6837,3834,6850,3848,6861,3857,6869,3861,6874,3860; PU6748,3865;PD6773,3875,6798,3879,6822,3878,6845,3871,6866,3859,6883,3842, 6889,3833; PU6048,4166;PD5859,4539; PU5863,4540;PD6055,4162; PU6059,4162;PD5868,4542; PU5872,4544;PD6063,4163; PU6066,4166;PD5877,4546; PU5882,4549;PD6070,4169; PU6072,4173;PD5886,4551; PU5890,4554;PD6072,4181,6072,4173,6070,4169,6066,4166,6063,4163,6059,4162, 6055,4162,6048,4166; PU6322,3995;PD6680,3805; PU6677,3800;PD6328,3986; PU6333,3978;PD6674,3795; PU6668,3792;PD6337,3970; PU6340,3962;PD6635,3804; PU6602,3815;PD6343,3955; PU6345,3948;PD6570,3826; PU6026,4183;PD6017,4176,5999,4157,5985,4136,5976,4113,5971,4090,5971,4067, 5976,4045,5985,4026,5999,4009,6017,3995,6037,3986; PU6221,4089;PD6225,4107,6225,4129,6220,4151,6212,4167; PU6036,4175;PD6038,4171,6044,4159,6052,4144,6062,4128,6073,4110,6085,4093; PU5989,4020;PD5994,4017,6004,4017,6017,4020,6033,4026,6051,4035,6072,4046, 6089,4056; PU6224,4135;PD6218,4155,6212,4165; PU6029,4181;PD6013,4168,5996,4149,5983,4128,5974,4106,5970,4084,5971,4062; PU3802,1804;PD3953,1344; PU3948,1344;PD3796,1810; PU3791,1810;PD3943,1344; PU3938,1344;PD3787,1810; PU3783,1809;PD3933,1343; PU3928,1343;PD3779,1807; PU3776,1803;PD3923,1342; PU3919,1341;PD3774,1796,3776,1803,3779,1807,3783,1809,3787,1810,3791,1810, 3796,1810,3802,1804; PU3754,1990;PD3786,2160; PU3791,2157;PD3757,1984; PU3762,1980;PD3796,2155; PU3801,2153;PD3766,1978; PU3770,1977;PD3805,2151; PU3810,2149;PD3775,1976; PU3781,1979;PD3815,2148; PU3781,1979;PD3775,1976,3770,1977,3766,1978,3762,1980,3757,1984,3754,1990; PU3820,2000;PD3813,2005; PU3739,2031;PD3723,2031,3700,2028,3677,2020,3659,2008,3643,1992,3632,1972, 3626,1951,3624,1927,3627,1904,3635,1880,3648,1858,3665,1837,3685,1819, 3707,1805,3731,1795,3757,1789,3773,1788; PU3811,1794;PD3827,1800,3846,1812,3861,1828,3872,1847,3879,1869,3881,1892, 3877,1916,3869,1940,3857,1962,3840,1983,3820,2000; PU3866,1835;PD3854,1820,3837,1807,3817,1799,3809,1797; PU3774,1795;PD3771,1795,3746,1800,3722,1809,3699,1822,3677,1838,3659,1857, 3645,1878,3634,1900,3628,1923,3627,1945,3630,1966,3638,1984; PU3673,1828;PD3674,1832,3677,1838,3684,1847,3693,1858,3704,1872,3717,1887, 3732,1902,3747,1918,3762,1934,3778,1949,3792,1962,3804,1973,3815,1982, 3823,1988,3829,1991,3831,1991; PU3654,2004;PD3663,2008,3675,2008,3690,2004,3708,1997,3727,1987,3747,1973, 3768,1957,3787,1940,3806,1921,3822,1902,3836,1882,3846,1865,3854,1848, 3856,1835,3856,1824,3851,1816; PU3076,1898;PD3625,1921; PU3625,1916;PD3076,1893; PU3078,1888;PD3626,1910; PU3627,1905;PD3079,1883; PU3081,1879;PD3628,1900; PU3630,1894;PD3083,1874; PU3086,1869;PD3632,1889; PU3086,1869;PD3083,1874,3081,1879,3079,1883,3078,1888,3076,1893,3076,1898; PU3069,1943;PD3049,1969,3026,1993,3001,2012,2975,2026,2948,2034,2922,2036, 2898,2033,2876,2023,2858,2008,2844,1988,2835,1963,2830,1936,2831,1906, 2837,1875,2848,1845,2864,1815,2883,1788,2906,1765,2931,1746,2957,1732, 2984,1724,3010,1721,3034,1725,3056,1735,3074,1750,3088,1770,3098,1795, 3102,1822,3101,1849; PU3078,1925;PD3069,1943; PU2874,2021;PD2864,2010,2859,1993,2857,1972,2860,1948,2867,1921,2877,1892, 2891,1863,2908,1834,2927,1807,2948,1783,2969,1763,2990,1746,3011,1736, 3029,1730,3045,1731,3058,1737; PU2941,1740;PD2958,1733,2975,1732,2992,1736,3008,1746,3023,1761,3035,1781, 3044,1804,3051,1830,3054,1858,3054,1887,3051,1915,3044,1943,3034,1967, 3022,1989,3007,2006,2991,2018; PU3077,1908;PD3066,1917,3048,1929,3026,1939,3002,1947,2977,1952,2951,1954, 2926,1953,2902,1950,2881,1943,2863,1935,2849,1924,2839,1911,2835,1897, 2835,1882; PU5761,3797;PD5991,4018; PU5994,4014;PD5774,3803; PU5788,3809;PD5998,4010; PU6002,4006;PD5801,3814; PU5815,3820;PD6006,4003; PU6011,4000;PD5828,3826; PU5842,3832;PD6015,3997; PU5477,3431;PD5495,3425,5521,3422,5547,3424,5573,3432,5597,3445,5619,3462, 5638,3483,5653,3506,5664,3532,5669,3559,5670,3586,5665,3612; PU5519,3695;PD5499,3688,5475,3676,5473,3675; PU5657,3514;PD5658,3523,5655,3533,5648,3545,5636,3557,5620,3569,5601,3581, 5595,3584; PU5485,3547;PD5483,3538,5478,3513,5475,3489,5475,3468,5477,3450,5481,3437, 5488,3428,5496,3425; PU5470,3441;PD5481,3437,5506,3434,5531,3436,5557,3443,5582,3454,5605,3469, 5626,3488,5642,3510,5655,3533,5664,3558,5667,3583,5666,3606,5664,3612; PU6275,4435;PD6200,4274; PU6199,4282;PD6276,4445; PU6275,4450;PD6198,4290; PU6197,4298;PD6273,UT[smCC6?01 SAZIZ8@>NKAIdvSQGK\7/X@~t.sms#*ZVEUH >N^AMOJTD0/@*# !VEZJTS: !60##"24 %1 62.Mmq|pnw.Oey|uchho~}0B~|e<>4$== # ?-)8:LITE--).U(>J 02>/ ?+08%4?*55  u~qziolu/{{k  \uffxud>h~`ut7|vubt*QTIX 63>C%.1U+Mkbo}enD{up4#LyeoRmhh07(.boa 3'%7;%3 0!1.#50T9IfrsoFIOzli#&Rgol{N|ro'9raw  1 ;'277$0533%]$Tw`rm|bRihg /Ouag{\{{h3(6,_[2 -!.0300.';'766T*LfrakfsEyq` &\gqszIbv~0&$.cco#&0 23 .03%#!;0T*Lhbbd`s\vXD06OworzL~q` %2&svw>>010"#6.11!.0&![9HfrlkymZolh * {RovT^32agMer`kgu7|a1vudnum|al !? 22 254:+kva~xCNzonc0rers0hqku5e{AO-0<.+A"_vbLGXWL{gx&^"01eL{`y%M4>_Y1 Unym"%#]#.!l`v4xzb3`uaxIxb}}G>rwiy%gjom0yhsc00535D*_gdg}em]QJVN*gwr{aRv5%5.spw &.8&%561# ruhyrjkin}s rdwg'vf~~5~{lt1?1%/T*\wjsjkv[q{{06\nkrbZkm0<eaw 800>>0;0'10|xgvuswu`nc.gtvdt}h mo U$Bnbrnc^{rx0&Lfoa}\{hk$.k+LKw Evmvrginv8Qytqpzhvn Fih|%Cdqu~edifn>:/%-=$%3<'#%'99?#  1%+> "0!mda`~tt!kjl E{ypj!csvua.oeednv}O5ipme86 /.49-PV-unipui-)_du{|b.{u!suzmeeez"a`usiqvrf.>>0&+4.2"'>0"":$9, 5&.44-!. ),02%;01) = )0!946# >?"!$96. 8-=>1=*#1 S%(-"7! 3 0<78 3 1>).'(86+" 40-!.!&#"8&1) Kriu{aoeya~#uby}5prc(X=_~r|U[}H}u~>&Kre`0*6${4p* Merm.fo~}dfsdc)fpxidj=fqvR fnjHwk 1+.1*:#9"!)>3:&8 !774=$191/%= >#%$ 8 ;)7$11.81-.4' EhhwycYVZob.rP\pjzyhs y`'J*&5 ]iisu332C|gh". Sg{g O*s19 10.7%?%Dlq.60 0"Ug677Vgym0 .}H.\6f^/s3'1.P)hqnom @amoe4TrI7SuW0WkO6Cpu CzO2RmZ#:0&!)"000-)>,6857 7:4 003>78#6 158;8& FV\X 0/*S&&T0>/)65 $(5585#+%3<0#>757*3#&.535 6:9063 ".79100 !77/!.2 0$AWMX2 2$16T/15'<)000 )=(:5>67 76,6.8923(48 0=1(>7&19:02 !'6'1& %80>;9:!2"65-& 0.)$$!(!.= 3'.53'.40) >)!4 42,)603)28; 10. $ $7 1+7#7#.%3663 0>!(; #(=8 $ %.53%.3*#>$*)54?9$5.0 2 . 1 >0''!81#"30<$  & O^SH004+L:5A $7&" 0.25,9$10=$)2."017 ' !7(84* .")>:'7%1;308700> 5*>. 302 RAGM3&."n =49415?< 2.5(3-.83 049/"!2'2-5 2$ !%8616<00!17 -267 6'/53711":)30>-63;6;9 03 "789&(>% !+.!51 %+0?63'>!0< < 315( 3(.%=6>&36 0M%'7 5.8)# 0>6$!6!2 !#5%= 9$03( 23 =!239)/000 )'379100 '>"7.0305).1 0-/542.2 9 $:86"70#;#*+2/0 5(0+70 +;490= -00#5$(.635 !14W%56??4. 006,:%704"563%.%:2 5"29 .16)("(0 99,7#?000'7&$ 0.56%4% 0<)3*2-5031( &?89(>033$0%=% 66" &2."-2".0<0#0,!3 7863&.!,1>"APV@""23 P+2(,6! QD\A32 !WL#0,3 '"(3$!%0/%<-&!0.5&+468 '!,+!2%*1?) >#13?)0!1+>6"9 ;% /'516 71.219)(!%=0# !2 3'>9"1> 0+ #!#3.$(3', 0;,94322&&8 ).%-0304?' # #.!5&)!&:069=/+?$# 7' :#1#.1'?-# !1 3(.8#)?">6.04".(,,59 0#'63%084 66?).!49"30XKJL>(0 BZC,'kun&-%in P4)'+:cUNE M2 :120<0),,"yg)6>/2 , ^i 5+4cwf=S60.anw 36 (%660`e_o|t6 ),-42 dqvv BEM!!75+-51uaea|rHX`f tgzs~ut lavmk! 6::'resrs~jztc + YGD#1 2(>89 GRNG><'22 )-0:190>!5=!!>844#  \U^%FyaiHIz0s}f~zenace0ppzo1 1>4* >7 ubbbebaV{}e',+8# #=05?$wogma7pdwel 7640/5Y1) 1&1$220:?,!!'= 7:"&!#9(?#550" !/,$/ " . 360&&.337 2 'k<049 (?:'5 8 0#Lv|jp#2%.3 "2 1T]Mbc0$!C`io 5 Meef9=(Y@*4 1)^)020Dko' !:=0Rw>6#Ohxl a@/@&tY.b2>8(G;.Brgau!`[om T|\ U|Y=D`X"5/6 )86><4 09)63515*7 %!%2,>*>60%:&?/$.&,O.#8!.1:&7->73&99 #038-.#3%>4> ;$ 134 )",  =>!52> 0 < 0 W% 15 63 $67);<0 0<#40!53>>4"!395?7-:000'<)7.!';*.8%85) R. 0;". 6 13#)##60 4#1"=0>/,9%85>81>.0$" . %55 "=0"<( 4 \)2 3>1002%.!23! 1&%"3510251( !60%$Zdt I.),.9250.DcJ@10 @{vc4 Ma~k9%,,m$%790.(2M$)<5Shx!!%00=Lw7.=Wby`0!.pLcQfO/s3" @*mqzm Gahnd2ErZ;FrK0ErY"K}H0Pn@2BcJ 41 %:*,A "5?$3, 06*131 4()4 70?2&>9#3 ""!.04-&'(> 9 &>?(6(.&0 P1#>!4-020>.5,3&'.&=27!9! $,-15?/0+0027%8"#.02"163'? 7Q#57! 5%,5% &392,,6?66 7+-3360$#*<80 ,01$ +/0610 59*$ A$ 4><646 &/31070>3?!&(#. 1:6 7;637?>5: >13).&*>!" 0>!# @1600 #39 0.<'7 4 ?-2!>:9 >%& <'>5.00)+>% 0.55<(0 21: D87&551 '6+>7-#,74.90 &16#0.;8$'%0&!< >05% 42 &!!.0%1 ;I1/?> 9 0!.45&9 0 .'*!8 4 >2$# !1.9(. 0 0>,=#) 0>(3 Q1+&6)! 0<5'72-3 ) >79:/>650#"!!>72!>0&502( 01%1000>.3' Q<&0 .!'" $&+98?.,768$2 0.&46#0 !%>00#( 2"50 1"&0#"   -:  -*  -: -*   -: -*  -: -* -: -*  -:-*   -: -* -: -* -: -*=: cOBBELalcRSc@YAmTDQS |b]P bG`]K]D}DiFrcRXO@mQ^^Mu\ou\itRja]ir]w`Mz=; ?>      =8 -3   =: -2-*?=jUTrpQGJB`XGGcPDQ By sYI lV bBY@DyiPzS`-XANOMsO]_]eRjqFyeRlgMx`\arMz?;      -: ?:     -:<> -:<2     -:<2    -:>? -:;:    -:-*=9 ISCYNGblcRSe@YAmPJUB}fX^ bGb]AUD}|DiFrcR^OMmQ^]Mu\au\ipRj`_`r\w`Mz=; 42    =;-* =8-*-*-*qEOTRNTpQGBCu^GAcUBW Cy sYI lWbCYMDyiTySb-XANOMsO^Y]eRxeByeRzbMxrMyrMz-*-: -*-:-*   -: -*   -: -*-*=$rEGYA^`OYBC{^YAcURW S gcYG rGrSI]TD%iDiCr rAN_McANO]eRxeByeRzbMx|]yrMz=$    =:=$  =:  =$ =: =$   =;  =$ =: =$   =: =$ =:>8-:dEAZmE@pQYRSuZ[Q@oRG ] {b[RtQaDHTJyiD~]r |R\OMuV@]_u\ipRykBkrMhdMibUb-:   -*   -:   ?>-;8$fRPCW`OZCC {^XIcPRWS gc[G rGrSM]PD%iT{Br eQXVMcTXZ[eChwCytGo`Mm|ZyrMo9$    =;   4$     =;   8$      =;  =$   =:;$    =:<$     =::$      =: ;$      =;:8-:tGNUmEK }Q[RSu]_Q@oRG]q sZWpWcBKUJyiDp]r |VYOMuW@\Yu\hsRtkBjrMhdMibXj-:  -*  -:  98    -:::     -:  <>    -:-8   -: -*    -:  -*         -:    -*    -: -*   -:   -*  -: -*=; uCRxalcRSg@ZAmTCWS ysP_  bGa]KTD~yDiErbVVO@mQ^]Mu\nu\irRjbTnr\weMz=;  -*-*-*kYZaNGpQGBC`WG@cRAW By s[I lU dBY@DxiRzSa-XANOM rO]W]eRxwKyeRzeMxrMkrMz-*    -: -*    -: -;      -:  -;   -: -9  -:  -?  -:  -2    -: <8 -: ?: -:   ?3   -:  9? -: ;8   -:9<   -:  >8-:?8      -: <>   -: -3  -: -<      -: -9     -: -;       -:-;     -: -*           -: -*       -: -*     -: -*=8 uBRyalcRSe@YAmTBPS z sP_bGg]JYDpDiDrbVZO@mQ^[Mu\mu\ivRjcYkr]wdMz=;  -*        =8  -*      =>  -*     =9 -*       =8  -*    =; -*       29 -0.780 612 156 595 545 82.5 10.046 0.83 59.25 0.386 -0.087 0.5 0.353 0.622 1.19 -03 -72 07 43 72 26 -0.660 1053 277 1025 939 78.8 13.379 1.10 59.22 0.344 -0.054 0.5 0.259 0.517 1.34 -01 -59 05 43 59 26 -0.540 1641 427 1558 1492 69.7 21.496 1.72 58.80 0.266 -0.006 0.6 0.205 0.407 1.23 -01 -48 03 39 48 24 -0.420 2547 714 2371 2295 63.8 29.106 2.32 59.64 0.206 -0.001 0.6 0.163 0.341 1.15 00 -36 02 40 36 22 -0.300 3571 973 3236 3276 54.3 52.813 4.11 61.62 0.132 0.004 0.6 0.094 0.224 1.21 01 -24 01 36 24 21 -0.180 5252 1472 4458 4889 41.5 143.793 10.54 67.25 0.070 0.002 0.7 0.052 0.109 1.16 01 -12 01 33 12 19 -0.060 6696 1865 5184 6230 36.7 209.992 14.91 71.22 0.057 0.002 0.9 0.045 0.084 1.16 02 00 00 30 04 18 0.060 5040 1386 4307 4657 44.7 139.945 10.50 66.99 0.072 0.000 0.7 0.053 0.112 1.12 01 12 -01 33 12 19 0.180 3256 903 2993 2947 57.8 55.230 4.35 62.07 0.130 0.009 0.6 0.085 0.229 1.04 02 24 -02 38 24 21 0.300 2277 592 2130 2055 72.0 21.176 1.71 59.32 0.259 -0.010 0.6 0.197 0.416 1.11 04 35 -03 42 36 24 0.420 1455 383 1386 1306 77.2 15.203 1.25 59.94 0.323 -0.034 0.8 0.258 0.572 1.04 05 48 -04 41 48 25 0.540 937 229 923 823 83.4 10.902 0.89 58.41 0.427 -0.139 0.6 0.386 0.888 1.05 05 59 -06 44 59 27 0.660 592 150 583 517 86.1 8.298 0.69 60.06 0.435 -0.111 0.5 0.374 0.709 1.00 06 72 -08 45 72 27 0.780 318 71 315 277 89.0 7.091 0.58 60.78 0.467 -0.187 0.6 0.303 0.737 1.23 09 84 -09 49 84 30 0.900 168 37 168 138 89.3 5.489 0.44 59.68 0.458 -0.146 0.5 0.616 0.637 0.79 16 96 -13 51 96 33 1.020 101 25 101 86 96.0 1.332 0.11 63.02 0.603 -1.338 0.5 0.492 0.812 0.83 04 107 -14 51 107 30 1.140 34 6 34 29 97.1 1.516 0.14 68.93 0.736 -1.383 0.5 0.651 3.361 1.04 11 120 -08 43 120 28 1.260 14 2 14 11100.0 -2.325 -0.18 58.52 0.701 -0.440 0.5 0.218 0.311 0.67 47 132 -29 68 132 39 1.380 21 2 21 19 95.2 -0.199 -0.02 64.36 0.493-17.401 0.7 0.284 1.109 7.64 34 154 -14 86 154 36 1.500 ErrZ # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ -1.500 1 0 1 1100.0 0.093 0.02 98.47************* 2.0 0.000 0.000 0.00 58 61-223 58 61 223 -1.380 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 -1.260 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 -1.140 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 -1.020 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 -0.900 2 0 2 2100.0 1.362 0.19 81.23 0.296 -0.244 0.1 0.000 0.000 0.00 63 10 -81 77 42 82 -0.780 48 9 48 41 95.8 -2.865 -0.28 59.83 0.678 -0.710 0.6 0.680 1.343 1.57 31 20 -70 69 58 70 -0.660 208 44 207 184 95.2 -0.402 -0.04 60.66 0.664 -4.432 0.5 0.635 1.275 1.16 17 16 -58 59 52 58 -0.540 809 166 785 711 89.9 6.225 0.53 57.77 0.548 -0.111 1.1 0.506 1.063 1.01 14 15 -47 54 49 47 -0.420 2065 483 1955 1816 80.8 14.302 1.18 58.35 0.333 -0.042 0.6 0.227 0.598 1.15 08 08 -35 48 43 36 -0.300 3728 993 3357 3367 66.2 32.044 2.60 59.99 0.186 0.006 0.6 0.123 0.364 1.05 06 03 -23 40 37 24 -0.180 6579 1850 5517 6028 47.4 114.985 8.58 65.75 0.080 0.002 0.7 0.061 0.138 1.19 03 01 -12 33 32 12 -0.060 9696 2746 7011 9031 38.1 175.109 12.43 69.49 0.064 0.002 0.8 0.048 0.094 1.15 01 -01 00 30 29 04 0.060 6477 1871 5425 5969 48.9 107.289 8.15 65.65 0.081 -0.001 0.7 0.058 0.133 1.12 -01 -03 12 33 33 12 0.180 3648 947 3298 3281 66.8 33.615 2.73 59.51 0.175 0.001 0.7 0.106 0.351 1.12 -03 -06 23 38 39 24 0.300 2006 510 1890 1807 80.9 13.778 1.16 58.47 0.319 -0.058 0.5 0.199 0.554 1.18 -04 -09 35 46 42 35 0.420 789 188 765 701 91.8 3.683 0.31 57.83 0.578 -0.338 0.5 0.481 1.019 1.11 -09 -13 47 51 48 47 0.540 217 37 215 189 98.2 -0.728 -0.07 58.55 0.828 -4.295 0.6 0.668 1.241 0.85 -09 -19 59 59 53 59 0.660 33 8 33 30 97.0 -3.748 -0.37 63.74 0.698 -1.314 0.8 0.547 0.898 1.53 01 -25 70 56 55 70 0.780 3 1 3 3100.0 -14.730 -1.81 68.59 0.572 -0.572 1.2 0.687 0.568 0.00 01 -74 82 92 91 82 0.900 1 0 1 1100.0 -14.263 -1.46 91.27 0.845 -0.845 1.2 0.000 0.000 0.00 -29 -06 100 29 06 100 1.020 1 0 1 1100.0 -12.008 -1.83 70.87 0.379 -0.379 0.7 0.000 0.000 0.00 -08 20 112 08 20 112 1.140 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 1.260 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 1.380 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 1.500 #Equivs # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 3148 0 3148 0 75.4 44.219 3.08 55.03 0.000 0.000 0.0 0.000 0.000 0.00 03 00 -01 43 40 24 1.000 12872 4901 6436 12872 67.0 53.717 3.90 60.52 0.120 0.000 0.5 0.000 0.222 0.00 02 -01 -01 40 37 23 2.000 9621 2687 3207 9621 51.7 94.405 7.42 66.15 0.089 0.000 0.7 0.070 0.120 1.21 01 -02 00 35 35 21 3.000 7048 1599 1762 7048 41.5 129.144 10.73 68.06 0.079 0.000 0.9 0.061 0.095 1.14 01 -01 00 33 32 20 4.000 2810 532 562 2810 35.2 196.121 16.05 72.11 0.068 0.000 1.0 0.055 0.073 0.97 00 -02 00 31 29 20 5.000 756 126 126 756 31.3 279.085 22.38 74.26 0.063 0.000 1.1 0.051 0.074 1.06 01 01 01 30 29 19 6.000 56 8 8 56 12.5 797.714 59.09 112.04 0.092 0.000 3.9 0.085 0.090 0.65 00 -03 01 26 20 15 7.000 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 8.000 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 9.000 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 10.000 Angstms # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 9999.000 6040 1693 1890 5892 18.0 363.232 29.48 98.19 0.046 0.000 1.3 0.040 0.064 1.16 01 00 00 27 25 16 1.615 5118 1538 1810 4948 32.5 102.048 8.64 71.82 0.081 0.000 0.7 0.072 0.120 1.19 00 00 00 30 32 19 1.282 4410 1324 1738 4122 44.1 67.804 5.45 65.03 0.108 0.000 0.6 0.095 0.168 1.17 01 -02 00 33 35 21 1.120 3892 1131 1619 3593 53.4 45.018 3.55 59.00 0.152 0.000 0.6 0.146 0.235 1.02 01 -04 00 35 37 22 1.018 3590 1009 1557 3304 64.7 29.005 2.24 55.47 0.214 0.000 0.5 0.208 0.351 1.10 02 -03 00 38 38 23 0.945 3362 891 1504 3082 74.1 19.869 1.48 52.83 0.287 0.000 0.5 0.272 0.490 1.16 01 -02 00 39 39 24 0.889 3130 800 1468 2825 81.2 13.425 0.97 50.66 0.383 0.000 0.5 0.380 0.722 1.08 03 00 -01 42 40 24 0.845 2938 713 1414 2629 86.0 9.764 0.68 48.61 0.445 0.000 0.5 0.445 0.827 1.00 03 -01 00 46 39 25 0.808 2733 638 1390 2338 89.8 6.548 0.44 46.84 0.507 0.000 0.5 0.456 0.959 1.19 01 00 00 46 38 24 0.777 1098 116 859 430 92.6 5.400 0.35 45.68 0.502 0.000 0.5 0.406 1.049 0.98 04 -01 -01 47 41 24 0.750 Intens # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 19101 5063 9503 16953 97.7 2.177 0.19 57.82 0.677 -0.522 0.6 0.600 1.159 1.11 01 00 00 44 42 26 20.818 4671 1246 3203 4250 31.6 29.970 2.36 60.74 0.244 0.056 0.6 0.210 0.389 1.12 02 -03 00 36 35 21 41.636 4338 1199 2386 4094 0.0 59.571 4.52 65.11 0.140 0.016 0.7 0.122 0.217 1.16 03 -02 00 29 28 17 83.273 3696 1061 1722 3521 0.0 118.977 8.15 70.14 0.083 0.008 0.7 0.076 0.124 1.14 02 -03 00 21 21 12 166.545 2196 643 951 2086 0.0 233.179 14.59 78.55 0.058 0.003 0.9 0.051 0.082 1.17 01 -02 -01 13 14 09 333.091 1301 372 486 1276 0.0 457.231 26.30 89.59 0.045 0.002 1.3 0.039 0.062 1.17 00 00 00 10 10 08 666.181 677 182 234 664 0.0 902.584 44.93 106.57 0.040 0.001 1.9 0.033 0.059 1.14 -01 01 -01 09 10 09 1332.363 236 67 85 232 0.0 1785.094 71.36 122.03 0.037 0.002 2.7 0.032 0.046 1.19 -02 01 00 09 09 09 2664.725 72 15 27 65 0.0 3612.377 102.90 144.96 0.031 0.007 3.3 0.030 0.034 0.97 -03 -01 01 07 08 10 5329.450 23 5 7 22 0.0 7687.704 124.85 133.95 0.022 0.001 2.9 0.018 0.033 1.38 -03 00 02 07 09 07 10658.900 #Sigmas # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 18747 4957 9540 16501100.0 2.123 0.18 56.79 0.691 -0.528 0.6 0.676 1.199 1.11 01 00 00 45 42 26 1.638 3497 963 2666 3203 39.6 26.813 2.12 59.94 0.269 0.077 0.6 0.258 0.423 1.06 02 -03 00 37 36 22 2.683 3404 928 2183 3196 0.0 45.115 3.47 62.57 0.173 0.029 0.6 0.163 0.260 1.21 03 -02 00 32 32 19 4.396 3172 912 1764 3014 0.0 76.310 5.68 66.81 0.114 0.011 0.7 0.109 0.173 1.11 02 -04 00 25 26 15 7.201 3090 890 1484 2965 0.0 126.881 9.07 74.51 0.078 0.006 0.7 0.073 0.111 1.16 02 -02 00 19 19 11 11.796 1863 534 885 1794 0.0 231.121 14.98 79.23 0.057 0.002 0.9 0.051 0.082 1.21 01 -01 00 13 13 09 19.324 1234 340 561 1217 0.0 406.565 24.75 88.89 0.046 0.000 1.2 0.040 0.061 1.15 01 00 00 10 10 08 31.655 769 200 342 752 0.0 722.283 40.44 102.01 0.040 0.004 1.7 0.035 0.051 1.19 -01 00 00 09 09 08 51.856 387 101 181 382 0.0 1305.790 65.23 123.39 0.040 0.003 2.8 0.033 0.056 1.10 -03 02 -01 09 10 09 84.946 148 28 58 139 0.0 3659.227 107.29 138.40 0.030 0.000 3.4 0.027 0.037 1.11 -04 01 01 07 10 10 139.154 Rsym # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 4039 1175 2576 3912 13.3 340.437 22.11 79.43 0.014 0.001 0.3 0.021 0.039 1.17 02 -02 00 24 24 15 0.030 3404 1025 2358 3319 15.6 253.383 17.06 74.83 0.043 0.002 0.6 0.037 0.067 1.18 02 -01 -01 26 25 15 0.060 2638 735 2081 2556 18.8 168.152 11.99 71.47 0.073 0.006 0.8 0.054 0.103 1.26 01 -01 00 27 27 16 0.090 2112 606 1849 1979 25.8 106.726 7.93 67.77 0.104 0.007 0.8 0.082 0.136 1.05 01 -03 00 30 30 18 0.120 1653 472 1545 1577 31.3 80.437 6.20 66.03 0.133 -0.006 0.8 0.099 0.189 1.11 01 -03 -01 32 31 19 0.150 1495 386 1421 1356 39.3 55.005 4.30 63.78 0.165 0.018 0.7 0.123 0.219 1.27 01 -02 01 35 33 20 0.180 1241 344 1190 1169 43.4 43.119 3.37 62.17 0.194 0.023 0.7 0.150 0.274 1.03 02 -01 00 35 34 21 0.210 1127 294 1090 993 48.5 36.338 2.84 60.77 0.224 0.038 0.7 0.174 0.322 1.11 02 -02 01 37 35 21 0.240 931 263 897 852 53.2 29.097 2.34 61.89 0.256 0.040 0.7 0.207 0.365 0.99 -01 00 00 38 37 22 0.270 842 219 818 790 56.3 26.862 2.16 60.16 0.284 0.025 0.7 0.230 0.414 1.08 02 -02 00 40 36 22 0.300 775 213 756 689 62.6 30.344 2.42 59.39 0.315 0.091 0.7 0.258 0.479 1.11 03 -02 00 38 37 22 0.330 761 213 750 677 68.9 18.514 1.49 59.03 0.346 0.024 0.6 0.282 0.470 0.86 02 -04 01 38 38 23 0.360 753 177 738 633 71.3 17.786 1.44 58.73 0.375 0.049 0.7 0.307 0.557 0.95 04 00 01 43 41 24 0.390 596 164 589 526 71.5 22.125 1.80 59.41 0.403 0.126 0.8 0.329 0.647 1.30 03 -01 01 38 39 24 0.420 612 139 606 510 75.8 13.149 1.05 56.96 0.434 -0.011 0.7 0.329 0.727 1.31 02 01 -02 42 38 24 0.450 556 148 547 490 77.0 34.485 2.79 59.43 0.465 0.027 0.8 0.383 0.768 1.45 04 01 -01 44 38 25 0.480 502 140 497 443 82.7 12.630 1.04 57.87 0.494 0.037 0.7 0.416 0.764 1.20 -03 -03 01 44 39 24 0.510 481 119 477 427 82.3 10.133 0.83 57.35 0.525 0.039 0.8 0.435 0.841 0.99 02 00 -01 45 41 26 0.540 453 123 451 416 88.7 8.377 0.69 55.93 0.555 -0.064 0.7 0.425 0.936 0.90 03 02 -01 44 42 24 0.570 11340 2898 7244 9849 95.1 7.370 0.62 57.08 1.136 -0.217 0.8 0.905 1.906 1.11 01 00 00 44 42 26 0.600 dI/I # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ -0.500 7477 1946 6442 6589 94.5 2.928 0.25 57.82 1.053 -2.625 0.9 0.860 1.676 1.10 01 -01 00 45 43 26 -0.460 456 96 453 351 79.2 22.771 1.82 58.15 0.439 -0.262 0.7 0.371 0.755 1.86 03 02 -02 43 37 25 -0.420 345 104 344 326 73.6 12.135 1.02 60.25 0.399 -0.656 0.7 0.294 0.587 0.94 02 -02 02 37 43 24 -0.380 521 123 518 423 72.9 16.007 1.33 60.66 0.359 -0.391 0.7 0.305 0.521 1.17 02 -02 01 42 41 24 -0.340 461 131 455 405 67.7 17.732 1.44 58.18 0.319 -0.365 0.6 0.263 0.493 1.03 02 -05 01 38 39 23 -0.300 588 159 584 535 60.7 22.822 1.87 60.58 0.279 -0.333 0.7 0.229 0.399 1.10 00 -03 00 41 38 24 -0.260 556 159 549 524 55.2 29.011 2.40 63.04 0.238 -0.253 0.7 0.186 0.371 1.08 00 -01 01 38 35 22 -0.220 772 189 762 669 50.6 39.344 3.15 62.47 0.199 -0.201 0.7 0.148 0.302 1.14 03 -01 01 37 37 23 -0.180 824 225 800 798 37.0 64.036 5.16 67.31 0.158 -0.157 0.8 0.117 0.242 1.54 01 -01 00 34 34 20 -0.140 1180 329 1137 1132 30.8 98.437 7.63 69.31 0.117 -0.118 0.8 0.095 0.180 1.17 01 -04 00 32 31 19 -0.100 1497 457 1409 1449 20.1 161.738 11.70 73.47 0.076 -0.074 0.8 0.057 0.124 1.52 01 -01 -01 27 27 16 -0.060 2227 667 1977 2171 16.1 266.803 17.95 76.90 0.037 -0.037 0.6 0.035 0.063 1.16 02 -01 -01 26 25 15 -0.020 2719 809 1866 2640 13.1 360.841 23.27 79.95 0.010 0.000 0.2 0.019 0.036 1.19 01 -02 00 23 23 14 0.020 2497 724 2222 2420 14.3 265.215 17.67 74.86 0.038 0.038 0.6 0.032 0.059 1.18 02 -02 -01 26 25 15 0.060 1864 505 1761 2 Rr 2 78 68 18 -8 14 2 41 52 40 11 1 2 186 197 7 8 4 2 77 69 17 6 7 2 450 460 5 9 10 2 154 145 24 -7 14 2 18 19 17 12 1 2 249 262 11 9 4 2 288 293 6 7 7 2 236 239 6 10 10 2 121 113 37 -6 14 2 25 27 24 13 1 2 89 60 17 10 4 2 121 120 10 8 7 2 82 83 19 11 10 2 38 17 37 -5 14 2 309 310 8 14 1 2 59 30 59 11 4 2 269 272 7 9 7 2 123 122 11 12 10 2 125 142 18 -4 14 2 199 205 7 -15 2 2 188 151 16 12 4 2 90 73 19 10 7 2 133 130 11 13 10 2 118 126 26 -3 14 2 445 456 5 -14 2 2 174 175 12 13 4 2 40 52 40 11 7 2 46 86 46 -13 11 2 127 101 22 -2 14 2 207 201 5 -13 2 2 188 175 10 14 4 2 176 167 13 12 7 2 182 191 11 -12 11 2 143 145 15 -1 14 2 709 734 8 -12 2 2 100 110 16 -15 5 2 0 29 1 13 7 2 92 44 31 -11 11 2 175 193 12 0 14 2 136 146 9 -11 2 2 55 52 26 -14 5 2 15 28 15 14 7 2 76 52 76 -10 11 2 294 285 9 1 14 2 75 84 15 -10 2 2 302 331 6 -13 5 2 93 106 92 -14 8 2 27 2 26 -9 11 2 50 44 50 2 14 2 107 93 14 -9 2 2 99 87 21 -12 5 2 94 76 18 -13 8 2 104 123 26 -8 11 2 82 56 24 3 14 2 76 69 16 -8 2 2 165 165 8 -11 5 2 190 191 9 -12 8 2 55 34 55 -7 11 2 38 9 37 4 14 2 483 503 7 -7 2 2 244 262 7 -10 5 2 454 453 6 -11 8 2 155 137 14 -6 11 2 296 302 5 5 14 2 223 222 6 -6 2 2 833 831 9 -9 5 2 153 152 8 -10 8 2 221 241 16 -5 11 2 157 104 7 6 14 2 174 173 8 -5 2 2 312 310 5 -8 5 2 111 105 9 -9 8 2 222 192 10 -4 11 2 741 723 6 7 14 2 125 103 11 -4 2 2 674 654 4 -7 5 2 72 59 12 -8 8 2 257 264 9 -3 11 2 128 117 7 8 14 2 33 35 32 -3 2 2 1365 1171 22 -6 5 2 682 732 5 -7 8 2 497 493 4 -2 11 2 375 389 6 9 14 2 21 40 21 Table 11. Observed and calculated structure factors for kun09 Page 4 h k l 10Fo 10Fc 10s h k l 10Fo 10Fc 10s h k l 10Fo 10Fc 10s h k l 10Fo 10Fc 10s h k l 10Fo 10Fc 10s 10 14 2 39 31 38 3 18 2 221 216 10 2 23 2 112 114 21 13 2 3 68 46 31 10 5 3 66 53 24 11 14 2 192 175 40 4 18 2 160 153 11 3 23 2 39 30 39 14 2 3 39 63 39 11 5 3 196 203 9 12 14 2 76 101 76 5 18 2 429 422 7 4 23 2 32 21 32 -15 3 3 62 23 62 12 5 3 118 121 15 -12 15 2 44 53 43 6 18 2 141 123 16 5 23 2 34 23 34 -14 3 3 114 100 18 13 5 3 90 82 24 -11 15 2 134 120 20 7 18 2 141 136 17 -5 24 2 218 170 21 -13 3 3 179 176 10 14 5 3 9 1 8 -10 15 2 24 27 24 8 18 2 66 34 65 -4 24 2 70 51 70 -12 3 3 139 138 12 -15 6 3 81 21 81 -9 15 2 83 79 27 9 18 2 71 71 61 -3 24 2 89 97 30 -11 3 3 0 7 1 -14 6 3 53 5 53 -8 15 2 62 67 26 10 18 2 12 4 11 -2 24 2 123 112 21 -10 3 3 173 170 7 -13 6 3 132 117 19 -7 15 2 44 33 44 -10 19 2 9 40 8 -1 24 2 175 131 15 -9 3 3 228 234 5 -12 6 3 12 6 12 -6 15 2 38 15 38 -9 19 2 102 121 83 0 24 2 56 20 55 -8 3 3 43 22 34 -11 6 3 48 71 47 -5 15 2 217 217 6 -8 19 2 39 45 38 1 24 2 40 22 40 -7 3 3 183 183 6 -10 6 3 113 117 13 -4 15 2 292 300 5 -7 19 2 190 192 10 2 24 2 108 95 25 -6 3 3 242 259 3 -9 6 3 420 417 7 -3 15 2 285 292 5 -6 19 2 61 63 26 3 24 2 18 11 17 -5 3 3 460 407 2 -8 6 3 59 57 18 -2 15 2 196 191 7 -5 19 2 147 143 21 4 24 2 45 21 45 -4 3 3 840 818 10 -7 6 3 281 306 4 -1 15 2 312 313 5 -4 19 2 75 87 21 -15 0 3 179 168 23 -3 3 3 961 872 16 -6 6 3 140 153 5 0 15 2 70 36 19 -3 19 2 24 37 24 -13 0 3 30 34 29 -2 3 3 959 930 6 -5 6 3 201 238 8 1 15 2 229 251 8 -2 19 2 42 5 42 -11 0 3 119 138 18 -1 3 3 452 371 17 -4 6 3 456 479 6 2 15 2 70 78 18 -1 19 2 78 91 23 -9 0 3 129 108 14 0 3 3 868 843 7 -3 6 3 96 92 7 3 15 2 90 88 18 0 19 2 69 74 27 -7 0 3 525 508 8 1 3 3 695 591 14 -2 6 3 388 362 7 4 15 2 212 233 7 1 19 2 125 132 15 -5 0 3 92 60 25 2 3 3 185 159 8 -1 6 3 540 538 5 5 15 2 143 136 10 2 19 2 185 185 13 -3 0 3 1613 1531 28 3 3 3 94 82 6 0 6 3 321 305 2 6 15 2 60 59 27 3 19 2 435 424 9 -1 0 3 494 543 1 4 3 3 317 335 5 1 6 3 490 511 4 7 15 2 113 104 13 4 19 2 94 61 21 1 0 3 920 797 51 5 3 3 118 146 6 2 6 3 204 163 6 8 15 2 163 178 14 5 19 2 98 79 25 3 0 3 369 379 4 6 3 3 50 50 17 3 6 3 642 634 4 9 15 2 258 259 11 6 19 2 90 99 63 5 0 3 229 173 9 7 3 3 155 130 8 4 6 3 132 150 9 10 15 2 205 187 20 7 19 2 197 218 14 7 0 3 178 187 9 8 3 3 606 647 7 5 6 3 897 885 8 11 15 2 63 19 62 8 19 2 13 31 12 9 0 3 278 290 9 9 3 3 79 74 15 6 6 3 225 224 5 -11 16 2 37 65 37 9 19 2 77 41 76 11 0 3 245 268 10 10 3 3 120 100 12 7 6 3 168 184 8 -10 16 2 21 35 20 -9 20 2 169 149 18 13 0 3 60 24 60 11 3 3 309 302 6 8 6 3 85 96 16 -9 16 2 109 126 21 -8 20 2 145 149 15 -15 1 3 34 57 34 12 3 3 64 83 32 9 6 3 37 44 37 -8 16 2 148 139 10 -7 20 2 142 143 18 -14 1 3 58 27 58 13 3 3 28 7 28 10 6 3 77 49 21 -7 16 2 32 51 32 -6 20 2 190 193 10 -13 1 3 302 294 14 14 3 3 77 48 33 11 6 3 177 172 10 -6 16 2 11 16 10 -5 20 2 101 103 16 -12 1 3 69 59 22 -15 4 3 45 48 45 12 6 3 225 224 9 -5 16 2 271 280 6 -4 20 2 146 151 14 -11 1 3 254 259 6 -14 4 3 103 85 28 13 6 3 126 100 16 -4 16 2 51 5 27 -3 20 2 9 25 8 -10 1 3 153 145 8 -13 4 3 82 73 50 -15 7 3 23 28 23 -3 16 2 27 1 26 -2 20 2 40 8 39 -9 1 3 84 103 17 -12 4 3 61 78 31 -14 7 3 94 91 32 -2 16 2 382 372 7 -1 20 2 103 90 18 -8 1 3 24 18 24 -11 4 3 102 92 15 -13 7 3 37 23 37 -1 16 2 159 154 9 0 20 2 234 233 10 -7 1 3 334 331 6 -10 4 3 137 115 12 -12 7 3 196 191 13 0 16 2 548 572 12 1 20 2 220 206 10 -6 1 3 210 219 6 -9 4 3 393 398 5 -11 7 3 149 136 14 1 16 2 199 213 18 2 20 2 247 246 22 -5 1 3 301 311 4 -8 4 3 579 591 5 -10 7 3 368 355 8 2 16 2 59 60 38 3 20 2 33 32 33 -4 1 3 1514 1475 17 -7 4 3 85 99 10 -9 7 3 49 24 48 3 16 2 70 74 22 4 20 2 57 27 56 -3 1 3 1180 1125 23 -6 4 3 163 180 4 -8 7 3 30 17 29 4 16 2 356 348 5 5 20 2 374 358 9 -2 1 3 1499 1361 25 -5 4 3 397 385 2 -7 7 3 336 371 5 5 16 2 277 276 6 6 20 2 107 114 35 -1 1 3 172 183 4 -4 4 3 96 22 7 -6 7 3 530 522 4 6 16 2 56 24 35 7 20 2 40 3 39 0 1 3 28 64 27 -3 4 3 339 278 5 -5 7 3 132 109 13 7 16 2 143 134 12 8 20 2 0 3 1 1 1 3 422 383 9 -2 4 3 820 732 13 -4 7 3 589 601 10 8 16 2 6 62 5 -8 21 2 43 48 42 2 1 3 64 81 10 -1 4 3 771 741 14 -3 7 3 455 438 11 9 16 2 42 30 42 -7 21 2 92 88 30 3 1 3 664 664 4 0 4 3 1654 1534 14 -2 7 3 15 26 15 10 16 2 57 72 57 -6 21 2 197 182 12 4 1 3 17 46 17 1 4 3 42 62 15 -1 7 3 163 166 4 11 16 2 0 11 1 -5 21 2 48 63 48 5 1 3 176 216 5 2 4 3 148 126 7 0 7 3 70 93 12 -11 17 2 9 9 8 -4 21 2 106 99 19 6 1 3 133 123 10 3 4 3 705 708 9 1 7 3 700 728 8 -10 17 2 57 54 56 -3 21 2 60 28 49 7 1 3 263 274 8 4 4 3 485 509 5 2 7 3 959 978 8 -9 17 2 103 108 22 -2 21 2 50 11 49 8 1 3 274 282 6 5 4 3 666 668 6 3 7 3 235 244 4 -8 17 2 28 45 28 -1 21 2 6 12 6 9 1 3 520 553 8 6 4 3 401 406 9 4 7 3 273 283 4 -7 17 2 131 110 22 0 21 2 55 20 55 10 1 3 289 288 6 7 4 3 141 151 10 5 7 3 172 179 5 -6 17 2 108 90 21 1 21 2 33 19 32 11 1 3 202 208 9 8 4 3 225 219 8 6 7 3 277 287 5 -5 17 2 139 142 8 2 21 2 341 321 9 12 1 3 70 57 23 9 4 3 98 114 12 7 7 3 354 367 6 -4 17 2 122 117 10 3 21 2 155 157 14 13 1 3 59 37 35 10 4 3 359 378 7 8 7 3 14 35 14 -3 17 2 132 140 8 4 21 2 112 118 20 14 1 3 71 22 36 11 4 3 287 274 7 9 7 3 140 145 10 -2 17 2 117 111 12 5 21 2 76 60 75 -15 2 3 107 60 27 12 4 3 39 48 39 10 7 3 212 223 13 -1 17 2 108 128 26 6 21 2 117 68 32 -14 2 3 165 159 13 13 4 3 218 220 10 11 7 3 176 184 10 0 17 2 192 167 10 7 21 2 0 26 1 -13 2 3 57 11 44 14 4 3 79 105 45 12 7 3 87 94 20 1 17 2 41 19 40 8 21 2 18 9 17 -12 2 3 55 56 41 -15 5 3 55 32 54 13 7 3 54 51 53 2 17 2 164 173 11 -8 22 2 115 138 28 -11 2 3 104 119 23 -14 5 3 70 75 56 -14 8 3 91 80 33 3 17 2 302 312 8 -7 22 2 110 99 34 -10 2 3 85 98 15 -13 5 3 30 35 30 -13 8 3 15 23 15 4 17 2 185 190 14 -6 22 2 139 133 26 -9 2 3 192 194 6 -12 5 3 44 71 43 -12 8 3 104 117 23 5 17 2 192 179 17 -5 22 2 191 177 13 -8 2 3 342 351 6 -11 5 3 396 401 7 -11 8 3 143 164 15 6 17 2 26 15 25 -4 22 2 112 114 18 -7 2 3 656 653 5 -10 5 3 21 13 21 -10 8 3 152 136 12 7 17 2 162 139 11 -3 22 2 60 43 59 -6 2 3 78 89 8 -9 5 3 334 335 7 -9 8 3 147 155 13 8 17 2 281 278 16 -2 22 2 57 61 57 -5 2 3 482 467 4 -8 5 3 69 77 14 -8 8 3 237 235 7 9 17 2 84 94 33 -1 22 2 79 57 27 -4 2 3 497 464 8 -7 5 3 426 450 4 -7 8 3 38 20 38 10 17 2 104 90 27 0 22 2 115 115 17 -3 2 3 230 235 7 -6 5 3 67 41 11 -6 8 3 41 25 27 11 17 2 53 76 53 1 22 2 38 27 37 -2 2 3 1179 1127 13 -5 5 3 328 272 5 -5 8 3 87 37 7 -11 18 2 107 103 53 2 22 2 153 127 15 -1 2 3 317 267 6 -4 5 3 327 331 4 -4 8 3 267 274 12 -10 18 2 56 52 56 3 22 2 83 40 32 0 2 3 45 16 21 -3 5 3 264 238 4 -3 8 3 294 272 6 -9 18 2 124 140 20 4 22 2 213 193 12 1 2 3 927 906 4 -2 5 3 19 36 18 -2 8 3 35 38 34 -8 18 2 45 2 44 5 22 2 79 48 78 2 2 3 244 252 4 -1 5 3 280 286 13 -1 8 3 527 521 6 -7 18 2 294 286 11 6 22 2 175 182 23 3 2 3 95 118 11 0 5 3 71 90 7 0 8 3 74 75 11 -6 18 2 43 17 43 7 22 2 122 121 37 4 2 3 756 766 6 1 5 3 1911 1806 12 1 8 3 431 433 5 -5 18 2 105 93 12 -6 23 2 92 65 49 5 2 3 125 118 6 2 5 3 41 45 41 2 8 3 168 143 4 -4 18 2 218 229 7 -5 23 2 188 181 26 6 2 3 289 287 10 3 5 3 768 783 6 3 8 3 257 238 4 -3 18 2 53 51 36 -4 23 2 35 8 34 7 2 3 395 422 6 4 5 3 285 313 4 4 8 3 673 688 6 -2 18 2 84 82 21 -3 23 2 102 112 49 8 2 3 37 6 36 5 5 3 165 163 6 5 8 3 24 36 23 -1 18 2 120 121 14 -2 23 2 68 51 40 9 2 3 442 458 6 6 5 3 131 115 6 6 8 3 381 398 7 0 18 2 16 20 16 -1 23 2 48 27 48 10 2 3 299 323 6 7 5 3 219 222 7 7 8 3 71 79 20 1 18 2 251 262 10 0 23 2 84 68 27 11 2 3 57 19 26 8 5 3 232 241 9 8 8 3 62 74 26 2 18 2 72 73 26 1 23 2 119 122 19 12 2 3 170 174 9 9 5 3 194 193 8 9 8 3 206 205 8 Table 11. Observed and calculated structure factors for kun09 Page 5 h k l 10Fo 10Fc 10s h k l 10Fo 10Fc 10s h k l 10Fo 10Fc 10s h k l 10Fo 10Fc 10s h k l 10Fo 10Fc 10s 10 8 3 21 27 20 -11 12 3 53 44 53 1 15 3 193 189 10 -1 19 3 104 76 16 -10 0 4 189 204 10 11 8 3 52 5 51 -10 12 3 170 179 12 2 15 3 251 264 8 0 19 3 141 147 13 -8 0 4 49 24 48 12 8 3 167 154 14 -9 12 3 46 35 46 3 15 3 280 263 6 1 19 3 99 98 40 -6 0 4 398 379 6 13 8 3 54 40 54 -8 12 3 142 140 10 4 15 3 34 16 34 2 19 3 418 405 9 -4 0 4 1060 1020 23 -14 9 3 0 9 1 -7 12 3 315 302 6 5 15 3 63 78 19 3 19 3 70 69 28 -2 0 4 148 157 8 -13 9 3 86 59 33 -6 12 3 371 371 5 6 15 3 47 39 46 4 19 3 97 88 19 0 0 4 209 214 4 -12 9 3 50 65 50 -5 12 3 392 396 5 7 15 3 251 248 8 5 19 3 168 179 21 2 0 4 131 122 10 -11 9 3 250 246 10 -4 12 3 127 117 13 8 15 3 340 334 9 6 19 3 187 160 27 4 0 4 669 733 10 -10 9 3 277 280 9 -3 12 3 440 464 6 9 15 3 166 180 14 7 19 3 70 62 56 6 0 4 369 364 7 -9 9 3 229 238 9 -2 12 3 552 583 6 10 15 3 101 50 25 8 19 3 126 93 35 8 0 4 287 284 8 -8 9 3 182 176 10 -1 12 3 288 286 6 11 15 3 78 90 49 9 19 3 70 19 70 10 0 4 427 421 8 -7 9 3 39 26 39 0 12 3 157 138 5 -11 16 3 55 12 54 -9 20 3 161 156 15 12 0 4 141 137 16 -6 9 3 395 385 5 1 12 3 250 256 6 -10 16 3 38 8 38 -8 20 3 259 227 17 14 0 4 84 36 42 -5 9 3 569 538 5 2 12 3 167 155 7 -9 16 3 159 136 12 -7 20 3 177 164 11 -15 1 4 53 50 52 -4 9 3 85 75 16 3 12 3 58 49 16 -8 16 3 126 129 12 -6 20 3 71 78 27 -14 1 4 17 78 16 -3 9 3 476 487 5 4 12 3 384 377 10 -7 16 3 132 127 10 -5 20 3 35 23 34 -13 1 4 97 79 18 -2 9 3 120 107 11 5 12 3 40 33 39 -6 16 3 201 209 !0.y! 2& >30.y  1"3!+%>, 2 155#!>=p& 1 9?%;.v! 2 0.!9.w% -12 !.%9##2 99?&$>r# 1-0#%0.v' 1.0.#1.v& -11 2>,;&(2 104.#;;v' 1!;<%<.! 1.7?62.v) -1015=.; $2 108#53:t! 1#7<-5.v' 1.3?48.~& -9 3+*6.#2 108?$5=p! 2%7#"0.y& &5638.}! -)108.= $2 17??07:u. 1-6?(7.|# %7:::.~! -761>(=''2 24:-;5:r$ 1, ?!6.v' +3<3?.z' -6135,;&%2 230.;3?x' &5#'1.w# '0=>6.~" -542&%9,#2 251<57?t- $3;-4.x' <$5.16.! -9145.<%"2 222<=7;s% ##27.?.{% <%9.44.~( -343.$7!)2 264=&% !2 256<>6?w# - '97"4.~' < 2.=9.~  -1 -;.<'!2 199-037u  -1(+=(7.x% < 9?6<.x" =2!'+9.%2 134?3:?t& <)"?%3.y# < 2?3>.x  124+$<,!2 158?&:>w, <(#=.;.x) <"2972.}# 25*+)=%!2 186(47?v% <$":'4.{) 1#4.00.z! 31&#(7%$2 159,47;v  <"%:#6.~" 1#6.!3.~) 4<$,,6&$2 14 <+'8u# <-9#$2.}" 1#0634.{% $24;.<")2 279#;8;u& <&&>$8.~" 1'7.01.z! 6 3,/= !2 121<*.~# 8 24-;($2 100?3<9s' <$4;#9.~$ 2"&;7;.x% (42?(=, 2 105?66>q' 1$(= 1.x" 3'8957.x& 109#)*<((2 115)45?x* 1($:%2.~# 3)2?3=.z$ 111%./?%'2 93#;;;s$ 1'5;$=.w# 2.0.66.}" 12 3*,>#"2 112.457x( 1'9;'5.% #$9?63.{$ 1326 *7 105<45;p! 1-8<%9.{# #"9:16.w# -1174)(:)&2 138.4&>u# 1 8.<7.}$ +!>:6.y! -1"92&(8!$2 16:<326w+ 1!2?"0.w% < 9.$5.x& -9 9!-8%&2 122.60:y) 1-2=#1.{% <#6?02.|) -822(/6$$2 125#:1:t  1-3..4.v$ ? 5.{" (07>5.|& -"4*)'; &2 364?<19u+ - %2< 4.x& 1!5.!0.{) -2-9?+=.)2 150.=:=r& - #9=!9.z" 1"8;:>.! -1569/:'&2 175#32:q' <-18%=.x& 1&2?3=.x$ 028;/6%!2 145?74(&2 248?76:p, <"(=*;.{% 1$3.<;.z  >14,&:))2 116?'/=s( < 9?&6.|  /68:6.v) 43#*-:''2 1362;1=s. <"'="?.{" 1*4.#<.y# 810"+6$&2 12<.768t! <&"> 9.w) 1*2<2:.! 627%,7 $2 173#<:=x" <'0=$0." 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473349 *03,32#8 17*10!$)9 & 0#72<"%)$25&1 ?#" 1& -9 482031-)0#$20$0 9%-37",9 #2955##&$ 6&3 -- !58, 3&4456-1552  1=*1#)1(8 %"01191-7$ 15&4 -$--61"'9 !7 +13-2' % 876 ;- 54$,9 #10<'' '1376 5$ 1&!+9 % 1%199"! #10&4 '- 58, 5%9236 30?8  3=.1 +1)8 4&7%6< $#&& 9&3 -'#-51'#9 "18731-'1%%52$1 5+ 64)%9 %57(51-%" 18&0 <+ 27 ,9 %*20412$1#% 7#1 / <806, 6?4 4&%( 4#7  12%1!)2*8 %2486<1 4$#47$6 < $-4 #9 %(4 191#*"+21 -7 4 9 136 156 8 -1 7 9 451 424 6 8 10 9 199 182 9 1 18 8 212 200 35 -12 1 9 106 85 14 -6 4 9 47 30 20 0 7 9 104 71 10 9 10 9 92 102 21 2 18 8 128 118 16 -11 1 9 49 42 35 -5 4 9 607 619 7 1 7 9 81 77 21 10 10 9 101 96 21 3 18 8 66 80 39 -10 1 9 65 61 23 -4 4 9 221 231 5 2 7 9 34 36 33 11 10 9 123 90 33 4 18 8 96 97 40 -9 1 9 630 635 9 -3 4 9 29 21 28 3 7 9 43 22 43 -13 11 9 87 83 76 5 18 8 151 138 23 -8 1 9 156 138 11 -2 4 9 423 434 7 4 7 9 374 382 6 -12 11 9 92 73 28 6 18 8 69 61 69 -7 1 9 402 341 8 -1 4 9 143 162 9 5 7 9 91 62 16 -11 11 9 36 20 36 7 18 8 71 28 70 -6 1 9 30 38 29 0 4 9 443 423 6 6 7 9 124 111 12 -10 11 9 47 3 47 8 18 8 0 4 1 -5 1 9 418 379 4 1 4 9 306 297 7 7 7 9 256 262 8 -9 11 9 289 290 7 -10 19 8 79 54 79 -4 1 9 231 207 5 2 4 9 302 334 7 8 7 9 56 53 39 -8 11 9 139 143 20 -9 19 8 73 39 24 -3 1 9 390 411 8 3 4 9 395 405 7 9 7 9 50 12 50 -7 11 9 264 252 13 -8 19 8 69 58 23 -2 1 9 237 244 7 4 4 9 84 92 15 10 7 9 72 66 31 -6 11 9 143 131 7 -7 19 8 140 139 10 -1 1 9 243 309 17 5 4 9 363 372 8 11 7 9 95 85 23 -5 11 9 63 78 18 -6 19 8 105 121 12 0 1 9 293 271 8 6 4 9 60 76 34 -14 8 9 6 57 6 -4 11 9 67 55 18 -5 19 8 274 249 10 1 1 9 408 388 6 7 4 9 336 357 9 -13 8 9 18 65 17 -3 11 9 37 38 37 -4 19 8 86 83 19 2 1 9 436 427 6 8 4 9 126 118 15 -12 8 9 191 185 17 -2 11 9 68 57 21 -3 19 8 254 267 8 3 1 9 492 499 7 9 4 9 218 209 11 -11 8 9 124 119 17 -1 11 9 497 509 9 -2 19 8 56 68 35 4 1 9 238 229 5 10 4 9 184 184 19 -10 8 9 39 32 39 0 11 9 131 135 10 -1 19 8 314 303 15 5 1 9 392 407 11 11 4 9 181 175 14 -9 8 9 108 94 16 1 11 9 92 73 14 0 19 8 141 133 14 6 1 9 242 227 9 -15 5 9 154 160 19 -8 8 9 150 141 11 2 11 9 152 181 7 1 19 8 9 12 8 7 1 9 145 143 13 -14 5 9 57 71 57 -7 8 9 73 91 24 3 11 9 74 43 16 2 19 8 50 25 49 8 1 9 191 189 22 -13 5 9 0 31 1 -6 8 9 393 382 7 4 11 9 75 85 16 3 19 8 95 60 23 9 1 9 167 171 13 -12 5 9 209 188 11 -5 8 9 166 152 8 5 11 9 292 281 6 4 19 8 83 64 64 10 1 9 154 147 15 -11 5 9 26 16 25 -4 8 9 738 721 8 6 11 9 107 99 25 5 19 8 139 127 27 11 1 9 189 195 22 -10 5 9 32 11 31 -3 8 9 544 538 13 7 11 9 99 95 17 -9 20 8 69 26 36 -15 2 9 98 64 46 -9 5 9 116 125 14 -2 8 9 101 98 13 8 11 9 39 23 38 -8 20 8 28 9 28 -14 2 9 9 41 8 -8 5 9 277 278 8 -1 8 9 317 306 6 9 11 9 58 23 55 -7 20 8 51 45 50 -13 2 9 41 37 40 -7 5 9 260 285 8 0 8 9 160 147 8 10 11 9 32 37 32 -6 20 8 47 34 47 -12 2 9 189 179 11 -6 5 9 37 18 37 1 8 9 260 251 5 -13 12 9 34 62 34 -5 20 8 130 85 12 -11 2 9 48 81 48 -5 5 9 373 372 6 2 8 9 413 395 6 -12 12 9 63 77 62 -4 20 8 169 171 11 -10 2 9 425 411 5 -4 5 9 238 248 6 3 8 9 202 201 8 -11 12 9 147 153 15 -3 20 8 173 167 12 -9 2 9 35 27 34 -3 5 9 695 719 8 4 8 9 273 272 6 -10 12 9 158 174 13 -2 20 8 63 27 48 -8 2 9 168 143 9 -2 5 9 158 159 8 5 8 9 123 113 12 -9 12 9 139 152 23 -1 20 8 68 67 41 -7 2 9 139 144 10 -1 5 9 315 327 5 6 8 9 255 260 7 -8 12 9 91 96 15 0 20 8 81 42 27 -6 2 9 395 406 6 0 5 9 435 421 7 7 8 9 146 141 11 -7 12 9 298 304 7 1 20 8 95 93 23 -5 2 9 214 239 5 1 5 9 78 76 14 8 8 9 419 426 8 -6 12 9 151 142 8 2 20 8 68 44 67 -4 2 9 320 301 5 2 5 9 193 172 8 9 8 9 65 45 32 -5 12 9 161 163 7 3 20 8 49 9 48 -3 2 9 1019 988 15 3 5 9 277 254 6 10 8 9 97 90 21 -4 12 9 257 258 6 4 20 8 138 135 27 -2 2 9 225 233 7 4 5 9 127 111 10 11 8 9 79 97 30 -3 12 9 226 239 8 5 20 8 66 21 65 -1 2 9 576 597 8 5 5 9 367 383 9 -14 9 9 126 117 23 -2 12 9 395 412 7 -8 21 8 49 70 49 0 2 9 805 816 9 6 5 9 9 2 8 -13 9 9 111 99 22 -1 12 9 21 22 21 -7 21 8 60 46 32 1 2 9 322 323 5 7 5 9 363 367 7 -12 9 9 54 31 53 0 12 9 66 52 21 -6 21 8 188 191 9 2 2 9 359 380 9 8 5 9 108 99 14 -11 9 9 22 46 21 1 12 9 71 73 24 -5 21 8 87 70 25 3 2 9 280 244 7 9 5 9 159 155 11 -10 9 9 106 97 19 2 12 9 380 384 6 -4 21 8 40 68 40 4 2 9 336 336 6 10 5 9 82 68 82 -9 9 9 167 185 11 3 12 9 400 398 5 -3 21 8 158 134 14 5 2 9 157 136 15 11 5 9 181 190 20 -8 9 9 84 93 19 4 12 9 38 5 37 -2 21 8 182 179 13 6 2 9 160 181 12 -15 6 9 38 13 38 -7 9 9 45 7 45 5 12 9 24 27 23 -1 21 8 43 40 42 7 2 9 426 433 9 -14 6 9 0 5 1 -6 9 9 190 185 8 6 12 9 132 134 12 0 21 8 131 134 18 8 2 9 144 131 13 -13 6 9 18 22 17 -5 9 9 33 22 32 7 12 9 200 201 9 1 21 8 172 155 14 9 2 9 29 17 29 -12 6 9 124 123 16 -4 9 9 217 220 5 8 12 9 37 16 36 2 21 8 65 46 50 10 2 9 177 170 14 -11 6 9 200 180 16 -3 9 9 27 15 27 9 12 9 36 22 35 3 21 8 9 7 8 11 2 9 177 183 14 -10 6 9 82 77 22 -2 9 9 252 292 6 10 12 9 153 148 27 4 21 8 197 168 21 -15 3 9 86 55 64 -9 6 9 127 138 14 -1 9 9 297 332 10 -12 13 9 40 82 39 5 21 8 104 49 50 -14 3 9 172 134 15 -8 6 9 178 174 11 0 9 9 112 84 10 -11 13 9 40 16 40 -7 22 8 69 57 68 -13 3 9 105 102 22 -7 6 9 28 28 28 1 9 9 197 178 10 -10 13 9 185 161 12 -6 22 8 115 94 42 -12 3 9 143 142 14 -6 6 9 178 153 10 2 9 9 156 147 9 -9 13 9 28 21 27 -5 22 8 9 26 8 -11 3 9 0 6 1 -5 6 9 781 742 7 3 9 9 122 110 9 -8 13 9 342 331 7 -4 22 8 178 159 15 -10 3 9 151 151 9 -4 6 9 288 289 5 4 9 9 226 229 6 -7 13 9 54 65 24 -3 22 8 21 4 21 -9 3 9 402 389 6 -3 6 9 147 146 6 5 9 9 66 76 19 -6 13 9 47 31 31 -2 22 8 70 72 70 -8 3 9 611 610 7 -2 6 9 307 288 6 6 9 9 371 372 7 -5 13 9 77 103 14 -1 22 8 83 85 63 -7 3 9 22 37 22 -1 6 9 99 110 11 7 9 9 65 72 27 -4 13 9 100 101 11 0 22 8 55 31 55 -6 3 9 141 141 8 0 6 9 40 36 40 8 9 9 50 1 49 -3 13 9 124 132 13 1 22 8 79 28 37 -5 3 9 384 380 6 1 6 9 275 262 5 9 9 9 92 102 20 -2 13 9 152 150 9 2 22 8 93 60 92 -4 3 9 101 109 7 2 6 9 301 282 6 10 9 9 103 111 20 -1 13 9 130 132 12 3 22 8 222 194 21 -3 3 9 39 46 38 3 6 9 387 409 7 11 9 9 88 64 34 0 13 9 327 336 7 -4 23 8 81 48 81 -2 3 9 443 443 5 4 6 9 366 374 6 -14 10 9 0 60 1 1 13 9 305 295 7 -3 23 8 84 4 83 -1 3 9 34 38 33 5 6 9 121 120 12 -13 10 9 95 104 29 2 13 9 58 21 25 -2 23 8 167 163 18 0 3 9 685 681 8 6 6 9 85 96 18 -12 10 9 19 11 19 3 13 9 161 182 8 -1 23 8 207 203 20 1 3 9 133 130 7 7 6 9 442 460 9 -11 10 9 186 174 12 4 13 9 301 300 7 Table 11. Observed and calculated structure factors for kun09 Page 13 h k l 10Fo 10Fc 10s h k l 10Fo 10Fc 10s h k l 10Fo 10Fc 10s h k l 10Fo 10Fc 10s h k l 10Fo 10Fc 10s 5 13 9 65 53 23 -9 18 9 123 123 13 -10 1 10 380 365 7 -4 4 10 469 500 7 2 7 10 259 266 9 6 13 9 115 104 14 -8 18 9 94 92 15 -9 1 10 29 9 28 -3 4 10 555 529 6 3 7 10 452 476 7 7 13 9 33 7 33 -7 18 9 59 36 26 -8 1 10 267 269 17 -2 4 10 197 181 8 4 7 10 267 275 8 8 13 9 120 81 16 -6 18 9 79 100 18 -7 1 10 110 104 20 -1 4 10 99 98 11 5 7 10 168 158 11 9 13 9 6 26 6 -5 18 9 44 29 43 -6 1 10 182 199 6 0 4 10 98 77 11 6 7 10 271 294 14 10 13 9 13 36 12 -4 18 9 246 251 13 -5 1 10 242 246 5 1 4 10 747 770 9 7 7 10 121 118 42 -12 14 9 153 185 18 -3 18 9 139 146 11 -4 1 10 86 49 14 2 4 10 397 401 6 8 7 10 70 60 32 -11 14 9 65 63 64 -2 18 9 27 9 26 -3 1 10 399 400 7 3 4 10 138 125 10 9 7 10 73 50 33 -10 14 9 269 254 11 -1 18 9 64 74 28 -2 1 10 411 404 8 4 4 10 675 676 8 10 7 10 66 40 61 -9 14 9 49 24 49 0 18 9 174 165 10 -1 1 10 232 225 7 5 4 10 89 97 20 11 7 10 102 99 38 -8 14 9 45 44 45 1 18 9 163 176 13 0 1 10 238 244 7 6 4 10 0 17 1 -14 8 10 13 1 12 -7 14 9 81 83 15 2 18 9 34 49 34 1 1 10 381 371 13 7 4 10 6 9 6 -13 8 10 99 112 25 -6 14 9 186 195 7 3 18 9 10 36 10 2 1 10 304 306 6 8 4 10 394 410 9 -12 8 10 85 107 28 -5 14 9 175 185 8 4 18 9 202 157 19 3 1 10 102 99 12 9 4 10 101 93 20 -11 8 10 152 129 14 -4 14 9 112 118 19 5 18 9 163 131 23 4 1 10 366 383 6 10 4 10 33 14 32 -10 8 10 45 50 44 -3 14 9 54 49 32 7 18 9 54 44 53 5 1 10 206 211 11 11 4 10 133 129 18 -9 8 10 59 49 35 -2 14 9 43 70 43 -10 19 9 0 29 1 6 1 10 113 101 20 -15 5 10 22 15 21 -8 8 10 34 10 33 -1 14 9 50 51 37 -9 19 9 31 27 30 7 1 10 64 72 33 -14 5 10 0 36 1 -7 8 10 456 446 9 0 14 9 221 212 7 -8 19 9 139 124 11 8 1 10 69 80 31 -13 5 10 99 91 24 -6 8 10 69 38 20 1 14 9 113 110 11 -7 19 9 92 92 20 9 1 10 157 167 14 -12 5 10 53 74 53 -5 8 10 561 585 13 2 14 9 501 484 6 -6 19 9 259 252 7 10 1 10 200 179 13 -11 5 10 40 10 40 -4 8 10 68 54 26 3 14 9 32 68 31 -5 19 9 112 97 15 11 1 10 166 173 15 -10 5 10 0 9 1 -3 8 10 37 11 36 4 14 9 51 21 50 -4 19 9 165 152 10 -15 2 10 63 10 63 -9 5 10 69 45 25 -2 8 10 515 505 6 5 14 9 87 86 21 -3 19 9 38 23 38 -14 2 10 0 5 1 -8 5 10 339 332 7 -1 8 10 58 35 22 6 14 9 242 227 11 -2 19 9 317 299 7 -13 2 10 151 137 29 -7 5 10 38 57 38 0 8 10 63 29 21 7 14 9 106 98 24 -1 19 9 188 182 10 -12 2 10 165 149 12 -6 5 10 51 35 21 1 8 10 168 158 8 8 14 9 30 21 30 0 19 9 98 108 20 -11 2 10 380 370 8 -5 5 10 65 57 16 2 8 10 67 58 20 9 14 9 52 60 51 1 19 9 33 56 32 -10 2 10 32 9 31 -4 5 10 460 456 8 3 8 10 370 384 10 -11 15 9 69 69 55 2 19 9 55 60 54 -9 2 10 100 93 13 -3 5 10 21 15 20 4 8 10 157 132 9 -10 15 9 68 77 45 3 19 9 0 1 1 -8 2 10 151 155 11 -2 5 10 193 206 10 5 8 10 180 180 11 -9 15 9 65 62 30 4 19 9 142 133 27 -7 2 10 124 109 9 -1 5 10 145 150 8 6 8 10 132 130 12 -8 15 9 102 88 13 5 19 9 50 42 50 -6 2 10 46 40 22 0 5 10 149 132 9 7 8 10 502 509 7 -7 15 9 180 171 8 -8 20 9 96 93 16 -5 2 10 348 351 6 1 5 10 47 37 36 8 8 10 21 21 20 -6 15 9 66 70 19 -7 20 9 49 36 48 -4 2 10 471 483 8 2 5 10 121 94 10 9 8 10 166 144 16 -5 15 9 98 98 12 -6 20 9 28 16 28 -3 2 10 423 400 9 3 5 10 33 30 33 10 8 10 11 64 10 -4 15 9 62 81 24 -5 20 9 102 98 32 -2 2 10 739 717 9 4 5 10 619 620 10 -14 9 10 110 104 27 -3 15 9 317 331 7 -4 20 9 150 155 12 -1 2 10 272 285 7 5 5 10 35 13 35 -13 9 10 40 51 39 -2 15 9 34 26 33 -3 20 9 45 8 44 0 2 10 792 771 9 6 5 10 305 316 9 -12 9 10 30 33 29 -1 15 9 197 183 9 -2 20 9 43 3 43 1 2 10 525 556 8 7 5 10 238 237 10 -11 9 10 14 18 14 0 15 9 276 281 7 -1 20 9 62 48 54 2 2 10 74 72 17 8 5 10 153 143 21 -10 9 10 148 156 13 1 15 9 114 113 12 0 20 9 182 154 13 3 2 10 393 414 8 9 5 10 62 58 45 -9 9 10 108 122 15 2 15 9 105 118 14 1 20 9 57 19 56 4 2 10 361 352 10 10 5 10 175 158 13 -8 9 10 40 8 40 3 15 9 4 43 4 2 20 9 53 23 53 5 2 10 105 134 18 11 5 10 67 52 66 -7 9 10 241 247 9 4 15 9 113 106 19 3 20 9 170 156 23 6 2 10 31 33 31 -15 6 10 23 12 23 -6 9 10 64 30 23 5 15 9 175 176 11 4 20 9 71 65 71 7 2 10 100 94 18 -14 6 10 57 50 57 -5 9 10 41 64 40 6 15 9 9 57 8 5 20 9 93 61 58 8 2 10 232 251 12 -13 6 10 104 102 23 -4 9 10 105 108 16 7 15 9 44 105 44 -8 21 9 49 3 49 9 2 10 134 134 15 -12 6 10 82 44 27 -3 9 10 591 613 10 8 15 9 18 6 17 -7 21 9 217 212 10 10 2 10 143 151 15 -11 6 10 135 136 14 -2 9 10 29 54 29 -11 16 9 179 179 16 -6 21 9 89 96 20 11 2 10 82 34 32 -10 6 10 29 11 28 -1 9 10 284 274 14 -10 16 9 22 14 21 -5 21 9 125 116 18 -15 3 10 115 48 40 -9 6 10 168 171 10 0 9 10 508 521 7 -9 16 9 67 57 30 -4 21 9 129 112 19 -14 3 10 83 86 36 -8 6 10 110 107 15 1 9 10 51 49 31 -8 16 9 159 152 8 -3 21 9 147 152 16 -13 3 10 57 70 56 -7 6 10 241 231 8 2 9 10 434 433 7 -7 16 9 18 37 18 -2 21 9 81 63 32 -12 3 10 11 39 10 -6 6 10 483 459 6 3 9 10 94 108 15 -6 16 9 49 43 35 -1 21 9 177 167 14 -11 3 10 14 13 13 -5 6 10 259 257 5 4 9 10 56 77 28 -5 16 9 186 191 7 0 21 9 140 116 183 195 14 -6 20 12 52 90 51 1 3 13 223 232 8 -9 7 13 218 218 7 -4 10 12 163 161 11 -3 14 12 151 145 13 -5 20 12 54 41 54 2 3 13 128 131 13 -8 7 13 351 362 7 -3 10 12 171 178 19 -2 14 12 22 40 21 -4 20 12 61 25 60 3 3 13 183 181 8 -7 7 13 73 51 18 -2 10 12 405 418 8 -1 14 12 228 223 11 -3 20 12 27 56 27 4 3 13 291 276 14 -6 7 13 234 239 13 -1 10 12 126 125 17 0 14 12 156 166 13 -2 20 12 31 7 30 5 3 13 175 161 21 -5 7 13 102 83 48 0 10 12 422 416 9 1 14 12 116 139 18 -1 20 12 48 71 48 6 3 13 49 62 48 -4 7 13 211 184 12 1 10 12 75 77 26 2 14 12 208 195 11 0 20 12 201 208 18 7 3 13 185 181 19 -3 7 13 101 99 19 2 10 12 55 37 55 3 14 12 78 72 36 1 20 12 95 101 71 8 3 13 35 76 34 -2 7 13 111 88 16 3 10 12 328 341 7 4 14 12 25 44 25 2 20 12 13 59 12 9 3 13 96 118 27 -1 7 13 311 319 8 4 10 12 36 7 35 5 14 12 87 58 53 -5 21 12 0 11 1 -15 4 13 54 59 53 0 7 13 143 145 12 5 10 12 187 171 12 6 14 12 82 81 69 -4 21 12 70 71 70 -14 4 13 130 130 21 1 7 13 207 220 8 6 10 12 87 84 24 7 14 12 204 192 20 -3 21 12 0 12 1 -13 4 13 55 64 55 2 7 13 235 242 7 7 10 12 151 152 15 -10 15 12 91 105 22 -2 21 12 81 99 81 -12 4 13 121 124 18 3 7 13 314 324 7 8 10 12 174 185 15 -9 15 12 5 4 5 -1 21 12 85 72 67 -11 4 13 208 203 11 4 7 13 253 242 10 9 10 12 83 84 37 -8 15 12 149 145 11 0 21 12 0 15 1 -10 4 13 52 55 31 5 7 13 12 11 11 -13 11 12 9 47 8 -7 15 12 0 16 1 1 21 12 43 37 43 -9 4 13 341 338 8 6 7 13 46 8 46 -12 11 12 43 72 42 -6 15 12 55 80 54 -11 0 13 18 72 17 -8 4 13 129 126 10 7 7 13 138 112 15 -11 11 12 94 82 94 -5 15 12 74 74 74 -9 0 13 52 68 42 -7 4 13 342 360 10 8 7 13 74 105 49 -10 11 12 211 218 13 -4 15 12 152 165 25 -7 0 13 355 360 12 -6 4 13 363 375 9 9 7 13 109 75 27 -9 11 12 110 124 13 -3 15 12 280 270 20 -5 0 13 352 348 12 -5 4 13 90 90 15 -14 8 13 9 68 8 -8 11 12 34 66 33 -2 15 12 294 315 12 -3 0 13 81 54 34 -4 4 13 75 32 19 -13 8 13 74 20 46 -7 11 12 23 38 23 -1 15 12 43 27 42 -1 0 13 826 849 17 -3 4 13 212 179 9 -12 8 13 133 109 18 -6 11 12 7 25 7 0 15 12 85 87 28 1 0 13 267 262 13 -2 4 13 844 851 11 -11 8 13 149 146 22 -5 11 12 103 111 18 1 15 12 271 268 10 3 0 13 9 21 8 -1 4 13 76 67 18 -10 8 13 69 61 22 -4 11 12 363 376 9 2 15 12 98 77 23 5 0 13 261 276 14 0 4 13 303 308 7 -9 8 13 122 112 12 -3 11 12 232 231 10 3 15 12 73 67 56 7 0 13 503 469 14 1 4 13 518 541 13 -8 8 13 294 296 7 -2 11 12 91 95 37 4 15 12 219 214 12 9 0 13 9 35 8 2 4 13 42 48 42 -7 8 13 115 93 11 -1 11 12 91 80 22 5 15 12 179 175 22 -12 1 13 9 37 8 3 4 13 162 155 9 -6 8 13 110 98 28 0 11 12 31 65 30 6 15 12 63 30 63 -11 1 13 80 62 60 4 4 13 70 79 29 -5 8 13 78 70 24 1 11 12 213 216 30 -10 16 12 26 35 26 -10 1 13 145 130 7 5 4 13 400 392 9 -4 8 13 190 188 21 2 11 12 252 270 10 -9 16 12 22 16 21 -9 1 13 260 267 5 6 4 13 233 240 11 -3 8 13 101 103 73 3 11 12 67 57 35 -8 16 12 43 29 43 -8 1 13 37 6 37 7 4 13 104 112 19 -2 8 13 201 220 13 4 11 12 278 280 8 -7 16 12 198 211 10 -7 1 13 127 135 13 8 4 13 53 60 53 -1 8 13 284 293 19 5 11 12 98 90 22 -6 16 12 117 125 22 -6 1 13 38 26 38 9 4 13 40 5 39 0 8 13 209 202 11 6 11 12 9 48 8 -5 16 12 159 153 11 -5 1 13 60 31 35 -14 5 13 9 19 8 1 8 13 135 123 11 7 11 12 93 69 25 -4 16 12 231 247 8 -4 1 13 250 258 9 -13 5 13 37 30 37 2 8 13 136 126 10 8 11 12 157 144 16 -3 16 12 71 92 21 -3 1 13 315 353 8 -12 5 13 168 140 13 3 8 13 61 42 28 9 11 12 79 82 50 -2 16 12 84 52 21 -2 1 13 146 140 12 -11 5 13 79 89 27 4 8 13 108 93 18 -12 12 12 117 97 43 -1 16 12 69 94 24 -1 1 13 129 130 14 -10 5 13 54 61 29 5 8 13 61 55 42 -11 12 12 86 54 76 0 16 12 229 222 12 0 1 13 0 4 1 -9 5 13 364 358 6 6 8 13 139 115 15 -10 12 12 36 11 36 1 16 12 83 89 35 1 1 13 68 39 29 -8 5 13 64 88 21 7 8 13 114 97 20 -9 12 12 23 33 22 2 16 12 179 192 14 2 1 13 91 89 16 -7 5 13 73 86 19 8 8 13 159 140 16 -8 12 12 40 45 39 3 16 12 184 166 14 3 1 13 0 13 1 -6 5 13 363 370 18 9 8 13 141 138 34 -7 12 12 142 124 11 4 16 12 38 4 37 4 1 13 227 246 22 -5 5 13 95 105 17 -13 9 13 48 10 48 -6 12 12 55 62 30 5 16 12 177 167 22 5 1 13 177 173 17 -4 5 13 12 33 12 -12 9 13 79 56 33 -5 12 12 420 429 10 -9 17 12 92 93 21 6 1 13 109 101 17 -3 5 13 419 422 7 -10 9 13 301 298 13 -4 12 12 9 11 8 -8 17 12 60 73 44 7 1 13 35 9 34 -2 5 13 227 227 8 -9 9 13 130 123 10 -3 12 12 65 60 65 -7 17 12 0 13 1 8 1 13 108 106 28 -1 5 13 488 481 6 -8 9 13 199 194 8 -2 12 12 61 28 45 -6 17 12 45 17 44 9 1 13 257 261 25 0 5 13 324 343 9 -7 9 13 224 211 13 -1 12 12 421 428 10 -5 17 12 164 174 11 -13 2 13 129 112 27 1 5 13 40 24 40 -6 9 13 292 281 12 Table 11. Observed and calculated structure factors for kun09 Page 17 h k l 10Fo 10Fc 10s h k l 10Fo 10Fc 10s h k l 10Fo 10Fc 10s h k l 10Fo 10Fc 10s h k l 10Fo 10Fc 10s -5 9 13 237 238 9 -3 13 13 158 172 14 2 18 13 142 144 20 -3 3 14 264 245 7 -7 7 14 24 18 23 -4 9 13 243 253 15 -2 13 13 257 259 10 3 18 13 40 24 39 -2 3 14 205 195 7 -6 7 14 95 101 18 -3 9 13 239 238 10 -1 13 13 108 81 26 4 18 13 204 193 27 -1 3 14 317 301 6 -5 7 14 127 136 13 -2 9 13 56 60 55 0 13 13 81 108 63 -8 19 13 9 34 8 0 3 14 64 65 25 -4 7 14 169 162 11 -1 9 13 265 263 9 1 13 13 164 161 17 -7 19 13 9 33 8 1 3 14 58 37 31 -3 7 14 249 254 9 0 9 13 122 124 16 2 13 13 141 134 16 -6 19 13 57 44 56 2 3 14 69 59 23 -2 7 14 24 38 23 1 9 13 284 308 9 3 13 13 50 71 50 -5 19 13 49 22 49 3 3 14 330 315 7 -1 7 14 91 113 26 2 9 13 404 412 7 4 13 13 65 110 65 -4 19 13 153 134 17 4 3 14 30 24 30 0 7 14 229 236 7 3 9 13 218 209 9 5 13 13 20 52 19 -3 19 13 24 23 24 5 3 14 67 87 67 1 7 14 317 324 7 4 9 13 141 136 13 6 13 13 106 90 39 -2 19 13 77 123 43 6 3 14 252 247 10 2 7 14 246 247 8 5 9 13 179 143 13 7 13 13 118 82 34 -1 19 13 53 110 53 7 3 14 107 127 21 3 7 14 254 240 8 6 9 13 53 50 53 -11 14 13 121 108 22 0 19 13 77 45 43 8 3 14 38 39 38 4 7 14 85 63 24 7 9 13 68 31 44 -10 14 13 41 20 41 1 19 13 31 9 31 -14 4 14 97 96 46 5 7 14 50 50 50 8 9 13 93 86 93 -9 14 13 78 84 24 2 19 13 145 146 31 -13 4 14 114 97 31 6 7 14 127 135 26 9 9 13 144 165 33 -8 14 13 80 114 22 3 19 13 29 41 29 -11 4 14 45 24 45 7 7 14 45 7 45 -13 10 13 131 146 23 -7 14 13 86 103 25 -5 20 13 13 24 12 -10 4 14 77 100 19 8 7 14 87 42 32 -12 10 13 140 130 18 -6 14 13 161 163 13 -4 20 13 0 21 1 -9 4 14 53 19 30 -13 8 14 92 102 32 -11 10 13 56 65 41 -5 14 13 73 121 32 -3 20 13 35 57 35 -8 4 14 325 349 7 -12 8 14 91 70 21 -10 10 13 53 72 35 -4 14 13 223 207 13 -2 20 13 13 49 12 -7 4 14 250 257 21 -11 8 14 108 95 16 -9 10 13 58 64 40 -3 14 13 26 22 25 -1 20 13 126 153 33 -6 4 14 18 9 17 -10 8 14 9 7 8 -8 10 13 99 93 14 -2 14 13 120 134 28 -4 21 13 0 3 1 -5 4 14 192 181 14 -9 8 14 152 154 10 -7 10 13 129 135 12 -1 14 13 52 76 52 -3 21 13 152 136 30 -4 4 14 212 234 9 -8 8 14 74 68 20 -6 10 13 108 113 23 0 14 13 171 175 13 -2 21 13 52 78 51 -3 4 14 496 499 7 -7 8 14 248 245 9 -5 10 13 232 229 10 1 14 13 190 170 13 -10 0 14 170 155 13 -2 4 14 57 36 32 -6 8 14 0 28 1 -4 10 13 53 30 52 2 14 13 9 39 8 -8 0 14 115 145 20 -1 4 14 513 526 7 -5 8 14 105 101 40 -3 10 13 225 227 10 3 14 13 6 23 6 -6 0 14 580 575 13 0 4 14 498 514 7 -4 8 14 11 17 10 -2 10 13 225 221 10 4 14 13 27 27 27 -4 0 14 232 224 15 1 4 14 115 118 21 -3 8 14 0 37 1 -1 10 13 409 403 12 5 14 13 123 135 31 -2 0 14 578 570 14 2 4 14 98 87 15 -2 8 14 269 280 9 0 10 13 123 115 16 6 14 13 144 125 28 0 0 14 325 332 13 3 4 14 170 179 9 -1 8 14 164 163 12 1 10 13 224 237 24 7 14 13 34 48 34 2 0 14 0 18 1 4 4 14 462 472 9 0 8 14 129 125 14 2 10 13 280 286 10 -10 15 13 19 3 19 4 0 14 172 173 18 5 4 14 147 144 15 1 8 14 135 145 11 3 10 13 118 104 29 -9 15 13 79 82 25 6 0 14 485 470 14 6 4 14 133 122 16 2 8 14 19 16 19 4 10 13 81 68 26 -8 15 13 75 72 26 8 0 14 111 96 33 7 4 14 177 173 13 3 8 14 19 11 18 5 10 13 6 14 6 -7 15 13 79 78 78 -12 1 14 88 71 20 8 4 14 68 58 52 4 8 14 211 189 11 6 10 13 64 34 45 -6 15 13 98 112 22 -11 1 14 97 100 23 -14 5 14 75 33 52 5 8 14 153 149 13 7 10 13 233 230 12 -5 15 13 15 37 14 -10 1 14 44 20 44 -13 5 14 85 48 33 6 8 14 133 131 17 8 10 13 83 40 82 -4 15 13 201 207 11 -9 1 14 40 16 40 -12 5 14 75 45 28 7 8 14 54 65 53 -12 11 13 107 106 44 -3 15 13 125 139 22 -8 1 14 26 11 26 -11 5 14 25 14 25 8 8 14 78 40 54 -11 11 13 216 204 11 -2 15 13 76 95 32 -7 1 14 48 45 48 -10 5 14 257 245 10 -13 9 14 9 23 8 -10 11 13 133 138 11 -1 15 13 167 159 15 -6 1 14 50 42 50 -9 5 14 9 24 8 -12 9 14 52 6 51 -9 11 13 117 120 13 0 15 13 309 313 10 -5 1 14 60 72 40 -8 5 14 190 205 10 -11 9 14 171 170 11 -8 11 13 81 91 17 1 15 13 43 62 43 -4 1 14 383 395 8 -7 5 14 38 59 38 -10 9 14 138 150 11 -7 11 13 57 41 39 2 15 13 107 105 23 -3 1 14 117 92 16 -6 5 14 156 179 11 -9 9 14 139 145 12 -6 11 13 222 221 11 3 15 13 145 153 18 -2 1 14 9 30 8 -5 5 14 73 53 26 -8 9 14 167 162 9 -5 11 13 431 444 8 4 15 13 125 119 21 -1 1 14 123 105 15 -4 5 14 144 133 10 -7 9 14 83 102 25 -4 11 13 84 106 23 5 15 13 61 92 61 0 1 14 352 356 7 -3 5 14 144 151 15 -6 9 14 0 20 1 -3 11 13 276 280 9 6 15 13 149 151 26 1 1 14 37 35 36 -2 5 14 357 368 7 -5 9 14 154 175 12 -2 11 13 211 205 11 -9 16 13 0 5 1 2 1 14 334 329 7 -1 5 14 208 225 7 -4 9 14 495 490 9 -1 11 13 34 24 33 -8 16 13 174 168 11 3 1 14 247 238 10 0 5 14 143 123 11 -3 9 14 211 216 18 0 11 13 154 147 13 -7 16 13 98 113 23 4 1 14 102 117 26 1 5 14 31 37 31 -2 9 14 127 124 15 1 11 13 266 261 9 -6 16 13 6 27 6 5 1 14 121 107 17 2 5 14 119 93 12 -1 9 14 187 164 32 2 11 13 76 76 29 -5 16 13 238 248 11 6 1 14 149 133 16 3 5 14 115 118 13 0 9 14 258 268 10 3 11 13 314 322 12 -4 16 13 17 28 17 7 1 14 47 69 47 4 5 14 183 175 21 1 9 14 380 403 9 4 11 13 73 68 73 -3 16 13 40 52 39 8 1 14 240 211 22 5 5 14 118 139 18 2 9 14 178 167 29 5 11 13 9 45 8 -2 16 13 70 60 41 -13 2 14 118 131 30 6 5 14 97 123 21 3 9 14 174 169 10 6 11 13 193 172 35 -1 16 13 145 148 16 -12 2 14 249 225 21 7 5 14 80 85 28 4 9 14 212 197 11 7 11 13 57 7 56 0 16 13 60 52 59 -11 2 14 48 38 48 8 5 14 44 25 44 5 9 14 100 96 22 8 11 13 44 29 44 1 16 13 212 197 15 -10 2 14 32 14 31 -14 6 14 127 101 23 6 9 14 122 87 18 -12 12 13 45 9 44 2 16 13 194 168 14 -9 2 14 130 129 10 -13 6 14 47 44 47 7 9 14 46 16 46 -11 12 13 44 3 44 3 16 13 40 60 40 -8 2 14 32 28 31 -12 6 14 216 210 10 8 9 14 145 144 31 -10 12 13 47 60 47 4 16 13 85 100 84 -7 2 14 378 378 8 -11 6 14 37 26 36 -12 10 14 53 52 52 -9 12 13 41 56 41 5 16 13 161 130 25 -6 2 14 284 304 8 -10 6 14 104 104 13 -11 10 14 82 71 24 -8 12 13 60 34 33 -9 17 13 9 54 8 -5 2 14 224 214 10 -9 6 14 168 157 8 -10 10 14 37 42 36 -7 12 13 72 65 23 -8 17 13 25 38 24 -4 2 14 404 396 7 -8 6 14 331 337 6 -9 10 14 60 46 26 -6 12 13 270 288 10 -7 17 13 20 24 20 -3 2 14 253 262 8 -7 6 14 9 10 8 -8 10 14 67 63 22 -5 12 13 97 100 27 -6 17 13 78 92 34 -2 2 14 268 261 7 -6 6 14 152 153 12 -7 10 14 42 52 41 -4 12 13 84 77 23 -5 17 13 70 86 43 -1 2 14 528 534 8 -5 6 14 186 212 10 -6 10 14 189 197 11 -3 12 13 73 81 30 -4 17 13 77 82 77 0 2 14 108 108 14 -4 6 14 244 236 9 -5 10 14 242 260 9 -2 12 13 390 397 9 -3 17 13 155 171 16 1 2 14 257 253 7 -3 6 14 35 19 34 -4 10 14 13 40 12 -1 12 13 28 47 28 -2 17 13 24 56 24 2 2 14 129 127 24 -2 6 14 183 151 9 -3 10 14 93 115 20 0 12 13 243 242 16 -1 17 13 103 81 24 3 2 14 187 186 11 -1 6 14 258 262 10 -2 10 14 329 317 9 1 12 13 81 86 28 0 17 13 190 177 13 4 2 14 43 26 43 0 6 14 276 279 8 -1 10 14 54 60 53 2 12 13 6 7 6 1 17 13 39 52 39 5 2 14 372 370 9 1 6 14 62 48 25 0 10 14 284 266 10 3 12 13 60 32 59 2 17 1 4 3 16 103 127 35 6 7 16 59 38 58 2 12 16 66 57 55 -12 2 17 66 43 66 -6 17 15 109 115 23 5 3 16 50 6 49 7 7 16 70 29 70 3 12 16 37 10 36 -11 2 17 18 78 17 -5 17 15 93 87 29 6 3 16 0 10 1 -12 8 16 20 3 20 4 12 16 122 133 31 -10 2 17 136 121 14 -4 17 15 12 28 12 7 3 16 316 293 12 -11 8 16 37 21 36 -10 13 16 39 39 38 -9 2 17 169 171 19 -3 17 15 77 49 42 -14 4 16 113 111 24 -10 8 16 109 108 15 -9 13 16 79 116 35 -8 2 17 194 205 11 -2 17 15 176 175 15 -13 4 16 43 3 42 -9 8 16 78 77 25 -8 13 16 14 0 14 -7 2 17 132 148 14 -1 17 15 9 10 8 -12 4 16 0 51 1 -8 8 16 92 106 21 -7 13 16 207 203 12 -6 2 17 58 76 29 0 17 15 56 72 55 -11 4 16 9 16 8 -7 8 16 167 166 15 -6 13 16 21 32 21 -5 2 17 35 34 35 1 17 15 75 72 46 -10 4 16 46 77 45 -6 8 16 81 111 24 -5 13 16 252 239 11 -4 2 17 56 56 36 2 17 15 126 133 23 -9 4 16 159 152 12 -5 8 16 39 26 38 -4 13 16 0 11 1 -3 2 17 19 11 19 3 17 15 116 112 50 -8 4 16 9 43 8 -4 8 16 116 123 16 -3 13 16 11 16 10 -2 2 17 48 17 47 -5 18 15 56 8 55 -7 4 16 96 75 19 -3 8 16 273 272 10 -2 13 16 117 100 20 -1 2 17 35 14 34 -4 18 15 135 134 21 -6 4 16 82 79 22 -2 8 16 161 155 13 -1 13 16 117 118 20 0 2 17 68 33 25 -3 18 15 103 105 27 -5 4 16 75 74 25 -1 8 16 361 362 9 0 13 16 26 35 25 1 2 17 291 268 8 -2 18 15 101 108 28 -4 4 16 190 181 8 0 8 16 93 103 23 1 13 16 130 120 22 2 2 17 255 241 16 -1 18 15 62 49 62 -3 4 16 257 260 8 1 8 16 45 29 45 2 13 16 31 32 31 3 2 17 136 137 16 0 18 15 180 166 24 -2 4 16 102 66 14 2 8 16 148 149 21 3 13 16 329 304 15 4 2 17 330 313 11 1 18 15 13 6 12 -1 4 16 122 106 12 3 8 16 206 199 23 4 13 16 147 137 27 5 2 17 250 259 12 -3 19 15 153 138 28 0 4 16 102 103 16 4 8 16 70 40 70 -10 14 16 55 42 54 6 2 17 103 74 26 -2 19 15 18 107 17 1 4 16 114 120 14 5 8 16 193 171 13 -9 14 16 130 150 20 -12 3 17 164 142 12 -1 19 15 23 62 23 2 4 16 255 257 12 6 8 16 45 21 44 -8 14 16 41 33 41 -11 3 17 94 93 57 -12 0 16 45 7 45 3 4 16 38 35 38 7 8 16 46 96 46 -7 14 16 258 254 11 -10 3 17 143 122 36 -8 0 16 332 335 12 4 4 16 164 156 13 -12 9 16 47 43 47 -6 14 16 13 3 12 -9 3 17 17 9 17 -6 0 16 221 217 14 5 4 16 111 108 20 -11 9 16 141 130 13 -5 14 16 44 12 43 -8 3 17 63 72 34 -4 0 16 451 477 14 6 4 16 74 53 41 -10 9 16 170 203 10 -4 14 16 31 35 31 -7 3 17 153 149 24 -2 0 16 294 313 13 7 4 16 33 56 32 -9 9 16 35 10 35 -3 14 16 199 209 19 -6 3 17 352 337 9 0 0 16 178 196 19 -13 5 16 52 63 51 -8 9 16 37 13 36 -2 14 16 9 15 8 -5 3 17 80 93 38 2 0 16 102 103 19 -12 5 16 147 161 14 -7 9 16 35 19 35 -1 14 16 23 88 23 -4 3 17 142 111 19 4 0 16 338 317 14 -11 5 16 10 10 10 -6 9 16 157 156 13 0 14 16 96 38 27 -3 3 17 344 352 7 6 0 16 94 98 39 -10 5 16 50 51 50 -5 9 16 201 193 11 1 14 16 122 126 22 -2 3 17 52 60 47 -12 1 16 99 130 42 -9 5 16 96 95 83 -4 9 16 141 161 14 2 14 16 126 132 26 -1 3 17 308 316 7 -11 1 16 41 80 41 -8 5 16 40 73 40 -3 9 16 290 280 13 3 14 16 121 121 35 0 3 17 203 199 9 -10 1 16 232 203 14 -7 5 16 55 60 55 -2 9 16 136 150 15 -9 15 16 42 63 42 1 3 17 289 292 8 -9 1 16 13 27 12 -6 5 16 237 234 9 -1 9 16 203 220 14 -8 15 16 37 25 36 2 3 17 315 299 9 -8 1 16 38 59 37 -5 5 16 60 62 37 0 9 16 124 81 17 -7 15 16 115 116 22 3 3 17 57 88 57 -7 1 16 68 68 29 -4 5 16 385 375 9 1 9 16 289 290 20 -6 15 16 51 69 50 4 3 17 76 82 32 -6 1 16 282 262 15 -3 5 16 304 302 11 2 9 16 211 205 12 -5 15 16 121 113 20 5 3 17 132 85 34 -5 1 16 35 58 34 -2 5 16 100 99 26 3 9 16 0 39 1 -4 15 16 57 49 56 6 3 17 221 202 13 -4 1 16 240 237 9 -1 5 16 75 78 20 4 9 16 42 54 42 -3 15 16 84 58 33 -13 4 17 68 23 53 -3 1 16 175 181 11 0 5 16 632 617 8 5 9 16 39 70 39 -2 15 16 128 144 19 -12 4 17 25 12 24 -2 1 16 46 40 46 1 5 16 251 261 8 6 9 16 87 55 63 -1 15 16 23 13 22 -11 4 17 103 105 16 -1 1 16 58 61 31 2 5 16 109 104 18 -11 10 16 84 89 24 0 15 16 85 103 33 -10 4 17 30 44 30 0 1 16 242 234 8 3 5 16 129 130 18 -10 10 16 58 19 39 1 15 16 63 17 63 -9 4 17 30 23 29 1 1 16 224 212 10 4 5 16 45 25 45 -9 10 16 117 116 17 2 15 16 238 251 13 -8 4 17 181 187 11 2 1 16 432 438 6 5 5 16 41 38 41 -8 10 16 181 194 12 -8 16 16 115 169 44 -7 4 17 57 30 46 3 1 16 165 149 17 6 5 16 31 35 30 -7 10 16 11 2 10 -7 16 16 103 107 51 -6 4 17 47 47 47 4 1 16 318 288 10 7 5 16 68 52 68 -6 10 16 69 69 30 -6 16 16 69 52 55 -5 4 17 37 5 36 5 1 16 17 38 16 -13 6 16 50 47 49 -5 10 16 133 136 15 -5 16 16 9 10 8 -4 4 17 189 207 11 6 1 16 178 177 17 -12 6 16 9 62 8 -4 10 16 108 100 21 -4 16 16 50 83 49 -3 4 17 197 188 9 7 1 16 81 68 37 -11 6 16 7 14 7 -3 10 16 24 32 23 -3 16 16 9 43 8 -2 4 17 67 39 25 -12 2 16 15 21 15 -10 6 16 105 111 14 -2 10 16 210 216 17 -2 16 16 210 203 14 -1 4 17 23 28 22 -11 2 16 73 40 25 -9 6 16 25 37 24 -1 10 16 279 265 10 -1 16 16 212 219 13 0 4 17 175 169 9 -10 2 16 38 12 38 -8 6 16 33 24 33 0 10 16 196 178 12 0 16 16 24 53 24 1 4 17 247 237 8 -9 2 16 217 213 10 -7 6 16 38 50 38 1 10 16 196 192 13 1 16 16 94 81 34 2 4 17 47 31 47 -8 2 16 181 183 11 -6 6 16 31 6 30 2 10 16 54 87 54 2 16 16 70 73 70 3 4 17 170 171 17 -7 2 16 198 192 9 -5 6 16 67 27 47 3 10 16 118 98 31 -5 17 16 53 76 52 4 4 17 166 136 15 -6 2 16 143 136 11 -4 6 16 62 73 61 4 10 16 75 50 75 -4 17 16 9 34 8 5 4 17 6 17 6 -5 2 16 66 63 22 -3 6 16 68 57 31 5 10 16 72 52 72 -3 17 16 187 180 27 6 4 17 55 49 54 -4 2 16 326 335 8 -2 6 16 282 308 9 -11 11 16 46 81 45 -2 17 16 55 28 54 -13 5 17 129 132 19 -3 2 16 115 117 22 -1 6 16 108 94 17 -10 11 16 130 128 14 -1 17 16 6 4 6 -12 5 17 35 18 35 -2 2 16 81 98 22 0 6 16 351 355 7 -9 11 16 132 135 17 0 17 16 78 76 78 -11 5 17 74 61 35 -1 2 16 106 80 14 1 6 16 46 56 45 -8 11 16 40 39 39 -7 0 17 147 145 19 -10 5 17 81 84 26 0 2 16 137 120 11 2 6 16 111 130 14 -7 11 16 152 145 14 -5 0 17 67 43 66 -9 5 17 13 39 12 1 2 16 74 75 22 3 6 16 54 55 53 -6 11 16 202 192 19 -3 0 17 96 74 30 -8 5 17 31 37 30 2 2 16 140 164 12 4 6 16 192 177 13 -5 11 16 88 108 23 -1 0 17 304 315 9 -7 5 17 66 59 59 3 2 16 290 290 17 5 6 16 28 8 27 -4 11 16 228 246 11 1 0 17 202 201 12 -6 5 17 83 107 23 4 2 16 223 224 11 6 6 16 116 99 21 -3 11 16 101 79 23 3 0 17 260 239 15 -5 5 17 363 371 9 Table 11. Observed and calculated structure factors for kun09 Page 20 h k l 10Fo 10Fc 10s h k l 10Fo 10Fc 10s h k l 10Fo 10Fc 10s h k l 10Fo 10Fc 10s h k l 10Fo 10Fc 10s -4 5 17 359 394 9 -9 10 17 119 138 19 0 0 18 57 52 56 0 5 18 315 317 9 3 10 18 9 3 8 -3 5 17 283 275 13 -8 10 17 14 42 14 2 0 18 98 96 37 1 5 18 60 63 42 -10 11 18 65 56 65 -2 5 17 76 43 28 -7 10 17 93 101 23 4 0 18 133 74 29 2 5 18 85 43 28 -9 11 18 20 2 20 -1 5 17 297 287 11 -6 10 17 97 120 35 -12 1 18 167 162 25 3 5 18 31 3 30 -8 11 18 122 110 20 0 5 17 172 168 10 -5 10 17 36 56 35 -11 1 18 119 107 28 4 5 18 45 53 45 -7 11 18 135 149 17 1 5 17 338 348 8 -4 10 17 142 149 15 -10 1 18 226 218 16 5 5 18 0 12 1 -6 11 18 127 128 18 2 5 17 87 61 29 -3 10 17 190 203 33 -9 1 18 44 22 43 -12 6 18 59 43 59 -5 11 18 57 74 57 3 5 17 44 8 43 -2 10 17 259 253 11 -8 1 18 299 274 13 -11 6 18 0 35 1 -4 11 18 154 126 32 4 5 17 31 2 31 -1 10 17 177 178 14 -7 1 18 109 98 28 -10 6 18 57 86 56 -3 11 18 56 9 55 5 5 17 118 96 20 0 10 17 11 16 10 -6 1 18 79 76 27 -9 6 18 52 48 51 -2 11 18 57 79 56 6 5 17 27 36 26 1 10 17 50 29 50 -5 1 18 102 105 20 -8 6 18 188 183 12 -1 11 18 196 180 14 -13 6 17 0 44 1 2 10 17 68 55 60 -4 1 18 71 104 23 -7 6 18 35 88 35 0 11 18 177 174 15 -12 6 17 13 27 12 3 10 17 59 20 58 -3 1 18 77 81 21 -6 6 18 9 20 8 1 11 18 63 60 62 -11 6 17 72 70 26 4 10 17 13 72 12 -2 1 18 117 125 14 -5 6 18 151 142 23 2 11 18 124 125 22 -10 6 17 40 70 40 -11 11 17 46 108 46 -1 1 18 164 154 11 -4 6 18 326 323 10 -10 12 18 95 95 94 -9 6 17 9 29 8 -10 11 17 148 160 17 0 1 18 155 139 10 -3 6 18 83 98 26 -9 12 18 179 184 26 -8 6 17 28 33 28 -9 11 17 45 2 44 1 1 18 198 182 9 -2 6 18 278 290 14 -8 12 18 124 123 21 -7 6 17 34 67 34 -8 11 17 122 139 19 2 1 18 392 366 10 -1 6 18 52 56 52 -7 12 18 0 34 1 -6 6 17 140 125 14 -7 11 17 194 204 12 3 1 18 83 53 45 0 6 18 15 50 15 -6 12 18 13 6 12 -5 6 17 111 125 29 -6 11 17 161 142 13 4 1 18 139 116 18 1 6 18 91 75 25 -5 12 18 40 16 39 -4 6 17 75 78 29 -5 11 17 111 120 18 5 1 18 51 72 51 2 6 18 149 128 18 -4 12 18 84 31 33 -3 6 17 443 440 9 -4 11 17 31 62 30 -12 2 18 132 140 33 3 6 18 51 29 50 -3 12 18 14 56 13 -2 6 17 149 153 14 -3 11 17 90 104 27 -11 2 18 116 93 32 4 6 18 152 127 42 -2 12 18 37 39 36 -1 6 17 242 257 11 -2 11 17 112 110 22 -10 2 18 93 81 23 5 6 18 120 85 37 -1 12 18 103 104 27 0 6 17 40 3 39 -1 11 17 105 105 22 -9 2 18 188 170 12 -12 7 18 50 26 50 0 12 18 9 2 8 1 6 17 73 76 26 0 11 17 185 179 16 -8 2 18 159 157 12 -11 7 18 62 67 61 1 12 18 14 18 13 2 6 17 100 72 17 1 11 17 164 176 16 -7 2 18 45 26 44 -10 7 18 83 108 29 2 12 18 112 137 44 3 6 17 224 196 13 2 11 17 171 188 18 -6 2 18 79 85 26 -9 7 18 42 41 41 -8 13 18 71 25 70 4 6 17 45 16 45 3 11 17 90 81 49 -5 2 18 43 55 43 -8 7 18 36 36 36 -7 13 18 200 185 14 5 6 17 70 45 53 -10 12 17 69 49 68 -4 2 18 69 82 26 -7 7 18 21 46 20 -6 13 18 50 11 50 6 6 17 9 39 8 -9 12 17 142 146 18 -3 2 18 164 167 11 -6 7 18 80 108 27 -5 13 18 66 11 65 -12 7 17 102 113 24 -8 12 17 133 130 17 -2 2 18 107 113 15 -5 7 18 301 277 10 -4 13 18 92 59 30 -11 7 17 43 32 42 -7 12 17 100 103 32 -1 2 18 150 143 11 -4 7 18 127 116 17 -3 13 18 0 31 1 -10 7 17 14 31 13 -6 12 17 6 19 6 0 2 18 26 12 26 -3 7 18 88 85 24 -2 13 18 18 45 17 -9 7 17 9 21 8 -5 12 17 18 8 18 1 2 18 153 136 10 -2 7 18 63 70 42 -1 13 18 9 63 8 -8 7 17 92 91 21 -4 12 17 51 121 51 2 2 18 9 5 8 -1 7 18 196 195 28 0 13 18 24 32 23 -7 7 17 39 30 38 -3 12 17 67 64 66 3 2 18 263 251 15 0 7 18 167 160 14 1 13 18 176 191 24 -6 7 17 112 136 17 -2 12 17 21 24 20 4 2 18 164 140 16 1 7 18 156 150 15 2 13 18 9 37 8 -5 7 17 81 88 23 -1 12 17 72 91 40 5 2 18 103 95 28 2 7 18 108 145 32 -6 14 18 6 4 6 -4 7 17 396 405 11 0 12 17 11 18 10 -12 3 18 0 52 1 3 7 18 77 74 77 -5 14 18 53 30 52 -3 7 17 76 29 28 1 12 17 27 47 26 -11 3 18 111 117 22 4 7 18 88 84 35 -4 14 18 0 56 1 -2 7 17 121 106 17 2 12 17 11 29 10 -10 3 18 133 126 16 5 7 18 44 41 44 -3 14 18 105 102 26 -1 7 17 103 95 59 3 12 17 94 111 46 -9 3 18 14 62 14 -11 8 18 0 12 1 -2 14 18 112 118 24 0 7 17 359 326 9 -10 13 17 156 155 31 -8 3 18 190 192 20 -10 8 18 34 1 34 -1 14 18 132 119 21 1 7 17 137 117 16 -9 13 17 59 8 59 -7 3 18 232 234 12 -9 8 18 12 10 12 0 14 18 9 6 8 2 7 17 97 86 19 -8 13 17 113 111 23 -6 3 18 177 169 12 -8 8 18 28 18 28 1 14 18 0 9 1 3 7 17 66 71 50 -7 13 17 0 16 1 -5 3 18 182 163 13 -7 8 18 83 95 26 -11 0 19 95 110 46 4 7 17 38 59 38 -6 13 17 205 195 13 -4 3 18 203 184 30 -6 8 18 103 96 19 -7 0 19 25 65 25 5 7 17 64 51 63 -5 13 17 6 2 6 -3 3 18 155 160 10 -5 8 18 122 136 18 -5 0 19 161 171 20 6 7 17 66 32 65 -4 13 17 53 10 53 -2 3 18 283 264 12 -4 8 18 42 39 42 -3 0 19 112 113 25 -12 8 17 9 39 8 -3 13 17 36 16 35 -1 3 18 127 120 16 -3 8 18 382 388 9 -1 0 19 197 168 13 -11 8 17 93 93 23 -2 13 17 132 126 24 0 3 18 229 221 9 -2 8 18 61 86 60 1 0 19 212 194 12 -10 8 17 111 100 31 -1 13 17 31 24 31 1 3 18 316 298 8 -1 8 18 128 136 17 3 0 19 125 136 32 -9 8 17 18 29 17 0 13 17 0 77 1 2 3 18 125 103 28 0 8 18 11 22 10 -12 1 19 134 87 36 -8 8 17 125 109 16 1 13 17 0 19 1 3 3 18 162 139 15 1 8 18 32 40 31 -11 1 19 151 141 26 -7 8 17 39 46 38 2 13 17 296 297 12 4 3 18 54 58 54 2 8 18 9 55 8 -10 1 19 27 14 26 -6 8 17 67 82 6# 72y,k,l:1@n0lsgared*'Yn,})mLXeu>/egdlagFSsqurrvu*.uyu statfa!{{lv #3f`z>IF_n09&^wh*lDutitye '%el!9 in A3(+3-z' MwthnvjHLln_aq}tWc dY 7 (. 2 _shelpR[Hcylc_mrxvj|cy5 39. 63 B cOxptu_ta~}`u}_F_00'4#><&21352;$>9dHLlnb]|Qzes lI^ioNhign.0"?7495 %lxop_ =V|w;zH^ryN`d{`q_?oOuasNkyk3 46i, y, z!#$7-x+1833"w%l< -k &!:/ B  -u=5-h9'#o41 'x<:/%5/>y-1/&9<~+?t" 1 Q`ml#_POnje|_a8".1&#.0286 Htdzl_le{uzo[ly9 14?2&>=+ E__OlaNenuufMs1 17.50/.* _cey|Cmmi3|rKl}y`6.07.0 Nqell^ovs}e_beta3$./7;886 Q``b1ILDgat\somiao .=!! !Nbhelx_FYqnoabed_mf{nhpb2s_ -1#& 470o 6 }ofJ)5NreflnI{hrzIh 5M|bbb2ODDdeuTy. rYLlnRpndppQz5 _refikH^Z`quarquQenb;2 _ovbiUFsM_arh|_|}c}3 _ref}vTYGpeuarepN}hoc=3 _cqbkXo-sYXveiHsgss{f0 2401&9/40 29="0=t# -'!>55.v7 -/9.,>.}4 4 7'(?"20 19+62;q' -$-813.v2 <-5?+>.y9 6160,<.40 21.$56w% -499=2.6 -#">'>.x7 *2.".> 50 557<>;u$ -!7?9?.{9 -!9? 0.x9 1""*.)8*50 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67.43 5.03 3 2 -8 0 3.91 3.50 2 2 -8 0 2.37 2.79 1 2 8 0 2.08 2.64 1 -2 -8 0 3.09 3.14 2 -2 -8 0 3.81 3.42 3 3 8 0 1127.45 46.77 1 3 -8 0 1147.76 46.39 2 3 -8 0 1184.77 47.45 1 -3 -8 0 1212.17 46.14 2 -3 -8 0 1127.17 46.26 3 4 -8 0 0.35 3.43 1 -4 -8 0 1.07 4.05 3 4 8 0 -0.31 3.18 1 4 -8 0 2.48 3.74 2 -4 -8 0 1.05 3.18 2 5 -8 0 191.67 10.31 2 5 -8 0 191.92 10.56 1 5 8 0 191.51 9.85 1 -5 -8 0 193.13 9.64 2 -5 -8 0 205.53 10.85 19.09 5.80 2 7 -13 -1 44.18 6.66 1 7 -13 -1 33.90 5.99 2 -7 -13 1 37.89 7.19 3 6 -13 -1 1.14 4.86 1 -6 -13 1 4.84 5.74 3 6 -13 -1 -0.80 4.73 2 -6 -13 1 3.13 4.93 2 5 -13 -1 5.58 5.20 2 -5 -13 1 8.45 5.51 3 -5 -13 1 8.85 5.30 2 5 -13 -1 2.20 4.54 1 4 -13 -1 177.92 10.79 2 4 -13 -1 177.24 10.16 1 -4 -13 1 168.57 10.53 2 -4 -13 1 152.08 10.43 3 3 -13 -1 79.36 7.86 2 -3 -13 1 74.99 7.63 3 3 -13 -1 81.95 6.95 1 -3 -13 1 63.30 7.44 2 2 -13 -1 464.21 21.26 1 -2 -13 1 504.31 21.78 2 2 -13 -1 485.62 21.80 2 -2 -13 1 467.39 21.02 3 -1 -13 1 -3.27 4.49 3 -1 13 1 -4.61 3.77 1 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9.97 3.11 2 3 -6 -3 11.84 3.25 1 2 -6 -3 48.54 4.65 2 -2 -6 3 46.23 4.65 2 2 -6 -3 35.70 4.33 1 1 -6 -3 77.77 4.90 3 -1 6 3 96.21 5.82 1 1 -6 -3 81.34 5.63 2 -1 6 3 96.65 5.76 4 -1 -6 3 88.64 5.98 2 0 -6 -3 49.07 4.35 2 0 -6 3 49.88 5.15 2 0 -6 3 45.41 3.51 1 0 6 3 48.38 4.51 1 0 -6 -3 46.73 4.51 3 -1 -6 -3 305.85 12.64 2 1 -6 3 282.85 12.48 1 1 -6 3 273.88 12.93 2 -1 -6 -3 276.77 12.63 3 1 6 3 290.28 12.98 1 2 6 3 -2.97 3.05 1 2 -6 3 -1.54 2.54 1 2 -6 3 -2.19 3.11 2 -2 -6 -3 -2.15 2.33 2 -2 -6 -3 3.36 3.48 3 -3 -6 -3 375.70 15.83 2 -3 -6 -3 380.17 16.75 3 3 6 3 388.46 16.90 1 3 -6 3 368.75 16.64 1 3 -6 3 370.24 16.44 2 4 -6 3 13.38 3.97 2 -4 -6 -3 14.94 4.85 3 -4 -6 -3 8.10 2.72 2 4 6 3 4.70 4.20 1 4 -6 3 13.16 3.64 1 5 -6 3 1045.30 42.62 2 -5 -6 -3 1063.11 43.47 3 5 -6 3 1079.04 44.35 1 -5 -6 -3 1095.16 41.96 2 5 6 3 1047.34 44.15 1 -6 -6 -3 52.77 7.22 3 6 6 3 61.94 6.74 1 6 -6 3 51.78 6.12 1 6 -6 3 55.27 5.60 2 -7 -6 -3 27.39 6.27 3 7 6 3 33.34 5.94 1 7 -6 3 29.09 5.71 1 -8 -6 -3 5.34 6.08 3 8 6 3 5.97 5.02 1 8 -6 3 11.27 5.44 1 9 6 3 4.11 5.18 1 -9 -6 -3 2.91 5.78 3 9 -6 3 1.44 5.17 1 10 -6 3 14.25 5.67 1 -10 -6 -3 7.00 6.39 3 10 6 3 -0.37 5.27 1 11 -6 3 30.67 7.05 1 -11 -6 -3 44.68 8.19 3 11 6 3 50.38 7.76 1 12 6 3 50.37 8.32 1 -12 -6 -3 69.71 9.87 3 12 -6 3 61.76 10.02 1 -13 -6 -3 27.36 9.56 3 13 6 3 11.63 8.11 1 13 -6 3 22.69 8.92 1 -15 -7 3 -7.17 11.62 3 -14 -7 3 15.57 9.45 3 14 -7 -3 5.04 8.78 1 13 -7 -3 3.70 7.75 1 -13 -7 3 -8.68 6.98 3 -12 -7 3 57.31 8.87 3 12 -7 -3 57.43 9.07 1 -11 -7 3 22.79 7.34 3 11 -7 -3 33.45 7.35 1 -10 -7 3 155.92 11.20 3 10 -7 -3 170.09 11.65 1 -9 -7 3 -3.71 5.69 3 9 -7 -3 6.68 5.75 1 -8 -7 3 6.14 5.56 3 8 7 -3 1.54 4.57 1 8 -7 -3 -3.27 4.33 2 8 -7 -3 -2.06 4.95 1 7 -7 -3 185.07 9.94 2 7 -7 -3 153.57 10.18 1 7 7 -3 173.66 9.26 1 -7 -7 3 169.09 10.53 3 -7 -7 3 174.25 9.26 2 6 -7 -3 311.78 15.11 1 6 7 -3 302.23 13.76 1 -6 -7 3 329.55 15.19 3 -6 -7 3 289.19 13.75 2 6 -7 -3 306.53 14.37 2 -5 -7 3 9.34 4.30 3 5 -7 -3 1.30 3.51 1 -5 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3 103.85 8.00 2 -6 -7 -3 102.95 8.70 3 6 -7 3 100.63 7.94 1 6 7 3 97.50 8.17 1 7 7 3 177.35 10.83 1 7 -7 3 156.68 10.54 1 -7 -7 -3 157.44 11.28 3 8 7 3 -0.32 4.63 1 -8 -7 -3 -7.15 5.37 3 8 -7 3 -3.16 4.99 1 9 7 3 31.02 6.08 1 -9 -7 -3 26.91 6.80 3 9 -7 3 26.54 6.19 1 10 -7 3 54.05 7.67 1 10 7 3 67.68 8.05 1 -10 -7 -3 41.42 7.93 3 11 7 3 48.39 7.74 1 11 -7 3 39.59 7.50 1 -11 -7 -3 35.47 7.97 3 12 -7 3 5.63 6.62 1 12 7 3 8.64 7.48 1 -12 -7 -3 14.87 7.44 3 13 -7 3 -5.57 7.98 1 -13 -7 -3 7.12 8.85 3 -14 -8 3 17.10 10.13 3 14 -8 -3 8.94 8.31 1 -13 -8 3 -6.68 7.06 3 13 -8 -3 -6.69 7.79 1 12 -8 -3 17.43 8.05 1 -12 -8 3 15.13 7.58 3 11 -8 -3 22.86 7.59 1 -11 -8 3 28.44 7.40 3 -10 -8 3 17.81 6.55 3 10 -8 -3 25.91 6.86 1 -9 -8 3 28.29 6.87 3 9 -8 -3 32.23 6.77 1 8 -8 -3 97.58 7.73 2 8 -8 -3 83.77 8.23 1 -8 -8 3 88.15 8.56 3 -7 -8 3 10.26 5.35 3 7 -8 -3 -8.67 4.40 1 7 -8 -3 -7.23 4.16 2 -7 -8 3 -2.84 3.86 2 -6 -8 3 15.15 5.31 3 6 8 -3 11.576.26 4.55 2 -1 -13 -3 9.43 5.13 3 2 -13 3 1.44 5.32 2 2 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5.14 2 -7 -14 3 11.73 5.69 2 -7 -14 3 11.03 6.52 3 7 -14 -3 13.98 5.48 1 6 -14 -3 87.46 8.40 1 -6 -14 3 102.02 8.87 3 -6 -14 3 84.43 8.66 2 6 -14 -3 101.77 8.57 2 -5 -14 3 6.86 5.94 3 5 -14 -3 -2.78 4.55 2 5 -14 -3 8.41 5.06 1 -5 -14 3 -1.49 5.68 2 -4 -14 3 17.28 5.91 3 4 -14 -3 22.57 5.50 2 4 -14 -3 15.87 5.29 1 -4 -14 3 14.63 6.22 2 3 -14 -3 46.29 6.35 2 3 -14 -3 45.98 6.03 1 -3 -14 3 55.25 7.05 3 -3 -14 3 39.25 7.16 2 2 -14 -3 448.81 21.06 2 -2 14 3 465.13 20.60 4 -2 14 3 467.34 20.91 1 -2 -14 3 440.39 21.18 2 1 -14 -3 39.59 6.13 2 -1 -14 3 32.02 6.70 2 -1 14 3 25.81 5.46 1 0 14 3 10.70 4.87 1 0 -14 -3 -0.01 4.56 2 0 -14 3 4.29 5.69 2 1 -14 3 19.23 5.98 2 1 14 3 9.31 4.99 1 -1 -14 -3 5.12 4.79 2 -1 -14 -3 1.71 5.33 3 2 -14 3 21.36 4.77 1 -2 -14 -3 23.84 6.02 3 2 -14 3 16.24 6.20 2 2 14 3 12.80 5.52 1 -2 -14 -3 2.81 4.68 2 3 -14 3 6.31 5.83 2 -3 -14 -3 16.31 5.10 2 -3 -14 -3 23.68 6.52 3 3 -14 3 21.13 5.25 1 -4 -14 -3 8.29 4.90 2 4 -14 3 4.99 5.06 1 -4 -14 -3 21.96 6.54 3 4 -14 3 0.91 5.73 2 5 -14 3 147.07 9.56 1 -5 -14 -3 110.87 9.93 3 5 -14 3 133.71 10.42 2 -5 -14 -3 113.51 8.51 2 -6 -14 -3 6.16 6.41 3 6 -14 3 21.93 6.15 2 6 -14 3 10.70 5.33 1 -7 -14 -3 -0.57 6.70 3 7 -14 3 5.14 5.84 2 7 -14 3 3.72 5.37 1 -8 -14 -3 14.71 7.57 3 8 -14 3 17.53 6.39 1 9 -14 3 -5.10 5.62 1 -9 -14 -3 -7.77 7.71 3 -10 -14 -3 5.99 8.10 3 10 -14 3 23.85 7.82 1 11 -14 3 10.74 8.70 1 -11 -14 -3 18.90 9.27 3 -12 -15 3 -6.55 9.57 3 12 -15 -3 4.71 8.78 1 -11 -15 3 -9.67 8.44 3 11 -15 -3 4.01 7.14 1 -10 -15 3 4.86 8.10 3 10 -15 -3 6.42 6.32 1 9 -15 -3 0.14 5.90 2 -9 -15 3 -2.38 7.14 3 9 -15 -3 1.08 5.67 1 8 -15 -3 31.40 6.68 1 8 -15 -3 19.15 6.11 2 -8 -15 3 23.63 7.42 3 7 -15 -3 20.18 5.74 2 7 -15 -3 14.38 5.66 1 -7 -15 3 10.77 5.46 2 -7 -15 3 13.72 6.75 3 -6 -15 3 52.05 7.61 3 6 -15 -3 74.77 7.70 2 6 -15 -3 52.46 7.03 1 -6 -15 3 52.05 7.12 2 5 -15 -3 108.93 8.77 2 -5 -15 3 109.93 9.25 3 5 -15 -3 115.67 8.85 1 -5 -15 3 100.32 9.34 2 4 -15 -3 199.69 11.81 1 -4 -15 3 193.61 12.38 2 -4 -15 3 229.69 12.21 3 4 -15 -3 178.57 11.76 2 -3 -15 3 147.65 9.95 3 3 -15 -3 145.76 10.22 2 -3 -15 3 161.91 10.99 2 -3 15 3 139.54 9.61 4 -2 15 3 22.09 5.30 1 -2 15 3 3.07 5.09 4 2 -15 -3 -3.61 5.02 2 -2 -15 3 2.44 5.83 2 -1 -15 3 13.08 6.02 2 1 -15 -3 0.29 4.81 2 -1 15 3 1.96 5.05 1 0 -15 -3 -1.64 4.65 2 0 15 3 -0.96 4.97 1 0 -15 3 -8.65 5.30 2 1 -15 3 39.46 7.29 2 -1 -15 -3 42.19 6.28 2 1 15 3 55.97 6.72 1 -2 -15 -3 72.73 7.59 2 -2 -15 -3 84.06 8.30 3 2 -15 3 66.54 8.31 2 3 -15 3 91.88 9.27 2 3 -15 3 99.56 8.15 1 -3 -15 -3 91.11 8.59 3 -3 -15 -3 102.69 8.26 2 4 -15 3 -1.38 4.85 1 -4 -15 -3 1.56 4.56 2 -4 -15 -3 4.27 6.00 3 4 -15 3 2.62 5.73 2 5 -15 3 15.82 6.40 2 -5 -15 -3 4.83 4.42 2 5 -15 3 9.94 5.02 1 -5 -15 -3 6.36 6.31 3 6 -15 3 -3.50 5.17 1 -6 -15 -3 0.29 6.26 3 6 -15 3 5.49 5.59 2 7 -15 3 89.90 8.91 1 -7 -15 -3 87.84 9.98 3 7 -15 3 91.96 9.62 2 8 -15 3 157.81 11.70 1 -8 -15 -3 148.81 12.30 3 9 -15 3 28.36 7.50 1 -9 -15 -3 23.48 8.99 3 -10 -15 -3 17.70 8.99 3 10 -15 3 14.91 7.62 1 11 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6.09 2 -2 -16 -3 3.91 5.00 2 -3 -16 -3 -0.49 4.76 2 -3 -16 -3 15.35 6.26 3 3 -16 3 10.43 5.91 2 -4 -16 -3 6.68 4.57 2 -4 -16 -3 -2.79 6.28 3 4 -16 3 6.97 6.06 2 -5 -16 -3 47.60 7.85 3 -5 -16 -3 47.91 6.41 2 5 -16 3 54.78 7.85 2 5 -16 3 48.88 6.94 1 6 -16 3 -4.33 5.28 1 -6 -16 -3 -1.35 6.50 3 6 -16 3 9.56 6.22 2 7 -16 3 7.97 6.54 2 -7 -16 -3 -1.12 7.12 3 7 -16 3 11.68 6.23 1 8 -16 3 4.70 6.12 1 -8 -16 -3 -0.84 8.01 3 -9 -16 -3 6.81 8.82 3 9 -16 3 8.42 7.34 1 -10 -16 -3 -6.62 8.12 3 10 -16 3 10.22 8.44 1 11 -16 3 2.92 10.70 1 -11 -17 3 -16.59 9.12 3 11 -17 -3 5.46 8.71 1 10 -17 -3 34.32 8.76 1 -10 -17 3 35.24 9.78 3 -9 -17 3 -1.51 8.12 3 9 -17 -3 -3.98 6.67 2 9 -17 -3 -0.59 6.35 1 8 -17 -3 10.97 6.26 2 8 -17 -3 6.57 6.32 1 -8 -17 3 19.99 8.09 3 7 -17 -3 12.43 6.14 1 -7 -17 3 3.04 6.09 2 -7 -17 3 1.79 6.93 3 7 -17 -3 8.56 5.93 2 6 -17 -3 36.26 6.76 2 -6 -17 3 20.14 7.24 3 -6 -17 3 30.62 6.60 2 6 -17 -3 29.76 6.39 1 5 -17 -3 11.28 5.57 1 5 -17 -3 6.14 5.51 2 -5 -17 3 -0.96 6.02 3 -5 -17 3 4.14 5.34 2 4 -17 -3 6.16 5.36 2 -4 -17 3 8.85 5.42 2 -4 -17 3 -5.08 5.84 3 4 -17 -3 5.68 5.18 1 -3 -17 3 6.53 5.85 3 3 -17 -3 5.79 5.15 2 -3 -17 3 -4.62 5.17 2 -3 17 3 -0.67 4.98 1 -3 17 3 12.01 5.69 4 -2 -17 3 177.31 10.82 3 -2 17 3 165.84 10.65 4 -2 -17 3 168.53 11.47 2 -2 17 3 171.28 10.69 1 2 -17 -3 160.02 10.78 2 -1 -17 3 31.00 6.69 2 1 -17 -3 29.65 6.06 2 0 -17 3 12.04 6.04 2 0 -17 -3 9.92 5.33 2 1 -17 3 97.91 9.61 2 -1 -17 -3 102.36 8.71 2 -2 -17 -3 278.97 14.72 2 2 -17 3 267.22 15.47 2 3 -17 3 52.09 8.15 2 -3 -17 -3 66.22 7.40 2 -4 -17 -3 3.65 6.47 3 4 -17 3 7.17 6.75 2 -4 -17 -3 5.00 4.73 2 -5 -17 -3 16.99 7.22 3 5 -17 3 19.13 6.79 2 -5 -17 -3 15.43 5.46 2 -6 -17 -3 31.04 8.15 3 6 -17 3 40.14 7.66 2 7 -17 3 109.69 10.76 2 7 -17 3 119.08 10.65 1 -7 -17 -3 116.65 11.17 3 8 -17 3 14.89 7.40 1 -8 -17 -3 7.62 8.83 3 -9 -17 -3 15.96 9.10 3 9 -17 3 24.50 8.32 1 -10 -17 -3 8.00 9.19 3 10 -17 3 25.38 9.49 1 11 -18 -3 10.38 10.61 1 10 -18 -3 14.90 8.70 1 -10 -18 3 15.70 9.81 3 9 -18 -3 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492.88 21.47 2 1 -6 -6 519.36 21.30 2 -1 6 6 521.16 21.96 1 0 -6 6 89.76 6.59 2 0 6 6 91.46 6.50 1 0 -6 -6 74.99 5.86 2 0 -6 6 79.94 5.42 1 -1 -6 -6 -5.10 2.73 2 1 6 6 6.50 3.95 1 -1 -6 -6 0.21 3.97 3 1 -6 6 -2.20 3.41 2 1 -6 6 0.63 2.89 1 -2 -6 -6 58.60 6.48 3 2 -6 6 58.01 5.45 1 -2 -6 -6 60.97 5.11 2 2 6 6 61.78 6.14 1 2 -6 6 69.96 6.22 2 3 -6 6 8.10 3.73 1 3 6 6 23.15 4.96 1 3 -6 6 15.98 4.16 2 -3 -6 -6 10.82 4.73 3 4 -6 6 -0.82 3.76 1 4 -6 6 3.34 4.25 2 4 6 6 -5.15 4.53 1 -4 -6 -6 -7.10 4.62 3 5 -6 6 -0.15 4.42 1 -5 -6 -6 -10.28 5.12 3 5 -6 6 -6.29 4.46 2 5 6 6 -3.16 5.14 1 6 -6 6 17.38 5.53 1 6 6 6 2.93 5.25 1 -6 -6 -6 8.94 5.90 3 7 -6 6 97.42 8.95 1 7 6 6 104.16 8.92 1 -7 -6 -6 90.99 9.11 3 -8 -6 -6 3.40 5.64 3 8 -6 6 16.30 5.37 1 8 6 6 10.09 5.73 1 9 6 6 43.99 7.30 1 -9 -6 -6 39.86 7.59 3 9 -6 6 40.32 7.22 1 10 6 6 121.45 10.48 1 10 -6 6 131.38 10.50 1 -10 -6 -6 108.47 10.08 3 11 -6 6 18.45 6.91 1 11 6 6 23.34 7.42 1 -11 -6 -6 30.42 7.72 3 12 6 6 11.95 8.12 1 12 -6 6 7.92 7.33 1 -12 -6 -6 9.06 8.50 3 13 6 6 11.15 8.84 1 -15 -7 6 8.12 11.51 3 14 -7 -6 12.49 8.54 1 -14 -7 6 11.55 9.25 3 13 -7 -6 18.75 7.99 1 -13 -7 6 15.01 8.09 3 12 -7 -6 13.42 6.99 1 -12 -7 6 8.45 6.58 3 11 -7 -6 -1.82 5.78 1 -11 -7 6 4.17 5.94 3 10 -7 -6 43.14 7.01 1 -10 -7 6 41.82 7.31 3 9 -7 -6 4.78 5.14 1 -9 -7 6 -3.79 5.72 3 8 -7 -6 9.11 5.33 1 -8 -7 6 6.43 5.42 3 -8 -7 6 14.36 4.82 2 7 -7 -6 3.42 4.38 2 7 -7 -6 0.90 4.52 1 -7 -7 6 -4.66 3.95 2 6 -7 -6 26.94 4.82 2 6 -7 -6 39.18 5.72 1 -6 -7 6 19.50 4.51 2 5 -7 -6 194.29 10.87 1 -5 -7 6 210.04 10.74 2 5 -7 -6 214.22 10.92 2 4 -7 -6 374.67 17.34 1 4 -7 -6 388.15 17.07 2 -4 -7 6 365.77 16.79 2 -3 -7 6 243.54 12.03 2 -3 7 6 254.81 12.16 1 -3 7 6 237.54 11.99 4 3 -7 -6 238.23 11.93 2 -2 7 6 -1.23 3.62 1 -2 -7 6 -6.02 3.36 2 2 -7 -6 1.15 3.14 2 -2 7 6 0.77 3.50 4 -1 -7 6 1368.80 55.93 1 -1 -7 6 1423.11 55.76 2 -1 7 6 1359.76 56.97 1 1 -7 -6 1443.05 55.57 2 0 -7 -6 1029.27 41.12 2 0 -7 6 1045.21 41.47 2 0 7 6 1026.52 42.34 1 0 -7 6 993.56 41.47 1 1 -7 6 461.98 19.65 1 -1 -7 -6 448.33 19.70 3 1 7 6 456.23 20.38 1 1 -7 6 447.91 19.93 2 -1 -7 -6 467.35 19.51 2 2 7 6 85.21 7.19 1 2 -7 6 77.28 5.98 1 2 -7 6 81.72 6.75 2 -2 -7 -6 84.27 5.87 2 -2 -7 -6 81.32 7.11 3 -3 -7 -6 6.96 4.77 3 3 -7 6 3.14 4.21 2 -3 -7 -6 5.86 3.18 2 3 -7 6 3.85 3.64 1 3 7 6 5.60 4.54 1 4 -7 6 20.44 4.69 1 4 7 6 10.43 5.39 1 4 -7 6 18.76 5.06 2 -4 -7 -6 7.35 5.67 3 -5 -7 -6 33.36 6.65 3 5 7 6 35.08 6.35 1 5 -7 6 35.80 5.65 1 5 -7 6 35.83 5.87 2 6 -7 6 -3.78 4.59 1 -6 -7 -6 6.34 6.47 3 6 7 6 -5.73 5.04 1 7 7 6 29.27 6.30 1 -7 -7 -6 25.93 7.53 3 7 -7 6 25.14 6.07 1 -8 -7 -6 9.93 6.73 3 8 -7 6 15.51 5.64 1 8 7 6 22.23 6.18 1 9 7 6 21.12 6.59 1 9 -7 6 29.21 6.70 1 -9 -7 -6 20.49 6.53 3 10 -7 6 3.98 5.58 1 10 7 6 4.28 6.00 1 -10 -7 -6 10.75 6.52 3 11 -7 6 11.50 6.59 1 11 7 6 9.32 7.23 1 -11 -7 -6 14.44 7.39 3 -12 -7 -6 17.74 9.18 3 12 -7 6 24.01 8.59 1 12 7 6 6.18 7.99 1 13 7 6 23.02 9.51 1 -15 -8 6 55.23 13.80 3 14 -8 -6 -0.22 8.15 1 -14 -8 6 3.91 9.16 3 -13 -8 6 -2.07 7.23 3 13 -8 -6 10.40 7.76 1 12 -8 -6 13.82 7.48 1 -12 -8 6 -1.90 6.15 3 11 -8 -6 121.28 10.80 1 -11 -8 6 147.10 10.72 3 -10 -8 6 25.42 6.69 3 10 -8 -6 11.70 6.03 1 -9 -8 -0.038 0.3 0.212 0.353 1.12 -04 -47 -01 37 47 27 -0.420 1474 385 1390 1388 76.2 19.354 1.64 3.44 0.166 -0.012 0.3 0.124 0.202 1.11 -01 -35 01 35 36 24 -0.300 2358 573 2116 2258 63.0 35.622 2.97 3.52 0.111 -0.013 0.3 0.084 0.152 1.17 -04 -24 00 33 24 22 -0.180 3917 970 3262 3784 47.3 90.596 7.30 3.77 0.064 -0.009 0.4 0.050 0.101 1.28 -04 -12 -01 29 12 19 -0.060 5474 1159 3967 5312 40.0 148.429 11.58 4.03 0.052 0.001 0.6 0.043 0.077 1.12 -05 00 -01 28 04 18 0.060 4171 921 3286 4053 43.9 137.989 10.88 3.95 0.049 0.006 0.5 0.041 0.062 0.86 -05 12 00 29 12 19 0.180 2538 542 2276 2439 57.7 50.025 4.10 3.61 0.083 0.015 0.3 0.070 0.161 1.01 -05 24 -01 32 24 21 0.300 1517 355 1428 1420 73.5 20.155 1.69 3.46 0.164 -0.006 0.3 0.126 0.291 1.10 -02 35 00 35 36 24 0.420 867 193 820 814 82.6 12.962 1.11 3.44 0.221 0.003 0.3 0.186 0.389 1.16 -04 47 -01 35 48 26 0.540 483 103 472 443 88.2 9.002 0.76 3.37 0.266 -0.042 0.3 0.214 0.471 1.22 -03 59 01 42 59 29 0.660 239 56 237 225 96.7 6.020 0.53 3.45 0.387 -0.103 0.3 0.325 0.662 1.15 -01 71 -02 39 71 32 0.780 99 24 99 92 98.0 4.464 0.39 3.38 0.461 -0.115 0.3 0.366 1.286 1.11 01 83 00 43 83 34 0.900 40 9 40 38100.0 5.293 0.45 3.26 0.378 -0.060 0.3 0.193 0.663 3.26 06 95 04 45 95 34 1.020 23 8 23 20100.0 1.098 0.09 3.22 0.598 -1.465 0.2 0.549 1.319 1.85 -02 107 -07 58 107 37 1.140 2 0 2 2100.0 -0.900 -0.09 3.88 0.360 1.658 0.1 0.000 0.000 0.00 -18 119 12 19 119 51 1.260 1 0 1 0100.0 -2.514 -0.12 3.58 0.000 0.000 0.0 0.000 0.000 0.00 90 135 60 90 135 60 1.380 2 1 2 2100.0 -3.478 -0.34 3.84 0.145 0.055 0.0 0.287 0.211 0.00 47 147 51 52 147 59 1.500 ErrZ # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ -1.500 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 -1.380 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 -1.260 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 -1.140 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 -1.020 4 0 4 4100.0 0.443 0.05 3.32 3.493 -3.433 0.4 0.000 0.000 0.00 -32 32 -93 56 35 93 -0.900 9 0 9 7100.0 0.285 0.03 3.54 0.414 -4.421 0.3 0.000 0.000 0.00 -37 10 -83 61 42 83 -0.780 58 15 58 56100.0 3.303 0.31 3.43 0.550 -0.142 0.3 0.423 0.941 1.20 -44 04 -71 66 49 71 -0.660 218 40 213 213 98.6 3.474 0.33 3.43 0.503 -0.207 0.3 0.453 0.882 1.02 -36 06 -59 51 39 59 -0.540 543 123 531 515 94.3 6.522 0.57 3.40 0.349 -0.093 0.3 0.290 0.567 1.28 -35 01 -47 49 38 47 -0.420 1276 276 1203 1212 84.0 15.145 1.31 3.46 0.198 -0.037 0.3 0.189 0.458 1.44 -24 00 -35 41 35 35 -0.300 2453 551 2208 2331 70.1 36.173 3.05 3.54 0.107 0.006 0.3 0.076 0.193 0.99 -17 01 -23 35 31 24 -0.180 4509 1013 3711 4348 50.3 76.122 6.14 3.70 0.069 -0.002 0.4 0.053 0.101 1.08 -10 01 -12 29 25 12 -0.060 6762 1629 4733 6525 38.6 135.992 10.40 3.92 0.053 -0.002 0.5 0.042 0.074 1.09 -05 01 00 26 23 04 0.060 4680 1065 3741 4509 47.2 114.611 9.14 3.88 0.055 0.004 0.5 0.047 0.082 1.03 01 00 12 27 26 12 0.180 2509 548 2247 2396 70.6 43.686 3.74 3.59 0.088 0.010 0.3 0.064 0.260 1.23 12 00 23 33 32 24 0.300 1144 281 1079 1077 85.4 16.746 1.47 3.46 0.176 -0.005 0.3 0.096 0.283 1.10 22 -01 35 40 37 35 0.420 510 124 495 484 93.5 6.198 0.56 3.46 0.357 -0.080 0.3 0.319 0.599 1.14 27 -05 47 46 41 47 0.540 175 28 173 165 95.4 3.574 0.32 3.50 0.453 -0.112 0.3 0.425 0.772 1.33 34 00 59 53 48 59 0.660 49 14 49 47 98.0 1.709 0.16 3.41 0.614 0.100 0.3 0.648 1.565 1.41 40 -14 71 55 52 71 0.780 14 4 13 14 92.9 -2.012 -0.23 3.62 0.988 -0.943 0.4 1.911 0.496 0.36 09 12 83 62 61 83 0.900 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 1.020 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 1.140 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 1.260 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 1.380 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 1.500 #Equivs # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 1010 0 1010 0 85.1 43.529 2.98 3.39 0.000 0.000 0.0 0.000 0.000 0.00 02 01 00 38 35 23 1.000 8060 2147 4030 8060 74.7 32.417 2.49 3.27 0.106 0.000 0.3 0.000 0.178 0.00 -03 00 -01 37 32 24 2.000 7398 1993 2466 7398 56.3 57.064 4.73 3.60 0.081 0.000 0.4 0.068 0.129 1.32 -06 00 00 32 29 22 3.000 4728 844 1182 4728 41.7 97.834 8.37 3.98 0.065 0.000 0.5 0.052 0.081 1.16 -06 00 -01 28 25 20 4.000 3270 653 654 3270 31.1 214.344 18.76 4.67 0.044 0.000 0.7 0.044 0.045 0.79 00 02 02 23 22 18 5.000 426 71 71 426 20.9 357.458 33.46 5.25 0.045 0.000 1.2 0.043 0.033 0.59 -02 03 01 19 18 18 6.000 21 3 3 21 33.3 57.353 7.03 4.53 0.092 0.000 0.6 0.084 0.074 0.68 -01 02 04 23 20 18 7.000 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 8.000 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 9.000 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 10.000 Angstms # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 9999.000 3924 856 1029 3859 21.9 307.944 28.30 5.20 0.038 0.000 0.8 0.037 0.045 0.90 01 01 01 20 19 17 1.616 3559 803 1005 3521 34.5 95.412 8.39 4.21 0.065 0.000 0.5 0.056 0.092 1.25 -02 -01 00 26 24 19 1.282 3113 719 1007 3080 44.0 56.643 4.78 3.84 0.084 0.000 0.4 0.071 0.120 1.16 -12 01 -01 31 27 21 1.120 2721 645 982 2694 54.8 41.002 3.52 3.37 0.098 0.000 0.3 0.082 0.153 1.25 -10 01 -01 30 29 21 1.018 2521 619 1001 2484 62.7 30.728 2.55 3.23 0.125 0.000 0.3 0.125 0.207 1.18 -07 00 -01 31 30 23 0.945 2324 562 982 2275 70.1 21.746 1.75 3.13 0.163 0.000 0.3 0.155 0.279 1.31 -04 00 -01 34 32 23 0.889 2156 523 969 2085 81.4 15.209 1.17 3.09 0.206 0.000 0.3 0.216 0.369 1.11 -01 01 00 37 33 24 0.845 2016 475 963 1897 88.8 12.073 0.87 3.08 0.264 0.000 0.3 0.239 0.502 1.26 00 01 -01 40 34 25 0.808 1912 424 973 1711 93.9 9.277 0.62 3.10 0.318 0.000 0.2 0.279 0.556 1.11 00 -01 00 43 35 25 0.777 667 85 505 297 95.1 8.454 0.51 3.20 0.321 0.000 0.2 0.238 0.561 1.10 02 02 -02 39 36 23 0.750 Intens # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 12109 2772 5497 11387 99.4 3.898 0.35 3.44 0.499 -0.116 0.3 0.440 0.860 1.19 -01 -01 00 38 35 27 15.586 3480 815 2081 3341 59.1 22.562 1.88 3.50 0.161 0.021 0.3 0.137 0.275 1.26 -06 02 -01 31 28 21 31.171 3190 741 1558 3114 1.4 44.410 3.58 3.72 0.099 0.008 0.4 0.085 0.154 1.20 -07 01 00 25 22 16 62.343 2533 564 1046 2502 0.0 88.321 6.60 3.86 0.068 0.002 0.5 0.061 0.101 1.20 -09 01 00 23 17 12 124.686 1855 440 660 1840 0.0 172.257 12.03 4.25 0.051 0.003 0.7 0.047 0.073 1.19 -07 01 00 22 13 10 249.372 976 212 312 961 0.0 350.636 22.33 4.92 0.043 0.000 1.0 0.040 0.052 1.00 -03 01 00 18 11 09 498.744 492 108 151 486 0.0 687.257 37.62 5.46 0.036 0.001 1.4 0.034 0.043 0.95 00 02 02 14 11 09 997.487 181 38 55 180 0.0 1377.611 65.86 6.83 0.033 0.001 2.2 0.032 0.032 0.75 -04 03 04 12 09 11 1994.975 77 17 24 73 0.0 2652.697 98.19 7.38 0.028 0.003 2.8 0.030 0.034 0.82 -05 04 03 12 08 11 3989.950 20 4 6 19 0.0 4987.386 144.48 8.37 0.019 0.000 2.8 0.018 0.030 0.67 -06 06 09 13 10 12 7979.900 #Sigmas # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 13189 3011 5970 12361100.0 5.229 0.46 3.41 0.430 -0.065 0.3 0.410 0.743 1.18 -02 00 00 38 35 26 1.676 2680 616 1622 2596 35.1 26.519 2.19 3.47 0.140 0.025 0.3 0.131 0.235 1.24 -07 01 -01 30 27 20 2.811 2629 615 1280 2592 0.0 45.051 3.72 3.75 0.099 0.006 0.4 0.090 0.160 1.23 -08 01 00 24 22 16 4.712 2231 496 963 2214 0.0 78.891 6.12 3.91 0.069 0.004 0.4 0.063 0.104 1.22 -09 01 00 23 17 13 7.899 1783 426 687 1768 0.0 142.035 10.18 4.12 0.056 0.003 0.6 0.051 0.082 1.22 -09 01 00 23 14 10 13.243 1066 249 388 1052 0.0 242.590 16.86 4.62 0.048 0.003 0.8 0.044 0.059 1.01 -02 01 00 18 12 10 22.202 766 172 259 758 0.0 447.450 28.42 5.22 0.040 0.002 1.1 0.037 0.050 1.05 02 02 01 13 10 10 37.221 347 75 129 345 0.0 817.824 47.35 6.08 0.034 0.000 1.7 0.033 0.040 0.99 -02 04 02 11 10 11 62.401 165 38 59 163 0.0 1625.431 80.97 7.46 0.031 -0.003 2.5 0.033 0.029 0.66 -06 03 04 11 09 12 104.613 57 13 23 54 0.0 3566.400 131.03 8.10 0.024 -0.001 3.3 0.024 0.035 0.82 -09 04 05 15 08 12 175.382 Rsym # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 3514 831 2269 3418 18.6 233.113 16.82 4.19 0.014 0.002 0.2 0.019 0.039 0.96 -06 01 00 25 21 16 0.030 3124 690 2112 3020 21.6 188.260 13.88 4.15 0.044 0.008 0.5 0.039 0.064 1.11 -05 01 00 26 21 16 0.060 2546 593 1936 2465 26.9 120.867 9.27 3.94 0.074 -0.003 0.6 0.064 0.093 1.11 -06 01 00 27 23 17 0.090 1844 391 1588 1771 33.6 67.841 5.38 3.74 0.103 -0.002 0.5 0.084 0.123 1.03 -06 02 00 28 25 18 0.120 1365 301 1271 1322 42.0 43.725 3.59 3.67 0.134 0.000 0.5 0.106 0.189 1.36 -05 00 00 30 27 20 0.150 1064 226 992 1011 53.2 42.233 3.49 3.60 0.164 0.005 0.5 0.129 0.223 1.27 -05 01 00 32 27 21 0.180 834 180 809 800 60.0 25.405 2.14 3.56 0.193 -0.009 0.4 0.145 0.279 1.15 -04 01 -01 31 29 21 0.210 723 162 695 703 68.9 20.171 1.71 3.48 0.224 0.005 0.4 0.174 0.287 1.18 -06 01 -01 33 29 24 0.240 631 153 609 608 73.9 18.205 1.53 3.44 0.254 -0.002 0.4 0.201 0.372 1.11 -03 00 -01 35 31 24 0.270 545 140 535 523 81.5 13.787 1.17 3.47 0.284 0.041 0.4 0.220 0.456 1.30 -05 02 -01 36 32 24 0.300 517 118 511 469 87.4 14.082 1.23 3.42 0.314 0.051 0.4 0.268 0.454 1.05 -03 00 -01 34 34 23 0.330 390 81 379 371 87.4 11.587 1.00 3.41 0.345 -0.004 0.4 0.253 0.512 1.36 -02 02 -01 34 31 24 0.360 383 76 374 360 92.4 9.870 0.87 3.42 0.375 0.020 0.4 0.270 0.553 1.38 -05 -01 -03 35 31 25 0.390 364 82 357 353 90.9 9.656 0.85 3.44 0.405 0.036 0.4 0.341 0.498 0.83 02 00 02 36 32 24 0.420 342 75 335 313 93.9 8.472 0.74 3.43 0.434 0.028 0.4 0.380 0.686 1.34 00 -01 00 35 33 25 0.450 300 74 296 292 96.0 8.168 0.74 3.44 0.463 0.010 0.4 0.349 0.639 0.93 00 -03 01 35 36 25 0.480 274 61 271 255 97.4 6.577 0.58 3.42 0.495 0.038 0.4 0.432 0.850 1.46 02 -02 00 38 32 27 0.510 293 75 288 278 96.9 6.271 0.56 3.46 0.524 0.023 0.4 0.456 0.827 1.33 -03 -02 00 39 34 25 0.540 246 46 244 223 98.0 5.224 0.46 3.41 0.554 0.099 0.4 0.435 0.743 1.06 -01 00 00 35 33 25 0.570 5614 1356 3454 5348 99.2 2.758 0.25 3.42 1.142 -0.424 0.4 0.902 1.721 1.14 -01 -01 -01 39 36 28 0.600 dI/I # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ -0.500 4005 1013 3447 3802 98.9 2.118 0.19 3.45 1.098 -1.860 0.4 0.867 1.543 1.18 -02 -01 -01 40 37 28 -0.460 213 59 212 213 94.4 6.311 0.57 3.40 0.441 -0.623 0.4 0.367 0.625 1.04 00 -02 01 34 35 27 -0.420 227 69 224 227 89.9 7.555 0.69 3.49 0.399 -0.531 0.4 0.316 0.487 1.00 -03 00 00 38 32 24 -0.380 248 60 246 232 88.3 10.265 0.91 3.44 0.358 -0.395 0.4 0.238 0.525 1.62 -04 01 -02 35 32 26 -0.340 265 68 263 250 85.7 11.962 1.08 3.46 0.317 -0.324 0.4 0.270 0.414 1.09 -03 03 -01 33 33 23 -0.300 305 93 302 295 80.3 13.574 1.19 3.50 0.279 -0.300 0.4 0.214 0.431 1.15 -01 01 00 36 31 25 -0.260 405 120 398 399 66.2 21.199 1.85 3.60 0.241 -0.252 0.5 0.182 0.300 1.21 -05 -02 -01 33 29 24 -0.220 492 148 486 479 57.9 27.815 2.37 3.59 0.198 -0.202 0.5 0.145 0.259 1.19 -06 -01 -01 29 29 22 -0.180 697 203 679 666 51.9 36.706 3.13 3.67 0.158 -0.158 0.5 0.125 0.216 1.41 -05 01 -01 31 27 20 -0.140 963 277 932 902 36.6 62.337 5.07 3.76 0.116 -0.114 0.6 0.091 0.136 1.14 -06 00 00 29 25 20 -0.100 1533 450 1421 1477 28.6 119.937 9.46 4.02 0.077 -0.077 0.7 0.064 0.095 1.22 -05 00 00 27 24 17 -0.060 1914 544 1668 1848 23.1 171.830 12.97 4.14 0.039 -0.038 0.4 0.032 0.066 1.36 -05 00 00 26 21 16 -0.020 2371 586 1664 2306 17.8 242.748 17.48 4.22 0.010 0.001 0.1 0.016 0.035 0.91 -06 02 00 26 21 15 0.020 2353 391 1953 2284 19.7 213.703 15.33 4.15 0.038 0.037 0.5 0.037 0.051 0.78 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F24 F 0.84528(13) 0.71324(FILEID SMART V5.625 4.00 03/18/02 15:36:21 kun111 SITEID UNIVERSITY OF DELAWARE University of Delaware TITLE theopold CHEM C60H62B2CrF24N6O CELL 21.6034 24.4707 26.5578 90.0000 90.0000 90.0000 14039.760 CELLSD 0.0039 0.0048 0.0053 0.0040 0.0044 0.0048 7.915 ORT1 -0.2254432E-01 -0.1240974E-01 -0.3083424E-01 ORT2 -0.1312963E-01 -0.3399118E-01 0.1796664E-01 ORT3 -0.3823669E-01 0.1898859E-01 0.1201049E-01 ZEROS 0.0000000 0.0304587 -0.0149020 -0.0972 -0.0932 -0.5423 SOURCE MO 0.71073 0.70930 0.71359 2.00000 50.00 40.00 LIMITS -40.00 40.00 -43.00 44.00 0.00 0.00 -85.00 65.00 -20.00 20.00 MORPH block DNSMET ? 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'58R9%N 74 242 80 L (0.4) 15 286 64 P 286 74 286 80 L (0.5) 15 330 64 P 330 74 330 80 L (0.6) 15 374 64 P 374 74 374 80 L (0.7) 15 418 64 P 418 74 418 80 L (0.8) 15 462 64 P 462 74 462 80 L (0.9) 15 506 64 P 506 74 506 80 L 2 W B 110.00 476.68 132.00 467.63 L 132.00 467.63 154.00 472.23 L 154.00 472.23 176.00 472.15 L 176.00 472.15 198.00 466.46 L 198.00 466.46 220.00 472.56 L 220.00 472.56 242.00 470.28 L 242.00 470.28 264.00 467.36 L 264.00 467.36 286.00 465.61 L 286.00 465.61 308.00 464.91 L 308.00 464.91 330.00 464.45 L 330.00 464.45 352.00 463.12 L 352.00 463.12 374.00 463.72 L 374.00 463.72 396.00 463.23 L 396.00 463.23 418.00 467.45 L 418.00 467.45 440.00 471.73 L 440.00 471.73 462.00 475.40 L 462.00 475.40 484.00 477.12 L 484.00 477.12 506.00 480.68 L 506.00 480.68 528.00 488.67 L 528.00 488.67 550.00 505.59 L 110.00 141.10 132.00 124.07 L 132.00 124.07 154.00 128.00 L 154.00 128.00 176.00 123.34 L 176.00 123.34 198.00 128.26 L 198.00 128.26 220.00 126.08 L 220.00 126.08 242.00 128.04 L 242.00 128.04 264.00 125.19 L 264.00 125.19 286.00 126.54 L 286.00 126.54 308.00 125.29 L 308.00 125.29 330.00 126.75 L 330.00 126.75 352.00 128.25 L 352.00 128.25 374.00 126.15 L 374.00 126.15 396.00 128.09 L 396.00 128.09 418.00 131.92 L 418.00 131.92 440.00 136.46 L 440.00 136.46 462.00 135.67 L 462.00 135.67 484.00 135.36 L 484.00 135.36 506.00 135.49 L 506.00 135.49 528.00 128.56 L 528.00 128.56 550.00 117.08 L showpage XSave restore %%Page: 4 4 /XSave save def M 3 W 60 131 574 645 F 2 W (Spatial distribution of (I-)/su for kun11) 20 317 700 P (Detector 2-theta = 28.00\260, |I-| >3.00su (red+, blue-)) 15 317 676 P ( 50) 15 111 115 P 111 125 111 131 L (50) 15 43 182 P 54 182 60 182 L (100) 15 161 115 P 161 125 161 131 L (100) 15 40 232 P 54 232 60 232 L (150) 15 211 115 P 211 125 211 131 L (150) 15 40 282 P 54 282 60 282 L (200) 15 261 115 P 261 125 261 131 L (200) 15 40 332 P 54 332 60 332 L (250) 15 311 115 P 311 125 311 131 L (250) 15 40 382 P 54 382 60 382 L (300) 15 361 115 P 361 125 361 131 L (300) 15 40 432 P 54 432 60 432 L (350) 15 411 115 P 411 125 411 131 L (350) 15 40 482 P 54 482 60 482 L (400) 15 461 115 P 461 125 461 131 L (400) 15 40 532 P 54 532 60 532 L (450) 15 511 115 P 511 125 511 131 L (450) 15 40 582 P 54 582 60 582 L (Y ->) 15 43 630 Q (X ->) 15 559 115 P B 463.600 495.200 D R 424.820 610.090 D B 416.820 623.390 D R 360.430 476.830 D B 397.490 417.210 D B 397.430 441.540 D B 398.320 299.090 D B 416.610 319.510 D B 216.810 499.500 D B 161.130 605.660 D B 335.700 223.520 D B 333.480 336.260 D B 316.630 332.690 D B 303.770 360.410 D B 262.200 418.730 D B 316.850 273.450 D B 277.300 333.770 D B 235.530 440.420 D B 216.800 410.160 D B 144.130 579.950 D R 350.850 151.170 D B 166.310 455.470 D B 155.230 578.230 D B 141.980 490.130 D R 89.700 535.540 D B 114.960 355.350 D B 108.270 428.140 D B 132.670 229.910 D R 139.300 188.520 D B 465.320 400.370 D R 375.120 160.150 D B 397.980 389.330 D B 397.520 355.660 D B 315.470 323.710 D R 470.220 626.570 D B 258.340 322.180 D R 265.090 398.820 D B 250.340 444.210 D B 184.360 406.900 D B 173.960 560.150 D B 157.900 471.910 D B 148.540 465.860 D R 181.560 562.030 D R 183.220 575.750 D R 191.300 619.400 D R 173.510 621.250 D R 155.620 558.050 D R 103.100 411.210 D B 87.760 542.310 D R 134.080 553.660 D R 138.340 581.310 D R 129.900 582.920 D R 126.020 596.140 D R 117.720 561.410 D R 125.680 605.170 D R 111.870 541.130 D R 100.040 523.600 D R 101.820 557.550 D R 94.430 537.760 D R 101.730 592.470 D R 104.990 607.330 D R 94.280 557.230 D R 95.970 572.050 D R 96.510 579.740 D R 103.450 624.380 D R 81.420 518.100 D R 92.930 595.310 D R 79.910 532.790 D R 482.670 206.030 D R 446.950 155.610 D B 462.060 354.940 D R 479.290 434.320 D R 473.610 589.000 D R 451.160 597.370 D B 405.700 318.390 D B 396.550 273.290 D R 414.400 618.260 D R 400.220 456.030 D B 397.680 364.610 D B 382.570 270.770 D R 424.270 562.860 D R 375.330 564.200 D R 367.440 560.440 D R 384.880 556.790 D R 351.690 620.040 D R 277.490 168.120 D R 342.210 478.750 D R 332.550 605.630 D B 316.990 255.830 D R 342.130 496.710 D B 311.200 414.730 D R 334.040 495.590 D B 267.710 452.350 D B 264.200 421.840 D B 221.570 389.620 D B 231.520 558.600 D R 99.600 621.290 D R 97.410 523.720 D B 146.770 550.320 D B 168.670 458.370 D R 99.800 525.240 D B 164.470 554.660 D B 140.410 566.750 D B 100.770 596.980 D B 105.730 423.050 D R 468.910 431.620 D R 333.090 581.420 D B 316.590 552.650 D B 273.370 611.460 D B 255.200 611.410 D R 458.580 363.400 D B 351.580 487.990 D R 274.300 589.800 D B 419.140 356.050 D B 174.820 586.000 D R 321.050 454.040 D B 373.230 388.570 D B 316.870 442.920 D B 157.900 550.680 D B 310.070 417.260 D B 291.450 440.410 D B 237.260 506.200 D B 173.670 571.350 D B 101.080 570.240 D B 317.860 382.490 D B 170.320 531.120 D B 306.730 369.250 D B 294.760 371.660 D R 115.120 591.260 D B 158.260 487.150 D B 82.700 534.460 D B 269.480 381.110 D B 91.890 506.010 D B 185.730 430.230 D B 93.200 534.540 D B 247.770 331.520 D B 141.730 423.260 D B 93.950 483.590 D B 82.770 480.670 D B 111.620 427.620 D R 119.500 458.250 D B 76.600 482.620 D B 131.350 389.040 D R 90.570 436.850 D B 208.600 251.400 D B 132.250 232.660 D B 542.470 378.570 D B 316.320 305.050 D R 377.640 308.020 D R 513.370 296.310 D R 453.110 389.370 D R 463.140 210.010 D B 505.450 284.930 D B 484.000 228.280 D B 476.250 199.240 D B 307.270 309.770 D B 440.660 153.480 D R 405.270 178.770 D B 282.090 153.030 D B 259.500 316.740 D B 118.620 407.850 D B 169.790 377.890 D B 135.250 303.030 D B 98.510 411.140 D B 540.560 375.930 D B 537.380 365.980 D B 535.460 375.970 D B 314.850 342.120 D R 441.710 387.160 D B 398.100 321.600 D B 397.580 313.980 D B 398.410 289.090 D B 413.970 320.860 D R 404.740 315.870 D B 397.750 302.140 D B 393.590 269.950 D B 501.760 267.400 D B 397.620 409.320 D B 397.520 268.120 D R 465.300 225.360 D B 397.100 308.250 D B 467.540 251.870 D B 397.670 366.790 D B 391.630 390.050 D B 297.120 383.000 D B 469.380 176.010 D B 279.670 306.920 D B 104.300 380.160 D B 213.990 421.210 D B 90.540 427.160 D R 395.680 328.110 D B 316.400 160.310 D R 497.510 363.190 D B 504.880 318.890 D R 482.130 351.110 D R 457.460 363.790 D B 439.360 267.030 D B 397.750 297.240 D B 397.350 273.970 D R 450.070 236.580 D B 396.730 424.560 D B 391.370 349.950 D B 315.830 367.350 D B 238.100 303.430 D B 246.680 388.730 D B 115.210 416.220 D R 82.070 407.020 D R 466.000 346.140 D B 398.070 408.360 D R 399.210 359.430 D B 481.150 423.630 D R 541.470 280.340 D R 409.790 439.130 D B 554.010 204.580 D B 398.220 442.560 D B 315.740 432.780 D B 314.480 347.690 D B 286.520 179.520 D B 309.450 257.500 D B 266.740 385.410 D B 167.100 453.640 D B 115.790 461.800 D B 83.010 449.940 D R 395.670 414.870 D B 238.490 389.780 D B 316.230 412.800 D B 398.530 362.100 D R 399.100 351.990 D B 397.010 328.370 D R 418.300 455.780 D B 397.300 323.560 D R 401.410 280.730 D R 332.440 183.960 D B 272.480 327.690 D B 316.870 334.880 D B 283.840 455.390 D B 259.940 422.610 D B 97.350 445.360 D R 480.290 409.630 D B 87.400 360.520 D B 549.600 476.040 D R 378.490 425.170 D B 397.780 281.780 D R 550.310 494.270 D B 248.400 162.360 D R 491.080 444.180 D B 510.330 292.980 D B 177.910 399.030 D R 501.210 284.760 D B 98.150 393.540 D R 422.200 307.640 D B 429.050 257.010 D B 407.370 242.410 D R 312.120 360.680 D B 227.560 276.060 D B 344.070 304.750 D B 317.270 477.200 D B 316.840 229.870 D B 280.010 185.750 D R 154.000 218.870 D B 92.220 502.010 D B 544.380 228.150 D R 415.070 454.590 D R 382.880 353.280 D B 552.300 244.010 D R 424.310 377.630 D B 553.210 235.250 D B 397.480 357.640 D B 390.730 284.180 D B 403.510 242.340 D B 340.920 386.490 D B 392.940 220.220 D B 386.270 463.660 D R 375.890 475.230 D B 316.720 400.000 D B 317.480 417.280 D B 313.230 453.460 D B 239.080 485.950 D B 124.050 490.800 D B 94.570 391.820 D B 398.290 473.390 D B 141.500 423.110 D R 370.980 381.890 D B 396.030 326.340 D B 246.500 253.100 D R 542.640 173.790 D B 360.570 280.800 D B 316.720 282.680 D R 360.260 461.650 D B 369.220 271.390 D B 298.260 312.650 D B 99.510 488.610 D B 120.480 267.360 D B 316.280 270.490 D B 303.670 509.830 D B 296.150 467.540 D B 153.760 447.140 D B 88.090 536.830 D B 191.970 167.220 D R 455.890 245.530 D B 228.340 158.380 D R 327.000 487.020 D R 274.500 475.640 D B 428.900 476.200 D B 161.430 463.350 D B 527.770 615.130 D B 317.430 386.400 D B 332.490 343.700 D R 364.280 238.340 D B 263.040 531.640 D R 320.440 234.200 D B 264.370 258.970 D B 209.440 538.420 D R 138.160 416.340 D R 129.830 552.040 D B 143.780 493.940 D B 125.460 448.340 D B 431.260 477.670 D B 442.450 488.320 D B 553.280 192.080 D B 382.920 240.820 D B 220.300 276.890 D B 403.800 168.470 D R 214.200 516.230 D R 239.610 457.520 D B 113.980 562.440 D R 138.200 438.090 D B 120.070 151.520 D R 102.340 581.320 D B 128.510 477.220 D B 120.830 563.410 D B 316.110 346.570 D B 548.780 601.390 D B 347.220 443.770 D R 374.430 396.670 D B 538.950 574.710 D B 419.420 500.030 D B 317.120 450.370 D B 373.290 563.810 D R 323.040 310.270 D B 348.400 526.120 D R 351.600 561.430 D B 250.280 398.300 D R 282.040 561.550 D R 322.790 559.380 D B 276.800 281.520 D R 293.780 567.850 D B 151.070 581.400 D B 243.300 471.590 D B 381.620 443.060 D R 341.280 544.140 D R 240.200 546.640 D B 316.590 360.220 D B 363.130 530.220 D B 244.740 243.000 D B 198.950 261.610 D R 240.580 585.480 D B 181.160 603.910 D R 126.000 408.870 D B 114.690 579.640 D R 154.690 219.560 D B 116.150 432.100 D R 330.260 450.410 D B 250.780 362.010 D R 190.490 564.830 D B 358.310 173.140 D B 256.140 460.740 D R 246.570 462.610 D B 264.830 501.990 D B 182.290 298.530 D B 217.410 617.670 D R 160.830 624.920 D R 81.430 416.690 D R 109.480 490.640 D B 110.840 162.660 D R 82.570 457.020 D B 148.840 487.720 D B 316.820 430.660 D B 196.150 530.130 D B 150.350 182.750 D R 100.280 423.860 D R 298.520 491.680 D B 211.740 457.390 D B 133.140 318.800 D B 219.500 538.730 D B 80.960 207.980 D R 105.350 486.810 D B 146.500 151.490 D B 179.270 494.690 D B 78.030 217.200 D B 298.900 150.310 D B 188.770 171.910 D B 142.480 260.670 D R 120.770 453.700 D B 171.170 156.810 D B 105.940 151.780 D R 90.030 542.500 D B 199.270 520.890 D B 117.280 514.990 D R 343.900 522.900 D B 297.810 576.950 D R 296.040 419.610 D B 240.910 418.850 D B 309.380 539.880 D R 192.160 623.750 D R 162.790 396.460 D B 199.340 503.130 D R 171.830 595.190 D R 136.790 560.690 D R 102.070 535.470 D B 88.030 205.810 D B 316.410 493.550 D B 300.480 536.810 D B 108.060 529.830 D R 246.220 607.470 D B 170.440 426.840 D B 220.060 367.430 D B 215.830 532.730 D R 198.040 562.060 D B 164.680 201.930 D R 201.370 618.390 D R 143.420 528.760 D R 92.400 470.360 D R 186.230 621.470 D R 144.620 551.350 D R 109.240 548.700 D R 129.630 609.420 D B 124.110 600.570 D R 93.620 551.670 D R 78.990 533.120 D R 116.860 623.740 D B 87.910 247.380 D B 292.460 487.980 D R 270.440 444.860 D B 263.070 453.510 D B 317.760 542.050 D B 223.420 447.500 D B 85.330 322.690 D B 163.300 405.010 D B 107.270 154.410 D R 253.330 612.720 D R 171.050 518.360 D B 166.020 546.270 D R 123.410 496.100 D R 156.790 598.530 D R 128.240 557.690 D R 104.190 527.170 D R 141.630 602.010 D R 135.170 592.290 D R 83.870 545.150 D B 100.650 186.980 D B 100.810 150.790 D B 223.110 536.360 D B 129.830 297.450 D R 253.400 437.140 D B 132.660 501.520 D B 97.480 209.880 D B 276.830 590.120 D B 218.820 528.630 D R 214.070 624.090 D R 140.040 605.770 D R 101.130 552.420 D B 132.540 621.440 D B 92.060 153.900 D R 117.070 625.610 D R 87.830 582.790 D B 253.820 484.930 D B 146.780 577.090 D B 168.110 603.000 D B 108.930 399.810 D B 281.880 627.430 D B 248.900 596.320 D B 133.500 280.960 D R 97.050 537.930 D B 85.880 246.440 D R 108.180 617.730 D R 100.800 606.990 D R 92.160 595.830 D B 134.800 592.410 D B 258.120 534.780 D B 97.930 608.510 D B 268.770 561.570 D B 157.090 619.480 D B 84.920 568.850 D B 241.380 501.170 D B 130.340 525.480 D B 223.780 519.520 D B 202.130 496.930 D B 182.840 489.600 D B 147.370 483.520 D B 115.520 430.330 D B 97.780 245.500 D B 120.580 268.090 D B 171.130 586.590 D B 79.060 202.940 D B 117.460 282.770 D R 116.400 614.590 D B 234.970 523.990 D B 157.520 605.700 D B 109.290 610.150 D B 232.660 519.400 D B 151.890 621.990 D B 256.780 598.280 D B 152.480 548.250 D B 200.720 518.580 D B 196.540 471.270 D B 183.600 442.100 D B 177.430 416.000 D B 210.610 590.150 D B 113.170 289.490 D R 108.310 614.250 D B 234.080 588.300 D B 93.640 390.490 D B 153.530 412.370 D B 139.910 395.070 D B 169.310 508.520 D B 126.620 368.230 D B 123.990 519.570 D B 228.600 611.400 D B 167.910 422.360 D B 182.840 572.110 D B 204.710 615.500 D B 82.400 455.700 D R 134.350 586.890 D R 126.880 612.410 D B 91.080 315.390 D B 80.630 296.800 D B 78.260 326.150 D B 209.870 590.700 D B 183.580 622.550 D B 195.960 532.170 D B 175.940 511.850 D B 142.430 438.470 D B 191.360 526.100 D B 192.010 532.360 D B 154.480 509.730 D B 106.160 563.090 D B 212.160 601.480 D B 145.360 532.880 D B 119.810 376.880 D B 113.520 519.690 D B 129.860 397.070 D R 126.940 451.470 D B 125.090 426.970 D B 115.730 563.580 D B 190.870 570.940 D B 187.030 574.960 D B 86.120 411.200 D B 164.920 529.930 D B 110.030 429.300 D B 87.480 445.810 D B 129.290 502.460 D B 121.500 425.830 D B 110.300 408.000 D B 132.800 451.820 D B 113.230 401.640 D B 174.940 592.310 D B 175.440 599.930 D B 175.540 607.220 D B 136.970 510.220 D B 130.260 501.670 D B 109.990 476.040 D B 87.040 448.090 D B 180.760 607.410 D B 143.820 567.380 D B 135.690 551.380 D B 149.790 582.440 D B 124.880 470.270 D B 93.580 413.240 D B 106.690 432.190 D B 113.870 476.610 D B 90.280 402.750 D B 98.140 566.530 D B 98.310 435.640 D B 79.000 393.200 D B 81.870 426.120 D B 154.260 593.700 D B 80.290 456.250 D B 136.800 556.020 D B 161.240 623.580 D B 124.860 536.310 D B 145.230 604.760 D B 115.360 540.540 D B 112.380 546.170 D B 108.860 492.950 D B 110.410 499.280 D B 111.200 505.230 D B 88.850 551.450 D B 99.740 514.540 D B 95.630 467.920 D B 95.420 480.960 D B 94.150 491.520 D B 85.460 444.100 D B 78.200 432.690 D B 136.880 617.000 D B 137.820 625.690 D B 108.780 548.960 D B 140.950 623.930 D B 117.210 569.930 D B 131.010 618.740 D B 138.570 623.860 D B 118.220 575.500 D B 103.580 526.180 D B 101.340 518.680 D B 100.560 520.120 D B 92.660 498.970 D B 97.570 575.560 D B 97.390 521.710 D B 93.400 558.430 D B 97.010 586.470 D B 89.250 502.930 D B 81.970 490.300 D B 79.740 525.920 D B 98.690 578.800 D B 94.250 569.790 D B 109.500 608.160 D B 80.550 539.970 D B 99.590 578.480 D B 105.340 605.110 D B 91.180 580.360 D B 90.040 594.120 D B 81.360 539.460 D B 83.900 554.050 D B 84.930 566.700 D B 77.970 539.600 D showpage XSave restore %%Trailer %%Pages: 4 %%EOF