Table 1. Crystal data and structure refinement for 95SRC210. Identification code 95SRC210 Empirical formula C38 H30 Fe2 N2 O2 Formula weight 658.33 Temperature 293(2) K Wavelength 0.71069 A Crystal system Monoclinic Space group P2(1)/c Unit cell dimensions a = 12.608(5) A b = 12.1123(12) A c = 19.772(2) A beta = 95.771(12) deg Volume 3004.0(12) A^3 Z 4 Density (calculated) 1.456 Mg/m^3 Absorption coefficient 0.976 mm^-1 F(000) 1360 Crystal size 0.21 x 0.14 x 0.14 mm Theta range for data collection 1.97 to 25.09 deg. Index ranges -14<=h<=14, -14<=k<=10, -22<=l<=22 Reflections collected 11625 Independent reflections 4592 [R(int) = 0.1061] Refinement method Full-matrix least-squares on F^2 Data / restraints / parameters 4580 / 0 / 397 Goodness-of-fit on F^2 0.690 Final R indices [I>2sigma(I)] R1 = 0.0476, wR2 = 0.0857 R indices (all data) R1 = 0.1102, wR2 = 0.1044 Largest diff. peak and hole 0.687 and -0.272 e.A^-3 Table 2. Atomic coordinates ( x 10^4) and equivalent isotropic displacement parameters (A^2 x 10^3) for 95SRC210. U(eq) is defined as one third of the trace of the orthogonalized Uij tensor. ________________________________________________________________ x y z U(eq) ________________________________________________________________ Fe(1) 2417(1) 1421(1) 1692(1) 50(1) Fe(2) 7375(1) 1650(1) 5238(1) 47(1) N(1) 1050(3) -1330(3) 2001(2) 43(1) N(2) 5603(3) 2466(3) 3601(2) 42(1) O(1) 1831(3) -3327(3) 2273(2) 71(1) O(2) 6050(3) 2950(3) 2352(2) 67(1) C(1) 3809(5) 1582(8) 1269(3) 90(2) C(2) 3283(7) 611(5) 1031(3) 84(2) C(3) 2277(5) 904(6) 712(2) 66(2) C(4) 2177(6) 2041(6) 734(3) 71(2) C(5) 3138(7) 2467(5) 1077(3) 81(2) C(6) 2351(5) 471(4) 2538(2) 58(2) C(7) 2736(5) 1527(5) 2716(2) 67(2) C(8) 1955(6) 2302(5) 2486(3) 77(2) C(9) 1077(5) 1728(5) 2148(2) 66(2) C(10) 1319(5) 597(4) 2184(2) 49(1) C(11) 682(4) -319(4) 1873(2) 46(1) C(12) -258(5) -134(5) 1438(2) 66(2) C(13) -796(4) -997(5) 1132(2) 64(2) C(14) -434(5) -2089(5) 1246(2) 53(1) C(15) -916(5) -3036(5) 951(2) 65(2) C(16) -457(5) -4065(5) 1102(3) 79(2) C(17) 469(5) -4195(4) 1548(2) 62(2) C(18) 927(4) -3247(5) 1829(2) 50(1) C(19) 522(4) -2185(4) 1692(2) 44(1) C(20) 7476(5) 3321(4) 5371(3) 65(2) C(21) 8381(6) 2912(5) 5079(3) 78(2) C(22) 8894(5) 2164(5) 5499(3) 82(2) C(23) 8357(5) 2057(5) 6078(3) 74(2) C(24) 7480(5) 2766(5) 6005(3) 71(2) C(25) 6975(5) 860(4) 4338(2) 59(2) C(26) 7404(5) 122(4) 4839(3) 75(2) C(27) 6775(6) 127(5) 5380(3) 82(2) C(28) 5962(5) 886(5) 5236(2) 68(2) C(29) 6046(4) 1364(4) 4578(2) 55(1) C(30) 5405(4) 2216(4) 4223(2) 45(1) C(31) 4599(5) 2783(5) 4541(3) 68(2) C(32) 4016(4) 3580(5) 4210(3) 66(2) C(33) 4205(4) 3898(4) 3539(3) 52(1) C(34) 3660(4) 4722(4) 3127(3) 62(2) C(35) 3937(5) 4939(4) 2504(3) 65(2) C(36) 4742(5) 4361(4) 2234(3) 66(2) C(37) 5289(4) 3544(4) 2603(2) 48(1) C(38) 5027(4) 3288(4) 3265(2) 43(1) ________________________________________________________________ Table 4. Bond lengths [A] and angles [deg] for 95SRC210. _____________________________________________________________ Fe(1)-C(1) 2.028(6) Fe(1)-C(3) 2.027(5) Fe(1)-C(9) 2.028(5) Fe(1)-C(7) 2.029(5) Fe(1)-C(4) 2.031(5) Fe(1)-C(5) 2.033(5) Fe(1)-C(8) 2.031(5) Fe(1)-C(10) 2.032(5) Fe(1)-C(2) 2.038(5) Fe(1)-C(6) 2.040(4) Fe(2)-C(28) 2.008(6) Fe(2)-C(26) 2.014(5) Fe(2)-C(27) 2.025(5) Fe(2)-C(24) 2.025(5) Fe(2)-C(22) 2.030(6) Fe(2)-C(23) 2.029(5) Fe(2)-C(21) 2.031(5) Fe(2)-C(25) 2.039(5) Fe(2)-C(20) 2.043(5) Fe(2)-C(29) 2.049(5) N(1)-C(11) 1.324(5) N(1)-C(19) 1.345(6) N(2)-C(30) 1.315(5) N(2)-C(38) 1.364(5) O(1)-C(18) 1.370(5) O(2)-C(37) 1.334(5) C(1)-C(5) 1.394(8) C(1)-C(2) 1.408(8) C(2)-C(3) 1.404(8) C(3)-C(4) 1.385(7) C(4)-C(5) 1.424(8) C(6)-C(7) 1.401(6) C(6)-C(10) 1.421(6) C(7)-C(8) 1.404(7) C(8)-C(9) 1.417(7) C(9)-C(10) 1.403(7) C(10)-C(11) 1.468(6) C(11)-C(12) 1.411(7) C(12)-C(13) 1.356(7) C(13)-C(14) 1.410(7) C(14)-C(15) 1.398(7) C(14)-C(19) 1.424(6) C(15)-C(16) 1.394(7) C(16)-C(17) 1.399(7) C(17)-C(18) 1.377(6) C(18)-C(19) 1.400(6) C(20)-C(21) 1.419(7) C(20)-C(24) 1.421(6) C(21)-C(22) 1.350(7) C(22)-C(23) 1.393(7) C(23)-C(24) 1.395(7) C(25)-C(26) 1.402(6) C(25)-C(29) 1.442(6) C(26)-C(27) 1.394(7) C(27)-C(28) 1.385(7) C(28)-C(29) 1.437(6) C(29)-C(30) 1.448(6) C(30)-C(31) 1.424(6) C(31)-C(32) 1.343(6) C(32)-C(33) 1.426(6) C(33)-C(34) 1.421(6) C(33)-C(38) 1.423(6) C(34)-C(35) 1.339(6) C(35)-C(36) 1.383(7) C(36)-C(37) 1.373(6) C(37)-C(38) 1.417(6) C(1)-Fe(1)-C(3) 68.4(2) C(1)-Fe(1)-C(9) 163.8(3) C(3)-Fe(1)-C(9) 119.0(3) C(1)-Fe(1)-C(7) 108.2(2) C(3)-Fe(1)-C(7) 164.4(3) C(9)-Fe(1)-C(7) 68.6(2) C(1)-Fe(1)-C(4) 68.5(2) C(3)-Fe(1)-C(4) 39.9(2) C(9)-Fe(1)-C(4) 107.1(2) C(7)-Fe(1)-C(4) 154.6(3) C(1)-Fe(1)-C(5) 40.2(2) C(3)-Fe(1)-C(5) 67.8(2) C(9)-Fe(1)-C(5) 126.5(3) C(7)-Fe(1)-C(5) 120.2(3) C(4)-Fe(1)-C(5) 41.0(2) C(1)-Fe(1)-C(8) 126.6(3) C(3)-Fe(1)-C(8) 153.7(3) C(9)-Fe(1)-C(8) 40.9(2) C(7)-Fe(1)-C(8) 40.5(2) C(4)-Fe(1)-C(8) 119.9(3) C(5)-Fe(1)-C(8) 108.4(2) C(1)-Fe(1)-C(10) 154.7(3) C(3)-Fe(1)-C(10) 107.9(2) C(9)-Fe(1)-C(10) 40.4(2) C(7)-Fe(1)-C(10) 68.2(2) C(4)-Fe(1)-C(10) 125.7(3) C(5)-Fe(1)-C(10) 163.7(3) C(8)-Fe(1)-C(10) 68.0(2) C(1)-Fe(1)-C(2) 40.5(2) C(3)-Fe(1)-C(2) 40.4(2) C(9)-Fe(1)-C(2) 153.8(3) C(7)-Fe(1)-C(2) 127.2(3) C(4)-Fe(1)-C(2) 67.6(2) C(5)-Fe(1)-C(2) 67.4(2) C(8)-Fe(1)-C(2) 164.3(4) C(10)-Fe(1)-C(2) 120.3(3) C(1)-Fe(1)-C(6) 120.1(3) C(3)-Fe(1)-C(6) 127.0(2) C(9)-Fe(1)-C(6) 68.5(2) C(7)-Fe(1)-C(6) 40.3(2) C(4)-Fe(1)-C(6) 163.5(3) C(5)-Fe(1)-C(6) 154.2(3) C(8)-Fe(1)-C(6) 67.9(2) C(10)-Fe(1)-C(6) 40.9(2) C(2)-Fe(1)-C(6) 108.8(2) C(28)-Fe(2)-C(26) 68.0(3) C(28)-Fe(2)-C(27) 40.2(2) C(26)-Fe(2)-C(27) 40.4(2) C(28)-Fe(2)-C(24) 107.5(2) C(26)-Fe(2)-C(24) 154.7(2) C(27)-Fe(2)-C(24) 120.1(2) C(28)-Fe(2)-C(22) 163.0(3) C(26)-Fe(2)-C(22) 109.1(3) C(27)-Fe(2)-C(22) 126.9(3) C(24)-Fe(2)-C(22) 67.5(2) C(28)-Fe(2)-C(23) 125.6(2) C(26)-Fe(2)-C(23) 120.7(2) C(27)-Fe(2)-C(23) 108.3(2) C(24)-Fe(2)-C(23) 40.3(2) C(22)-Fe(2)-C(23) 40.2(2) C(28)-Fe(2)-C(21) 156.1(3) C(26)-Fe(2)-C(21) 126.5(3) C(27)-Fe(2)-C(21) 162.8(3) C(24)-Fe(2)-C(21) 67.6(2) C(22)-Fe(2)-C(21) 38.8(2) C(23)-Fe(2)-C(21) 66.8(2) C(28)-Fe(2)-C(25) 68.9(2) C(26)-Fe(2)-C(25) 40.5(2) C(27)-Fe(2)-C(25) 68.3(2) C(24)-Fe(2)-C(25) 163.4(2) C(22)-Fe(2)-C(25) 120.7(2) C(23)-Fe(2)-C(25) 154.9(3) C(21)-Fe(2)-C(25) 108.8(2) C(28)-Fe(2)-C(20) 120.0(3) C(26)-Fe(2)-C(20) 163.3(2) C(27)-Fe(2)-C(20) 154.7(3) C(24)-Fe(2)-C(20) 40.9(2) C(22)-Fe(2)-C(20) 67.6(2) C(23)-Fe(2)-C(20) 68.2(2) C(21)-Fe(2)-C(20) 40.8(2) C(25)-Fe(2)-C(20) 125.8(2) C(28)-Fe(2)-C(29) 41.5(2) C(26)-Fe(2)-C(29) 68.9(2) C(27)-Fe(2)-C(29) 68.9(2) C(24)-Fe(2)-C(29) 125.3(2) C(22)-Fe(2)-C(29) 154.8(2) C(23)-Fe(2)-C(29) 162.8(2) C(21)-Fe(2)-C(29) 120.8(2) C(25)-Fe(2)-C(29) 41.3(2) C(20)-Fe(2)-C(29) 106.6(2) C(11)-N(1)-C(19) 118.6(4) C(30)-N(2)-C(38) 118.8(4) C(5)-C(1)-C(2) 107.4(6) C(5)-C(1)-Fe(1) 70.1(3) C(2)-C(1)-Fe(1) 70.1(4) C(3)-C(2)-C(1) 108.2(6) C(3)-C(2)-Fe(1) 69.4(3) C(1)-C(2)-Fe(1) 69.4(3) C(4)-C(3)-C(2) 108.5(6) C(4)-C(3)-Fe(1) 70.2(3) C(2)-C(3)-Fe(1) 70.2(3) C(3)-C(4)-C(5) 107.5(6) C(3)-C(4)-Fe(1) 69.9(3) C(5)-C(4)-Fe(1) 69.5(3) C(1)-C(5)-C(4) 108.3(6) C(1)-C(5)-Fe(1) 69.7(3) C(4)-C(5)-Fe(1) 69.4(3) C(7)-C(6)-C(10) 107.6(5) C(7)-C(6)-Fe(1) 69.5(3) C(10)-C(6)-Fe(1) 69.3(3) C(6)-C(7)-C(8) 108.3(5) C(6)-C(7)-Fe(1) 70.3(3) C(8)-C(7)-Fe(1) 69.9(3) C(7)-C(8)-C(9) 108.3(5) C(7)-C(8)-Fe(1) 69.7(3) C(9)-C(8)-Fe(1) 69.5(3) C(10)-C(9)-C(8) 107.4(5) C(10)-C(9)-Fe(1) 70.0(3) C(8)-C(9)-Fe(1) 69.7(3) C(9)-C(10)-C(6) 108.3(5) C(9)-C(10)-C(11) 127.5(6) C(6)-C(10)-C(11) 124.0(5) C(9)-C(10)-Fe(1) 69.6(3) C(6)-C(10)-Fe(1) 69.9(3) C(11)-C(10)-Fe(1) 122.7(3) N(1)-C(11)-C(12) 121.3(5) N(1)-C(11)-C(10) 116.9(5) C(12)-C(11)-C(10) 121.8(5) C(13)-C(12)-C(11) 120.2(5) C(12)-C(13)-C(14) 120.8(5) C(15)-C(14)-C(13) 125.6(6) C(15)-C(14)-C(19) 119.7(6) C(13)-C(14)-C(19) 114.7(5) C(16)-C(15)-C(14) 119.4(6) C(15)-C(16)-C(17) 122.5(5) C(18)-C(17)-C(16) 116.8(5) O(1)-C(18)-C(17) 119.2(5) O(1)-C(18)-C(19) 116.9(5) C(17)-C(18)-C(19) 123.9(5) N(1)-C(19)-C(18) 117.7(5) N(1)-C(19)-C(14) 124.5(5) C(18)-C(19)-C(14) 117.7(5) C(21)-C(20)-C(24) 105.2(5) C(21)-C(20)-Fe(2) 69.1(3) C(24)-C(20)-Fe(2) 68.9(3) C(22)-C(21)-C(20) 109.8(5) C(22)-C(21)-Fe(2) 70.6(4) C(20)-C(21)-Fe(2) 70.1(3) C(21)-C(22)-C(23) 109.0(6) C(21)-C(22)-Fe(2) 70.6(4) C(23)-C(22)-Fe(2) 69.9(3) C(24)-C(23)-C(22) 107.7(5) C(24)-C(23)-Fe(2) 69.7(3) C(22)-C(23)-Fe(2) 70.0(3) C(23)-C(24)-C(20) 108.4(5) C(23)-C(24)-Fe(2) 70.0(3) C(20)-C(24)-Fe(2) 70.2(3) C(26)-C(25)-C(29) 107.9(5) C(26)-C(25)-Fe(2) 68.8(3) C(29)-C(25)-Fe(2) 69.7(3) C(27)-C(26)-C(25) 109.3(6) C(27)-C(26)-Fe(2) 70.2(3) C(25)-C(26)-Fe(2) 70.7(3) C(28)-C(27)-C(26) 108.1(5) C(28)-C(27)-Fe(2) 69.2(3) C(26)-C(27)-Fe(2) 69.4(3) C(27)-C(28)-C(29) 109.5(5) C(27)-C(28)-Fe(2) 70.6(4) C(29)-C(28)-Fe(2) 70.8(3) C(28)-C(29)-C(25) 105.2(5) C(28)-C(29)-C(30) 129.6(5) C(25)-C(29)-C(30) 125.1(4) C(28)-C(29)-Fe(2) 67.7(3) C(25)-C(29)-Fe(2) 69.0(3) C(30)-C(29)-Fe(2) 124.7(3) N(2)-C(30)-C(31) 120.9(5) N(2)-C(30)-C(29) 117.9(4) C(31)-C(30)-C(29) 121.2(5) C(32)-C(31)-C(30) 120.8(5) C(31)-C(32)-C(33) 120.9(5) C(34)-C(33)-C(38) 118.4(5) C(34)-C(33)-C(32) 127.4(5) C(38)-C(33)-C(32) 114.2(5) C(35)-C(34)-C(33) 120.6(5) C(34)-C(35)-C(36) 121.7(5) C(37)-C(36)-C(35) 120.6(5) O(2)-C(37)-C(36) 122.2(4) O(2)-C(37)-C(38) 117.9(5) C(36)-C(37)-C(38) 119.8(5) N(2)-C(38)-C(37) 116.6(4) N(2)-C(38)-C(33) 124.5(4) C(37)-C(38)-C(33) 118.9(5) _____________________________________________________________ Symmetry transformations used to generate equivalent atoms: Table 5. Anisotropic displacement parameters (A^2 x 10^3) for 95SRC210. 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) 59(1) 51(1) 41(1) 0(1) 11(1) -1(1) Fe(2) 58(1) 47(1) 36(1) 0(1) 3(1) -6(1) N(1) 45(3) 47(3) 38(2) -1(2) 2(2) -8(2) N(2) 38(3) 48(3) 38(2) 1(2) 0(2) 3(2) O(1) 67(3) 66(2) 77(2) -5(2) -9(2) 7(2) O(2) 72(3) 82(3) 50(2) 10(2) 14(2) 22(2) C(1) 60(5) 154(7) 57(4) 15(5) 16(3) 21(6) C(2) 133(8) 74(5) 51(4) 2(4) 41(4) 37(5) C(3) 70(5) 88(5) 40(3) -6(3) 2(3) -6(4) C(4) 95(6) 73(5) 47(3) 17(3) 17(4) 27(4) C(5) 108(7) 82(5) 58(4) 2(4) 25(4) -20(5) C(6) 81(5) 54(4) 40(3) 3(3) 2(3) -20(3) C(7) 78(5) 81(5) 43(3) -10(3) 10(3) -20(4) C(8) 123(7) 49(4) 65(4) -12(3) 40(4) -9(4) C(9) 74(5) 61(4) 66(3) -6(3) 27(3) -1(4) C(10) 53(4) 50(4) 45(3) -1(3) 10(3) -4(3) C(11) 41(4) 57(4) 42(3) 3(3) 9(3) -1(3) C(12) 67(5) 67(4) 63(4) 13(3) 3(4) 5(4) C(13) 44(4) 84(5) 61(4) 9(3) -15(3) -4(4) C(14) 50(4) 67(4) 43(3) 0(3) 9(3) -15(3) C(15) 65(5) 81(4) 46(3) -1(3) -4(3) -22(4) C(16) 91(6) 83(5) 63(4) -16(4) 16(4) -44(4) C(17) 65(5) 56(4) 64(4) -4(3) 0(3) -12(3) C(18) 40(4) 70(4) 39(3) -4(3) 1(3) -7(3) C(19) 42(4) 52(4) 39(3) 6(3) 9(3) 4(3) C(20) 93(5) 42(3) 58(3) 0(3) 9(3) -10(3) C(21) 103(6) 65(4) 71(4) 1(3) 31(5) -24(4) C(22) 67(5) 91(5) 89(5) -16(4) 14(4) -10(4) C(23) 84(5) 69(4) 63(4) -6(3) -20(4) -1(4) C(24) 93(6) 64(4) 58(4) -15(3) 15(4) -10(4) C(25) 76(5) 47(3) 53(3) -5(3) -2(3) 0(3) C(26) 104(6) 50(4) 66(4) 3(3) -25(4) 16(4) C(27) 116(7) 61(4) 63(4) 24(3) -23(4) -29(4) C(28) 75(5) 79(4) 49(3) 14(3) -5(3) -20(4) C(29) 62(4) 58(4) 44(3) 4(3) 0(3) -10(3) C(30) 45(4) 45(3) 45(3) 0(3) 2(3) -4(3) C(31) 63(5) 90(5) 52(3) 0(3) 16(3) 0(4) C(32) 52(4) 83(4) 66(4) -21(3) 15(3) 13(4) C(33) 37(4) 58(4) 62(4) -17(3) 5(3) -7(3) C(34) 54(4) 41(3) 87(4) -9(3) -10(4) 24(3) C(35) 71(5) 45(4) 75(4) 8(3) -9(4) 6(3) C(36) 87(5) 55(4) 54(3) 10(3) 0(4) 0(4) C(37) 49(4) 52(3) 43(3) -3(3) 8(3) 8(3) C(38) 45(3) 32(3) 52(3) -7(2) 0(3) -2(3) _______________________________________________________________________ Table 6. Hydrogen coordinates ( x 10^4) and isotropic displacement parameters (A^2 x 10^3) for 95SRC210. ________________________________________________________________ x y z U(eq) ________________________________________________________________ H(1) 2020(3) -2709(3) 2403(2) 107 H(2) 6292(3) 2501(3) 2638(2) 101 H(1) 4480(5) 1626(8) 1510(3) 108 H(2) 3555(7) -102(5) 1077(3) 101 H(3) 1763(5) 415(6) 519(2) 79 H(4) 1591(6) 2452(6) 557(3) 85 H(5) 3292(7) 3209(5) 1158(3) 98 H(6) 2705(5) -193(4) 2634(2) 70 H(7) 3397(5) 1687(5) 2948(2) 81 H(8) 2005(6) 3063(5) 2544(3) 92 H(9) 454(5) 2042(5) 1941(2) 79 H(12) -508(5) 582(5) 1361(2) 79 H(13) -1413(4) -868(5) 843(2) 77 H(15) -1537(5) -2980(5) 656(2) 78 H(16) -779(5) -4690(5) 899(3) 94 H(17) 761(5) -4887(4) 1649(2) 74 H(20) 6986(5) 3841(4) 5188(3) 77 H(21) 8589(6) 3128(5) 4660(3) 94 H(22) 9507(5) 1781(5) 5415(3) 99 H(23) 8547(5) 1596(5) 6446(3) 89 H(24) 6984(5) 2859(5) 6317(3) 85 H(25) 7241(5) 1000(4) 3925(2) 71 H(26) 8013(5) -304(4) 4815(3) 91 H(27) 6882(6) -304(5) 5770(3) 99 H(28) 5442(5) 1060(5) 5520(2) 82 H(31) 4476(5) 2600(5) 4983(3) 81 H(32) 3483(4) 3930(5) 4423(3) 80 H(34) 3105(4) 5113(4) 3291(3) 74 H(35) 3580(5) 5493(4) 2247(3) 78 H(36) 4914(5) 4528(4) 1799(3) 79 ________________________________________________________________