Literature DB >> 21582080

Monomers, dimers, and trimers of [Au(CN)(2)] in a Ba(diaza-18-crown-6) coordination polymer.

Christine M Beavers1, Latisha Paw U, Marilyn M Olmstead.   

Abstract

The structure of the title compound, poly[triaquatetra-μ-cyanido-tetracyanidobis-(1,4,10,13-tetra-oxa-7,16-diaza-cyclo-octa-deca-ne)di-barium(II)tetra-gold(I)], [Au(4)Ba(2)(CN)(8)(C(12)H(26)N(2)O(4))(2)(H(2)O)(3)](n), displays O-H⋯N hydrogen bonding between water molecules and cyano ligands and an unusual pattern of aurophilic inter-actions that yields a monomer, dimer, and trimer of [Au(CN)(2)](-) within the same crystal structure. In two of the five Au positions, the atom resides on a center of inversion. The overall arrangement is that of a coordination polymer assisted by aurophilic and hydrogen-bonded inter-actions.

Entities:  

Year:  2009        PMID: 21582080      PMCID: PMC2968470          DOI: 10.1107/S1600536809005285

Source DB:  PubMed          Journal:  Acta Crystallogr Sect E Struct Rep Online        ISSN: 1600-5368


Related literature

For aurophilic inter­actions, see: Anderson et al. (2007 ▶); Schmidbaur (1995 ▶); Pathaneni & Desiraju (1993 ▶). For the structure of a related Pt(CN)4 2− salt, see: Olmstead et al. (2005 ▶).

Experimental

Crystal data

[Au4Ba2(CN)8(C12H26N2O4)2(H2O)3] M = 1849.45 Triclinic, a = 11.0962 (3) Å b = 15.9223 (5) Å c = 16.5480 (5) Å α = 64.142 (2)° β = 70.523 (2)° γ = 79.027 (3)° V = 2476.90 (13) Å3 Z = 2 Mo Kα radiation μ = 13.43 mm−1 T = 90 K 0.20 × 0.15 × 0.12 mm

Data collection

Bruker SMART APEXII diffractometer Absorption correction: multi-scan (SADABS; Sheldrick, 1996 ▶) T min = 0.174, T max = 0.296 (expected range = 0.117–0.200) 46665 measured reflections 15056 independent reflections 13234 reflections with I > 2σ(I) R int = 0.028

Refinement

R[F 2 > 2σ(F 2)] = 0.021 wR(F 2) = 0.041 S = 1.03 15056 reflections 585 parameters 13 restraints H atoms treated by a mixture of independent and constrained refinement Δρmax = 1.06 e Å−3 Δρmin = −0.89 e Å−3 Data collection: APEX2 (Bruker, 2007 ▶); cell refinement: SAINT (Bruker, 2007 ▶); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 ▶); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008 ▶); molecular graphics: XP in SHELXTL (Sheldrick, 2008 ▶); software used to prepare material for publication: SHELXL97. Crystal structure: contains datablocks I, global. DOI: 10.1107/S1600536809005285/pk2153sup1.cif Structure factors: contains datablocks I. DOI: 10.1107/S1600536809005285/pk2153Isup2.hkl Additional supplementary materials: crystallographic information; 3D view; checkCIF report
[Au4Ba2(CN)8(C12H26N2O4)2(H2O)3]Z = 2
Mr = 1849.45F(000) = 1700
Triclinic, P1Dx = 2.480 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 11.0962 (3) ÅCell parameters from 7386 reflections
b = 15.9223 (5) Åθ = 2.4–31.5°
c = 16.5480 (5) ŵ = 13.43 mm1
α = 64.142 (2)°T = 90 K
β = 70.523 (2)°Prism, colorless
γ = 79.027 (3)°0.20 × 0.15 × 0.12 mm
V = 2476.90 (13) Å3
Bruker SMART APEXII diffractometer15056 independent reflections
Radiation source: fine-focus sealed tube13234 reflections with I > 2σ(I)
graphiteRint = 0.028
Detector resolution: 8.3 pixels mm-1θmax = 30.5°, θmin = 2.0°
ω scansh = −15→15
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)k = −22→22
Tmin = 0.174, Tmax = 0.296l = −23→23
46665 measured reflections
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.021Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.041H atoms treated by a mixture of independent and constrained refinement
S = 1.03w = 1/[σ2(Fo2) + (0.01P)2 + 2.3943P] where P = (Fo2 + 2Fc2)/3
15056 reflections(Δ/σ)max = 0.004
585 parametersΔρmax = 1.06 e Å3
13 restraintsΔρmin = −0.89 e Å3
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.
xyzUiso*/Ueq
Ba10.755709 (15)0.334179 (12)0.759393 (11)0.01240 (3)
Ba20.742307 (15)0.821847 (11)0.765305 (11)0.01231 (3)
Au10.836864 (11)−0.115019 (9)1.242169 (9)0.02120 (3)
Au21.00000.00001.00000.01559 (3)
Au30.551751 (11)0.686535 (8)0.561101 (8)0.01723 (3)
Au40.337214 (11)0.634372 (8)0.764727 (8)0.01702 (3)
Au51.00000.50001.00000.01710 (3)
O10.8799 (2)0.37038 (15)0.56699 (14)0.0192 (4)
O20.49357 (19)0.39306 (16)0.79701 (15)0.0212 (4)
O30.6317 (2)0.37402 (15)0.91746 (15)0.0196 (4)
O41.02624 (19)0.34617 (15)0.68338 (14)0.0178 (4)
O50.6461 (2)0.17261 (17)0.80175 (19)0.0304 (6)
H5C0.711 (2)0.141 (2)0.784 (3)0.036*
H5D0.585 (2)0.160 (3)0.791 (3)0.036*
O60.8761 (3)0.88170 (17)0.56832 (16)0.0346 (6)
O70.6071 (3)0.88026 (18)0.62624 (19)0.0385 (6)
O80.6167 (2)0.86170 (17)0.92912 (16)0.0312 (6)
O90.8862 (3)0.86207 (18)0.86293 (18)0.0361 (6)
O100.8497 (2)0.67323 (16)0.70570 (17)0.0226 (5)
H10C0.9171 (19)0.644 (2)0.717 (2)0.027*
H10D0.803 (3)0.6342 (18)0.711 (3)0.027*
O110.7417 (2)1.01450 (16)0.68894 (17)0.0241 (5)
H11C0.792 (3)1.042 (2)0.696 (2)0.029*
H11D0.711 (3)1.0566 (17)0.6479 (19)0.029*
N10.6063 (3)0.36039 (19)0.63095 (18)0.0200 (5)
H10.597 (4)0.3021 (10)0.644 (3)0.032 (11)*
N20.9045 (2)0.39262 (18)0.84017 (18)0.0181 (5)
H20.917 (3)0.4529 (9)0.812 (2)0.030 (10)*
N30.5818 (3)−0.1406 (2)1.2162 (2)0.0325 (7)
N41.0905 (3)−0.1036 (3)1.2788 (2)0.0372 (8)
N50.8290 (2)0.17401 (19)0.90908 (18)0.0203 (5)
N60.7368 (3)0.53453 (19)0.66500 (19)0.0221 (5)
N70.3765 (3)0.8392 (2)0.4486 (2)0.0298 (6)
N80.1005 (3)0.5907 (2)0.72896 (19)0.0249 (6)
N90.5559 (3)0.68713 (19)0.81265 (18)0.0216 (5)
N100.4887 (2)0.9078 (2)0.7923 (2)0.0276 (6)
H100.508 (3)0.9636 (12)0.779 (3)0.033*
N111.0211 (3)0.8329 (2)0.6984 (2)0.0293 (7)
H111.036 (4)0.7737 (9)0.712 (3)0.035*
N120.8064 (3)0.65633 (19)0.91243 (18)0.0217 (5)
C10.8104 (3)0.3508 (2)0.5183 (2)0.0245 (7)
H1D0.80240.28260.54300.029*
H1B0.85660.37340.45070.029*
C20.6811 (3)0.3991 (2)0.5322 (2)0.0250 (7)
H1C0.69000.46660.51120.030*
H2B0.63540.39180.49360.030*
C30.4815 (3)0.4099 (2)0.6491 (2)0.0252 (7)
H3A0.42720.39970.61760.030*
H3B0.49320.47780.62260.030*
C40.4152 (3)0.3767 (2)0.7524 (2)0.0253 (7)
H4A0.33090.41080.76310.030*
H4B0.40090.30910.77920.030*
C50.4311 (3)0.3700 (2)0.8944 (2)0.0259 (7)
H5A0.43160.30130.92950.031*
H5B0.34100.39490.90320.031*
C60.5012 (3)0.4122 (2)0.9303 (2)0.0252 (7)
H6A0.49990.48100.89570.030*
H6B0.45900.39760.99760.030*
C70.7032 (3)0.4129 (2)0.9502 (2)0.0252 (7)
H7A0.66080.40121.01690.030*
H7B0.70710.48120.91340.030*
C80.8359 (3)0.3674 (2)0.9393 (2)0.0231 (7)
H8A0.88320.38780.96830.028*
H8B0.83090.29870.97190.028*
C91.0344 (3)0.3478 (2)0.8259 (2)0.0236 (7)
H9B1.02920.27900.85810.028*
H9C1.08490.36740.85340.028*
C101.1001 (3)0.3746 (2)0.7230 (2)0.0240 (7)
H10A1.10850.44310.69090.029*
H10B1.18700.34380.71420.029*
C111.0825 (3)0.3751 (2)0.5846 (2)0.0243 (7)
H11A1.17330.35200.57170.029*
H11B1.07930.44420.55350.029*
C121.0113 (3)0.3369 (2)0.5466 (2)0.0226 (6)
H12A1.04910.35760.47800.027*
H12B1.01730.26780.57570.027*
C130.9970 (3)−0.1053 (2)1.2646 (2)0.0248 (7)
C140.6740 (3)−0.1307 (2)1.2255 (2)0.0243 (7)
C150.8885 (3)0.1093 (2)0.9446 (2)0.0175 (6)
C160.6695 (3)0.5908 (2)0.6263 (2)0.0179 (6)
C170.4399 (3)0.7836 (2)0.4903 (2)0.0217 (6)
C180.1896 (3)0.6048 (2)0.7407 (2)0.0204 (6)
C190.4775 (3)0.6657 (2)0.7950 (2)0.0188 (6)
C200.8099 (5)0.8607 (3)0.5204 (3)0.0476 (12)
H20A0.79890.79260.54790.057*
H20B0.85900.87990.45350.057*
C210.6840 (5)0.9118 (3)0.5291 (3)0.0479 (12)
H21A0.69600.97960.50380.058*
H21B0.63850.90210.49180.058*
C220.4890 (4)0.9331 (3)0.6355 (3)0.0411 (10)
H22A0.43890.92430.60040.049*
H22B0.50521.00030.60850.049*
C230.4141 (3)0.9032 (3)0.7363 (3)0.0441 (11)
H23A0.33520.94410.74190.053*
H23B0.38850.83840.76090.053*
C240.4193 (4)0.8799 (3)0.8896 (3)0.0449 (11)
H24A0.41070.81150.91940.054*
H24B0.33240.91070.89580.054*
C250.4878 (4)0.9064 (3)0.9372 (3)0.0449 (12)
H25A0.49340.97520.90870.054*
H25B0.43950.88731.00410.054*
C260.6879 (5)0.8926 (3)0.9667 (3)0.0441 (11)
H26A0.64190.88061.03290.053*
H26B0.69840.96070.93140.053*
C270.8161 (4)0.8417 (3)0.9603 (3)0.0430 (11)
H27A0.86510.86090.98910.052*
H27B0.80530.77360.99510.052*
C281.0160 (4)0.8261 (3)0.8502 (3)0.0439 (11)
H28A1.01890.75690.87890.053*
H28B1.05920.84750.88080.053*
C291.0828 (3)0.8602 (3)0.7471 (3)0.0453 (11)
H29A1.08410.92920.72000.054*
H29B1.17250.83460.73780.054*
C301.0738 (4)0.8775 (3)0.5983 (3)0.0507 (13)
H30A1.16650.86040.58110.061*
H30B1.06320.94620.57810.061*
C311.0091 (4)0.8489 (3)0.5484 (3)0.0485 (12)
H31A1.05090.87660.48010.058*
H31B1.01570.78010.57010.058*
C320.8760 (3)0.5980 (2)0.9448 (2)0.0186 (6)
U11U22U33U12U13U23
Ba10.01125 (7)0.01328 (8)0.01126 (7)−0.00179 (6)−0.00387 (6)−0.00274 (6)
Ba20.01208 (7)0.01168 (8)0.01154 (7)−0.00047 (6)−0.00365 (6)−0.00308 (6)
Au10.02148 (6)0.02113 (6)0.02549 (6)0.00010 (5)−0.00862 (5)−0.01244 (5)
Au20.01522 (7)0.01358 (7)0.01744 (7)0.00157 (6)−0.00750 (6)−0.00462 (6)
Au30.01753 (5)0.01549 (6)0.01742 (5)−0.00105 (4)−0.00516 (4)−0.00528 (4)
Au40.01769 (5)0.01667 (6)0.01733 (5)−0.00038 (4)−0.00625 (4)−0.00666 (4)
Au50.01969 (8)0.01373 (8)0.01890 (8)0.00225 (6)−0.01073 (6)−0.00489 (6)
O10.0210 (11)0.0224 (12)0.0160 (10)−0.0025 (9)−0.0038 (8)−0.0099 (9)
O20.0146 (10)0.0233 (12)0.0211 (11)−0.0044 (9)−0.0029 (8)−0.0050 (9)
O30.0197 (11)0.0173 (11)0.0204 (11)0.0014 (8)−0.0026 (9)−0.0096 (9)
O40.0138 (10)0.0186 (11)0.0186 (10)−0.0028 (8)−0.0028 (8)−0.0057 (9)
O50.0321 (14)0.0211 (13)0.0455 (16)0.0010 (11)−0.0217 (12)−0.0133 (12)
O60.0570 (17)0.0228 (13)0.0167 (12)−0.0110 (12)0.0039 (11)−0.0085 (10)
O70.0507 (17)0.0250 (14)0.0415 (16)−0.0065 (12)−0.0318 (14)0.0006 (12)
O80.0482 (16)0.0201 (12)0.0181 (12)0.0000 (11)−0.0005 (11)−0.0083 (10)
O90.0453 (16)0.0313 (15)0.0348 (14)−0.0091 (12)−0.0259 (13)−0.0028 (12)
O100.0205 (11)0.0212 (12)0.0301 (12)−0.0005 (9)−0.0100 (10)−0.0121 (10)
O110.0274 (12)0.0167 (12)0.0290 (13)−0.0023 (9)−0.0157 (10)−0.0038 (10)
N10.0242 (13)0.0149 (13)0.0211 (13)−0.0020 (11)−0.0116 (11)−0.0033 (11)
N20.0242 (13)0.0143 (13)0.0168 (12)−0.0027 (10)−0.0090 (10)−0.0041 (10)
N30.0294 (16)0.0315 (17)0.0419 (19)0.0025 (13)−0.0157 (14)−0.0171 (15)
N40.0334 (17)0.053 (2)0.0303 (17)−0.0164 (15)−0.0080 (14)−0.0169 (16)
N50.0198 (13)0.0196 (14)0.0206 (13)−0.0001 (10)−0.0064 (11)−0.0071 (11)
N60.0242 (14)0.0173 (13)0.0232 (14)−0.0034 (11)−0.0046 (11)−0.0075 (11)
N70.0289 (15)0.0247 (16)0.0292 (16)−0.0028 (12)−0.0103 (13)−0.0029 (13)
N80.0240 (14)0.0292 (16)0.0251 (14)0.0018 (12)−0.0080 (12)−0.0145 (13)
N90.0240 (13)0.0176 (13)0.0198 (13)−0.0013 (11)−0.0081 (11)−0.0033 (11)
N100.0115 (12)0.0229 (15)0.0368 (17)−0.0031 (11)0.0001 (11)−0.0059 (13)
N110.0139 (13)0.0155 (14)0.0452 (18)−0.0019 (11)−0.0018 (12)−0.0047 (13)
N120.0233 (13)0.0185 (14)0.0213 (13)−0.0015 (11)−0.0060 (11)−0.0062 (11)
C10.0352 (18)0.0253 (17)0.0186 (15)−0.0042 (14)−0.0113 (14)−0.0100 (13)
C20.0350 (18)0.0220 (17)0.0221 (16)−0.0047 (14)−0.0163 (14)−0.0053 (13)
C30.0243 (16)0.0192 (16)0.0372 (19)0.0004 (13)−0.0207 (15)−0.0078 (14)
C40.0152 (14)0.0203 (16)0.040 (2)0.0004 (12)−0.0115 (14)−0.0100 (15)
C50.0182 (15)0.0244 (17)0.0198 (16)−0.0035 (13)0.0032 (12)−0.0006 (13)
C60.0243 (16)0.0229 (17)0.0210 (16)0.0068 (13)−0.0030 (13)−0.0079 (14)
C70.0357 (18)0.0237 (17)0.0198 (16)−0.0030 (14)−0.0058 (14)−0.0128 (14)
C80.0327 (17)0.0239 (17)0.0176 (15)−0.0064 (14)−0.0091 (13)−0.0094 (13)
C90.0222 (16)0.0237 (17)0.0256 (17)−0.0095 (13)−0.0098 (13)−0.0049 (14)
C100.0152 (14)0.0251 (17)0.0313 (18)−0.0070 (12)−0.0064 (13)−0.0087 (14)
C110.0153 (14)0.0285 (18)0.0197 (16)−0.0054 (13)0.0036 (12)−0.0058 (14)
C120.0253 (16)0.0215 (16)0.0177 (15)0.0008 (13)−0.0003 (12)−0.0099 (13)
C130.0278 (17)0.0277 (18)0.0198 (16)−0.0079 (14)−0.0042 (13)−0.0096 (14)
C140.0296 (17)0.0190 (16)0.0306 (18)0.0036 (13)−0.0137 (14)−0.0139 (14)
C150.0165 (14)0.0162 (15)0.0181 (14)−0.0011 (11)−0.0050 (11)−0.0052 (12)
C160.0195 (14)0.0155 (15)0.0189 (14)−0.0038 (11)−0.0024 (12)−0.0081 (12)
C170.0187 (15)0.0221 (16)0.0202 (15)−0.0026 (12)−0.0040 (12)−0.0054 (13)
C180.0217 (15)0.0193 (16)0.0214 (15)0.0036 (12)−0.0083 (12)−0.0095 (13)
C190.0228 (15)0.0173 (15)0.0136 (14)−0.0019 (12)−0.0051 (12)−0.0035 (12)
C200.095 (4)0.029 (2)0.0180 (18)−0.012 (2)−0.013 (2)−0.0068 (16)
C210.102 (4)0.027 (2)0.0231 (19)−0.023 (2)−0.035 (2)0.0036 (16)
C220.048 (2)0.0212 (19)0.061 (3)−0.0042 (17)−0.041 (2)−0.0035 (18)
C230.0218 (18)0.0214 (19)0.096 (4)0.0069 (15)−0.032 (2)−0.022 (2)
C240.0221 (18)0.031 (2)0.049 (3)−0.0013 (16)0.0132 (17)−0.0044 (19)
C250.052 (3)0.0237 (19)0.0247 (19)0.0129 (18)0.0159 (17)−0.0049 (16)
C260.090 (3)0.025 (2)0.0240 (19)−0.003 (2)−0.021 (2)−0.0123 (16)
C270.085 (3)0.029 (2)0.0265 (19)−0.019 (2)−0.034 (2)−0.0020 (16)
C280.045 (2)0.025 (2)0.068 (3)−0.0060 (17)−0.042 (2)−0.004 (2)
C290.0190 (17)0.026 (2)0.090 (4)0.0009 (15)−0.021 (2)−0.020 (2)
C300.029 (2)0.033 (2)0.071 (3)−0.0104 (17)0.023 (2)−0.027 (2)
C310.057 (3)0.029 (2)0.035 (2)−0.0129 (19)0.0285 (19)−0.0169 (18)
C320.0224 (15)0.0163 (15)0.0167 (14)−0.0014 (12)−0.0069 (12)−0.0051 (12)
Ba1—N12.959 (2)N10—C231.463 (5)
Ba1—N22.919 (2)N10—H100.87 (3)
Ba1—N52.889 (3)N11—C301.441 (5)
Ba1—N62.877 (3)N11—C291.447 (5)
Ba1—O12.854 (2)N11—H110.87 (3)
Ba1—O22.827 (2)N12—C321.147 (4)
Ba1—O32.802 (2)C1—C21.489 (5)
Ba1—O42.850 (2)C1—H1D0.9900
Ba1—O52.764 (2)C1—H1B0.9900
Ba2—N92.939 (3)C2—H1C0.9900
Ba2—N102.867 (3)C2—H2B0.9900
Ba2—N112.929 (3)C3—C41.505 (5)
Ba2—N122.867 (3)C3—H3A0.9900
Ba2—O62.888 (2)C3—H3B0.9900
Ba2—O72.884 (2)C4—H4A0.9900
Ba2—O82.888 (2)C4—H4B0.9900
Ba2—O92.929 (2)C5—C61.505 (5)
Ba2—O102.859 (2)C5—H5A0.9900
Ba2—O112.761 (2)C5—H5B0.9900
Au1—Au23.5655 (2)C6—H6A0.9900
Au1—C131.978 (3)C6—H6B0.9900
Au1—C141.991 (3)C7—C81.502 (5)
Au2—C15i1.986 (3)C7—H7A0.9900
Au2—C151.986 (3)C7—H7B0.9900
Au3—C161.985 (3)C8—H8A0.9900
Au3—C171.990 (3)C8—H8B0.9900
Au3—Au43.2670 (2)C9—C101.506 (4)
Au4—C181.988 (3)C9—H9B0.9900
Au4—C191.989 (3)C9—H9C0.9900
Au5—C32ii1.985 (3)C10—H10A0.9900
Au5—C321.985 (3)C10—H10B0.9900
O1—C121.434 (4)C11—C121.495 (4)
O1—C11.438 (3)C11—H11A0.9900
O2—C51.432 (4)C11—H11B0.9900
O2—C41.432 (4)C12—H12A0.9900
O3—C71.440 (4)C12—H12B0.9900
O3—C61.443 (4)C20—C211.474 (6)
O4—C111.431 (4)C20—H20A0.9900
O4—C101.437 (3)C20—H20B0.9900
O5—H5C0.84 (3)C21—H21A0.9900
O5—H5D0.83 (3)C21—H21B0.9900
O6—C201.413 (5)C22—C231.494 (6)
O6—C311.447 (5)C22—H22A0.9900
O7—C221.417 (5)C22—H22B0.9900
O7—C211.452 (5)C23—H23A0.9900
O8—C261.412 (5)C23—H23B0.9900
O8—C251.462 (5)C24—C251.478 (6)
O9—C281.427 (5)C24—H24A0.9900
O9—C271.453 (5)C24—H24B0.9900
O10—H10C0.83 (4)C25—H25A0.9900
O10—H10D0.84 (4)C25—H25B0.9900
O11—H11C0.84 (4)C26—C271.492 (6)
O11—H11D0.84 (3)C26—H26A0.9900
N1—C31.464 (4)C26—H26B0.9900
N1—C21.467 (4)C27—H27A0.9900
N1—H10.88 (3)C27—H27B0.9900
N2—C81.463 (4)C28—C291.501 (6)
N2—C91.473 (4)C28—H28A0.9900
N2—H20.88 (3)C28—H28B0.9900
N3—C141.134 (4)C29—H29A0.9900
N4—C131.145 (4)C29—H29B0.9900
N5—C151.147 (4)C30—C311.500 (6)
N6—C161.155 (4)C30—H30A0.9900
N7—C171.145 (4)C30—H30B0.9900
N8—C181.147 (4)C31—H31A0.9900
N9—C191.152 (4)C31—H31B0.9900
N10—C241.437 (5)
O5—Ba1—O3102.83 (7)O1—C1—H1D110.0
O5—Ba1—O279.48 (7)C2—C1—H1D110.0
O3—Ba1—O259.26 (6)O1—C1—H1B110.0
O5—Ba1—O4119.33 (7)C2—C1—H1B110.0
O3—Ba1—O4119.43 (6)H1D—C1—H1B108.4
O2—Ba1—O4159.10 (6)N1—C2—C1111.0 (3)
O5—Ba1—O196.10 (7)N1—C2—H1C109.4
O3—Ba1—O1157.80 (6)C1—C2—H1C109.4
O2—Ba1—O1114.11 (6)N1—C2—H2B109.4
O4—Ba1—O158.19 (6)C1—C2—H2B109.4
O5—Ba1—N6143.22 (7)H1C—C2—H2B108.0
O3—Ba1—N682.11 (7)N1—C3—C4111.3 (3)
O2—Ba1—N671.92 (7)N1—C3—H3A109.4
O4—Ba1—N687.18 (7)C4—C3—H3A109.4
O1—Ba1—N675.77 (7)N1—C3—H3B109.4
O5—Ba1—N566.95 (7)C4—C3—H3B109.4
O3—Ba1—N576.74 (7)H3A—C3—H3B108.0
O2—Ba1—N5115.92 (7)O2—C4—C3108.9 (2)
O4—Ba1—N581.94 (7)O2—C4—H4A109.9
O1—Ba1—N5122.06 (7)C3—C4—H4A109.9
N6—Ba1—N5147.29 (7)O2—C4—H4B109.9
O5—Ba1—N2136.59 (7)C3—C4—H4B109.9
O3—Ba1—N260.51 (7)H4A—C4—H4B108.3
O2—Ba1—N2114.90 (7)O2—C5—C6108.6 (3)
O4—Ba1—N258.94 (7)O2—C5—H5A110.0
O1—Ba1—N2111.94 (7)C6—C5—H5A110.0
N6—Ba1—N277.83 (7)O2—C5—H5B110.0
N5—Ba1—N270.12 (7)C6—C5—H5B110.0
O5—Ba1—N167.30 (7)H5A—C5—H5B108.3
O3—Ba1—N1118.09 (7)O3—C6—C5108.8 (3)
O2—Ba1—N158.85 (7)O3—C6—H6A109.9
O4—Ba1—N1117.43 (7)C5—C6—H6A109.9
O1—Ba1—N159.24 (7)O3—C6—H6B109.9
N6—Ba1—N178.16 (7)C5—C6—H6B109.9
N5—Ba1—N1134.01 (7)H6A—C6—H6B108.3
N2—Ba1—N1155.87 (7)O3—C7—C8108.5 (2)
O11—Ba2—O10137.70 (7)O3—C7—H7A110.0
O11—Ba2—N12143.24 (7)C8—C7—H7A110.0
O10—Ba2—N1267.64 (7)O3—C7—H7B110.0
O11—Ba2—N1067.46 (8)C8—C7—H7B110.0
O10—Ba2—N10131.20 (8)H7A—C7—H7B108.4
N12—Ba2—N10120.42 (8)N2—C8—C7110.5 (3)
O11—Ba2—O775.90 (7)N2—C8—H8A109.5
O10—Ba2—O784.97 (7)C7—C8—H8A109.5
N12—Ba2—O7140.41 (7)N2—C8—H8B109.5
N10—Ba2—O758.47 (9)C7—C8—H8B109.5
O11—Ba2—O878.61 (7)H8A—C8—H8B108.1
O10—Ba2—O8143.09 (7)N2—C9—C10110.5 (3)
N12—Ba2—O877.51 (7)N2—C9—H9B109.5
N10—Ba2—O858.82 (8)C10—C9—H9B109.5
O7—Ba2—O8117.22 (8)N2—C9—H9C109.5
O11—Ba2—O672.53 (7)C10—C9—H9C109.5
O10—Ba2—O665.32 (7)H9B—C9—H9C108.1
N12—Ba2—O6125.57 (8)O4—C10—C9109.3 (2)
N10—Ba2—O6110.74 (8)O4—C10—H10A109.8
O7—Ba2—O658.40 (8)C9—C10—H10A109.8
O8—Ba2—O6151.00 (7)O4—C10—H10B109.8
O11—Ba2—O975.86 (7)C9—C10—H10B109.8
O10—Ba2—O9115.52 (7)H10A—C10—H10B108.3
N12—Ba2—O967.84 (7)O4—C11—C12109.7 (3)
N10—Ba2—O9111.03 (8)O4—C11—H11A109.7
O7—Ba2—O9151.71 (7)C12—C11—H11A109.7
O8—Ba2—O958.02 (8)O4—C11—H11B109.7
O6—Ba2—O9110.70 (8)C12—C11—H11B109.7
O11—Ba2—N1184.00 (7)H11A—C11—H11B108.2
O10—Ba2—N1171.79 (7)O1—C12—C11108.6 (2)
N12—Ba2—N1181.66 (8)O1—C12—H12A110.0
N10—Ba2—N11151.42 (8)C11—C12—H12A110.0
O7—Ba2—N11117.33 (9)O1—C12—H12B110.0
O8—Ba2—N11115.65 (8)C11—C12—H12B110.0
O6—Ba2—N1158.97 (9)H12A—C12—H12B108.3
O9—Ba2—N1157.70 (9)N4—C13—Au1177.1 (3)
O11—Ba2—N9134.24 (7)N3—C14—Au1179.2 (3)
O10—Ba2—N966.20 (7)N5—C15—Au2176.8 (3)
N12—Ba2—N975.11 (7)N6—C16—Au3179.2 (3)
N10—Ba2—N970.20 (8)N7—C17—Au3179.1 (3)
O7—Ba2—N967.68 (7)N8—C18—Au4176.4 (3)
O8—Ba2—N993.98 (7)N9—C19—Au4177.2 (3)
O6—Ba2—N9108.12 (7)O6—C20—C21108.0 (3)
O9—Ba2—N9137.08 (7)O6—C20—H20A110.1
N11—Ba2—N9137.13 (8)C21—C20—H20A110.1
C13—Au1—C14177.12 (14)O6—C20—H20B110.1
C15i—Au2—C15179.999 (1)C21—C20—H20B110.1
C16—Au3—C17177.40 (13)H20A—C20—H20B108.4
C16—Au3—Au487.75 (9)O7—C21—C20111.0 (3)
C17—Au3—Au494.85 (9)O7—C21—H21A109.4
C18—Au4—C19176.60 (12)C20—C21—H21A109.4
C18—Au4—Au3101.99 (9)O7—C21—H21B109.4
C19—Au4—Au381.12 (8)C20—C21—H21B109.4
C32ii—Au5—C32179.998 (2)H21A—C21—H21B108.0
C12—O1—C1111.8 (2)O7—C22—C23110.4 (3)
C12—O1—Ba1115.33 (16)O7—C22—H22A109.6
C1—O1—Ba1116.57 (18)C23—C22—H22A109.6
C5—O2—C4111.7 (2)O7—C22—H22B109.6
C5—O2—Ba1113.39 (17)C23—C22—H22B109.6
C4—O2—Ba1119.24 (18)H22A—C22—H22B108.1
C7—O3—C6110.9 (2)N10—C23—C22111.5 (3)
C7—O3—Ba1118.93 (17)N10—C23—H23A109.3
C6—O3—Ba1119.53 (17)C22—C23—H23A109.3
C11—O4—C10110.8 (2)N10—C23—H23B109.3
C11—O4—Ba1119.65 (16)C22—C23—H23B109.3
C10—O4—Ba1121.32 (17)H23A—C23—H23B108.0
Ba1—O5—H5C101 (3)N10—C24—C25109.8 (3)
Ba1—O5—H5D136 (3)N10—C24—H24A109.7
H5C—O5—H5D107 (3)C25—C24—H24A109.7
C20—O6—C31111.5 (3)N10—C24—H24B109.7
C20—O6—Ba2111.6 (2)C25—C24—H24B109.7
C31—O6—Ba2114.4 (2)H24A—C24—H24B108.2
C22—O7—C21111.1 (3)O8—C25—C24110.8 (3)
C22—O7—Ba2120.4 (2)O8—C25—H25A109.5
C21—O7—Ba2116.8 (2)C24—C25—H25A109.5
C26—O8—C25111.7 (3)O8—C25—H25B109.5
C26—O8—Ba2120.0 (2)C24—C25—H25B109.5
C25—O8—Ba2117.8 (2)H25A—C25—H25B108.1
C28—O9—C27113.4 (3)O8—C26—C27109.3 (3)
C28—O9—Ba2115.4 (2)O8—C26—H26A109.8
C27—O9—Ba2112.4 (2)C27—C26—H26A109.8
Ba2—O10—H10C120 (2)O8—C26—H26B109.8
Ba2—O10—H10D121 (2)C27—C26—H26B109.8
H10C—O10—H10D106 (3)H26A—C26—H26B108.3
Ba2—O11—H11C121 (2)O9—C27—C26110.1 (3)
Ba2—O11—H11D134 (2)O9—C27—H27A109.6
H11C—O11—H11D104 (3)C26—C27—H27A109.6
C3—N1—C2112.9 (2)O9—C27—H27B109.6
C3—N1—Ba1114.07 (18)C26—C27—H27B109.6
C2—N1—Ba1112.68 (18)H27A—C27—H27B108.2
C3—N1—H1111 (2)O9—C28—C29108.8 (3)
C2—N1—H1105 (2)O9—C28—H28A109.9
Ba1—N1—H1100 (2)C29—C28—H28A109.9
C8—N2—C9112.6 (2)O9—C28—H28B109.9
C8—N2—Ba1107.68 (17)C29—C28—H28B109.9
C9—N2—Ba1109.42 (17)H28A—C28—H28B108.3
C8—N2—H2110 (2)N11—C29—C28112.2 (3)
C9—N2—H2104 (2)N11—C29—H29A109.2
Ba1—N2—H2113 (2)C28—C29—H29A109.2
C15—N5—Ba1158.4 (2)N11—C29—H29B109.2
C16—N6—Ba1137.8 (2)C28—C29—H29B109.2
C19—N9—Ba2149.6 (2)H29A—C29—H29B107.9
C24—N10—C23113.0 (3)N11—C30—C31111.3 (3)
C24—N10—Ba2112.3 (2)N11—C30—H30A109.4
C23—N10—Ba2115.7 (2)C31—C30—H30A109.4
C24—N10—H10100 (3)N11—C30—H30B109.4
C23—N10—H10116 (3)C31—C30—H30B109.4
Ba2—N10—H1098 (3)H30A—C30—H30B108.0
C30—N11—C29111.7 (3)O6—C31—C30108.3 (3)
C30—N11—Ba2115.4 (2)O6—C31—H31A110.0
C29—N11—Ba2118.3 (2)C30—C31—H31A110.0
C30—N11—H11105 (3)O6—C31—H31B110.0
C29—N11—H11110 (3)C30—C31—H31B110.0
Ba2—N11—H1195 (3)H31A—C31—H31B108.4
C32—N12—Ba2153.4 (2)N12—C32—Au5178.2 (3)
O1—C1—C2108.5 (2)
C14—Au1—Au2—C1553.73 (13)O3—Ba1—N1—C2141.49 (19)
C13—Au1—Au2—C15−127.71 (13)O2—Ba1—N1—C2143.1 (2)
C14—Au1—Au2—C15i−126.27 (13)O4—Ba1—N1—C2−13.3 (2)
C13—Au1—Au2—C15i52.29 (13)O1—Ba1—N1—C2−13.15 (19)
C16—Au3—Au4—C18−125.59 (12)N6—Ba1—N1—C267.2 (2)
C17—Au3—Au4—C1854.37 (13)N5—Ba1—N1—C2−119.6 (2)
C16—Au3—Au4—C1955.81 (12)N2—Ba1—N1—C261.5 (3)
C17—Au3—Au4—C19−124.22 (13)O5—Ba1—N2—C8−51.2 (2)
O5—Ba1—O1—C12−95.75 (19)O3—Ba1—N2—C825.70 (18)
O3—Ba1—O1—C12115.7 (2)O2—Ba1—N2—C850.2 (2)
O2—Ba1—O1—C12−176.93 (18)O4—Ba1—N2—C8−152.5 (2)
O4—Ba1—O1—C1225.14 (18)O1—Ba1—N2—C8−177.53 (18)
N6—Ba1—O1—C12120.7 (2)N6—Ba1—N2—C8113.4 (2)
N5—Ba1—O1—C12−29.2 (2)N5—Ba1—N2—C8−59.96 (19)
N2—Ba1—O1—C1250.4 (2)N1—Ba1—N2—C8119.2 (2)
N1—Ba1—O1—C12−154.7 (2)O5—Ba1—N2—C971.4 (2)
O5—Ba1—O1—C138.4 (2)O3—Ba1—N2—C9148.3 (2)
O3—Ba1—O1—C1−110.1 (2)O2—Ba1—N2—C9172.83 (17)
O2—Ba1—O1—C1−42.8 (2)O4—Ba1—N2—C9−29.84 (17)
O4—Ba1—O1—C1159.3 (2)O1—Ba1—N2—C9−54.9 (2)
N6—Ba1—O1—C1−105.1 (2)N6—Ba1—N2—C9−123.9 (2)
N5—Ba1—O1—C1104.9 (2)N5—Ba1—N2—C962.67 (19)
N2—Ba1—O1—C1−175.44 (19)N1—Ba1—N2—C9−118.2 (2)
N1—Ba1—O1—C1−20.59 (19)O5—Ba1—N5—C1592.1 (6)
O5—Ba1—O2—C584.9 (2)O3—Ba1—N5—C15−157.5 (6)
O3—Ba1—O2—C5−27.02 (19)O2—Ba1—N5—C15156.8 (6)
O4—Ba1—O2—C5−119.6 (2)O4—Ba1—N5—C15−34.6 (6)
O1—Ba1—O2—C5176.92 (19)O1—Ba1—N5—C159.6 (7)
N6—Ba1—O2—C5−118.5 (2)N6—Ba1—N5—C15−106.4 (6)
N5—Ba1—O2—C527.1 (2)N2—Ba1—N5—C15−94.4 (6)
N2—Ba1—O2—C5−51.9 (2)N1—Ba1—N5—C1586.0 (6)
N1—Ba1—O2—C5154.6 (2)O5—Ba1—N6—C164.4 (4)
O5—Ba1—O2—C4−49.8 (2)O3—Ba1—N6—C16−96.5 (3)
O3—Ba1—O2—C4−161.8 (2)O2—Ba1—N6—C16−36.4 (3)
O4—Ba1—O2—C4105.7 (2)O4—Ba1—N6—C16143.2 (3)
O1—Ba1—O2—C442.2 (2)O1—Ba1—N6—C1685.4 (3)
N6—Ba1—O2—C4106.7 (2)N5—Ba1—N6—C16−146.4 (3)
N5—Ba1—O2—C4−107.6 (2)N2—Ba1—N6—C16−157.9 (4)
N2—Ba1—O2—C4173.4 (2)N1—Ba1—N6—C1624.5 (3)
N1—Ba1—O2—C419.9 (2)O11—Ba2—N9—C1938.5 (5)
O5—Ba1—O3—C7143.6 (2)O10—Ba2—N9—C19−95.8 (5)
O2—Ba1—O3—C7−147.1 (2)N12—Ba2—N9—C19−167.6 (5)
O4—Ba1—O3—C78.8 (2)N10—Ba2—N9—C1961.7 (5)
O1—Ba1—O3—C7−68.5 (3)O7—Ba2—N9—C19−1.4 (5)
N6—Ba1—O3—C7−73.4 (2)O8—Ba2—N9—C19116.4 (5)
N5—Ba1—O3—C781.4 (2)O6—Ba2—N9—C19−44.5 (5)
N2—Ba1—O3—C77.0 (2)O9—Ba2—N9—C19161.6 (4)
N1—Ba1—O3—C7−145.5 (2)N11—Ba2—N9—C19−108.1 (5)
O5—Ba1—O3—C6−75.0 (2)O11—Ba2—N10—C24−120.0 (3)
O2—Ba1—O3—C6−5.7 (2)O10—Ba2—N10—C24105.5 (3)
O4—Ba1—O3—C6150.1 (2)N12—Ba2—N10—C2419.6 (3)
O1—Ba1—O3—C672.8 (3)O7—Ba2—N10—C24153.1 (3)
N6—Ba1—O3—C667.9 (2)O8—Ba2—N10—C24−29.9 (2)
N5—Ba1—O3—C6−137.2 (2)O6—Ba2—N10—C24−179.7 (2)
N2—Ba1—O3—C6148.3 (2)O9—Ba2—N10—C24−56.3 (3)
N1—Ba1—O3—C6−4.1 (2)N11—Ba2—N10—C24−116.9 (3)
O5—Ba1—O4—C1185.4 (2)N9—Ba2—N10—C2477.8 (3)
O3—Ba1—O4—C11−147.1 (2)O11—Ba2—N10—C23108.2 (3)
O2—Ba1—O4—C11−66.7 (3)O10—Ba2—N10—C23−26.3 (3)
O1—Ba1—O4—C117.2 (2)N12—Ba2—N10—C23−112.1 (2)
N6—Ba1—O4—C11−67.8 (2)O7—Ba2—N10—C2321.3 (2)
N5—Ba1—O4—C11143.2 (2)O8—Ba2—N10—C23−161.7 (3)
N2—Ba1—O4—C11−145.2 (2)O6—Ba2—N10—C2348.5 (3)
N1—Ba1—O4—C117.3 (2)O9—Ba2—N10—C23171.9 (2)
O5—Ba1—O4—C10−129.2 (2)N11—Ba2—N10—C23111.3 (3)
O3—Ba1—O4—C10−1.6 (2)N9—Ba2—N10—C23−54.0 (2)
O2—Ba1—O4—C1078.7 (3)O11—Ba2—N11—C30−63.8 (2)
O1—Ba1—O4—C10152.7 (2)O10—Ba2—N11—C3081.0 (2)
N6—Ba1—O4—C1077.7 (2)N12—Ba2—N11—C30150.2 (3)
N5—Ba1—O4—C10−71.4 (2)N10—Ba2—N11—C30−66.7 (3)
N2—Ba1—O4—C100.2 (2)O7—Ba2—N11—C306.9 (3)
N1—Ba1—O4—C10152.8 (2)O8—Ba2—N11—C30−138.1 (2)
O11—Ba2—O6—C20−114.7 (2)O6—Ba2—N11—C309.4 (2)
O10—Ba2—O6—C2069.0 (2)O9—Ba2—N11—C30−140.8 (3)
N12—Ba2—O6—C20101.5 (2)N9—Ba2—N11—C3092.8 (3)
N10—Ba2—O6—C20−58.0 (3)O11—Ba2—N11—C2972.4 (3)
O7—Ba2—O6—C20−30.8 (2)O10—Ba2—N11—C29−142.8 (3)
O8—Ba2—O6—C20−120.7 (3)N12—Ba2—N11—C29−73.6 (3)
O9—Ba2—O6—C20178.4 (2)N10—Ba2—N11—C2969.5 (3)
N11—Ba2—O6—C20151.8 (3)O7—Ba2—N11—C29143.1 (2)
N9—Ba2—O6—C2017.1 (3)O8—Ba2—N11—C29−1.9 (3)
O11—Ba2—O6—C31117.5 (2)O6—Ba2—N11—C29145.6 (3)
O10—Ba2—O6—C31−58.9 (2)O9—Ba2—N11—C29−4.6 (2)
N12—Ba2—O6—C31−26.4 (3)N9—Ba2—N11—C29−131.0 (2)
N10—Ba2—O6—C31174.2 (2)O11—Ba2—N12—C32−83.9 (5)
O7—Ba2—O6—C31−158.6 (2)O10—Ba2—N12—C3257.8 (5)
O8—Ba2—O6—C31111.5 (3)N10—Ba2—N12—C32−176.4 (5)
O9—Ba2—O6—C3150.6 (2)O7—Ba2—N12—C32107.6 (5)
N11—Ba2—O6—C3124.0 (2)O8—Ba2—N12—C32−134.6 (5)
N9—Ba2—O6—C31−110.7 (2)O6—Ba2—N12—C3226.0 (5)
O11—Ba2—O7—C22−63.9 (2)O9—Ba2—N12—C32−74.3 (5)
O10—Ba2—O7—C22154.2 (2)N11—Ba2—N12—C32−15.8 (5)
N12—Ba2—O7—C22109.1 (2)N9—Ba2—N12—C32127.8 (5)
N10—Ba2—O7—C228.1 (2)C12—O1—C1—C2−172.1 (3)
O8—Ba2—O7—C225.2 (3)Ba1—O1—C1—C252.2 (3)
O6—Ba2—O7—C22−141.8 (3)C3—N1—C2—C1176.1 (3)
O9—Ba2—O7—C22−67.3 (3)Ba1—N1—C2—C145.0 (3)
N11—Ba2—O7—C22−139.3 (2)O1—C1—C2—N1−65.0 (3)
N9—Ba2—O7—C2287.9 (2)C2—N1—C3—C4−172.5 (3)
O11—Ba2—O7—C2176.0 (2)Ba1—N1—C3—C4−42.2 (3)
O10—Ba2—O7—C21−66.0 (2)C5—O2—C4—C3175.2 (3)
N12—Ba2—O7—C21−111.1 (2)Ba1—O2—C4—C3−49.4 (3)
N10—Ba2—O7—C21147.9 (3)N1—C3—C4—O259.9 (3)
O8—Ba2—O7—C21145.0 (2)C4—O2—C5—C6−165.0 (3)
O6—Ba2—O7—C21−2.0 (2)Ba1—O2—C5—C656.8 (3)
O9—Ba2—O7—C2172.5 (3)C7—O3—C6—C5179.6 (3)
N11—Ba2—O7—C210.5 (3)Ba1—O3—C6—C535.4 (3)
N9—Ba2—O7—C21−132.3 (3)O2—C5—C6—O3−60.2 (3)
O11—Ba2—O8—C26−72.1 (2)C6—O3—C7—C8177.4 (3)
O10—Ba2—O8—C2699.1 (3)Ba1—O3—C7—C8−38.2 (3)
N12—Ba2—O8—C2679.8 (2)C9—N2—C8—C7−178.6 (3)
N10—Ba2—O8—C26−142.5 (3)Ba1—N2—C8—C7−57.9 (3)
O7—Ba2—O8—C26−139.5 (2)O3—C7—C8—N265.8 (3)
O6—Ba2—O8—C26−66.2 (3)C8—N2—C9—C10179.1 (3)
O9—Ba2—O8—C268.3 (2)Ba1—N2—C9—C1059.4 (3)
N11—Ba2—O8—C265.5 (3)C11—O4—C10—C9176.9 (3)
N9—Ba2—O8—C26153.6 (2)Ba1—O4—C10—C928.7 (3)
O11—Ba2—O8—C2569.8 (2)N2—C9—C10—O4−59.1 (3)
O10—Ba2—O8—C25−119.0 (2)C10—O4—C11—C12174.6 (3)
N12—Ba2—O8—C25−138.3 (2)Ba1—O4—C11—C12−36.6 (3)
N10—Ba2—O8—C25−0.6 (2)C1—O1—C12—C11169.5 (3)
O7—Ba2—O8—C252.4 (3)Ba1—O1—C12—C11−54.2 (3)
O6—Ba2—O8—C2575.7 (3)O4—C11—C12—O158.7 (3)
O9—Ba2—O8—C25150.2 (3)C31—O6—C20—C21−169.0 (3)
N11—Ba2—O8—C25147.4 (2)Ba2—O6—C20—C2161.6 (3)
N9—Ba2—O8—C25−64.5 (2)C22—O7—C21—C20176.5 (3)
O11—Ba2—O9—C28−118.5 (2)Ba2—O7—C21—C2033.1 (4)
O10—Ba2—O9—C2818.0 (3)O6—C20—C21—O7−63.5 (4)
N12—Ba2—O9—C2867.5 (2)C21—O7—C22—C23−177.0 (3)
N10—Ba2—O9—C28−177.1 (2)Ba2—O7—C22—C23−35.1 (4)
O7—Ba2—O9—C28−115.0 (3)C24—N10—C23—C22179.7 (3)
O8—Ba2—O9—C28156.3 (3)Ba2—N10—C23—C22−48.9 (3)
O6—Ba2—O9—C28−53.7 (2)O7—C22—C23—N1054.6 (4)
N11—Ba2—O9—C28−26.7 (2)C23—N10—C24—C25−167.2 (3)
N9—Ba2—O9—C2899.7 (2)Ba2—N10—C24—C2559.7 (3)
O11—Ba2—O9—C27109.4 (2)C26—O8—C25—C24174.7 (3)
O10—Ba2—O9—C27−114.1 (2)Ba2—O8—C25—C2429.8 (4)
N12—Ba2—O9—C27−64.6 (2)N10—C24—C25—O8−59.4 (4)
N10—Ba2—O9—C2750.8 (2)C25—O8—C26—C27177.6 (3)
O7—Ba2—O9—C27112.9 (3)Ba2—O8—C26—C27−38.4 (4)
O8—Ba2—O9—C2724.1 (2)C28—O9—C27—C26172.1 (3)
O6—Ba2—O9—C27174.2 (2)Ba2—O9—C27—C26−54.8 (3)
N11—Ba2—O9—C27−158.8 (3)O8—C26—C27—O961.8 (4)
N9—Ba2—O9—C27−32.4 (3)C27—O9—C28—C29−173.7 (3)
O5—Ba1—N1—C3103.9 (2)Ba2—O9—C28—C2954.6 (3)
O3—Ba1—N1—C311.0 (2)C30—N11—C29—C28171.3 (3)
O2—Ba1—N1—C312.63 (19)Ba2—N11—C29—C2833.6 (4)
O4—Ba1—N1—C3−143.73 (19)O9—C28—C29—N11−58.0 (4)
O1—Ba1—N1—C3−143.6 (2)C29—N11—C30—C31−179.9 (3)
N6—Ba1—N1—C3−63.3 (2)Ba2—N11—C30—C31−40.9 (4)
N5—Ba1—N1—C3109.9 (2)C20—O6—C31—C30177.6 (3)
N2—Ba1—N1—C3−69.0 (3)Ba2—O6—C31—C30−54.6 (4)
O5—Ba1—N1—C2−125.7 (2)N11—C30—C31—O663.8 (4)
D—H···AD—HH···AD···AD—H···A
O5—H5C···N4i0.84 (3)2.19 (2)2.997 (4)161 (4)
O5—H5D···N3iii0.84 (3)1.98 (3)2.804 (4)168 (3)
O10—H10C···N8iv0.83 (4)2.09 (3)2.916 (3)170 (3)
O10—H10D···N60.84 (4)2.35 (2)3.132 (3)156 (3)
O11—H11C···N4ii0.84 (4)2.01 (3)2.845 (4)177 (3)
O11—H11D···N7v0.84 (3)2.09 (3)2.920 (4)176 (4)
Ba1—N12.959 (2)
Ba1—N22.919 (2)
Ba1—N52.889 (3)
Ba1—N62.877 (3)
Ba1—O12.854 (2)
Ba1—O22.827 (2)
Ba1—O32.802 (2)
Ba1—O42.850 (2)
Ba1—O52.764 (2)
Ba2—N92.939 (3)
Ba2—N102.867 (3)
Ba2—N112.929 (3)
Ba2—N122.867 (3)
Ba2—O62.888 (2)
Ba2—O72.884 (2)
Ba2—O82.888 (2)
Ba2—O92.929 (2)
Ba2—O102.859 (2)
Ba2—O112.761 (2)
Au1—Au23.5655 (2)
Au1—C131.978 (3)
Au1—C141.991 (3)
Au2—C151.986 (3)
Au3—C161.985 (3)
Au3—C171.990 (3)
Au3—Au43.2670 (2)
Au4—C181.988 (3)
Au4—C191.989 (3)
Au5—C321.985 (3)
C13—Au1—C14177.12 (14)
C16—Au3—C17177.40 (13)
C18—Au4—C19176.60 (12)
C14—Au1—Au2—C1553.73 (13)
C13—Au1—Au2—C15−127.71 (13)
C14—Au1—Au2—C15i−126.27 (13)
C13—Au1—Au2—C15i52.29 (13)
C16—Au3—Au4—C18−125.59 (12)
C17—Au3—Au4—C1854.37 (13)
C16—Au3—Au4—C1955.81 (12)
C17—Au3—Au4—C19−124.22 (13)

Symmetry code: (i) .

Table 2

Hydrogen-bond geometry (Å, °)

D—H⋯AD—HH⋯ADAD—H⋯A
O5—H5C⋯N4i0.84 (3)2.19 (2)2.997 (4)161 (4)
O5—H5D⋯N3ii0.84 (3)1.98 (3)2.804 (4)168 (3)
O10—H10C⋯N8iii0.83 (4)2.09 (3)2.916 (3)170 (3)
O10—H10D⋯N60.84 (4)2.35 (2)3.132 (3)156 (3)
O11—H11C⋯N4iv0.84 (4)2.01 (3)2.845 (4)177 (3)
O11—H11D⋯N7v0.84 (3)2.09 (3)2.920 (4)176 (4)

Symmetry codes: (i) ; (ii) ; (iii) ; (iv) ; (v) .

  2 in total

1.  Au...Au interactions: Z ' > 1 behavior and structural analysis.

Authors:  Kirsty M Anderson; Andrés E Goeta; Jonathan W Steed
Journal:  Inorg Chem       Date:  2007-07-07       Impact factor: 5.165

2.  A short history of SHELX.

Authors:  George M Sheldrick
Journal:  Acta Crystallogr A       Date:  2007-12-21       Impact factor: 2.290

  2 in total
  2 in total

1.  {Ba[Au(SCN)(2)](2)}(n): a three-dimensional net comprised of monomeric and trimeric gold(I) units.

Authors:  A Darren Back; Tonia L Stroud; Cynthia A Schroll; Nathan L Coker; Jeanette A Krause
Journal:  Acta Crystallogr Sect E Struct Rep Online       Date:  2010-06-09

2.  catena-Poly[[(6,7,9,10,17,18,20,21-octa-hydro-5,8,11,16,19,22-hexa-oxadibenzo[a,j]cyclo-octa-decene)barium]-di-μ-thio-cyanato-[thio-cyanato-diaurate(I)(Au-Au)]-μ-thio-cyanato].

Authors:  Tonia L Stroud; Nathan L Coker; Jeanette A Krause
Journal:  Acta Crystallogr Sect E Struct Rep Online       Date:  2009-11-04
  2 in total

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