Coles, Simon J.

Davies, David B.

Hursthouse, Michael B.

Kilic, A.

Yesilot, Serkan

English

eCrystals - Southampton

Table 1.  Crystal data and structure refinement for 2008src0232.Identification code 	2008src0232Empirical formula 	C18 H24 N5 O4 P3Formula weight 	467.33Temperature 	120(2) KWavelength 	0.71073 ÅCrystal system 	MonoclinicSpace group 	P2(1)Unit cell dimensions	a = 6.30730(10) Å	= 90º.	b = 17.6438(4) Å	= 96.5520(10)º.	c = 9.5481(2) Å	 = 90º.Volume	1055.62(4) Å3Z	2Density (calculated)	1.470 Mg/m3Absorption coefficient	0.318 mm-1F(000)	488Crystal size	0.22 x 0.18 x 0.04 mm3Theta range for data collection	3.15 to 27.48º.Index ranges	-8<=h<=8, -22<=k<=22, -10<=l<=12Reflections collected	12391Independent reflections	4543 [R(int) = 0.0295]Completeness to theta = 27.48º	99.6 % Absorption correction	Semi-empirical from equivalentsMax. and min. transmission	0.9874 and 0.9333Refinement method	Full-matrix least-squares on F2Data / restraints / parameters	4543 / 1 / 279Goodness-of-fit on F2	1.010Final R indices [I>2sigma(I)]	R1 = 0.0282, wR2 = 0.0645R indices (all data)	R1 = 0.0294, wR2 = 0.0654Absolute structure parameter	0.02(6)Largest diff. peak and hole	0.258 and -0.285 e.Å-3Table 2.  Atomic coordinates ( x 104) and equivalent isotropic displacement parameters (Å2x 103)for 2008src0232.  U(eq) is defined as one third of the trace of the orthogonalized Uij tensor.________________________________________________________________________________	x	y	z	U(eq)________________________________________________________________________________C(1)	9402(3)	9140(1)	3254(2)	16(1)C(2)	7786(3)	9550(1)	3775(2)	24(1)C(3)	8288(3)	10234(1)	4457(2)	25(1)C(4)	10361(3)	10500(1)	4636(2)	20(1)C(5)	11954(3)	10077(1)	4131(2)	21(1)C(6)	11492(3)	9393(1)	3440(2)	18(1)C(7)	4284(3)	8818(1)	-138(2)	19(1)C(8)	2386(3)	8449(1)	5(2)	21(1)C(9)	707(3)	8523(1)	-1064(2)	26(1)C(10)	933(4)	8963(1)	-2248(2)	30(1)C(11)	2856(4)	9326(1)	-2369(2)	31(1)C(12)	4542(4)	9258(1)	-1304(2)	25(1)C(13)	2123(3)	7429(1)	5376(2)	20(1)C(14)	3799(3)	7335(1)	6644(2)	23(1)C(15)	5968(3)	7577(1)	6278(2)	23(1)C(16)	10731(3)	6092(1)	622(2)	23(1)C(17)	9473(3)	5595(1)	-472(2)	24(1)C(18)	7308(3)	5931(1)	-968(2)	24(1)N(1)	5300(3)	7964(1)	3022(2)	16(1)N(2)	5760(3)	6445(1)	2753(2)	19(1)N(3)	7380(3)	7423(1)	912(2)	19(1)N(4)	2750(3)	6980(1)	4179(2)	17(1)N(5)	9548(3)	6220(1)	1868(2)	19(1)O(1)	9078(2)	8458(1)	2529(2)	18(1)O(2)	6021(2)	8817(1)	917(1)	19(1)O(3)	6606(2)	7100(1)	5144(1)	20(1)O(4)	6053(2)	6077(1)	198(2)	20(1)P(1)	6844(1)	8111(1)	1865(1)	16(1)P(2)	5111(1)	7131(1)	3685(1)	15(1)P(3)	7115(1)	6576(1)	1467(1)	15(1)________________________________________________________________________________Table 3.   Bond lengths [Å] and angles [º] for 2008src0232._____________________________________________________C(1)-C(6) 	1.384(3)C(1)-C(2) 	1.388(3)C(1)-O(1) 	1.392(2)C(2)-C(3) 	1.390(3)C(3)-C(4) 	1.381(3)C(4)-C(5) 	1.382(3)C(5)-C(6) 	1.390(3)C(7)-C(12) 	1.382(3)C(7)-C(8) 	1.383(3)C(7)-O(2) 	1.401(2)C(8)-C(9) 	1.390(3)C(9)-C(10) 	1.392(3)C(10)-C(11) 	1.388(4)C(11)-C(12) 	1.390(3)C(13)-N(4) 	1.481(2)C(13)-C(14) 	1.523(3)C(14)-C(15) 	1.512(3)C(15)-O(3) 	1.463(2)C(16)-N(5) 	1.492(3)C(16)-C(17) 	1.516(3)C(17)-C(18) 	1.514(3)C(18)-O(4) 	1.460(2)N(1)-P(1) 	1.5754(16)N(1)-P(2) 	1.6107(16)N(2)-P(2) 	1.5836(16)N(2)-P(3) 	1.5911(17)N(3)-P(1) 	1.5777(17)N(3)-P(3) 	1.6002(17)N(4)-P(2) 	1.6344(16)N(5)-P(3) 	1.6622(17)O(1)-P(1) 	1.5991(14)O(2)-P(1) 	1.5911(14)O(3)-P(2) 	1.5916(14)O(4)-P(3) 	1.5829(14)C(6)-C(1)-C(2)	120.95(18)C(6)-C(1)-O(1)	115.22(16)C(2)-C(1)-O(1)	123.83(17)C(1)-C(2)-C(3)	118.86(19)C(4)-C(3)-C(2)	120.99(19)C(3)-C(4)-C(5)	119.25(19)C(4)-C(5)-C(6)	120.88(18)C(1)-C(6)-C(5)	119.04(18)C(12)-C(7)-C(8)	121.78(19)C(12)-C(7)-O(2)	115.17(18)C(8)-C(7)-O(2)	122.91(18)C(7)-C(8)-C(9)	118.60(19)C(8)-C(9)-C(10)	120.6(2)C(11)-C(10)-C(9)	119.7(2)C(10)-C(11)-C(12)	120.2(2)C(7)-C(12)-C(11)	119.1(2)N(4)-C(13)-C(14)	109.46(16)C(15)-C(14)-C(13)	110.46(17)O(3)-C(15)-C(14)	109.97(16)N(5)-C(16)-C(17)	111.51(16)C(18)-C(17)-C(16)	111.84(17)O(4)-C(18)-C(17)	112.25(17)P(1)-N(1)-P(2)	120.37(10)P(2)-N(2)-P(3)	121.20(10)P(1)-N(3)-P(3)	119.36(11)C(13)-N(4)-P(2)	117.91(13)C(16)-N(5)-P(3)	113.99(14)C(1)-O(1)-P(1)	126.91(12)C(7)-O(2)-P(1)	126.00(12)C(15)-O(3)-P(2)	116.31(12)C(18)-O(4)-P(3)	117.57(12)N(1)-P(1)-N(3)	117.89(9)N(1)-P(1)-O(2)	109.91(8)N(3)-P(1)-O(2)	110.56(9)N(1)-P(1)-O(1)	111.89(8)N(3)-P(1)-O(1)	106.63(8)O(2)-P(1)-O(1)	98.16(7)N(2)-P(2)-O(3)	107.51(9)N(2)-P(2)-N(1)	116.20(9)O(3)-P(2)-N(1)	108.16(8)N(2)-P(2)-N(4)	109.90(9)O(3)-P(2)-N(4)	102.12(8)N(1)-P(2)-N(4)	111.88(8)O(4)-P(3)-N(2)	106.98(8)O(4)-P(3)-N(3)	108.45(8)N(2)-P(3)-N(3)	118.53(9)O(4)-P(3)-N(5)	105.36(8)N(2)-P(3)-N(5)	109.28(9)N(3)-P(3)-N(5)	107.48(9)_____________________________________________________________Symmetry transformations used to generate equivalent atoms:  Table 4.   Anisotropic displacement parameters (Å2x 103)for 2008src0232.  The anisotropicdisplacement factor exponent takes the form: -2p2[ h2a*2U11 + ... + 2 h k a* b* U12 ]______________________________________________________________________________	U11	U22	U33	U23	U13	U12______________________________________________________________________________C(1)	19(1) 	14(1)	15(1) 	1(1)	2(1) 	0(1)C(2)	16(1) 	22(1)	34(1) 	-8(1)	2(1) 	-1(1)C(3)	20(1) 	21(1)	34(1) 	-10(1)	3(1) 	2(1)C(4)	24(1) 	17(1)	19(1) 	-1(1)	-1(1) 	-4(1)C(5)	18(1) 	23(1)	20(1) 	2(1)	0(1) 	-5(1)C(6)	16(1) 	22(1)	17(1) 	1(1)	4(1) 	0(1)C(7)	23(1) 	17(1)	17(1) 	-2(1)	1(1) 	5(1)C(8)	25(1) 	20(1)	17(1) 	-1(1)	4(1) 	2(1)C(9)	24(1) 	30(1)	24(1) 	-8(1)	0(1) 	2(1)C(10)	35(1) 	30(1)	22(1) 	-3(1)	-5(1) 	9(1)C(11)	49(1) 	28(1)	18(1) 	3(1)	3(1) 	8(1)C(12)	31(1) 	22(1)	24(1) 	3(1)	6(1) 	1(1)C(13)	19(1) 	22(1)	21(1) 	-4(1)	6(1) 	1(1)C(14)	26(1) 	26(1)	16(1) 	0(1)	4(1) 	3(1)C(15)	24(1) 	24(1)	18(1) 	-4(1)	-2(1) 	-1(1)C(16)	19(1) 	25(1)	26(1) 	-4(1)	6(1) 	2(1)C(17)	27(1) 	24(1)	21(1) 	-6(1)	7(1) 	2(1)C(18)	25(1) 	29(1)	17(1) 	-7(1)	2(1) 	1(1)N(1)	17(1) 	14(1)	18(1) 	-1(1)	3(1) 	1(1)N(2)	22(1) 	14(1)	22(1) 	-1(1)	6(1) 	1(1)N(3)	22(1) 	17(1)	19(1) 	-3(1)	6(1) 	-2(1)N(4)	14(1) 	20(1)	17(1) 	-2(1)	1(1) 	-2(1)N(5)	16(1) 	21(1)	20(1) 	-2(1)	2(1) 	3(1)O(1)	15(1) 	16(1)	24(1) 	-4(1)	4(1) 	0(1)O(2)	21(1) 	16(1)	20(1) 	2(1)	1(1) 	-1(1)O(3)	15(1) 	22(1)	20(1) 	0(1)	-1(1) 	3(1)O(4)	17(1) 	23(1)	20(1) 	-7(1)	1(1) 	0(1)P(1)	16(1) 	13(1)	17(1) 	-1(1)	3(1) 	0(1)P(2)	14(1) 	14(1)	16(1) 	0(1)	2(1) 	0(1)P(3)	16(1) 	14(1)	17(1) 	-3(1)	2(1) 	0(1)______________________________________________________________________________

2008src0232

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2008src0232

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