Crystal structure of μ-4-oxidobenzoato-κ²O¹:O⁴-bis­[bis­(1,10-phenanthroline-κ²N,N′)copper(II)] bis­(4-hy­droxy­benzoate) 7.5-hydrate

In the hydrated complex composed of dinuclear Cu^II complex cations, uncoordinated 4-hy­droxy­benzoate anions and water mol­ecules of crystallization, the Cu^II ions are bridged by a 4-oxidobenzoate ligand, each metal ion is five-coordinated by two chelated 1,10-phenanthroline (phen) mol­ecules and one anion O atom in distorted trigonal bipyramid geometry.

Key indicators

• Single-crystal X-ray study
• T = 296 K
• Mean [sigma](C-C) = 0.008 Å
• H-atom completeness 92%
• Disorder in solvent or counterion
• R factor = 0.067
• wR factor = 0.201
• Data-to-parameter ratio = 13.5

checkCIF/PLATON results

No syntax errors found



Alert level B
PLAT306_ALERT_2_B Isolated Oxygen Atom (H-atoms Missing ?) .......        O6W Check
PLAT306_ALERT_2_B Isolated Oxygen Atom (H-atoms Missing ?) .......        O7W Check
PLAT417_ALERT_2_B Short Inter D-H..H-D       H2B    ..  H63     ..       2.05 Ang.
PLAT430_ALERT_2_B Short Inter D...A Contact  O6W    ..  O7W     ..       2.73 Ang.
PLAT430_ALERT_2_B Short Inter D...A Contact  O7W    ..  O52     ..       2.74 Ang.
PLAT430_ALERT_2_B Short Inter D...A Contact  O7W    ..  O71     ..       2.84 Ang.
PLAT910_ALERT_3_B Missing # of FCF Reflection(s) Below Theta(Min)          25 Note

Alert level C
PLAT041_ALERT_1_C Calc. and Reported SumFormula    Strings  Differ     Please Check
PLAT043_ALERT_1_C Calculated and Reported Mol. Weight Differ by ..      10.02 Check
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)...     Please Check
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C51    --  C57     ..        5.5 s.u.
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C71    --  C76     ..        5.3 s.u.
PLAT234_ALERT_4_C Large Hirshfeld Difference O73    --  C74     ..       0.19 Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference C73    --  C74     ..       0.19 Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference C74    --  C75     ..       0.17 Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference C75    --  C76     ..       0.21 Ang.
PLAT241_ALERT_2_C High   'MainMol' Ueq as Compared to Neighbors of        O52 Check
PLAT242_ALERT_2_C Low    'MainMol' Ueq as Compared to Neighbors of        C74 Check
PLAT341_ALERT_3_C Low Bond Precision on  C-C Bonds ...............    0.00845 Ang.
PLAT355_ALERT_3_C Long    O-H (X0.82,N0.98A)  O4W    -   H4A    ..       1.01 Ang.
PLAT905_ALERT_3_C Negative K value in the Analysis of Variance ...     -0.439 Report
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.600         34 Report
PLAT975_ALERT_2_C Check Calcd Residual Density  0.73A From     O8W       0.58 eA-3
PLAT975_ALERT_2_C Check Calcd Residual Density  1.02A From     O6W       0.56 eA-3
PLAT978_ALERT_2_C Number C-C Bonds with Positive Residual Density           0 Note

Alert level G
FORMU01_ALERT_2_G  There is a discrepancy between the atom counts in the
            _chemical_formula_sum and the formula from the _atom_site* data.
            Atom count from _chemical_formula_sum:C69 H61 Cu2 N8 O16.5
            Atom count from the _atom_site data:  C69 H56 Cu2 N8 O16.5
CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected.
CELLZ01_ALERT_1_G WARNING: H atoms missing from atom site list. Is this intentional?
           From the CIF: _cell_formula_units_Z    4
           From the CIF: _chemical_formula_sum  C69 H61 Cu2 N8 O16.50
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           C        276.00    276.00    0.00
           H        244.00    224.00   20.00
           Cu         8.00      8.00    0.00
           N         32.00     32.00    0.00
           O         66.00     66.00    0.00
PLAT005_ALERT_5_G No Embedded Refinement Details found  in the CIF     Please Do !
PLAT007_ALERT_5_G Number of Unrefined Donor-H Atoms ..............         12 Report
PLAT042_ALERT_1_G Calc. and Reported MoietyFormula Strings  Differ     Please Check
PLAT045_ALERT_1_G Calculated and Reported Z Differ by a Factor ...       0.50 Check
PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT  Unusually Large       7.02 Why ?
PLAT093_ALERT_1_G No s.u.'s on H-positions, Refinement Reported as      mixed Check
PLAT300_ALERT_4_G Atom Site Occupancy of *O8W    is Constrained at        0.5 Check
PLAT302_ALERT_4_G Anion/Solvent Disorder ............ Percentage =          7 Note
PLAT304_ALERT_4_G Non-Integer Number of Atoms (   0.50) in Resd. #         11 Check
PLAT309_ALERT_2_G Single Bonded Oxygen (C-O > 1.3 Ang) ...........        O72 Check
PLAT311_ALERT_2_G Isolated Disordered Oxygen Atom (No H's ?) .....        O8W Check
PLAT794_ALERT_5_G Tentative Bond Valency for Cu1     (II)    .....       2.25 Note
PLAT794_ALERT_5_G Tentative Bond Valency for Cu2     (II)    .....       2.14 Note
PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L=  0.600          2 Note

   0 ALERT level A = Most likely a serious problem - resolve or explain
   7 ALERT level B = A potentially serious problem, consider carefully
  18 ALERT level C = Check. Ensure it is not caused by an omission or oversight
  17 ALERT level G = General information/check it is not something unexpected

   8 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  17 ALERT type 2 Indicator that the structure model may be wrong or deficient
   5 ALERT type 3 Indicator that the structure quality may be low
   8 ALERT type 4 Improvement, methodology, query or suggestion
   4 ALERT type 5 Informative message, check

---

Computing details

Data collection: CrysAlis PRO (Agilent, 2014); cell refinement: CrysAlis PRO (Agilent, 2014); data reduction: CrysAlis PRO (Agilent, 2014); program(s) used to solve structure: SIR92 (Altomare et al., 1994); program(s) used to refine structure: SHELXL2014 (Sheldrick, 2015); molecular graphics: ORTEP-3 for Windows (Farrugia, 2012); software used to prepare material for publication: WinGX (Farrugia, 2012).

µ-4-Oxidobenzoato-κ²O¹:O⁴-bis[bis(1,10-phenanthroline-κ²N,N')copper(II)] bis(4-hydroxybenzoate) 7.5-hydrate

Crystal data

[Cu2(C7H4O3)(C12H8N2)4](C7H5O3)2·7.5H2O	F(000) = 2884
Mr = 1393.33	Dx = 1.454 Mg m^−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71073 Å
a = 22.6830 (11) Å	Cell parameters from 5425 reflections
b = 16.6644 (6) Å	θ = 3.2–29.4°
c = 16.8388 (6) Å	µ = 0.75 mm^−1
β = 91.026 (3)°	T = 296 K
V = 6364.0 (4) Å^3	Block, dark green
Z = 4	0.45 × 0.40 × 0.30 mm

Data collection

Xcalibur Atlas Gemini ultra diffractometer	11598 independent reflections
Radiation source: Enhance (Mo) X-ray Source	7651 reflections with I > 2σ(I)
Detector resolution: 10.3592 pixels mm^-1	Rint = 0.048
ω scans	θmax = 25.4°, θmin = 3.2°
Absorption correction: multi-scan (CrysAlis PRO; Agilent, 2014)	h = −27→24
Tmin = 0.929, Tmax = 1.000	k = −16→20
27049 measured reflections	l = −16→20

Refinement

Refinement on F^2	0 restraints
Least-squares matrix: full	Hydrogen site location: mixed
R[F^2 > 2σ(F^2)] = 0.067	H atoms treated by a mixture of independent and constrained refinement
wR(F^2) = 0.201	w = 1/[σ^2(Fo^2) + (0.0916P)^2 + 7.0203P] where P = (Fo^2 + 2Fc^2)/3
S = 1.03	(Δ/σ)max < 0.001
11598 reflections	Δρmax = 0.90 e Å^−3
861 parameters	Δρmin = −0.56 e Å^−3

Special details

Experimental. Absorption correction: CrysAlis PRO, Agilent Technologies, Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET) (compiled May 16 2011,17:55:39) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.

Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
Cu1	0.28079 (2)	0.31771 (3)	0.36174 (3)	0.03912 (18)
Cu2	0.21227 (3)	−0.25364 (4)	0.35545 (3)	0.04569 (19)
O51	0.25057 (16)	−0.1490 (2)	0.3772 (2)	0.0555 (9)
O52	0.16596 (18)	−0.0964 (2)	0.3379 (2)	0.0705 (11)
O53	0.32159 (14)	0.21783 (19)	0.34046 (17)	0.0449 (8)
C51	0.2467 (2)	−0.0085 (3)	0.3632 (3)	0.0442 (11)
C52	0.2127 (2)	0.0605 (3)	0.3706 (3)	0.0453 (11)
H52	0.1723	0.0554	0.3776	0.054*
C53	0.2368 (2)	0.1362 (3)	0.3678 (2)	0.0423 (11)
H53	0.2130	0.1807	0.3762	0.051*
C54	0.2969 (2)	0.1473 (3)	0.3527 (2)	0.0403 (11)
C55	0.3326 (2)	0.0770 (3)	0.3476 (3)	0.0450 (11)
H55	0.3729	0.0818	0.3403	0.054*
C56	0.3070 (2)	0.0013 (3)	0.3535 (3)	0.0474 (12)
H56	0.3310	−0.0439	0.3509	0.057*
C57	0.2179 (2)	−0.0904 (3)	0.3594 (2)	0.0468 (12)
N1	0.30647 (16)	0.3111 (2)	0.4759 (2)	0.0388 (9)
N2	0.21591 (17)	0.3878 (2)	0.4091 (2)	0.0425 (9)
N3	0.25177 (17)	0.3299 (2)	0.2478 (2)	0.0416 (9)
N4	0.34316 (17)	0.4048 (2)	0.3191 (2)	0.0409 (9)
N5	0.15784 (18)	−0.2504 (2)	0.4483 (2)	0.0439 (9)
N6	0.2601 (2)	−0.3322 (2)	0.4393 (2)	0.0531 (11)
N7	0.26698 (18)	−0.2714 (2)	0.2643 (2)	0.0471 (10)
N8	0.15934 (19)	−0.3302 (2)	0.2877 (2)	0.0475 (10)
C1	0.3531 (2)	0.2736 (3)	0.5068 (3)	0.0452 (11)
H1	0.3779	0.2456	0.4732	0.054*
C2	0.3660 (2)	0.2747 (3)	0.5880 (3)	0.0480 (12)
H2	0.3990	0.2477	0.6079	0.058*
C3	0.3305 (2)	0.3153 (3)	0.6377 (3)	0.0517 (13)
H3	0.3391	0.3161	0.6919	0.062*
C4	0.2808 (2)	0.3563 (3)	0.6076 (3)	0.0454 (11)
C5	0.2391 (3)	0.3988 (3)	0.6544 (3)	0.0596 (15)
H5	0.2452	0.4020	0.7091	0.071*
C6	0.1913 (3)	0.4342 (3)	0.6214 (3)	0.0579 (14)
H6	0.1642	0.4593	0.6539	0.069*
C7	0.1815 (2)	0.4341 (3)	0.5370 (3)	0.0477 (12)
C8	0.1348 (2)	0.4741 (3)	0.4984 (4)	0.0622 (15)
H8	0.1073	0.5028	0.5273	0.075*
C9	0.1304 (3)	0.4703 (4)	0.4179 (4)	0.0681 (16)
H9	0.0999	0.4970	0.3913	0.082*
C10	0.1714 (2)	0.4265 (3)	0.3746 (3)	0.0560 (13)
H10	0.1673	0.4244	0.3196	0.067*
C11	0.2211 (2)	0.3924 (3)	0.4898 (3)	0.0389 (10)
C12	0.2711 (2)	0.3523 (3)	0.5256 (2)	0.0380 (10)
C13	0.2056 (2)	0.2941 (3)	0.2141 (3)	0.0513 (12)
H13	0.1817	0.2621	0.2453	0.062*
C14	0.1915 (3)	0.3025 (4)	0.1335 (3)	0.0605 (14)
H14	0.1587	0.2767	0.1116	0.073*
C15	0.2262 (3)	0.3486 (4)	0.0876 (3)	0.0611 (15)
H15	0.2168	0.3551	0.0340	0.073*
C16	0.2755 (2)	0.3862 (3)	0.1196 (3)	0.0510 (13)
C17	0.3165 (3)	0.4348 (4)	0.0758 (3)	0.0648 (16)
H17	0.3104	0.4412	0.0214	0.078*
C18	0.3629 (3)	0.4709 (4)	0.1108 (3)	0.0683 (17)
H18	0.3889	0.5004	0.0801	0.082*
C19	0.3732 (2)	0.4649 (3)	0.1948 (3)	0.0546 (13)
C20	0.4194 (3)	0.5043 (3)	0.2362 (4)	0.0666 (16)
H20	0.4452	0.5376	0.2093	0.080*
C21	0.4259 (2)	0.4930 (3)	0.3147 (4)	0.0627 (15)
H21	0.4561	0.5189	0.3426	0.075*
C22	0.3875 (2)	0.4429 (3)	0.3546 (3)	0.0509 (12)
H22	0.3933	0.4357	0.4089	0.061*
C23	0.3358 (2)	0.4162 (3)	0.2396 (3)	0.0416 (11)
C24	0.2863 (2)	0.3766 (3)	0.2021 (2)	0.0422 (11)
C25	0.1075 (2)	−0.2109 (3)	0.4523 (3)	0.0552 (13)
H25	0.0948	−0.1815	0.4083	0.066*
C26	0.0724 (3)	−0.2114 (4)	0.5202 (3)	0.0637 (15)
H26	0.0372	−0.1828	0.5208	0.076*
C27	0.0901 (3)	−0.2538 (4)	0.5846 (3)	0.0639 (16)
H27	0.0671	−0.2548	0.6297	0.077*
C28	0.1432 (3)	−0.2959 (3)	0.5833 (3)	0.0558 (14)
C29	0.1664 (3)	−0.3405 (4)	0.6497 (3)	0.0697 (18)
H29	0.1449	−0.3437	0.6960	0.084*
C30	0.2190 (4)	−0.3780 (4)	0.6459 (3)	0.0734 (19)
H30	0.2337	−0.4047	0.6906	0.088*
C31	0.2526 (3)	−0.3777 (3)	0.5754 (3)	0.0567 (14)
C32	0.3070 (3)	−0.4161 (4)	0.5678 (4)	0.079 (2)
H32	0.3233	−0.4443	0.6106	0.095*
C33	0.3362 (3)	−0.4122 (4)	0.4980 (5)	0.082 (2)
H33	0.3725	−0.4374	0.4925	0.098*
C34	0.3107 (3)	−0.3700 (4)	0.4355 (4)	0.0733 (17)
H34	0.3307	−0.3684	0.3878	0.088*
C35	0.2311 (2)	−0.3354 (3)	0.5093 (3)	0.0482 (12)
C36	0.1758 (2)	−0.2933 (3)	0.5137 (3)	0.0470 (12)
C37	0.3202 (2)	−0.2411 (3)	0.2541 (3)	0.0568 (14)
H37	0.3362	−0.2074	0.2929	0.068*
C38	0.3530 (3)	−0.2579 (4)	0.1875 (4)	0.0665 (16)
H38	0.3904	−0.2359	0.1826	0.080*
C39	0.3308 (3)	−0.3062 (4)	0.1292 (4)	0.0655 (15)
H39	0.3530	−0.3175	0.0847	0.079*
C40	0.2741 (3)	−0.3392 (3)	0.1368 (3)	0.0550 (13)
C41	0.2453 (3)	−0.3883 (3)	0.0788 (3)	0.0635 (15)
H41	0.2637	−0.3984	0.0309	0.076*
C42	0.1923 (3)	−0.4201 (4)	0.0919 (3)	0.0692 (17)
H42	0.1755	−0.4536	0.0536	0.083*
C43	0.1599 (3)	−0.4042 (3)	0.1637 (3)	0.0569 (14)
C44	0.1043 (3)	−0.4333 (4)	0.1801 (4)	0.0706 (17)
H44	0.0855	−0.4680	0.1447	0.085*
C45	0.0771 (3)	−0.4111 (4)	0.2480 (4)	0.0736 (18)
H45	0.0397	−0.4304	0.2594	0.088*
C46	0.1062 (2)	−0.3589 (3)	0.3002 (3)	0.0599 (14)
H46	0.0872	−0.3436	0.3462	0.072*
C47	0.1866 (2)	−0.3534 (3)	0.2202 (3)	0.0461 (11)
C48	0.2441 (2)	−0.3208 (3)	0.2068 (3)	0.0470 (12)
O61	0.51842 (17)	0.1737 (2)	−0.1530 (2)	0.0586 (9)
O62	0.5244 (2)	0.0993 (2)	−0.0439 (2)	0.0754 (12)
O63	0.5268 (2)	0.4457 (2)	0.1098 (2)	0.0846 (14)
H63	0.5352	0.4351	0.1561	0.127*
C61	0.5215 (2)	0.2393 (3)	−0.0278 (3)	0.0455 (11)
C62	0.5337 (3)	0.2353 (3)	0.0539 (3)	0.0571 (14)
H62	0.5405	0.1854	0.0771	0.068*
C63	0.5359 (3)	0.3023 (3)	0.1005 (3)	0.0603 (14)
H63A	0.5447	0.2980	0.1545	0.072*
C64	0.5248 (3)	0.3771 (3)	0.0665 (3)	0.0582 (14)
C65	0.5116 (3)	0.3817 (3)	−0.0132 (3)	0.0624 (15)
H65	0.5036	0.4314	−0.0361	0.075*
C66	0.5101 (3)	0.3140 (3)	−0.0599 (3)	0.0553 (13)
H66	0.5012	0.3186	−0.1138	0.066*
C67	0.5211 (2)	0.1660 (3)	−0.0794 (3)	0.0497 (12)
O73	0.0847 (3)	0.1727 (5)	0.4492 (4)	0.159 (3)
H73	0.0901	0.1240	0.4488	0.238*
O71	0.0240 (3)	0.3687 (4)	0.1367 (4)	0.135 (2)
O72	0.0528 (3)	0.2498 (4)	0.0767 (5)	0.125 (2)
C71	0.0508 (3)	0.2611 (5)	0.2203 (7)	0.104 (3)
C72	0.0645 (4)	0.1836 (6)	0.2302 (6)	0.110 (3)
H72	0.0674	0.1508	0.1858	0.132*
C73	0.0747 (4)	0.1501 (6)	0.3063 (6)	0.121 (3)
H71	0.0830	0.0956	0.3114	0.145*
C74	0.0723 (4)	0.1985 (6)	0.3739 (7)	0.110 (3)
C75	0.0613 (4)	0.2808 (7)	0.3649 (7)	0.118 (3)
H75	0.0622	0.3146	0.4089	0.141*
C76	0.0485 (4)	0.3131 (7)	0.2862 (6)	0.115 (3)
H76	0.0390	0.3670	0.2795	0.138*
C77	0.0414 (4)	0.2948 (7)	0.1392 (6)	0.109 (3)
O1W	0.42849 (17)	0.2505 (2)	0.2640 (2)	0.0635 (10)
O2W	0.5730 (2)	0.4352 (2)	0.2543 (2)	0.0740 (11)
O3W	0.4390 (2)	0.0531 (2)	0.0588 (3)	0.0781 (12)
O4W	0.4567 (2)	0.0978 (2)	0.2146 (2)	0.0856 (14)
O5W	−0.0116 (2)	0.1084 (3)	0.0453 (3)	0.0922 (14)
O6W	0.0242 (2)	0.5351 (3)	0.6151 (3)	0.1036 (16)
O7W	0.0604 (3)	0.5505 (5)	0.7698 (4)	0.153 (3)
O8W	0.0634 (10)	0.0074 (14)	0.4893 (13)	0.227 (8)*	0.5
H1A	0.3987	0.2333	0.3013	0.100*
H1B	0.4602	0.2736	0.2996	0.100*
H2A	0.5517	0.4018	0.2909	0.100*
H2B	0.5714	0.4851	0.2567	0.100*
H3A	0.4549	−0.0030	0.0576	0.100*
H3B	0.4725	0.0848	0.0377	0.100*
H4A	0.4564	0.1556	0.2317	0.100*
H4B	0.4475	0.0970	0.1650	0.100*
H5A	0.0137	0.1524	0.0598	0.100*
H5B	0.0042	0.0564	0.0602	0.100*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Cu1	0.0415 (3)	0.0474 (3)	0.0285 (3)	0.0009 (2)	−0.0005 (2)	−0.0004 (2)
Cu2	0.0418 (4)	0.0512 (4)	0.0442 (3)	−0.0054 (3)	0.0042 (3)	0.0018 (3)
O51	0.054 (2)	0.053 (2)	0.059 (2)	−0.0086 (18)	0.0087 (17)	−0.0072 (18)
O52	0.061 (3)	0.074 (3)	0.076 (3)	−0.020 (2)	−0.023 (2)	0.018 (2)
O53	0.049 (2)	0.0449 (18)	0.0413 (17)	−0.0024 (15)	0.0074 (14)	−0.0023 (15)
C51	0.052 (3)	0.046 (3)	0.034 (2)	−0.006 (2)	0.004 (2)	0.000 (2)
C52	0.039 (3)	0.060 (3)	0.038 (2)	−0.002 (2)	0.005 (2)	0.002 (2)
C53	0.044 (3)	0.049 (3)	0.035 (2)	0.001 (2)	0.0104 (19)	−0.002 (2)
C54	0.052 (3)	0.048 (3)	0.0215 (19)	−0.014 (2)	−0.0012 (18)	−0.0006 (19)
C55	0.037 (3)	0.050 (3)	0.047 (3)	−0.003 (2)	0.009 (2)	−0.006 (2)
C56	0.050 (3)	0.047 (3)	0.045 (3)	−0.001 (2)	0.006 (2)	−0.006 (2)
C57	0.048 (3)	0.070 (3)	0.023 (2)	−0.001 (3)	0.004 (2)	0.001 (2)
N1	0.037 (2)	0.049 (2)	0.0297 (18)	0.0019 (17)	−0.0010 (15)	−0.0002 (16)
N2	0.040 (2)	0.053 (2)	0.0348 (19)	0.0025 (18)	−0.0009 (16)	0.0042 (18)
N3	0.041 (2)	0.054 (2)	0.0300 (18)	0.0006 (18)	0.0007 (16)	−0.0032 (17)
N4	0.043 (2)	0.045 (2)	0.0343 (19)	−0.0016 (18)	−0.0009 (16)	0.0006 (17)
N5	0.038 (2)	0.050 (2)	0.044 (2)	−0.0034 (18)	0.0007 (17)	0.0018 (18)
N6	0.053 (3)	0.053 (2)	0.053 (2)	0.005 (2)	−0.001 (2)	0.004 (2)
N7	0.045 (2)	0.052 (2)	0.045 (2)	−0.0036 (19)	0.0054 (18)	0.0035 (19)
N8	0.049 (3)	0.046 (2)	0.048 (2)	−0.0048 (19)	−0.0017 (19)	0.0075 (19)
C1	0.042 (3)	0.048 (3)	0.045 (3)	0.004 (2)	−0.002 (2)	0.001 (2)
C2	0.041 (3)	0.056 (3)	0.047 (3)	−0.002 (2)	−0.009 (2)	0.007 (2)
C3	0.059 (3)	0.064 (3)	0.032 (2)	−0.009 (3)	−0.007 (2)	0.008 (2)
C4	0.055 (3)	0.048 (3)	0.033 (2)	−0.008 (2)	0.000 (2)	0.004 (2)
C5	0.085 (4)	0.063 (3)	0.031 (2)	0.000 (3)	0.012 (3)	−0.005 (2)
C6	0.067 (4)	0.054 (3)	0.053 (3)	0.006 (3)	0.023 (3)	−0.009 (3)
C7	0.048 (3)	0.048 (3)	0.048 (3)	0.000 (2)	0.012 (2)	0.001 (2)
C8	0.050 (3)	0.058 (3)	0.079 (4)	0.011 (3)	0.011 (3)	−0.004 (3)
C9	0.051 (4)	0.069 (4)	0.085 (4)	0.019 (3)	−0.008 (3)	0.002 (3)
C10	0.052 (3)	0.066 (3)	0.050 (3)	0.004 (3)	−0.008 (2)	0.005 (3)
C11	0.039 (3)	0.039 (2)	0.039 (2)	−0.003 (2)	0.0034 (19)	−0.003 (2)
C12	0.040 (3)	0.040 (2)	0.034 (2)	−0.005 (2)	0.0043 (19)	−0.003 (2)
C13	0.051 (3)	0.061 (3)	0.041 (3)	−0.008 (3)	−0.005 (2)	−0.006 (2)
C14	0.057 (4)	0.077 (4)	0.047 (3)	0.007 (3)	−0.013 (3)	−0.011 (3)
C15	0.071 (4)	0.079 (4)	0.033 (3)	0.016 (3)	−0.015 (3)	−0.005 (3)
C16	0.058 (3)	0.060 (3)	0.035 (2)	0.016 (3)	0.005 (2)	0.001 (2)
C17	0.085 (5)	0.071 (4)	0.039 (3)	0.023 (3)	0.010 (3)	0.020 (3)
C18	0.074 (4)	0.068 (4)	0.064 (4)	0.007 (3)	0.026 (3)	0.030 (3)
C19	0.052 (3)	0.049 (3)	0.063 (3)	0.007 (2)	0.010 (3)	0.019 (3)
C20	0.047 (3)	0.060 (3)	0.093 (5)	−0.006 (3)	0.018 (3)	0.024 (3)
C21	0.045 (3)	0.063 (3)	0.080 (4)	−0.010 (3)	−0.001 (3)	0.005 (3)
C22	0.046 (3)	0.053 (3)	0.053 (3)	0.000 (2)	−0.005 (2)	0.000 (2)
C23	0.040 (3)	0.040 (2)	0.044 (3)	0.008 (2)	0.005 (2)	0.008 (2)
C24	0.050 (3)	0.045 (3)	0.032 (2)	0.012 (2)	0.002 (2)	0.001 (2)
C25	0.045 (3)	0.066 (3)	0.056 (3)	−0.005 (3)	−0.001 (2)	0.004 (3)
C26	0.047 (3)	0.082 (4)	0.062 (4)	−0.008 (3)	0.007 (3)	−0.008 (3)
C27	0.061 (4)	0.078 (4)	0.053 (3)	−0.025 (3)	0.018 (3)	−0.013 (3)
C28	0.073 (4)	0.056 (3)	0.038 (3)	−0.021 (3)	0.002 (2)	−0.007 (2)
C29	0.115 (6)	0.058 (3)	0.037 (3)	−0.019 (4)	0.007 (3)	−0.002 (3)
C30	0.125 (6)	0.053 (3)	0.042 (3)	−0.001 (4)	−0.018 (3)	−0.002 (3)
C31	0.081 (4)	0.042 (3)	0.046 (3)	−0.007 (3)	−0.018 (3)	0.001 (2)
C32	0.101 (6)	0.062 (4)	0.074 (4)	0.006 (4)	−0.038 (4)	0.003 (3)
C33	0.069 (4)	0.077 (4)	0.098 (5)	0.023 (4)	−0.026 (4)	0.002 (4)
C34	0.058 (4)	0.076 (4)	0.085 (4)	0.010 (3)	−0.005 (3)	0.010 (3)
C35	0.053 (3)	0.041 (3)	0.050 (3)	−0.007 (2)	−0.010 (2)	−0.004 (2)
C36	0.058 (3)	0.045 (3)	0.038 (2)	−0.013 (2)	0.001 (2)	−0.001 (2)
C37	0.043 (3)	0.065 (3)	0.062 (3)	−0.009 (3)	0.004 (3)	−0.001 (3)
C38	0.051 (4)	0.077 (4)	0.072 (4)	−0.003 (3)	0.016 (3)	0.008 (3)
C39	0.062 (4)	0.068 (4)	0.067 (4)	0.009 (3)	0.021 (3)	0.006 (3)
C40	0.058 (4)	0.057 (3)	0.050 (3)	0.015 (3)	0.008 (2)	0.002 (3)
C41	0.075 (4)	0.062 (3)	0.054 (3)	0.012 (3)	0.005 (3)	−0.003 (3)
C42	0.088 (5)	0.068 (4)	0.052 (3)	0.009 (3)	−0.013 (3)	−0.011 (3)
C43	0.059 (4)	0.049 (3)	0.062 (3)	0.002 (3)	−0.015 (3)	0.000 (3)
C44	0.067 (4)	0.072 (4)	0.072 (4)	−0.014 (3)	−0.017 (3)	−0.007 (3)
C45	0.056 (4)	0.077 (4)	0.086 (4)	−0.027 (3)	−0.011 (3)	0.008 (4)
C46	0.049 (3)	0.070 (4)	0.061 (3)	−0.010 (3)	0.005 (3)	0.009 (3)
C47	0.052 (3)	0.042 (3)	0.044 (3)	0.002 (2)	−0.005 (2)	0.006 (2)
C48	0.054 (3)	0.041 (3)	0.046 (3)	0.005 (2)	−0.002 (2)	0.007 (2)
O61	0.064 (3)	0.052 (2)	0.059 (2)	0.0041 (18)	−0.0006 (18)	−0.0072 (18)
O62	0.106 (4)	0.038 (2)	0.083 (3)	0.005 (2)	0.003 (2)	0.002 (2)
O63	0.138 (4)	0.050 (2)	0.066 (3)	0.016 (2)	−0.007 (2)	−0.010 (2)
C61	0.041 (3)	0.041 (3)	0.055 (3)	0.000 (2)	0.005 (2)	−0.002 (2)
C62	0.068 (4)	0.038 (3)	0.065 (3)	0.000 (2)	0.001 (3)	0.005 (3)
C63	0.072 (4)	0.060 (3)	0.048 (3)	0.002 (3)	−0.003 (3)	0.003 (3)
C64	0.077 (4)	0.042 (3)	0.056 (3)	0.007 (3)	0.004 (3)	−0.001 (3)
C65	0.091 (5)	0.040 (3)	0.057 (3)	0.006 (3)	0.000 (3)	−0.003 (3)
C66	0.068 (4)	0.047 (3)	0.051 (3)	0.003 (3)	0.000 (3)	0.007 (2)
C67	0.041 (3)	0.041 (3)	0.067 (4)	0.001 (2)	0.003 (2)	0.004 (3)
O73	0.125 (6)	0.246 (9)	0.106 (5)	0.083 (6)	0.012 (4)	0.027 (5)
O71	0.131 (6)	0.113 (5)	0.160 (6)	−0.001 (4)	−0.008 (4)	0.019 (4)
O72	0.098 (5)	0.127 (5)	0.148 (6)	−0.019 (4)	−0.044 (4)	−0.001 (4)
C71	0.056 (5)	0.095 (6)	0.160 (9)	−0.008 (4)	−0.017 (5)	0.029 (6)
C72	0.087 (6)	0.109 (7)	0.135 (8)	−0.004 (5)	−0.017 (5)	−0.013 (6)
C73	0.102 (7)	0.127 (7)	0.132 (8)	0.027 (6)	−0.026 (6)	−0.043 (7)
C74	0.078 (6)	0.115 (7)	0.137 (8)	0.009 (5)	0.006 (5)	−0.001 (7)
C75	0.075 (6)	0.131 (8)	0.147 (9)	−0.004 (5)	0.019 (5)	−0.037 (7)
C76	0.088 (6)	0.154 (9)	0.103 (7)	−0.018 (6)	0.027 (5)	−0.010 (7)
C77	0.066 (5)	0.133 (8)	0.128 (8)	−0.020 (5)	−0.019 (5)	0.015 (7)
O1W	0.055 (2)	0.078 (3)	0.058 (2)	−0.0063 (19)	0.0042 (18)	−0.0151 (19)
O2W	0.090 (3)	0.066 (2)	0.066 (2)	−0.008 (2)	0.017 (2)	0.001 (2)
O3W	0.089 (3)	0.055 (2)	0.089 (3)	0.007 (2)	0.001 (2)	−0.011 (2)
O4W	0.112 (4)	0.069 (3)	0.075 (3)	0.035 (3)	0.009 (3)	0.002 (2)
O5W	0.079 (3)	0.077 (3)	0.120 (4)	−0.003 (2)	0.010 (3)	−0.004 (3)
O6W	0.082 (4)	0.095 (3)	0.134 (4)	0.008 (3)	−0.004 (3)	−0.020 (3)
O7W	0.136 (6)	0.208 (7)	0.115 (5)	−0.034 (5)	−0.030 (4)	−0.005 (5)

Geometric parameters (Å, º)

Cu1—O53	1.941 (3)	C25—C26	1.406 (8)
Cu1—N1	2.002 (3)	C25—H25	0.9300
Cu1—N2	2.051 (4)	C26—C27	1.349 (8)
Cu1—N3	2.027 (3)	C26—H26	0.9300
Cu1—N4	2.158 (4)	C27—C28	1.394 (8)
Cu2—O51	1.979 (3)	C27—H27	0.9300
Cu2—N5	2.010 (4)	C28—C36	1.399 (7)
Cu2—N6	2.197 (4)	C28—C29	1.435 (8)
Cu2—N7	2.013 (4)	C29—C30	1.349 (9)
Cu2—N8	2.079 (4)	C29—H29	0.9300
O51—C57	1.259 (6)	C30—C31	1.422 (9)
O52—C57	1.230 (6)	C30—H30	0.9300
O53—C54	1.320 (5)	C31—C35	1.397 (7)
C51—C52	1.392 (7)	C31—C32	1.399 (9)
C51—C56	1.392 (7)	C32—C33	1.361 (10)
C51—C57	1.514 (7)	C32—H32	0.9300
C52—C53	1.375 (7)	C33—C34	1.384 (8)
C52—H52	0.9300	C33—H33	0.9300
C53—C54	1.402 (7)	C34—H34	0.9300
C53—H53	0.9300	C35—C36	1.439 (7)
C54—C55	1.427 (7)	C37—C38	1.384 (8)
C55—C56	1.393 (7)	C37—H37	0.9300
C55—H55	0.9300	C38—C39	1.359 (8)
C56—H56	0.9300	C38—H38	0.9300
N1—C1	1.327 (6)	C39—C40	1.406 (8)
N1—C12	1.356 (6)	C39—H39	0.9300
N2—C10	1.323 (6)	C40—C48	1.405 (7)
N2—C11	1.363 (5)	C40—C41	1.423 (8)
N3—C13	1.324 (6)	C41—C42	1.336 (9)
N3—C24	1.354 (6)	C41—H41	0.9300
N4—C22	1.324 (6)	C42—C43	1.450 (8)
N4—C23	1.361 (5)	C42—H42	0.9300
N5—C25	1.320 (6)	C43—C44	1.384 (8)
N5—C36	1.369 (6)	C43—C47	1.403 (7)
N6—C34	1.313 (7)	C44—C45	1.359 (9)
N6—C35	1.362 (7)	C44—H44	0.9300
N7—C37	1.323 (6)	C45—C46	1.395 (8)
N7—C48	1.367 (6)	C45—H45	0.9300
N8—C46	1.316 (6)	C46—H46	0.9300
N8—C47	1.360 (6)	C47—C48	1.434 (7)
C1—C2	1.393 (6)	O61—C67	1.246 (6)
C1—H1	0.9300	O62—C67	1.263 (6)
C2—C3	1.354 (7)	O63—C64	1.357 (6)
C2—H2	0.9300	O63—H63	0.8200
C3—C4	1.406 (7)	C61—C66	1.379 (7)
C3—H3	0.9300	C61—C62	1.399 (7)
C4—C12	1.396 (6)	C61—C67	1.500 (7)
C4—C5	1.430 (7)	C62—C63	1.365 (7)
C5—C6	1.345 (8)	C62—H62	0.9300
C5—H5	0.9300	C63—C64	1.392 (7)
C6—C7	1.436 (7)	C63—H63A	0.9300
C6—H6	0.9300	C64—C65	1.372 (7)
C7—C11	1.396 (6)	C65—C66	1.375 (7)
C7—C8	1.402 (7)	C65—H65	0.9300
C8—C9	1.359 (8)	C66—H66	0.9300
C8—H8	0.9300	O73—C74	1.363 (11)
C9—C10	1.397 (8)	O73—H73	0.8200
C9—H9	0.9300	O71—C77	1.294 (12)
C10—H10	0.9300	O72—C77	1.321 (12)
C11—C12	1.439 (6)	C71—C72	1.339 (11)
C13—C14	1.396 (7)	C71—C76	1.410 (12)
C13—H13	0.9300	C71—C77	1.487 (13)
C14—C15	1.352 (8)	C72—C73	1.412 (13)
C14—H14	0.9300	C72—H72	0.9300
C15—C16	1.382 (8)	C73—C74	1.397 (12)
C15—H15	0.9300	C73—H71	0.9300
C16—C24	1.417 (6)	C74—C75	1.403 (13)
C16—C17	1.445 (8)	C75—C76	1.454 (13)
C17—C18	1.341 (9)	C75—H75	0.9300
C17—H17	0.9300	C76—H76	0.9300
C18—C19	1.432 (8)	O1W—H1A	0.97
C18—H18	0.9300	O1W—H1B	1.00
C19—C23	1.404 (7)	O2W—H2A	0.97
C19—C20	1.410 (8)	O2W—H2B	0.83
C20—C21	1.342 (8)	O3W—H3A	1.00
C20—H20	0.9300	O3W—H3B	1.00
C21—C22	1.388 (7)	O4W—H4A	1.01
C21—H21	0.9300	O4W—H4B	0.86
C22—H22	0.9300	O5W—H5A	0.96
C23—C24	1.437 (7)	O5W—H5B	0.97
N1—Cu1—N3	176.67 (15)	N4—C22—C21	123.3 (5)
O53—Cu1—N2	155.19 (14)	N4—C22—H22	118.3
O53—Cu1—N4	101.39 (14)	C21—C22—H22	118.3
N2—Cu1—N4	103.05 (15)	N4—C23—C19	123.0 (4)
O53—Cu1—N1	89.92 (14)	N4—C23—C24	116.7 (4)
O53—Cu1—N3	93.37 (14)	C19—C23—C24	120.3 (4)
N1—Cu1—N2	81.74 (14)	N3—C24—C16	122.0 (4)
N3—Cu1—N2	95.05 (15)	N3—C24—C23	118.1 (4)
N1—Cu1—N4	100.08 (14)	C16—C24—C23	119.9 (4)
N3—Cu1—N4	79.74 (15)	N5—C25—C26	122.8 (5)
N5—Cu2—N7	173.07 (16)	N5—C25—H25	118.6
O51—Cu2—N5	96.10 (15)	C26—C25—H25	118.6
O51—Cu2—N7	89.77 (15)	C27—C26—C25	119.5 (6)
O51—Cu2—N8	152.80 (15)	C27—C26—H26	120.3
N5—Cu2—N8	94.96 (16)	C25—C26—H26	120.3
N7—Cu2—N8	81.32 (17)	C26—C27—C28	119.7 (5)
O51—Cu2—N6	101.29 (16)	C26—C27—H27	120.1
N5—Cu2—N6	79.62 (16)	C28—C27—H27	120.1
N7—Cu2—N6	95.64 (16)	C27—C28—C36	117.9 (5)
N8—Cu2—N6	105.12 (16)	C27—C28—C29	123.7 (5)
C57—O51—Cu2	112.6 (3)	C36—C28—C29	118.5 (6)
C54—O53—Cu1	122.0 (3)	C30—C29—C28	121.1 (6)
C52—C51—C56	117.5 (4)	C30—C29—H29	119.5
C52—C51—C57	120.7 (4)	C28—C29—H29	119.5
C56—C51—C57	121.7 (4)	C29—C30—C31	121.6 (5)
C53—C52—C51	122.2 (4)	C29—C30—H30	119.2
C53—C52—H52	118.9	C31—C30—H30	119.2
C51—C52—H52	118.9	C35—C31—C32	117.0 (6)
C52—C53—C54	121.0 (4)	C35—C31—C30	118.9 (6)
C52—C53—H53	119.5	C32—C31—C30	124.1 (6)
C54—C53—H53	119.5	C33—C32—C31	120.0 (6)
O53—C54—C53	124.2 (4)	C33—C32—H32	120.0
O53—C54—C55	118.6 (4)	C31—C32—H32	120.0
C53—C54—C55	117.2 (4)	C32—C33—C34	118.6 (6)
C56—C55—C54	120.2 (4)	C32—C33—H33	120.7
C56—C55—H55	119.9	C34—C33—H33	120.7
C54—C55—H55	119.9	N6—C34—C33	124.1 (6)
C51—C56—C55	121.7 (5)	N6—C34—H34	117.9
C51—C56—H56	119.1	C33—C34—H34	117.9
C55—C56—H56	119.1	N6—C35—C31	122.8 (5)
O52—C57—O51	124.3 (5)	N6—C35—C36	117.3 (4)
O52—C57—C51	119.7 (5)	C31—C35—C36	119.8 (5)
O51—C57—C51	115.9 (4)	N5—C36—C28	122.4 (5)
C1—N1—C12	118.2 (4)	N5—C36—C35	117.5 (4)
C1—N1—Cu1	128.2 (3)	C28—C36—C35	120.1 (5)
C12—N1—Cu1	113.5 (3)	N7—C37—C38	122.2 (5)
C10—N2—C11	117.5 (4)	N7—C37—H37	118.9
C10—N2—Cu1	130.8 (3)	C38—C37—H37	118.9
C11—N2—Cu1	111.7 (3)	C39—C38—C37	120.5 (6)
C13—N3—C24	118.5 (4)	C39—C38—H38	119.8
C13—N3—Cu1	127.0 (3)	C37—C38—H38	119.8
C24—N3—Cu1	114.4 (3)	C38—C39—C40	119.6 (5)
C22—N4—C23	117.1 (4)	C38—C39—H39	120.2
C22—N4—Cu1	132.1 (3)	C40—C39—H39	120.2
C23—N4—Cu1	110.6 (3)	C48—C40—C39	116.6 (5)
C25—N5—C36	117.7 (4)	C48—C40—C41	118.5 (5)
C25—N5—Cu2	126.7 (3)	C39—C40—C41	124.9 (5)
C36—N5—Cu2	115.6 (3)	C42—C41—C40	121.2 (5)
C34—N6—C35	117.4 (5)	C42—C41—H41	119.4
C34—N6—Cu2	132.7 (4)	C40—C41—H41	119.4
C35—N6—Cu2	109.8 (3)	C41—C42—C43	122.4 (5)
C37—N7—C48	118.3 (4)	C41—C42—H42	118.8
C37—N7—Cu2	128.3 (4)	C43—C42—H42	118.8
C48—N7—Cu2	113.4 (3)	C44—C43—C47	117.3 (5)
C46—N8—C47	117.5 (4)	C44—C43—C42	125.5 (5)
C46—N8—Cu2	131.0 (4)	C47—C43—C42	117.2 (5)
C47—N8—Cu2	111.5 (3)	C45—C44—C43	120.2 (5)
N1—C1—C2	122.1 (4)	C45—C44—H44	119.9
N1—C1—H1	119.0	C43—C44—H44	119.9
C2—C1—H1	119.0	C44—C45—C46	118.8 (6)
C3—C2—C1	119.8 (5)	C44—C45—H45	120.6
C3—C2—H2	120.1	C46—C45—H45	120.6
C1—C2—H2	120.1	N8—C46—C45	123.4 (6)
C2—C3—C4	120.1 (4)	N8—C46—H46	118.3
C2—C3—H3	119.9	C45—C46—H46	118.3
C4—C3—H3	119.9	N8—C47—C43	122.8 (5)
C12—C4—C3	116.5 (4)	N8—C47—C48	116.9 (4)
C12—C4—C5	118.3 (5)	C43—C47—C48	120.3 (5)
C3—C4—C5	125.2 (4)	N7—C48—C40	122.8 (5)
C6—C5—C4	121.7 (5)	N7—C48—C47	116.8 (4)
C6—C5—H5	119.1	C40—C48—C47	120.3 (5)
C4—C5—H5	119.1	C64—O63—H63	109.5
C5—C6—C7	121.2 (5)	C66—C61—C62	117.5 (4)
C5—C6—H6	119.4	C66—C61—C67	120.5 (5)
C7—C6—H6	119.4	C62—C61—C67	122.0 (4)
C11—C7—C8	117.5 (5)	C63—C62—C61	122.0 (5)
C11—C7—C6	118.3 (5)	C63—C62—H62	119.0
C8—C7—C6	124.2 (5)	C61—C62—H62	119.0
C9—C8—C7	118.8 (5)	C62—C63—C64	119.5 (5)
C9—C8—H8	120.6	C62—C63—H63A	120.3
C7—C8—H8	120.6	C64—C63—H63A	120.3
C8—C9—C10	120.4 (5)	O63—C64—C65	118.8 (5)
C8—C9—H9	119.8	O63—C64—C63	122.0 (5)
C10—C9—H9	119.8	C65—C64—C63	119.1 (5)
N2—C10—C9	122.4 (5)	C64—C65—C66	121.0 (5)
N2—C10—H10	118.8	C64—C65—H65	119.5
C9—C10—H10	118.8	C66—C65—H65	119.5
N2—C11—C7	123.4 (4)	C65—C66—C61	120.9 (5)
N2—C11—C12	116.4 (4)	C65—C66—H66	119.6
C7—C11—C12	120.2 (4)	C61—C66—H66	119.6
N1—C12—C4	123.3 (4)	O61—C67—O62	124.3 (5)
N1—C12—C11	116.6 (4)	O61—C67—C61	119.5 (4)
C4—C12—C11	120.1 (4)	O62—C67—C61	116.2 (5)
N3—C13—C14	122.5 (5)	C74—O73—H73	109.5
N3—C13—H13	118.8	C72—C71—C76	120.4 (10)
C14—C13—H13	118.8	C72—C71—C77	120.5 (11)
C15—C14—C13	119.2 (5)	C76—C71—C77	119.0 (9)
C15—C14—H14	120.4	C71—C72—C73	121.9 (10)
C13—C14—H14	120.4	C71—C72—H72	119.0
C14—C15—C16	120.7 (5)	C73—C72—H72	119.0
C14—C15—H15	119.7	C74—C73—C72	120.2 (9)
C16—C15—H15	119.7	C74—C73—H71	119.9
C15—C16—C24	117.1 (5)	C72—C73—H71	119.9
C15—C16—C17	125.4 (5)	O73—C74—C73	124.4 (10)
C24—C16—C17	117.5 (5)	O73—C74—C75	116.3 (10)
C18—C17—C16	122.4 (5)	C73—C74—C75	119.1 (10)
C18—C17—H17	118.8	C74—C75—C76	119.5 (9)
C16—C17—H17	118.8	C74—C75—H75	120.2
C17—C18—C19	121.0 (5)	C76—C75—H75	120.2
C17—C18—H18	119.5	C71—C76—C75	118.7 (10)
C19—C18—H18	119.5	C71—C76—H76	120.7
C23—C19—C20	117.0 (5)	C75—C76—H76	120.7
C23—C19—C18	118.8 (5)	O71—C77—O72	125.2 (9)
C20—C19—C18	124.1 (5)	O71—C77—C71	115.3 (10)
C21—C20—C19	119.3 (5)	O72—C77—C71	119.4 (10)
C21—C20—H20	120.3	H1A—O1W—H1B	103
C19—C20—H20	120.3	H2A—O2W—H2B	121
C20—C21—C22	120.1 (5)	H3A—O3W—H3B	102
C20—C21—H21	119.9	H4A—O4W—H4B	107
C22—C21—H21	119.9	H5A—O5W—H5B	114
C56—C51—C52—C53	0.5 (7)	C26—C27—C28—C29	178.1 (5)
C57—C51—C52—C53	−174.7 (4)	C27—C28—C29—C30	−177.7 (5)
C51—C52—C53—C54	3.8 (7)	C36—C28—C29—C30	1.2 (8)
Cu1—O53—C54—C53	12.0 (5)	C28—C29—C30—C31	−2.5 (9)
Cu1—O53—C54—C55	−170.4 (3)	C29—C30—C31—C35	1.9 (8)
C52—C53—C54—O53	172.1 (4)	C29—C30—C31—C32	−179.4 (6)
C52—C53—C54—C55	−5.6 (6)	C35—C31—C32—C33	−0.9 (9)
O53—C54—C55—C56	−174.6 (4)	C30—C31—C32—C33	−179.7 (6)
C53—C54—C55—C56	3.2 (6)	C31—C32—C33—C34	−0.2 (10)
C52—C51—C56—C55	−2.9 (7)	C35—N6—C34—C33	−0.3 (9)
C57—C51—C56—C55	172.2 (4)	Cu2—N6—C34—C33	174.4 (5)
C54—C55—C56—C51	1.0 (7)	C32—C33—C34—N6	0.9 (10)
Cu2—O51—C57—O52	6.4 (6)	C34—N6—C35—C31	−0.9 (7)
Cu2—O51—C57—C51	−171.7 (3)	Cu2—N6—C35—C31	−176.8 (4)
C52—C51—C57—O52	22.8 (6)	C34—N6—C35—C36	179.5 (5)
C56—C51—C57—O52	−152.2 (5)	Cu2—N6—C35—C36	3.6 (5)
C52—C51—C57—O51	−158.9 (4)	C32—C31—C35—N6	1.6 (7)
C56—C51—C57—O51	26.1 (6)	C30—C31—C35—N6	−179.6 (5)
C12—N1—C1—C2	0.8 (7)	C32—C31—C35—C36	−178.8 (5)
Cu1—N1—C1—C2	179.3 (3)	C30—C31—C35—C36	0.0 (7)
N1—C1—C2—C3	−0.2 (7)	C25—N5—C36—C28	−0.4 (7)
C1—C2—C3—C4	−0.1 (8)	Cu2—N5—C36—C28	179.0 (4)
C2—C3—C4—C12	−0.1 (7)	C25—N5—C36—C35	−179.3 (4)
C2—C3—C4—C5	177.8 (5)	Cu2—N5—C36—C35	0.2 (5)
C12—C4—C5—C6	0.3 (8)	C27—C28—C36—N5	0.8 (7)
C3—C4—C5—C6	−177.6 (5)	C29—C28—C36—N5	−178.2 (4)
C4—C5—C6—C7	−2.9 (9)	C27—C28—C36—C35	179.7 (4)
C5—C6—C7—C11	3.4 (8)	C29—C28—C36—C35	0.7 (7)
C5—C6—C7—C8	−175.8 (5)	N6—C35—C36—N5	−2.7 (6)
C11—C7—C8—C9	0.1 (8)	C31—C35—C36—N5	177.7 (4)
C6—C7—C8—C9	179.3 (5)	N6—C35—C36—C28	178.4 (4)
C7—C8—C9—C10	0.7 (9)	C31—C35—C36—C28	−1.2 (7)
C11—N2—C10—C9	−0.6 (8)	C48—N7—C37—C38	0.0 (8)
Cu1—N2—C10—C9	178.5 (4)	Cu2—N7—C37—C38	−179.3 (4)
C8—C9—C10—N2	−0.5 (9)	N7—C37—C38—C39	0.7 (9)
C10—N2—C11—C7	1.5 (7)	C37—C38—C39—C40	0.1 (9)
Cu1—N2—C11—C7	−177.8 (4)	C38—C39—C40—C48	−1.5 (8)
C10—N2—C11—C12	−177.7 (4)	C38—C39—C40—C41	177.8 (5)
Cu1—N2—C11—C12	3.0 (5)	C48—C40—C41—C42	−3.6 (8)
C8—C7—C11—N2	−1.2 (7)	C39—C40—C41—C42	177.2 (6)
C6—C7—C11—N2	179.5 (4)	C40—C41—C42—C43	2.6 (9)
C8—C7—C11—C12	177.9 (4)	C41—C42—C43—C44	178.2 (6)
C6—C7—C11—C12	−1.3 (7)	C41—C42—C43—C47	−0.1 (8)
C1—N1—C12—C4	−1.0 (7)	C47—C43—C44—C45	1.4 (9)
Cu1—N1—C12—C4	−179.8 (3)	C42—C43—C44—C45	−176.9 (6)
C1—N1—C12—C11	179.8 (4)	C43—C44—C45—C46	0.0 (9)
Cu1—N1—C12—C11	1.1 (5)	C47—N8—C46—C45	−0.1 (8)
C3—C4—C12—N1	0.7 (7)	Cu2—N8—C46—C45	−179.2 (4)
C5—C4—C12—N1	−177.4 (4)	C44—C45—C46—N8	−0.7 (9)
C3—C4—C12—C11	179.9 (4)	C46—N8—C47—C43	1.6 (7)
C5—C4—C12—C11	1.8 (7)	Cu2—N8—C47—C43	−179.1 (4)
N2—C11—C12—N1	−2.8 (6)	C46—N8—C47—C48	179.2 (4)
C7—C11—C12—N1	178.0 (4)	Cu2—N8—C47—C48	−1.5 (5)
N2—C11—C12—C4	178.0 (4)	C44—C43—C47—N8	−2.3 (7)
C7—C11—C12—C4	−1.2 (7)	C42—C43—C47—N8	176.1 (5)
C24—N3—C13—C14	0.2 (8)	C44—C43—C47—C48	−179.7 (5)
Cu1—N3—C13—C14	−175.7 (4)	C42—C43—C47—C48	−1.4 (7)
N3—C13—C14—C15	0.2 (8)	C37—N7—C48—C40	−1.5 (7)
C13—C14—C15—C16	0.9 (9)	Cu2—N7—C48—C40	177.9 (4)
C14—C15—C16—C24	−2.4 (8)	C37—N7—C48—C47	179.3 (4)
C14—C15—C16—C17	178.1 (5)	Cu2—N7—C48—C47	−1.3 (5)
C15—C16—C17—C18	178.6 (6)	C39—C40—C48—N7	2.2 (7)
C24—C16—C17—C18	−0.9 (8)	C41—C40—C48—N7	−177.1 (4)
C16—C17—C18—C19	−1.9 (9)	C39—C40—C48—C47	−178.6 (4)
C17—C18—C19—C23	3.8 (8)	C41—C40—C48—C47	2.1 (7)
C17—C18—C19—C20	−176.9 (6)	N8—C47—C48—N7	1.9 (6)
C23—C19—C20—C21	0.7 (8)	C43—C47—C48—N7	179.6 (4)
C18—C19—C20—C21	−178.5 (5)	N8—C47—C48—C40	−177.3 (4)
C19—C20—C21—C22	0.3 (9)	C43—C47—C48—C40	0.3 (7)
C23—N4—C22—C21	0.1 (7)	C66—C61—C62—C63	−1.7 (8)
Cu1—N4—C22—C21	174.9 (4)	C67—C61—C62—C63	178.0 (5)
C20—C21—C22—N4	−0.7 (9)	C61—C62—C63—C64	1.0 (9)
C22—N4—C23—C19	1.0 (7)	C62—C63—C64—O63	−179.5 (6)
Cu1—N4—C23—C19	−174.9 (4)	C62—C63—C64—C65	0.3 (9)
C22—N4—C23—C24	−178.1 (4)	O63—C64—C65—C66	178.9 (6)
Cu1—N4—C23—C24	6.0 (5)	C63—C64—C65—C66	−0.9 (9)
C20—C19—C23—N4	−1.4 (7)	C64—C65—C66—C61	0.2 (9)
C18—C19—C23—N4	177.9 (5)	C62—C61—C66—C65	1.0 (8)
C20—C19—C23—C24	177.7 (5)	C67—C61—C66—C65	−178.6 (5)
C18—C19—C23—C24	−3.0 (7)	C66—C61—C67—O61	9.9 (8)
C13—N3—C24—C16	−1.8 (7)	C62—C61—C67—O61	−169.7 (5)
Cu1—N3—C24—C16	174.6 (3)	C66—C61—C67—O62	−171.1 (5)
C13—N3—C24—C23	179.0 (4)	C62—C61—C67—O62	9.2 (8)
Cu1—N3—C24—C23	−4.6 (5)	C76—C71—C72—C73	2.7 (13)
C15—C16—C24—N3	2.9 (7)	C77—C71—C72—C73	178.8 (8)
C17—C16—C24—N3	−177.6 (4)	C71—C72—C73—C74	−1.9 (14)
C15—C16—C24—C23	−177.9 (5)	C72—C73—C74—O73	−176.2 (8)
C17—C16—C24—C23	1.6 (7)	C72—C73—C74—C75	−1.7 (14)
N4—C23—C24—N3	−1.3 (6)	O73—C74—C75—C76	179.2 (8)
C19—C23—C24—N3	179.6 (4)	C73—C74—C75—C76	4.3 (13)
N4—C23—C24—C16	179.5 (4)	C72—C71—C76—C75	0.0 (12)
C19—C23—C24—C16	0.3 (7)	C77—C71—C76—C75	−176.2 (7)
C36—N5—C25—C26	0.0 (7)	C74—C75—C76—C71	−3.5 (12)
Cu2—N5—C25—C26	−179.4 (4)	C72—C71—C77—O71	174.9 (8)
N5—C25—C26—C27	−0.1 (9)	C76—C71—C77—O71	−8.9 (11)
C25—C26—C27—C28	0.5 (8)	C72—C71—C77—O72	−7.1 (12)
C26—C27—C28—C36	−0.9 (8)	C76—C71—C77—O72	169.1 (8)

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O1W—H1A···O53	0.97	1.90	2.819 (5)	157
O1W—H1B···O61^i	1.00	1.76	2.758 (5)	169
O2W—H2A···O61^i	0.97	1.75	2.708 (5)	169
O2W—H2B···O4W^ii	0.83	2.04	2.843 (6)	160
O3W—H3A···O62^iii	1.00	1.69	2.685 (5)	172
O3W—H3B···O62	1.00	1.84	2.731 (7)	147
O4W—H4A···O1W	1.01	1.79	2.756 (6)	160
O4W—H4B···O3W	0.86	1.94	2.750 (7)	157
O5W—H5A···O72	0.96	1.87	2.818 (8)	169
O5W—H5B···O6W^iv	0.97	1.84	2.779 (7)	164
O73—H73···O8W	0.82	2.15	2.88 (2)	148
O63—H63···O2W	0.82	1.85	2.638 (5)	161
C3—H3···O1W^i	0.93	2.59	3.240 (6)	127
C8—H8···O6W	0.93	2.48	3.371 (8)	162
C14—H14···O72	0.93	2.50	3.388 (10)	159
C21—H21···O4W^ii	0.93	2.58	3.230 (8)	128
C25—H25···O52	0.93	2.47	3.033 (6)	119
C33—H33···O62^v	0.93	2.55	3.247 (8)	132
C38—H38···O61^iii	0.93	2.37	3.298 (8)	172
C65—H65···O63^vi	0.93	2.49	3.410 (6)	172
C73—H71···O7W^iv	0.93	2.58	3.413 (13)	149

Symmetry codes: (i) x, −y+1/2, z+1/2; (ii) −x+1, y+1/2, −z+1/2; (iii) −x+1, −y, −z; (iv) x, −y+1/2, z−1/2; (v) −x+1, y−1/2, −z+1/2; (vi) −x+1, −y+1, −z.