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In the title complex, [Cu2(C8H4O4)2(C6H6N2O)4]·3H2O, the CuII atom exhibits distorted trigonal–bipyramidal geometry and is coordinated by two N atoms of two isonicotinamide (inta) ligands and three O atoms of three isophthalate (ipt) ligands. C—H...O and N—H...O hydrogen bonds, as well as π–π stacking inter­actions, are observed between.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805024645/rn6055sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536805024645/rn6055Isup2.hkl
Contains datablock I

CCDC reference: 258821

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.004 Å
  • R factor = 0.045
  • wR factor = 0.096
  • Data-to-parameter ratio = 15.4

checkCIF/PLATON results

No syntax errors found



Alert level A PLAT726_ALERT_1_A H...A Calc 7.83000, Rep 2.55000 Dev... 5.28 Ang. H22 -O2 1.555 1.555 PLAT726_ALERT_1_A H...A Calc 11.90000, Rep 2.49000 Dev... 9.41 Ang. H40 -O10 1.555 2.646 PLAT726_ALERT_1_A H...A Calc 19.63000, Rep 2.27000 Dev... 17.36 Ang. H5A -O2 1.555 1.475 PLAT726_ALERT_1_A H...A Calc 31.84000, Rep 1.93000 Dev... 29.91 Ang. H8B -O10 1.555 2.556 PLAT726_ALERT_1_A H...A Calc 9.38000, Rep 1.90000 Dev... 7.48 Ang. H4# -O1# 1.555 1.555 PLAT726_ALERT_1_A H...A Calc 13.88000, Rep 2.05000 Dev... 11.83 Ang. H1B -O3# 1.555 1.565 PLAT726_ALERT_1_A H...A Calc 24.87000, Rep 2.21000 Dev... 22.66 Ang. H4B -O2# 1.555 2.767 PLAT727_ALERT_1_A D...A Calc 8.447(4), Rep 3.13000 Dev... 5.32 Ang. C22 -O2 1.555 1.555 PLAT727_ALERT_1_A D...A Calc 11.987(4), Rep 3.37200 Dev... 8.62 Ang. C40 -O10 1.555 2.646 PLAT727_ALERT_1_A D...A Calc 20.211(4), Rep 3.09000 Dev... 17.12 Ang. N5 -O2 1.555 1.475 PLAT727_ALERT_1_A D...A Calc 32.523(5), Rep 2.80100 Dev... 29.72 Ang. N8 -O10 1.555 2.556 PLAT727_ALERT_1_A D...A Calc 9.016(4), Rep 2.71300 Dev... 6.30 Ang. O2# -O1# 1.555 1.555 PLAT727_ALERT_1_A D...A Calc 14.114(4), Rep 2.85000 Dev... 11.26 Ang. N1 -O3# 1.555 1.565 PLAT727_ALERT_1_A D...A Calc 24.756(4), Rep 3.04300 Dev... 21.71 Ang. N4 -O2# 1.555 2.767 PLAT728_ALERT_1_A D-H..A Calc 129.00, Rep 121.00 Dev... 8.00 Deg. C22 -H22 -O2 1.555 1.555 1.555 PLAT728_ALERT_1_A D-H..A Calc 93.00, Rep 161.00 Dev... 68.00 Deg. C40 -H40 -O10 1.555 1.555 2.646 PLAT728_ALERT_1_A D-H..A Calc 131.00, Rep 159.00 Dev... 28.00 Deg. N5 -H5A -O2 1.555 1.555 1.475 PLAT728_ALERT_1_A D-H..A Calc 142.00, Rep 157.00 Dev... 15.00 Deg. N8 -H8B -O10 1.555 1.555 2.556 PLAT728_ALERT_1_A D-H..A Calc 62.00, Rep 160.00 Dev... 98.00 Deg. O2# -H4# -O1# 1.555 1.555 1.555 PLAT728_ALERT_1_A D-H..A Calc 104.00, Rep 155.00 Dev... 51.00 Deg. N1 -H1B -O3# 1.555 1.555 1.565 PLAT728_ALERT_1_A D-H..A Calc 81.00, Rep 163.00 Dev... 82.00 Deg. N4 -H4B -O2# 1.555 1.555 2.767
Alert level B PLAT220_ALERT_2_B Large Non-Solvent O Ueq(max)/Ueq(min) ... 4.01 Ratio PLAT417_ALERT_2_B Short Inter D-H..H-D H1B .. HW3 .. 1.73 Ang. PLAT417_ALERT_2_B Short Inter D-H..H-D HW1 .. H4B .. 2.03 Ang. PLAT420_ALERT_2_B D-H Without Acceptor OW2 - HW1 ... ?
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 .... ? PLAT062_ALERT_4_C Rescale T(min) & T(max) by ..................... 1.04 PLAT199_ALERT_1_C Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_C Check the Reported _diffrn_ambient_temperature . 293 K PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 2.65 Ratio PLAT220_ALERT_2_C Large Non-Solvent N Ueq(max)/Ueq(min) ... 2.92 Ratio PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.25 Ratio PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C39 PLAT420_ALERT_2_C D-H Without Acceptor N1 - H1A ... ? PLAT420_ALERT_2_C D-H Without Acceptor N8 - H8A ... ? PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 9 PLAT727_ALERT_1_C D...A Calc 2.853(3), Rep 2.83900 Dev... 0.01 Ang. O1# -O7 1.555 1.555 PLAT747_ALERT_1_C D...A Calc 8.447(4), Rep 3.13000 ...... Missing su C22 -O2 1.555 1.555 PLAT747_ALERT_1_C D...A Calc 11.987(4), Rep 3.37200 ...... Missing su C40 -O10 1.555 2.646 PLAT747_ALERT_1_C D...A Calc 20.211(4), Rep 3.09000 ...... Missing su N5 -O2 1.555 1.475 PLAT747_ALERT_1_C D...A Calc 32.523(5), Rep 2.80100 ...... Missing su N8 -O10 1.555 2.556 PLAT747_ALERT_1_C D...A Calc 9.016(4), Rep 2.71300 ...... Missing su O2# -O1# 1.555 1.555 PLAT747_ALERT_1_C D...A Calc 2.853(3), Rep 2.83900 ...... Missing su O1# -O7 1.555 1.555 PLAT747_ALERT_1_C D...A Calc 14.114(4), Rep 2.85000 ...... Missing su N1 -O3# 1.555 1.565 PLAT747_ALERT_1_C D...A Calc 24.756(4), Rep 3.04300 ...... Missing su N4 -O2# 1.555 2.767 PLAT804_ALERT_4_C ARU-Pack Problem in PLATON Analysis ............ ! PLAT804_ALERT_4_C ARU-Pack Problem in PLATON Analysis ............ !
21 ALERT level A = In general: serious problem 4 ALERT level B = Potentially serious problem 23 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 33 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 9 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 4 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: SMART (Bruker, 2002); cell refinement: SAINT (Bruker, 2002); data reduction: SAINT; program(s) used to solve structure: SHELXTL (Sheldrick, 2000); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.

di-µ-isophthalato-bis[bis(isonicotinamide)copper(II)] trihydrate top
Crystal data top
[Cu2(C8H4O4)2(C6H6N2O)4]·3H2OZ = 2
Mr = 997.86F(000) = 1024
Triclinic, P1Dx = 1.599 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 10.0909 (7) ÅCell parameters from 10290 reflections
b = 12.7898 (9) Åθ = 1.7–28.3°
c = 17.5601 (12) ŵ = 1.11 mm1
α = 95.6425 (12)°T = 293 K
β = 99.8511 (13)°Block, blue
γ = 109.6652 (11)°0.43 × 0.19 × 0.13 mm
V = 2072.8 (2) Å3
Data collection top
Bruker APEX CCD area-detector
diffractometer
9109 independent reflections
Radiation source: fine-focus sealed tube6542 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.039
φ and ω scansθmax = 28.3°, θmin = 1.5°
Absorption correction: multi-scan
(SADABS; Bruker, 2002)
h = 1113
Tmin = 0.801, Tmax = 0.838k = 1616
12901 measured reflectionsl = 2318
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)] = 0.045Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.096H-atom parameters constrained
S = 1.02 w = 1/[σ2(Fo2) + (0.021P)2 + 0.9P]
where P = (Fo2 + 2Fc2)/3
9109 reflections(Δ/σ)max = 0.001
592 parametersΔρmax = 0.77 e Å3
0 restraintsΔρmin = 0.43 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
Cu10.85425 (3)0.53720 (3)0.819636 (19)0.02509 (10)
Cu21.14283 (3)0.43811 (3)0.671911 (19)0.02604 (10)
N71.0699 (2)0.60625 (18)0.63251 (13)0.0260 (5)
N61.2144 (2)0.27464 (18)0.72413 (13)0.0285 (5)
N20.9620 (2)0.37792 (17)0.87744 (13)0.0273 (5)
N30.7464 (2)0.69335 (18)0.75504 (13)0.0282 (5)
C290.9447 (3)0.6649 (2)0.58117 (16)0.0325 (7)
H290.89240.62560.55610.039*
C11.3829 (3)0.5667 (2)0.86615 (15)0.0230 (6)
H11.40130.53250.82280.028*
C81.1411 (3)0.5459 (2)0.84170 (16)0.0245 (6)
C21.4874 (3)0.5995 (2)0.90949 (15)0.0224 (6)
C90.8522 (3)0.4364 (2)0.64600 (15)0.0232 (6)
C71.2513 (3)0.5850 (2)0.88771 (15)0.0231 (6)
C61.2248 (3)0.6367 (2)0.95208 (16)0.0281 (6)
H61.13600.65120.96560.034*
C41.4605 (3)0.6480 (2)0.97474 (15)0.0266 (6)
H41.53090.66831.00440.032*
C100.7396 (3)0.4017 (2)0.59801 (15)0.0220 (5)
C51.3294 (3)0.6670 (2)0.99667 (16)0.0289 (6)
H51.31190.69981.04070.035*
C230.7876 (3)0.7804 (2)0.76497 (18)0.0367 (7)
H230.87220.76840.80130.044*
C400.8908 (3)0.7810 (2)0.56424 (18)0.0374 (7)
H400.80370.81890.52860.045*
C380.9674 (3)0.8408 (2)0.60073 (18)0.0371 (7)
C361.1459 (3)0.6651 (2)0.66525 (16)0.0312 (6)
H361.23510.62540.69860.037*
C301.1747 (3)0.1983 (2)0.68907 (18)0.0381 (7)
H301.10870.22280.64120.046*
C371.0987 (3)0.7804 (2)0.65204 (17)0.0341 (7)
H371.15380.81760.67710.041*
C341.3682 (3)0.1242 (2)0.82790 (18)0.0381 (7)
H341.43510.10130.87540.046*
C250.5850 (3)0.9078 (2)0.66917 (17)0.0346 (7)
C321.3264 (3)0.0460 (2)0.79050 (18)0.0346 (7)
C211.1350 (3)0.2445 (2)0.98401 (17)0.0343 (7)
H211.20220.23111.03070.041*
C170.9343 (3)0.2917 (2)0.84979 (18)0.0375 (7)
H170.86410.30740.80410.045*
C270.5428 (3)0.8171 (2)0.65836 (18)0.0436 (8)
H270.45950.82680.62170.052*
C331.3849 (4)0.0790 (3)0.82118 (19)0.0415 (8)
C351.3091 (3)0.2363 (2)0.79359 (17)0.0355 (7)
H351.33630.28810.81990.043*
C280.6237 (3)0.7133 (2)0.70169 (18)0.0421 (8)
H280.59270.65360.69400.050*
C191.1080 (3)0.1554 (2)0.95457 (18)0.0338 (7)
C221.0626 (3)0.3525 (2)0.94441 (16)0.0317 (6)
H221.08390.41080.96480.038*
C311.2267 (3)0.0850 (2)0.72019 (18)0.0405 (8)
H311.19470.03540.69390.049*
C240.7104 (3)0.8883 (2)0.72367 (19)0.0410 (8)
H240.74280.94690.73260.049*
C181.0044 (3)0.1814 (2)0.88560 (19)0.0411 (8)
H180.98240.12430.86370.049*
C260.4912 (4)1.0216 (3)0.62202 (19)0.0457 (8)
C201.1919 (4)0.0375 (3)0.9973 (2)0.0489 (9)
C390.9148 (4)0.9677 (3)0.5934 (2)0.0586 (11)
C130.3684 (3)0.3917 (2)0.60512 (16)0.0252 (6)
C31.6294 (3)0.5820 (2)0.88655 (16)0.0244 (6)
C120.5069 (3)0.3805 (2)0.57966 (15)0.0235 (6)
C110.6114 (3)0.4143 (2)0.62214 (15)0.0237 (6)
H110.59520.44550.66690.028*
C140.5309 (3)0.3373 (2)0.51227 (15)0.0284 (6)
H140.46100.31600.48320.034*
C160.7624 (3)0.3567 (2)0.53070 (16)0.0292 (6)
H160.84810.34760.51450.035*
C150.6576 (3)0.3252 (2)0.48724 (17)0.0322 (6)
H150.67240.29610.44160.039*
O41.1773 (2)0.48180 (16)0.79492 (11)0.0317 (4)
O60.8293 (2)0.47316 (17)0.70611 (12)0.0391 (5)
O31.01672 (19)0.58179 (15)0.85759 (12)0.0321 (5)
O91.2787 (3)0.0207 (2)1.06012 (16)0.0733 (9)
N11.1704 (3)0.0458 (2)0.96495 (19)0.0662 (10)
H1A1.21750.11440.98760.079*
H1B1.10930.03160.92120.079*
N80.8025 (4)1.0281 (2)0.5373 (2)0.0761 (11)
H8A0.76811.10020.53330.091*
H8B0.76340.99540.50460.091*
N51.5086 (3)0.1199 (2)0.87421 (17)0.0532 (8)
H5A1.54640.19090.89230.064*
H5B1.55070.07540.89040.064*
O100.3938 (3)1.0299 (2)0.56774 (15)0.0796 (10)
O120.9725 (4)1.0112 (2)0.6405 (2)0.1106 (14)
O111.3204 (3)0.13879 (18)0.79610 (16)0.0632 (7)
O50.96438 (19)0.42416 (16)0.61892 (11)0.0324 (5)
N40.5176 (3)1.1105 (2)0.64262 (18)0.0560 (8)
H4A0.46501.17670.61730.067*
H4B0.58731.10200.68130.067*
O21.7077 (2)0.62947 (17)0.91849 (12)0.0375 (5)
O80.2802 (2)0.35998 (18)0.56429 (12)0.0425 (5)
O11.66369 (19)0.52172 (14)0.83445 (11)0.0276 (4)
O70.34834 (19)0.42901 (15)0.66843 (11)0.0276 (4)
OW30.5791 (2)0.33497 (17)0.80320 (12)0.0454 (6)
HW60.60500.38890.81470.054*
HW50.51040.36100.76270.054*
OW21.2853 (3)0.1154 (2)1.20693 (19)0.0910 (10)
HW11.25560.13371.24710.109*
HW21.33470.17731.19480.109*
OW11.0293 (3)0.0719 (2)0.81552 (18)0.0929 (10)
HW30.98500.05790.85260.112*
HW40.99780.01320.78080.112*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cu10.01625 (17)0.02675 (18)0.03361 (19)0.01125 (14)0.00268 (14)0.00343 (14)
Cu20.01551 (17)0.03001 (19)0.0333 (2)0.01155 (14)0.00198 (14)0.00237 (14)
N70.0214 (12)0.0308 (12)0.0269 (12)0.0115 (10)0.0044 (10)0.0040 (10)
N60.0223 (12)0.0306 (12)0.0342 (13)0.0127 (10)0.0044 (10)0.0042 (10)
N20.0201 (12)0.0264 (12)0.0368 (13)0.0098 (10)0.0061 (10)0.0065 (10)
N30.0261 (13)0.0282 (12)0.0312 (13)0.0135 (10)0.0021 (10)0.0035 (10)
C290.0275 (16)0.0362 (16)0.0334 (16)0.0149 (13)0.0006 (13)0.0051 (13)
C10.0192 (13)0.0248 (13)0.0260 (14)0.0097 (11)0.0032 (11)0.0053 (11)
C80.0174 (13)0.0246 (13)0.0291 (15)0.0096 (11)0.0003 (11)0.0049 (11)
C20.0154 (13)0.0222 (13)0.0283 (14)0.0077 (10)0.0022 (11)0.0002 (11)
C90.0163 (13)0.0226 (13)0.0297 (15)0.0082 (11)0.0022 (11)0.0009 (11)
C70.0175 (13)0.0235 (13)0.0279 (14)0.0089 (11)0.0027 (11)0.0015 (11)
C60.0192 (14)0.0315 (15)0.0358 (16)0.0107 (12)0.0089 (12)0.0044 (12)
C40.0237 (14)0.0260 (14)0.0302 (15)0.0124 (11)0.0011 (12)0.0040 (11)
C100.0185 (13)0.0235 (13)0.0239 (13)0.0089 (11)0.0022 (11)0.0020 (10)
C50.0301 (16)0.0299 (15)0.0280 (15)0.0112 (12)0.0073 (12)0.0081 (12)
C230.0294 (16)0.0334 (16)0.0442 (18)0.0137 (13)0.0035 (14)0.0039 (13)
C400.0275 (16)0.0342 (16)0.0418 (18)0.0071 (13)0.0044 (14)0.0015 (14)
C380.0346 (17)0.0336 (16)0.0410 (18)0.0125 (14)0.0025 (14)0.0049 (13)
C360.0212 (14)0.0380 (16)0.0330 (16)0.0121 (13)0.0006 (12)0.0028 (13)
C300.0331 (17)0.0361 (16)0.0402 (18)0.0122 (14)0.0028 (14)0.0041 (14)
C370.0322 (17)0.0323 (15)0.0398 (17)0.0171 (13)0.0016 (13)0.0074 (13)
C340.0322 (17)0.0362 (16)0.0407 (18)0.0124 (14)0.0038 (14)0.0023 (14)
C250.0349 (17)0.0308 (15)0.0333 (16)0.0092 (13)0.0024 (13)0.0021 (13)
C320.0299 (16)0.0320 (16)0.0433 (18)0.0135 (13)0.0081 (14)0.0040 (13)
C210.0282 (16)0.0350 (16)0.0349 (16)0.0109 (13)0.0029 (13)0.0031 (13)
C170.0310 (17)0.0371 (17)0.0423 (18)0.0164 (14)0.0040 (14)0.0045 (14)
C270.0376 (19)0.0367 (17)0.0458 (19)0.0128 (15)0.0149 (15)0.0017 (14)
C330.0412 (19)0.0344 (17)0.050 (2)0.0177 (15)0.0080 (16)0.0025 (15)
C350.0334 (17)0.0331 (16)0.0420 (17)0.0179 (14)0.0009 (14)0.0072 (13)
C280.0357 (18)0.0352 (17)0.053 (2)0.0190 (15)0.0072 (15)0.0054 (15)
C190.0285 (16)0.0277 (15)0.0426 (17)0.0100 (13)0.0026 (13)0.0045 (13)
C220.0287 (16)0.0307 (15)0.0376 (16)0.0146 (13)0.0031 (13)0.0081 (13)
C310.0400 (19)0.0353 (17)0.0492 (19)0.0215 (15)0.0010 (15)0.0083 (14)
C240.0378 (18)0.0318 (16)0.053 (2)0.0176 (14)0.0008 (15)0.0041 (14)
C180.0379 (18)0.0308 (16)0.054 (2)0.0172 (14)0.0040 (15)0.0090 (14)
C260.051 (2)0.0325 (17)0.0431 (19)0.0070 (16)0.0036 (16)0.0013 (14)
C200.040 (2)0.0355 (18)0.062 (2)0.0133 (16)0.0049 (17)0.0000 (16)
C390.050 (2)0.0343 (18)0.076 (3)0.0113 (17)0.015 (2)0.0025 (18)
C130.0153 (13)0.0271 (14)0.0325 (15)0.0089 (11)0.0036 (11)0.0003 (12)
C30.0161 (13)0.0245 (13)0.0322 (15)0.0100 (11)0.0015 (11)0.0005 (11)
C120.0174 (13)0.0255 (13)0.0273 (14)0.0092 (11)0.0028 (11)0.0018 (11)
C110.0202 (14)0.0262 (13)0.0263 (14)0.0108 (11)0.0035 (11)0.0052 (11)
C140.0242 (15)0.0355 (15)0.0301 (15)0.0175 (12)0.0025 (12)0.0083 (12)
C160.0196 (14)0.0386 (16)0.0319 (15)0.0122 (12)0.0095 (12)0.0045 (12)
C150.0312 (16)0.0427 (17)0.0303 (15)0.0183 (14)0.0111 (13)0.0154 (13)
O40.0271 (11)0.0418 (12)0.0320 (11)0.0188 (9)0.0054 (9)0.0114 (9)
O60.0300 (12)0.0578 (14)0.0393 (12)0.0239 (10)0.0093 (10)0.0216 (11)
O30.0160 (10)0.0330 (11)0.0509 (13)0.0126 (8)0.0065 (9)0.0109 (9)
O90.077 (2)0.0449 (14)0.0741 (18)0.0207 (14)0.0327 (15)0.0111 (13)
N10.071 (2)0.0241 (14)0.080 (2)0.0074 (15)0.0203 (18)0.0002 (14)
N80.078 (3)0.0312 (16)0.089 (3)0.0082 (16)0.031 (2)0.0011 (16)
N50.0460 (18)0.0305 (14)0.071 (2)0.0128 (13)0.0077 (15)0.0056 (14)
O100.088 (2)0.0479 (16)0.0650 (18)0.0074 (15)0.0398 (16)0.0012 (13)
O120.098 (3)0.0407 (16)0.154 (3)0.0195 (17)0.064 (2)0.0150 (17)
O110.0620 (17)0.0380 (13)0.0836 (19)0.0255 (13)0.0095 (14)0.0001 (12)
O50.0186 (10)0.0457 (12)0.0382 (11)0.0182 (9)0.0060 (9)0.0080 (9)
N40.062 (2)0.0277 (14)0.066 (2)0.0103 (14)0.0008 (16)0.0052 (13)
O20.0257 (11)0.0510 (13)0.0468 (12)0.0261 (10)0.0065 (9)0.0167 (10)
O80.0282 (12)0.0702 (15)0.0424 (12)0.0328 (11)0.0073 (10)0.0168 (11)
O10.0189 (10)0.0297 (10)0.0394 (11)0.0136 (8)0.0089 (8)0.0074 (9)
O70.0170 (9)0.0353 (10)0.0351 (11)0.0136 (8)0.0073 (8)0.0084 (9)
OW30.0450 (14)0.0422 (12)0.0465 (13)0.0217 (11)0.0069 (11)0.0044 (10)
OW20.079 (2)0.0583 (18)0.124 (3)0.0173 (16)0.0070 (19)0.0370 (17)
OW10.088 (2)0.103 (2)0.094 (2)0.050 (2)0.0008 (19)0.0253 (19)
Geometric parameters (Å, º) top
Cu1—O31.9461 (17)C25—C261.507 (4)
Cu1—N22.022 (2)C32—C311.379 (4)
Cu1—N32.032 (2)C32—C331.510 (4)
Cu1—O1i2.0546 (17)C21—C221.373 (4)
Cu1—O62.235 (2)C21—C191.384 (4)
Cu2—O51.9535 (18)C21—H210.9300
Cu2—N72.028 (2)C17—C181.375 (4)
Cu2—N62.028 (2)C17—H170.9300
Cu2—O7ii2.0494 (17)C27—C281.367 (4)
Cu2—O42.2825 (19)C27—H270.9300
N7—C361.344 (3)C33—O111.227 (4)
N7—C291.346 (3)C33—N51.329 (4)
N6—C301.338 (3)C35—H350.9300
N6—C351.345 (4)C28—H280.9300
N2—C171.340 (3)C19—C181.387 (4)
N2—C221.347 (3)C19—C201.501 (4)
N3—C231.330 (3)C22—H220.9300
N3—C281.349 (3)C31—H310.9300
C29—C401.380 (4)C24—H240.9300
C29—H290.9300C18—H180.9300
C1—C71.393 (3)C26—O101.215 (4)
C1—C21.397 (3)C26—N41.321 (4)
C1—H10.9300C20—O91.235 (4)
C8—O41.231 (3)C20—N11.319 (4)
C8—O31.273 (3)C39—O121.215 (4)
C8—C71.512 (3)C39—N81.316 (4)
C2—C41.380 (4)C13—O81.245 (3)
C2—C31.504 (4)C13—O71.273 (3)
C9—O61.223 (3)C13—C121.505 (4)
C9—O51.269 (3)C3—O21.243 (3)
C9—C101.512 (3)C3—O11.272 (3)
C7—C61.384 (4)C12—C141.378 (4)
C6—C51.390 (4)C12—C111.399 (3)
C6—H60.9300C11—H110.9300
C4—C51.391 (4)C14—C151.387 (4)
C4—H40.9300C14—H140.9300
C10—C161.385 (4)C16—C151.391 (4)
C10—C111.392 (4)C16—H160.9300
C5—H50.9300C15—H150.9300
C23—C241.386 (4)N1—H1A0.8600
C23—H230.9300N1—H1B0.8600
C40—C381.384 (4)N8—H8A0.8600
C40—H400.9300N8—H8B0.8600
C38—C371.389 (4)N5—H5A0.8600
C38—C391.513 (4)N5—H5B0.8600
C36—C371.370 (4)N4—H4A0.8600
C36—H360.9300N4—H4B0.8600
C30—C311.381 (4)O1—Cu1ii2.0546 (17)
C30—H300.9300O7—Cu2i2.0494 (17)
C37—H370.9300OW3—HW60.8458
C34—C351.381 (4)OW3—HW50.8522
C34—C321.388 (4)OW2—HW10.8533
C34—H340.9300OW2—HW20.8508
C25—C241.380 (4)OW1—HW30.8515
C25—C271.382 (4)OW1—HW40.8475
O3—Cu1—N291.51 (8)C31—C32—C33118.0 (3)
O3—Cu1—N389.99 (8)C34—C32—C33124.2 (3)
N2—Cu1—N3176.35 (9)C22—C21—C19120.1 (3)
O3—Cu1—O1i148.86 (8)C22—C21—H21120.0
N2—Cu1—O1i89.50 (8)C19—C21—H21120.0
N3—Cu1—O1i90.94 (8)N2—C17—C18123.3 (3)
O3—Cu1—O6121.70 (8)N2—C17—H17118.3
N2—Cu1—O690.30 (8)C18—C17—H17118.3
N3—Cu1—O686.09 (8)C28—C27—C25119.8 (3)
O1i—Cu1—O689.41 (7)C28—C27—H27120.1
O5—Cu2—N792.72 (8)C25—C27—H27120.1
O5—Cu2—N689.78 (8)O11—C33—N5122.6 (3)
N7—Cu2—N6173.22 (9)O11—C33—C32120.2 (3)
O5—Cu2—O7ii147.80 (8)N5—C33—C32117.2 (3)
N7—Cu2—O7ii89.62 (8)N6—C35—C34123.4 (3)
N6—Cu2—O7ii91.62 (8)N6—C35—H35118.3
O5—Cu2—O4123.53 (7)C34—C35—H35118.3
N7—Cu2—O486.33 (8)N3—C28—C27123.0 (3)
N6—Cu2—O487.03 (8)N3—C28—H28118.5
O7ii—Cu2—O488.66 (7)C27—C28—H28118.5
C36—N7—C29117.4 (2)C21—C19—C18117.0 (3)
C36—N7—Cu2117.47 (18)C21—C19—C20119.3 (3)
C29—N7—Cu2124.90 (18)C18—C19—C20123.7 (3)
C30—N6—C35116.6 (2)N2—C22—C21123.0 (2)
C30—N6—Cu2121.30 (19)N2—C22—H22118.5
C35—N6—Cu2122.00 (18)C21—C22—H22118.5
C17—N2—C22116.8 (2)C32—C31—C30119.6 (3)
C17—N2—Cu1120.22 (19)C32—C31—H31120.2
C22—N2—Cu1122.96 (18)C30—C31—H31120.2
C23—N3—C28117.1 (2)C25—C24—C23119.4 (3)
C23—N3—Cu1122.90 (19)C25—C24—H24120.3
C28—N3—Cu1119.91 (18)C23—C24—H24120.3
N7—C29—C40122.5 (3)C17—C18—C19119.8 (3)
N7—C29—H29118.8C17—C18—H18120.1
C40—C29—H29118.8C19—C18—H18120.1
C7—C1—C2120.2 (2)O10—C26—N4122.0 (3)
C7—C1—H1119.9O10—C26—C25120.2 (3)
C2—C1—H1119.9N4—C26—C25117.8 (3)
O4—C8—O3125.7 (2)O9—C20—N1122.1 (3)
O4—C8—C7119.4 (2)O9—C20—C19120.3 (3)
O3—C8—C7114.9 (2)N1—C20—C19117.6 (3)
C4—C2—C1119.5 (2)O12—C39—N8121.6 (3)
C4—C2—C3119.4 (2)O12—C39—C38120.0 (3)
C1—C2—C3121.1 (2)N8—C39—C38118.3 (3)
O6—C9—O5125.7 (2)O8—C13—O7122.8 (2)
O6—C9—C10118.9 (2)O8—C13—C12118.1 (3)
O5—C9—C10115.3 (2)O7—C13—C12119.1 (2)
C6—C7—C1119.4 (2)O2—C3—O1122.4 (3)
C6—C7—C8121.0 (2)O2—C3—C2118.2 (3)
C1—C7—C8119.6 (2)O1—C3—C2119.3 (2)
C7—C6—C5120.8 (3)C14—C12—C11119.0 (2)
C7—C6—H6119.6C14—C12—C13119.3 (2)
C5—C6—H6119.6C11—C12—C13121.6 (2)
C2—C4—C5120.7 (2)C10—C11—C12120.6 (2)
C2—C4—H4119.6C10—C11—H11119.7
C5—C4—H4119.6C12—C11—H11119.7
C16—C10—C11119.5 (2)C12—C14—C15121.0 (2)
C16—C10—C9121.0 (2)C12—C14—H14119.5
C11—C10—C9119.5 (2)C15—C14—H14119.5
C6—C5—C4119.3 (3)C10—C16—C15120.2 (3)
C6—C5—H5120.3C10—C16—H16119.9
C4—C5—H5120.3C15—C16—H16119.9
N3—C23—C24123.0 (3)C14—C15—C16119.7 (3)
N3—C23—H23118.5C14—C15—H15120.2
C24—C23—H23118.5C16—C15—H15120.2
C29—C40—C38119.5 (3)C8—O4—Cu2150.25 (18)
C29—C40—H40120.2C9—O6—Cu1163.22 (18)
C38—C40—H40120.2C8—O3—Cu1126.89 (18)
C40—C38—C37118.1 (3)C20—N1—H1A120.0
C40—C38—C39125.0 (3)C20—N1—H1B120.0
C37—C38—C39116.8 (3)H1A—N1—H1B120.0
N7—C36—C37123.4 (3)C39—N8—H8A120.0
N7—C36—H36118.3C39—N8—H8B120.0
C37—C36—H36118.3H8A—N8—H8B120.0
N6—C30—C31123.5 (3)C33—N5—H5A120.0
N6—C30—H30118.3C33—N5—H5B120.0
C31—C30—H30118.3H5A—N5—H5B120.0
C36—C37—C38119.0 (3)C9—O5—Cu2126.78 (18)
C36—C37—H37120.5C26—N4—H4A120.0
C38—C37—H37120.5C26—N4—H4B120.0
C35—C34—C32119.2 (3)H4A—N4—H4B120.0
C35—C34—H34120.4C3—O1—Cu1ii103.14 (15)
C32—C34—H34120.4C13—O7—Cu2i103.61 (15)
C24—C25—C27117.6 (3)HW6—OW3—HW5107.1
C24—C25—C26124.0 (3)HW1—OW2—HW2105.6
C27—C25—C26118.4 (3)HW3—OW1—HW4108.3
C31—C32—C34117.7 (3)
Symmetry codes: (i) x1, y, z; (ii) x+1, y, z.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
C22—H22···O20.932.553.130 (?)121
C40—H40···O10iii0.932.493.372 (?)161
N5—H5A···O2iv0.862.273.090 (?)159
N8—H8B···O10v0.861.932.801 (?)157
OW2—HW2···OW30.851.902.713 (?)160
OW3—HW5···O70.852.002.839 (?)177
N1—H1B···OW1vi0.862.052.850 (?)155
N4—H4B···OW2vii0.862.213.043 (?)163
Symmetry codes: (iii) x+1, y1, z+1; (iv) x1, y+2, z; (v) x, y, z+1; (vi) x, y+1, z; (vii) x+2, y+1, z+2.
 

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