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The title compound [Cu4Cl6O(C7H6N2)4]·2C2H5OH, consists of the tetranuclear copper(II) complex and uncoordinated ethanol mol­ecules. The structure was reported previously by Tosik, Bukowska-Strzyzewska & Mrozinski [J. Coord. Chem. (1991), 24, 113–120], but only 0.68 ethanol mol­ecules were found in the asymmetric unit. The present redetermination indicates that two ethanol mol­ecules occur in the asymmetric unit. One ethanol molecule is ordered while the other one is disordered, with the hydroxyl group in two alternative sites. Both disordered hydroxyl groups hydrogen bond to the ordered ethanol mol­ecule with O...O separations of 2.845 (16) and 2.67 (2) Å, and O—H...O angles of 156 and 147°, respectively.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S160053680301420X/cm6047sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S160053680301420X/cm6047Isup2.hkl
Contains datablock I

CCDC reference: 225677

Key indicators

  • Single-crystal X-ray study
  • T = 298 K
  • Mean [sigma](C-C) = 0.012 Å
  • H-atom completeness 84%
  • Disorder in solvent or counterion
  • R factor = 0.051
  • wR factor = 0.185
  • Data-to-parameter ratio = 20.1

checkCIF/PLATON results

No syntax errors found



Alert level B PLAT430_ALERT_2_B Short Inter D...A Contact O3B .. O3B = 2.60 Ang.
Alert level C PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.99 PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ? PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)... ? PLAT202_ALERT_3_C Isotropic non-H Atoms in Anion/Solvent ....... = 3 PLAT302_ALERT_4_C Anion/Solvent Disorder ......................... 14.00 Perc. PLAT309_ALERT_2_C Single Bonded Oxygen (C-O .GT. 1.3 Ang) ........ O3A PLAT309_ALERT_2_C Single Bonded Oxygen (C-O .GT. 1.3 Ang) ........ O3B PLAT321_ALERT_2_C Check Hybridisation of C4 in Solvent/Ion .. ? PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 12 PLAT601_ALERT_2_C Structure Contains Solvent Accessible VOIDS of . 46.00 A   3 PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 2 C2 H6 O PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 3 C2 O
Alert level G FORMU01_ALERT_2_G There is a discrepancy between the atom counts in the _chemical_formula_sum and the formula from the _atom_site* data. Atom count from _chemical_formula_sum:C32 H36 Cl6 Cu4 N8 O3 Atom count from the _atom_site data: C32 H30 Cl6 Cu4 N8 O3 CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected. CELLZ01_ALERT_1_G WARNING: H atoms missing from atom site list. Is this intentional? From the CIF: _cell_formula_units_Z 2 From the CIF: _chemical_formula_sum C32 H36 Cl6 Cu4 N8 O3 TEST: Compare cell contents of formula and atom_site data atom Z*formula cif sites diff C 64.00 64.00 0.00 H 72.00 60.00 12.00 Cl 12.00 12.00 0.00 Cu 8.00 8.00 0.00 N 16.00 16.00 0.00 O 6.00 6.00 0.00
0 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 13 ALERT level C = Check and explain 3 ALERT level G = General alerts; check 5 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 6 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 3 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: PROCESS-AUTO (Rigaku, 1998); cell refinement: PROCESS-AUTO; data reduction: CrystalStructure (Rigaku/MSC, 2002); program(s) used to solve structure: SIR92 (Altomare et al., 1993); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 for Windows (Farrugia, 1997); software used to prepare material for publication: WinGX (Farrugia, 1999).

(I) top
Crystal data top
[Cu4Cl6O(C7H6N2)4]·2C2H6OZ = 2
Mr = 1047.55F(000) = 1052
Triclinic, P1Dx = 1.681 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71069 Å
a = 13.0005 (14) ÅCell parameters from 10395 reflections
b = 13.2362 (15) Åθ = 3.0–26.0°
c = 13.8867 (9) ŵ = 2.46 mm1
α = 68.062 (2)°T = 298 K
β = 74.315 (2)°Prism, brown
γ = 71.376 (2)°0.41 × 0.21 × 0.11 mm
V = 2069.2 (4) Å3
Data collection top
Rigaku R-AXIS-RAPID
diffractometer
9365 independent reflections
Radiation source: fine-focus sealed tube6936 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.034
Detector resolution: 10 pixels mm-1θmax = 27.5°, θmin = 1.6°
ω scansh = 1616
Absorption correction: multi-scan
(ABSCOR; Higashi, 1995)
k = 1717
Tmin = 0.358, Tmax = 0.758l = 1816
19494 measured reflections
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)] = 0.051Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.185H-atom parameters constrained
S = 0.86 w = 1/[σ2(Fo2) + (0.1372P)2 + 6.2288P]
where P = (Fo2 + 2Fc2)/3
9365 reflections(Δ/σ)max = 0.002
467 parametersΔρmax = 1.01 e Å3
0 restraintsΔρmin = 0.89 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*/UeqOcc. (<1)
Cu10.75807 (5)0.50585 (5)0.64644 (5)0.03174 (17)
Cu20.74675 (5)0.69365 (6)0.73823 (5)0.03392 (17)
Cu30.53623 (5)0.61141 (5)0.76790 (5)0.03144 (17)
Cu40.63348 (5)0.75334 (5)0.54546 (5)0.03125 (17)
Cl10.87940 (11)0.51696 (12)0.75346 (12)0.0406 (3)
Cl20.57315 (11)0.71437 (12)0.86363 (11)0.0396 (3)
Cl30.44876 (11)0.74534 (12)0.61976 (12)0.0425 (3)
Cl40.76734 (12)0.61371 (12)0.46720 (11)0.0415 (3)
Cl50.62401 (12)0.41956 (11)0.78258 (12)0.0429 (3)
Cl60.74596 (12)0.85082 (12)0.57431 (12)0.0418 (3)
O10.6689 (3)0.6404 (3)0.6748 (3)0.0275 (7)
C120.9651 (5)0.3601 (5)0.5915 (5)0.0421 (13)
H120.99920.41470.58520.050*
C140.7439 (6)0.2379 (6)0.6345 (6)0.0534 (17)
H140.67520.28510.64820.064*
C150.7539 (7)0.1318 (7)0.6315 (7)0.068 (2)
H150.69070.10730.64280.082*
C160.8590 (7)0.0596 (6)0.6115 (7)0.065 (2)
H160.86380.01240.61260.078*
C170.9526 (6)0.0941 (5)0.5909 (6)0.0547 (17)
H171.02130.04780.57560.066*
C180.9428 (5)0.1998 (5)0.5932 (5)0.0399 (12)
C190.8396 (5)0.2711 (5)0.6165 (5)0.0385 (12)
C220.7898 (6)0.7693 (6)0.8941 (6)0.0506 (15)
H220.72040.76550.93450.061*
C241.0100 (5)0.7440 (6)0.6832 (5)0.0490 (15)
H240.99410.72160.63400.059*
C251.1107 (6)0.7638 (7)0.6716 (7)0.0621 (19)
H251.16400.75410.61360.074*
C261.1355 (6)0.7982 (7)0.7451 (7)0.067 (2)
H261.20430.81200.73390.080*
C271.0610 (6)0.8117 (7)0.8327 (7)0.0594 (19)
H271.07770.83280.88240.071*
C280.9588 (5)0.7925 (5)0.8437 (5)0.0449 (14)
C290.9328 (5)0.7587 (5)0.7707 (5)0.0389 (12)
C320.3671 (5)0.5911 (5)0.9580 (5)0.0412 (13)
H320.40460.61680.98880.049*
C340.3170 (5)0.5115 (6)0.7638 (5)0.0473 (14)
H340.37140.51830.70400.057*
C350.2272 (6)0.4747 (7)0.7706 (7)0.0609 (19)
H350.22020.45690.71420.073*
C360.1446 (6)0.4631 (7)0.8627 (7)0.064 (2)
H360.08500.43710.86550.077*
C370.1504 (5)0.4889 (6)0.9462 (6)0.0547 (17)
H370.09620.48191.00610.066*
C380.2419 (5)0.5265 (5)0.9376 (5)0.0401 (12)
C390.3239 (4)0.5381 (5)0.8484 (4)0.0344 (11)
C420.5865 (5)0.9787 (5)0.3924 (4)0.0394 (12)
H420.60211.00950.43540.047*
C440.5604 (5)0.7647 (5)0.3106 (6)0.0485 (15)
H440.57700.69320.35880.058*
C450.5306 (6)0.7818 (6)0.2169 (6)0.0563 (17)
H450.52810.72040.20090.068*
C460.5040 (7)0.8895 (8)0.1452 (6)0.068 (2)
H460.48350.89770.08300.082*
C470.5071 (7)0.9852 (6)0.1634 (5)0.0579 (18)
H470.49011.05660.11510.069*
C480.5373 (5)0.9670 (5)0.2581 (5)0.0430 (13)
C490.5646 (4)0.8587 (5)0.3303 (4)0.0353 (11)
N111.0190 (4)0.2614 (4)0.5760 (4)0.0430 (11)
H111.08920.23950.55840.052*
N130.8574 (4)0.3707 (4)0.6168 (4)0.0366 (10)
N210.8663 (5)0.7992 (5)0.9202 (5)0.0557 (15)
H210.85850.81880.97470.067*
N230.8249 (4)0.7463 (4)0.8052 (4)0.0386 (10)
N310.2728 (4)0.5620 (5)1.0050 (4)0.0438 (12)
H310.23720.56481.06630.053*
N330.4022 (4)0.5800 (4)0.8644 (4)0.0347 (10)
N410.5527 (4)1.0385 (4)0.3009 (4)0.0456 (12)
H410.54221.11020.27290.055*
N430.5954 (4)0.8694 (4)0.4153 (3)0.0343 (9)
O20.9102 (6)0.8357 (8)1.0866 (5)0.098 (2)
H20.97630.83831.08640.100*
C10.8484 (9)0.8217 (10)1.1896 (7)0.089 (3)
H1A0.88230.75111.23740.107*
H1B0.77430.81981.19000.107*
C20.8440 (9)0.9171 (10)1.2253 (8)0.087 (3)
H2A0.80140.90791.29490.130*
H2B0.81030.98681.17770.130*
H2C0.91740.91781.22600.130*
O3a1.1319 (9)0.7766 (10)1.1179 (9)0.099 (3)*0.68
O3b1.0840 (18)0.9222 (19)1.0359 (17)0.086 (6)*0.32
C31.1629 (12)0.8802 (13)1.0990 (12)0.121 (4)*
C41.2687 (15)0.8724 (16)1.0372 (15)0.154 (6)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cu10.0328 (3)0.0271 (3)0.0342 (3)0.0063 (2)0.0016 (3)0.0121 (3)
Cu20.0359 (3)0.0366 (4)0.0366 (4)0.0133 (3)0.0076 (3)0.0150 (3)
Cu30.0291 (3)0.0320 (3)0.0322 (3)0.0119 (2)0.0020 (2)0.0103 (3)
Cu40.0321 (3)0.0298 (3)0.0289 (3)0.0096 (2)0.0040 (3)0.0051 (3)
Cl10.0354 (6)0.0428 (7)0.0502 (8)0.0054 (5)0.0134 (6)0.0212 (6)
Cl20.0395 (7)0.0474 (8)0.0393 (7)0.0161 (6)0.0007 (6)0.0222 (6)
Cl30.0302 (6)0.0455 (8)0.0432 (8)0.0119 (5)0.0073 (6)0.0015 (6)
Cl40.0455 (7)0.0422 (7)0.0310 (6)0.0019 (6)0.0036 (6)0.0145 (6)
Cl50.0447 (7)0.0307 (6)0.0491 (8)0.0160 (5)0.0088 (6)0.0141 (6)
Cl60.0510 (8)0.0360 (7)0.0441 (8)0.0224 (6)0.0128 (6)0.0059 (6)
O10.0292 (16)0.0253 (16)0.0281 (17)0.0101 (13)0.0016 (14)0.0079 (14)
C120.040 (3)0.038 (3)0.049 (3)0.010 (2)0.001 (3)0.019 (3)
C140.046 (3)0.057 (4)0.069 (5)0.016 (3)0.001 (3)0.037 (4)
C150.070 (5)0.065 (5)0.088 (6)0.030 (4)0.001 (4)0.044 (5)
C160.081 (5)0.043 (4)0.081 (5)0.023 (4)0.002 (4)0.032 (4)
C170.068 (4)0.036 (3)0.061 (4)0.004 (3)0.006 (3)0.028 (3)
C180.046 (3)0.035 (3)0.036 (3)0.005 (2)0.005 (2)0.014 (2)
C190.039 (3)0.038 (3)0.042 (3)0.007 (2)0.001 (2)0.022 (3)
C220.052 (3)0.062 (4)0.051 (4)0.021 (3)0.006 (3)0.028 (3)
C240.047 (3)0.057 (4)0.045 (3)0.017 (3)0.007 (3)0.016 (3)
C250.046 (4)0.067 (5)0.069 (5)0.017 (3)0.001 (3)0.021 (4)
C260.050 (4)0.068 (5)0.091 (6)0.025 (4)0.020 (4)0.021 (4)
C270.060 (4)0.064 (4)0.074 (5)0.025 (4)0.025 (4)0.026 (4)
C280.053 (3)0.042 (3)0.048 (3)0.019 (3)0.012 (3)0.016 (3)
C290.041 (3)0.035 (3)0.045 (3)0.011 (2)0.016 (3)0.010 (2)
C320.039 (3)0.045 (3)0.039 (3)0.012 (2)0.000 (2)0.016 (3)
C340.043 (3)0.053 (4)0.048 (4)0.016 (3)0.000 (3)0.020 (3)
C350.062 (4)0.067 (5)0.070 (5)0.015 (4)0.016 (4)0.037 (4)
C360.041 (3)0.078 (5)0.085 (6)0.028 (3)0.010 (4)0.028 (4)
C370.035 (3)0.063 (4)0.061 (4)0.020 (3)0.001 (3)0.014 (3)
C380.033 (3)0.039 (3)0.046 (3)0.012 (2)0.004 (2)0.010 (3)
C390.028 (2)0.032 (3)0.037 (3)0.008 (2)0.001 (2)0.007 (2)
C420.044 (3)0.034 (3)0.033 (3)0.008 (2)0.001 (2)0.009 (2)
C440.049 (3)0.037 (3)0.060 (4)0.013 (3)0.018 (3)0.009 (3)
C450.065 (4)0.058 (4)0.061 (4)0.024 (3)0.021 (4)0.019 (3)
C460.080 (5)0.081 (6)0.047 (4)0.021 (4)0.026 (4)0.013 (4)
C470.075 (5)0.048 (4)0.044 (4)0.011 (3)0.027 (4)0.001 (3)
C480.042 (3)0.039 (3)0.042 (3)0.008 (2)0.009 (3)0.008 (3)
C490.028 (2)0.038 (3)0.034 (3)0.009 (2)0.006 (2)0.004 (2)
N110.032 (2)0.042 (3)0.053 (3)0.005 (2)0.001 (2)0.023 (2)
N130.034 (2)0.031 (2)0.045 (3)0.0065 (18)0.002 (2)0.017 (2)
N210.062 (3)0.069 (4)0.057 (3)0.025 (3)0.008 (3)0.036 (3)
N230.042 (2)0.042 (3)0.042 (3)0.014 (2)0.010 (2)0.018 (2)
N310.037 (2)0.056 (3)0.034 (3)0.015 (2)0.008 (2)0.016 (2)
N330.034 (2)0.034 (2)0.035 (2)0.0127 (18)0.0024 (19)0.0115 (19)
N410.057 (3)0.029 (2)0.038 (3)0.005 (2)0.007 (2)0.003 (2)
N430.032 (2)0.037 (2)0.030 (2)0.0082 (18)0.0039 (18)0.0060 (19)
O20.091 (5)0.169 (8)0.064 (4)0.052 (5)0.002 (3)0.060 (5)
C10.089 (7)0.135 (9)0.053 (5)0.052 (7)0.004 (5)0.029 (6)
C20.083 (6)0.108 (8)0.074 (6)0.020 (6)0.011 (5)0.039 (6)
Geometric parameters (Å, º) top
Cu1—O11.905 (3)C28—C291.401 (8)
Cu1—N131.955 (4)C29—N231.396 (8)
Cu1—Cl42.3538 (15)C32—N311.327 (8)
Cu1—Cl52.4068 (15)C32—N331.302 (7)
Cu1—Cl12.5095 (14)C32—H320.93
Cu2—O11.923 (3)C34—C351.370 (10)
Cu2—N231.957 (4)C34—C391.379 (8)
Cu2—Cl12.3958 (15)C34—H340.93
Cu2—Cl62.4435 (16)C35—C361.425 (11)
Cu2—Cl22.4571 (15)C35—H350.93
Cu3—O11.908 (3)C36—C371.351 (11)
Cu3—N331.947 (4)C36—H360.93
Cu3—Cl52.3833 (15)C37—C381.390 (8)
Cu3—Cl32.4331 (15)C37—H370.93
Cu3—Cl22.4436 (15)C38—C391.394 (8)
Cu4—O11.916 (3)C38—N311.383 (8)
Cu4—N431.948 (4)C39—N331.402 (7)
Cu4—Cl32.3629 (15)C42—N411.327 (7)
Cu4—Cl62.4231 (14)C42—N431.333 (7)
Cu4—Cl42.4596 (15)C42—H420.93
C12—N131.322 (7)C44—C451.375 (9)
C12—N111.336 (8)C44—C491.390 (8)
C12—H120.93C44—H440.93
C14—C191.379 (9)C45—C461.398 (11)
C14—C151.385 (10)C45—H450.93
C14—H140.93C46—C471.395 (11)
C15—C161.420 (11)C46—H460.93
C15—H150.93C47—C481.386 (9)
C16—C171.357 (11)C47—H470.93
C16—H160.93C48—N411.378 (8)
C17—C181.375 (8)C48—C491.407 (8)
C17—H170.93C49—N431.411 (7)
C18—N111.395 (8)N11—H110.86
C18—C191.408 (8)N21—H210.86
C19—N131.411 (7)N31—H310.86
C22—N231.308 (8)N41—H410.86
C22—N211.354 (8)O2—C11.415 (10)
C22—H220.93O2—H20.869
C24—C251.373 (10)C1—C21.501 (14)
C24—C291.383 (9)C1—H1A0.97
C24—H240.93C1—H1B0.97
C25—C261.404 (11)C2—H2A0.96
C25—H250.93C2—H2B0.96
C26—C271.366 (12)C2—H2C0.96
C26—H260.93O3a—C31.462 (17)
C27—C281.389 (9)O3b—C31.37 (2)
C27—H270.93C3—C41.41 (2)
C28—N211.377 (9)
O1—Cu1—N13176.53 (17)C27—C28—N21131.6 (6)
O1—Cu1—Cl486.03 (11)C27—C28—C29122.6 (6)
N13—Cu1—Cl493.65 (15)N21—C28—C29105.9 (5)
O1—Cu1—Cl584.07 (11)C24—C29—C28120.0 (6)
N13—Cu1—Cl598.50 (15)C24—C29—N23132.1 (5)
Cl4—Cu1—Cl5136.07 (6)C28—C29—N23107.9 (5)
O1—Cu1—Cl183.11 (10)N31—C32—N33113.4 (5)
N13—Cu1—Cl194.07 (14)N31—C32—H32123.3
Cl4—Cu1—Cl1119.75 (6)N33—C32—H32123.3
Cl5—Cu1—Cl1101.35 (6)C35—C34—C39117.8 (6)
O1—Cu2—N23179.00 (19)C35—C34—H34121.1
O1—Cu2—Cl185.91 (11)C39—C34—H34121.1
N23—Cu2—Cl193.93 (15)C34—C35—C36120.9 (6)
O1—Cu2—Cl684.86 (11)C34—C35—H35119.5
N23—Cu2—Cl696.05 (15)C36—C35—H35119.5
Cl1—Cu2—Cl6122.20 (6)C37—C36—C35121.8 (6)
O1—Cu2—Cl284.07 (11)C37—C36—H36119.1
N23—Cu2—Cl295.20 (15)C35—C36—H36119.1
Cl1—Cu2—Cl2122.30 (6)C36—C37—C38116.4 (6)
Cl6—Cu2—Cl2113.21 (6)C36—C37—H37121.8
O1—Cu3—N33179.15 (19)C38—C37—H37121.8
O1—Cu3—Cl584.67 (11)C39—C38—C37122.8 (6)
N33—Cu3—Cl594.76 (14)C39—C38—N31105.2 (5)
O1—Cu3—Cl383.77 (11)C37—C38—N31131.9 (6)
N33—Cu3—Cl397.08 (14)C34—C39—N33131.5 (5)
Cl5—Cu3—Cl3124.22 (6)C34—C39—C38120.2 (5)
O1—Cu3—Cl284.75 (11)N33—C39—C38108.3 (5)
N33—Cu3—Cl295.05 (14)N41—C42—N43112.1 (5)
Cl5—Cu3—Cl2123.98 (6)N41—C42—H42123.9
Cl3—Cu3—Cl2108.95 (6)N43—C42—H42123.9
O1—Cu4—N43179.06 (17)C45—C44—C49117.3 (6)
O1—Cu4—Cl385.55 (11)C45—C44—H44121.4
N43—Cu4—Cl393.77 (14)C49—C44—H44121.4
O1—Cu4—Cl685.58 (10)C44—C45—C46121.3 (7)
N43—Cu4—Cl694.37 (14)C44—C45—H45119.3
Cl3—Cu4—Cl6129.53 (6)C46—C45—H45119.3
O1—Cu4—Cl482.86 (11)C47—C46—C45122.5 (7)
N43—Cu4—Cl498.05 (14)C47—C46—H46118.8
Cl3—Cu4—Cl4123.70 (6)C45—C46—H46118.8
Cl6—Cu4—Cl4104.21 (6)C46—C47—C48115.7 (6)
Cu2—Cl1—Cu179.56 (4)C46—C47—H47122.2
Cu3—Cl2—Cu279.42 (4)C48—C47—H47122.2
Cu4—Cl3—Cu381.17 (5)N41—C48—C49105.7 (5)
Cu1—Cl4—Cu480.74 (5)N41—C48—C47132.1 (6)
Cu3—Cl5—Cu180.97 (5)C49—C48—C47122.1 (6)
Cu4—Cl6—Cu279.91 (4)C44—C49—C48121.1 (5)
Cu1—O1—Cu3109.28 (16)C44—C49—N43131.3 (5)
Cu1—O1—Cu4109.40 (17)C48—C49—N43107.6 (5)
Cu3—O1—Cu4109.38 (16)C12—N11—C18108.8 (5)
Cu1—O1—Cu2110.18 (16)C12—N11—H11125.6
Cu3—O1—Cu2109.62 (17)C18—N11—H11125.6
Cu4—O1—Cu2108.97 (16)C12—N13—C19106.2 (5)
N13—C12—N11112.0 (5)C12—N13—Cu1120.9 (4)
N13—C12—H12124.0C19—N13—Cu1132.9 (4)
N11—C12—H12124.0C22—N21—C28107.6 (5)
C19—C14—C15117.6 (7)C22—N21—H21126.2
C19—C14—H14121.2C28—N21—H21126.2
C15—C14—H14121.2C22—N23—C29106.6 (5)
C14—C15—C16121.0 (7)C22—N23—Cu2127.1 (4)
C14—C15—H15119.5C29—N23—Cu2126.1 (4)
C16—C15—H15119.5C32—N31—C38107.6 (5)
C17—C16—C15121.0 (6)C32—N31—H31126.2
C17—C16—H16119.5C38—N31—H31126.2
C15—C16—H16119.5C32—N33—C39105.4 (5)
C18—C17—C16118.0 (6)C32—N33—Cu3127.6 (4)
C18—C17—H17121.0C39—N33—Cu3127.0 (4)
C16—C17—H17121.0C42—N41—C48108.8 (5)
C17—C18—N11133.4 (6)C42—N41—H41125.6
C17—C18—C19121.9 (6)C48—N41—H41125.6
N11—C18—C19104.7 (5)C42—N43—C49105.8 (4)
C14—C19—N13131.4 (5)C42—N43—Cu4125.6 (4)
C14—C19—C18120.5 (6)C49—N43—Cu4128.5 (4)
N13—C19—C18108.2 (5)C1—O2—H2109.4
N23—C22—N21112.0 (6)O2—C1—C2109.6 (9)
N23—C22—H22124.0O2—C1—H1A109.8
N21—C22—H22124.0C2—C1—H1A109.8
C25—C24—C29117.7 (6)O2—C1—H1B109.8
C25—C24—H24121.2C2—C1—H1B109.8
C29—C24—H24121.2H1A—C1—H1B108.2
C24—C25—C26121.7 (7)C1—C2—H2A109.5
C24—C25—H25119.1C1—C2—H2B109.5
C26—C25—H25119.1H2A—C2—H2B109.5
C27—C26—C25121.5 (7)C1—C2—H2C109.5
C27—C26—H26119.2H2A—C2—H2C109.5
C25—C26—H26119.2H2B—C2—H2C109.5
C26—C27—C28116.5 (6)O3b—C3—C4110.3 (16)
C26—C27—H27121.7O3a—C3—C4107.1 (13)
C28—C27—H27121.7
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O2—H2···O3a0.872.032.845 (16)156
O2—H2···O3b0.871.882.67 (2)147
N11—H11···Cl6i0.862.703.445 (6)146
N21—H21···O20.861.962.761 (10)155
N31—H31···Cl1ii0.862.593.372 (5)152
N41—H41···Cl2iii0.862.693.408 (5)141
Symmetry codes: (i) x+2, y+1, z+1; (ii) x+1, y+1, z+2; (iii) x+1, y+2, z+1.
 

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