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In the title compound, [Cu3(C10H13N2O2)2Cl(ClO4)3(H2O)3]·2H2O, the Cu atoms exhibit octa­hedral, square-pyramidal and square-planar coordination environments, and they are linked by carboxyl­ate groups to form a trinuclear structure. The five water mol­ecules participate in intra- and inter­molecular hydrogen bonding.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S160053680600701X/sg2007sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S160053680600701X/sg2007Isup2.hkl
Contains datablock I

CCDC reference: 605165

Key indicators

  • Single-crystal X-ray study
  • T = 233 K
  • Mean [sigma](C-C) = 0.005 Å
  • Disorder in main residue
  • R factor = 0.040
  • wR factor = 0.103
  • Data-to-parameter ratio = 17.8

checkCIF/PLATON results

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Alert level A PLAT093_ALERT_1_A No su's on H-atoms, but refinement reported as . mixed PLAT220_ALERT_2_A Large Non-Solvent O Ueq(max)/Ueq(min) ... 5.39 Ratio
Author Response: maybe due to the librational and rotational behavior of the perpheral perchlorate molecules. In fact, O14 atom in a perchlorate molecule is disordered over two positions with site-occupation factors 0.36 and 0.64, respectively.

Alert level B PLAT222_ALERT_3_B Large Non-Solvent H Ueq(max)/Ueq(min) ... 5.00 Ratio PLAT241_ALERT_2_B Check High Ueq as Compared to Neighbors for O13 PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for Cl4
Alert level C PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 3.37 PLAT223_ALERT_4_C Large Solvent/Anion H Ueq(max)/Ueq(min) ... 3.33 Ratio PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for O8 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for O11 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for Cl2 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for Cl3 PLAT301_ALERT_3_C Main Residue Disorder ......................... 2.00 Perc. PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 17
2 ALERT level A = In general: serious problem 3 ALERT level B = Potentially serious problem 9 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 8 ALERT type 2 Indicator that the structure model may be wrong or deficient 2 ALERT type 3 Indicator that the structure quality may be low 2 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: SMART (Bruker, 1999); cell refinement: SMART; data reduction: SAINT-Plus (Bruker, 1999); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 for Windows (Farrugia, 1997); software used to prepare material for publication: SHELXL97.

triaquachlorotriperchloratobis[µ2-3- (2-pyridylmethylamino)butyrato]tricopper(II) dihydrate top
Crystal data top
[Cu3(C10H13N2O2)2Cl(ClO4)3(H2O)3]·2H2OZ = 2
Mr = 1000.95F(000) = 1014
Triclinic, P1Dx = 1.895 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 9.2569 (7) ÅCell parameters from 6978 reflections
b = 12.6338 (9) Åθ = 2.2–27.9°
c = 15.3446 (11) ŵ = 2.20 mm1
α = 82.383 (1)°T = 233 K
β = 82.779 (1)°Rod, blue
γ = 82.824 (1)°0.36 × 0.15 × 0.09 mm
V = 1753.9 (2) Å3
Data collection top
Bruker SMART 1000 CCD area-detector
diffractometer
8694 independent reflections
Radiation source: fine-focus sealed tube6333 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.031
φ and ω scansθmax = 28.3°, θmin = 1.4°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
h = 1212
Tmin = 0.504, Tmax = 0.825k = 1616
23452 measured reflectionsl = 2020
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)] = 0.040Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.103H atoms treated by a mixture of independent and constrained refinement
S = 1.02 w = 1/[σ2(Fo2) + (0.0429P)2 + 2.5286P]
where P = (Fo2 + 2Fc2)/3
8694 reflections(Δ/σ)max = 0.001
488 parametersΔρmax = 1.87 e Å3
0 restraintsΔρmin = 0.55 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)
Cu10.01298 (4)0.25583 (3)0.30367 (2)0.02148 (10)
Cu20.28690 (5)0.50620 (3)0.13620 (3)0.02696 (11)
Cu30.41825 (4)0.67191 (3)0.26064 (3)0.02440 (10)
Cl10.27862 (11)0.53820 (8)0.31867 (6)0.0384 (2)
Cl20.37478 (9)0.12005 (7)0.24899 (5)0.03195 (19)
Cl30.23333 (10)0.49732 (7)0.31085 (6)0.0338 (2)
Cl40.07536 (11)0.86811 (8)0.21656 (7)0.0446 (2)
O10.1168 (2)0.34406 (18)0.20973 (14)0.0247 (5)
O20.2097 (3)0.40104 (19)0.07644 (15)0.0288 (5)
O30.3864 (3)0.63512 (19)0.14574 (15)0.0291 (5)
O40.4077 (3)0.6307 (2)0.00336 (16)0.0397 (6)
O50.4656 (3)0.0235 (2)0.2764 (2)0.0482 (7)
O60.3726 (4)0.1346 (3)0.15626 (19)0.0658 (10)
O70.4325 (3)0.2125 (3)0.2735 (2)0.0537 (8)
O80.2301 (3)0.1156 (2)0.29352 (19)0.0447 (7)
O90.2907 (4)0.5127 (3)0.3993 (2)0.0609 (9)
O100.0971 (3)0.5411 (3)0.2912 (2)0.0587 (8)
O110.2125 (3)0.3854 (2)0.2997 (2)0.0481 (7)
O120.3342 (3)0.5502 (2)0.24989 (19)0.0453 (7)
O130.2030 (4)0.8240 (3)0.2558 (3)0.0762 (12)
O140.005 (3)0.774 (2)0.2154 (13)0.079 (7)0.36
O14'0.0127 (16)0.7968 (12)0.1721 (6)0.069 (3)0.64
O150.1210 (7)0.9443 (5)0.1427 (4)0.133 (2)
O160.0238 (4)0.9254 (3)0.2757 (3)0.0683 (10)
N10.0976 (3)0.1651 (2)0.39768 (18)0.0246 (6)
N20.0742 (3)0.1762 (2)0.22308 (17)0.0219 (5)
HN20.01430.11300.21810.026*
N30.5349 (3)0.7939 (2)0.20661 (19)0.0300 (6)
HN30.46990.85470.21170.036*
N40.4762 (3)0.7073 (2)0.37173 (18)0.0253 (6)
C10.0831 (4)0.1465 (3)0.4845 (2)0.0306 (8)
H10.00890.17680.50600.037*
C20.1720 (5)0.0853 (3)0.5432 (2)0.0384 (9)
H20.15910.07380.60360.046*
C30.2817 (4)0.0405 (3)0.5115 (3)0.0388 (9)
H30.34430.00200.55020.047*
C40.2975 (4)0.0591 (3)0.4227 (3)0.0349 (8)
H40.37150.02970.40010.042*
C50.2034 (3)0.1217 (3)0.3666 (2)0.0244 (7)
C60.2156 (4)0.1467 (3)0.2698 (2)0.0266 (7)
H6A0.24240.08390.24690.032*
H6B0.29240.20630.25950.032*
C70.0862 (4)0.2297 (3)0.1312 (2)0.0268 (7)
H70.15160.29760.13480.032*
C80.1514 (5)0.1611 (3)0.0749 (2)0.0405 (9)
H8A0.24710.14460.10300.061*
H8B0.08750.09480.06920.061*
H8C0.16090.20020.01680.061*
C90.0635 (4)0.2573 (3)0.0877 (2)0.0291 (7)
H9A0.13070.19090.08870.035*
H9B0.05470.28460.02560.035*
C100.1312 (3)0.3379 (2)0.1283 (2)0.0222 (6)
C110.4256 (4)0.6776 (3)0.0656 (2)0.0309 (8)
C120.4780 (5)0.7874 (4)0.0546 (3)0.0460 (10)
H12A0.51780.80390.00730.055*
H12B0.39300.84010.06620.055*
C130.5914 (5)0.8023 (3)0.1118 (2)0.0395 (9)
H130.67040.74250.10490.047*
C140.6606 (5)0.9063 (3)0.0802 (3)0.0424 (10)
H14A0.73550.91280.11740.064*
H14B0.58570.96700.08360.064*
H14C0.70430.90490.01940.064*
C150.6440 (4)0.8024 (3)0.2651 (2)0.0334 (8)
H15A0.66550.87710.26000.040*
H15B0.73480.75800.24740.040*
C160.5898 (4)0.7661 (3)0.3588 (2)0.0275 (7)
C170.6580 (4)0.7878 (3)0.4288 (3)0.0365 (9)
H170.73810.82860.41860.044*
C180.6069 (5)0.7487 (3)0.5135 (3)0.0434 (10)
H180.65180.76260.56170.052*
C190.4907 (5)0.6897 (3)0.5272 (3)0.0411 (9)
H190.45430.66310.58480.049*
C200.4269 (4)0.6693 (3)0.4545 (2)0.0342 (8)
H200.34750.62800.46360.041*
OW10.0964 (3)0.3344 (2)0.38428 (16)0.0325 (6)
HW1A0.06900.34200.43720.055 (14)*
HW1B0.15190.38170.36490.085 (19)*
OW20.4638 (3)0.4089 (2)0.15559 (16)0.0330 (6)
HW2A0.51190.38240.11340.043 (12)*
HW2B0.44480.34750.20050.13 (3)*
OW30.1073 (3)0.5997 (2)0.12169 (17)0.0351 (6)
HW3A0.09580.65940.14540.071 (17)*
HW3B0.02670.56460.12320.075 (17)*
OW40.1294 (3)0.5147 (3)0.09029 (19)0.0514 (8)
HW4A0.19280.51320.14320.055 (14)*
HW4B0.16580.53570.03310.14 (3)*
OW50.0121 (4)0.3673 (3)0.5520 (2)0.0634 (9)
HW5A0.08060.39900.56650.069 (17)*
HW5B0.07330.41560.55670.23 (5)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cu10.0228 (2)0.0224 (2)0.02024 (19)0.00696 (15)0.00332 (15)0.00104 (15)
Cu20.0277 (2)0.0269 (2)0.0279 (2)0.00982 (17)0.00084 (16)0.00493 (17)
Cu30.0260 (2)0.0264 (2)0.0221 (2)0.01029 (16)0.00086 (15)0.00269 (15)
Cl10.0457 (5)0.0399 (5)0.0319 (5)0.0242 (4)0.0033 (4)0.0019 (4)
Cl20.0230 (4)0.0416 (5)0.0273 (4)0.0026 (3)0.0017 (3)0.0035 (4)
Cl30.0333 (5)0.0258 (4)0.0410 (5)0.0013 (3)0.0033 (4)0.0046 (4)
Cl40.0353 (5)0.0421 (5)0.0602 (6)0.0057 (4)0.0119 (4)0.0227 (5)
O10.0278 (12)0.0261 (12)0.0215 (11)0.0100 (10)0.0029 (9)0.0013 (9)
O20.0353 (13)0.0296 (13)0.0228 (12)0.0136 (10)0.0011 (10)0.0004 (10)
O30.0364 (13)0.0299 (13)0.0240 (12)0.0155 (11)0.0030 (10)0.0032 (10)
O40.0473 (16)0.0497 (16)0.0250 (13)0.0175 (13)0.0025 (11)0.0097 (12)
O50.0344 (15)0.0472 (17)0.0564 (18)0.0165 (13)0.0082 (13)0.0007 (14)
O60.069 (2)0.096 (3)0.0287 (16)0.001 (2)0.0077 (15)0.0014 (16)
O70.0440 (17)0.0532 (19)0.065 (2)0.0082 (14)0.0128 (15)0.0007 (16)
O80.0260 (13)0.0406 (16)0.0581 (18)0.0032 (12)0.0066 (12)0.0110 (13)
O90.085 (2)0.054 (2)0.0380 (17)0.0081 (18)0.0027 (16)0.0069 (14)
O100.0516 (19)0.062 (2)0.068 (2)0.0243 (16)0.0123 (16)0.0036 (17)
O110.0443 (16)0.0267 (14)0.072 (2)0.0053 (12)0.0042 (14)0.0137 (14)
O120.0467 (17)0.0444 (16)0.0437 (16)0.0098 (13)0.0127 (13)0.0078 (13)
O130.048 (2)0.087 (3)0.095 (3)0.0313 (19)0.0294 (19)0.036 (2)
O140.037 (6)0.070 (13)0.142 (19)0.011 (7)0.007 (13)0.070 (14)
O14'0.059 (6)0.067 (6)0.092 (7)0.000 (4)0.026 (6)0.043 (6)
O150.165 (5)0.127 (5)0.095 (4)0.023 (4)0.002 (4)0.025 (3)
O160.0444 (18)0.067 (2)0.097 (3)0.0159 (16)0.0073 (18)0.044 (2)
N10.0263 (14)0.0227 (14)0.0242 (14)0.0040 (11)0.0012 (11)0.0004 (11)
N20.0200 (13)0.0207 (13)0.0253 (14)0.0034 (10)0.0041 (10)0.0009 (10)
N30.0301 (15)0.0330 (16)0.0278 (15)0.0124 (13)0.0032 (12)0.0011 (12)
N40.0242 (14)0.0249 (14)0.0268 (14)0.0001 (11)0.0028 (11)0.0049 (11)
C10.038 (2)0.0267 (18)0.0275 (18)0.0063 (15)0.0061 (15)0.0002 (14)
C20.051 (2)0.037 (2)0.0238 (18)0.0038 (18)0.0015 (16)0.0012 (15)
C30.042 (2)0.037 (2)0.035 (2)0.0115 (17)0.0058 (17)0.0045 (16)
C40.0289 (19)0.034 (2)0.041 (2)0.0088 (15)0.0000 (15)0.0011 (16)
C50.0209 (16)0.0202 (16)0.0308 (17)0.0016 (12)0.0002 (13)0.0020 (13)
C60.0218 (16)0.0269 (17)0.0319 (18)0.0074 (13)0.0024 (13)0.0022 (14)
C70.0305 (18)0.0264 (17)0.0252 (16)0.0097 (14)0.0085 (13)0.0019 (13)
C80.051 (2)0.045 (2)0.032 (2)0.0250 (19)0.0139 (17)0.0002 (17)
C90.0369 (19)0.0309 (18)0.0220 (16)0.0137 (15)0.0030 (14)0.0039 (14)
C100.0219 (15)0.0195 (15)0.0248 (16)0.0020 (12)0.0037 (12)0.0010 (12)
C110.0297 (18)0.039 (2)0.0256 (17)0.0112 (15)0.0005 (14)0.0046 (15)
C120.056 (3)0.051 (3)0.033 (2)0.028 (2)0.0023 (18)0.0039 (18)
C130.051 (2)0.038 (2)0.0306 (19)0.0202 (18)0.0040 (17)0.0018 (16)
C140.054 (3)0.035 (2)0.040 (2)0.0235 (19)0.0048 (18)0.0003 (17)
C150.0323 (19)0.0313 (19)0.039 (2)0.0133 (15)0.0043 (15)0.0040 (15)
C160.0260 (17)0.0218 (16)0.0354 (19)0.0011 (13)0.0061 (14)0.0069 (14)
C170.036 (2)0.032 (2)0.047 (2)0.0020 (16)0.0160 (17)0.0129 (17)
C180.046 (2)0.051 (2)0.037 (2)0.003 (2)0.0176 (18)0.0138 (19)
C190.051 (2)0.046 (2)0.0279 (19)0.0005 (19)0.0076 (17)0.0080 (17)
C200.0326 (19)0.040 (2)0.0293 (19)0.0053 (16)0.0030 (15)0.0029 (16)
OW10.0382 (14)0.0392 (14)0.0239 (13)0.0193 (12)0.0024 (10)0.0049 (10)
OW20.0314 (13)0.0397 (15)0.0284 (13)0.0027 (11)0.0012 (10)0.0087 (11)
OW30.0323 (14)0.0291 (13)0.0448 (15)0.0048 (11)0.0035 (11)0.0075 (11)
OW40.0509 (18)0.070 (2)0.0358 (16)0.0132 (16)0.0133 (14)0.0005 (14)
OW50.062 (2)0.085 (3)0.050 (2)0.017 (2)0.0038 (16)0.0364 (18)
Geometric parameters (Å, º) top
Cu1—O11.933 (2)C2—C31.389 (6)
Cu1—OW11.967 (2)C2—H20.9400
Cu1—N11.981 (3)C3—C41.375 (5)
Cu1—N21.994 (3)C3—H30.9400
Cu1—O82.511 (3)C4—C51.389 (5)
Cu1—O112.488 (3)C4—H40.9400
Cu2—OW31.935 (3)C5—C61.493 (5)
Cu2—OW21.951 (3)C6—H6A0.9800
Cu2—O21.960 (2)C6—H6B0.9800
Cu2—O31.998 (2)C7—C91.521 (5)
Cu3—O31.948 (2)C7—C81.523 (5)
Cu3—N41.971 (3)C7—H70.9900
Cu3—N32.020 (3)C8—H8A0.9700
Cu3—Cl12.2747 (9)C8—H8B0.9700
Cu3—O132.591 (3)C8—H8C0.9700
Cu1—Cu24.6097 (6)C9—C101.498 (4)
Cu2—Cu33.4332 (6)C9—H9A0.9800
Cu1—Cu36.7474 (6)C9—H9B0.9800
Cl2—O61.413 (3)C11—C121.508 (5)
Cl2—O81.429 (3)C12—C131.494 (6)
Cl2—O51.438 (3)C12—H12A0.9800
Cl2—O71.454 (3)C12—H12B0.9800
Cl3—O101.422 (3)C13—C141.528 (5)
Cl3—O91.422 (3)C13—H130.9900
Cl3—O111.432 (3)C14—H14A0.9700
Cl3—O121.446 (3)C14—H14B0.9700
Cl4—O161.410 (3)C14—H14C0.9700
Cl4—O131.412 (3)C15—C161.493 (5)
Cl4—O14'1.417 (14)C15—H15A0.9800
Cl4—O141.42 (2)C15—H15B0.9800
Cl4—O151.442 (5)C16—C171.386 (5)
O1—C101.252 (4)C17—C181.375 (6)
O2—C101.276 (4)C17—H170.9400
O3—C111.301 (4)C18—C191.363 (6)
O4—C111.227 (4)C18—H180.9400
O14—O14'0.69 (2)C19—C201.393 (5)
N1—C11.343 (4)C19—H190.9400
N1—C51.345 (4)C20—H200.9400
N2—C61.477 (4)OW1—HW1A0.834
N2—C71.491 (4)OW1—HW1B0.837
N2—HN20.9200OW2—HW2A0.823
N3—C151.455 (5)OW2—HW2B0.984
N3—C131.477 (5)OW3—HW3A0.869
N3—HN30.9200OW3—HW3B0.911
N4—C201.341 (4)OW4—HW4A0.940
N4—C161.343 (4)OW4—HW4B0.972
C1—C21.369 (5)OW5—HW5A0.858
C1—H10.9400OW5—HW5B0.938
O1—Cu1—OW185.55 (10)N2—C7—H7108.1
O1—Cu1—N1178.40 (10)C9—C7—H7108.1
OW1—Cu1—N195.86 (11)C8—C7—H7108.1
O1—Cu1—N295.08 (10)C7—C8—H8A109.5
OW1—Cu1—N2179.19 (11)C7—C8—H8B109.5
N1—Cu1—N283.51 (11)H8A—C8—H8B109.5
OW3—Cu2—OW2177.50 (11)C7—C8—H8C109.5
OW3—Cu2—O288.47 (11)H8A—C8—H8C109.5
OW2—Cu2—O291.36 (10)H8B—C8—H8C109.5
OW3—Cu2—O388.85 (10)C10—C9—C7116.2 (3)
OW2—Cu2—O392.28 (10)C10—C9—H9A108.2
O2—Cu2—O3156.69 (9)C7—C9—H9A108.2
O3—Cu3—N4173.02 (11)C10—C9—H9B108.2
O3—Cu3—N393.07 (11)C7—C9—H9B108.2
N4—Cu3—N382.90 (12)H9A—C9—H9B107.4
O3—Cu3—Cl185.76 (7)O1—C10—O2119.4 (3)
N4—Cu3—Cl198.48 (9)O1—C10—C9123.2 (3)
N3—Cu3—Cl1177.56 (9)O2—C10—C9117.4 (3)
O6—Cl2—O8110.9 (2)O4—C11—O3118.8 (3)
O6—Cl2—O5111.0 (2)O4—C11—C12123.6 (3)
O8—Cl2—O5109.44 (17)O3—C11—C12117.4 (3)
O6—Cl2—O7107.9 (2)C13—C12—C11116.5 (4)
O8—Cl2—O7107.90 (19)C13—C12—H12A108.2
O5—Cl2—O7109.66 (18)C11—C12—H12A108.2
O10—Cl3—O9108.7 (2)C13—C12—H12B108.2
O10—Cl3—O11109.72 (19)C11—C12—H12B108.2
O9—Cl3—O11110.82 (19)H12A—C12—H12B107.3
O10—Cl3—O12109.72 (19)N3—C13—C12112.4 (3)
O9—Cl3—O12110.24 (19)N3—C13—C14112.5 (3)
O11—Cl3—O12107.59 (18)C12—C13—C14111.2 (3)
O16—Cl4—O13111.0 (2)N3—C13—H13106.7
O16—Cl4—O14'115.2 (6)C12—C13—H13106.7
O13—Cl4—O14'115.3 (6)C14—C13—H13106.7
O16—Cl4—O14102.0 (9)C13—C14—H14A109.5
O13—Cl4—O14101.3 (10)C13—C14—H14B109.5
O16—Cl4—O15107.3 (3)H14A—C14—H14B109.5
O13—Cl4—O15106.6 (3)C13—C14—H14C109.5
O14'—Cl4—O15100.2 (5)H14A—C14—H14C109.5
O14—Cl4—O15128.1 (8)H14B—C14—H14C109.5
C10—O1—Cu1128.5 (2)N3—C15—C16110.5 (3)
C10—O2—Cu2113.8 (2)N3—C15—H15A109.5
C11—O3—Cu3131.7 (2)C16—C15—H15A109.5
C11—O3—Cu2107.3 (2)N3—C15—H15B109.5
Cu3—O3—Cu2120.91 (11)C16—C15—H15B109.5
C1—N1—C5118.9 (3)H15A—C15—H15B108.1
C1—N1—Cu1128.9 (2)N4—C16—C17121.6 (3)
C5—N1—Cu1112.1 (2)N4—C16—C15116.8 (3)
C6—N2—C7113.2 (2)C17—C16—C15121.6 (3)
C6—N2—Cu1106.6 (2)C18—C17—C16118.9 (4)
C7—N2—Cu1116.73 (19)C18—C17—H17120.5
C6—N2—HN2106.6C16—C17—H17120.5
C7—N2—HN2106.6C19—C18—C17119.8 (4)
Cu1—N2—HN2106.6C19—C18—H18120.1
C15—N3—C13114.1 (3)C17—C18—H18120.1
C15—N3—Cu3108.0 (2)C18—C19—C20119.0 (4)
C13—N3—Cu3119.9 (2)C18—C19—H19120.5
C15—N3—HN3104.4C20—C19—H19120.5
C13—N3—HN3104.4N4—C20—C19121.5 (4)
Cu3—N3—HN3104.4N4—C20—H20119.2
C20—N4—C16119.2 (3)C19—C20—H20119.2
C20—N4—Cu3127.3 (2)Cu1—OW1—HW1A129.5
C16—N4—Cu3113.0 (2)Cu1—OW1—HW1B121.2
N1—C1—C2122.8 (3)HW1A—OW1—HW1B107.1
N1—C1—H1118.6Cu2—OW2—HW2A119.3
C2—C1—H1118.6Cu2—OW2—HW2B112.37
C1—C2—C3118.6 (3)HW2A—OW2—HW2B105.2
C1—C2—H2120.7Cu2—OW3—HW3A117.5
C3—C2—H2120.7Cu2—OW3—HW3B114.3
C4—C3—C2119.1 (3)HW3A—OW3—HW3B117.4
C4—C3—H3120.5HW4A—OW4—HW4B121.5
C2—C3—H3120.5HW5A—OW5—HW5B106.3
C3—C4—C5119.5 (4)OW1—Cu1—O893.9 (1)
C3—C4—H4120.3O1—Cu1—O887.9 (1)
C5—C4—H4120.3N1—Cu1—O892.8 (1)
N1—C5—C4121.2 (3)N2—Cu1—O886.6 (1)
N1—C5—C6116.4 (3)OW1—Cu1—O1192.7 (1)
C4—C5—C6122.4 (3)O1—Cu1—O1191.7 (1)
N2—C6—C5109.7 (3)N1—Cu1—O1187.5 (1)
N2—C6—H6A109.7N2—Cu1—O1186.8 (1)
C5—C6—H6A109.7OW3—Cu2—OW2177.5 (1)
N2—C6—H6B109.7O2—Cu2—OW291.4 (1)
C5—C6—H6B109.7Cl1—Cu3—O1395.8 (1)
H6A—C6—H6B108.2O3—Cu3—O1391.5 (1)
N2—C7—C9110.0 (3)N3—Cu3—O1382.1 (1)
N2—C7—C8112.4 (3)N4—Cu3—O1393.6 (1)
C9—C7—C8110.2 (3)
OW1—Cu1—O1—C10173.4 (3)C7—N2—C6—C5164.8 (3)
OW3—Cu2—O2—C1086.9 (2)C4—C5—C6—N2158.2 (3)
OW2—Cu2—O2—C1090.6 (2)C6—N2—C7—C9179.9 (3)
O3—Cu2—O2—C10170.4 (2)Cu1—N2—C7—C8178.9 (2)
Cl1—Cu3—O3—C11176.6 (3)N2—C7—C9—C1064.5 (4)
N3—Cu3—O3—Cu2174.71 (15)C8—C7—C9—C10171.1 (3)
OW3—Cu2—O3—C1183.5 (2)Cu1—O1—C10—O2177.1 (2)
OW2—Cu2—O3—C1198.7 (2)Cu2—O2—C10—C9178.0 (2)
OW3—Cu2—O3—Cu399.62 (15)C7—C9—C10—O135.4 (5)
OW2—Cu2—O3—Cu378.15 (15)C7—C9—C10—O2146.2 (3)
O2—Cu2—O3—Cu3176.91 (19)Cu3—O3—C11—O4170.8 (3)
O16—Cl4—O14—O14'122 (3)Cu2—O3—C11—C12169.0 (3)
O15—Cl4—O14'—O14179 (3)O4—C11—C12—C13136.4 (4)
N2—Cu1—N1—C1164.9 (3)C15—N3—C13—C12176.9 (3)
OW1—Cu1—N1—C5161.7 (2)Cu3—N3—C13—C14173.1 (3)
O1—Cu1—N2—C6150.0 (2)C11—C12—C13—N365.9 (5)
N1—Cu1—N2—C7156.8 (2)C11—C12—C13—C14166.8 (3)
O3—Cu3—N3—C15148.0 (2)C13—N3—C15—C16165.8 (3)
N4—Cu3—N3—C13159.3 (3)Cu3—N4—C16—C17171.9 (3)
N3—Cu3—N4—C20170.5 (3)C20—N4—C16—C15177.5 (3)
Cl1—Cu3—N4—C16164.3 (2)N3—C15—C16—C17165.8 (3)
Cu1—N1—C1—C2177.0 (3)N4—C16—C17—C180.6 (5)
Cu1—N1—C5—C4177.2 (3)C15—C16—C17—C18177.4 (3)
C1—N1—C5—C6179.0 (3)Cu3—N4—C20—C19171.4 (3)
C3—C4—C5—C6179.0 (3)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
OW1—HW1A···OW50.831.832.665 (4)176
OW1—HW1B···Cl10.842.413.234 (3)170
OW2—HW2A···O4i0.821.872.657 (3)159
OW2—HW2B···O70.981.922.894 (4)169
OW3—HW3B···OW40.911.802.679 (4)162
OW3—HW3A···O140.871.962.79 (2)160
OW3—HW3A···O140.871.882.713 (15)159
OW4—HW4A···O120.942.032.950 (4)166
OW4—HW4B···O2ii0.971.832.791 (4)168
Symmetry codes: (i) x+1, y+1, z; (ii) x, y+1, z.
 

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