Table 1. Crystal data and structure refinement for 94SRC129. Identification code 92SRC129 Empirical formula C22 H50 Mn N2 P2 Te2 Formula weight 714.72 Temperature 293(2) K Wavelength 0.71069 A Crystal system Monoclinic. Space group P21/c. Unit cell dimensions a = 16.209(12) A b = 11.871(12) A c = 15.901(7) A beta = 90 deg (approx.) Volume 3060(4) A^3 Z 4 Density (calculated) 1.552 Mg/m^3 Absorption coefficient 2.416 mm^-1 F(000) 1420 Crystal size 0.24 x 0.2 x 0.14 mm Theta range for data collection 2.13 to 25.32 deg. Index ranges -12<=h<=14, -13<=k<=12, -18<=l<=9 Reflections collected 7308 Independent reflections 3923 [R(int) = 0.0571] Refinement method Full-matrix least-squares on F^2 Data / restraints / parameters 3900 / 12 / 272 Goodness-of-fit on F^2 0.931 Final R indices [I>2sigma(I)] R1 = 0.0882, wR2 = 0.2438 R indices (all data) R1 = 0.1254, wR2 = 0.3072 Largest diff. peak and hole 2.705 and -1.393 e.A^-3 Table 2. Atomic coordinates ( x 10^4) and equivalent isotropic displacement parameters (A^2 x 10^3) for 94src129. U(eq) is defined as one third of the trace of the orthogonalized Uij tensor. ________________________________________________________________ x y z U(eq) ________________________________________________________________ Te(1) 6092(1) 1900(1) 7554(1) 82(1) Te(2) 8820(1) 999(1) 7270(1) 92(1) Mn(1) 7482(1) 1128(1) 8156(1) 26(1) P(1) 6406(1) 2929(2) 8643(2) 26(1) P(2) 8541(1) -689(2) 7648(2) 26(1) N(1) 7263(4) 2381(6) 8996(4) 25(2) N(2) 7719(4) -549(6) 8215(5) 25(2) C(1) 7760(6) 2784(9) 9745(7) 47(3) C(2) 7833(8) 1828(13) 10371(7) 73(4) C(3) 8599(7) 3127(14) 9475(8) 72(4) C(4) 5548(6) 2795(9) 9431(7) 47(2) C(5) 5490(7) 1605(12) 9661(10) 79(4) C(6) 5657(8) 3474(14) 10197(8) 83(5) C(7) 4701(6) 3121(14) 9021(9) 83(5) C(8) 6558(6) 4390(9) 8232(7) 47(2) C(9) 6778(9) 5176(11) 8917(10) 87(5) C(10) 5770(9) 4811(12) 7809(11) 91(5) C(11) 7253(8) 4313(10) 7632(8) 71(4) C(12) 7238(6) -1441(8) 8640(7) 44(3) C(13) 6392(7) -1522(11) 8243(10) 74(4) C(14) 7168(8) -1265(13) 9510(9) 83(5) C(15) 8372(6) -1526(10) 6667(6) 44(3) C(16) 7668(8) -949(12) 6177(8) 74(4) C(17) 9030(11) -1480(16) 6075(11) 124(7) C(18) 8130(12) -2704(11) 6862(10) 109(6) C(19) 9443(6) -1226(10) 8285(7) 50(3) C(20) 10265(7) -1174(11) 7787(10) 69(4) C(21) 9330(7) -2400(14) 8575(8) 75(5) C(22) 9505(9) -442(16) 9020(10) 125(6) ________________________________________________________________ Table 3. Selected bond lengths [A] and angles [deg] for 94src129. _____________________________________________________________ _____________________________________________________________ Symmetry transformations used to generate equivalent atoms: Table 4. Bond lengths [A] and angles [deg] for 94src129. _____________________________________________________________ Te(1)-P(1) 2.179(3) Te(1)-Mn(1) 2.613(2) Te(2)-P(2) 2.140(3) Te(2)-Mn(1) 2.589(2) Mn(1)-N(1) 2.031(7) Mn(1)-N(2) 2.030(7) Mn(1)-P(1) 2.866(3) Mn(1)-P(2) 2.872(3) P(1)-N(1) 1.632(7) P(1)-C(8) 1.870(12) P(1)-C(4) 1.878(11) P(2)-N(2) 1.617(7) P(2)-C(15) 1.869(10) P(2)-C(19) 1.890(10) N(1)-C(1) 1.516(12) N(2)-C(12) 1.478(12) C(1)-C(3) 1.48(2) C(1)-C(2) 1.51(2) C(4)-C(5) 1.46(2) C(4)-C(6) 1.47(2) C(4)-C(7) 1.57(2) C(8)-C(9) 1.48(2) C(8)-C(11) 1.48(2) C(8)-C(10) 1.53(2) C(12)-C(14) 1.40(2) C(12)-C(13) 1.51(2) C(15)-C(17) 1.42(2) C(15)-C(18) 1.48(2) C(15)-C(16) 1.54(2) C(19)-C(21) 1.48(2) C(19)-C(22) 1.50(2) C(19)-C(20) 1.55(2) P(1)-Te(1)-Mn(1) 72.83(8) P(2)-Te(2)-Mn(1) 74.11(8) N(1)-Mn(1)-N(2) 136.2(3) N(1)-Mn(1)-Te(2) 123.2(2) N(2)-Mn(1)-Te(2) 79.0(2) N(1)-Mn(1)-Te(1) 80.4(2) N(2)-Mn(1)-Te(1) 121.6(2) Te(2)-Mn(1)-Te(1) 122.94(7) N(1)-Mn(1)-P(1) 33.8(2) N(2)-Mn(1)-P(1) 146.5(2) Te(2)-Mn(1)-P(1) 134.48(8) Te(1)-Mn(1)-P(1) 46.59(6) N(1)-Mn(1)-P(2) 147.1(2) N(2)-Mn(1)-P(2) 33.2(2) Te(2)-Mn(1)-P(2) 45.76(6) Te(1)-Mn(1)-P(2) 132.50(8) P(1)-Mn(1)-P(2) 179.08(8) N(1)-P(1)-C(8) 112.2(4) N(1)-P(1)-C(4) 111.5(4) C(8)-P(1)-C(4) 114.2(5) N(1)-P(1)-Te(1) 104.3(3) C(8)-P(1)-Te(1) 105.9(4) C(4)-P(1)-Te(1) 108.0(4) N(1)-P(1)-Mn(1) 43.8(3) C(8)-P(1)-Mn(1) 121.1(3) C(4)-P(1)-Mn(1) 124.6(3) Te(1)-P(1)-Mn(1) 60.57(7) N(2)-P(2)-C(15) 113.5(4) N(2)-P(2)-C(19) 111.9(4) C(15)-P(2)-C(19) 112.4(5) N(2)-P(2)-Te(2) 103.6(3) C(15)-P(2)-Te(2) 107.1(4) C(19)-P(2)-Te(2) 107.6(4) N(2)-P(2)-Mn(1) 43.5(3) C(15)-P(2)-Mn(1) 123.1(3) C(19)-P(2)-Mn(1) 124.4(4) Te(2)-P(2)-Mn(1) 60.13(8) C(1)-N(1)-P(1) 126.6(6) C(1)-N(1)-Mn(1) 130.9(5) P(1)-N(1)-Mn(1) 102.4(4) C(12)-N(2)-P(2) 128.0(6) C(12)-N(2)-Mn(1) 128.6(6) P(2)-N(2)-Mn(1) 103.3(4) C(3)-C(1)-C(2) 108.9(10) C(3)-C(1)-N(1) 110.3(9) C(2)-C(1)-N(1) 108.8(9) C(5)-C(4)-C(6) 109.3(12) C(5)-C(4)-C(7) 106.6(10) C(6)-C(4)-C(7) 108.2(10) C(5)-C(4)-P(1) 107.3(8) C(6)-C(4)-P(1) 114.7(9) C(7)-C(4)-P(1) 110.5(8) C(9)-C(8)-C(11) 109.3(11) C(9)-C(8)-C(10) 108.6(11) C(11)-C(8)-C(10) 111.9(11) C(9)-C(8)-P(1) 111.1(9) C(11)-C(8)-P(1) 105.6(8) C(10)-C(8)-P(1) 110.3(8) C(14)-C(12)-N(2) 112.8(10) C(14)-C(12)-C(13) 110.3(10) N(2)-C(12)-C(13) 109.4(9) C(17)-C(15)-C(18) 111.8(12) C(17)-C(15)-C(16) 101.7(12) C(18)-C(15)-C(16) 109.2(11) C(17)-C(15)-P(2) 114.9(9) C(18)-C(15)-P(2) 111.4(9) C(16)-C(15)-P(2) 107.1(8) C(21)-C(19)-C(22) 110.6(12) C(21)-C(19)-C(20) 107.6(9) C(22)-C(19)-C(20) 108.4(11) C(21)-C(19)-P(2) 112.9(8) C(22)-C(19)-P(2) 105.1(8) C(20)-C(19)-P(2) 112.2(8) ____________________________________________________________ Symmetry transformations used to generate equivalent atoms: Table 5. Anisotropic displacement parameters (A^2 x 10^3) for 94src129. 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 _______________________________________________________________________ Te(1) 89(1) 78(1) 80(1) -19(1) -25(1) 15(1) Te(2) 94(1) 59(1) 123(1) -1(1) 42(1) -7(1) Mn(1) 25(1) 22(1) 32(1) -2(1) 3(1) 6(1) P(1) 24(1) 30(1) 25(1) -2(1) -4(1) 10(1) P(2) 25(1) 25(1) 28(1) -3(1) -2(1) 6(1) N(1) 22(4) 31(4) 22(4) -4(3) -5(3) 14(3) N(2) 25(4) 18(4) 32(4) -2(3) 1(3) 2(3) C(1) 35(6) 61(7) 44(6) -34(5) -21(5) 14(5) C(2) 64(8) 117(11) 36(6) 15(7) -26(6) 13(8) C(3) 41(7) 114(12) 62(9) 1(8) -10(7) -21(7) C(4) 36(4) 50(5) 54(5) 3(4) -1(4) 13(3) C(5) 39(7) 108(11) 90(10) 36(8) 35(7) 0(7) C(6) 91(9) 124(12) 34(7) -8(8) 18(7) 37(9) C(7) 27(7) 148(14) 75(10) -12(9) -2(7) 35(7) C(8) 36(4) 50(5) 54(5) 3(4) -1(4) 13(3) C(9) 119(11) 44(8) 97(11) -18(8) 5(9) 6(8) C(10) 106(11) 55(9) 113(13) 14(8) -29(9) 17(8) C(11) 107(10) 45(7) 60(8) 16(6) 6(8) -21(7) C(12) 39(6) 30(5) 63(7) 24(5) 10(6) 11(4) C(13) 42(7) 54(7) 126(12) 17(8) 10(8) -20(6) C(14) 64(8) 105(11) 79(10) 53(8) 34(7) 2(7) C(15) 36(6) 60(7) 36(6) -24(5) -7(5) -2(5) C(16) 88(9) 76(9) 58(8) -2(7) -41(7) -7(7) C(17) 155(15) 137(14) 79(10) -82(10) 30(11) -25(12) C(18) 221(18) 27(7) 78(11) -23(7) -2(12) 0(9) C(19) 27(6) 78(8) 45(6) -11(6) -25(5) 31(5) C(20) 35(7) 67(8) 105(11) 2(8) 9(7) 8(6) C(21) 30(7) 138(13) 58(8) 31(8) -3(6) 38(7) C(22) 109(10) 179(15) 87(10) -84(10) -66(8) 89(10) _______________________________________________________________________ Table 6. Hydrogen coordinates ( x 10^4) and isotropic displacement parameters (A^2 x 10^3) for 94src129. ________________________________________________________________ x y z U(eq) ________________________________________________________________ H(1) 7480(6) 3425(9) 10009(7) 56 H(2A) 7836(54) 1122(13) 10077(8) 109 H(2B) 7373(30) 1849(45) 10751(35) 109 H(2C) 8337(28) 1907(43) 10683(39) 109 H(3A) 8577(12) 3865(36) 9230(57) 109 H(3B) 8804(25) 2599(47) 9068(47) 109 H(3C) 8960(16) 3137(82) 9954(13) 109 H(5A) 5183(50) 1208(19) 9239(30) 118 H(5B) 5215(52) 1536(13) 10193(29) 118 H(5C) 6034(7) 1291(24) 9702(59) 118 H(6A) 5659(61) 4259(15) 10052(11) 125 H(6B) 6171(30) 3281(62) 10459(35) 125 H(6C) 5211(35) 3325(63) 10579(27) 125 H(7A) 4694(26) 3914(22) 8902(62) 125 H(7B) 4261(8) 2943(85) 9403(29) 125 H(7C) 4629(31) 2707(69) 8508(36) 125 H(9A) 6331(28) 5218(67) 9311(35) 130 H(9B) 6881(62) 5909(24) 8686(12) 130 H(9C) 7264(38) 4910(47) 9198(42) 130 H(10A) 5844(27) 5577(35) 7633(69) 137 H(10B) 5320(17) 4770(95) 8201(25) 137 H(10C) 5650(41) 4349(64) 7329(45) 137 H(11A) 7218(32) 4920(45) 7234(35) 106 H(11B) 7227(33) 3607(34) 7339(41) 106 H(11C) 7766(8) 4363(77) 7933(10) 106 H(12) 7522(6) -2160(8) 8551(7) 53 H(13A) 6083(23) -2111(58) 8512(44) 111 H(13B) 6448(7) -1688(84) 7655(17) 111 H(13C) 6107(25) -819(30) 8311(57) 111 H(14A) 6807(49) -1823(52) 9747(14) 124 H(14B) 6944(58) -529(34) 9613(9) 124 H(14C) 7702(12) -1323(85) 9766(13) 124 H(16A) 7588(39) -199(30) 6390(40) 111 H(16B) 7168(16) -1373(45) 6246(49) 111 H(16C) 7808(26) -914(71) 5591(12) 111 H(17A) 9269(61) -740(39) 6079(68) 186 H(17B) 8821(20) -1642(125) 5523(17) 186 H(17C) 9442(44) -2026(86) 6222(54) 186 H(18A) 7578(30) -2837(33) 6667(70) 163 H(18B) 8155(74) -2822(32) 7459(12) 163 H(18C) 8501(48) -3214(11) 6586(64) 163 H(20A) 10714(9) -1052(75) 8170(12) 103 H(20B) 10242(22) -567(47) 7390(40) 103 H(20C) 10347(27) -1872(29) 7494(45) 103 H(21A) 8800(24) -2474(22) 8840(50) 113 H(21B) 9755(33) -2588(28) 8971(42) 113 H(21C) 9360(53) -2901(15) 8102(11) 113 H(22A) 9668(89) 291(36) 8828(15) 187 H(22B) 9907(69) -723(68) 9410(46) 187 H(22C) 8978(27) -391(100) 9294(57) 187 ________________________________________________________________