Coles, Simon J.

Hursthouse, Michael B.

Tomkinson, N

English

eCrystals - Southampton

Table 1.  Crystal data and structure refinement for 2008src0764.Identification code 	2008src0764 (JBB1 – 065) from MeCNEmpirical formula 	C22 H25 F6 N2 O PFormula weight 	478.41Temperature 	120(2) KWavelength 	0.71073 ÅCrystal system 	OrthorhombicSpace group 	P2(1)2(1)2(1)Unit cell dimensions	a = 9.69740(10) Å	a= 90º.	b = 13.2347(2) Å	b= 90º.	c = 17.3564(2) Å	g = 90º.Volume	2227.56(5) Å3Z	4Density (calculated)	1.427 Mg/m3Absorption coefficient	0.190 mm-1F(000)	992Crystal size	0.45 x 0.30 x 0.20 mm3Theta range for data collection	3.29 to 27.50º.Index ranges	-12<=h<=12, -15<=k<=17, -22<=l<=20Reflections collected	21496Independent reflections	5096 [R(int) = 0.0376]Completeness to theta = 27.50º	99.6 % Absorption correction	Semi-empirical from equivalentsMax. and min. transmission	0.9629 and 0.9193Refinement method	Full-matrix least-squares on F2Data / restraints / parameters	5096 / 0 / 289Goodness-of-fit on F2	1.058Final R indices [I>2sigma(I)]	R1 = 0.0362, wR2 = 0.0878R indices (all data)	R1 = 0.0418, wR2 = 0.0911Absolute structure parameter	-0.03(8)Largest diff. peak and hole	0.337 and -0.357 e.Å-3Table 2.  Atomic coordinates ( x 104) and equivalent isotropic displacement parameters (Å2x 103)for 2008src0764.  U(eq) is defined as one third of the trace of the orthogonalized Uij tensor.________________________________________________________________________________	x	y	z	U(eq)________________________________________________________________________________C(1)	-1893(2)	11226(1)	6692(1)	16(1)C(2)	-2431(2)	11879(2)	7351(1)	23(1)C(3)	-1973(2)	10103(1)	6886(1)	20(1)C(4)	-4073(2)	11324(2)	5881(1)	25(1)C(5)	-1790(2)	11828(1)	5402(1)	16(1)C(6)	-301(2)	11810(1)	5665(1)	16(1)C(7)	570(2)	11069(1)	5189(1)	19(1)C(8)	75(2)	9983(1)	5212(1)	19(1)C(9)	769(2)	9266(2)	5650(1)	27(1)C(10)	294(3)	8280(2)	5696(1)	34(1)C(11)	-891(3)	7994(2)	5311(1)	34(1)C(12)	-1589(3)	8693(2)	4867(1)	31(1)C(13)	-1111(2)	9683(1)	4813(1)	23(1)C(14)	490(2)	11652(1)	7011(1)	17(1)C(15)	1794(2)	12128(1)	6911(1)	17(1)C(16)	2544(2)	12291(1)	7554(1)	18(1)C(17)	3775(2)	12918(1)	7624(1)	16(1)C(18)	4407(2)	12994(2)	8349(1)	21(1)C(19)	5507(2)	13654(2)	8461(1)	24(1)C(20)	5973(2)	14240(2)	7849(1)	24(1)C(21)	5357(2)	14165(2)	7126(1)	23(1)C(22)	4263(2)	13508(1)	7013(1)	19(1)N(1)	-446(2)	11534(1)	6485(1)	15(1)N(2)	-2594(2)	11473(1)	5972(1)	17(1)O(1)	-2163(1)	12092(1)	4760(1)	21(1)F(1)	995(1)	9720(1)	7963(1)	30(1)F(2)	17(1)	10889(1)	8740(1)	28(1)F(3)	2298(1)	10535(1)	8846(1)	29(1)F(4)	837(1)	10050(1)	9785(1)	35(1)F(5)	1801(1)	8871(1)	9003(1)	33(1)F(6)	-481(1)	9230(1)	8904(1)	32(1)P(1)	912(1)	9878(1)	8879(1)	19(1)________________________________________________________________________________Table 3.   Bond lengths [Å] and angles [º] for 2008src0764._____________________________________________________C(1)-N(2) 	1.460(2)C(1)-N(1) 	1.505(2)C(1)-C(3) 	1.525(3)C(1)-C(2) 	1.526(2)C(4)-N(2) 	1.456(2)C(5)-O(1) 	1.223(2)C(5)-N(2) 	1.344(2)C(5)-C(6) 	1.515(2)C(6)-N(1) 	1.475(2)C(6)-C(7) 	1.535(2)C(7)-C(8) 	1.515(2)C(8)-C(9) 	1.390(3)C(8)-C(13) 	1.401(3)C(9)-C(10) 	1.387(3)C(10)-C(11) 	1.383(3)C(11)-C(12) 	1.381(3)C(12)-C(13) 	1.393(3)C(14)-N(1) 	1.297(2)C(14)-C(15) 	1.423(2)C(15)-C(16) 	1.351(2)C(16)-C(17) 	1.459(2)C(17)-C(22) 	1.400(3)C(17)-C(18) 	1.403(2)C(18)-C(19) 	1.393(3)C(19)-C(20) 	1.391(3)C(20)-C(21) 	1.394(3)C(21)-C(22) 	1.386(3)F(1)-P(1) 	1.6045(12)F(2)-P(1) 	1.6133(12)F(3)-P(1) 	1.6027(12)F(4)-P(1) 	1.5912(12)F(5)-P(1) 	1.6012(12)F(6)-P(1) 	1.5995(12)N(2)-C(1)-N(1)	99.72(13)N(2)-C(1)-C(3)	112.53(15)N(1)-C(1)-C(3)	111.37(14)N(2)-C(1)-C(2)	110.82(15)N(1)-C(1)-C(2)	110.13(14)C(3)-C(1)-C(2)	111.69(15)O(1)-C(5)-N(2)	126.80(17)O(1)-C(5)-C(6)	124.16(16)N(2)-C(5)-C(6)	108.99(14)N(1)-C(6)-C(5)	101.77(13)N(1)-C(6)-C(7)	114.41(15)C(5)-C(6)-C(7)	111.83(14)C(8)-C(7)-C(6)	114.66(14)C(9)-C(8)-C(13)	118.31(18)C(9)-C(8)-C(7)	120.57(17)C(13)-C(8)-C(7)	121.10(17)C(10)-C(9)-C(8)	120.9(2)C(11)-C(10)-C(9)	120.3(2)C(12)-C(11)-C(10)	119.7(2)C(11)-C(12)-C(13)	120.3(2)C(12)-C(13)-C(8)	120.48(19)N(1)-C(14)-C(15)	126.07(16)C(16)-C(15)-C(14)	116.60(16)C(15)-C(16)-C(17)	126.88(16)C(22)-C(17)-C(18)	119.49(17)C(22)-C(17)-C(16)	122.07(16)C(18)-C(17)-C(16)	118.20(16)C(19)-C(18)-C(17)	120.31(17)C(20)-C(19)-C(18)	119.52(17)C(19)-C(20)-C(21)	120.56(18)C(22)-C(21)-C(20)	120.02(18)C(21)-C(22)-C(17)	120.09(17)C(14)-N(1)-C(6)	125.62(15)C(14)-N(1)-C(1)	121.12(14)C(6)-N(1)-C(1)	112.73(13)C(5)-N(2)-C(4)	122.59(15)C(5)-N(2)-C(1)	115.98(14)C(4)-N(2)-C(1)	121.42(14)F(4)-P(1)-F(6)	90.66(7)F(4)-P(1)-F(5)	90.61(7)F(6)-P(1)-F(5)	90.31(7)F(4)-P(1)-F(3)	89.75(7)F(6)-P(1)-F(3)	179.30(8)F(5)-P(1)-F(3)	90.26(7)F(4)-P(1)-F(1)	179.17(8)F(6)-P(1)-F(1)	90.00(7)F(5)-P(1)-F(1)	89.89(7)F(3)-P(1)-F(1)	89.59(7)F(4)-P(1)-F(2)	90.26(7)F(6)-P(1)-F(2)	89.67(7)F(5)-P(1)-F(2)	179.12(7)F(3)-P(1)-F(2)	89.76(7)F(1)-P(1)-F(2)	89.23(6)_____________________________________________________________Symmetry transformations used to generate equivalent atoms:  Table 4.   Anisotropic displacement parameters (Å2x 103)for 2008src0764.  The anisotropicdisplacement factor exponent takes the form: -2p2[ h2a*2U11 + ... + 2 h k a* b* U12 ]______________________________________________________________________________	U11	U22	U33	U23	U13	U12______________________________________________________________________________C(1)	12(1) 	19(1)	15(1) 	2(1)	-1(1) 	-2(1)C(2)	19(1) 	29(1)	20(1) 	-2(1)	2(1) 	2(1)C(3)	17(1) 	21(1)	22(1) 	5(1)	-1(1) 	-3(1)C(4)	16(1) 	32(1)	26(1) 	2(1)	-6(1) 	-4(1)C(5)	21(1) 	12(1)	16(1) 	-1(1)	-1(1) 	2(1)C(6)	19(1) 	15(1)	14(1) 	3(1)	0(1) 	-2(1)C(7)	19(1) 	22(1)	17(1) 	0(1)	2(1) 	-1(1)C(8)	23(1) 	16(1)	18(1) 	-3(1)	4(1) 	1(1)C(9)	26(1) 	27(1)	29(1) 	0(1)	1(1) 	7(1)C(10)	45(1) 	23(1)	35(1) 	5(1)	5(1) 	12(1)C(11)	55(2) 	16(1)	33(1) 	-3(1)	8(1) 	0(1)C(12)	45(1) 	22(1)	27(1) 	-4(1)	-1(1) 	-8(1)C(13)	30(1) 	19(1)	20(1) 	-1(1)	-2(1) 	-2(1)C(14)	18(1) 	18(1)	16(1) 	2(1)	-1(1) 	0(1)C(15)	17(1) 	19(1)	16(1) 	1(1)	-1(1) 	-2(1)C(16)	16(1) 	18(1)	20(1) 	2(1)	1(1) 	-1(1)C(17)	14(1) 	16(1)	19(1) 	-2(1)	0(1) 	1(1)C(18)	19(1) 	25(1)	19(1) 	0(1)	-2(1) 	-1(1)C(19)	21(1) 	30(1)	23(1) 	-5(1)	-6(1) 	-1(1)C(20)	17(1) 	26(1)	30(1) 	-7(1)	1(1) 	-5(1)C(21)	21(1) 	24(1)	25(1) 	0(1)	4(1) 	-4(1)C(22)	18(1) 	21(1)	18(1) 	-1(1)	1(1) 	0(1)N(1)	15(1) 	14(1)	15(1) 	1(1)	0(1) 	-1(1)N(2)	15(1) 	17(1)	18(1) 	2(1)	-4(1) 	-2(1)O(1)	26(1) 	20(1)	17(1) 	3(1)	-6(1) 	1(1)F(1)	37(1) 	32(1)	20(1) 	-3(1)	0(1) 	10(1)F(2)	33(1) 	22(1)	28(1) 	3(1)	5(1) 	9(1)F(3)	26(1) 	24(1)	37(1) 	6(1)	2(1) 	-7(1)F(4)	47(1) 	41(1)	17(1) 	5(1)	0(1) 	-10(1)F(5)	32(1) 	21(1)	46(1) 	11(1)	-9(1) 	3(1)F(6)	26(1) 	30(1)	41(1) 	6(1)	-4(1) 	-10(1)P(1)	23(1) 	17(1)	18(1) 	4(1)	-1(1) 	0(1)______________________________________________________________________________

2008src0764

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2008src0764

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