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The two symmetry-independent mol­ecules of the title dinuclear complex, [Cu2(C9H9O2S)4(C5H5N)2], lie on centers of inversion located midway between the Cu atoms. Four carboxyl­ate anions function as bridges to the two Cu atoms and each Cu atom is coordinated by a pyridine mol­ecule.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805002412/bt6592sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536805002412/bt6592Isup2.hkl
Contains datablock I

CCDC reference: 259822

Key indicators

  • Single-crystal X-ray study
  • T = 275 K
  • Mean [sigma](C-C) = 0.005 Å
  • R factor = 0.037
  • wR factor = 0.120
  • Data-to-parameter ratio = 18.2

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent ..... ? PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 2.97 Ratio PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 2.69 Ratio PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.02 Ratio PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C5 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C7 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C8 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C16 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for O7 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C3 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C6 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C12 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C15
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 13 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 11 ALERT type 2 Indicator that the structure model may be wrong or deficient 1 ALERT type 3 Indicator that the structure quality may be low 0 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: RAPID-AUTO (Rigaku, 1998); cell refinement: RAPID-AUTO; data reduction: CrystalStructure (Rigaku/MSC, 2002); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPII (Johnson, 1976); software used to prepare material for publication: SHELXL97.

Tetrakis(µ2-4-tolylthioacetato-κ2O:O')bis[(pyridine-κN)copper(II)] top
Crystal data top
[Cu2(C9H9O2S)4(C5H5N)2]Z = 2
Mr = 1010.17F(000) = 1044
Triclinic, P1Dx = 1.479 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 13.341 (3) ÅCell parameters from 19327 reflections
b = 13.981 (3) Åθ = 3.0–27.5°
c = 14.185 (3) ŵ = 1.18 mm1
α = 70.33 (1)°T = 275 K
β = 75.80 (1)°Block, blue
γ = 66.64 (1)°0.38 × 0.26 × 0.17 mm
V = 2268.0 (8) Å3
Data collection top
Rigaku R-AXIS RAPID
diffractometer
10252 independent reflections
Radiation source: fine-focus sealed tube7833 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.020
ω scansθmax = 27.5°, θmin = 3.0°
Absorption correction: multi-scan
(ABSCOR; Higashi, 1995)
h = 1617
Tmin = 0.704, Tmax = 0.825k = 1818
22338 measured reflectionsl = 1818
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)] = 0.037Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.120H-atom parameters constrained
S = 1.05 w = 1/[σ2(Fo2) + (0.0764P)2]
where P = (Fo2 + 2Fc2)/3
10252 reflections(Δ/σ)max = 0.001
563 parametersΔρmax = 0.48 e Å3
0 restraintsΔρmin = 0.31 e Å3
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Cu10.52937 (2)0.50656 (2)0.58079 (2)0.03266 (9)
Cu20.96613 (2)0.50716 (2)0.91589 (2)0.03330 (9)
S10.75166 (6)0.14411 (5)0.43059 (5)0.0560 (2)
S20.78127 (5)0.70046 (6)0.35605 (6)0.0563 (2)
S30.71729 (5)0.86461 (5)0.89155 (5)0.0480 (2)
S40.74603 (5)0.27515 (6)1.12078 (6)0.0567 (2)
O10.6314 (2)0.3588 (1)0.5825 (1)0.0476 (4)
O20.5834 (1)0.3470 (1)0.4475 (1)0.0471 (4)
O30.6382 (1)0.5632 (1)0.4796 (1)0.0460 (4)
O40.5887 (2)0.5528 (2)0.3453 (1)0.0486 (4)
O50.8649 (1)0.6502 (1)0.9312 (1)0.0500 (5)
O60.9199 (2)0.6378 (1)1.0722 (1)0.0528 (5)
O70.8626 (2)0.4398 (2)1.0125 (1)0.0532 (4)
O80.9190 (2)0.4273 (2)1.1525 (1)0.0523 (4)
N10.5745 (2)0.5119 (2)0.7147 (2)0.0377 (4)
N20.9123 (2)0.5177 (2)0.7811 (1)0.0373 (4)
C10.6374 (2)0.3103 (2)0.5199 (2)0.0381 (5)
C20.7171 (2)0.1949 (2)0.5393 (2)0.0454 (6)
C30.8401 (2)0.0099 (2)0.4770 (2)0.0470 (6)
C40.8830 (3)0.0519 (2)0.4100 (2)0.073 (1)
C50.9541 (3)0.1569 (2)0.4387 (3)0.080 (1)
C60.9842 (2)0.2053 (2)0.5329 (2)0.0525 (7)
C70.9389 (3)0.1430 (3)0.5992 (3)0.094 (1)
C80.8696 (4)0.0376 (3)0.5716 (3)0.098 (2)
C91.0627 (3)0.3201 (2)0.5639 (3)0.0665 (8)
C100.6459 (2)0.5758 (2)0.3869 (2)0.0370 (5)
C110.7312 (2)0.6208 (2)0.3150 (2)0.0500 (6)
C120.6689 (2)0.8228 (2)0.3510 (2)0.0485 (6)
C130.5733 (2)0.8303 (2)0.4183 (2)0.0595 (7)
C140.4901 (3)0.9300 (2)0.4146 (3)0.0679 (8)
C150.5008 (3)1.0233 (3)0.3459 (3)0.0712 (9)
C160.5980 (4)1.0154 (3)0.2819 (3)0.092 (1)
C170.6799 (3)0.9168 (3)0.2830 (3)0.0758 (9)
C180.4080 (4)1.1305 (3)0.3427 (4)0.109 (2)
C190.5260 (2)0.5966 (2)0.7520 (2)0.0474 (6)
C200.5514 (2)0.6006 (2)0.8380 (2)0.0617 (8)
C210.6322 (2)0.5139 (3)0.8886 (2)0.0592 (8)
C220.6817 (2)0.4254 (2)0.8514 (2)0.0576 (7)
C230.6514 (2)0.4273 (2)0.7654 (2)0.0515 (7)
C240.8626 (2)0.6861 (2)1.0017 (2)0.0386 (5)
C250.7842 (2)0.7987 (2)1.0032 (2)0.0462 (6)
C260.6436 (2)0.9965 (2)0.9059 (2)0.0399 (5)
C270.5994 (2)1.0745 (2)0.8218 (2)0.0526 (7)
C280.5369 (2)1.1791 (2)0.8255 (2)0.0557 (7)
C290.5157 (2)1.2105 (2)0.9128 (2)0.0461 (6)
C300.5608 (2)1.1320 (2)0.9966 (2)0.0545 (7)
C310.6227 (2)1.0269 (2)0.9943 (2)0.0532 (7)
C320.4448 (3)1.3233 (2)0.9196 (2)0.0602 (7)
C330.8605 (2)0.4130 (2)1.1060 (2)0.0407 (5)
C340.7776 (2)0.3605 (2)1.1718 (2)0.0518 (6)
C350.8628 (2)0.1556 (2)1.1343 (2)0.0480 (6)
C360.8561 (3)0.0688 (3)1.1131 (3)0.0683 (8)
C370.9426 (3)0.0284 (3)1.1237 (3)0.077 (1)
C381.0383 (3)0.0436 (3)1.1549 (3)0.0731 (9)
C391.0447 (3)0.0437 (2)1.1738 (3)0.0695 (9)
C400.9601 (2)0.1421 (2)1.1635 (2)0.0586 (7)
C411.1324 (3)0.1509 (3)1.1671 (4)0.104 (2)
C420.9529 (2)0.4328 (2)0.7441 (2)0.0484 (6)
C430.9237 (3)0.4331 (2)0.6571 (2)0.0618 (8)
C440.8490 (2)0.5246 (2)0.6063 (2)0.0593 (7)
C450.8081 (2)0.6131 (2)0.6431 (2)0.0592 (8)
C460.8407 (2)0.6076 (2)0.7301 (2)0.0501 (6)
H460.81200.66850.75430.060*
H2a0.68450.14910.59540.054*
H2b0.78380.19170.55800.054*
H40.86420.02300.34470.087*
H50.98290.19650.39120.096*
H70.95550.17280.66520.113*
H80.84220.00230.61890.118*
H9a1.12840.32930.51610.100*
H8b1.02830.36940.56570.100*
H9c1.08140.33430.62970.100*
H11a0.70020.66490.25280.060*
H11b0.79400.56040.29890.060*
H130.56470.76850.46610.071*
H140.42570.93380.45950.081*
H160.60851.07780.23710.110*
H170.74360.91340.23720.091*
H18a0.38111.15870.27850.163*
H18b0.43471.18070.35220.163*
H18c0.34951.12020.39550.163*
H190.47220.65620.71820.057*
H200.51450.66140.86230.074*
H210.65230.51560.94610.071*
H220.73530.36460.88420.069*
H230.68600.36670.74070.062*
H25a0.82450.84101.00810.055*
H25b0.72920.79471.06210.055*
H270.61211.05590.76180.063*
H280.50831.22960.76780.067*
H300.54881.15101.05640.065*
H310.65060.97611.05220.064*
H32a0.42021.36640.85530.090*
H32b0.48681.35490.93790.090*
H32c0.38221.32050.96980.090*
H34a0.70960.41731.18590.062*
H34b0.80530.31751.23580.062*
H360.79240.07611.09140.082*
H370.93560.08541.10920.092*
H391.10910.03611.19450.083*
H400.96850.19941.17630.070*
H41a1.10890.20401.15900.157*
H41b1.15420.17391.23310.157*
H41c1.19370.14281.11680.157*
H421.00350.37010.77820.058*
H430.95440.37170.63330.074*
H440.82670.52650.54830.071*
H450.75830.67700.60940.071*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cu10.0363 (2)0.0276 (1)0.0300 (1)0.0052 (1)0.0096 (1)0.0061 (1)
Cu20.0360 (2)0.0279 (1)0.0306 (2)0.0046 (1)0.0089 (1)0.0058 (1)
S10.0678 (4)0.0369 (3)0.0413 (3)0.0060 (3)0.0104 (3)0.0102 (3)
S20.0440 (3)0.0551 (4)0.0689 (5)0.0211 (3)0.0091 (3)0.0094 (3)
S30.0526 (3)0.0349 (3)0.0482 (4)0.0015 (3)0.0167 (3)0.0136 (3)
S40.0479 (3)0.0506 (4)0.0689 (5)0.0209 (3)0.0187 (3)0.0001 (3)
O10.055 (1)0.031 (1)0.048 (1)0.002 (1)0.019 (1)0.012 (1)
O20.049 (1)0.033 (1)0.052 (1)0.002 (1)0.018 (1)0.014 (1)
O30.050 (1)0.051 (1)0.038 (1)0.023 (1)0.008 (1)0.005 (1)
O40.054 (1)0.059 (1)0.036 (1)0.028 (1)0.005 (1)0.007 (1)
O50.053 (1)0.035 (1)0.052 (1)0.005 (1)0.021 (1)0.016 (1)
O60.060 (1)0.037 (1)0.051 (1)0.006 (1)0.023 (1)0.015 (1)
O70.057 (1)0.063 (1)0.043 (1)0.032 (1)0.010 (1)0.001 (1)
O80.056 (1)0.064 (1)0.039 (1)0.032 (1)0.004 (1)0.005 (1)
N10.037 (1)0.038 (1)0.036 (1)0.009 (1)0.009 (1)0.010 (1)
N20.034 (1)0.038 (1)0.036 (1)0.006 (1)0.010 (1)0.009 (1)
C10.037 (1)0.027 (1)0.039 (1)0.006 (1)0.003 (1)0.005 (1)
C20.049 (1)0.031 (1)0.044 (1)0.000 (1)0.009 (1)0.009 (1)
C30.051 (1)0.033 (1)0.045 (1)0.002 (1)0.006 (1)0.011 (1)
C40.106 (3)0.045 (2)0.047 (2)0.003 (2)0.021 (2)0.018 (1)
C50.118 (3)0.041 (2)0.060 (2)0.002 (2)0.010 (2)0.024 (1)
C60.054 (2)0.035 (1)0.062 (2)0.005 (1)0.008 (1)0.016 (1)
C70.134 (3)0.053 (2)0.071 (2)0.028 (2)0.055 (2)0.028 (2)
C80.145 (4)0.056 (2)0.066 (2)0.032 (2)0.052 (2)0.036 (2)
C90.068 (2)0.035 (1)0.083 (2)0.002 (1)0.017 (2)0.013 (1)
C100.033 (1)0.028 (1)0.041 (1)0.004 (1)0.008 (1)0.005 (1)
C110.048 (1)0.051 (1)0.048 (2)0.019 (1)0.002 (1)0.012 (1)
C120.055 (1)0.049 (1)0.045 (1)0.024 (1)0.011 (1)0.007 (1)
C130.065 (2)0.048 (2)0.067 (2)0.027 (1)0.003 (1)0.017 (1)
C140.066 (2)0.057 (2)0.086 (2)0.021 (2)0.003 (2)0.031 (2)
C150.090 (2)0.051 (2)0.075 (2)0.012 (2)0.032 (2)0.020 (2)
C160.126 (3)0.049 (2)0.075 (2)0.026 (2)0.013 (2)0.008 (2)
C170.086 (2)0.063 (2)0.063 (2)0.032 (2)0.003 (2)0.001 (2)
C180.136 (4)0.057 (2)0.121 (4)0.004 (2)0.050 (3)0.031 (2)
C190.041 (1)0.046 (1)0.053 (2)0.002 (1)0.016 (1)0.019 (1)
C200.062 (2)0.063 (2)0.064 (2)0.004 (1)0.018 (1)0.037 (2)
C210.055 (2)0.077 (2)0.050 (2)0.012 (2)0.017 (1)0.029 (2)
C220.054 (2)0.058 (2)0.050 (2)0.002 (1)0.022 (1)0.015 (1)
C230.052 (1)0.048 (1)0.046 (2)0.001 (1)0.018 (1)0.017 (1)
C240.038 (1)0.030 (1)0.040 (1)0.004 (1)0.006 (1)0.008 (1)
C250.050 (1)0.034 (1)0.044 (1)0.002 (1)0.014 (1)0.011 (1)
C260.040 (1)0.030 (1)0.044 (1)0.004 (1)0.010 (1)0.008 (1)
C270.065 (2)0.042 (1)0.041 (1)0.003 (1)0.014 (1)0.011 (1)
C280.069 (2)0.038 (1)0.043 (1)0.002 (1)0.020 (1)0.001 (1)
C290.046 (1)0.034 (1)0.052 (2)0.006 (1)0.010 (1)0.009 (1)
C300.068 (2)0.042 (1)0.047 (2)0.002 (1)0.019 (1)0.017 (1)
C310.060 (2)0.041 (1)0.046 (1)0.003 (1)0.020 (1)0.010 (1)
C320.067 (2)0.034 (1)0.067 (2)0.004 (1)0.012 (1)0.012 (1)
C330.038 (1)0.032 (1)0.045 (1)0.008 (1)0.004 (1)0.006 (1)
C340.049 (1)0.046 (1)0.053 (2)0.019 (1)0.004 (1)0.008 (1)
C350.051 (1)0.047 (1)0.044 (1)0.022 (1)0.005 (1)0.005 (1)
C360.071 (2)0.073 (2)0.074 (2)0.037 (2)0.002 (2)0.026 (2)
C370.093 (3)0.059 (2)0.085 (2)0.034 (2)0.011 (2)0.034 (2)
C380.068 (2)0.051 (2)0.079 (2)0.017 (2)0.011 (2)0.009 (2)
C390.059 (2)0.055 (2)0.084 (2)0.020 (1)0.015 (2)0.000 (2)
C400.057 (2)0.047 (1)0.072 (2)0.021 (1)0.021 (1)0.004 (1)
C410.095 (3)0.058 (2)0.121 (4)0.006 (2)0.006 (3)0.015 (2)
C420.049 (1)0.040 (1)0.052 (2)0.003 (1)0.018 (1)0.016 (1)
C430.072 (2)0.054 (2)0.064 (2)0.005 (1)0.030 (2)0.027 (1)
C440.064 (2)0.070 (2)0.049 (2)0.013 (2)0.026 (1)0.020 (1)
C450.058 (2)0.053 (2)0.052 (2)0.003 (1)0.028 (1)0.007 (1)
C460.056 (2)0.040 (1)0.045 (1)0.001 (1)0.016 (1)0.012 (1)
Geometric parameters (Å, º) top
Cu1—Cu1i2.6797 (7)C30—C311.379 (3)
Cu1—O11.968 (2)C33—C341.520 (3)
Cu1—O2i1.979 (2)C35—C401.382 (4)
Cu1—O31.980 (2)C35—C361.385 (4)
Cu1—O4i1.978 (2)C36—C371.380 (4)
Cu1—N12.161 (2)C37—C381.368 (5)
Cu2—O51.968 (2)C38—C391.372 (5)
Cu2—Cu2ii2.6729 (7)C38—C411.515 (4)
Cu2—O6ii1.975 (2)C39—C401.380 (4)
Cu2—O71.977 (2)C42—C431.381 (4)
Cu2—O8ii1.979 (2)C43—C441.367 (4)
Cu2—N22.143 (2)C44—C451.363 (4)
S1—C31.772 (2)C45—C461.376 (4)
S1—C21.795 (2)C2—H2a0.97
S2—C121.765 (3)C2—H2b0.97
S2—C111.801 (3)C5—H50.93
S3—C261.768 (2)C7—H70.93
S3—C251.792 (2)C8—H80.93
S4—C351.767 (3)C9—H9a0.96
S4—C341.804 (3)C9—H8b0.96
O1—C11.258 (3)C9—H9c0.96
O2—C11.246 (3)C11—H11a0.97
O3—C101.251 (3)C11—H11b0.97
O4—C101.255 (3)C13—H130.93
O5—C241.251 (3)C14—H140.93
O6—C241.245 (3)C16—H160.93
O7—C331.248 (3)C17—H170.93
O8—C331.244 (3)C18—H18a0.96
N1—C191.322 (3)C18—H18b0.96
N1—C231.340 (3)C18—H18c0.96
N2—C421.322 (3)C19—H190.93
N2—C461.338 (3)C20—H200.93
C1—C21.515 (3)C21—H210.93
C3—C81.360 (4)C22—H220.93
C3—C41.368 (3)C23—H230.93
C4—C51.380 (4)C25—H25a0.97
C5—C61.357 (4)C25—H25b0.97
C6—C71.365 (4)C27—H270.93
C6—C91.511 (3)C28—H280.93
C7—C81.374 (4)C30—H300.93
C10—C111.515 (3)C31—H310.93
C12—C171.382 (4)C32—H32a0.96
C12—C131.383 (4)C32—H32b0.96
C13—C141.389 (4)C32—H32c0.96
C14—C151.377 (5)C34—H34a0.97
C15—C161.376 (5)C34—H34b0.97
C15—C181.514 (4)C36—H360.93
C16—C171.376 (5)C37—H370.93
C19—C201.368 (4)C39—H390.93
C20—C211.379 (4)C40—H400.93
C21—C221.366 (4)C41—H41a0.96
C22—C231.364 (4)C41—H41b0.96
C24—C251.510 (3)C41—H41c0.96
C26—C271.385 (3)C42—H420.93
C26—C311.386 (3)C43—H430.93
C27—C281.379 (3)C44—H440.93
C28—C291.380 (4)C45—H450.93
C29—C301.389 (3)C46—H460.93
C29—C321.504 (3)
O1—Cu1—O2i167.11 (7)C37—C38—C41121.6 (4)
O1—Cu1—O388.88 (8)C39—C38—C41122.0 (4)
O1—Cu1—O4i89.34 (8)C38—C39—C40123.1 (3)
O1—Cu1—N195.73 (7)C39—C40—C35119.9 (3)
O2i—Cu1—O389.85 (8)N2—C42—C43123.1 (2)
O2i—Cu1—O4i89.00 (8)C44—C43—C42119.2 (2)
O2i—Cu1—N197.15 (7)C45—C44—C43118.1 (3)
O3—Cu1—O4i166.93 (7)C44—C45—C46119.8 (2)
O3—Cu1—N198.41 (8)N2—C46—C45122.4 (2)
O4i—Cu1—N194.65 (8)C1—C2—H2a109.2
O1—Cu1—Cu1i83.22 (5)S1—C2—H2a109.2
O4i—Cu1—Cu1i83.32 (5)C1—C2—H2b109.2
O2i—Cu1—Cu1i83.88 (5)S1—C2—H2b109.2
O3—Cu1—Cu1i83.61 (5)H2a—C2—H2b107.9
N1—Cu1—Cu1i177.72 (6)C3—C4—H4119.8
O5—Cu2—O6ii166.97 (7)C5—C4—H4119.8
O5—Cu2—O789.78 (9)C6—C5—H5118.3
O5—Cu2—O8ii88.63 (8)C4—C5—H5118.3
O5—Cu2—N296.52 (7)C6—C7—H7118.9
O6ii—Cu2—O789.29 (9)C8—C7—H7118.9
O6ii—Cu2—O8ii89.33 (9)C3—C8—H8119.1
O6ii—Cu2—N296.49 (7)C7—C8—H8119.1
O7—Cu2—O8ii166.89 (8)C6—C9—H9a109.5
O7—Cu2—N296.76 (8)C6—C9—H8b109.5
O8ii—Cu2—N296.35 (8)H9a—C9—H8b109.5
O5—Cu2—Cu2ii83.78 (5)C6—C9—H9c109.5
O6ii—Cu2—Cu2ii83.20 (5)H9a—C9—H9c109.5
O7—Cu2—Cu2ii83.16 (6)H8b—C9—H9c109.5
O8ii—Cu2—Cu2ii83.73 (6)C10—C11—H11a107.8
N2—Cu2—Cu2ii179.68 (5)S2—C11—H11a107.8
C3—S1—C2101.4 (1)C10—C11—H11b107.8
C12—S2—C11103.4 (1)S2—C11—H11b107.8
C26—S3—C25102.0 (1)H11a—C11—H11b107.2
C35—S4—C34104.1 (1)C12—C13—H13120.0
C1—O1—Cu1123.7 (2)C14—C13—H13120.0
C1—O2—Cu1i122.6 (2)C15—C14—H14119.2
C10—O3—Cu1123.5 (2)C13—C14—H14119.2
C10—O4—Cu1i123.9 (2)C17—C16—H16119.4
C24—O5—Cu2123.1 (2)C15—C16—H16119.4
C24—O6—Cu2ii123.6 (2)C16—C17—H17119.5
C33—O7—Cu2123.8 (2)C12—C17—H17119.5
C33—O8—Cu2ii123.1 (2)C15—C18—H18a109.5
C19—N1—C23117.0 (2)C15—C18—H18b109.5
C19—N1—Cu1122.0 (2)H18a—C18—H18b109.5
C23—N1—Cu1121.0 (2)C15—C18—H18c109.5
C42—N2—C46117.4 (2)H18a—C18—H18c109.5
C42—N2—Cu2119.3 (2)H18b—C18—H18c109.5
C46—N2—Cu2123.3 (2)N1—C19—H19118.5
O2—C1—O1126.6 (2)C20—C19—H19118.5
O2—C1—C2118.8 (2)C19—C20—H20120.2
O1—C1—C2114.6 (2)C21—C20—H20120.2
C1—C2—S1112.0 (2)C22—C21—H21121.1
C8—C3—C4116.9 (2)C20—C21—H21121.1
C8—C3—S1127.0 (2)C23—C22—H22120.5
C4—C3—S1116.1 (2)C21—C22—H22120.5
C3—C4—C5120.3 (3)N1—C23—H23118.2
C5—C6—C7115.5 (2)C22—C23—H23118.2
C5—C6—C9123.2 (2)C24—C25—H25a109.4
C7—C6—C9121.3 (3)S3—C25—H25a109.4
C6—C7—C8122.1 (3)C24—C25—H25b109.4
C6—C5—C4123.3 (3)S3—C25—H25b109.4
C3—C8—C7121.8 (3)H25a—C25—H25b108.0
O3—C10—O4125.6 (2)C28—C27—H27119.4
O3—C10—C11119.7 (2)C26—C27—H27119.4
O4—C10—C11114.7 (2)C27—C28—H28119.2
C10—C11—S2117.8 (2)C29—C28—H28119.2
C17—C12—C13118.3 (3)C31—C30—H30118.9
C17—C12—S2118.9 (2)C29—C30—H30118.9
C13—C12—S2122.5 (2)C30—C31—H31119.9
C12—C13—C14120.0 (3)C26—C31—H31119.9
C15—C14—C13121.5 (3)C29—C32—H32a109.5
C16—C15—C14117.8 (3)C29—C32—H32b109.5
C16—C15—C18121.9 (4)H32a—C32—H32b109.5
C14—C15—C18120.3 (4)C29—C32—H32c109.5
C17—C16—C15121.3 (3)H32a—C32—H32c109.5
C16—C17—C12121.0 (3)H32b—C32—H32c109.5
N1—C19—C20122.9 (2)C33—C34—H34a108.2
C19—C20—C21119.6 (2)S4—C34—H34a108.2
C22—C21—C20117.9 (3)C33—C34—H34b108.2
C23—C22—C21119.1 (2)S4—C34—H34b108.2
N1—C23—C22123.5 (2)H34a—C34—H34b107.4
O6—C24—C25115.6 (2)C37—C36—H36119.6
O5—C24—C25118.2 (2)C35—C36—H36119.6
C24—C25—S3111.2 (2)C38—C37—H37118.9
O6—C24—O5126.2 (2)C36—C37—H37118.9
C27—C26—C31117.9 (2)C38—C39—H39118.5
C27—C26—S3116.2 (2)C40—C39—H39118.5
C31—C26—S3125.8 (2)C39—C40—H40120.0
C28—C27—C26121.2 (2)C35—C40—H40120.0
C27—C28—C29121.6 (2)C38—C41—H41a109.5
C28—C29—C30116.9 (2)C38—C41—H41b109.5
C28—C29—C32122.5 (2)H41a—C41—H41b109.5
C30—C29—C32120.6 (2)C38—C41—H41c109.5
C31—C30—C29122.2 (2)H41a—C41—H41c109.5
C30—C31—C26120.3 (2)H41b—C41—H41c109.5
O8—C33—O7126.1 (2)N2—C42—H42118.5
O8—C33—C34115.4 (2)C43—C42—H42118.5
O7—C33—C34118.5 (2)C44—C43—H43120.4
C33—C34—S4116.3 (2)C42—C43—H43120.4
C40—C35—C36117.6 (3)C45—C44—H44120.9
C40—C35—S4125.4 (2)C43—C44—H44120.9
C36—C35—S4117.0 (2)C44—C45—H45120.1
C37—C36—C35120.9 (3)C46—C45—H45120.1
C38—C37—C36122.1 (3)N2—C46—H46118.8
C37—C38—C39116.4 (3)C45—C46—H46118.8
O4i—Cu1—O1—C182.8 (2)C17—C12—C13—C141.8 (5)
O2i—Cu1—O1—C10.2 (5)S2—C12—C13—C14176.1 (2)
O3—Cu1—O1—C184.2 (2)C12—C13—C14—C151.1 (5)
N1—Cu1—O1—C1177.4 (2)C13—C14—C15—C161.3 (5)
Cu1i—Cu1—O1—C10.5 (2)C13—C14—C15—C18179.1 (3)
O1—Cu1—O3—C1084.2 (2)C14—C15—C16—C173.0 (6)
O4i—Cu1—O3—C101.9 (4)C18—C15—C16—C17177.4 (4)
O2i—Cu1—O3—C1083.0 (2)C15—C16—C17—C122.4 (6)
N1—Cu1—O3—C10179.8 (2)C13—C12—C17—C160.1 (5)
Cu1i—Cu1—O3—C100.9 (2)S2—C12—C17—C16174.7 (3)
O6ii—Cu2—O5—C242.5 (5)C23—N1—C19—C200.2 (4)
O7—Cu2—O5—C2483.4 (2)Cu1—N1—C19—C20178.4 (2)
O8ii—Cu2—O5—C2483.6 (2)N1—C19—C20—C211.0 (5)
N2—Cu2—O5—C24179.8 (2)C19—C20—C21—C221.8 (5)
Cu2ii—Cu2—O5—C240.3 (2)C20—C21—C22—C231.5 (5)
O5—Cu2—O7—C3385.1 (2)C19—N1—C23—C220.5 (4)
O6ii—Cu2—O7—C3381.9 (2)Cu1—N1—C23—C22178.7 (2)
O8ii—Cu2—O7—C332.1 (5)C21—C22—C23—N10.3 (5)
N2—Cu2—O7—C33178.4 (2)Cu2ii—O6—C24—O52.7 (4)
Cu2ii—Cu2—O7—C331.3 (2)Cu2ii—O6—C24—C25176.9 (2)
O1—Cu1—N1—C19177.9 (2)Cu2—O5—C24—O61.8 (4)
O4i—Cu1—N1—C1988.1 (2)Cu2—O5—C24—C25177.8 (2)
O2i—Cu1—N1—C191.5 (2)O6—C24—C25—S3173.9 (2)
O3—Cu1—N1—C1992.4 (2)O5—C24—C25—S35.7 (3)
O1—Cu1—N1—C230.3 (2)C26—S3—C25—C24174.0 (2)
O4i—Cu1—N1—C2390.1 (2)C25—S3—C26—C27167.9 (2)
O2i—Cu1—N1—C23179.6 (2)C25—S3—C26—C3115.1 (3)
O3—Cu1—N1—C2389.5 (2)C31—C26—C27—C280.3 (4)
O5—Cu2—N2—C42174.8 (2)S3—C26—C27—C28177.5 (2)
O6ii—Cu2—N2—C425.8 (2)C26—C27—C28—C290.0 (5)
O7—Cu2—N2—C4284.3 (2)C27—C28—C29—C300.3 (4)
O8ii—Cu2—N2—C4295.8 (2)C27—C28—C29—C32178.0 (3)
O5—Cu2—N2—C466.9 (2)C28—C29—C30—C310.8 (4)
O6ii—Cu2—N2—C46172.5 (2)C32—C29—C30—C31177.5 (3)
O7—Cu2—N2—C4697.4 (2)C29—C30—C31—C261.1 (5)
O8ii—Cu2—N2—C4682.5 (2)C27—C26—C31—C300.8 (4)
Cu1i—O2—C1—O11.7 (4)S3—C26—C31—C30177.7 (2)
Cu1i—O2—C1—C2176.4 (2)Cu2ii—O8—C33—O72.3 (4)
Cu1—O1—C1—O21.5 (4)Cu2ii—O8—C33—C34179.4 (2)
Cu1—O1—C1—C2176.7 (2)Cu2—O7—C33—O82.6 (4)
O2—C1—C2—S118.4 (3)Cu2—O7—C33—C34179.2 (2)
O1—C1—C2—S1163.2 (2)O8—C33—C34—S4147.9 (2)
C3—S1—C2—C1178.2 (2)O7—C33—C34—S433.6 (3)
C2—S1—C3—C80.7 (4)C35—S4—C34—C3375.2 (2)
C2—S1—C3—C4179.2 (3)C34—S4—C35—C408.6 (3)
C8—C3—C4—C50.9 (6)C34—S4—C35—C36171.8 (2)
S1—C3—C4—C5179.0 (3)C40—C35—C36—C371.7 (5)
C3—C4—C5—C61.0 (6)S4—C35—C36—C37178.6 (3)
C4—C5—C6—C70.2 (6)C35—C36—C37—C380.3 (5)
C4—C5—C6—C9179.5 (3)C36—C37—C38—C390.9 (5)
C5—C6—C7—C81.4 (6)C36—C37—C38—C41179.5 (3)
C9—C6—C7—C8178.3 (4)C37—C38—C39—C400.6 (5)
C4—C3—C8—C70.3 (6)C41—C38—C39—C40179.8 (3)
S1—C3—C8—C7179.8 (3)C38—C39—C40—C350.9 (5)
C6—C7—C8—C31.6 (7)C36—C35—C40—C392.0 (4)
Cu1—O3—C10—O41.5 (3)S4—C35—C40—C39178.4 (2)
Cu1—O3—C10—C11179.4 (2)C46—N2—C42—C430.9 (4)
Cu1i—O4—C10—O31.2 (3)Cu2—N2—C42—C43179.2 (2)
Cu1i—O4—C10—C11179.7 (2)N2—C42—C43—C440.3 (5)
O3—C10—C11—S223.0 (3)C42—C43—C44—C451.4 (5)
O4—C10—C11—S2157.8 (2)C43—C44—C45—C461.3 (5)
C12—S2—C11—C1072.4 (2)C42—N2—C46—C450.9 (4)
C11—S2—C12—C17114.9 (3)Cu2—N2—C46—C45179.3 (2)
C11—S2—C12—C1370.8 (3)C44—C45—C46—N20.1 (5)
Symmetry codes: (i) x+1, y+1, z+1; (ii) x+2, y+1, z+2.
 

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