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In the title complex, [Cu(C16H16N4)2(H2O)](C7H5O3)2·2H2O, the CuII atom is in a slightly distorted square-pyramidal coordination geometry. In the crystal structure, inter­molecular O—H...O hydrogen bonds form centrosymmetric clusters.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806044874/lh2218sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806044874/lh2218Isup2.hkl
Contains datablock I

CCDC reference: 630048

Key indicators

  • Single-crystal X-ray study
  • T = 571 K
  • Mean [sigma](C-C)= 0.006 Å
  • R factor = 0.060
  • wR factor = 0.145
  • Data-to-parameter ratio = 15.1

checkCIF/PLATON results

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No errors found in this datablock

Computing details top

Data collection: SMART (Bruker, 2000); cell refinement: SAINT (Bruker, 2000); data reduction: SAINT; program(s) used to solve structure: SHELXTL (Bruker, 2000); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.

Aquabis[3-ethyl-4-(4-methylphenyl)-5-(2-pyridyl)-4H-1,2,4-triazole- κ2N,N']copper(II) disalicylate dihydrate top
Crystal data top
[Cu(C16H16N4)2(H2O)](C7H5O3)2·2H2OZ = 2
Mr = 920.46F(000) = 962
Triclinic, P1Dx = 1.374 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 10.076 (9) ÅCell parameters from 2959 reflections
b = 12.845 (11) Åθ = 2.3–22.7°
c = 18.337 (16) ŵ = 0.56 mm1
α = 106.716 (11)°T = 571 K
β = 100.195 (12)°Block, blue
γ = 92.669 (14)°0.28 × 0.24 × 0.22 mm
V = 2225 (3) Å3
Data collection top
Bruker SMART APEX CCD
diffractometer
8763 independent reflections
Radiation source: sealed tube7180 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.037
φ and ω scansθmax = 26.0°, θmin = 1.2°
Absorption correction: multi-scan
(SADABS; Bruker, 2000)
h = 1212
Tmin = 0.860, Tmax = 0.887k = 1515
20846 measured reflectionsl = 2222
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)] = 0.060Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.145H-atom parameters constrained
S = 1.01 w = 1/[σ2(Fo2) + (0.07P)2 + 1.99P]
where P = (Fo2 + 2Fc2)/3
8763 reflections(Δ/σ)max < 0.001
581 parametersΔρmax = 0.29 e Å3
0 restraintsΔρmin = 0.51 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
C10.8337 (4)0.5208 (3)0.8494 (2)0.0470 (9)
H10.77310.56570.87220.056*
C20.9218 (4)0.4709 (3)0.8938 (2)0.0487 (9)
H20.91750.48110.94560.058*
C31.0123 (4)0.4087 (4)0.8620 (2)0.0543 (10)
H31.07340.37870.89250.065*
C41.0151 (4)0.3885 (3)0.7827 (2)0.0445 (8)
H41.07620.34480.75930.053*
C50.9221 (3)0.4373 (2)0.74121 (18)0.0331 (7)
C60.9023 (3)0.4231 (2)0.65811 (18)0.0320 (6)
C70.9014 (4)0.3816 (3)0.5341 (2)0.0449 (8)
C80.9518 (4)0.3458 (3)0.4584 (2)0.0517 (10)
H8E0.92300.39250.42650.062*
H8F1.05000.35020.46850.062*
C90.8919 (4)0.2298 (3)0.4176 (2)0.0516 (9)
H9A0.80570.21830.43110.077*
H9B0.95190.18080.43320.077*
H9C0.87970.21630.36240.077*
C101.0561 (4)0.2815 (3)0.6064 (2)0.0413 (8)
C111.0072 (4)0.1743 (3)0.5945 (2)0.0442 (8)
H110.91460.15460.58630.053*
C121.0973 (4)0.0969 (3)0.5949 (2)0.0444 (8)
H121.06470.02480.58680.053*
C131.2369 (4)0.1250 (3)0.6074 (2)0.0448 (8)
C141.2828 (4)0.2348 (3)0.6218 (2)0.0441 (8)
H141.37540.25630.63290.053*
C151.1912 (4)0.3124 (3)0.6196 (2)0.0469 (9)
H151.22230.38470.62720.056*
C161.3375 (4)0.0436 (3)0.6092 (2)0.0485 (9)
H16A1.29260.02400.60920.073*
H16B1.40670.07100.65530.073*
H16C1.37810.03140.56420.073*
C170.6010 (4)0.6230 (3)0.55330 (19)0.0420 (8)
H170.63760.56120.52740.050*
C180.5298 (4)0.6815 (3)0.5111 (2)0.0463 (8)
H180.51880.66020.45720.056*
C190.4742 (4)0.7731 (3)0.5497 (2)0.0506 (9)
H190.42750.81480.52180.061*
C200.4882 (4)0.8027 (3)0.6299 (2)0.0437 (8)
H200.44900.86240.65670.052*
C210.5632 (3)0.7395 (2)0.66871 (17)0.0328 (7)
C220.5881 (4)0.7577 (2)0.75238 (17)0.0342 (7)
C230.6061 (4)0.8064 (3)0.87813 (19)0.0427 (8)
C240.5993 (4)0.8680 (3)0.9592 (2)0.0447 (8)
H24A0.59110.81750.98900.054*
H24B0.52020.90830.95930.054*
C250.7290 (5)0.9483 (4)0.9966 (2)0.0610 (11)
H25A0.80730.90900.99170.091*
H25B0.72910.98221.05060.091*
H25C0.73101.00340.97080.091*
C260.4598 (3)0.9162 (3)0.80950 (19)0.0359 (7)
C270.3258 (4)0.8886 (3)0.7832 (2)0.0413 (8)
H270.29010.81570.76560.050*
C280.2423 (4)0.9707 (3)0.7828 (2)0.0439 (8)
H280.14960.95260.76370.053*
C290.2947 (4)1.0800 (3)0.8106 (2)0.0500 (9)
C300.4287 (4)1.1052 (3)0.8349 (2)0.0437 (8)
H300.46471.17800.85110.052*
C310.5149 (4)1.0241 (3)0.8363 (2)0.0445 (8)
H310.60761.04210.85490.053*
C320.1998 (4)1.1701 (3)0.8122 (2)0.0509 (9)
H32A0.16491.18630.85930.076*
H32B0.12591.14570.76830.076*
H32C0.24901.23460.81020.076*
C330.6736 (4)0.2255 (4)0.7224 (3)0.0553 (10)
C340.7392 (4)0.1213 (3)0.7168 (2)0.0506 (9)
C350.7998 (4)0.0994 (4)0.7843 (3)0.0567 (10)
H35A0.80230.15010.83250.068*
C360.8569 (4)0.0019 (3)0.7798 (3)0.0542 (10)
H36A0.89740.01280.82500.065*
C370.8532 (4)0.0739 (3)0.7078 (3)0.0556 (10)
H37A0.89140.13920.70480.067*
C380.7926 (4)0.0520 (4)0.6403 (3)0.0572 (10)
H38A0.79010.10270.59210.069*
C390.7355 (4)0.0455 (3)0.6448 (3)0.0541 (10)
C400.2705 (4)0.5883 (3)0.7703 (2)0.0485 (9)
C410.2171 (4)0.6488 (3)0.8387 (2)0.0482 (9)
C420.2851 (4)0.6554 (3)0.9144 (2)0.0555 (10)
H420.36500.62270.92100.067*
C430.2347 (4)0.7096 (4)0.9787 (3)0.0559 (10)
H430.27920.71241.02820.067*
C440.1189 (4)0.7590 (3)0.9687 (2)0.0539 (10)
H440.08650.79661.01230.065*
C450.0472 (4)0.7552 (3)0.8952 (2)0.0547 (10)
H450.03320.78760.88970.066*
C460.1004 (5)0.7005 (3)0.8293 (2)0.0571 (10)
Cu10.71794 (4)0.57006 (3)0.70197 (2)0.02994 (12)
N10.8362 (3)0.5040 (2)0.77351 (15)0.0338 (6)
N20.8183 (3)0.4784 (2)0.62775 (15)0.0343 (6)
N30.8173 (3)0.4530 (3)0.54870 (16)0.0448 (7)
N40.9612 (3)0.3596 (2)0.60168 (16)0.0398 (6)
N50.6200 (3)0.6524 (2)0.63201 (14)0.0330 (6)
N60.6671 (3)0.6933 (2)0.78084 (15)0.0377 (6)
N70.6776 (3)0.7230 (2)0.85998 (15)0.0418 (7)
N80.5495 (3)0.8320 (2)0.81188 (15)0.0364 (6)
O10.5402 (2)0.4538 (2)0.68227 (14)0.0429 (6)
H1C0.51210.46210.72440.052*
H1A0.56070.39140.66640.052*
O20.6365 (3)0.2491 (2)0.66578 (18)0.0620 (8)
O30.6659 (3)0.2816 (2)0.79184 (17)0.0551 (7)
O40.6786 (3)0.0826 (2)0.58904 (14)0.0470 (6)
H4A0.67240.14830.60540.056*
O50.3751 (3)0.5399 (2)0.77801 (16)0.0525 (6)
O60.2068 (3)0.5887 (2)0.70264 (15)0.0516 (6)
O70.0338 (3)0.6981 (2)0.75855 (16)0.0507 (6)
H70.06950.65910.72530.061*
O80.5168 (3)0.4298 (2)0.87421 (13)0.0483 (6)
H8A0.45510.45580.84880.058*
H8B0.50500.36040.85770.058*
O90.3455 (3)0.3907 (2)0.98223 (17)0.0574 (7)
H9F0.39410.40180.95120.069*
H9E0.34210.45071.01660.069*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
C10.061 (2)0.055 (2)0.0317 (17)0.0134 (18)0.0147 (16)0.0197 (16)
C20.048 (2)0.065 (2)0.0324 (17)0.0125 (18)0.0002 (15)0.0175 (17)
C30.046 (2)0.064 (3)0.047 (2)0.0108 (19)0.0017 (17)0.0130 (19)
C40.0381 (19)0.045 (2)0.049 (2)0.0104 (15)0.0003 (16)0.0174 (16)
C50.0344 (17)0.0297 (15)0.0320 (16)0.0040 (13)0.0032 (13)0.0063 (12)
C60.0347 (17)0.0262 (14)0.0323 (16)0.0017 (12)0.0075 (13)0.0043 (12)
C70.0398 (19)0.062 (2)0.0363 (18)0.0125 (17)0.0060 (15)0.0195 (16)
C80.055 (2)0.050 (2)0.047 (2)0.0242 (19)0.0108 (18)0.0058 (17)
C90.047 (2)0.055 (2)0.052 (2)0.0004 (18)0.0064 (17)0.0164 (18)
C100.050 (2)0.0350 (17)0.0393 (18)0.0175 (15)0.0115 (15)0.0082 (14)
C110.045 (2)0.0369 (18)0.048 (2)0.0046 (15)0.0104 (16)0.0085 (15)
C120.044 (2)0.0331 (17)0.060 (2)0.0039 (15)0.0109 (17)0.0184 (16)
C130.051 (2)0.0425 (19)0.0426 (19)0.0135 (16)0.0153 (16)0.0114 (15)
C140.045 (2)0.0424 (19)0.0426 (19)0.0081 (16)0.0051 (16)0.0106 (15)
C150.050 (2)0.0349 (18)0.052 (2)0.0089 (16)0.0048 (17)0.0094 (16)
C160.050 (2)0.050 (2)0.048 (2)0.0122 (17)0.0198 (17)0.0123 (17)
C170.047 (2)0.048 (2)0.0301 (16)0.0080 (16)0.0055 (14)0.0102 (14)
C180.052 (2)0.053 (2)0.0351 (18)0.0136 (17)0.0110 (16)0.0138 (16)
C190.045 (2)0.056 (2)0.050 (2)0.0142 (18)0.0171 (17)0.0096 (18)
C200.044 (2)0.047 (2)0.0426 (19)0.0139 (16)0.0099 (16)0.0157 (16)
C210.0470 (19)0.0232 (14)0.0271 (15)0.0052 (13)0.0070 (13)0.0057 (12)
C220.050 (2)0.0240 (14)0.0276 (15)0.0127 (13)0.0087 (14)0.0041 (12)
C230.055 (2)0.0435 (19)0.0264 (16)0.0130 (16)0.0085 (15)0.0038 (14)
C240.042 (2)0.044 (2)0.0425 (19)0.0082 (16)0.0155 (16)0.0009 (15)
C250.061 (3)0.060 (3)0.043 (2)0.015 (2)0.0086 (19)0.0113 (18)
C260.0429 (19)0.0281 (15)0.0350 (16)0.0090 (13)0.0087 (14)0.0056 (13)
C270.043 (2)0.0444 (19)0.0415 (18)0.0072 (15)0.0150 (15)0.0160 (15)
C280.042 (2)0.047 (2)0.0436 (19)0.0138 (16)0.0180 (16)0.0078 (16)
C290.060 (3)0.044 (2)0.049 (2)0.0139 (18)0.0210 (18)0.0110 (17)
C300.048 (2)0.0314 (17)0.053 (2)0.0113 (15)0.0181 (17)0.0087 (15)
C310.057 (2)0.0236 (15)0.052 (2)0.0076 (15)0.0154 (17)0.0077 (14)
C320.058 (2)0.0376 (19)0.056 (2)0.0167 (17)0.0129 (19)0.0089 (17)
C330.049 (2)0.057 (2)0.055 (2)0.0131 (19)0.0072 (19)0.015 (2)
C340.046 (2)0.051 (2)0.053 (2)0.0050 (17)0.0113 (18)0.0150 (18)
C350.043 (2)0.064 (3)0.059 (2)0.0007 (19)0.0065 (18)0.016 (2)
C360.047 (2)0.059 (2)0.058 (2)0.0125 (19)0.0159 (19)0.016 (2)
C370.057 (2)0.046 (2)0.064 (3)0.0108 (18)0.022 (2)0.0103 (19)
C380.053 (2)0.058 (2)0.053 (2)0.0050 (19)0.0194 (19)0.0011 (19)
C390.047 (2)0.055 (2)0.064 (3)0.0023 (18)0.0146 (19)0.023 (2)
C400.057 (2)0.042 (2)0.051 (2)0.0002 (17)0.0136 (18)0.0194 (17)
C410.060 (2)0.0376 (19)0.047 (2)0.0034 (17)0.0109 (18)0.0148 (16)
C420.052 (2)0.058 (2)0.045 (2)0.0063 (19)0.0076 (18)0.0006 (18)
C430.049 (2)0.062 (3)0.056 (2)0.0109 (19)0.0133 (19)0.013 (2)
C440.045 (2)0.050 (2)0.050 (2)0.0029 (17)0.0131 (18)0.0120 (17)
C450.046 (2)0.047 (2)0.065 (3)0.0020 (17)0.0152 (19)0.0033 (19)
C460.058 (3)0.049 (2)0.053 (2)0.0089 (19)0.0021 (19)0.0053 (18)
Cu10.0423 (2)0.02591 (19)0.02282 (18)0.01471 (15)0.00702 (15)0.00713 (14)
N10.0375 (15)0.0331 (14)0.0331 (13)0.0130 (11)0.0077 (11)0.0115 (11)
N20.0400 (15)0.0336 (14)0.0278 (13)0.0098 (12)0.0095 (11)0.0045 (11)
N30.0429 (17)0.0593 (19)0.0305 (14)0.0108 (14)0.0109 (12)0.0078 (13)
N40.0416 (16)0.0431 (16)0.0367 (15)0.0131 (13)0.0153 (12)0.0091 (12)
N50.0427 (15)0.0289 (13)0.0262 (12)0.0133 (11)0.0061 (11)0.0057 (10)
N60.0532 (18)0.0322 (14)0.0292 (13)0.0140 (12)0.0116 (12)0.0080 (11)
N70.0485 (17)0.0485 (17)0.0244 (13)0.0118 (14)0.0087 (12)0.0030 (12)
N80.0458 (16)0.0330 (14)0.0343 (14)0.0100 (12)0.0175 (12)0.0093 (11)
O10.0422 (14)0.0432 (13)0.0389 (13)0.0019 (11)0.0103 (10)0.0045 (10)
O20.0539 (17)0.0552 (17)0.0628 (19)0.0094 (13)0.0151 (14)0.0140 (14)
O30.0486 (16)0.0492 (15)0.0608 (17)0.0064 (12)0.0125 (13)0.0051 (13)
O40.0612 (17)0.0389 (13)0.0449 (14)0.0142 (12)0.0193 (12)0.0121 (11)
O50.0518 (16)0.0500 (15)0.0566 (16)0.0114 (13)0.0140 (13)0.0144 (13)
O60.0524 (16)0.0606 (17)0.0448 (14)0.0115 (13)0.0126 (12)0.0178 (13)
O70.0508 (16)0.0496 (15)0.0530 (15)0.0133 (12)0.0129 (12)0.0144 (12)
O80.0598 (16)0.0515 (15)0.0332 (12)0.0207 (12)0.0093 (11)0.0097 (11)
O90.0565 (17)0.0600 (17)0.0574 (17)0.0113 (14)0.0206 (14)0.0139 (14)
Geometric parameters (Å, º) top
C1—N11.350 (4)C26—C271.345 (5)
C1—C21.399 (5)C26—C311.383 (5)
C1—H10.9300C26—N81.446 (4)
C2—C31.341 (6)C27—C281.380 (5)
C2—H20.9300C27—H270.9300
C3—C41.409 (6)C28—C291.391 (6)
C3—H30.9300C28—H280.9300
C4—C51.388 (5)C29—C301.338 (6)
C4—H40.9300C29—C321.532 (5)
C5—N11.339 (4)C30—C311.389 (5)
C5—C61.458 (4)C30—H300.9300
C6—N21.283 (4)C31—H310.9300
C6—N41.366 (4)C32—H32A0.9600
C7—N31.282 (5)C32—H32B0.9600
C7—N41.391 (4)C32—H32C0.9600
C7—C81.516 (5)C33—O21.168 (5)
C8—C91.504 (6)C33—O31.287 (5)
C8—H8E0.9700C33—C341.506 (6)
C8—H8F0.9700C34—C351.390 (6)
C9—H9A0.9600C34—C391.390 (6)
C9—H9B0.9600C35—C361.390 (6)
C9—H9C0.9600C35—H35A0.9300
C10—C151.359 (6)C36—C371.390 (6)
C10—C111.383 (5)C36—H36A0.9300
C10—N41.427 (4)C37—C381.390 (6)
C11—C121.378 (5)C37—H37A0.9300
C11—H110.9300C38—C391.390 (6)
C12—C131.397 (6)C38—H38A0.9300
C12—H120.9300C39—O41.304 (5)
C13—C141.398 (5)C40—O51.256 (5)
C13—C161.493 (5)C40—O61.293 (5)
C14—C151.393 (5)C40—C411.478 (6)
C14—H140.9300C41—C461.386 (6)
C15—H150.9300C41—C421.412 (6)
C16—H16A0.9600C42—C431.380 (6)
C16—H16B0.9600C42—H420.9300
C16—H16C0.9600C43—C441.363 (6)
C17—N51.358 (4)C43—H430.9300
C17—C181.367 (5)C44—C451.398 (6)
C17—H170.9300C44—H440.9300
C18—C191.387 (5)C45—C461.421 (6)
C18—H180.9300C45—H450.9300
C19—C201.389 (5)C46—O71.342 (5)
C19—H190.9300Cu1—N61.970 (3)
C20—C211.391 (5)Cu1—N21.984 (3)
C20—H200.9300Cu1—N12.011 (3)
C21—N51.339 (4)Cu1—N52.042 (3)
C21—C221.457 (4)Cu1—O12.186 (3)
C22—N61.324 (4)N2—N31.389 (4)
C22—N81.356 (4)N6—N71.373 (4)
C23—N71.315 (4)O1—H1C0.8500
C23—N81.382 (4)O1—H1A0.8200
C23—C241.485 (5)O4—H4A0.8200
C24—C251.547 (5)O7—H70.8200
C24—H24A0.9700O8—H8A0.8500
C24—H24B0.9700O8—H8B0.8500
C25—H25A0.9600O9—H9F0.8500
C25—H25B0.9600O9—H9E0.8500
C25—H25C0.9600
N1—C1—C2120.3 (3)C27—C28—H28119.5
N1—C1—H1119.8C29—C28—H28119.5
C2—C1—H1119.8C30—C29—C28119.1 (3)
C3—C2—C1120.3 (4)C30—C29—C32120.7 (4)
C3—C2—H2119.9C28—C29—C32120.2 (4)
C1—C2—H2119.9C29—C30—C31121.0 (4)
C2—C3—C4120.3 (4)C29—C30—H30119.5
C2—C3—H3119.8C31—C30—H30119.5
C4—C3—H3119.8C26—C31—C30118.6 (4)
C5—C4—C3116.5 (3)C26—C31—H31120.7
C5—C4—H4121.7C30—C31—H31120.7
C3—C4—H4121.7C29—C32—H32A109.5
N1—C5—C4123.4 (3)C29—C32—H32B109.5
N1—C5—C6110.7 (3)H32A—C32—H32B109.5
C4—C5—C6125.9 (3)C29—C32—H32C109.5
N2—C6—N4109.1 (3)H32A—C32—H32C109.5
N2—C6—C5119.5 (3)H32B—C32—H32C109.5
N4—C6—C5131.4 (3)O2—C33—O3126.2 (5)
N3—C7—N4110.4 (3)O2—C33—C34119.0 (4)
N3—C7—C8124.3 (3)O3—C33—C34114.7 (4)
N4—C7—C8124.0 (3)C35—C34—C39120.0 (4)
C9—C8—C7106.9 (4)C35—C34—C33119.6 (4)
C9—C8—H8E110.3C39—C34—C33120.4 (4)
C7—C8—H8E110.3C34—C35—C36120.0 (4)
C9—C8—H8F110.3C34—C35—H35A120.0
C7—C8—H8F110.3C36—C35—H35A120.0
H8E—C8—H8F108.6C37—C36—C35120.0 (4)
C8—C9—H9A109.5C37—C36—H36A120.0
C8—C9—H9B109.5C35—C36—H36A120.0
H9A—C9—H9B109.5C36—C37—C38120.0 (4)
C8—C9—H9C109.5C36—C37—H37A120.0
H9A—C9—H9C109.5C38—C37—H37A120.0
H9B—C9—H9C109.5C37—C38—C39120.0 (4)
C15—C10—C11121.3 (3)C37—C38—H38A120.0
C15—C10—N4120.0 (3)C39—C38—H38A120.0
C11—C10—N4118.6 (3)O4—C39—C38129.4 (4)
C12—C11—C10119.3 (4)O4—C39—C34110.6 (4)
C12—C11—H11120.4C38—C39—C34120.0 (4)
C10—C11—H11120.4O5—C40—O6121.4 (4)
C11—C12—C13121.2 (3)O5—C40—C41121.0 (4)
C11—C12—H12119.4O6—C40—C41117.6 (4)
C13—C12—H12119.4C46—C41—C42119.3 (4)
C12—C13—C14117.9 (3)C46—C41—C40120.4 (4)
C12—C13—C16122.6 (3)C42—C41—C40120.3 (4)
C14—C13—C16119.4 (4)C43—C42—C41120.9 (4)
C15—C14—C13120.7 (4)C43—C42—H42119.6
C15—C14—H14119.7C41—C42—H42119.6
C13—C14—H14119.7C44—C43—C42119.3 (4)
C10—C15—C14119.5 (4)C44—C43—H43120.3
C10—C15—H15120.2C42—C43—H43120.3
C14—C15—H15120.2C43—C44—C45122.3 (4)
C13—C16—H16A109.5C43—C44—H44118.8
C13—C16—H16B109.5C45—C44—H44118.8
H16A—C16—H16B109.5C44—C45—C46118.2 (4)
C13—C16—H16C109.5C44—C45—H45120.9
H16A—C16—H16C109.5C46—C45—H45120.9
H16B—C16—H16C109.5O7—C46—C41121.3 (4)
N5—C17—C18122.0 (3)O7—C46—C45118.7 (4)
N5—C17—H17119.0C41—C46—C45120.0 (4)
C18—C17—H17119.0N6—Cu1—N2162.39 (12)
C17—C18—C19119.0 (3)N6—Cu1—N198.66 (12)
C17—C18—H18120.5N2—Cu1—N180.05 (12)
C19—C18—H18120.5N6—Cu1—N579.92 (12)
C18—C19—C20120.0 (4)N2—Cu1—N598.96 (12)
C18—C19—H19120.0N1—Cu1—N5172.20 (12)
C20—C19—H19120.0N6—Cu1—O198.82 (12)
C19—C20—C21117.4 (3)N2—Cu1—O198.79 (12)
C19—C20—H20121.3N1—Cu1—O194.73 (12)
C21—C20—H20121.3N5—Cu1—O193.07 (12)
N5—C21—C20122.9 (3)C5—N1—C1119.0 (3)
N5—C21—C22112.0 (3)C5—N1—Cu1115.7 (2)
C20—C21—C22125.1 (3)C1—N1—Cu1125.3 (2)
N6—C22—N8108.9 (3)C6—N2—N3109.6 (3)
N6—C22—C21117.7 (3)C6—N2—Cu1113.8 (2)
N8—C22—C21133.3 (3)N3—N2—Cu1136.5 (2)
N7—C23—N8110.0 (3)C7—N3—N2106.4 (3)
N7—C23—C24123.6 (3)C6—N4—C7104.5 (3)
N8—C23—C24126.2 (3)C6—N4—C10129.8 (3)
C23—C24—C25109.5 (3)C7—N4—C10125.5 (3)
C23—C24—H24A109.8C21—N5—C17118.6 (3)
C25—C24—H24A109.8C21—N5—Cu1115.1 (2)
C23—C24—H24B109.8C17—N5—Cu1126.2 (2)
C25—C24—H24B109.8C22—N6—N7108.9 (3)
H24A—C24—H24B108.2C22—N6—Cu1114.7 (2)
C24—C25—H25A109.5N7—N6—Cu1135.6 (2)
C24—C25—H25B109.5C23—N7—N6106.6 (3)
H25A—C25—H25B109.5C22—N8—C23105.5 (3)
C24—C25—H25C109.5C22—N8—C26129.2 (3)
H25A—C25—H25C109.5C23—N8—C26125.1 (3)
H25B—C25—H25C109.5Cu1—O1—H1C109.8
C27—C26—C31121.6 (3)Cu1—O1—H1A109.3
C27—C26—N8119.9 (3)H1C—O1—H1A109.8
C31—C26—N8118.5 (3)C39—O4—H4A110.9
C26—C27—C28118.7 (4)C46—O7—H7109.6
C26—C27—H27120.7H8A—O8—H8B109.5
C28—C27—H27120.7H9F—O9—H9E109.5
C27—C28—C29120.9 (4)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1—H1C···O50.851.982.675 (4)139
O1—H1A···O20.822.012.799 (4)161
O4—H4A···O20.821.552.301 (4)152
O7—H7···O60.821.732.470 (4)148
O8—H8A···O50.852.002.808 (4)157
O8—H8B···O30.852.292.753 (4)114
O9—H9F···O80.852.132.976 (4)180
O9—H9E···O8i0.852.333.015 (4)139
Symmetry code: (i) x+1, y+1, z+2.
 

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