k05086 - Notepad

k05086
Table 1. Crystal data and structure refinement for k05086.
Identification code
Empirical formula
k05086
C20 H56 N4 Ni2 O30
Formula weight 950.11
Temperature
Wavelength
Crystal system, space group
90.0(2) K
0.71073 A
Orthorhombic, P bca
Unit cell dimensions a = 15.352(1) A alpha = 90 deg.
b = 16.278(1) A beta = 90 deg.
c = 30.716(2) A gamma = 90 deg.
Volume
7675.9(8) A^3
Z, Calculated density 8, 1.644 Mg/m^3
Absorption coefficient
1.090 mm^-1
F(000) 4000
Crystal size
Theta range for data collection
Limiting indices
0.50 x 0.40 x 0.05 mm
1.33 to 27.47 deg.
-19

k05086
C11 1454(2) 1662(1) 670(1) 20(1)
C21 1697(2) 1007(2) 352(1) 20(1)
C31 2982(1) 404(1) 47(1) 15(1)
C41 3957(2) 447(1) 93(1) 14(1)
C51 5095(1) 1453(1) 182(1) 14(1)
C61 5193(2) 2360(1) 244(1) 15(1)
C71 4548(2) 3469(1) 626(1) 19(1)
C81 4039(2) 3675(1) 1030(1) 19(1)
C91 2525(2) 3640(1) 826(1) 19(1)
C101 1756(2) 3074(2) 842(1) 20(1)
O11 1902(1) 2399(1) 552(1) 19(1)
O21 2601(1) 818(1) 412(1) 16(1)
O41 4688(1) 2602(1) 613(1) 14(1)
O31 4202(1) 1294(1) 82(1) 13(1)
O51 3225(1) 3244(1) 1049(1) 16(1)
Ni11 3879(1) 1204(1) 1687(1) 11(1)
O61 3983(1) 1115(1) 2350(1) 13(1)
O71 3813(1) 1305(1) 1029(1) 14(1)
O91 4692(1) 207(1) 1658(1) 16(1)
O111 3055(1) 2192(1) 1737(1) 14(1)
N11 5532(1) 2133(1) 1465(1) 15(1)
O101 4865(1) 2087(1) 1709(1) 14(1)
O121 5776(1) 1527(1) 1249(1) 16(1)
O131 5926(1) 2807(1) 1454(1) 18(1)
N21 2635(1) -234(1) 1828(1) 17(1)
O81 2749(1) 501(1) 1688(1) 16(1)
O141 3283(1) -686(1) 1896(1) 26(1)
O151 1886(1) -478(1) 1892(1) 23(1)
C12 1698(2) 1306(1) 2694(1) 17(1)
C22 1886(1) 564(1) 2967(1) 17(1)
C32 3137(2) -105(1) 3274(1) 16(1)
C42 4110(2) -58(1) 3257(1) 18(1)
C52 5259(1) 934(1) 3264(1) 16(1)
C62 5388(2) 1846(1) 3271(1) 15(1)
C72 4830(2) 3064(1) 2941(1) 17(1)
C82 4362(1) 3349(1) 2536(1) 17(1)
C92 2837(1) 3279(1) 2720(1) 16(1)
C102 2049(1) 2747(1) 2652(1) 16(1)
O12 2194(1) 1979(1) 2867(1) 17(1)
O22 2782(1) 343(1) 2913(1) 15(1)
O32 4352(1) 777(1) 3328(1) 14(1)
O42 4964(1) 2198(1) 2900(1) 15(1)
O52 3548(1) 2936(1) 2478(1) 15(1)
Ni22 3106(1) 2241(1) 4241(1) 11(1)
O62 3129(1) 2464(1) 4890(1) 14(1)
O72 3182(1) 1957(1) 3595(1) 16(1)
O82 2141(1) 1388(1) 4353(1) 16(1)
O112 2166(1) 3110(1) 4152(1) 16(1)
N12 4145(1) 3831(1) 4066(1) 15(1)
O102 4150(1) 3068(1) 4159(1) 14(1)
O122 4844(1) 4220(1) 4080(1) 18(1)
O132 3450(1) 4186(1) 3962(1) 26(1)
N22 4134(1) 666(1) 4321(1) 17(1)
O92 4139(1) 1450(1) 4328(1) 14(1)
O142 4836(1) 298(1) 4312(1) 25(1)
O152 3426(1) 276(1) 4322(1) 19(1)
________________________________________________________________
Table 3. Bond lengths [A] and angles [deg] for k05086.
_____________________________________________________________
C11-O11 1.431(3)
C11-C21 1.496(3)
Page 2

k05086
C11-H1A1 0.9900
C11-H1B1 0.9900
C21-O21 1.432(3)
C21-H2A1 0.9900
C21-H2B1 0.9900
C31-O21 1.432(2)
C31-C41 1.504(3)
C31-H3A1 0.9900
C31-H3B1 0.9900
C41-O31 1.429(2)
C41-H4A1 0.9900
C41-H4B1 0.9900
C51-O31 1.428(3)
C51-C61 1.497(3)
C51-H5A1 0.9900
C51-H5B1 0.9900
C61-O41 1.430(2)
C61-H6A1 0.9900
C61-H6B1 0.9900
C71-O41 1.427(3)
C71-C81 1.506(3)
C71-H7A1 0.9900
C71-H7B1 0.9900
C81-O51 1.434(3)
C81-H8A1 0.9900
C81-H8B1 0.9900
C91-O51 1.428(3)
C91-C101 1.498(3)
C91-H9A1 0.9900
C91-H9B1 0.9900
C101-O11 1.432(3)
C101-H10A1 0.9900
C101-H10B1 0.9900
Ni11-O71 2.0307(15)
Ni11-O61 2.0486(14)
Ni11-O91 2.0498(16)
Ni11-O111 2.0509(15)
Ni11-O81 2.0784(15)
Ni11-O101 2.0883(15)
O61-H6C1 0.806(15)
O61-H6D1 0.810(15)
O71-H7C1 0.814(15)
O71-H7D1 0.826(15)
O91-H9C1 0.809(15)
O91-H9D1 0.840(15)
O111-H11C1 0.830(15)
O111-H11D1 0.844(15)
N11-O121 1.246(2)
N11-O131 1.254(2)
N11-O101 1.270(2)
N21-O151 1.231(2)
N21-O141 1.255(2)
N21-O81 1.284(2)
C12-O12 1.435(3)
C12-C22 1.499(3)
C12-H1A2 0.9900
C12-H1B2 0.9900
C22-O22 1.432(3)
C22-H2A2 0.9900
C22-H2B2 0.9900
C32-O22 1.434(2)
C32-C42 1.496(3)
C32-H3A2 0.9900
Page 3

k05086
C32-H3B2 0.9900
C42-O32 1.428(2)
C42-H4A2 0.9900
C42-H4B2 0.9900
C52-O32 1.429(3)
C52-C62 1.498(3)
C52-H5A2 0.9900
C52-H5B2 0.9900
C62-O42 1.432(2)
C62-H6A2 0.9900
C62-H6B2 0.9900
C72-O42 1.430(3)
C72-C82 1.512(3)
C72-H7A2 0.9900
C72-H7B2 0.9900
C82-O52 1.431(3)
C82-H8A2 0.9900
C82-H8B2 0.9900
C92-O52 1.435(2)
C92-C102 1.502(3)
C92-H9A2 0.9900
C92-H9B2 0.9900
C102-O12 1.431(3)
C102-H10A2 0.9900
C102-H10B2 0.9900
Ni22-O62 2.0257(15)
Ni22-O112 2.0381(16)
Ni22-O72 2.0408(15)
Ni22-O82 2.0594(16)
Ni22-O92 2.0604(15)
Ni22-O102 2.1092(15)
O62-H6C2 0.817(15)
O62-H6D2 0.840(15)
O72-H7C2 0.834(15)
O72-H7D2 0.810(15)
O82-H8C2 0.836(15)
O82-H8D2 0.831(15)
O112-H11C2 0.838(15)
O112-H11D2 0.815(15)
N12-O122 1.247(2)
N12-O132 1.254(2)
N12-O102 1.274(2)
N22-O142 1.234(2)
N22-O152 1.258(2)
N22-O92 1.277(2)
O11-C11-C21 108.12(18)
O11-C11-H1A1 110.1
C21-C11-H1A1 110.1
O11-C11-H1B1 110.1
C21-C11-H1B1 110.1
H1A1-C11-H1B1 108.4
O21-C21-C11 108.06(18)
O21-C21-H2A1 110.1
C11-C21-H2A1 110.1
O21-C21-H2B1 110.1
C11-C21-H2B1 110.1
H2A1-C21-H2B1 108.4
O21-C31-C41 108.18(17)
O21-C31-H3A1 110.1
C41-C31-H3A1 110.1
O21-C31-H3B1 110.1
C41-C31-H3B1 110.1
Page 4

k05086
H3A1-C31-H3B1 108.4
O31-C41-C31 107.76(18)
O31-C41-H4A1 110.2
C31-C41-H4A1 110.2
O31-C41-H4B1 110.2
C31-C41-H4B1 110.2
H4A1-C41-H4B1 108.5
O31-C51-C61 107.62(18)
O31-C51-H5A1 110.2
C61-C51-H5A1 110.2
O31-C51-H5B1 110.2
C61-C51-H5B1 110.2
H5A1-C51-H5B1 108.5
O41-C61-C51 108.51(17)
O41-C61-H6A1 110.0
C51-C61-H6A1 110.0
O41-C61-H6B1 110.0
C51-C61-H6B1 110.0
H6A1-C61-H6B1 108.4
O41-C71-C81 108.62(18)
O41-C71-H7A1 110.0
C81-C71-H7A1 110.0
O41-C71-H7B1 110.0
C81-C71-H7B1 110.0
H7A1-C71-H7B1 108.3
O51-C81-C71 112.11(18)
O51-C81-H8A1 109.2
C71-C81-H8A1 109.2
O51-C81-H8B1 109.2
C71-C81-H8B1 109.2
H8A1-C81-H8B1 107.9
O51-C91-C101 107.42(18)
O51-C91-H9A1 110.2
C101-C91-H9A1 110.2
O51-C91-H9B1 110.2
C101-C91-H9B1 110.2
H9A1-C91-H9B1 108.5
O11-C101-C91 109.17(18)
O11-C101-H10A1 109.8
C91-C101-H10A1 109.8
O11-C101-H10B1 109.8
C91-C101-H10B1 109.8
H10A1-C101-H10B1 108.3
C11-O11-C101 114.19(17)
C31-O21-C21 113.35(16)
C71-O41-C61 111.98(16)
C51-O31-C41 115.00(16)
C91-O51-C81 114.57(17)
O71-Ni11-O61 178.31(7)
O71-Ni11-O91 92.91(6)
O61-Ni11-O91 86.54(6)
O71-Ni11-O111 88.89(6)
O61-Ni11-O111 91.68(6)
O91-Ni11-O111 178.10(6)
O71-Ni11-O81 90.25(6)
O61-Ni11-O81 91.39(6)
O91-Ni11-O81 94.14(6)
O111-Ni11-O81 85.24(6)
O71-Ni11-O101 90.74(6)
O61-Ni11-O101 87.72(6)
O91-Ni11-O101 96.03(6)
O111-Ni11-O101 84.54(6)
O81-Ni11-O101 169.72(6)
Page 5

k05086
Ni11-O61-H6C1 121.0(16)
Ni11-O61-H6D1 119.8(16)
H6C1-O61-H6D1 110(2)
Ni11-O71-H7C1 121.2(16)
Ni11-O71-H7D1 117.2(16)
H7C1-O71-H7D1 108.0(19)
Ni11-O91-H9C1 115.8(17)
Ni11-O91-H9D1 101.5(16)
H9C1-O91-H9D1 105.7(19)
Ni11-O111-H11C1 115.1(16)
Ni11-O111-H11D1 109.6(16)
H11C1-O111-H11D1 103.5(18)
O121-N11-O131 122.23(18)
O121-N11-O101 120.63(18)
O131-N11-O101 117.14(18)
N11-O101-Ni11 127.24(13)
O151-N21-O141 121.65(19)
O151-N21-O81 118.79(19)
O141-N21-O81 119.56(19)
N21-O81-Ni11 128.91(14)
O12-C12-C22 107.86(18)
O12-C12-H1A2 110.1
C22-C12-H1A2 110.1
O12-C12-H1B2 110.1
C22-C12-H1B2 110.1
H1A2-C12-H1B2 108.4
O22-C22-C12 108.79(18)
O22-C22-H2A2 109.9
C12-C22-H2A2 109.9
O22-C22-H2B2 109.9
C12-C22-H2B2 109.9
H2A2-C22-H2B2 108.3
O22-C32-C42 109.06(18)
O22-C32-H3A2 109.9
C42-C32-H3A2 109.9
O22-C32-H3B2 109.9
C42-C32-H3B2 109.9
H3A2-C32-H3B2 108.3
O32-C42-C32 107.62(18)
O32-C42-H4A2 110.2
C32-C42-H4A2 110.2
O32-C42-H4B2 110.2
C32-C42-H4B2 110.2
H4A2-C42-H4B2 108.5
O32-C52-C62 107.65(18)
O32-C52-H5A2 110.2
C62-C52-H5A2 110.2
O32-C52-H5B2 110.2
C62-C52-H5B2 110.2
H5A2-C52-H5B2 108.5
O42-C62-C52 109.01(17)
O42-C62-H6A2 109.9
C52-C62-H6A2 109.9
O42-C62-H6B2 109.9
C52-C62-H6B2 109.9
H6A2-C62-H6B2 108.3
O42-C72-C82 107.33(17)
O42-C72-H7A2 110.2
C82-C72-H7A2 110.2
O42-C72-H7B2 110.2
C82-C72-H7B2 110.2
H7A2-C72-H7B2 108.5
O52-C82-C72 111.84(18)
Page 6

k05086
O52-C82-H8A2 109.2
C72-C82-H8A2 109.2
O52-C82-H8B2 109.2
C72-C82-H8B2 109.2
H8A2-C82-H8B2 107.9
O52-C92-C102 108.36(17)
O52-C92-H9A2 110.0
C102-C92-H9A2 110.0
O52-C92-H9B2 110.0
C102-C92-H9B2 110.0
H9A2-C92-H9B2 108.4
O12-C102-C92 108.35(17)
O12-C102-H10A2 110.0
C92-C102-H10A2 110.0
O12-C102-H10B2 110.0
C92-C102-H10B2 110.0
H10A2-C102-H10B2 108.4
C102-O12-C12 114.42(16)
C22-O22-C32 113.79(16)
C42-O32-C52 113.74(17)
C72-O42-C62 112.89(16)
C82-O52-C92 114.65(16)
O62-Ni22-O112 91.14(6)
O62-Ni22-O72 174.84(7)
O112-Ni22-O72 93.92(6)
O62-Ni22-O82 88.14(6)
O112-Ni22-O82 88.96(7)
O72-Ni22-O82 92.99(6)
O62-Ni22-O92 88.29(6)
O112-Ni22-O92 174.67(6)
O72-Ni22-O92 86.58(6)
O82-Ni22-O92 96.32(6)
O62-Ni22-O102 89.46(6)
O112-Ni22-O102 94.54(6)
O72-Ni22-O102 89.09(6)
O82-Ni22-O102 175.80(6)
O92-Ni22-O102 80.16(6)
Ni22-O62-H6C2 123.1(16)
Ni22-O62-H6D2 114.2(16)
H6C2-O62-H6D2 107.2(19)
Ni22-O72-H7C2 129.7(16)
Ni22-O72-H7D2 116.3(16)
H7C2-O72-H7D2 109.4(19)
Ni22-O82-H8C2 101.7(17)
Ni22-O82-H8D2 111.7(17)
H8C2-O82-H8D2 107.1(19)
Ni22-O112-H11C2 116.7(16)
Ni22-O112-H11D2 104.5(18)
H11C2-O112-H11D2 106.9(19)
O122-N12-O132 120.47(18)
O122-N12-O102 118.72(18)
O132-N12-O102 120.81(18)
N12-O102-Ni22 130.04(14)
O142-N22-O152 120.66(18)
O142-N22-O92 118.75(19)
O152-N22-O92 120.60(18)
N22-O92-Ni22 128.20(13)
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Symmetry transformations used to generate equivalent atoms:
Table 4. Anisotropic displacement parameters (A^2 x 10^3) for k05086.
Page 7

k05086
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
_______________________________________________________________________
C11 14(1) 24(1) 21(1) 3(1) 3(1) -3(1)
C21 13(1) 26(2) 21(1) 1(1) 1(1) -2(1)
C31 19(1) 14(1) 13(1) -1(1) -2(1) -2(1)
C41 21(1) 10(1) 13(1) 0(1) -1(1) 1(1)
C51 13(1) 17(1) 13(1) 0(1) 1(1) 2(1)
C61 13(1) 18(1) 13(1) 1(1) 2(1) -2(1)
C71 21(1) 12(1) 23(1) 1(1) 2(1) -2(1)
C81 22(1) 12(1) 22(1) -3(1) 0(1) -2(1)
C91 26(1) 18(1) 13(1) 1(1) -3(1) 7(1)
C101 19(1) 24(1) 16(1) -3(1) 1(1) 9(1)
O11 20(1) 22(1) 16(1) -2(1) 6(1) -3(1)
O21 11(1) 25(1) 12(1) -3(1) 1(1) 0(1)
O41 18(1) 11(1) 13(1) -1(1) 3(1) 1(1)
O31 10(1) 14(1) 16(1) 2(1) -1(1) 0(1)
O51 17(1) 14(1) 17(1) 2(1) -2(1) 0(1)
Ni11 13(1) 12(1) 8(1) 0(1) 1(1) 1(1)
O61 17(1) 15(1) 8(1) 0(1) 1(1) -4(1)
O71 18(1) 17(1) 8(1) 1(1) -1(1) -5(1)
O91 18(1) 15(1) 14(1) 0(1) 5(1) 2(1)
O111 17(1) 14(1) 10(1) 0(1) -1(1) 2(1)
N11 12(1) 22(1) 10(1) 2(1) -3(1) 0(1)
O101 11(1) 18(1) 13(1) -1(1) 6(1) -3(1)
O121 16(1) 18(1) 13(1) -2(1) 3(1) 4(1)
O131 18(1) 17(1) 19(1) 0(1) 1(1) -8(1)
N21 22(1) 16(1) 13(1) 1(1) 2(1) -1(1)
O81 18(1) 12(1) 20(1) 4(1) -2(1) -3(1)
O141 21(1) 17(1) 42(1) 9(1) 4(1) 5(1)
O151 16(1) 25(1) 28(1) 6(1) 0(1) -7(1)
C12 12(1) 21(1) 18(1) -6(1) -1(1) -2(1)
C22 12(1) 18(1) 21(1) -6(1) 3(1) -2(1)
C32 23(1) 13(1) 14(1) 1(1) -2(1) -4(1)
C42 24(1) 12(1) 17(1) -1(1) -4(1) 1(1)
C52 13(1) 22(1) 14(1) 2(1) 0(1) -1(1)
C62 11(1) 22(1) 12(1) 2(1) -2(1) -1(1)
C72 17(1) 14(1) 20(1) -5(1) 2(1) -1(1)
C82 20(1) 13(1) 17(1) -2(1) 3(1) -1(1)
C92 19(1) 16(1) 13(1) 1(1) 1(1) 5(1)
C102 18(1) 17(1) 13(1) 1(1) 0(1) 7(1)
O12 22(1) 14(1) 14(1) 1(1) -7(1) -2(1)
O22 14(1) 18(1) 13(1) 2(1) 0(1) 2(1)
O32 13(1) 13(1) 17(1) -2(1) 0(1) -3(1)
O42 18(1) 15(1) 12(1) -1(1) -4(1) 0(1)
O52 15(1) 16(1) 14(1) -3(1) 0(1) 2(1)
Ni22 11(1) 13(1) 9(1) -1(1) 0(1) -1(1)
O62 13(1) 18(1) 11(1) -3(1) 2(1) -5(1)
O72 17(1) 22(1) 11(1) -5(1) -3(1) 6(1)
O82 13(1) 16(1) 18(1) -1(1) -3(1) 0(1)
O112 16(1) 15(1) 18(1) 0(1) -5(1) -1(1)
N12 19(1) 17(1) 10(1) 0(1) -1(1) -2(1)
O102 16(1) 10(1) 16(1) 0(1) 1(1) -3(1)
O122 15(1) 18(1) 22(1) 3(1) 0(1) -8(1)
O132 16(1) 21(1) 41(1) 12(1) -7(1) 1(1)
N22 20(1) 14(1) 16(1) 1(1) -2(1) 2(1)
O92 13(1) 11(1) 18(1) -1(1) -1(1) 3(1)
O142 16(1) 15(1) 43(1) 3(1) -2(1) 7(1)
Page 8

k05086
O152 16(1) 15(1) 28(1) 4(1) 1(1) -4(1)
_______________________________________________________________________
Table 5. Hydrogen coordinates ( x 10^4) and isotropic
displacement parameters (A^2 x 10^3) for k05086.
________________________________________________________________
x y z U(eq)
________________________________________________________________
H1A1 817 1754 665 23
H1B1 1622 1493 969 23
H2A1 1339 509 401 24
H2B1 1594 1201 51 24
H3A1 2798 671 -227 18
H3B1 2790 -176 41 18
H4A1 4140 196 372 17
H4B1 4241 145 -148 17
H5A1 5474 1262 -58 17
H5B1 5265 1159 452 17
H6A1 5814 2500 292 18
H6B1 4989 2654 -19 18
H7A1 4221 3645 364 22
H7B1 5114 3760 629 22
H8A1 4391 3532 1290 22
H8B1 3926 4274 1038 22
H9A1 2690 3752 520 23
H9B1 2383 4169 969 23
H10A1 1674 2868 1142 24
H10B1 1223 3374 755 24
H6C1 3598(12) 916(13) 2494(7) 20
H6D1 4228(13) 1474(12) 2486(7) 20
H7C1 3369(12) 1189(14) 897(7) 21
H7D1 4020(14) 1724(11) 918(7) 21
H9C1 4894(14) 105(14) 1421(6) 24
H9D1 4347(13) -179(12) 1713(7) 24
H11C1 3071(15) 2517(13) 1529(5) 21
H11D1 3203(15) 2485(13) 1951(5) 21
H1A2 1866 1203 2388 20
H1B2 1069 1436 2703 20
H2A2 1765 685 3277 20
H2B2 1507 102 2875 20
H3A2 2948 -685 3260 20
H3B2 2925 134 3551 20
H4A2 4368 -415 3484 21
H4B2 4322 -246 2969 21
H5A2 5452 705 2981 19
H5B2 5605 673 3499 19
H6A2 5140 2079 3542 18
H6B2 6018 1976 3263 18
H7A2 5395 3350 2971 21
H7B2 4474 3183 3203 21
H8A2 4258 3948 2555 20
H8B2 4737 3247 2279 20
H9A2 2716 3845 2619 19
H9B2 2986 3301 3034 19
H10A2 1526 3019 2773 19
H10B2 1954 2655 2337 19
H6C2 2689(11) 2481(14) 5040(7) 21
H6D2 3441(13) 2865(12) 4962(7) 21
H7C2 2802(12) 1986(14) 3402(7) 25
H7D2 3539(13) 1613(13) 3528(7) 25
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k05086
H8C2 2414(14) 947(11) 4327(7) 24
H8D2 1763(13) 1397(14) 4160(7) 24
H11C2 1788(13) 3011(13) 3963(7) 24
H11D2 2432(14) 3516(12) 4071(7) 24
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Table 6. Torsion angles [deg] for k05086.
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O11-C11-C21-O21 67.2(2)
O21-C31-C41-O31 -62.2(2)
O31-C51-C61-O41 64.0(2)
O41-C71-C81-O51 -57.5(2)
O51-C91-C101-O11 -73.0(2)
C21-C11-O11-C101 -177.60(18)
C91-C101-O11-C11 153.14(18)
C41-C31-O21-C21 164.74(18)
C11-C21-O21-C31 -161.34(18)
C81-C71-O41-C61 -178.13(18)
C51-C61-O41-C71 -163.88(18)
C61-C51-O31-C41 -168.75(17)
C31-C41-O31-C51 171.62(16)
C101-C91-O51-C81 174.72(17)
C71-C81-O51-C91 -85.8(2)
O121-N11-O101-Ni11 -17.8(3)
O131-N11-O101-Ni11 162.49(13)
O71-Ni11-O101-N11 -45.39(16)
O61-Ni11-O101-N11 133.88(16)
O91-Ni11-O101-N11 47.61(16)
O111-Ni11-O101-N11 -134.21(16)
O81-Ni11-O101-N11 -140.9(3)
O151-N21-O81-Ni11 163.60(14)
O141-N21-O81-Ni11 -16.5(3)
O71-Ni11-O81-N21 120.88(17)
O61-Ni11-O81-N21 -58.68(17)
O91-Ni11-O81-N21 27.94(17)
O111-Ni11-O81-N21 -150.26(17)
O101-Ni11-O81-N21 -143.6(3)
O12-C12-C22-O22 -65.5(2)
O22-C32-C42-O32 66.1(2)
O32-C52-C62-O42 -66.4(2)
O42-C72-C82-O52 58.8(2)
O52-C92-C102-O12 69.4(2)
C92-C102-O12-C12 -155.74(17)
C22-C12-O12-C102 -177.10(17)
C12-C22-O22-C32 154.95(18)
C42-C32-O22-C22 -161.26(18)
C32-C42-O32-C52 -172.22(17)
C62-C52-O32-C42 170.00(17)
C82-C72-O42-C62 -178.73(17)
C52-C62-O42-C72 162.84(18)
C72-C82-O52-C92 83.0(2)
C102-C92-O52-C82 -175.97(17)
O122-N12-O102-Ni22 172.34(13)
O132-N12-O102-Ni22 -7.9(3)
O62-Ni22-O102-N12 -93.83(16)
O112-Ni22-O102-N12 -2.74(16)
O72-Ni22-O102-N12 91.13(16)
O92-Ni22-O102-N12 177.81(16)
O142-N22-O92-Ni22 168.68(14)
O152-N22-O92-Ni22 -11.0(3)
O62-Ni22-O92-N22 105.75(16)
O72-Ni22-O92-N22 -74.82(16)
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k05086
O82-Ni22-O92-N22 17.81(16)
O102-Ni22-O92-N22 -164.50(16)
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Symmetry transformations used to generate equivalent atoms:
Table 7. Hydrogen bonds for k05086 [A and deg.].
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D-H...A d(D-H) d(H...A) d(D...A)