Table 1. Crystal data and structure refinement for 96SRC099. Identification code 96SRC099 Empirical formula C34 H28 Fe P2 Formula weight 554.35 Temperature 150(2) K Wavelength 0.71069 A Crystal system Monoclinic Space group P2(1)/c Unit cell dimensions a = 8.6164(4) A b = 18.419(2) A c = 8.7071(7) A beta = 101.283(11) deg. Volume 1355.1(2) A^3 Z 2 Density (calculated) 1.359 Mg/m^3 Absorption coefficient 0.696 mm^-1 F(000) 576 Crystal size 0.21 x 0.14 x 0.21 mm Theta range for data collection 2.21 to 25.02 deg. Index ranges -8<=h<=9, -19<=k<=20, -10<=l<=9 Reflections collected 5442 Independent reflections 1969 [R(int) = 0.1434] Refinement method Full-matrix least-squares on F^2 Data / restraints / parameters 1962 / 0 / 169 Goodness-of-fit on F^2 0.909 Final R indices [I>2sigma(I)] R1 = 0.0457, wR2 = 0.0992 R indices (all data) R1 = 0.0706, wR2 = 0.1176 Largest diff. peak and hole 0.518 and -0.402 e.A^-3 Table 2. Atomic coordinates ( x 10^4) and equivalent isotropic displacement parameters (A^2 x 10^3) for 96SRC099.U(eq) is defined as one third of the trace of the orthogonalized Uij tensor. ________________________________________________________________ x y z U(eq) ________________________________________________________________ Fe(1) 5000 5000 0 28(1) P(1) 6142(1) 3640(1) 2724(1) 27(1) C(1) 5182(4) 5178(2) 2323(4) 28(1) C(2) 5707(5) 5793(2) 1642(5) 41(1) C(3) 6962(5) 5588(3) 931(4) 41(1) C(4) 7236(4) 4848(3) 1191(4) 35(1) C(5) 6121(4) 4572(2) 2086(4) 27(1) C(6) 8100(4) 4342(2) 5298(4) 26(1) C(7) 8938(4) 4378(2) 6832(4) 32(1) C(8) 8844(4) 3824(2) 7865(5) 33(1) C(9) 7902(4) 3225(2) 7356(5) 36(1) C(10) 7082(4) 3185(2) 5834(4) 34(1) C(11) 7139(4) 3746(2) 4786(4) 24(1) C(12) 4102(4) 3474(2) 2939(4) 24(1) C(13) 3411(4) 3807(2) 4086(4) 28(1) C(14) 1856(4) 3675(2) 4159(5) 36(1) C(15) 955(4) 3211(2) 3092(5) 39(1) C(16) 1611(4) 2867(2) 1978(5) 44(1) C(17) 3180(4) 2996(2) 1912(5) 35(1) ________________________________________________________________ Table 4. Bond lengths [A] and angles [deg] for 96SRC099. _____________________________________________________________ Fe(1)-C(4)#1 2.021(3) Fe(1)-C(4) 2.021(3) Fe(1)-C(1) 2.024(4) Fe(1)-C(1)#1 2.024(4) Fe(1)-C(3) 2.037(4) Fe(1)-C(3)#1 2.037(4) Fe(1)-C(5)#1 2.041(3) Fe(1)-C(5) 2.041(3) Fe(1)-C(2) 2.052(4) Fe(1)-C(2)#1 2.052(4) P(1)-C(5) 1.804(4) P(1)-C(12) 1.829(4) P(1)-C(11) 1.843(4) C(1)-C(2) 1.395(5) C(1)-C(5) 1.417(5) C(2)-C(3) 1.399(6) C(3)-C(4) 1.394(6) C(4)-C(5) 1.442(5) C(6)-C(7) 1.390(5) C(6)-C(11) 1.395(5) C(7)-C(8) 1.373(5) C(8)-C(9) 1.389(5) C(9)-C(10) 1.377(5) C(10)-C(11) 1.386(5) C(12)-C(17) 1.389(5) C(12)-C(13) 1.401(5) C(13)-C(14) 1.375(5) C(14)-C(15) 1.384(5) C(15)-C(16) 1.370(5) C(16)-C(17) 1.385(5) C(4)#1-Fe(1)-C(4) 180.0 C(4)#1-Fe(1)-C(1) 111.71(14) C(4)-Fe(1)-C(1) 68.29(14)C(4)#1-Fe(1)-C(1)#1 68.29(14) C(4)-Fe(1)-C(1)#1 111.71(14)C(1)-Fe(1)-C(1)#1 180.0 C(4)#1-Fe(1)-C(3) 139.8(2) C(4)-Fe(1)-C(3) 40.2(2) C(1)-Fe(1)-C(3) 67.7(2) C(1)#1-Fe(1)-C(3) 112.3(2) C(4)#1-Fe(1)-C(3)#1 40.2(2) C(4)-Fe(1)-C(3)#1 139.8(2) C(1)-Fe(1)-C(3)#1 112.3(2) C(1)#1-Fe(1)-C(3)#1 67.7(2) C(3)-Fe(1)-C(3)#1 180.0 C(4)#1-Fe(1)-C(5)#1 41.59(14) C(4)-Fe(1)-C(5)#1 138.41(14)C(1)-Fe(1)-C(5)#1 139.20(14) C(1)#1-Fe(1)-C(5)#1 40.80(14)C(3)-Fe(1)-C(5)#1 111.1(2) C(3)#1-Fe(1)-C(5)#1 68.9(2) C(4)#1-Fe(1)-C(5) 138.41(14) C(4)-Fe(1)-C(5) 41.59(14)C(1)-Fe(1)-C(5) 40.80(14) C(1)#1-Fe(1)-C(5) 139.20(14)C(3)-Fe(1)-C(5) 68.9(2) C(3)#1-Fe(1)-C(5) 111.1(2) C(5)#1-Fe(1)-C(5) 180.0 C(4)#1-Fe(1)-C(2) 112.5(2) C(4)-Fe(1)-C(2) 67.5(2) C(1)-Fe(1)-C(2) 40.0(2) C(1)#1-Fe(1)-C(2) 140.0(2) C(3)-Fe(1)-C(2) 40.0(2) C(3)#1-Fe(1)-C(2) 140.0(2) C(5)#1-Fe(1)-C(2) 111.7(2) C(5)-Fe(1)-C(2) 68.3(2) C(4)#1-Fe(1)-C(2)#1 67.5(2) C(4)-Fe(1)-C(2)#1 112.5(2) C(1)-Fe(1)-C(2)#1 140.0(2) C(1)#1-Fe(1)-C(2)#1 40.0(2) C(3)-Fe(1)-C(2)#1 140.0(2) C(3)#1-Fe(1)-C(2)#1 40.0(2) C(5)#1-Fe(1)-C(2)#1 68.3(2) C(5)-Fe(1)-C(2)#1 111.7(2) C(2)-Fe(1)-C(2)#1 180.0 C(5)-P(1)-C(12) 103.8(2) C(5)-P(1)-C(11) 100.0(2) C(12)-P(1)-C(11) 101.1(2) C(2)-C(1)-C(5) 109.6(4) C(2)-C(1)-Fe(1) 71.1(2) C(5)-C(1)-Fe(1) 70.2(2) C(1)-C(2)-C(3) 108.1(4) C(1)-C(2)-Fe(1) 68.9(2) C(3)-C(2)-Fe(1) 69.4(2) C(4)-C(3)-C(2) 108.3(4) C(4)-C(3)-Fe(1) 69.3(2) C(2)-C(3)-Fe(1) 70.5(2) C(3)-C(4)-C(5) 108.8(4) C(3)-C(4)-Fe(1) 70.5(2) C(5)-C(4)-Fe(1) 69.9(2) C(1)-C(5)-C(4) 105.1(4) C(1)-C(5)-P(1) 132.6(3) C(4)-C(5)-P(1) 122.3(3) C(1)-C(5)-Fe(1) 69.0(2) C(4)-C(5)-Fe(1) 68.5(2) P(1)-C(5)-Fe(1) 128.0(2) C(7)-C(6)-C(11) 120.6(4) C(8)-C(7)-C(6) 120.6(4) C(7)-C(8)-C(9) 119.1(4) C(10)-C(9)-C(8) 120.5(4) C(9)-C(10)-C(11) 121.0(4) C(10)-C(11)-C(6) 118.2(3) C(10)-C(11)-P(1) 119.5(3) C(6)-C(11)-P(1) 121.9(3) C(17)-C(12)-C(13) 117.9(3) C(17)-C(12)-P(1) 118.7(3) C(13)-C(12)-P(1) 123.4(3) C(14)-C(13)-C(12) 120.6(4) C(13)-C(14)-C(15) 120.1(4) C(16)-C(15)-C(14) 120.4(4) C(15)-C(16)-C(17) 119.4(4) C(16)-C(17)-C(12) 121.5(4) ______________________________________________________________ Symmetry transformations used to generate equivalent atoms: #1 -x+1,-y+1,-z Table 5. Anisotropic displacement parameters (A^2 x 10^3) for 96SRC099. The anisotropic displacement factor exponent takes the form: -2 pi^2 [ h^2 a*^2 U11 + ... + 2 h k a* b* U12 ] _______________________________________________________________________ U11 U22 U33 U23 U13 U12 _______________________________________________________________________ Fe(1) 27(1) 41(1) 13(1) 1(1) -1(1) -12(1) P(1) 29(1) 30(1) 23(1) -7(1) 4(1) 0(1) C(1) 29(2) 33(3) 21(2) -3(2) 2(2) -6(2) C(2) 52(3) 37(3) 26(2) 2(2) -10(2) -13(2) C(3) 43(3) 56(3) 19(2) 8(2) -7(2) -21(2) C(4) 22(2) 70(4) 14(2) 2(2) 2(2) -9(2) C(5) 23(2) 35(3) 19(2) -4(2) -4(2) -9(2) C(6) 30(2) 26(2) 23(2) -1(2) 5(2) 1(2) C(7) 29(2) 34(3) 29(2) -4(2) -3(2) -1(2) C(8) 27(2) 47(3) 24(2) 2(2) 2(2) 8(2) C(9) 40(2) 36(3) 31(3) 9(2) 6(2) 4(2) C(10) 33(2) 30(3) 36(3) 3(2) 1(2) 3(2) C(11) 22(2) 27(2) 23(2) -3(2) 7(2) 5(2) C(12) 28(2) 18(2) 25(2) -1(2) 4(2) -1(2) C(13) 30(2) 28(3) 26(2) -4(2) 4(2) -1(2) C(14) 39(2) 30(3) 41(3) 0(2) 16(2) -2(2) C(15) 29(2) 35(3) 54(3) -1(2) 10(2) -10(2) C(16) 39(3) 45(3) 48(3) -16(2) 7(2) -16(2) C(17) 38(2) 31(3) 37(3) -14(2) 11(2) -7(2) _______________________________________________________________________ Table 6. Hydrogen coordinates ( x 10^4) and isotropic displacement parameters (A^2 x 10^3) for 96SRC099. ________________________________________________________________ x y z U(eq) ________________________________________________________________ H(1) 4344(4) 5167(2) 2852(4) 34 H(2) 5295(5) 6259(2) 1657(5) 49 H(3) 7519(5) 5892(3) 380(4) 49 H(4) 8010(4) 4576(3) 844(4) 42 H(6) 8181(4) 4719(2) 4607(4) 31 H(7) 9567(4) 4780(2) 7161(4) 38 H(8) 9404(4) 3849(2) 8891(5) 39 H(9) 7824(4) 2849(2) 8050(5) 43 H(10) 6480(4) 2774(2) 5504(4) 40 H(13) 4009(4) 4121(2) 4806(4) 34 H(14) 1409(4) 3899(2) 4927(5) 43 H(15) -102(4) 3131(2) 3132(5) 47 H(16) 1007(4) 2549(2) 1272(5) 53 H(17) 3626(4) 2756(2) 1163(5) 42 ________________________________________________________________