Table 1. Crystal data and structure refinement for 96src282. Identification code 96src282 Empirical formula C30 H26 Cl4 Ni2 P2 Formula weight 707.67 Temperature 293(2) K Wavelength 0.71069 A Crystal system Triclinic Space group P-1 Unit cell dimensions a = 7.9894(12) A alpha = 96.289(8) deg. b = 14.102(2) A beta = 89.803(6) deg. c = 14.478(2) A gamma = 97.961(9) deg. Volume 1605.7(4) A^3 Z 2 Density (calculated) 1.464 Mg/m^3 Absorption coefficient 1.623 mm^-1 F(000) 720 Crystal size 0.11 x 0.07 x 0.07 mm Theta range for data collection 1.92 to 25.09 deg. Index ranges -7<=h<=8, -16<=k<=16, -13<=l<=16 Reflections collected 6523 Independent reflections 4289 [R(int) = 0.0721] Refinement method Full-matrix least-squares on F^2 Data / restraints / parameters 4270 / 0 / 353 Goodness-of-fit on F^2 1.022 Final R indices [I>2sigma(I)] R1 = 0.0808, wR2 = 0.2422 R indices (all data) R1 = 0.0990, wR2 = 0.2943 Largest diff. peak and hole 1.799 and -0.903 e.A^-3 Table 2. Atomic coordinates ( x 10^4) and equivalent isotropic displacement parameters (A^2 x 10^3) for 96src282.U(eq) is defined as one third of the trace of the orthogonalized Uij tensor. ________________________________________________________________ x y z U(eq) ________________________________________________________________ Ni(1) -882(1) 4309(1) 5838(1) 33(1) Ni(2) 4069(1) 817(1) 9439(1) 25(1) Cl(1) -494(6) 4371(4) 7410(3) 118(2) Cl(2) -1123(5) 4258(3) 4247(2) 98(1) Cl(3) 4633(5) 627(3) 10975(2) 92(1) Cl(4) 3700(4) 983(3) 7907(2) 77(1) P(1) -2616(4) 2951(2) 5900(2) 67(1) P(2) 3000(4) 2172(2) 9872(2) 60(1) C(1) -4119(16) 2975(10) 6869(10) 82(4) C(2) -5076(39) 3845(18) 6926(12) 138(8) C(3A) -5360(209) 4706(67) 6666(74) 364(71) C(3B) -6567(44) 3871(35) 6789(24) 114(20) C(4) -3930(15) 2582(9) 4905(9) 69(3) C(5) -5082(19) 3203(12) 4583(10) 91(4) C(6) -6153(22) 2914(13) 3884(12) 101(5) C(7) -6090(23) 1990(14) 3351(12) 116(6) C(8) -4978(21) 1392(12) 3591(12) 100(5) C(9) -3987(17) 1682(10) 4393(11) 85(4) C(10) -1402(15) 1964(10) 6016(9) 76(4) C(11) 204(18) 2036(12) 5610(11) 100(5) C(12) 1240(23) 1261(14) 5572(19) 145(9) C(13) 586(25) 474(16) 6184(15) 128(7) C(14) -965(30) 462(13) 6516(14) 131(7) C(15) -1986(19) 1207(11) 6501(12) 99(5) C(16) 1749(17) 2600(10) 9036(10) 86(4) C(17) 128(17) 1875(13) 8719(12) 102(5) C(18) -1391(24) 1999(17) 9110(15) 152(8) C(19) 1660(14) 2121(8) 10879(8) 62(3) C(20) 1465(15) 2955(9) 11447(9) 76(3) C(21) 308(19) 2929(14) 12164(12) 105(5) C(22) -582(18) 2068(18) 12354(13) 120(7) C(23) -402(20) 1209(14) 11769(12) 110(5) C(24) 731(15) 1266(10) 11044(10) 78(4) C(25) 4771(15) 3113(9) 10153(10) 76(4) C(26) 5524(17) 3219(10) 11062(10) 82(4) C(27) 7010(17) 3942(11) 11235(13) 96(5) C(28) 7618(19) 4474(12) 10597(14) 104(5) C(29) 6824(22) 4335(12) 9698(14) 113(6) C(30) 5400(17) 3692(10) 9461(10) 84(4) ________________________________________________________________ Table 4. Bond lengths [A] and angles [deg] for 96src282. _____________________________________________________________ Ni(1)-P(1) 2.212(3) Ni(1)-Cl(1) 2.289(4) Ni(1)-Cl(2) 2.304(3) Ni(1)-Cl(2)#1 2.413(4) Ni(2)-P(2) 2.227(3) Ni(2)-Cl(4) 2.281(3) Ni(2)-Cl(3) 2.322(3) Ni(2)-Cl(3)#2 2.428(3) Cl(2)-Ni(1)#1 2.413(3) Cl(3)-Ni(2)#2 2.428(3) P(1)-C(4) 1.774(13) P(1)-C(10) 1.826(13) P(1)-C(1) 1.844(13) P(2)-C(16) 1.779(14) P(2)-C(19) 1.807(12) P(2)-C(25) 1.815(13) C(1)-C(2) 1.53(2) C(2)-C(3B) 1.22(3) C(2)-C(3A) 1.36(10) C(3A)-C(3B) 1.44(12) C(4)-C(9) 1.39(2) C(4)-C(5) 1.47(2) C(5)-C(6) 1.32(2) C(6)-C(7) 1.45(2) C(7)-C(8) 1.38(2) C(8)-C(9) 1.40(2) C(10)-C(15) 1.37(2) C(10)-C(11) 1.41(2) C(11)-C(12) 1.46(2) C(12)-C(13) 1.53(3) C(13)-C(14) 1.33(2) C(14)-C(15) 1.42(2) C(16)-C(17) 1.57(2) C(17)-C(18) 1.36(2) C(19)-C(24) 1.37(2) C(19)-C(20) 1.39(2) C(20)-C(21) 1.39(2) C(21)-C(22) 1.37(3) C(22)-C(23) 1.42(2) C(23)-C(24) 1.39(2) C(25)-C(30) 1.41(2) C(25)-C(26) 1.43(2) C(26)-C(27) 1.46(2) C(27)-C(28) 1.30(2) C(28)-C(29) 1.43(2) C(29)-C(30) 1.37(2) P(1)-Ni(1)-Cl(1) 88.05(14) P(1)-Ni(1)-Cl(2) 93.85(12) Cl(1)-Ni(1)-Cl(2) 177.0(2) P(1)-Ni(1)-Cl(2)#1 177.1(2) Cl(1)-Ni(1)-Cl(2)#1 92.07(14) Cl(2)-Ni(1)-Cl(2)#1 85.91(12) P(2)-Ni(2)-Cl(4) 91.53(12) P(2)-Ni(2)-Cl(3) 91.20(12) Cl(4)-Ni(2)-Cl(3) 176.00(13) P(2)-Ni(2)-Cl(3)#2 176.79(13) Cl(4)-Ni(2)-Cl(3)#2 90.54(12) Cl(3)-Ni(2)-Cl(3)#2 86.61(12) Ni(1)-Cl(2)-Ni(1)#1 94.09(12) Ni(2)-Cl(3)-Ni(2)#2 93.39(12) C(4)-P(1)-C(10) 105.8(6) C(4)-P(1)-C(1) 103.7(6) C(10)-P(1)-C(1) 107.2(6) C(4)-P(1)-Ni(1) 114.9(4) C(10)-P(1)-Ni(1) 109.9(4) C(1)-P(1)-Ni(1) 114.7(5) C(16)-P(2)-C(19) 103.8(6) C(16)-P(2)-C(25) 106.2(6) C(19)-P(2)-C(25) 107.9(6) C(16)-P(2)-Ni(2) 117.0(5) C(19)-P(2)-Ni(2) 114.3(4) C(25)-P(2)-Ni(2) 107.1(4) C(2)-C(1)-P(1) 112.7(11) C(3B)-C(2)-C(3A) 68(7) C(3B)-C(2)-C(1) 129(3) C(3A)-C(2)-C(1) 153(6) C(3B)-C(3A)-C(2) 51(4) C(2)-C(3B)-C(3A) 61(6) C(9)-C(4)-C(5) 115.3(12) C(9)-C(4)-P(1) 123.1(10) C(5)-C(4)-P(1) 121.6(10) C(6)-C(5)-C(4) 122(2) C(5)-C(6)-C(7) 120(2) C(8)-C(7)-C(6) 121(2) C(7)-C(8)-C(9) 118(2) C(4)-C(9)-C(8) 123.7(14) C(15)-C(10)-C(11) 121.2(13) C(15)-C(10)-P(1) 122.3(10) C(11)-C(10)-P(1) 116.5(11) C(10)-C(11)-C(12) 122(2) C(11)-C(12)-C(13) 113(2) C(14)-C(13)-C(12) 118(2) C(13)-C(14)-C(15) 126(2) C(10)-C(15)-C(14) 117(2) C(17)-C(16)-P(2) 113.2(10) C(18)-C(17)-C(16) 120(2) C(24)-C(19)-C(20) 119.5(12) C(24)-C(19)-P(2) 119.9(9) C(20)-C(19)-P(2) 120.4(9) C(21)-C(20)-C(19) 120.3(13) C(22)-C(21)-C(20) 120(2) C(21)-C(22)-C(23) 120(2) C(24)-C(23)-C(22) 118.4(14) C(19)-C(24)-C(23) 121.7(14) C(30)-C(25)-C(26) 122.1(12) C(30)-C(25)-P(2) 119.0(10) C(26)-C(25)-P(2) 118.8(11) C(25)-C(26)-C(27) 116.9(14) C(28)-C(27)-C(26) 122(2) C(27)-C(28)-C(29) 119(2) C(30)-C(29)-C(28) 124(2) C(29)-C(30)-C(25) 116(2) _____________________________________________________________ Symmetry transformations used to generate equivalent atoms: #1 -x,-y+1,-z+1 #2 -x+1,-y,-z+2 Table 5. Anisotropic displacement parameters (A^2 x 10^3) for 96src282. 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 _______________________________________________________________________ Ni(1) 49(1) 25(1) 18(1) 0(1) 5(1) -11(1) Ni(2) 28(1) 22(1) 23(1) -3(1) -4(1) 8(1) Cl(1) 153(4) 126(4) 58(2) 15(2) -13(2) -49(3) Cl(2) 133(3) 89(3) 56(2) 2(2) 2(2) -43(2) Cl(3) 138(3) 86(2) 61(2) -10(2) -12(2) 58(2) Cl(4) 90(2) 81(2) 61(2) 12(2) 7(2) 14(2) P(1) 77(2) 60(2) 62(2) 6(2) 8(2) 3(1) P(2) 63(2) 51(2) 65(2) 2(1) 3(1) 8(1) C(1) 84(9) 83(9) 81(9) 23(8) 7(7) 11(7) C(2) 211(27) 152(21) 64(11) 20(11) 31(13) 62(17) C(3A) 696(196) 124(72) 284(112) -3(68) 157(126) 116(100) C(3B) 62(24) 170(44) 118(27) 1(24) 4(17) 59(22) C(4) 72(8) 66(8) 69(8) 16(6) 5(6) 2(6) C(5) 105(11) 99(11) 68(9) -5(8) -3(8) 19(9) C(6) 112(12) 104(13) 88(11) 0(10) -12(9) 22(9) C(7) 112(14) 129(16) 103(13) 40(12) -21(10) -16(12) C(8) 100(11) 103(12) 89(11) -17(9) -8(9) 9(9) C(9) 76(9) 76(9) 98(11) -2(8) 0(8) -1(6) C(10) 67(8) 81(9) 75(9) -8(7) -4(7) 11(6) C(11) 91(10) 105(12) 103(12) 2(9) 20(9) 14(9) C(12) 90(12) 92(13) 239(26) -28(15) -55(14) -2(10) C(13) 93(13) 128(17) 146(18) -64(14) -26(12) 15(11) C(14) 170(20) 85(12) 137(17) -3(11) -39(16) 28(12) C(15) 98(10) 80(10) 126(13) 47(10) -7(9) 8(8) C(16) 90(10) 76(9) 90(10) 5(8) 4(8) 14(7) C(17) 52(8) 147(15) 105(12) -5(10) -4(8) 24(9) C(18) 102(14) 181(22) 150(19) -27(16) -23(13) -24(13) C(19) 61(7) 52(7) 72(8) 2(6) -1(6) 9(5) C(20) 78(8) 60(8) 93(10) 15(7) 17(7) 12(6) C(21) 87(10) 124(14) 111(13) 12(11) 27(9) 44(10) C(22) 60(9) 203(23) 104(14) 51(15) 26(9) 17(11) C(23) 111(12) 106(13) 101(13) 12(11) 24(10) -27(10) C(24) 68(8) 79(9) 80(9) -1(7) 10(7) -4(6) C(25) 67(8) 71(8) 87(9) -20(7) -7(7) 22(6) C(26) 78(9) 78(9) 85(10) 3(7) -17(7) 2(7) C(27) 73(9) 88(11) 124(13) 2(10) -25(9) 6(8) C(28) 83(10) 91(12) 134(16) 28(11) 2(10) -16(8) C(29) 123(13) 81(11) 131(16) 28(11) 29(12) -14(10) C(30) 92(9) 76(9) 78(9) 14(7) 30(7) -15(7) _______________________________________________________________________ Table 6. Hydrogen coordinates ( x 10^4) and isotropic displacement parameters (A^2 x 10^3) for 96src282. ________________________________________________________________ x y z U(eq) ________________________________________________________________ H(1A) -4926(16) 2390(10) 6794(10) 98 H(1B) -3507(16) 2985(10) 7449(10) 98 H(5) -5058(19) 3823(12) 4882(10) 110 H(6) -6943(22) 3301(13) 3735(12) 122 H(7) -6808(23) 1798(14) 2840(12) 139 H(8) -4888(21) 813(12) 3231(12) 120 H(9) -3329(17) 1249(10) 4596(11) 102 H(11) 619(18) 2599(12) 5356(11) 120 H(12) 2204(23) 1246(14) 5212(19) 174 H(13) 1256(25) 17(16) 6319(15) 154 H(14) -1426(30) -85(13) 6783(14) 157 H(15) -3011(19) 1182(11) 6810(12) 119 H(16A) 1407(17) 3206(10) 9297(10) 103 H(16B) 2433(17) 2724(10) 8496(10) 103 H(18A) -1466(24) 2513(17) 9563(15) 182 H(18B) -2353(24) 1571(17) 8924(15) 182 H(20) 2113(15) 3535(9) 11348(9) 91 H(21) 134(19) 3497(14) 12518(12) 125 H(22) -1298(18) 2047(18) 12861(13) 144 H(23) -1029(20) 624(14) 11871(12) 132 H(24) 865(15) 709(10) 10660(10) 93 H(26) 5084(17) 2845(10) 11519(10) 98 H(27) 7539(17) 4025(11) 11816(13) 115 H(28) 8557(19) 4940(12) 10725(14) 125 H(29) 7304(22) 4704(12) 9246(14) 136 H(30) 4883(17) 3642(10) 8880(10) 101 ________________________________________________________________