Table 1. Crystal data and structure refinement for 94SRC126. Identification code 94SRC126 Empirical formula C22 H50 N2 P2 Se2 Zn Formula weight 627.87 Temperature 120(2) K Wavelength 0.71069 A Crystal system Monoclinic Space group P21/a Unit cell dimensions a = 15.815(5) A b = 11.848(8) A c = 16.041(5) A beta = 90.56(2) deg. Volume 3006(2) A^3 Z 4 Density (calculated) 1.388 Mg/m^3 Absorption coefficient 3.357 mm^-1 F(000) 1296 Crystal size 0.24 x 0.18 x 0.14 mm Theta range for data collection 2.14 to 25.05 deg. Index ranges -18<=h<=17, -12<=k<=12, -18<=l<=18 Reflections collected 11708 Independent reflections 4442 [R(int) = 0.0746] Refinement method Full-matrix least-squares on F^2 Data / restraints / parameters 4440 / 0 / 278 Goodness-of-fit on F^2 0.964 Final R indices [I>2sigma(I)] R1 = 0.0406, wR2 = 0.0955 R indices (all data) R1 = 0.0524, wR2 = 0.0983 Absolute structure parameter -10(10) Largest diff. peak and hole 0.808 and -0.496 e.A^-3 Table 2. Atomic coordinates ( x 10^4) and equivalent isotropic displacement parameters (A^2 x 10^3) for 94src126. U(eq) is defined as one third of the trace of the orthogonalized Uij tensor. ________________________________________________________________ x y z U(eq) ________________________________________________________________ Zn(1) 8170(1) 8867(1) 2472(1) 24(1) Se(1) 7279(1) 8892(1) 3779(1) 37(1) Se(2) 7544(1) 8148(1) 1110(1) 34(1) P(1) 7642(1) 10628(1) 3534(1) 25(1) P(2) 8634(1) 7093(1) 1402(1) 24(1) N(1) 8221(2) 10505(3) 2718(2) 24(1) N(2) 8998(2) 7655(3) 2249(2) 23(1) C(1) 8641(3) 11412(4) 2228(3) 35(1) C(2) 9590(3) 11205(5) 2204(3) 53(2) C(3) 8282(3) 11463(5) 1345(3) 49(1) C(4) 6654(3) 11467(4) 3339(3) 37(1) C(5) 6054(4) 11477(7) 4069(3) 86(2) C(6) 6849(3) 12678(5) 3057(4) 78(2) C(7) 6192(3) 10877(5) 2606(3) 55(2) C(8) 8258(3) 11159(4) 4468(3) 39(1) C(9) 8551(3) 12387(5) 4349(3) 56(2) C(10) 9037(4) 10390(6) 4545(4) 83(2) C(11) 7759(3) 11050(5) 5275(3) 50(1) C(12) 9748(3) 7284(4) 2752(3) 31(1) C(13) 10386(3) 8232(5) 2816(3) 48(1) C(14) 9488(3) 6914(5) 3617(3) 44(1) C(15) 8236(3) 5612(4) 1569(3) 36(1) C(16) 7621(3) 5694(5) 2291(3) 55(1) C(17) 8948(3) 4786(4) 1811(4) 57(2) C(18) 7768(4) 5148(5) 809(3) 73(2) C(19) 9403(3) 7198(4) 516(3) 36(1) C(20) 10203(3) 6504(5) 665(3) 54(2) C(21) 9635(4) 8466(5) 455(3) 59(2) C(22) 9000(3) 6840(6) -320(3) 63(2) ________________________________________________________________ Table 3. Selected bond lengths [A] and angles [deg] for 1. _____________________________________________________________ _____________________________________________________________ Symmetry transformations used to generate equivalent atoms: Table 4. Bond lengths [A] and angles [deg] for 94src126. _____________________________________________________________ Zn(1)-N(2) 1.980(3) Zn(1)-N(1) 1.982(4) Zn(1)-Se(2) 2.5372(9) Zn(1)-Se(1) 2.5377(9) Zn(1)-P(2) 2.816(2) Zn(1)-P(1) 2.825(2) Se(1)-P(1) 2.173(2) Se(2)-P(2) 2.1766(13) P(1)-N(1) 1.611(3) P(1)-C(4) 1.875(4) P(1)-C(8) 1.887(4) P(2)-N(2) 1.614(3) P(2)-C(19) 1.883(4) P(2)-C(15) 1.884(5) N(1)-C(1) 1.491(5) N(2)-C(12) 1.494(5) C(1)-C(2) 1.521(6) C(1)-C(3) 1.522(6) C(4)-C(5) 1.515(7) C(4)-C(6) 1.536(7) C(4)-C(7) 1.547(7) C(8)-C(11) 1.528(7) C(8)-C(10) 1.537(7) C(8)-C(9) 1.539(7) C(12)-C(13) 1.513(7) C(12)-C(14) 1.516(6) C(15)-C(16) 1.523(7) C(15)-C(18) 1.523(6) C(15)-C(17) 1.539(6) C(19)-C(20) 1.526(6) C(19)-C(22) 1.539(6) C(19)-C(21) 1.549(7) N(2)-Zn(1)-N(1) 136.16(13) N(2)-Zn(1)-Se(2) 81.58(9) N(1)-Zn(1)-Se(2) 121.01(9) N(2)-Zn(1)-Se(1) 122.10(10) N(1)-Zn(1)-Se(1) 81.16(9) Se(2)-Zn(1)-Se(1) 120.00(3) N(2)-Zn(1)-P(2) 33.99(9) N(1)-Zn(1)-P(2) 147.35(10) Se(2)-Zn(1)-P(2) 47.63(3) Se(1)-Zn(1)-P(2) 131.48(4) N(2)-Zn(1)-P(1) 147.71(9) N(1)-Zn(1)-P(1) 33.74(10) Se(2)-Zn(1)-P(1) 130.71(3) Se(1)-Zn(1)-P(1) 47.44(3) P(2)-Zn(1)-P(1) 177.92(3) P(1)-Se(1)-Zn(1) 73.22(4) P(2)-Se(2)-Zn(1) 72.92(4) N(1)-P(1)-C(4) 113.1(2) N(1)-P(1)-C(8) 112.5(2) C(4)-P(1)-C(8) 112.2(2) N(1)-P(1)-Se(1) 102.39(13) C(4)-P(1)-Se(1) 108.1(2) C(8)-P(1)-Se(1) 107.9(2) N(1)-P(1)-Zn(1) 43.09(13) C(4)-P(1)-Zn(1) 122.8(2) C(8)-P(1)-Zn(1) 124.9(2) Se(1)-P(1)-Zn(1) 59.34(4) N(2)-P(2)-C(19) 112.4(2) N(2)-P(2)-C(15) 112.4(2) C(19)-P(2)-C(15) 112.8(2) N(2)-P(2)-Se(2) 102.69(13) C(19)-P(2)-Se(2) 108.4(2) C(15)-P(2)-Se(2) 107.4(2) N(2)-P(2)-Zn(1) 43.29(12) C(19)-P(2)-Zn(1) 125.8(2) C(15)-P(2)-Zn(1) 121.3(2) Se(2)-P(2)-Zn(1) 59.45(4) C(1)-N(1)-P(1) 128.5(3) C(1)-N(1)-Zn(1) 128.2(3) P(1)-N(1)-Zn(1) 103.2(2) C(12)-N(2)-P(2) 127.5(3) C(12)-N(2)-Zn(1) 129.7(3) P(2)-N(2)-Zn(1) 102.7(2) N(1)-C(1)-C(2) 110.0(4) N(1)-C(1)-C(3) 110.7(4) C(2)-C(1)-C(3) 110.0(4) C(5)-C(4)-C(6) 110.5(5) C(5)-C(4)-C(7) 107.2(4) C(6)-C(4)-C(7) 107.0(4) C(5)-C(4)-P(1) 113.8(3) C(6)-C(4)-P(1) 112.0(3) C(7)-C(4)-P(1) 105.9(3) C(11)-C(8)-C(10) 107.6(4) C(11)-C(8)-C(9) 110.1(4) C(10)-C(8)-C(9) 109.1(5) C(11)-C(8)-P(1) 112.2(3) C(10)-C(8)-P(1) 105.8(3) C(9)-C(8)-P(1) 111.8(3) N(2)-C(12)-C(13) 110.1(4) N(2)-C(12)-C(14) 111.0(3) C(13)-C(12)-C(14) 109.9(4) C(16)-C(15)-C(18) 108.8(4) C(16)-C(15)-C(17) 108.6(4) C(18)-C(15)-C(17) 108.7(4) C(16)-C(15)-P(2) 105.4(3) C(18)-C(15)-P(2) 112.5(3) C(17)-C(15)-P(2) 112.6(3) C(20)-C(19)-C(22) 108.8(4) C(20)-C(19)-C(21) 109.6(4) C(22)-C(19)-C(21) 108.0(4) C(20)-C(19)-P(2) 112.8(3) C(22)-C(19)-P(2) 112.0(3) C(21)-C(19)-P(2) 105.5(3) _____________________________________________________________ Symmetry transformations used to generate equivalent atoms: Table 5. Anisotropic displacement parameters (A^2 x 10^3) for 94src126. 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 _______________________________________________________________________ Zn(1) 25(1) 20(1) 25(1) -3(1) 3(1) 1(1) Se(1) 47(1) 28(1) 36(1) 5(1) 19(1) 2(1) Se(2) 32(1) 34(1) 35(1) -7(1) -11(1) 7(1) P(1) 25(1) 24(1) 27(1) -5(1) 0(1) 4(1) P(2) 23(1) 24(1) 25(1) -4(1) 0(1) 1(1) N(1) 29(2) 19(2) 25(2) -3(1) -1(2) -1(2) N(2) 17(2) 27(2) 25(2) -4(2) 0(2) 1(1) C(1) 31(2) 32(3) 41(3) 0(2) 0(2) -6(2) C(2) 41(3) 60(4) 59(4) -1(3) 7(3) -19(3) C(3) 52(3) 51(4) 45(3) 11(2) 7(3) -8(3) C(4) 28(2) 35(3) 46(3) -3(2) -3(2) 10(2) C(5) 54(4) 153(7) 50(4) 5(4) 14(3) 60(4) C(6) 45(3) 34(4) 156(7) 11(4) -22(4) 11(3) C(7) 36(3) 66(4) 62(4) 4(3) -18(3) 3(3) C(8) 37(3) 53(3) 27(3) -17(2) -1(2) 11(2) C(9) 47(3) 83(5) 37(3) -23(3) 1(3) -33(3) C(10) 67(4) 118(6) 63(4) -46(4) -32(3) 48(4) C(11) 65(4) 50(4) 35(3) -13(2) -10(3) 0(3) C(12) 29(2) 31(3) 33(3) -2(2) -1(2) 10(2) C(13) 28(3) 66(4) 47(3) 1(3) -20(2) -3(3) C(14) 46(3) 55(4) 31(3) 10(2) -9(2) 4(3) C(15) 37(3) 24(3) 46(3) -7(2) 2(2) -2(2) C(16) 49(3) 40(3) 75(4) -2(3) 23(3) -12(3) C(17) 59(3) 24(3) 87(4) 1(3) 11(3) 5(2) C(18) 99(5) 50(4) 71(4) -10(3) -17(4) -40(4) C(19) 33(3) 50(3) 26(2) -14(2) 4(2) 3(2) C(20) 32(3) 84(5) 46(3) -15(3) 14(2) 3(3) C(21) 78(4) 57(4) 44(3) -3(3) 29(3) -22(3) C(22) 55(3) 105(6) 30(3) -22(3) -2(3) 8(3) _______________________________________________________________________ Table 6. Hydrogen coordinates ( x 10^4) and isotropic displacement parameters (A^2 x 10^3) for 94src126. ________________________________________________________________ x y z U(iso) ________________________________________________________________ H(1) 8539(3) 12139(4) 2502(3) 42 H(2A) 9854(4) 11782(16) 1878(18) 80 H(2B) 9697(3) 10481(12) 1958(19) 80 H(2C) 9817(4) 11220(29) 2761(4) 80 H(3A) 8553(16) 12061(19) 1044(7) 74 H(3B) 7685(5) 11603(30) 1366(3) 74 H(3C) 8382(20) 10758(11) 1069(8) 74 H(5A) 6274(17) 11962(32) 4499(14) 129 H(5B) 5995(24) 10725(9) 4283(20) 129 H(5C) 5511(10) 11751(42) 3887(8) 129 H(6A) 7232(21) 12658(5) 2597(17) 117 H(6B) 7102(24) 13089(11) 3510(8) 117 H(6C) 6334(5) 13043(13) 2887(25) 117 H(7A) 6570(8) 10803(28) 2145(8) 82 H(7B) 5711(14) 11319(16) 2439(15) 82 H(7C) 6007(20) 10142(13) 2778(7) 82 H(9A) 8071(4) 12881(6) 4365(20) 83 H(9B) 8825(18) 12459(8) 3821(9) 83 H(9C) 8941(16) 12585(10) 4788(12) 83 H(10A) 8859(4) 9617(7) 4573(30) 124 H(10B) 9350(17) 10580(29) 5041(17) 124 H(10C) 9390(15) 10493(30) 4067(16) 124 H(11A) 7509(17) 10312(10) 5303(10) 75 H(11B) 7321(14) 11611(18) 5285(10) 75 H(11C) 8132(5) 11157(29) 5744(3) 75 H(12) 10013(3) 6643(4) 2471(3) 37 H(13A) 10863(9) 7989(10) 3145(16) 71 H(13B) 10130(6) 8875(10) 3076(17) 71 H(13C) 10572(15) 8435(18) 2268(3) 71 H(14A) 9982(3) 6730(26) 3941(7) 66 H(14B) 9129(16) 6263(16) 3575(3) 66 H(14C) 9187(17) 7516(10) 3884(8) 66 H(16A) 7905(7) 6016(27) 2767(7) 82 H(16B) 7420(17) 4953(6) 2429(14) 82 H(16C) 7152(11) 6164(23) 2133(8) 82 H(17A) 9325(13) 4697(24) 1350(9) 86 H(17B) 8708(4) 4067(10) 1951(22) 86 H(17C) 9256(14) 5078(15) 2283(14) 86 H(18A) 8165(5) 4997(34) 374(10) 110 H(18B) 7361(19) 5693(16) 617(16) 110 H(18C) 7483(23) 4463(20) 957(8) 110 H(20A) 10458(12) 6719(22) 1186(11) 81 H(20B) 10594(9) 6639(23) 221(12) 81 H(20C) 10061(4) 5717(6) 679(22) 81 H(21A) 9907(20) 8702(9) 964(9) 89 H(21B) 9131(4) 8902(6) 366(22) 89 H(21C) 10012(18) 8579(7) -3(14) 89 H(22A) 8494(15) 7270(24) -418(12) 95 H(22B) 8863(23) 6051(9) -302(9) 95 H(22C) 9391(11) 6976(32) -763(4) 95 ________________________________________________________________