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The crystal structure of the title compound, {[Cu2(C10H8O6)2(C5H5N)4(H2O)2]·4H2O}n, consists of linear chains built from Cu(C10H8O6)(C5H5N)2(H2O) units (where the CuB atom lies on a general position) bridged through the di­carboxyl­ate dianion to two other Cu(C10H8O6)(C5H5N)2(H2O) units (the CuA and CuC atoms lie on different inversion centers). The CuA and CuC atoms of the two units at the inversion centers are disordered over two sites, and the disorder is such that these atoms are five-coordinate in one component as both are coordinated by water mol­ecules, whereas the CuA′ and CuC′ component atoms are only four-coordinate, as the metal–water distance exceeds 3 Å. The compound is formally a co-crystal, namely catena-poly­[[[aqua­bis­(pyridine-κN)copper(II)]-μ-1,3-phenyl­ene­dioxy­diacetato-κ2-O:O′] dihydrate]–catena-poly­[[[bis<­(pyridine-κN)copper(II)]-μ-1,3-phenyl­ene­dioxy­diacetato-κ2-O:O′] trihydrate] (1.5/0.5).

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804023037/sj6006sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536804023037/sj6006Isup2.hkl
Contains datablock I

CCDC reference: 252786

Key indicators

  • Single-crystal X-ray study
  • T = 295 K
  • Mean [sigma](C-C) = 0.006 Å
  • R factor = 0.058
  • wR factor = 0.135
  • Data-to-parameter ratio = 16.1

checkCIF/PLATON results

No syntax errors found



Alert level A PLAT242_ALERT_2_A Check Low U(eq) as Compared to Neighbors for Cu1
Author Response: The Cu1/Cu1' and Cu3/Cu3' atoms are disordered. The disorder is described in the refinement section.

Alert level B ABSTM02_ALERT_3_B The ratio of expected to reported Tmax/Tmin(RR') is < 0.75 Tmin and Tmax reported: 0.432 0.827 Tmin' and Tmax expected: 0.668 0.820 RR' = 0.642 Please check that your absorption correction is appropriate. PLAT061_ALERT_3_B Tmax/Tmin Range Test RR' too Large ............. 0.63 PLAT241_ALERT_2_B Check High U(eq) as Compared to Neighbors for O1 PLAT241_ALERT_2_B Check High U(eq) as Compared to Neighbors for O3W PLAT241_ALERT_2_B Check High U(eq) as Compared to Neighbors for O11 PLAT241_ALERT_2_B Check High U(eq) as Compared to Neighbors for O12 PLAT242_ALERT_2_B Check Low U(eq) as Compared to Neighbors for Cu1'
Author Response: The Cu1/Cu1' and Cu3/Cu3' atoms are disordered. The disorder is described in the refinement section.
PLAT242_ALERT_2_B Check Low    U(eq) as Compared to Neighbors  for        Cu3
Author Response: The Cu1/Cu1' and Cu3/Cu3' atoms are disordered. The disorder is described in the refinement section.
PLAT420_ALERT_2_B D-H Without Acceptor       O3W    -   H3W1   ...          ?
PLAT420_ALERT_2_B D-H Without Acceptor       O3W    -   H3W2   ...          ?

Alert level C PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT076_ALERT_1_C Occupancy 0.50 less than 1.0 for Sp.pos . Cu3' PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.53 PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent ..... ? PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 2.76 Ratio PLAT241_ALERT_2_C Check High U(eq) as Compared to Neighbors for O3 PLAT241_ALERT_2_C Check High U(eq) as Compared to Neighbors for N1 PLAT242_ALERT_2_C Check Low U(eq) as Compared to Neighbors for Cu3'
Author Response: The Cu1/Cu1' and Cu3/Cu3' atoms are disordered. The disorder is described in the refinement section.
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors  for         C6
Author Response: The Cu1/Cu1' and Cu3/Cu3' atoms are disordered. The disorder is described in the refinement section.
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors  for        C35
Author Response: The Cu1/Cu1' and Cu3/Cu3' atoms are disordered. The disorder is described in the refinement section.
PLAT301_ALERT_3_C Main Residue  Disorder .........................       2.00 Perc.
PLAT417_ALERT_2_C Short Inter D-H..H-D       H2W1   ..  H4W1    ..       2.14 Ang.
PLAT480_ALERT_4_C Long H...A H-Bond Reported H2#    ..  O12     ..       2.83 Ang.
PLAT480_ALERT_4_C Long H...A H-Bond Reported H6#    ..  O3      ..       2.67 Ang.
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........         12
PLAT731_ALERT_1_C Bond    Calc     0.83(4), Rep   0.840(10) ......       4.00 su-Rat
              O1W  -H1W1    1.555   1.555
PLAT731_ALERT_1_C Bond    Calc     0.85(3), Rep   0.850(10) ......       3.00 su-Rat
              O1W  -H1W2    1.555   1.555
PLAT731_ALERT_1_C Bond    Calc     0.85(3), Rep   0.850(10) ......       3.00 su-Rat
              O2W  -H2W1    1.555   1.555
PLAT731_ALERT_1_C Bond    Calc     0.85(3), Rep   0.850(10) ......       3.00 su-Rat
              O2W  -H2W2    1.555   1.555
PLAT731_ALERT_1_C Bond    Calc     0.86(4), Rep   0.860(10) ......       4.00 su-Rat
              O3W  -H3W1    1.555   1.555
PLAT731_ALERT_1_C Bond    Calc     0.85(3), Rep   0.850(10) ......       3.00 su-Rat
              O3W  -H3W2    1.555   1.555
PLAT731_ALERT_1_C Bond    Calc     0.86(4), Rep   0.860(10) ......       4.00 su-Rat
              O4W  -H4W1    1.555   1.555
PLAT731_ALERT_1_C Bond    Calc     0.86(3), Rep   0.860(10) ......       3.00 su-Rat
              O4W  -H4W2    1.555   1.555
PLAT731_ALERT_1_C Bond    Calc     0.86(3), Rep   0.860(10) ......       3.00 su-Rat
              O5W  -H5W1    1.555   1.555
PLAT731_ALERT_1_C Bond    Calc     0.85(3), Rep   0.860(10) ......       3.00 su-Rat
              O5W  -H5W2    1.555   1.555
PLAT731_ALERT_1_C Bond    Calc     0.86(3), Rep   0.860(10) ......       3.00 su-Rat
              O6W  -H6W2    1.555   1.555
PLAT732_ALERT_1_C Angle   Calc      111(5), Rep   110.6(18) ......       2.78 su-Rat
              H1W1 -O1W  -H1W2    1.555   1.555   1.555
PLAT732_ALERT_1_C Angle   Calc      109(4), Rep   108.4(17) ......       2.35 su-Rat
              H3W1 -O3W  -H3W2    1.555   1.555   1.555
PLAT732_ALERT_1_C Angle   Calc      108(4), Rep   108.0(17) ......       2.35 su-Rat
              H4W1 -O4W  -H4W2    1.555   1.555   1.555
PLAT732_ALERT_1_C Angle   Calc      108(4), Rep   107.7(16) ......       2.50 su-Rat
              H5W1 -O5W  -H5W2    1.555   1.555   1.555
PLAT732_ALERT_1_C Angle   Calc      108(5), Rep   107.7(17) ......       2.94 su-Rat
              H6W1 -O6W  -H6W2    1.555   1.555   1.555
PLAT735_ALERT_1_C D-H     Calc     0.85(3), Rep   0.850(10) ......       3.00 su-Rat
              O1W  -H2#     1.555   1.555
PLAT735_ALERT_1_C D-H     Calc     0.85(3), Rep   0.850(10) ......       3.00 su-Rat
              O1W  -H2#     1.555   1.555
PLAT735_ALERT_1_C D-H     Calc     0.85(3), Rep   0.850(10) ......       3.00 su-Rat
              O2W  -H4#     1.555   1.555
PLAT735_ALERT_1_C D-H     Calc     0.85(3), Rep   0.850(10) ......       3.00 su-Rat
              O2W  -H3#     1.555   1.555
PLAT735_ALERT_1_C D-H     Calc     0.85(3), Rep   0.850(10) ......       3.00 su-Rat
              O3W  -H6#     1.555   1.555
PLAT735_ALERT_1_C D-H     Calc     0.86(4), Rep   0.860(10) ......       4.00 su-Rat
              O3W  -H5#     1.555   1.555
PLAT735_ALERT_1_C D-H     Calc     0.86(3), Rep   0.860(10) ......       3.00 su-Rat
              O4W  -H8#     1.555   1.555
PLAT735_ALERT_1_C D-H     Calc     0.86(4), Rep   0.860(10) ......       4.00 su-Rat
              O4W  -H7#     1.555   1.555
PLAT735_ALERT_1_C D-H     Calc     0.86(3), Rep   0.860(10) ......       3.00 su-Rat
              O5W  -H9#     1.555   1.555
PLAT735_ALERT_1_C D-H     Calc     0.85(3), Rep   0.860(10) ......       3.00 su-Rat
              O5W  -H10#    1.555   1.555
PLAT735_ALERT_1_C D-H     Calc     0.86(3), Rep   0.860(10) ......       3.00 su-Rat
              O6W  -H12#    1.555   1.555
PLAT736_ALERT_1_C H...A   Calc     1.90(3), Rep   1.900(10) ......       3.00 su-Rat
              H3#  -O4W     1.555   1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      30.85 Deg.
              CU1  -O1   -CU1     1.555   1.555   2.575
PLAT804_ALERT_4_C ARU-Pack Problem in PLATON Analysis ............          !
PLAT804_ALERT_4_C ARU-Pack Problem in PLATON Analysis ............          !
PLAT804_ALERT_4_C ARU-Pack Problem in PLATON Analysis ............          !
PLAT804_ALERT_4_C ARU-Pack Problem in PLATON Analysis ............          !
PLAT804_ALERT_4_C ARU-Pack Problem in PLATON Analysis ............          !
PLAT804_ALERT_4_C ARU-Pack Problem in PLATON Analysis ............          !
PLAT804_ALERT_4_C ARU-Pack Problem in PLATON Analysis ............          !
PLAT804_ALERT_4_C ARU-Pack Problem in PLATON Analysis ............          !
PLAT804_ALERT_4_C ARU-Pack Problem in PLATON Analysis ............          !

1 ALERT level A = In general: serious problem 10 ALERT level B = Potentially serious problem 53 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 31 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 18 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 12 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: RAPID-AUTO (Rigaku, 1998); cell refinement: RAPID-AUTO; data reduction: CrystalStructure (Rigaku/MSC, 2002); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPII (Johnson, 1976); software used to prepare material for publication: SHELXL97.

catena-poly[[[aquabis(pyridine-κN)copper(II)]-µ-1,3-phenylenedioxydiacetato- κ2-O:O'] dihydrate]–catena-poly[[[bis(pyridine-κN)copper(II)]- µ-1,3-phenylenedioxydiacetato-κ2-O:O'] trihydrate] (1.5/0.5) top
Crystal data top
[Cu2(C10H8O6)2(C5H5N)4(H2O)2]·4H2OZ = 2
Mr = 999.90F(000) = 1036
Triclinic, P1Dx = 1.503 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 9.046 (2) ÅCell parameters from 20300 reflections
b = 14.626 (3) Åθ = 3.2–27.4°
c = 17.588 (4) ŵ = 1.04 mm1
α = 104.40 (2)°T = 295 K
β = 100.20 (2)°Prism, blue
γ = 92.47 (2)°0.38 × 0.25 × 0.19 mm
V = 2209.1 (8) Å3
Data collection top
Rigaku R-AXIS RAPID
diffractometer
10073 independent reflections
Radiation source: fine-focus sealed tube6123 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.049
ω scansθmax = 27.5°, θmin = 3.0°
Absorption correction: multi-scan
(ABSCOR; Higashi, 1995)
h = 1111
Tmin = 0.432, Tmax = 0.827k = 1818
21663 measured reflectionsl = 2122
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)] = 0.058Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.135H atoms treated by a mixture of independent and constrained refinement
S = 1.01 w = 1/[σ2(Fo2) + (0.066P)2]
where P = (Fo2 + 2Fc2)/3
10073 reflections(Δ/σ)max = 0.001
624 parametersΔρmax = 0.67 e Å3
21 restraintsΔρmin = 0.26 e Å3
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Cu10.0359 (3)1.03097 (15)0.02012 (13)0.0257 (6)0.2944 (14)
Cu1'0.00001.00000.00000.0257 (6)0.41
Cu20.73956 (4)0.76487 (3)0.50556 (2)0.03527 (12)
Cu31.5346 (9)0.5295 (5)1.0166 (5)0.0318 (13)0.2496 (13)
Cu3'1.50000.50001.00000.0318 (13)0.50
O10.0216 (3)0.9895 (2)0.10598 (17)0.0752 (10)
O20.1104 (4)0.8376 (3)0.06199 (17)0.0923 (12)
O30.1204 (3)0.8296 (2)0.21538 (16)0.0597 (7)
O40.4061 (2)0.79625 (18)0.23361 (13)0.0476 (6)
O50.6880 (2)0.75538 (17)0.38923 (12)0.0428 (6)
O60.5102 (3)0.85690 (19)0.39188 (14)0.0614 (7)
O70.8020 (2)0.75248 (16)0.61678 (12)0.0398 (5)
O80.9409 (3)0.63632 (17)0.57204 (14)0.0539 (7)
O91.0598 (2)0.63179 (17)0.72620 (15)0.0502 (6)
O101.5950 (3)0.64209 (19)0.76289 (15)0.0542 (7)
O111.5282 (3)0.5023 (2)0.89303 (16)0.0740 (10)
O121.5998 (4)0.6575 (3)0.91951 (16)0.0831 (10)
O1w0.1700 (4)1.1870 (2)0.1035 (2)0.0839 (10)
H1w10.246 (3)1.158 (3)0.112 (3)0.126*
H1w20.163 (6)1.201 (3)0.0591 (15)0.126*
O2w0.6276 (3)0.8977 (2)0.54763 (16)0.0600 (7)
H2w10.597 (4)0.921 (3)0.5907 (11)0.090*
H2w20.564 (4)0.905 (3)0.5081 (11)0.090*
O3w1.6454 (4)0.6794 (2)1.0805 (2)0.0809 (9)
H3w11.647 (5)0.704 (3)1.0413 (17)0.121*
H3w21.736 (2)0.678 (3)1.104 (3)0.121*
O4w0.5383 (4)0.9892 (2)0.6857 (2)0.0755 (9)
H4w10.615 (4)0.978 (3)0.717 (2)0.113*
H4w20.555 (5)1.0450 (17)0.680 (3)0.113*
O5w0.8019 (4)0.9138 (2)0.74496 (17)0.0708 (8)
H5w10.847 (5)0.908 (3)0.7904 (11)0.106*
H5w20.820 (5)0.867 (2)0.7088 (16)0.106*
O6w0.8937 (4)0.5522 (3)0.40163 (19)0.0830 (9)
H6w10.922 (6)0.582 (3)0.4511 (11)0.125*
H6w20.918 (6)0.4954 (14)0.396 (3)0.125*
N10.1965 (4)0.9413 (3)0.0096 (2)0.0712 (11)
N20.9379 (3)0.8374 (2)0.51565 (15)0.0408 (6)
N30.5557 (3)0.6756 (2)0.49020 (15)0.0383 (6)
N41.7005 (4)0.4472 (2)1.01872 (18)0.0573 (9)
C10.2237 (5)0.8724 (4)0.0501 (3)0.0780 (14)
H10.14870.85050.09560.094*
C20.3586 (6)0.8324 (4)0.0472 (3)0.0849 (16)
H20.37470.78470.09030.102*
C30.4671 (6)0.8629 (4)0.0187 (3)0.0865 (16)
H30.56000.83770.02150.104*
C40.4384 (6)0.9315 (4)0.0814 (3)0.102 (2)
H40.51020.95260.12840.123*
C50.3018 (6)0.9685 (4)0.0738 (3)0.0921 (18)
H50.28301.01550.11660.111*
C60.0751 (4)0.9122 (3)0.1137 (2)0.0513 (10)
C70.1009 (4)0.9181 (3)0.19792 (19)0.0447 (8)
H7a0.01550.95540.23600.054*
H7b0.18960.95150.20560.054*
C80.0073 (3)0.7831 (3)0.23268 (19)0.0424 (8)
C90.0168 (4)0.7035 (3)0.2594 (2)0.0504 (9)
H90.11320.68280.26310.061*
C100.1055 (4)0.6554 (3)0.2804 (2)0.0541 (9)
H100.09050.60230.29910.065*
C110.2500 (4)0.6842 (3)0.2743 (2)0.0489 (9)
H110.33130.65140.28920.059*
C120.2704 (3)0.7620 (2)0.24592 (18)0.0389 (7)
C130.1492 (4)0.8127 (3)0.22524 (18)0.0419 (8)
H130.16420.86600.20660.050*
C140.5403 (3)0.7599 (3)0.26649 (18)0.0457 (9)
H14a0.62340.77900.24410.055*
H14b0.52630.69120.25110.055*
C150.5805 (3)0.7944 (2)0.35696 (19)0.0395 (7)
C161.0282 (4)0.8067 (3)0.4643 (2)0.0508 (9)
H160.99640.75200.42310.061*
C171.1674 (4)0.8533 (3)0.4701 (3)0.0619 (11)
H171.22820.83000.43350.074*
C181.2147 (4)0.9336 (3)0.5299 (3)0.0619 (11)
H181.30800.96610.53470.074*
C191.1223 (4)0.9657 (3)0.5829 (2)0.0581 (10)
H191.15221.02040.62440.070*
C200.9850 (4)0.9161 (3)0.5741 (2)0.0483 (9)
H200.92270.93830.61010.058*
C210.4518 (4)0.6984 (3)0.5353 (2)0.0493 (9)
H210.46980.75420.57620.059*
C220.3199 (4)0.6429 (3)0.5237 (2)0.0586 (10)
H220.24870.66170.55530.070*
C230.2938 (4)0.5599 (3)0.4654 (2)0.0594 (10)
H230.20490.52110.45640.071*
C240.4020 (4)0.5349 (3)0.4202 (2)0.0518 (9)
H240.38780.47800.38060.062*
C250.5306 (4)0.5938 (2)0.43369 (19)0.0431 (8)
H250.60270.57630.40250.052*
C260.8897 (3)0.6877 (2)0.62555 (18)0.0370 (7)
C270.9246 (3)0.6759 (3)0.70985 (19)0.0461 (9)
H27a0.93350.73780.74750.055*
H27b0.84110.63820.71820.055*
C281.1927 (3)0.6844 (2)0.73252 (18)0.0389 (7)
C291.2032 (4)0.7764 (2)0.7240 (2)0.0479 (9)
H291.11720.80780.71490.057*
C301.3440 (4)0.8198 (3)0.7295 (2)0.0527 (9)
H301.35260.88110.72360.063*
C311.4727 (4)0.7746 (3)0.7436 (2)0.0508 (9)
H311.56700.80540.74760.061*
C321.4606 (3)0.6829 (3)0.75173 (18)0.0406 (8)
C331.3215 (4)0.6377 (2)0.74692 (18)0.0399 (8)
H331.31360.57650.75320.048*
C341.5926 (4)0.5583 (3)0.79006 (19)0.0468 (9)
H34a1.68660.52980.78530.056*
H34b1.51130.51330.75580.056*
C351.5717 (4)0.5760 (3)0.8760 (2)0.0510 (10)
C361.7369 (5)0.3768 (3)0.9637 (2)0.0700 (13)
H361.66690.35010.91690.084*
C371.8770 (5)0.3421 (4)0.9741 (3)0.0813 (15)
H371.90020.29280.93450.098*
C381.9794 (5)0.3793 (4)1.0413 (3)0.0848 (16)
H382.07440.35721.04860.102*
C391.9404 (6)0.4508 (4)1.0989 (3)0.0919 (17)
H392.00820.47801.14640.110*
C401.7993 (6)0.4816 (3)1.0851 (3)0.0765 (14)
H401.77260.52931.12490.092*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cu10.0299 (13)0.0211 (16)0.0174 (12)0.0029 (10)0.0035 (9)0.0045 (9)
Cu1'0.0299 (13)0.0211 (16)0.0174 (12)0.0029 (10)0.0035 (9)0.0045 (9)
Cu20.02741 (19)0.0477 (3)0.0304 (2)0.00092 (17)0.00153 (14)0.01325 (17)
Cu30.035 (3)0.032 (4)0.025 (3)0.002 (2)0.003 (2)0.004 (2)
Cu3'0.035 (3)0.032 (4)0.025 (3)0.002 (2)0.003 (2)0.004 (2)
O10.088 (2)0.096 (2)0.079 (2)0.053 (2)0.0506 (18)0.0611 (18)
O20.072 (2)0.134 (3)0.0454 (16)0.015 (2)0.0023 (15)0.0153 (19)
O30.0328 (13)0.0810 (19)0.0800 (18)0.0083 (13)0.0115 (13)0.0471 (16)
O40.0320 (12)0.0739 (17)0.0430 (13)0.0092 (12)0.0034 (10)0.0287 (12)
O50.0313 (11)0.0643 (15)0.0370 (12)0.0074 (11)0.0045 (10)0.0218 (11)
O60.0663 (17)0.0664 (17)0.0455 (14)0.0227 (15)0.0009 (13)0.0087 (13)
O70.0320 (11)0.0544 (14)0.0325 (11)0.0055 (11)0.0015 (9)0.0136 (10)
O80.0627 (17)0.0526 (15)0.0433 (14)0.0068 (13)0.0147 (12)0.0037 (12)
O90.0320 (12)0.0624 (16)0.0646 (16)0.0060 (12)0.0037 (11)0.0358 (13)
O100.0357 (13)0.0742 (18)0.0670 (16)0.0168 (13)0.0191 (12)0.0360 (14)
O110.093 (2)0.099 (2)0.0636 (18)0.055 (2)0.0461 (17)0.0535 (17)
O120.087 (2)0.102 (3)0.0440 (16)0.018 (2)0.0020 (15)0.0036 (17)
O1w0.094 (2)0.075 (2)0.093 (2)0.0174 (19)0.031 (2)0.0304 (19)
O2w0.0564 (16)0.0701 (18)0.0531 (15)0.0181 (14)0.0073 (13)0.0157 (14)
O3w0.093 (2)0.078 (2)0.077 (2)0.0084 (19)0.0158 (19)0.0305 (17)
O4w0.086 (2)0.0553 (18)0.083 (2)0.0062 (17)0.0139 (18)0.0159 (16)
O5w0.077 (2)0.0650 (19)0.0593 (17)0.0053 (16)0.0046 (16)0.0013 (15)
O6w0.081 (2)0.086 (2)0.077 (2)0.012 (2)0.0169 (18)0.0100 (17)
N10.082 (3)0.099 (3)0.065 (2)0.056 (2)0.042 (2)0.053 (2)
N20.0324 (14)0.0523 (18)0.0381 (15)0.0012 (13)0.0025 (12)0.0163 (13)
N30.0309 (13)0.0496 (17)0.0344 (14)0.0040 (13)0.0020 (11)0.0153 (13)
N40.069 (2)0.068 (2)0.0475 (18)0.0333 (19)0.0225 (16)0.0254 (16)
C10.066 (3)0.109 (4)0.069 (3)0.040 (3)0.021 (2)0.030 (3)
C20.083 (3)0.101 (4)0.077 (3)0.053 (3)0.027 (3)0.019 (3)
C30.075 (3)0.103 (4)0.098 (4)0.052 (3)0.031 (3)0.038 (3)
C40.093 (4)0.127 (5)0.081 (3)0.052 (4)0.009 (3)0.014 (3)
C50.116 (4)0.107 (4)0.072 (3)0.065 (4)0.041 (3)0.031 (3)
C60.0399 (19)0.083 (3)0.0363 (19)0.029 (2)0.0066 (16)0.022 (2)
C70.0392 (18)0.059 (2)0.0408 (18)0.0136 (17)0.0125 (15)0.0180 (16)
C80.0307 (16)0.059 (2)0.0382 (17)0.0033 (16)0.0019 (14)0.0163 (16)
C90.044 (2)0.058 (2)0.052 (2)0.0055 (18)0.0078 (17)0.0200 (18)
C100.061 (2)0.048 (2)0.056 (2)0.0012 (19)0.0080 (19)0.0228 (18)
C110.049 (2)0.050 (2)0.049 (2)0.0100 (18)0.0034 (17)0.0174 (17)
C120.0342 (17)0.053 (2)0.0278 (15)0.0028 (15)0.0008 (13)0.0112 (14)
C130.0381 (18)0.057 (2)0.0364 (17)0.0048 (16)0.0038 (14)0.0250 (16)
C140.0313 (16)0.070 (2)0.0364 (17)0.0094 (17)0.0024 (14)0.0179 (17)
C150.0292 (16)0.048 (2)0.0427 (18)0.0022 (15)0.0055 (14)0.0160 (16)
C160.0415 (19)0.056 (2)0.058 (2)0.0005 (18)0.0171 (17)0.0153 (18)
C170.042 (2)0.074 (3)0.079 (3)0.006 (2)0.027 (2)0.026 (2)
C180.0348 (19)0.075 (3)0.082 (3)0.011 (2)0.005 (2)0.039 (3)
C190.050 (2)0.063 (3)0.052 (2)0.020 (2)0.0057 (18)0.0132 (19)
C200.046 (2)0.057 (2)0.0379 (18)0.0061 (18)0.0037 (15)0.0087 (17)
C210.048 (2)0.055 (2)0.046 (2)0.0041 (18)0.0148 (16)0.0135 (17)
C220.045 (2)0.069 (3)0.070 (3)0.000 (2)0.0221 (19)0.026 (2)
C230.041 (2)0.069 (3)0.069 (3)0.013 (2)0.0013 (19)0.030 (2)
C240.056 (2)0.049 (2)0.043 (2)0.0127 (19)0.0030 (17)0.0110 (17)
C250.0427 (19)0.052 (2)0.0349 (17)0.0019 (17)0.0041 (15)0.0147 (16)
C260.0286 (15)0.0448 (19)0.0357 (17)0.0053 (15)0.0029 (13)0.0106 (15)
C270.0293 (16)0.072 (2)0.0446 (19)0.0087 (17)0.0084 (15)0.0267 (18)
C280.0312 (16)0.052 (2)0.0354 (17)0.0021 (15)0.0024 (13)0.0173 (15)
C290.0403 (19)0.050 (2)0.053 (2)0.0104 (17)0.0014 (16)0.0173 (17)
C300.050 (2)0.042 (2)0.064 (2)0.0021 (17)0.0007 (18)0.0184 (18)
C310.0409 (19)0.056 (2)0.056 (2)0.0043 (18)0.0066 (17)0.0182 (19)
C320.0311 (16)0.057 (2)0.0382 (17)0.0089 (16)0.0094 (14)0.0187 (16)
C330.0400 (18)0.0449 (19)0.0415 (18)0.0091 (16)0.0103 (14)0.0210 (15)
C340.0389 (18)0.068 (2)0.0431 (19)0.0240 (18)0.0157 (15)0.0240 (17)
C350.0410 (19)0.079 (3)0.0365 (19)0.030 (2)0.0076 (15)0.017 (2)
C360.064 (3)0.089 (3)0.054 (2)0.033 (3)0.011 (2)0.008 (2)
C370.073 (3)0.090 (3)0.070 (3)0.038 (3)0.010 (2)0.002 (3)
C380.064 (3)0.090 (4)0.091 (3)0.036 (3)0.001 (3)0.010 (3)
C390.082 (3)0.098 (4)0.074 (3)0.031 (3)0.014 (3)0.000 (3)
C400.096 (4)0.077 (3)0.055 (3)0.035 (3)0.017 (3)0.008 (2)
Geometric parameters (Å, º) top
Cu1—O11.905 (4)C2—H20.9300
Cu1—O1i2.143 (4)C3—C41.365 (7)
Cu1—N12.001 (4)C3—H30.9300
Cu1—N1i2.156 (4)C4—C51.369 (6)
Cu1—O1w2.509 (4)C4—H40.9300
Cu1'—O11.951 (3)C5—H50.9300
Cu1'—O1i1.951 (3)C6—C71.522 (5)
Cu1'—N12.006 (3)C7—H7a0.9700
Cu1'—N1i2.006 (3)C7—H7b0.9700
Cu2—O51.985 (2)C8—C131.376 (4)
Cu2—O71.993 (2)C8—C91.381 (5)
Cu2—N22.001 (3)C9—C101.381 (5)
Cu2—N32.006 (3)C9—H90.9300
Cu2—O2w2.251 (2)C10—C111.386 (5)
Cu3—O112.100 (9)C10—H100.9300
Cu3—O11ii1.931 (9)C11—C121.370 (5)
Cu3—N41.966 (9)C11—H110.9300
Cu3—N4ii2.173 (9)C12—C131.396 (4)
Cu3—O3w2.293 (7)C13—H130.9300
Cu3'—O111.951 (2)C14—C151.516 (4)
Cu3'—O11ii1.951 (2)C14—H14a0.9700
Cu3'—N42.008 (3)C14—H14b0.9700
Cu3'—N4ii2.008 (3)C16—C171.380 (5)
O1—C61.258 (5)C16—H160.9300
O1—Cu1i2.143 (4)C17—C181.361 (6)
O2—C61.222 (5)C17—H170.9300
O3—C81.392 (4)C18—C191.372 (5)
O3—C71.413 (4)C18—H180.9300
O4—C121.378 (4)C19—C201.375 (5)
O4—C141.432 (3)C19—H190.9300
O5—C151.268 (3)C20—H200.9300
O6—C151.235 (4)C21—C221.368 (5)
O7—C261.283 (4)C21—H210.9300
O8—C261.223 (3)C22—C231.361 (6)
O9—C281.371 (4)C22—H220.9300
O9—C271.425 (3)C23—C241.373 (5)
O10—C321.382 (3)C23—H230.9300
O10—C341.423 (4)C24—C251.366 (5)
O11—C351.254 (5)C24—H240.9300
O11—Cu3ii1.931 (10)C25—H250.9300
O12—C351.233 (5)C26—C271.514 (4)
O1w—H1w10.84 (1)C27—H27a0.9700
O1w—H1w20.85 (1)C27—H27b0.9700
O2w—H2w10.85 (1)C28—C331.393 (4)
O2w—H2w20.85 (1)C28—C291.391 (5)
O3w—H3w10.86 (1)C29—C301.375 (5)
O3w—H3w20.85 (1)C29—H290.9300
O4w—H4w10.86 (1)C30—C311.378 (5)
O4w—H4w20.86 (1)C30—H300.9300
O5w—H5w10.86 (1)C31—C321.386 (5)
O5w—H5w20.86 (1)C31—H310.9300
O6w—H6w10.86 (1)C32—C331.374 (5)
O6w—H6w20.86 (1)C33—H330.9300
N1—C51.306 (6)C34—C351.515 (4)
N1—C11.328 (5)C34—H34a0.9700
N1—Cu1i2.156 (4)C34—H34b0.9700
N2—C201.333 (4)C36—C371.385 (5)
N2—C161.333 (4)C36—H360.9300
N3—C251.332 (4)C37—C381.342 (6)
N3—C211.336 (4)C37—H370.9300
N4—C401.310 (5)C38—C391.369 (6)
N4—C361.323 (5)C38—H380.9300
N4—Cu3ii2.173 (9)C39—C401.373 (6)
C1—C21.375 (5)C39—H390.9300
C1—H10.9300C40—H400.9300
C2—C31.345 (7)
O1—Cu1—O1i149.2 (1)H7a—C7—H7b107.6
O1—Cu1—O1w96.6 (2)C13—C8—C9120.9 (3)
O1—Cu1—N192.6 (2)C13—C8—O3123.9 (3)
O1—Cu1—N1i85.9 (2)C9—C8—O3115.2 (3)
O1i—Cu1—N183.9 (1)C10—C9—C8118.6 (3)
O1i—Cu1—N1i82.1 (1)C10—C9—H9120.7
O1i—Cu1—O1w114.0 (2)C8—C9—H9120.7
O1w—Cu1—N1105.4 (2)C9—C10—C11121.8 (3)
O1w—Cu1—N1i105.0 (2)C9—C10—H10119.1
N1—Cu1—N1i149.6 (1)C11—C10—H10119.1
O1—Cu1'—O1i180C12—C11—C10118.5 (3)
O1—Cu1'—N191.1 (1)C12—C11—H11120.7
O1—Cu1'—N1i88.9 (1)C10—C11—H11120.7
O1i—Cu1'—N188.9 (1)C11—C12—O4124.9 (3)
O1i—Cu1'—N1i91.1 (1)C11—C12—C13120.9 (3)
N1—Cu1'—N1i180O4—C12—C13114.2 (3)
O5—Cu2—O7170.4 (1)C8—C13—C12119.2 (3)
O5—Cu2—N291.5 (1)C8—C13—H13120.4
O5—Cu2—N387.5 (1)C12—C13—H13120.4
O5—Cu2—O2w97.3 (1)O4—C14—C15112.6 (2)
O7—Cu2—N289.9 (1)O4—C14—H14a109.1
O7—Cu2—N389.8 (1)C15—C14—H14a109.1
O7—Cu2—O2w92.2 (1)O4—C14—H14b109.1
O2w—Cu2—N292.7 (1)C15—C14—H14b109.1
O2w—Cu2—N395.5 (1)H14a—C14—H14b107.8
N2—Cu2—N3171.8 (1)O6—C15—O5126.4 (3)
O11—Cu3—O11ii150.9 (3)O6—C15—C14119.0 (3)
O11—Cu3—O3w110.1 (4)O5—C15—C14114.6 (3)
O11—Cu3—N486.3 (3)N2—C16—C17122.3 (4)
O11—Cu3—N4ii82.4 (3)N2—C16—H16118.9
O11ii—Cu3—N492.5 (4)C17—C16—H16118.9
O11ii—Cu3—N4ii85.2 (4)C18—C17—C16119.3 (4)
O11ii—Cu3—O3w98.3 (3)C18—C17—H17120.3
O3w—Cu3—N4105.1 (3)C16—C17—H17120.3
O3w—Cu3—N4ii103.0 (3)C17—C18—C19118.8 (4)
N4—Cu3—N4ii151.9 (3)C17—C18—H18120.6
O11—Cu3'—O11ii180C19—C18—H18120.6
O11—Cu3'—N489.3 (1)C18—C19—C20119.2 (4)
O11—Cu3'—N4ii90.7 (1)C18—C19—H19120.4
O11ii—Cu3'—N490.7 (1)C20—C19—H19120.4
O11ii—Cu3'—N4ii89.3 (1)N2—C20—C19122.4 (3)
N4—Cu3'—N4ii180N2—C20—H20118.8
C6—O1—Cu1134.9 (3)C19—C20—H20118.8
C6—O1—Cu1'119.3 (3)N3—C21—C22122.5 (4)
C6—O1—Cu1i105.3 (3)N3—C21—H21118.7
Cu1—O1—Cu1i30.85 (11)C22—C21—H21118.7
C8—O3—C7118.1 (3)C23—C22—C21119.3 (4)
C12—O4—C14117.8 (3)C23—C22—H22120.3
C15—O5—Cu2124.2 (2)C21—C22—H22120.3
C26—O7—Cu2116.21 (18)C22—C23—C24118.3 (4)
C28—O9—C27116.6 (3)C22—C23—H23120.8
C32—O10—C34117.0 (3)C24—C23—H23120.8
C35—O11—Cu3ii137.0 (3)C25—C24—C23119.8 (4)
C35—O11—Cu3'123.2 (3)C25—C24—H24120.1
C35—O11—Cu3110.3 (3)C23—C24—H24120.1
Cu1—O1w—H1w187 (3)N3—C25—C24122.0 (3)
Cu1—O1w—H1w284 (3)N3—C25—H25119.0
H1w1—O1w—H1w2110.6 (18)C24—C25—H25119.0
Cu2—O2w—H2w1132 (2)O8—C26—O7125.2 (3)
Cu2—O2w—H2w2108 (2)O8—C26—C27120.5 (3)
H2w1—O2w—H2w2109.1 (17)O7—C26—C27114.3 (3)
Cu3—O3w—H3w1102 (3)O9—C27—C26113.3 (2)
Cu3—O3w—H3w2111 (3)O9—C27—H27a108.9
H3w1—O3w—H3w2108.4 (17)C26—C27—H27a108.9
H4w1—O4w—H4w2108.0 (17)O9—C27—H27b108.9
H5w1—O5w—H5w2107.7 (16)C26—C27—H27b108.9
H6w1—O6w—H6w2107.7 (17)H27a—C27—H27b107.7
C5—N1—C1117.5 (3)O9—C28—C33114.6 (3)
C5—N1—Cu1108.0 (3)O9—C28—C29124.6 (3)
C1—N1—Cu1133.8 (3)C33—C28—C29120.9 (3)
C5—N1—Cu1'122.0 (3)C30—C29—C28118.3 (3)
C1—N1—Cu1'120.5 (3)C30—C29—H29120.8
C5—N1—Cu1i134.3 (3)C28—C29—H29120.8
C1—N1—Cu1i107.6 (3)C29—C30—C31121.6 (3)
C20—N2—C16118.1 (3)C29—C30—H30119.2
C20—N2—Cu2121.6 (2)C31—C30—H30119.2
C16—N2—Cu2120.3 (3)C30—C31—C32119.4 (3)
C25—N3—C21118.0 (3)C30—C31—H31120.3
C25—N3—Cu2121.7 (2)C32—C31—H31120.3
C21—N3—Cu2120.3 (2)C33—C32—O10124.2 (3)
C40—N4—C36118.1 (3)C33—C32—C31120.3 (3)
C40—N4—Cu3108.6 (3)O10—C32—C31115.4 (3)
C36—N4—Cu3132.5 (3)C32—C33—C28119.4 (3)
C40—N4—Cu3'121.2 (2)C32—C33—H33120.3
C36—N4—Cu3'120.7 (3)C28—C33—H33120.3
C40—N4—Cu3ii132.0 (3)O10—C34—C35113.2 (3)
C36—N4—Cu3ii109.4 (3)O10—C34—H34a108.9
N1—C1—C2122.5 (5)C35—C34—H34a108.9
N1—C1—H1118.8O10—C34—H34b108.9
C2—C1—H1118.8C35—C34—H34b108.9
C3—C2—C1119.2 (4)H34a—C34—H34b107.8
C3—C2—H2120.4O12—C35—O11128.6 (4)
C1—C2—H2120.4O12—C35—C34118.3 (4)
C2—C3—C4118.8 (4)O11—C35—C34113.1 (4)
C2—C3—H3120.6N4—C36—C37121.5 (4)
C4—C3—H3120.6N4—C36—H36119.3
C5—C4—C3118.7 (5)C37—C36—H36119.3
C5—C4—H4120.7C38—C37—C36120.2 (4)
C3—C4—H4120.7C38—C37—H37119.9
N1—C5—C4123.4 (4)C36—C37—H37119.9
N1—C5—H5118.3C37—C38—C39118.3 (4)
C4—C5—H5118.3C37—C38—H38120.9
O2—C6—O1127.6 (4)C39—C38—H38120.9
O2—C6—C7119.3 (4)C38—C39—C40118.7 (4)
O1—C6—C7113.1 (4)C38—C39—H39120.6
O3—C7—C6114.8 (3)C40—C39—H39120.6
O3—C7—H7a108.6N4—C40—C39123.2 (4)
C6—C7—H7a108.6N4—C40—H40118.4
O3—C7—H7b108.6C39—C40—H40118.4
C6—C7—H7b108.6
N1—Cu1—O1—C662.6 (4)O11—Cu3'—N4—Cu3100.2 (11)
O1i—Cu1—O1—C619.9 (5)O11ii—Cu3'—N4—Cu3ii100.2 (10)
N1i—Cu1—O1—C687.0 (4)O11—Cu3'—N4—Cu3ii79.8 (10)
O1w—Cu1—O1—C6168.4 (3)C5—N1—C1—C22.3 (7)
N1—Cu1—O1—Cu1'82.4 (3)Cu1—N1—C1—C2167.0 (4)
O1i—Cu1—O1—Cu1'0.000 (1)Cu1'—N1—C1—C2177.8 (4)
N1i—Cu1—O1—Cu1'67.1 (3)Cu1i—N1—C1—C2174.7 (4)
O1w—Cu1—O1—Cu1'171.7 (3)N1—C1—C2—C30.7 (8)
N1—Cu1—O1—Cu1i82.4 (3)C1—C2—C3—C41.4 (9)
O1i—Cu1—O1—Cu1i0.0C2—C3—C4—C51.9 (9)
N1i—Cu1—O1—Cu1i67.1 (3)C1—N1—C5—C41.7 (8)
O1w—Cu1—O1—Cu1i171.7 (3)Cu1—N1—C5—C4170.2 (5)
N1—Cu1'—O1—C682.8 (3)Cu1'—N1—C5—C4178.4 (4)
N1i—Cu1'—O1—C697.2 (3)Cu1i—N1—C5—C4171.5 (4)
N1—Cu1'—O1—Cu181.1 (3)C3—C4—C5—N10.4 (9)
N1i—Cu1'—O1—Cu198.9 (3)Cu1—O1—C6—O22.2 (6)
N1—Cu1'—O1—Cu1i98.9 (3)Cu1'—O1—C6—O24.1 (5)
N1i—Cu1'—O1—Cu1i81.1 (3)Cu1i—O1—C6—O28.2 (4)
N2—Cu2—O5—C15114.4 (3)Cu1—O1—C6—C7180.0 (2)
N3—Cu2—O5—C1573.7 (3)Cu1'—O1—C6—C7173.72 (19)
O2w—Cu2—O5—C1521.4 (3)Cu1i—O1—C6—C7169.6 (2)
N2—Cu2—O7—C2679.8 (2)C8—O3—C7—C678.0 (4)
N3—Cu2—O7—C2692.0 (2)O2—C6—C7—O318.7 (4)
O2w—Cu2—O7—C26172.5 (2)O1—C6—C7—O3163.3 (3)
N4—Cu3'—O11—C35100.3 (3)C7—O3—C8—C137.5 (5)
N4ii—Cu3'—O11—C3579.7 (3)C7—O3—C8—C9171.9 (3)
N4—Cu3'—O11—Cu3ii102.3 (10)C13—C8—C9—C101.6 (5)
N4ii—Cu3'—O11—Cu3ii77.7 (10)O3—C8—C9—C10177.8 (3)
N4—Cu3'—O11—Cu377.7 (10)C8—C9—C10—C110.9 (5)
N4ii—Cu3'—O11—Cu3102.3 (10)C9—C10—C11—C120.6 (5)
O11ii—Cu3—O11—C35159.9 (9)C10—C11—C12—O4177.2 (3)
N4—Cu3—O11—C35111.5 (3)C10—C11—C12—C131.5 (5)
N4ii—Cu3—O11—C3594.4 (3)C14—O4—C12—C1112.4 (5)
O3w—Cu3—O11—C356.7 (5)C14—O4—C12—C13168.8 (3)
O11ii—Cu3—O11—Cu3ii0.000 (3)C9—C8—C13—C120.8 (5)
N4—Cu3—O11—Cu3ii88.6 (10)O3—C8—C13—C12178.6 (3)
N4ii—Cu3—O11—Cu3ii65.5 (9)C11—C12—C13—C80.8 (5)
O3w—Cu3—O11—Cu3ii166.6 (13)O4—C12—C13—C8178.0 (3)
O11ii—Cu3—O11—Cu3'0.000 (2)C12—O4—C14—C1571.0 (4)
N4—Cu3—O11—Cu3'88.6 (10)Cu2—O5—C15—O614.2 (5)
N4ii—Cu3—O11—Cu3'65.5 (9)Cu2—O5—C15—C14166.9 (2)
O3w—Cu3—O11—Cu3'166.6 (13)O4—C14—C15—O68.8 (5)
O1—Cu1—N1—C567.4 (4)O4—C14—C15—O5172.1 (3)
O1i—Cu1—N1—C5143.3 (4)C20—N2—C16—C170.3 (5)
N1i—Cu1—N1—C5153.6 (4)Cu2—N2—C16—C17178.5 (3)
O1w—Cu1—N1—C530.1 (4)N2—C16—C17—C180.3 (6)
O1—Cu1—N1—C1122.6 (5)C16—C17—C18—C190.2 (6)
O1i—Cu1—N1—C126.6 (5)C17—C18—C19—C200.1 (6)
N1i—Cu1—N1—C136.4 (6)C16—N2—C20—C190.2 (5)
O1w—Cu1—N1—C1139.9 (5)Cu2—N2—C20—C19178.6 (3)
O1—Cu1—N1—Cu1'86.2 (3)C18—C19—C20—N20.2 (6)
O1i—Cu1—N1—Cu1'63.0 (3)C25—N3—C21—C222.3 (5)
N1i—Cu1—N1—Cu1'0.0Cu2—N3—C21—C22175.6 (3)
O1w—Cu1—N1—Cu1'176.3 (4)N3—C21—C22—C231.7 (6)
O1—Cu1—N1—Cu1i86.2 (3)C21—C22—C23—C240.1 (6)
O1i—Cu1—N1—Cu1i63.0 (3)C22—C23—C24—C251.1 (6)
N1i—Cu1—N1—Cu1i0.0C21—N3—C25—C241.2 (5)
O1w—Cu1—N1—Cu1i176.3 (4)Cu2—N3—C25—C24176.6 (2)
O1i—Cu1'—N1—C5133.1 (4)C23—C24—C25—N30.4 (5)
O1—Cu1'—N1—C546.9 (4)Cu2—O7—C26—O82.7 (4)
O1i—Cu1'—N1—C146.9 (4)Cu2—O7—C26—C27175.6 (2)
O1—Cu1'—N1—C1133.1 (4)C28—O9—C27—C2670.9 (4)
O1i—Cu1'—N1—Cu1103.3 (3)O8—C26—C27—O923.5 (5)
O1—Cu1'—N1—Cu176.7 (3)O7—C26—C27—O9158.1 (3)
O1i—Cu1'—N1—Cu1i76.7 (3)C27—O9—C28—C33178.8 (3)
O1—Cu1'—N1—Cu1i103.3 (3)C27—O9—C28—C290.1 (5)
O5—Cu2—N2—C20133.0 (3)O9—C28—C29—C30178.1 (3)
O7—Cu2—N2—C2056.5 (3)C33—C28—C29—C300.6 (5)
O2w—Cu2—N2—C2035.6 (3)C28—C29—C30—C310.4 (6)
O5—Cu2—N2—C1648.2 (3)C29—C30—C31—C320.6 (6)
O7—Cu2—N2—C16122.3 (3)C34—O10—C32—C3315.8 (5)
O2w—Cu2—N2—C16145.6 (3)C34—O10—C32—C31165.6 (3)
O5—Cu2—N3—C2551.1 (2)C30—C31—C32—C330.9 (5)
O7—Cu2—N3—C25119.6 (2)C30—C31—C32—O10177.8 (3)
O2w—Cu2—N3—C25148.2 (2)O10—C32—C33—C28177.6 (3)
O5—Cu2—N3—C21126.7 (2)C31—C32—C33—C281.0 (5)
O7—Cu2—N3—C2162.5 (2)O9—C28—C33—C32177.9 (3)
O2w—Cu2—N3—C2129.6 (3)C29—C28—C33—C320.9 (5)
O11ii—Cu3—N4—C4065.8 (4)C32—O10—C34—C3569.9 (4)
O11—Cu3—N4—C40143.3 (4)Cu3ii—O11—C35—O126.3 (7)
N4ii—Cu3—N4—C40150.3 (10)Cu3'—O11—C35—O122.2 (5)
O3w—Cu3—N4—C4033.5 (5)Cu3—O11—C35—O127.9 (5)
O11ii—Cu3—N4—C36125.1 (5)Cu3ii—O11—C35—C34174.6 (4)
O11—Cu3—N4—C3625.8 (6)Cu3'—O11—C35—C34176.9 (2)
N4ii—Cu3—N4—C3640.6 (13)Cu3—O11—C35—C34171.3 (3)
O3w—Cu3—N4—C36135.6 (4)O10—C34—C35—O1219.4 (5)
O11ii—Cu3—N4—Cu3'84.5 (10)O10—C34—C35—O11161.4 (3)
O11—Cu3—N4—Cu3'66.4 (9)C40—N4—C36—C372.1 (7)
N4ii—Cu3—N4—Cu3'0.000 (3)Cu3—N4—C36—C37166.2 (5)
O3w—Cu3—N4—Cu3'176.2 (13)Cu3'—N4—C36—C37177.3 (4)
O11ii—Cu3—N4—Cu3ii84.5 (10)Cu3ii—N4—C36—C37174.8 (5)
O11—Cu3—N4—Cu3ii66.4 (9)N4—C36—C37—C380.3 (8)
N4ii—Cu3—N4—Cu3ii0.000 (2)C36—C37—C38—C391.0 (9)
O3w—Cu3—N4—Cu3ii176.2 (13)C37—C38—C39—C400.5 (9)
O11ii—Cu3'—N4—C4046.5 (4)C36—N4—C40—C392.6 (8)
O11—Cu3'—N4—C40133.5 (4)Cu3—N4—C40—C39168.3 (5)
O11ii—Cu3'—N4—C36134.1 (3)Cu3'—N4—C40—C39176.8 (4)
O11—Cu3'—N4—C3645.9 (3)Cu3ii—N4—C40—C39173.4 (5)
O11ii—Cu3'—N4—Cu379.8 (11)C38—C39—C40—N41.3 (9)
Symmetry codes: (i) x, y+2, z; (ii) x+3, y+1, z+2.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1w—H1w2···O2i0.85 (1)2.02 (3)2.792 (5)151 (5)
O1w—H1w2···O12iii0.85 (1)2.83 (5)3.166 (5)106 (4)
O2w—H2w2···O60.85 (1)1.95 (2)2.663 (4)140 (3)
O2w—H2w1···O4w0.85 (1)1.90 (1)2.741 (4)172 (5)
O3w—H3w2···O3iv0.85 (1)2.67 (4)3.189 (5)121 (4)
O3w—H3w1···O120.86 (1)2.04 (3)2.722 (4)136 (4)
O4w—H4w2···O6v0.86 (1)2.17 (2)2.919 (4)146 (4)
O4w—H4w1···O5w0.86 (1)2.02 (2)2.812 (4)154 (5)
O5w—H5w1···O1v0.86 (1)2.34 (4)2.982 (5)132 (4)
O5w—H5w2···O70.86 (1)1.99 (2)2.830 (3)165 (5)
O6w—H6w1···O80.86 (1)2.05 (2)2.889 (4)165 (6)
O6w—H6w2···O9vi0.86 (1)2.52 (3)3.146 (4)131 (4)
Symmetry codes: (i) x, y+2, z; (iii) x+2, y+2, z+1; (iv) x+2, y, z+1; (v) x+1, y+2, z+1; (vi) x+2, y+1, z+1.
 

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