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The reaction of copper(II) nitrate with the proton-transfer compound piperazinediium pyridine-2,6-dicarboxyl­ate, or (pipzH2)(pydc), in aqueous solution leads to the formation of the title compound, (C4H12N2)[Cu(C7H3NO4)2]·4H2O. The title compound is a six-coordinate complex with a distorted octa­hedral geometry around the central atom. In the crystal structure, a wide range of non-covalent inter­actions consisting of hydrogen bonding and π–π stacking connect the various components into a supra­molecular structure.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806030297/hk2092sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806030297/hk2092Isup2.hkl
Contains datablock I

CCDC reference: 609297

Key indicators

  • Single-crystal X-ray study
  • T = 120 K
  • Mean [sigma](C-C) = 0.002 Å
  • R factor = 0.033
  • wR factor = 0.097
  • Data-to-parameter ratio = 20.4

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Cu1 - O1 .. 8.24 su PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Cu1 - O1' .. 6.64 su PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Cu1 - O3' .. 6.29 su PLAT432_ALERT_2_C Short Inter X...Y Contact C2 .. C4 .. 3.19 Ang. PLAT432_ALERT_2_C Short Inter X...Y Contact C5' .. C7' .. 3.18 Ang. PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 23 PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 4 H2 O
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 8 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 5 ALERT type 2 Indicator that the structure model may be wrong or deficient 0 ALERT type 3 Indicator that the structure quality may be low 2 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Computing details top

Data collection: SMART (Bruker, 1998); cell refinement: SAINT-Plus (Bruker, 1998); data reduction: SAINT-Plus; program(s) used to solve structure: SHELXTL (Sheldrick, 1998); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.

Piperazinediium bis(pyridine-2,6-dicarboxylato)cuprate(II) tetrahydrate top
Crystal data top
(C4H12N2)[Cu(C7H3NO4)2]·4H2OF(000) = 1148
Mr = 553.97Dx = 1.654 Mg m3
Monoclinic, P21/nMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ynCell parameters from 989 reflections
a = 7.9113 (16) Åθ = 2.3–26.8°
b = 13.257 (3) ŵ = 1.06 mm1
c = 21.208 (4) ÅT = 120 K
β = 90.414 (4)°Cube, green
V = 2224.2 (8) Å30.20 × 0.20 × 0.20 mm
Z = 4
Data collection top
Bruker SMART 1000 CCD area-detector
diffractometer
6436 independent reflections
Radiation source: fine-focus sealed tube5270 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.029
φ and ω scansθmax = 30.1°, θmin = 1.8°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1998)
h = 1111
Tmin = 0.817, Tmax = 0.817k = 1318
19015 measured reflectionsl = 2929
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)] = 0.033Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.097H-atom parameters constrained
S = 1.02 w = 1/[σ2(Fo2) + (0.0638P)2 + 0.0065P]
where P = (Fo2 + 2Fc2)/3
6436 reflections(Δ/σ)max = 0.001
316 parametersΔρmax = 0.90 e Å3
0 restraintsΔρmin = 0.57 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
Cu10.73348 (2)0.239562 (14)0.008830 (8)0.01401 (7)
O10.52808 (15)0.26241 (8)0.08007 (6)0.0201 (2)
O20.44420 (13)0.38622 (8)0.14412 (5)0.0191 (2)
O30.91576 (13)0.29146 (9)0.06654 (5)0.0190 (2)
O40.95266 (14)0.43039 (8)0.12455 (5)0.0195 (2)
N10.71415 (14)0.38562 (10)0.01172 (5)0.0137 (2)
C10.52476 (18)0.35279 (12)0.09778 (7)0.0155 (3)
C20.62432 (18)0.42727 (11)0.05852 (6)0.0145 (3)
C30.62204 (18)0.53021 (11)0.06700 (7)0.0169 (3)
H3A0.56040.55910.10080.020*
C40.71093 (18)0.59156 (12)0.02554 (7)0.0177 (3)
H4A0.71100.66270.03080.021*
C50.79975 (18)0.54751 (12)0.02378 (7)0.0165 (3)
H5A0.85840.58800.05340.020*
C60.80048 (17)0.44356 (11)0.02856 (6)0.0145 (3)
C70.89774 (17)0.38363 (12)0.07741 (7)0.0156 (3)
O1'0.90839 (16)0.23205 (8)0.08514 (5)0.0212 (2)
O2'1.02526 (14)0.11647 (9)0.14903 (5)0.0223 (2)
O3'0.58046 (13)0.18768 (8)0.06802 (5)0.0185 (2)
O4'0.51476 (14)0.04325 (9)0.11786 (5)0.0222 (2)
N1'0.76369 (14)0.09663 (10)0.01510 (5)0.0130 (2)
C1'0.93800 (18)0.14243 (12)0.10317 (7)0.0157 (3)
C2'0.85946 (17)0.06067 (11)0.06225 (6)0.0139 (3)
C3'0.88469 (18)0.04151 (12)0.06889 (7)0.0165 (3)
H3'A0.95150.06720.10270.020*
C4'0.81081 (18)0.10643 (12)0.02532 (7)0.0178 (3)
H4'A0.82830.17710.02870.021*
C5'0.71137 (18)0.06788 (11)0.02322 (7)0.0160 (3)
H5'A0.65950.11140.05320.019*
C6'0.68960 (16)0.03584 (11)0.02683 (6)0.0133 (3)
C7'0.58525 (17)0.09223 (12)0.07585 (6)0.0156 (3)
N1A0.94882 (16)0.72664 (10)0.20210 (6)0.0174 (3)
H1AC0.98100.67620.17490.021*
H1AD0.84930.75370.18720.021*
N2A1.21304 (16)0.72456 (10)0.29511 (6)0.0169 (3)
H2AC1.17570.77530.32110.020*
H2AD1.31250.69970.31160.020*
C2A1.0842 (2)0.64228 (12)0.29237 (7)0.0200 (3)
H2AA1.06580.61500.33520.024*
H2AB1.12560.58680.26530.024*
C3A1.08047 (19)0.80603 (12)0.20328 (7)0.0182 (3)
H3AA1.04100.86370.22890.022*
H3AB1.10040.83050.15990.022*
C4A1.24355 (19)0.76579 (12)0.23079 (7)0.0180 (3)
H4AA1.28860.71200.20320.022*
H4AB1.32830.82060.23310.022*
C1A0.91979 (19)0.68233 (13)0.26609 (7)0.0192 (3)
H1AA0.83610.62700.26300.023*
H1AB0.87420.73460.29460.023*
O1W0.96800 (16)0.38063 (10)0.17789 (5)0.0296 (3)
H1WA0.94610.33760.14920.044*
H1WB0.99170.43560.15940.044*
O2W0.26186 (15)0.05927 (10)0.21891 (6)0.0279 (3)
H2WA0.33220.06270.18850.042*
H2WB0.31920.08030.25000.042*
O3W0.46890 (15)0.56061 (9)0.21858 (5)0.0251 (3)
H3WA0.46400.50660.19700.038*
H3WB0.52210.54640.25240.038*
O4W0.62615 (14)0.72772 (9)0.16021 (6)0.0244 (3)
H4WA0.57170.67930.17680.037*
H4WB0.55460.75310.13470.037*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cu10.01644 (10)0.01231 (10)0.01326 (10)0.00086 (6)0.00132 (7)0.00018 (6)
O10.0289 (6)0.0127 (5)0.0189 (5)0.0008 (4)0.0041 (4)0.0005 (4)
O20.0243 (5)0.0161 (5)0.0168 (5)0.0003 (4)0.0056 (4)0.0004 (4)
O30.0235 (5)0.0148 (5)0.0187 (5)0.0012 (4)0.0037 (4)0.0001 (4)
O40.0242 (5)0.0170 (6)0.0174 (5)0.0011 (4)0.0049 (4)0.0017 (4)
N10.0156 (5)0.0128 (6)0.0126 (5)0.0008 (4)0.0005 (4)0.0002 (4)
C10.0180 (7)0.0144 (7)0.0141 (6)0.0009 (5)0.0011 (5)0.0013 (5)
C20.0150 (6)0.0147 (7)0.0138 (6)0.0001 (5)0.0003 (5)0.0001 (5)
C30.0199 (7)0.0141 (7)0.0166 (6)0.0002 (6)0.0008 (5)0.0020 (6)
C40.0213 (7)0.0121 (7)0.0196 (7)0.0018 (5)0.0009 (5)0.0013 (6)
C50.0156 (6)0.0150 (7)0.0189 (6)0.0014 (5)0.0010 (5)0.0014 (6)
C60.0135 (6)0.0163 (7)0.0138 (6)0.0002 (5)0.0014 (5)0.0024 (5)
C70.0142 (6)0.0167 (7)0.0160 (6)0.0010 (5)0.0014 (5)0.0013 (5)
O1'0.0301 (6)0.0144 (6)0.0191 (5)0.0000 (4)0.0066 (5)0.0008 (4)
O2'0.0249 (5)0.0223 (6)0.0193 (5)0.0056 (5)0.0106 (4)0.0030 (5)
O3'0.0223 (5)0.0142 (5)0.0189 (5)0.0010 (4)0.0048 (4)0.0014 (4)
O4'0.0259 (6)0.0217 (6)0.0188 (5)0.0041 (5)0.0091 (4)0.0055 (5)
N1'0.0137 (5)0.0127 (6)0.0124 (5)0.0001 (4)0.0003 (4)0.0002 (4)
C1'0.0164 (6)0.0163 (7)0.0144 (6)0.0024 (5)0.0013 (5)0.0017 (5)
C2'0.0135 (6)0.0154 (7)0.0127 (6)0.0009 (5)0.0013 (5)0.0009 (5)
C3'0.0163 (6)0.0156 (7)0.0177 (7)0.0004 (5)0.0023 (5)0.0036 (6)
C4'0.0177 (7)0.0124 (7)0.0234 (7)0.0005 (5)0.0010 (6)0.0012 (6)
C5'0.0157 (6)0.0147 (7)0.0176 (6)0.0018 (5)0.0010 (5)0.0023 (6)
C6'0.0120 (6)0.0147 (7)0.0132 (6)0.0001 (5)0.0004 (5)0.0008 (5)
C7'0.0150 (6)0.0176 (7)0.0142 (6)0.0009 (5)0.0002 (5)0.0001 (5)
N1A0.0153 (6)0.0226 (7)0.0144 (6)0.0034 (5)0.0021 (5)0.0019 (5)
N2A0.0173 (6)0.0181 (6)0.0152 (6)0.0033 (5)0.0038 (5)0.0002 (5)
C2A0.0264 (8)0.0158 (7)0.0177 (7)0.0007 (6)0.0014 (6)0.0033 (6)
C3A0.0228 (7)0.0158 (7)0.0162 (6)0.0025 (6)0.0004 (5)0.0021 (6)
C4A0.0168 (7)0.0193 (8)0.0181 (7)0.0013 (6)0.0012 (5)0.0001 (6)
C1A0.0198 (7)0.0223 (8)0.0157 (6)0.0025 (6)0.0025 (5)0.0004 (6)
O1W0.0500 (8)0.0185 (6)0.0204 (6)0.0069 (5)0.0016 (5)0.0002 (5)
O2W0.0239 (6)0.0342 (7)0.0254 (6)0.0009 (5)0.0037 (5)0.0008 (5)
O3W0.0389 (7)0.0189 (6)0.0174 (5)0.0020 (5)0.0031 (5)0.0013 (5)
O4W0.0186 (5)0.0226 (6)0.0318 (6)0.0001 (4)0.0082 (5)0.0065 (5)
Geometric parameters (Å, º) top
Cu1—N1'1.9143 (13)C4'—C5'1.389 (2)
Cu1—N11.9433 (14)C4'—H4'A0.9500
Cu1—O1'2.1240 (12)C5'—C6'1.388 (2)
Cu1—O3'2.1368 (11)C5'—H5'A0.9500
Cu1—O12.2472 (12)C6'—C7'1.5194 (19)
Cu1—O32.2674 (11)N1A—C3A1.481 (2)
O1—C11.2559 (18)N1A—C1A1.4979 (19)
O2—C11.2560 (17)N1A—H1AC0.9200
O3—C71.2514 (19)N1A—H1AD0.9200
O4—C71.2565 (18)N2A—C4A1.491 (2)
N1—C61.3397 (19)N2A—C2A1.494 (2)
N1—C21.3434 (18)N2A—H2AC0.9200
C1—C21.516 (2)N2A—H2AD0.9200
C2—C31.377 (2)C2A—C1A1.508 (2)
C3—C41.392 (2)C2A—H2AA0.9900
C3—H3A0.9500C2A—H2AB0.9900
C4—C51.393 (2)C3A—C4A1.510 (2)
C4—H4A0.9500C3A—H3AA0.9900
C5—C61.382 (2)C3A—H3AB0.9900
C5—H5A0.9500C4A—H4AA0.9900
C6—C71.519 (2)C4A—H4AB0.9900
O1'—C1'1.2694 (19)C1A—H1AA0.9900
O2'—C1'1.2375 (17)C1A—H1AB0.9900
O3'—C7'1.2768 (19)O1W—H1WA0.8502
O4'—C7'1.2326 (17)O1W—H1WB0.8499
N1'—C6'1.3328 (18)O2W—H2WA0.8500
N1'—C2'1.3379 (17)O2W—H2WB0.8499
C1'—C2'1.519 (2)O3W—H3WA0.8501
C2'—C3'1.376 (2)O3W—H3WB0.8499
C3'—C4'1.389 (2)O4W—H4WA0.8501
C3'—H3'A0.9500O4W—H4WB0.8500
N1'—Cu1—N1173.64 (5)C4'—C3'—H3'A120.6
N1'—Cu1—O1'79.65 (5)C3'—C4'—C5'119.92 (15)
N1—Cu1—O1'94.22 (4)C3'—C4'—H4'A120.0
N1'—Cu1—O3'78.71 (5)C5'—C4'—H4'A120.0
N1—Cu1—O3'107.49 (4)C6'—C5'—C4'118.36 (14)
O1'—Cu1—O3'158.19 (4)C6'—C5'—H5'A120.8
N1'—Cu1—O1100.21 (4)C4'—C5'—H5'A120.8
N1—Cu1—O177.70 (4)N1'—C6'—C5'120.55 (13)
O1'—Cu1—O187.96 (5)N1'—C6'—C7'113.16 (13)
O3'—Cu1—O198.50 (5)C5'—C6'—C7'126.29 (13)
N1'—Cu1—O3105.64 (5)O4'—C7'—O3'127.05 (14)
N1—Cu1—O376.73 (4)O4'—C7'—C6'118.43 (14)
O1'—Cu1—O397.88 (5)O3'—C7'—C6'114.52 (12)
O3'—Cu1—O385.39 (4)C3A—N1A—C1A112.08 (12)
O1—Cu1—O3154.11 (4)C3A—N1A—H1AC109.2
C1—O1—Cu1110.27 (10)C1A—N1A—H1AC109.2
C7—O3—Cu1110.73 (9)C3A—N1A—H1AD109.2
C6—N1—C2120.68 (14)C1A—N1A—H1AD109.2
C6—N1—Cu1120.70 (10)H1AC—N1A—H1AD107.9
C2—N1—Cu1118.36 (10)C4A—N2A—C2A110.30 (12)
O2—C1—O1125.62 (14)C4A—N2A—H2AC109.6
O2—C1—C2117.95 (13)C2A—N2A—H2AC109.6
O1—C1—C2116.42 (13)C4A—N2A—H2AD109.6
N1—C2—C3120.76 (14)C2A—N2A—H2AD109.6
N1—C2—C1114.70 (13)H2AC—N2A—H2AD108.1
C3—C2—C1124.51 (13)N2A—C2A—C1A110.11 (13)
C2—C3—C4119.30 (14)N2A—C2A—H2AA109.6
C2—C3—H3A120.4C1A—C2A—H2AA109.6
C4—C3—H3A120.4N2A—C2A—H2AB109.6
C3—C4—C5119.30 (14)C1A—C2A—H2AB109.6
C3—C4—H4A120.3H2AA—C2A—H2AB108.2
C5—C4—H4A120.3N1A—C3A—C4A110.76 (13)
C6—C5—C4118.40 (14)N1A—C3A—H3AA109.5
C6—C5—H5A120.8C4A—C3A—H3AA109.5
C4—C5—H5A120.8N1A—C3A—H3AB109.5
N1—C6—C5121.51 (14)C4A—C3A—H3AB109.5
N1—C6—C7113.46 (13)H3AA—C3A—H3AB108.1
C5—C6—C7125.03 (13)N2A—C4A—C3A109.85 (12)
O3—C7—O4126.07 (14)N2A—C4A—H4AA109.7
O3—C7—C6116.27 (13)C3A—C4A—H4AA109.7
O4—C7—C6117.66 (13)N2A—C4A—H4AB109.7
C1'—O1'—Cu1113.03 (9)C3A—C4A—H4AB109.7
C7'—O3'—Cu1113.64 (9)H4AA—C4A—H4AB108.2
C6'—N1'—C2'121.82 (13)N1A—C1A—C2A109.60 (12)
C6'—N1'—Cu1119.87 (10)N1A—C1A—H1AA109.8
C2'—N1'—Cu1118.31 (10)C2A—C1A—H1AA109.8
O2'—C1'—O1'126.71 (14)N1A—C1A—H1AB109.8
O2'—C1'—C2'118.32 (14)C2A—C1A—H1AB109.8
O1'—C1'—C2'114.95 (12)H1AA—C1A—H1AB108.2
N1'—C2'—C3'120.54 (13)H1WA—O1W—H1WB106.8
N1'—C2'—C1'113.58 (13)H2WA—O2W—H2WB102.8
C3'—C2'—C1'125.84 (13)H3WA—O3W—H3WB106.7
C2'—C3'—C4'118.81 (13)H4WA—O4W—H4WB103.0
C2'—C3'—H3'A120.6
N1'—Cu1—O1—C1159.53 (10)O1—Cu1—O1'—C1'94.38 (11)
N1—Cu1—O1—C114.34 (10)O3—Cu1—O1'—C1'110.94 (11)
O1'—Cu1—O1—C180.43 (10)N1'—Cu1—O3'—C7'2.93 (10)
O3'—Cu1—O1—C1120.51 (10)N1—Cu1—O3'—C7'178.57 (10)
O3—Cu1—O1—C123.51 (16)O1'—Cu1—O3'—C7'4.31 (19)
N1'—Cu1—O3—C7175.48 (9)O1—Cu1—O3'—C7'101.72 (10)
N1—Cu1—O3—C710.62 (9)O3—Cu1—O3'—C7'104.05 (10)
O1'—Cu1—O3—C7103.12 (10)O1'—Cu1—N1'—C6'175.56 (11)
O3'—Cu1—O3—C798.58 (10)O3'—Cu1—N1'—C6'1.71 (10)
O1—Cu1—O3—C71.41 (15)O1—Cu1—N1'—C6'98.44 (11)
O1'—Cu1—N1—C699.59 (11)O3—Cu1—N1'—C6'80.19 (11)
O3'—Cu1—N1—C678.27 (11)O1'—Cu1—N1'—C2'4.64 (10)
O1—Cu1—N1—C6173.43 (11)O3'—Cu1—N1'—C2'178.09 (11)
O3—Cu1—N1—C62.47 (10)O1—Cu1—N1'—C2'81.36 (11)
O1'—Cu1—N1—C274.58 (11)O3—Cu1—N1'—C2'100.01 (10)
O3'—Cu1—N1—C2107.55 (10)Cu1—O1'—C1'—O2'174.79 (12)
O1—Cu1—N1—C212.40 (10)Cu1—O1'—C1'—C2'6.70 (16)
O3—Cu1—N1—C2171.70 (11)C6'—N1'—C2'—C3'0.0 (2)
Cu1—O1—C1—O2167.79 (12)Cu1—N1'—C2'—C3'179.83 (10)
Cu1—O1—C1—C213.54 (15)C6'—N1'—C2'—C1'177.64 (12)
C6—N1—C2—C31.5 (2)Cu1—N1'—C2'—C1'2.56 (15)
Cu1—N1—C2—C3172.69 (11)O2'—C1'—C2'—N1'178.15 (13)
C6—N1—C2—C1176.40 (12)O1'—C1'—C2'—N1'3.21 (18)
Cu1—N1—C2—C19.42 (15)O2'—C1'—C2'—C3'4.4 (2)
O2—C1—C2—N1176.77 (12)O1'—C1'—C2'—C3'174.25 (14)
O1—C1—C2—N14.45 (18)N1'—C2'—C3'—C4'0.8 (2)
O2—C1—C2—C35.4 (2)C1'—C2'—C3'—C4'176.46 (13)
O1—C1—C2—C3173.35 (14)C2'—C3'—C4'—C5'1.0 (2)
N1—C2—C3—C41.5 (2)C3'—C4'—C5'—C6'0.4 (2)
C1—C2—C3—C4176.16 (13)C2'—N1'—C6'—C5'0.7 (2)
C2—C3—C4—C50.2 (2)Cu1—N1'—C6'—C5'179.49 (10)
C3—C4—C5—C62.0 (2)C2'—N1'—C6'—C7'179.34 (12)
C2—N1—C6—C50.3 (2)Cu1—N1'—C6'—C7'0.45 (15)
Cu1—N1—C6—C5174.38 (10)C4'—C5'—C6'—N1'0.5 (2)
C2—N1—C6—C7178.69 (12)C4'—C5'—C6'—C7'179.57 (13)
Cu1—N1—C6—C74.65 (15)Cu1—O3'—C7'—O4'176.95 (12)
C4—C5—C6—N12.1 (2)Cu1—O3'—C7'—C6'3.45 (15)
C4—C5—C6—C7176.85 (13)N1'—C6'—C7'—O4'178.18 (13)
Cu1—O3—C7—O4164.23 (12)C5'—C6'—C7'—O4'1.8 (2)
Cu1—O3—C7—C615.92 (14)N1'—C6'—C7'—O3'2.18 (17)
N1—C6—C7—O314.73 (17)C5'—C6'—C7'—O3'177.89 (13)
C5—C6—C7—O3164.26 (14)C4A—N2A—C2A—C1A59.90 (16)
N1—C6—C7—O4165.40 (12)C1A—N1A—C3A—C4A55.91 (16)
C5—C6—C7—O415.6 (2)C2A—N2A—C4A—C3A58.88 (16)
N1'—Cu1—O1'—C1'6.38 (11)N1A—C3A—C4A—N2A56.62 (16)
N1—Cu1—O1'—C1'171.89 (11)C3A—N1A—C1A—C2A56.12 (16)
O3'—Cu1—O1'—C1'13.6 (2)N2A—C2A—C1A—N1A57.49 (16)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
N1A—H1AC···O4i0.921.852.769 (2)176
N1A—H1AD···O4W0.921.882.697 (2)146
N2A—H2AC···O2ii0.921.902.797 (2)164
N2A—H2AD···O2iii0.921.882.776 (2)163
O1W—H1WA···O10.851.972.821 (2)176
O1W—H1WB···O4i0.851.972.821 (2)174
O2W—H2WA···O40.852.092.929 (2)169
O2W—H2WB···O1Wiv0.852.012.853 (2)175
O3W—H3WA···O20.851.962.806 (2)177
O3W—H3WB···O2ii0.852.322.904 (2)126
C3A—H3AB···O3i0.992.563.175 (2)120
C4A—H4AB···O1Wiii0.992.603.349 (2)133
C1A—H1AA···O2Wv0.992.573.454 (2)149
C2A—H2AA···O4v0.992.363.161 (2)138
C5—H5A···O1vi0.952.553.415 (2)151
C4A—H4AA···O3Wvii0.992.483.264 (2)136
Symmetry codes: (i) x+2, y+1, z; (ii) x+3/2, y+1/2, z+1/2; (iii) x+5/2, y+1/2, z+1/2; (iv) x1/2, y+1/2, z1/2; (v) x+1/2, y+1/2, z+1/2; (vi) x+1, y, z; (vii) x+1, y, z.
 

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