Table 1. Crystal data and structure refinement for 95SRC296. Identification code 95SRC296 Empirical formula C36 H71 Co2 O18 P6 Zr Formula weight 1186.83 Temperature 120(2) K Wavelength 0.71069 A Crystal system Triclinic Space group P-1 Unit cell dimensions a = 12.353(3) A alpha = 83.286(14) deg. b = 12.392(4) A beta = 82.649(14) deg. c = 18.110(2) A gamma = 74.120(12) deg. Volume 2634.7(11) A^3 Z 2 Density (calculated) 1.496 Mg/m^3 Absorption coefficient 1.062 mm^-1 F(000) 1230 Crystal size 0.11 x 0.11 x 0.24 mm Theta range for data collection 1.97 to 25.13 deg. Index ranges -13<=h<=14, -13<=k<=14, -20<=l<=20 Reflections collected 10933 Independent reflections 7140 [R(int) = 0.0881] Refinement method Full-matrix least-squares on F^2 Data / restraints / parameters 7115 / 6 / 594 Goodness-of-fit on F^2 0.742 Final R indices [I>2sigma(I)] R1 = 0.0565, wR2 = 0.1091 R indices (all data) R1 = 0.1043, wR2 = 0.1411 Largest diff. peak and hole 1.242 and -0.436 e.A^-3 Table 2. Atomic coordinates ( x 10^4) and equivalent isotropic displacement parameters (A^2 x 10^3) for 95SRC296.U(eq) is defined as one third of the trace of the orthogonalized Uij tensor. ________________________________________________________________ x y z U(eq) ________________________________________________________________ Zr(1) 0 0 5000 20(1) Zr(2) 5000 5000 0 22(1) Co(1) 1479(1) 2436(1) 4983(1) 22(1) Co(2) 2007(1) 6598(1) -613(1) 28(1) P(1) 260(1) 2106(1) 5886(1) 22(1) P(2) 2423(1) 697(1) 4951(1) 22(1) P(3) 391(1) 2415(1) 4151(1) 21(1) P(4) 6954(2) 2569(2) 153(1) 38(1) P(5) 3335(2) 5686(2) -1361(1) 33(1) P(6) 7711(2) 4844(2) -215(1) 35(1) O(1) -165(3) 1049(3) 5838(2) 24(1) O(2) 1715(3) -153(3) 4900(2) 24(1) O(3) -176(3) 1422(3) 4242(2) 21(1) O(4) 814(3) 1923(3) 6661(2) 28(1) O(5) -872(3) 3065(3) 6103(2) 33(1) O(6) 3378(3) 481(3) 4257(2) 27(1) O(7) 3169(4) 175(3) 5647(2) 36(1) O(8) -605(3) 3523(3) 4055(2) 28(1) O(9) 970(4) 2427(3) 3311(2) 33(1) O(10) 5708(4) 3275(3) 117(2) 36(1) O(11) 4374(4) 4895(3) -991(2) 33(1) O(12) 3469(3) 4846(4) 537(2) 35(1) O(13) 7394(4) 2211(4) -674(2) 41(1) O(14) 6852(4) 1333(4) 516(3) 60(2) O(15) 6150(4) 3471(4) 1985(2) 39(1) O(16) 6987(4) 5074(4) 1924(2) 43(1) O(17) 7830(4) 5964(3) 90(2) 38(1) O(18) 8617(4) 4785(4) -937(2) 42(1) C(1) 2589(5) 2920(5) 5560(3) 30(2) C(2) 1656(5) 3795(5) 5407(3) 28(2) C(3) 1650(5) 3971(5) 4627(4) 32(2) C(4) 2588(6) 3208(5) 4338(4) 32(2) C(5) 3468(6) 2833(5) 4893(4) 38(2) C(6) 4285(5) 3600(5) 4870(4) 43(2) C(7) 203(6) 1595(6) 7332(3) 43(2) C(8) 919(6) 1498(6) 7977(3) 50(2) C(9) -1914(6) 3223(5) 5772(4) 40(2) C(10) -2859(7) 3622(8) 6336(5) 100(4) C(11) 4104(6) -596(6) 4164(4) 46(2) C(12) 4500(11) -758(8) 3403(5) 172(6) C(13) 3127(10) -772(9) 6099(6) 157(4) C(14) 3651(28) -1268(19) 6590(18) 148(14) C(14') 2621(16) -960(12) 6767(8) 69(6) C(15) -1342(6) 3660(6) 3469(3) 40(2) C(16) -2567(6) 3920(7) 3803(4) 58(2) C(17) 1449(8) 1384(7) 2956(4) 73(3) C(18) 2209(8) 1541(7) 2351(5) 91(4) C(19) 8852(6) 2110(6) 1324(4) 44(2) C(20) 9201(5) 3104(6) 1289(4) 37(2) C(21) 9634(6) 3322(6) 577(4) 41(2) C(22) 9557(6) 2501(6) 152(4) 49(2) C(23) 9453(7) 1480(6) 695(4) 55(2) C(24) 10658(7) 689(6) 823(5) 71(3) C(25) 6711(8) 1778(9) -1068(5) 100(4) C(26) 6655(12) 2032(14) -1745(7) 243(8) C(27) 6238(8) 1192(8) 1203(5) 98(4) C(28) 5750(9) 286(9) 1257(6) 145(4) C(29) 5183(7) 3899(7) 2440(4) 65(3) C(30) 4247(8) 3434(8) 2329(4) 86(3) C(31) 6875(9) 6179(7) 1835(5) 105(4) C(32) 6805(8) 6716(6) 2473(4) 90(3) C(33) 7487(7) 7055(6) -375(4) 58(2) C(34) 7050(9) 7992(6) 102(5) 98(4) C(35) 8568(6) 4277(7) -1566(4) 61(3) C(36) 9282(7) 4705(6) -2210(4) 63(3) ________________________________________________________________ Table 4. Bond lengths [A] and angles [deg] for 95SRC296. _____________________________________________________________ Zr(1)-O(2) 2.060(4) Zr(1)-O(2)#1 2.060(4) Zr(1)-O(1)#1 2.067(3) Zr(1)-O(1) 2.067(3) Zr(1)-O(3)#1 2.083(4) Zr(1)-O(3) 2.083(4) Zr(2)-O(12) 2.060(4) Zr(2)-O(12)#2 2.060(4) Zr(2)-O(10) 2.073(4) Zr(2)-O(10)#2 2.073(4) Zr(2)-O(11)#2 2.074(4) Zr(2)-O(11) 2.074(4) Co(1)-C(3) 1.994(6) Co(1)-C(2) 2.006(6) Co(1)-C(4) 2.050(7) Co(1)-C(1) 2.073(6) Co(1)-P(3) 2.150(2) Co(1)-P(2) 2.155(2) Co(1)-P(1) 2.158(2) Co(2)-C(20)#2 1.981(6) Co(2)-C(21)#2 1.996(7) Co(2)-C(19)#2 2.070(7) Co(2)-C(22)#2 2.074(7) Co(2)-P(5) 2.140(2) Co(2)-P(4)#2 2.146(2) Co(2)-P(6)#2 2.175(2) P(1)-O(1) 1.553(4) P(1)-O(4) 1.605(4) P(1)-O(5) 1.606(4) P(2)-O(2) 1.559(4) P(2)-O(6) 1.602(4) P(2)-O(7) 1.624(4) P(3)-O(3) 1.557(4) P(3)-O(8) 1.583(4) P(3)-O(9) 1.596(4) P(4)-O(10) 1.554(4) P(4)-O(13) 1.597(4) P(4)-O(14) 1.625(5) P(4)-Co(2)#2 2.146(2) P(5)-O(11) 1.561(4) P(5)-O(16)#2 1.617(4) P(5)-O(15)#2 1.636(5) P(6)-O(12)#2 1.572(4) P(6)-O(17) 1.601(4) P(6)-O(18) 1.603(4) P(6)-Co(2)#2 2.175(2) O(4)-C(7) 1.425(7) O(5)-C(9) 1.444(7) O(6)-C(11) 1.404(7) O(7)-C(13) 1.359(10) O(8)-C(15) 1.450(7) O(9)-C(17) 1.453(8) O(12)-P(6)#2 1.572(4) O(13)-C(25) 1.414(9) O(14)-C(27) 1.391(9) O(15)-C(29) 1.375(8) O(15)-P(5)#2 1.636(5) O(16)-C(31) 1.331(9) O(16)-P(5)#2 1.617(4) O(17)-C(33) 1.493(8) O(18)-C(35) 1.380(8) C(1)-C(2) 1.381(8) C(1)-C(5) 1.509(8) C(2)-C(3) 1.405(8) C(3)-C(4) 1.368(8) C(4)-C(5) 1.518(9) C(5)-C(6) 1.559(9) C(7)-C(8) 1.529(9) C(9)-C(10) 1.466(9) C(11)-C(12) 1.420(10) C(13)-C(14) 1.18(3) C(13)-C(14') 1.31(2) C(15)-C(16) 1.518(9) C(17)-C(18) 1.381(11) C(19)-C(20) 1.404(9) C(19)-C(23) 1.460(9) C(19)-Co(2)#2 2.070(7) C(20)-C(21) 1.357(9) C(20)-Co(2)#2 1.981(6) C(21)-C(22) 1.375(9) C(21)-Co(2)#2 1.996(7) C(22)-C(23) 1.532(10) C(22)-Co(2)#2 2.074(7) C(23)-C(24) 1.570(9) C(25)-C(26) 1.235(14) C(27)-C(28) 1.401(12) C(29)-C(30) 1.471(11) C(31)-C(32) 1.381(9) C(33)-C(34) 1.469(10) C(35)-C(36) 1.507(10) O(2)-Zr(1)-O(2)#1 180.0 O(2)-Zr(1)-O(1)#1 92.2(2) O(2)#1-Zr(1)-O(1)#1 87.8(2) O(2)-Zr(1)-O(1) 87.8(2) O(2)#1-Zr(1)-O(1) 92.2(2) O(1)#1-Zr(1)-O(1) 180.0 O(2)-Zr(1)-O(3)#1 91.5(2) O(2)#1-Zr(1)-O(3)#1 88.5(2) O(1)#1-Zr(1)-O(3)#1 87.70(14)O(1)-Zr(1)-O(3)#1 92.30(14) O(2)-Zr(1)-O(3) 88.5(2) O(2)#1-Zr(1)-O(3) 91.5(2) O(1)#1-Zr(1)-O(3) 92.30(14)O(1)-Zr(1)-O(3) 87.70(14) O(3)#1-Zr(1)-O(3) 180.0 O(12)-Zr(2)-O(12)#2 180.0 O(12)-Zr(2)-O(10) 92.3(2) O(12)#2-Zr(2)-O(10) 87.7(2) O(12)-Zr(2)-O(10)#2 87.7(2) O(12)#2-Zr(2)-O(10)#2 92.3(2) O(10)-Zr(2)-O(10)#2 180.0 O(12)-Zr(2)-O(11)#2 92.8(2) O(12)#2-Zr(2)-O(11)#2 87.2(2) O(10)-Zr(2)-O(11)#2 88.3(2) O(10)#2-Zr(2)-O(11)#2 91.7(2) O(12)-Zr(2)-O(11) 87.2(2) O(12)#2-Zr(2)-O(11) 92.8(2) O(10)-Zr(2)-O(11) 91.7(2) O(10)#2-Zr(2)-O(11) 88.3(2) O(11)#2-Zr(2)-O(11) 180.0 C(3)-Co(1)-C(2) 41.1(2) C(3)-Co(1)-C(4) 39.5(2) C(2)-Co(1)-C(4) 66.2(2) C(3)-Co(1)-C(1) 67.1(2) C(2)-Co(1)-C(1) 39.5(2) C(4)-Co(1)-C(1) 64.5(2) C(3)-Co(1)-P(3) 94.4(2) C(2)-Co(1)-P(3) 126.9(2) C(4)-Co(1)-P(3) 99.1(2) C(1)-Co(1)-P(3) 161.1(2) C(3)-Co(1)-P(2) 139.8(2) C(2)-Co(1)-P(2) 135.9(2) C(4)-Co(1)-P(2) 100.4(2) C(1)-Co(1)-P(2) 96.3(2) P(3)-Co(1)-P(2) 95.87(7) C(3)-Co(1)-P(1) 123.8(2) C(2)-Co(1)-P(1) 93.9(2) C(4)-Co(1)-P(1) 160.1(2) C(1)-Co(1)-P(1) 101.0(2) P(3)-Co(1)-P(1) 92.37(7) P(2)-Co(1)-P(1) 94.53(7) C(20)#2-Co(2)-C(21)#2 39.9(3) C(20)#2-Co(2)-C(19)#2 40.5(3) C(21)#2-Co(2)-C(19)#2 66.7(3) C(20)#2-Co(2)-C(22)#2 66.4(3) C(21)#2-Co(2)-C(22)#2 39.4(3) C(19)#2-Co(2)-C(22)#2 65.4(3) C(20)#2-Co(2)-P(5) 96.4(2) C(21)#2-Co(2)-P(5) 126.0(2) C(19)#2-Co(2)-P(5) 102.1(2) C(22)#2-Co(2)-P(5) 162.8(2) C(20)#2-Co(2)-P(4)#2 141.3(2) C(21)#2-Co(2)-P(4)#2 137.8(2) C(19)#2-Co(2)-P(4)#2 101.0(2) C(22)#2-Co(2)-P(4)#2 98.3(2) P(5)-Co(2)-P(4)#2 95.61(8) C(20)#2-Co(2)-P(6)#2 121.8(2) C(21)#2-Co(2)-P(6)#2 92.2(2) C(19)#2-Co(2)-P(6)#2 158.9(2) C(22)#2-Co(2)-P(6)#2 98.7(2) P(5)-Co(2)-P(6)#2 90.15(8) P(4)#2-Co(2)-P(6)#2 94.79(8) O(1)-P(1)-O(4) 106.6(2) O(1)-P(1)-O(5) 104.2(2) O(4)-P(1)-O(5) 98.9(2) O(1)-P(1)-Co(1) 115.5(2) O(4)-P(1)-Co(1) 109.1(2) O(5)-P(1)-Co(1) 120.7(2) O(2)-P(2)-O(6) 104.5(2) O(2)-P(2)-O(7) 104.9(2) O(6)-P(2)-O(7) 101.1(2) O(2)-P(2)-Co(1) 115.7(2) O(6)-P(2)-Co(1) 113.3(2) O(7)-P(2)-Co(1) 115.6(2) O(3)-P(3)-O(8) 105.7(2) O(3)-P(3)-O(9) 105.0(2) O(8)-P(3)-O(9) 98.0(2) O(3)-P(3)-Co(1) 116.7(2) O(8)-P(3)-Co(1) 114.4(2) O(9)-P(3)-Co(1) 114.9(2) O(10)-P(4)-O(13) 105.6(2) O(10)-P(4)-O(14) 104.3(3) O(13)-P(4)-O(14) 96.3(3) O(10)-P(4)-Co(2)#2 113.9(2) O(13)-P(4)-Co(2)#2 114.5(2) O(14)-P(4)-Co(2)#2 120.0(2) O(11)-P(5)-O(16)#2 105.0(2) O(11)-P(5)-O(15)#2 105.6(2) O(16)#2-P(5)-O(15)#2 98.5(2) O(11)-P(5)-Co(2) 115.8(2) O(16)#2-P(5)-Co(2) 118.2(2) O(15)#2-P(5)-Co(2) 111.8(2) O(12)#2-P(6)-O(17) 106.7(2) O(12)#2-P(6)-O(18) 104.8(2) O(17)-P(6)-O(18) 99.0(3) O(12)#2-P(6)-Co(2)#2 114.8(2) O(17)-P(6)-Co(2)#2 113.0(2) O(18)-P(6)-Co(2)#2 116.9(2) P(1)-O(1)-Zr(1) 132.9(2) P(2)-O(2)-Zr(1) 132.8(2) P(3)-O(3)-Zr(1) 131.6(2) C(7)-O(4)-P(1) 119.4(4) C(9)-O(5)-P(1) 123.2(4) C(11)-O(6)-P(2) 121.1(4) C(13)-O(7)-P(2) 126.4(5) C(15)-O(8)-P(3) 120.1(4) C(17)-O(9)-P(3) 120.7(4) P(4)-O(10)-Zr(2) 131.4(3) P(5)-O(11)-Zr(2) 129.8(2) P(6)#2-O(12)-Zr(2) 128.4(2) C(25)-O(13)-P(4) 119.5(5) C(27)-O(14)-P(4) 121.6(5) C(29)-O(15)-P(5)#2 119.8(5) C(31)-O(16)-P(5)#2 127.2(5) C(33)-O(17)-P(6) 118.7(4) C(35)-O(18)-P(6) 123.7(5) C(2)-C(1)-C(5) 109.3(6) C(2)-C(1)-Co(1) 67.6(3) C(5)-C(1)-Co(1) 92.5(4) C(1)-C(2)-C(3) 107.6(5) C(1)-C(2)-Co(1) 72.9(3) C(3)-C(2)-Co(1) 69.0(3) C(4)-C(3)-C(2) 106.0(6) C(4)-C(3)-Co(1) 72.4(4) C(2)-C(3)-Co(1) 69.9(3) C(3)-C(4)-C(5) 110.8(5) C(3)-C(4)-Co(1) 68.1(4) C(5)-C(4)-Co(1) 93.1(4) C(1)-C(5)-C(4) 93.2(5) C(1)-C(5)-C(6) 115.2(5) C(4)-C(5)-C(6) 115.1(6) O(4)-C(7)-C(8) 108.2(6) O(5)-C(9)-C(10) 108.2(6) O(6)-C(11)-C(12) 112.5(6) C(14)-C(13)-O(7) 133(2) C(14')-C(13)-O(7) 133.9(12) O(8)-C(15)-C(16) 109.8(5) C(18)-C(17)-O(9) 110.4(7) C(20)-C(19)-C(23) 108.1(6) C(20)-C(19)-Co(2)#2 66.3(4) C(23)-C(19)-Co(2)#2 91.6(5) C(21)-C(20)-C(19) 108.2(6) C(21)-C(20)-Co(2)#2 70.7(4) C(19)-C(20)-Co(2)#2 73.2(4) C(20)-C(21)-C(22) 108.8(7) C(20)-C(21)-Co(2)#2 69.4(4) C(22)-C(21)-Co(2)#2 73.3(4) C(21)-C(22)-C(23) 106.8(6) C(21)-C(22)-Co(2)#2 67.2(4) C(23)-C(22)-Co(2)#2 89.4(5) C(19)-C(23)-C(22) 96.8(5) C(19)-C(23)-C(24) 115.9(6) C(22)-C(23)-C(24) 110.2(6) C(26)-C(25)-O(13) 120.6(12) O(14)-C(27)-C(28) 113.1(8) O(15)-C(29)-C(30) 112.4(6) O(16)-C(31)-C(32) 116.9(8) C(34)-C(33)-O(17) 110.6(6) O(18)-C(35)-C(36) 109.0(6) _____________________________________________________________ Symmetry transformations used to generate equivalent atoms: #1 -x,-y,-z+1 #2 -x+1,-y+1,-z Table 5. Anisotropic displacement parameters (A^2 x 10^3) for 95SRC296. 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 _______________________________________________________________________ Zr(1) 25(1) 14(1) 23(1) -1(1) -6(1) -7(1) Zr(2) 15(1) 30(1) 22(1) -3(1) -3(1) -4(1) Co(1) 24(1) 17(1) 25(1) -3(1) -5(1) -5(1) Co(2) 20(1) 33(1) 28(1) -7(1) -7(1) -2(1) P(1) 24(1) 19(1) 27(1) -6(1) -4(1) -7(1) P(2) 19(1) 19(1) 27(1) -4(1) -5(1) -5(1) P(3) 26(1) 17(1) 21(1) 1(1) -5(1) -4(1) P(4) 32(1) 38(1) 44(1) -8(1) -11(1) -6(1) P(5) 30(1) 38(1) 32(1) -5(1) -8(1) -8(1) P(6) 26(1) 45(1) 33(1) 0(1) -3(1) -9(1) O(1) 28(3) 18(2) 25(2) -2(2) -1(2) -8(2) O(2) 22(2) 11(2) 39(3) -1(2) -5(2) -4(2) O(3) 28(3) 19(2) 21(2) 0(2) -9(2) -12(2) O(4) 37(3) 29(2) 20(2) 3(2) -8(2) -13(2) O(5) 19(3) 25(2) 54(3) -23(2) -2(2) 0(2) O(6) 21(3) 19(2) 37(3) -13(2) 13(2) 1(2) O(7) 36(3) 22(2) 47(3) 6(2) -18(2) -2(2) O(8) 31(3) 22(2) 30(2) -2(2) -18(2) 1(2) O(9) 50(3) 29(2) 26(2) -11(2) 0(2) -16(2) O(10) 20(3) 40(3) 46(3) -1(2) -9(2) -5(2) O(11) 25(3) 36(2) 34(3) -14(2) -10(2) 8(2) O(12) 18(3) 64(3) 21(2) 17(2) -8(2) -12(2) O(13) 35(3) 59(3) 36(3) -29(2) -2(2) -13(3) O(14) 55(4) 31(3) 100(4) 6(3) -36(3) -12(3) O(15) 40(3) 43(3) 28(3) 3(2) 4(2) -5(3) O(16) 39(3) 43(3) 48(3) -16(2) -24(2) 1(3) O(17) 36(3) 29(3) 49(3) 1(2) -8(2) -7(2) O(18) 22(3) 69(3) 33(3) -12(2) 6(2) -12(3) C(1) 26(4) 31(4) 38(4) -5(3) 1(3) -17(3) C(2) 21(4) 18(3) 45(4) -17(3) 3(3) -3(3) C(3) 22(4) 22(3) 57(5) 7(3) -9(3) -17(3) C(4) 43(5) 23(4) 35(4) -4(3) -10(3) -15(3) C(5) 30(4) 34(4) 54(5) -20(4) 7(4) -15(4) C(6) 16(4) 48(4) 71(5) -17(4) -5(4) -15(4) C(7) 59(5) 44(4) 31(4) -9(4) -4(4) -22(4) C(8) 70(6) 51(5) 26(4) -7(4) -7(4) -5(5) C(9) 38(5) 31(4) 51(5) 0(4) -14(4) -8(4) C(10) 36(6) 181(11) 75(7) -4(7) 8(5) -25(7) C(11) 43(5) 44(4) 50(5) -18(4) 6(4) -8(4) C(12) 249(15) 109(8) 60(7) -48(6) -40(8) 147(9) C(13) 183(9) 163(9) 166(9) 152(7) -153(7) -121(8) C(14) 141(29) 50(15) 210(29) -50(17) -51(23) 77(17) C(14') 109(15) 43(9) 47(10) 7(7) 19(9) -24(10) C(15) 45(5) 39(4) 32(4) 7(3) -23(4) -2(4) C(16) 39(5) 92(6) 47(5) 9(4) -16(4) -24(5) C(17) 73(7) 77(6) 44(5) 0(5) 6(5) 15(6) C(18) 94(8) 94(7) 78(7) -18(6) 31(6) -25(7) C(19) 18(4) 43(4) 63(5) 8(4) -8(4) -1(4) C(20) 25(4) 42(4) 44(4) -16(4) -15(3) 0(4) C(21) 22(4) 51(5) 46(5) 7(4) -9(4) -4(4) C(22) 36(5) 57(5) 51(5) 1(4) -21(4) -2(4) C(23) 50(5) 30(4) 86(6) -23(4) -32(5) 5(4) C(24) 50(6) 40(5) 122(7) 12(5) -41(5) -3(5) C(25) 59(7) 150(9) 90(7) -53(7) -22(6) -1(7) C(26) 208(15) 350(20) 186(12) -102(14) -127(11) -16(15) C(27) 114(8) 123(8) 68(7) 44(6) 1(6) -75(7) C(28) 186(10) 187(9) 122(9) -74(7) 43(8) -150(8) C(29) 59(6) 95(7) 36(5) -4(5) 9(4) -20(6) C(30) 103(8) 124(8) 45(5) 15(5) -21(5) -57(7) C(31) 150(9) 79(7) 107(8) -25(6) -58(7) -37(7) C(32) 137(9) 62(6) 78(6) -41(5) -18(6) -20(6) C(33) 49(5) 48(5) 78(6) 15(4) -19(5) -20(4) C(34) 116(10) 31(5) 125(9) -3(6) 19(7) 5(6) C(35) 22(5) 81(6) 76(6) -28(5) 6(4) -2(5) C(36) 71(7) 66(5) 48(5) 2(4) 13(5) -22(5) _______________________________________________________________________ Table 6. Hydrogen coordinates ( x 10^4) and isotropic displacement parameters (A^2 x 10^3) for 95SRC296. ________________________________________________________________ x y z U(eq) ________________________________________________________________ H(1) 2664(5) 2458(5) 6003(3) 36 H(2) 1128(5) 4195(5) 5758(3) 33 H(3) 1117(5) 4499(5) 4361(4) 38 H(4) 2674(6) 2954(5) 3865(4) 38 H(5) 3895(6) 2047(5) 4845(4) 45 H(6A) 4773(24) 3535(27) 4411(11) 64 H(6B) 4733(24) 3370(22) 5284(13) 64 H(6C) 3852(5) 4369(7) 4900(23) 64 H(7A) 52(6) 877(6) 7292(3) 51 H(7B) -514(6) 2152(6) 7419(3) 51 H(8A) 566(20) 1187(35) 8424(7) 76 H(8B) 981(32) 2231(8) 8055(17) 76 H(8C) 1660(13) 1015(31) 7859(11) 76 H(9A) -1953(6) 2518(5) 5609(4) 48 H(9B) -1948(6) 3771(5) 5341(4) 48 H(10A) -2983(36) 2994(11) 6668(22) 150 H(10B) -3530(15) 3977(50) 6094(5) 150 H(10C) -2685(24) 4154(42) 6615(25) 150 H(11A) 3706(6) -1158(6) 4363(4) 56 H(11B) 4747(6) -704(6) 4447(4) 56 H(12A) 3955(48) -288(77) 3089(6) 259 H(12B) 4605(99) -1533(24) 3320(16) 259 H(12C) 5207(51) -564(97) 3286(18) 259 H(15A) -1157(6) 2975(6) 3216(3) 48 H(15B) -1232(6) 4269(6) 3105(3) 48 H(16A) -3054(6) 4108(38) 3409(4) 88 H(16B) -2721(12) 4544(25) 4104(21) 88 H(16C) -2699(11) 3272(14) 4109(20) 88 H(17A) 1831(8) 805(7) 3314(4) 88 H(17B) 848(8) 1133(7) 2792(4) 88 H(18A) 2528(39) 844(14) 2127(21) 137 H(18B) 2802(28) 1792(49) 2514(7) 137 H(18C) 1825(13) 2098(37) 1990(15) 137 H(19) 8329(6) 1891(6) 1685(4) 52 H(20) 9144(5) 3538(6) 1685(4) 44 H(21) 9934(6) 3927(6) 405(4) 49 H(22) 9567(6) 2554(6) -365(4) 59 H(23) 8981(7) 1069(6) 513(4) 66 H(24A) 11075(16) 508(35) 349(5) 106 H(24B) 10580(7) 9(19) 1113(24) 106 H(24C) 11053(18) 1067(17) 1086(26) 106 H(25A) 6964(8) 963(9) -996(5) 120 H(25B) 5946(8) 1996(9) -825(5) 120 H(26A) 5981(76) 1901(138) -1885(19) 365 H(26B) 7306(74) 1580(104) -2018(8) 365 H(26C) 6635(149) 2813(40) -1857(17) 365 H(27A) 5645(8) 1877(8) 1284(5) 118 H(27B) 6736(8) 1072(8) 1595(5) 118 H(28A) 5217(62) 321(48) 1694(31) 218 H(28B) 6331(14) -409(9) 1292(55) 218 H(28C) 5369(71) 325(47) 821(27) 218 H(29A) 4953(7) 4711(7) 2341(4) 78 H(29B) 5345(7) 3731(7) 2958(4) 78 H(30A) 3564(12) 3836(33) 2600(27) 129 H(30B) 4417(23) 2652(14) 2509(31) 129 H(30C) 4148(34) 3511(47) 1807(6) 129 H(31A) 6200(9) 6531(7) 1586(5) 126 H(31B) 7515(9) 6313(7) 1503(5) 126 H(32A) 6843(59) 7478(19) 2337(4) 135 H(32B) 7421(34) 6326(35) 2759(20) 135 H(32C) 6101(27) 6716(51) 2768(19) 135 H(33A) 8134(7) 7177(6) -705(4) 69 H(33B) 6908(7) 7026(6) -682(4) 69 H(34A) 6330(29) 7950(34) 357(30) 147 H(34B) 6962(58) 8694(6) -202(7) 147 H(34C) 7572(30) 7946(35) 461(26) 147 H(35A) 7791(6) 4450(7) -1683(4) 73 H(35B) 8846(6) 3466(7) -1477(4) 73 H(36A) 9238(32) 4369(31) -2653(7) 94 H(36B) 10054(9) 4511(34) -2098(11) 94 H(36C) 9010(25) 5509(8) -2291(17) 94 ________________________________________________________________