Coles, Simon J.

Davies, David B.

Hursthouse, Michael B.

Kilic, A.

English

eCrystals - Southampton

Table 1.  Crystal data and structure refinement for 2008src1195.Identification code 	2008src1195Empirical formula 	C6 H12 Cl10 N6 O2 P6Formula weight 	740.54Temperature 	120(2) KWavelength 	0.71073 ÅCrystal system 	MonoclinicSpace group 	C2/cUnit cell dimensions	a = 30.8593(6) Å	a= 90º.	b = 6.01090(10) Å	b= 100.7780(10)º.	c = 14.3854(2) Å	g = 90º.Volume	2621.31(8) Å3Z	4Density (calculated)	1.876 Mg/m3Absorption coefficient	1.450 mm-1F(000)	1464Crystal size	0.40 x 0.35 x 0.05 mm3Theta range for data collection	3.40 to 27.49º.Index ranges	-40<=h<=40, -7<=k<=7, -18<=l<=18Reflections collected	24547Independent reflections	2998 [R(int) = 0.0521]Completeness to theta = 27.49º	99.4 % Absorption correction	Semi-empirical from equivalentsMax. and min. transmission	0.9311 and 0.5948Refinement method	Full-matrix least-squares on F2Data / restraints / parameters	2998 / 0 / 136Goodness-of-fit on F2	1.132Final R indices [I>2sigma(I)]	R1 = 0.0827, wR2 = 0.2196R indices (all data)	R1 = 0.0868, wR2 = 0.2211Largest diff. peak and hole	1.381 and -0.854 e.Å-3P1-P2 = 2.755, P2-P3 = 2.755, P1-P3 = 2.759, max dev = 0.058 (N3)Table 2.  Atomic coordinates ( x 104) and equivalent isotropic displacement parameters (Å2x 103)for 2008src1195.  U(eq) is defined as one third of the trace of the orthogonalized Uij tensor.________________________________________________________________________________	x	y	z	U(eq)________________________________________________________________________________C(1)	4490(3)	2323(16)	8151(5)	21(2)C(2)	4700(3)	336(15)	8688(5)	21(2)C(3)	4881(3)	972(15)	9721(6)	21(2)N(1)	3979(2)	1997(13)	5445(4)	20(2)N(2)	3082(2)	2153(12)	5166(4)	17(1)N(3)	3568(2)	3476(13)	6850(5)	20(1)O(1)	4353(2)	1667(10)	7154(4)	20(1)P(1)	4013(1)	3075(4)	6464(1)	14(1)P(2)	3518(1)	1552(3)	4790(1)	13(1)P(3)	3104(1)	3200(3)	6184(1)	12(1)Cl(1)	4312(1)	6054(4)	6483(2)	32(1)Cl(2)	3487(1)	-1636(3)	4398(2)	24(1)Cl(3)	3508(1)	3053(4)	3551(1)	21(1)Cl(4)	2800(1)	6138(3)	6044(1)	21(1)Cl(5)	2720(1)	1474(4)	6887(1)	22(1)________________________________________________________________________________Table 3.   Bond lengths [Å] and angles [º] for 2008src1195._____________________________________________________C(1)-O(1) 	1.471(9)C(1)-C(2) 	1.502(12)C(2)-C(3) 	1.534(11)C(3)-C(3)#1 	1.526(17)N(1)-P(2) 	1.575(7)N(1)-P(1) 	1.587(7)N(2)-P(2) 	1.582(6)N(2)-P(3) 	1.584(6)N(3)-P(3) 	1.575(7)N(3)-P(1) 	1.593(7)O(1)-P(1) 	1.553(6)P(1)-Cl(1) 	2.012(3)P(2)-Cl(3) 	1.994(3)P(2)-Cl(2) 	1.995(3)P(3)-Cl(5) 	1.988(3)P(3)-Cl(4) 	1.992(3)O(1)-C(1)-C(2)	107.9(7)C(1)-C(2)-C(3)	110.1(7)C(3)#1-C(3)-C(2)	111.8(9)P(2)-N(1)-P(1)	121.2(4)P(2)-N(2)-P(3)	121.0(4)P(3)-N(3)-P(1)	121.1(4)C(1)-O(1)-P(1)	121.0(5)O(1)-P(1)-N(1)	106.8(4)O(1)-P(1)-N(3)	112.4(4)N(1)-P(1)-N(3)	118.1(4)O(1)-P(1)-Cl(1)	102.9(3)N(1)-P(1)-Cl(1)	109.1(3)N(3)-P(1)-Cl(1)	106.5(3)N(1)-P(2)-N(2)	119.2(3)N(1)-P(2)-Cl(3)	108.6(3)N(2)-P(2)-Cl(3)	109.3(3)N(1)-P(2)-Cl(2)	108.8(3)N(2)-P(2)-Cl(2)	108.5(3)Cl(3)-P(2)-Cl(2)	100.95(12)N(3)-P(3)-N(2)	118.8(4)N(3)-P(3)-Cl(5)	107.8(3)N(2)-P(3)-Cl(5)	109.7(3)N(3)-P(3)-Cl(4)	109.0(3)N(2)-P(3)-Cl(4)	108.7(3)Cl(5)-P(3)-Cl(4)	101.54(12)_____________________________________________________________Symmetry transformations used to generate equivalent atoms: #1 -x+1,-y,-z+2 Table 4.   Anisotropic displacement parameters (Å2x 103)for 2008src1195.  The anisotropicdisplacement factor exponent takes the form: -2p2[ h2a*2U11 + ... + 2 h k a* b* U12 ]______________________________________________________________________________	U11	U22	U33	U23	U13	U12______________________________________________________________________________C(1)	18(4) 	37(5)	7(3) 	-8(3)	-4(3) 	3(3)C(2)	20(4) 	31(5)	13(3) 	5(3)	0(3) 	3(3)C(3)	13(3) 	32(5)	19(4) 	4(4)	4(3) 	2(3)N(1)	12(3) 	38(4)	10(3) 	-5(3)	2(2) 	1(3)N(2)	14(3) 	29(4)	10(3) 	-7(3)	5(2) 	2(3)N(3)	14(3) 	32(4)	12(3) 	-6(3)	0(2) 	4(3)O(1)	14(3) 	24(3)	18(3) 	-1(2)	-3(2) 	5(2)P(1)	12(1) 	21(1)	10(1) 	1(1)	-1(1) 	1(1)P(2)	14(1) 	19(1)	6(1) 	-1(1)	1(1) 	3(1)P(3)	12(1) 	17(1)	8(1) 	-1(1)	2(1) 	2(1)Cl(1)	37(1) 	29(1)	28(1) 	9(1)	-3(1) 	-13(1)Cl(2)	32(1) 	17(1)	24(1) 	-3(1)	11(1) 	3(1)Cl(3)	25(1) 	26(1)	11(1) 	6(1)	2(1) 	1(1)Cl(4)	24(1) 	16(1)	24(1) 	1(1)	5(1) 	6(1)Cl(5)	22(1) 	24(1)	21(1) 	5(1)	8(1) 	0(1)______________________________________________________________________________

2008src1195

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2008src1195

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