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In the title compound, catena-poly­[(5,12-di­methyl-7,14-di­phenyl-1,4,8,11-tetra­cyclo­tetra­decane)copper(II) bis­[[(5,12-di­methyl-7,14-di­phenyl-1,4,8,11-tetra­cyclo­tetra­decane)copper(II)]-μ-oxalato-[(aceto­nitrile)copper(II)]-μ-oxalato] diperchlorate], [Cu(C24N4H36)][Cu4(C2O4)4(C24N4H36)2(CH3CN)2](ClO4)2, the {(CuC24N4H36)-μ-[Cu(C2O4)2(CH3CN)]}2n component is a one-dimensional chain polymeric complex of copper(II) bridged by [Cu(C2O4)2(CH3CN)]2−. In the structure, there are three types of copper(II) coordination environment. The coordination environment around the CuII atom in (CuL)2+ of the polymer (L is 5,12-di­methyl-7,14-di­phenyl-1,4,8,11-tetra­cyclo­tetra­decane) is an elongated octahedron, the CuII atom in [Cu(C2O4)2(CH3CN)]2− exhibits a square-based pyramidal geometry, while the CuII atom in the (CuL)2+ counter-cation exhibits a square-planar geometry. The Cu atoms coordinated by L lie on inversion centers. The Cu...Cu distances are 6.092 (4) and 5.551 (4) Å.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S160053680402656X/hg6095sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S160053680402656X/hg6095Isup2.hkl
Contains datablock I

CCDC reference: 255465

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.010 Å
  • R factor = 0.064
  • wR factor = 0.174
  • Data-to-parameter ratio = 13.7

checkCIF/PLATON results

No syntax errors found



Alert level B PLAT222_ALERT_3_B Large Non-Solvent H Ueq(max)/Ueq(min) ... 4.66 Ratio PLAT241_ALERT_2_B Check High U(eq) as Compared to Neighbors for N7
Alert level C PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.97 PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.37 Ratio PLAT220_ALERT_2_C Large Non-Solvent N Ueq(max)/Ueq(min) ... 3.01 Ratio PLAT241_ALERT_2_C Check High U(eq) as Compared to Neighbors for O3 PLAT241_ALERT_2_C Check High U(eq) as Compared to Neighbors for O7 PLAT242_ALERT_2_C Check Low U(eq) as Compared to Neighbors for C18 PLAT242_ALERT_2_C Check Low U(eq) as Compared to Neighbors for C41 PLAT244_ALERT_4_C Low Solvent U(eq) as Compared to Neighbors for Cl PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 10 PLAT369_ALERT_2_C Long C(sp2)-C(sp2) Bond C1 - C2 ... 1.54 Ang. PLAT369_ALERT_2_C Long C(sp2)-C(sp2) Bond C3 - C4 ... 1.53 Ang. PLAT416_ALERT_2_C Short Intra D-H..H-D H1 .. H2 .. 1.90 Ang. PLAT416_ALERT_2_C Short Intra D-H..H-D H3 .. H4 .. 1.93 Ang. PLAT416_ALERT_2_C Short Intra D-H..H-D H5 .. H6 .. 1.90 Ang.
0 ALERT level A = In general: serious problem 2 ALERT level B = Potentially serious problem 15 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 12 ALERT type 2 Indicator that the structure model may be wrong or deficient 3 ALERT type 3 Indicator that the structure quality may be low 1 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: SMART (Siemens, 1996); cell refinement: SAINT (Siemens, 1994); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXL97; software used to prepare material for publication: SHELXL97.

catena-poly[(5,12-dimethyl-7,14-diphenyl-1,4,8,11- tetracyclotetradecane)copper(II) bis[[(5,12-dimethyl-7,14-diphenyl-1,4,8,11- tetracyclotetradecane)copper(II)]-µ-oxalato-[(acetonitrile)copper(II)]-µ- oxalato] diperchlorate] top
Crystal data top
[Cu(C24H36N4)][Cu4(C2O4)4(C24H36N4)2(C2H3N)2](ClO4)2Z = 1
Mr = 2092.54F(000) = 1087
Triclinic, P1Dx = 1.484 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 11.2419 (5) ÅCell parameters from 5807 reflections
b = 14.5966 (7) Åθ = 1.6–25.1°
c = 15.8730 (8) ŵ = 1.26 mm1
α = 64.8130 (12)°T = 293 K
β = 86.6890 (12)°Block, purple
γ = 81.0760 (12)°0.60 × 0.44 × 0.20 mm
V = 2328.38 (19) Å3
Data collection top
Siemens SMART CCD
diffractometer
8044 independent reflections
Radiation source: fine-focus sealed tube6479 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.025
φ and ω scansθmax = 25.1°, θmin = 1.6°
Absorption correction: empirical (using intensity measurements)
(SADABS; Sheldrick, 1996)
h = 1313
Tmin = 0.523, Tmax = 0.777k = 1716
11947 measured reflectionsl = 1815
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.064Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.174H-atom parameters constrained
S = 1.01 w = 1/[σ2(Fo2) + (0.0656P)2 + 10.7785P]
where P = (Fo2 + 2Fc2)/3
8044 reflections(Δ/σ)max = 0.002
587 parametersΔρmax = 0.97 e Å3
0 restraintsΔρmin = 0.67 e Å3
Special details top

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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Cu10.17874 (7)0.26092 (5)0.31421 (5)0.0520 (2)
Cu20.50000.50000.00000.0344 (2)
Cu30.00000.50000.50000.0362 (2)
Cu40.50000.00000.50000.0415 (2)
O10.3084 (3)0.1886 (3)0.2688 (3)0.0449 (9)
O20.1935 (4)0.3761 (3)0.1963 (3)0.0606 (12)
O30.3242 (4)0.4260 (3)0.0816 (3)0.0541 (10)
O40.4422 (4)0.2265 (3)0.1551 (3)0.0708 (14)
O50.1784 (4)0.1492 (3)0.4358 (3)0.0528 (10)
O60.0752 (4)0.3403 (3)0.3701 (3)0.0589 (12)
O70.0394 (5)0.3300 (3)0.5135 (3)0.0653 (13)
O80.1229 (4)0.1223 (3)0.5797 (3)0.0627 (12)
N10.5816 (4)0.4676 (3)0.1248 (3)0.0388 (10)
H10.52350.44300.11250.047*
N20.4248 (4)0.6344 (3)0.0027 (3)0.0344 (9)
H20.48200.61990.03000.041*
N30.0586 (4)0.5464 (3)0.3666 (3)0.0394 (10)
H30.01460.49220.40440.047*
N40.1738 (4)0.4728 (4)0.5382 (3)0.0451 (11)
H40.13670.52060.53690.054*
N50.3327 (4)0.0423 (3)0.5379 (3)0.0400 (10)
H50.35820.01340.50010.048*
N60.5084 (4)0.0009 (4)0.6265 (3)0.0414 (10)
H60.54690.04320.60850.050*
C10.3535 (5)0.2501 (4)0.1939 (4)0.0413 (12)
C20.2879 (5)0.3608 (4)0.1524 (4)0.0417 (12)
C30.1292 (5)0.1782 (4)0.4974 (4)0.0436 (13)
C40.0768 (5)0.2918 (4)0.4597 (4)0.0444 (13)
C50.7575 (7)0.3952 (5)0.2335 (5)0.0638 (18)
H5A0.75170.45850.23950.096*
H5B0.84040.36490.23830.096*
H5C0.71250.34940.28220.096*
C60.7071 (5)0.4154 (4)0.1401 (4)0.0426 (12)
H6A0.75660.46020.09190.051*
C70.5655 (6)0.5664 (4)0.1326 (4)0.0500 (14)
H7A0.62500.60800.09520.060*
H7B0.57610.55440.19690.060*
C80.4408 (6)0.6210 (4)0.0990 (4)0.0478 (14)
H8A0.38140.58140.13900.057*
H8B0.42950.68720.10110.057*
C90.2990 (5)0.6757 (4)0.0316 (4)0.0391 (12)
H9A0.24740.62690.00970.047*
C100.2833 (5)0.6843 (4)0.1289 (4)0.0424 (12)
H10A0.34340.72350.16840.051*
H10B0.20500.72340.15230.051*
C110.2566 (5)0.7780 (4)0.0270 (4)0.0378 (11)
C120.3131 (5)0.8631 (4)0.0782 (4)0.0467 (13)
H12A0.37940.85700.11430.056*
C130.2728 (6)0.9559 (4)0.0764 (5)0.0535 (15)
H13A0.31011.01250.11270.064*
C140.1765 (6)0.9654 (5)0.0205 (5)0.0573 (16)
H14A0.14931.02790.01850.069*
C150.1215 (6)0.8800 (5)0.0324 (5)0.0593 (17)
H15A0.05760.88480.07100.071*
C160.1617 (5)0.7883 (5)0.0275 (4)0.0499 (14)
H16A0.12320.73200.06230.060*
C170.3141 (8)0.3579 (8)0.6445 (6)0.095 (3)
H17A0.34730.35340.59220.143*
H17B0.36060.41280.65520.143*
H17C0.31630.29470.69870.143*
C180.1855 (6)0.3780 (5)0.6244 (4)0.0526 (15)
H18A0.14050.32030.61440.063*
C190.2314 (6)0.4769 (6)0.4558 (4)0.0547 (16)
H19A0.31830.48810.46120.066*
H19B0.20860.41270.45060.066*
C200.1911 (5)0.5637 (5)0.3706 (4)0.0494 (14)
H20A0.22560.56620.31500.059*
H20B0.21800.62830.37420.059*
C210.0096 (5)0.6326 (4)0.2903 (4)0.0415 (12)
H21A0.03900.69480.29900.050*
C220.1266 (5)0.6178 (5)0.2935 (4)0.0520 (15)
H22A0.15410.66980.23680.062*
H22B0.15600.55200.29300.062*
C230.0543 (5)0.6486 (4)0.1960 (4)0.0456 (13)
C240.1325 (6)0.7330 (5)0.1428 (5)0.0605 (17)
H24A0.16180.78070.16610.073*
C250.1692 (8)0.7495 (7)0.0553 (6)0.082 (2)
H25A0.22220.80790.02060.099*
C260.1282 (10)0.6809 (9)0.0200 (6)0.097 (3)
H26A0.15200.69220.03920.116*
C270.0509 (9)0.5941 (8)0.0728 (6)0.083 (3)
H27A0.02320.54630.04920.100*
C280.0143 (7)0.5773 (5)0.1601 (4)0.0577 (16)
H28A0.03730.51820.19520.069*
C290.1548 (6)0.1201 (6)0.5292 (5)0.0669 (19)
H29A0.14250.13960.59460.100*
H29B0.12990.17020.51240.100*
H29C0.10820.05460.49440.100*
C300.2875 (5)0.1136 (4)0.5072 (4)0.0484 (14)
H30A0.33260.18190.54170.058*
C310.3293 (6)0.0767 (5)0.6397 (4)0.0544 (15)
H31A0.37340.14510.67020.065*
H31B0.24670.07830.66090.065*
C320.3850 (5)0.0039 (5)0.6633 (4)0.0540 (15)
H32A0.33760.06350.63610.065*
H32B0.38690.02690.73030.065*
C330.5589 (5)0.0900 (4)0.6241 (4)0.0465 (13)
H33A0.51500.15160.57580.056*
C340.6909 (5)0.0838 (5)0.5956 (4)0.0502 (14)
H34A0.72910.12790.61390.060*
H34B0.73020.01430.63010.060*
C350.5419 (5)0.1005 (5)0.7151 (4)0.0497 (14)
C360.5977 (7)0.0263 (5)0.7964 (5)0.0611 (17)
H36A0.64380.03230.79620.073*
C370.5846 (8)0.0399 (6)0.8780 (5)0.074 (2)
H37A0.62220.00980.93250.088*
C380.5166 (8)0.1259 (7)0.8788 (6)0.077 (2)
H38A0.50890.13450.93380.092*
C390.4603 (7)0.1989 (6)0.7998 (6)0.072 (2)
H39A0.41380.25700.80090.086*
C400.4725 (6)0.1864 (5)0.7180 (5)0.0596 (16)
H40A0.43370.23630.66420.072*
Cl0.43084 (17)0.33701 (19)0.39798 (13)0.0821 (6)
O110.4042 (16)0.4065 (13)0.3115 (7)0.270 (8)
O120.3374 (9)0.3444 (8)0.4529 (9)0.196 (5)
O130.4452 (7)0.2321 (8)0.4072 (8)0.156 (4)
O140.5311 (8)0.3504 (6)0.4354 (7)0.133 (3)
C420.0119 (12)0.0242 (10)0.2242 (8)0.127 (4)
H42A0.08820.00280.20740.191*
H42B0.04560.04280.17520.191*
H42C0.01550.02680.28060.191*
N70.0320 (8)0.1820 (8)0.2514 (6)0.104 (3)
C410.0249 (8)0.1129 (10)0.2385 (6)0.087 (3)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cu10.0657 (5)0.0351 (4)0.0417 (4)0.0026 (3)0.0212 (3)0.0090 (3)
Cu20.0440 (5)0.0303 (4)0.0289 (4)0.0032 (4)0.0016 (4)0.0134 (4)
Cu30.0359 (5)0.0401 (5)0.0300 (4)0.0084 (4)0.0094 (3)0.0124 (4)
Cu40.0307 (5)0.0526 (6)0.0296 (5)0.0034 (4)0.0047 (3)0.0079 (4)
O10.050 (2)0.0340 (19)0.041 (2)0.0023 (16)0.0137 (17)0.0090 (16)
O20.071 (3)0.042 (2)0.050 (2)0.007 (2)0.021 (2)0.0094 (19)
O30.060 (3)0.045 (2)0.045 (2)0.0089 (19)0.0119 (19)0.0090 (19)
O40.065 (3)0.052 (3)0.073 (3)0.002 (2)0.040 (2)0.013 (2)
O50.065 (3)0.034 (2)0.047 (2)0.0045 (18)0.0161 (19)0.0104 (17)
O60.079 (3)0.037 (2)0.045 (2)0.010 (2)0.019 (2)0.0112 (18)
O70.094 (4)0.049 (2)0.050 (3)0.004 (2)0.027 (2)0.024 (2)
O80.073 (3)0.053 (3)0.042 (2)0.002 (2)0.009 (2)0.006 (2)
N10.046 (3)0.039 (2)0.035 (2)0.0070 (19)0.0015 (19)0.0188 (19)
N20.041 (2)0.030 (2)0.032 (2)0.0004 (17)0.0030 (17)0.0145 (18)
N30.045 (2)0.038 (2)0.028 (2)0.0041 (19)0.0071 (18)0.0077 (18)
N40.042 (3)0.049 (3)0.040 (3)0.017 (2)0.011 (2)0.013 (2)
N50.033 (2)0.043 (2)0.038 (2)0.0102 (19)0.0096 (18)0.011 (2)
N60.035 (2)0.047 (3)0.037 (2)0.0026 (19)0.0049 (18)0.015 (2)
C10.041 (3)0.038 (3)0.041 (3)0.010 (2)0.008 (2)0.011 (2)
C20.051 (3)0.031 (3)0.039 (3)0.010 (2)0.009 (2)0.010 (2)
C30.042 (3)0.039 (3)0.042 (3)0.004 (2)0.007 (2)0.011 (3)
C40.050 (3)0.034 (3)0.040 (3)0.006 (2)0.015 (2)0.010 (2)
C50.069 (4)0.061 (4)0.067 (4)0.004 (3)0.020 (3)0.034 (4)
C60.045 (3)0.040 (3)0.040 (3)0.010 (2)0.000 (2)0.013 (2)
C70.070 (4)0.047 (3)0.040 (3)0.002 (3)0.010 (3)0.026 (3)
C80.067 (4)0.038 (3)0.042 (3)0.002 (3)0.001 (3)0.022 (3)
C90.047 (3)0.033 (3)0.036 (3)0.011 (2)0.011 (2)0.013 (2)
C100.044 (3)0.035 (3)0.042 (3)0.000 (2)0.003 (2)0.012 (2)
C110.038 (3)0.037 (3)0.037 (3)0.004 (2)0.007 (2)0.016 (2)
C120.049 (3)0.038 (3)0.049 (3)0.009 (2)0.016 (3)0.017 (3)
C130.052 (4)0.037 (3)0.066 (4)0.008 (3)0.011 (3)0.017 (3)
C140.057 (4)0.046 (3)0.076 (4)0.008 (3)0.002 (3)0.037 (3)
C150.053 (4)0.056 (4)0.074 (4)0.004 (3)0.019 (3)0.035 (3)
C160.045 (3)0.051 (3)0.051 (3)0.011 (3)0.015 (3)0.020 (3)
C170.075 (5)0.139 (8)0.065 (5)0.065 (6)0.018 (4)0.023 (5)
C180.053 (3)0.062 (4)0.036 (3)0.021 (3)0.008 (3)0.011 (3)
C190.045 (3)0.082 (5)0.039 (3)0.025 (3)0.006 (3)0.023 (3)
C200.044 (3)0.067 (4)0.035 (3)0.011 (3)0.001 (2)0.018 (3)
C210.048 (3)0.034 (3)0.039 (3)0.007 (2)0.007 (2)0.013 (2)
C220.052 (3)0.058 (4)0.036 (3)0.016 (3)0.012 (3)0.009 (3)
C230.052 (3)0.044 (3)0.036 (3)0.014 (3)0.008 (2)0.011 (2)
C240.060 (4)0.054 (4)0.057 (4)0.009 (3)0.001 (3)0.013 (3)
C250.083 (6)0.085 (6)0.061 (5)0.024 (5)0.026 (4)0.007 (4)
C260.124 (8)0.125 (8)0.048 (4)0.077 (7)0.003 (5)0.022 (5)
C270.110 (7)0.103 (7)0.066 (5)0.058 (6)0.026 (5)0.053 (5)
C280.076 (4)0.053 (4)0.049 (4)0.019 (3)0.014 (3)0.025 (3)
C290.052 (4)0.080 (5)0.076 (5)0.031 (4)0.022 (3)0.036 (4)
C300.044 (3)0.042 (3)0.051 (3)0.007 (2)0.008 (3)0.012 (3)
C310.047 (3)0.065 (4)0.039 (3)0.011 (3)0.013 (3)0.011 (3)
C320.048 (3)0.075 (4)0.031 (3)0.011 (3)0.010 (2)0.015 (3)
C330.045 (3)0.041 (3)0.041 (3)0.002 (2)0.005 (2)0.009 (2)
C340.050 (3)0.048 (3)0.051 (3)0.010 (3)0.003 (3)0.018 (3)
C350.050 (3)0.048 (3)0.050 (3)0.012 (3)0.012 (3)0.018 (3)
C360.072 (4)0.060 (4)0.049 (4)0.007 (3)0.004 (3)0.021 (3)
C370.094 (6)0.077 (5)0.051 (4)0.023 (4)0.003 (4)0.024 (4)
C380.096 (6)0.093 (6)0.063 (5)0.046 (5)0.019 (4)0.047 (5)
C390.081 (5)0.070 (5)0.086 (6)0.024 (4)0.021 (4)0.051 (5)
C400.057 (4)0.056 (4)0.068 (4)0.008 (3)0.011 (3)0.029 (3)
Cl0.0588 (11)0.1196 (17)0.0567 (10)0.0272 (11)0.0079 (8)0.0388 (11)
O110.328 (19)0.332 (19)0.075 (6)0.089 (15)0.038 (9)0.003 (9)
O120.144 (8)0.151 (8)0.275 (14)0.002 (6)0.110 (9)0.094 (9)
O130.114 (6)0.192 (9)0.230 (10)0.041 (6)0.062 (6)0.165 (9)
O140.147 (7)0.103 (5)0.166 (8)0.011 (5)0.041 (6)0.071 (5)
C420.136 (10)0.160 (12)0.104 (8)0.054 (9)0.012 (7)0.064 (8)
N70.089 (6)0.120 (7)0.101 (6)0.011 (5)0.007 (5)0.046 (6)
C410.068 (5)0.122 (8)0.070 (5)0.013 (5)0.002 (4)0.039 (6)
Geometric parameters (Å, º) top
Cu1—O51.925 (4)C14—C151.389 (9)
Cu1—O21.931 (4)C14—H14A0.9300
Cu1—O11.952 (4)C15—C161.378 (9)
Cu1—O61.955 (4)C15—H15A0.9300
Cu2—N2i2.029 (4)C16—H16A0.9300
Cu2—N22.029 (4)C17—C181.510 (9)
Cu2—N1i2.065 (4)C17—H17A0.9600
Cu2—N12.065 (4)C17—H17B0.9600
Cu2—O32.434 (4)C17—H17C0.9600
Cu2—O3i2.434 (4)C18—C22ii1.523 (9)
Cu3—N32.044 (4)C18—H18A0.9800
Cu3—N3ii2.044 (4)C19—C201.513 (8)
Cu3—N4ii2.059 (4)C19—H19A0.9700
Cu3—N42.059 (4)C19—H19B0.9700
Cu3—O72.371 (4)C20—H20A0.9700
Cu3—O7ii2.371 (4)C20—H20B0.9700
Cu4—N62.022 (5)C21—C221.514 (8)
Cu4—N6iii2.022 (5)C21—C231.516 (8)
Cu4—N5iii2.048 (4)C21—H21A0.9800
Cu4—N52.048 (4)C22—C18ii1.523 (9)
O1—C11.280 (6)C22—H22A0.9700
O2—C21.280 (7)C22—H22B0.9700
O3—C21.221 (6)C23—C241.366 (9)
O4—C11.223 (7)C23—C281.393 (9)
O5—C31.287 (7)C24—C251.380 (11)
O6—C41.291 (7)C24—H24A0.9300
O7—C41.227 (7)C25—C261.355 (14)
O8—C31.215 (7)C25—H25A0.9300
N1—C61.476 (7)C26—C271.379 (14)
N1—C71.484 (7)C26—H26A0.9300
N1—H10.8600C27—C281.376 (11)
N2—C81.474 (7)C27—H27A0.9300
N2—C91.485 (7)C28—H28A0.9300
N2—H20.8600C29—C301.520 (8)
N3—C201.473 (7)C29—H29A0.9600
N3—C211.482 (7)C29—H29B0.9600
N3—H30.8600C29—H29C0.9600
N4—C191.467 (7)C30—C34iii1.515 (8)
N4—C181.492 (7)C30—H30A0.9800
N4—H40.8600C31—C321.494 (9)
N5—C311.474 (7)C31—H31A0.9700
N5—C301.485 (8)C31—H31B0.9700
N5—H50.8600C32—H32A0.9700
N6—C321.473 (7)C32—H32B0.9700
N6—C331.484 (8)C33—C351.513 (8)
N6—H60.8600C33—C341.527 (8)
C1—C21.539 (7)C33—H33A0.9800
C3—C41.532 (8)C34—C30iii1.515 (8)
C5—C61.510 (8)C34—H34A0.9700
C5—H5A0.9600C34—H34B0.9700
C5—H5B0.9600C35—C361.388 (9)
C5—H5C0.9600C35—C401.388 (9)
C6—C10i1.527 (8)C36—C371.387 (10)
C6—H6A0.9800C36—H36A0.9300
C7—C81.505 (9)C37—C381.370 (12)
C7—H7A0.9700C37—H37A0.9300
C7—H7B0.9700C38—C391.362 (12)
C8—H8A0.9700C38—H38A0.9300
C8—H8B0.9700C39—C401.382 (10)
C9—C101.514 (8)C39—H39A0.9300
C9—C111.525 (7)C40—H40A0.9300
C9—H9A0.9800Cl—O111.331 (11)
C10—C6i1.527 (8)Cl—O121.347 (9)
C10—H10A0.9700Cl—O141.381 (8)
C10—H10B0.9700Cl—O131.458 (9)
C11—C161.366 (7)C42—C411.436 (16)
C11—C121.391 (7)C42—H42A0.9600
C12—C131.372 (8)C42—H42B0.9600
C12—H12A0.9300C42—H42C0.9600
C13—C141.387 (9)N7—C411.126 (12)
C13—H13A0.9300
O5—Cu1—O2174.2 (2)C13—C12—H12A119.4
O5—Cu1—O193.82 (15)C11—C12—H12A119.4
O2—Cu1—O184.99 (16)C12—C13—C14120.1 (6)
O5—Cu1—O684.96 (16)C12—C13—H13A120.0
O2—Cu1—O695.06 (17)C14—C13—H13A120.0
O1—Cu1—O6168.5 (2)C13—C14—C15118.9 (5)
N2i—Cu2—N2180.0 (2)C13—C14—H14A120.5
N2i—Cu2—N1i86.28 (17)C15—C14—H14A120.5
N2—Cu2—N1i93.72 (17)C16—C15—C14119.8 (6)
N2i—Cu2—N193.72 (17)C16—C15—H15A120.1
N2—Cu2—N186.28 (17)C14—C15—H15A120.1
N1i—Cu2—N1180.0C11—C16—C15121.7 (6)
N2i—Cu2—O391.62 (15)C11—C16—H16A119.1
N2—Cu2—O388.38 (15)C15—C16—H16A119.1
N1i—Cu2—O389.15 (16)C18—C17—H17A109.5
N1—Cu2—O390.85 (16)C18—C17—H17B109.5
N2i—Cu2—O3i88.38 (15)H17A—C17—H17B109.5
N2—Cu2—O3i91.62 (15)C18—C17—H17C109.5
N1i—Cu2—O3i90.85 (16)H17A—C17—H17C109.5
N1—Cu2—O3i89.15 (16)H17B—C17—H17C109.5
O3—Cu2—O3i180.0 (2)N4—C18—C17112.8 (6)
N3—Cu3—N3ii180.000 (1)N4—C18—C22ii110.0 (5)
N3—Cu3—N4ii94.35 (18)C17—C18—C22ii111.8 (5)
N3ii—Cu3—N4ii85.65 (18)N4—C18—H18A107.3
N3—Cu3—N485.65 (18)C17—C18—H18A107.3
N3ii—Cu3—N494.35 (18)C22ii—C18—H18A107.3
N4ii—Cu3—N4180.000 (1)N4—C19—C20108.5 (5)
N3—Cu3—O788.68 (17)N4—C19—H19A110.0
N3ii—Cu3—O791.32 (17)C20—C19—H19A110.0
N4ii—Cu3—O793.42 (18)N4—C19—H19B110.0
N4—Cu3—O786.58 (18)C20—C19—H19B110.0
N3—Cu3—O7ii91.32 (17)H19A—C19—H19B108.4
N3ii—Cu3—O7ii88.68 (17)N3—C20—C19108.6 (5)
N4ii—Cu3—O7ii86.58 (18)N3—C20—H20A110.0
N4—Cu3—O7ii93.42 (18)C19—C20—H20A110.0
O7—Cu3—O7ii180.0 (2)N3—C20—H20B110.0
N6—Cu4—N6iii180.000 (1)C19—C20—H20B110.0
N6—Cu4—N5iii93.74 (18)H20A—C20—H20B108.4
N6iii—Cu4—N5iii86.26 (18)N3—C21—C22111.5 (4)
N6—Cu4—N586.26 (18)N3—C21—C23111.3 (4)
N6iii—Cu4—N593.74 (18)C22—C21—C23110.8 (5)
N5iii—Cu4—N5180.0 (3)N3—C21—H21A107.7
C1—O1—Cu1111.2 (3)C22—C21—H21A107.7
C2—O2—Cu1112.2 (3)C23—C21—H21A107.7
C2—O3—Cu2145.5 (4)C21—C22—C18ii117.3 (5)
C3—O5—Cu1112.5 (3)C21—C22—H22A108.0
C4—O6—Cu1110.7 (3)C18ii—C22—H22A108.0
C4—O7—Cu3134.0 (4)C21—C22—H22B108.0
C6—N1—C7113.4 (4)C18ii—C22—H22B108.0
C6—N1—Cu2117.6 (3)H22A—C22—H22B107.2
C7—N1—Cu2105.0 (3)C24—C23—C28117.7 (6)
C6—N1—H1123.3C24—C23—C21122.0 (6)
C7—N1—H1123.3C28—C23—C21120.3 (5)
Cu2—N1—H148.9C23—C24—C25121.9 (7)
C8—N2—C9112.5 (4)C23—C24—H24A119.0
C8—N2—Cu2105.7 (3)C25—C24—H24A119.0
C9—N2—Cu2118.2 (3)C26—C25—C24120.1 (8)
C8—N2—H2123.8C26—C25—H25A119.9
C9—N2—H2123.8C24—C25—H25A119.9
Cu2—N2—H248.0C25—C26—C27119.3 (8)
C20—N3—C21112.6 (4)C25—C26—H26A120.4
C20—N3—Cu3105.5 (3)C27—C26—H26A120.4
C21—N3—Cu3119.2 (3)C28—C27—C26120.7 (8)
C20—N3—H3123.7C28—C27—H27A119.6
C21—N3—H3123.7C26—C27—H27A119.6
Cu3—N3—H347.1C27—C28—C23120.3 (7)
C19—N4—C18113.9 (5)C27—C28—H28A119.9
C19—N4—Cu3106.0 (3)C23—C28—H28A119.9
C18—N4—Cu3115.3 (4)C30—C29—H29A109.5
C19—N4—H4123.1C30—C29—H29B109.5
C18—N4—H4123.1H29A—C29—H29B109.5
Cu3—N4—H449.8C30—C29—H29C109.5
C31—N5—C30113.0 (4)H29A—C29—H29C109.5
C31—N5—Cu4104.8 (3)H29B—C29—H29C109.5
C30—N5—Cu4120.8 (3)N5—C30—C34iii111.3 (5)
C31—N5—H5123.5N5—C30—C29111.6 (5)
C30—N5—H5123.5C34iii—C30—C29110.3 (5)
Cu4—N5—H545.9N5—C30—H30A107.8
C32—N6—C33112.6 (5)C34iii—C30—H30A107.8
C32—N6—Cu4106.0 (3)C29—C30—H30A107.8
C33—N6—Cu4113.4 (3)N5—C31—C32108.6 (5)
C32—N6—H6123.7N5—C31—H31A110.0
C33—N6—H6123.7C32—C31—H31A110.0
Cu4—N6—H652.7N5—C31—H31B110.0
O4—C1—O1124.7 (5)C32—C31—H31B110.0
O4—C1—C2119.8 (5)H31A—C31—H31B108.4
O1—C1—C2115.5 (5)N6—C32—C31109.0 (5)
O3—C2—O2124.5 (5)N6—C32—H32A109.9
O3—C2—C1120.9 (5)C31—C32—H32A109.9
O2—C2—C1114.6 (4)N6—C32—H32B109.9
O8—C3—O5124.6 (5)C31—C32—H32B109.9
O8—C3—C4120.6 (5)H32A—C32—H32B108.3
O5—C3—C4114.8 (5)N6—C33—C35112.4 (4)
O7—C4—O6124.9 (5)N6—C33—C34109.8 (5)
O7—C4—C3120.3 (5)C35—C33—C34112.1 (5)
O6—C4—C3114.8 (5)N6—C33—H33A107.4
C6—C5—H5A109.5C35—C33—H33A107.4
C6—C5—H5B109.5C34—C33—H33A107.4
H5A—C5—H5B109.5C30iii—C34—C33115.3 (5)
C6—C5—H5C109.5C30iii—C34—H34A108.4
H5A—C5—H5C109.5C33—C34—H34A108.4
H5B—C5—H5C109.5C30iii—C34—H34B108.4
N1—C6—C5113.0 (5)C33—C34—H34B108.4
N1—C6—C10i110.2 (4)H34A—C34—H34B107.5
C5—C6—C10i110.3 (5)C36—C35—C40118.6 (6)
N1—C6—H6A107.7C36—C35—C33121.0 (6)
C5—C6—H6A107.7C40—C35—C33120.3 (6)
C10i—C6—H6A107.7C37—C36—C35119.8 (7)
N1—C7—C8108.6 (5)C37—C36—H36A120.1
N1—C7—H7A110.0C35—C36—H36A120.1
C8—C7—H7A110.0C38—C37—C36120.4 (8)
N1—C7—H7B110.0C38—C37—H37A119.8
C8—C7—H7B110.0C36—C37—H37A119.8
H7A—C7—H7B108.4C39—C38—C37120.5 (7)
N2—C8—C7109.1 (5)C39—C38—H38A119.8
N2—C8—H8A109.9C37—C38—H38A119.8
C7—C8—H8A109.9C38—C39—C40119.7 (7)
N2—C8—H8B109.9C38—C39—H39A120.1
C7—C8—H8B109.9C40—C39—H39A120.1
H8A—C8—H8B108.3C39—C40—C35120.9 (7)
N2—C9—C10111.6 (4)C39—C40—H40A119.5
N2—C9—C11111.9 (4)C35—C40—H40A119.5
C10—C9—C11111.0 (4)O11—Cl—O12108.3 (10)
N2—C9—H9A107.4O11—Cl—O14113.9 (9)
C10—C9—H9A107.4O12—Cl—O14106.8 (8)
C11—C9—H9A107.4O11—Cl—O13113.2 (9)
C9—C10—C6i117.1 (4)O12—Cl—O13105.2 (7)
C9—C10—H10A108.0O14—Cl—O13108.9 (4)
C6i—C10—H10A108.0C41—C42—H42A109.5
C9—C10—H10B108.0C41—C42—H42B109.5
C6i—C10—H10B108.0H42A—C42—H42B109.5
H10A—C10—H10B107.3C41—C42—H42C109.5
C16—C11—C12118.2 (5)H42A—C42—H42C109.5
C16—C11—C9120.8 (5)H42B—C42—H42C109.5
C12—C11—C9121.1 (5)N7—C41—C42177.9 (12)
C13—C12—C11121.2 (5)
Symmetry codes: (i) x+1, y+1, z; (ii) x, y+1, z+1; (iii) x+1, y, z+1.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
C42—H42C···O8iv0.962.433.369 (13)166
C33—H33A···O130.982.543.376 (12)144
Symmetry code: (iv) x, y, z+1.
 

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