Poly[bis­(μ₃-benzene-1,3,5-tricarboxyl­ato-κ³O¹:O³:O⁵)tris­[μ₂-1,3-bis­(imid­azol-1-ylmeth­yl)benzene-κ²N:N′]tricobalt(II)] and poly[[diaqua­bis(μ₃-benzene-1,3,5-tricarboxyl­ato-κ³O¹:O³:O⁵)tris­[μ₂-1,4-bis­(imidazol-1-ylmeth­yl)benzene-κ²N:N′]tricobalt(II)] monohydrate]

The title cobalt(II) coordination polymers, [Co₃(C₉H₃O₆)₂(C₁₄H₁₄N₄)₃]_n, (I), and {[Co₃(C₉H₃O₆)₂(C₁₄H₁₄N₄)₃(H₂O)₂]·H₂O}_n, (II), present very different coordination and packing properties in spite of the ligand similarity. In (I), three crystallographically distinct Co^II cations are all four-coordinated by O₂N₂ donor sets in distorted tetra­hedral geometries. The Co^II centres are connected by benzene-1,3,5-tricarboxyl­ate (BTC) anions and 1,3-bis­(imidazol-1-yl­methyl)­benzene (L¹) ligands into a (6⁴.8²)₂(8⁶)(6.8²)₂ topology framework. The structure of (II) contains two kinds of crystallographically unique Co^II cations. One Co atom lies on a symmetry centre and is six-coordinated by an O₄N₂ donor set, and the other Co atom is four-coordinated by an O₂N₂ donor set. The Co^II centres are connected by BTC anions and 1,4-bis­(imidazol-1-yl­methyl)­benzene (L²) ligands into a (6².8⁴)₂(6⁴.8²)(6³)₂ framework.

S1. Comment

Extended framework solids are of current importance because they may offer new materials with a range of potentially useful properties, as well as intriguing molecular topological nets and entanglements (Huang et al., 2004; Kitagawa et al., 2004). The main strategy popularly used in this area is a building-block approach (Eddaoudi et al., 2001), and much effort has been made towards the connection of suitable predetermined building blocks into networks in order to obtain the desired materials. In this regard, the characterization of metal–organic hybrid materials based on carboxylates and flexible ligands is a domain of special interest (Li et al., 2006; Lu et al., 2007). As an extension of our previous work (Yang et al., 2006), we present here the two title compounds, (I) and (II), both of which were obtained by combining benzenetricarboxylic and bis(imidazole) ligands and both of which yield (3,4)-connected non-uniform entangled frameworks.

As shown in Fig. 1, the structure of (I) contains three crystallographically distinct Co^II cations, two kinds of unique BTC anions and three kinds of unique L¹ ligands. Each Co^II cation has a distorted tetrahedral coordination environment and is coordinated by two O atoms from two BTC anions and two N atoms from two L¹ ligands (Table 1). Each BTC anion coordinates to three Co^II ions, and a rhomb-like chain propagated by BTC anions via fusing Co^II cations is formed along the c axis (Fig. 2a).

The three crystallographically distinct L¹ ligands adopt two kinds of conformations. One is in a trans conformation (Sun et al., 2000), with a Co···Co distance of 13.870 (3) Å. Each trans L¹ molecule coordinates to two Co3 cations, acting as a bridging ligand to form an infinite zigzag chain structure. The [Co₃(BTC)₂] chains are extended by these zigzag chains to form a two-dimensional network (Fig. 2b). The other two L¹ ligands display cis conformations (Hammes et al., 2005), linking cations at Co···Co distances of 7.275 (2) and 7.416 (2) Å. Atoms Co1 and Co2 are connected by cis L¹ ligands to form a helix (Fig. 2c). These helices further link the two-dimensional networks, as shown in Fig. 2(b), to form a complicated three-dimensional structure. If the BTC anions are considered as three-connected nodes, the structure of (I) can be simplified to a unique (3,4)-connected net with (6⁴.8²)₂(8⁶)(6.8²)₂ topology (Fig. 2d) (Wells, 1977, 1979; Dolomanov et al., 2003).

A related compound, (III) (Liu et al., 2007), displays a quite different structure, though it features the same general formula as (I), {[Co₃(BTC)₂(L¹)₃]}_n. The structure of (III) can be symbolized as a net with (6⁴.8²)₂(6².8².10²)(6³)₂ topology. Although it is hard to propose definitive reasons as to why compounds (I) and (III) adopt different configurations, it can be speculated that pH values may exert an important influence on the resulting architectures.

As illustrated in Fig. 3, the structure of (II) contains two unique Co^II cations (one of them, Co1, lies on an inversion centre), one BTC anion and two unique L² ligands, one of which is also bisected by a symmetry centre. Atom Co1 is six-coordinated by two O atoms from two BTC anions, two aqua ligands and two N atoms from two L² ligands. Atom Co2 is four-coordinated by two O atoms from two BTC anions and two N atoms from two L² ligands (Table 2). Each BTC anion coordinates to three Co^II cations, and the Co atoms are bridged by BTC anions to form a ladder (Fig. 4a). The two unique L² ligands display different conformations. One L² ligand shows a cis conformation (Carlucci et al., 2005), spanning a Co···Co distance of 11.782 (3) Å, while the other adopts a trans conformation instead (Fan et al., 2006), with a Co···Co distance of 14.388 (3) Å. The [Co₃(BTC)₂] ladders are connected by these two L² ligands to form two kinds of two-dimensional networks (Figs. 4b and 4c) The whole structure displays a unique (3,4)-connected three-dimensional framework (Fig. 4d). The structure can be symbolized as a net with (6².8⁴)₂(6⁴.8²)(6³)₂ topology, with the BTC anions being considered as three-connected nodes. The solvent water molecule is hydrogen-bonded to the organic unit (Table 3).

Related literature

For related literature, see: Carlucci et al. (2005); Dolomanov et al. (2003); Eddaoudi et al. (2001); Fan et al. (2006); Flack (1983); Hammes et al. (2005); Huang et al. (2004); Kitagawa et al. (2004); Li et al. (2006); Liu et al. (2007); Lu et al. (2007); Spek (2003); Sun et al. (2000); Wells (1977, 1979); Yang et al. (2006).

S2. Experimental

The ligands L¹ and L² were synthesized according to the literature (Liu et al., 2007). A mixture of Co(NO₃)₂·6H₂O (0.12 g, 0.45 mmol), H₃BTC (0.06 g, 0.30 mmol), L¹ (0.11 g, 0.45 mmol) and water (7 ml) was stirred for 10 min in air. The mixture was sealed in a Teflon reactor (15 ml) and heated at 433 K for 3 d. After the mixture had been cooled to room temperature at 10 K h^-1, purple crystals of (I) were obtained.

A mixture of Co(NO₃)₂·6H₂O (0.12 g, 0.45 mmol), H₃BTC (0.10 g, 0.15 mmol), L² (0.11 g, 0.45 mmol) and water (7 ml) was stirred for 10 min in air. The mixture was sealed in a Teflon reactor and heated at 433 K for 3 d. After the mixture had been cooled to room temperature at 10 K h^-1, purple crystals of (II) were obtained.

S3. Refinement

A PLATON (Spek, 2003) alert on a possible C2/c symmetry in structure (I) proved to be false, since the position of the eventual symmetry centre was incompatible with the remaining symmetry elements. In addition, the structure presented a refined Flack parameter (Flack, 1983) of 0.246 (10), suggesting a considerable degree of inversion twinning.

H atoms bound to carbon were located in idealized positions and refined using a riding model, with C—H = 0.93 Å and U_iso(H) = 1.2U_eq(C) for aromatic H, and C—H = 0.97 Å and U_iso(H) = 1.5U_eq(C) for CH₂ atoms. Water H atoms were located in a difference Fourier map and refined as riding, with U_iso(H) = 1.5U_eq(O).

Computing details

For both compounds, data collection: SMART (Bruker, 1997); cell refinement: SAINT (Bruker, 1999); data reduction: SAINT (Bruker, 1999); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL-Plus (Sheldrick, 1990); software used to prepare material for publication: SHELXL97 (Sheldrick, 1997).

Figures

	Fig. 1. A view of the local coordination of the Co^II cations in (I), with the atom-numbering scheme. Displacement ellipsoids are drawn at the 30% probability level. H atoms have been omitted for clarity. [Symmetry codes: (i) x, -y + 1, z + 1/2; (ii) x, -y + 1, z - 1/2; (iii) x - 1/2, y - 1/2, z - 1; (iv) x - 1/2, y + 1/2, z - 1; (v) x, -y - 1, z - 1/2.]
	Fig. 2. (a) Side and front views of the one-dimensional rhomb-like chain constructed from Co^II atoms and BTC anions in (I). (b) The two-dimensional structure of (I) extended by trans L^1 ligands between adjacent [Co3(BTC)2] chains. (c) The helix formed by Co^II and the cis L^1 ligands in (I). (d) Schematic diagram (OLEX; Dolomanov et al., 2003) showing the (6^4.8^2)2(8^6)(6.8^2)2 topology network of (I).
	Fig. 3. A view of the local coordination of the Co^II cations in (II), with the atom-numbering scheme. Displacement ellipsoids are drawn at the 30% probability level. H atoms have been omitted for clarity. [Symmetry codes: (i) -x, -y, -z; (ii) x, y - 1, z; (iii) x - 1, -y - 1/2, z + 1/2.]
	Fig. 4. (a) View of the one-dimensional ladder made of Co^II atoms and BTC anions in (II). (b) The extended two-dimensional structure of (II) when trans L^2 ligands are neglected. (c) The extended two-dimensional structure of (II) when cis L^2 ligands are neglected. (d) Schematic diagram (OLEX; Dolomanov et al., 2003) showing the (6^2.8^4)2(6^4.8^2)(6^3)2 topology network of (II).

(I) Poly[bis[µ₃-benzene-1,3,5-tricarboxylato- κ³O¹:O³:O⁵]tris[µ₂-1,3-bis(imidazol-1- ylmethyl)benzene-κ²N:N']tricobalt(II)]

Crystal data

[Co3(C9H3O6)2(C14H14N4)3]	F(000) = 2676
Mr = 1305.89	Dx = 1.493 Mg m^−3
Monoclinic, Cc	Mo Kα radiation, λ = 0.71069 Å
Hall symbol: C -2yc	Cell parameters from 10356 reflections
a = 40.152 (9) Å	θ = 3.2–27.5°
b = 8.353 (3) Å	µ = 0.92 mm^−1
c = 18.842 (5) Å	T = 293 K
β = 113.138 (9)°	Block, purple
V = 5811 (3) Å^3	0.33 × 0.26 × 0.22 mm
Z = 4

Data collection

Bruker APEX CCD area-detector diffractometer	11621 independent reflections
Radiation source: fine-focus sealed tube	10356 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.028
ω scans	θmax = 27.5°, θmin = 3.2°
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	h = −49→52
Tmin = 0.74, Tmax = 0.82	k = −10→10
27961 measured reflections	l = −24→22

Refinement

Refinement on F^2	Secondary atom site location: difference Fourier map
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.037	H-atom parameters constrained
wR(F^2) = 0.091	w = 1/[σ^2(Fo^2) + (0.0519P)^2 + 1.8287P] where P = (Fo^2 + 2Fc^2)/3
S = 1.04	(Δ/σ)max = 0.003
11621 reflections	Δρmax = 1.08 e Å^−3
800 parameters	Δρmin = −0.44 e Å^−3
2 restraints	Absolute structure: Flack (1983), with how many Friedel pairs?
Primary atom site location: structure-invariant direct methods	Absolute structure parameter: 0.246 (10)

Special details

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 (Ų)

	x	y	z	Uiso*/Ueq
Co1	0.833700 (10)	0.34795 (5)	0.23552 (2)	0.02758 (10)
Co2	1.218513 (10)	0.36283 (5)	0.911351 (19)	0.02835 (10)
Co3	1.023204 (13)	0.89066 (5)	0.55868 (2)	0.03528 (12)
C1	0.87670 (9)	0.5196 (4)	0.46064 (18)	0.0317 (7)
C2	0.91145 (9)	0.5659 (4)	0.46960 (18)	0.0366 (7)
H2	0.9189	0.5513	0.4292	0.044*
C3	0.93475 (9)	0.6328 (4)	0.5376 (2)	0.0370 (7)
C4	0.92436 (9)	0.6514 (4)	0.5987 (2)	0.0350 (8)
H4	0.9400	0.6993	0.6441	0.042*
C5	0.89031 (9)	0.5982 (4)	0.59222 (18)	0.0295 (6)
C6	0.86669 (8)	0.5353 (4)	0.52355 (18)	0.0295 (6)
H6	0.8438	0.5028	0.5188	0.035*
C7	0.85084 (10)	0.4542 (4)	0.38543 (19)	0.0348 (7)
C8	0.97110 (9)	0.6922 (5)	0.5430 (2)	0.0450 (8)
C9	0.88050 (8)	0.6222 (4)	0.66050 (18)	0.0291 (6)
C10	1.12204 (8)	0.6835 (4)	0.6147 (2)	0.0340 (7)
C11	1.14568 (8)	0.6205 (4)	0.68378 (17)	0.0327 (7)
H11	1.1404	0.6295	0.7274	0.039*
C12	1.17730 (8)	0.5439 (4)	0.68921 (17)	0.0277 (6)
C13	1.18618 (8)	0.5378 (4)	0.62540 (16)	0.0275 (6)
H13	1.2077	0.4895	0.6291	0.033*
C14	1.16285 (8)	0.6042 (4)	0.55538 (17)	0.0276 (6)
C15	1.13070 (9)	0.6730 (4)	0.55022 (19)	0.0323 (7)
H15	1.1146	0.7128	0.5031	0.039*
C16	1.08718 (9)	0.7633 (4)	0.6087 (2)	0.0429 (8)
C17	1.20172 (9)	0.4692 (4)	0.76449 (17)	0.0305 (6)
C18	1.17257 (9)	0.6058 (4)	0.48580 (16)	0.0305 (6)
C19	1.01976 (14)	1.3358 (5)	0.3083 (2)	0.0616 (12)
C20	1.04275 (14)	1.3972 (5)	0.2765 (2)	0.0603 (11)
H20	1.0478	1.3365	0.2406	0.072*
C21	1.05817 (11)	1.5446 (5)	0.2965 (2)	0.0490 (9)
C22	1.05093 (12)	1.6375 (5)	0.3492 (2)	0.0535 (10)
H22	1.0611	1.7388	0.3621	0.064*
C23	1.02850 (14)	1.5786 (6)	0.3824 (3)	0.0663 (12)
H23	1.0239	1.6397	0.4189	0.080*
C24	1.01265 (14)	1.4293 (6)	0.3622 (3)	0.0657 (12)
H24	0.9972	1.3912	0.3845	0.079*
C25	1.0050 (2)	1.1705 (7)	0.2856 (3)	0.0811 (2)
H25A	0.9847	1.1752	0.2360	0.097*
H25B	1.0235	1.1038	0.2797	0.097*
C26	1.08276 (11)	1.6076 (6)	0.2591 (3)	0.0622 (11)
H26A	1.1008	1.6781	0.2949	0.075*
H26B	1.0953	1.5188	0.2474	0.075*
C27	1.01427 (11)	1.0163 (4)	0.4050 (2)	0.0494 (8)
H27	1.0385	0.9916	0.4168	0.059*
C28	0.96044 (14)	1.1094 (7)	0.3456 (4)	0.100 (2)
H28	0.9403	1.1603	0.3097	0.120*
C29	0.96214 (11)	1.0353 (6)	0.4103 (3)	0.0726 (13)
H29	0.9432	1.0257	0.4268	0.087*
C30	1.05916 (9)	1.8534 (5)	0.1766 (2)	0.0454 (8)
H30	1.0722	1.9293	0.2131	0.054*
C31	1.03846 (12)	1.6258 (5)	0.1212 (3)	0.0547 (10)
H31	1.0340	1.5170	0.1114	0.066*
C32	1.02334 (13)	1.7432 (4)	0.0738 (2)	0.0483 (8)
H32	1.0064	1.7301	0.0235	0.058*
C33	0.66493 (9)	0.3935 (4)	0.0907 (2)	0.0411 (8)
C34	0.67292 (10)	0.3682 (4)	0.0262 (2)	0.0411 (8)
H34	0.6957	0.3967	0.0284	0.049*
C35	0.64825 (10)	0.3023 (4)	−0.0407 (2)	0.0439 (8)
C36	0.61506 (11)	0.2488 (6)	−0.0404 (3)	0.0637 (12)
H36	0.5982	0.1988	−0.0838	0.076*
C37	0.60758 (12)	0.2704 (7)	0.0240 (3)	0.0771 (15)
H37	0.5855	0.2359	0.0235	0.092*
C38	0.63196 (11)	0.3413 (5)	0.0888 (3)	0.0608 (11)
H38	0.6264	0.3547	0.1319	0.073*
C39	0.69031 (10)	0.4763 (6)	0.1622 (2)	0.0493 (9)
H39A	0.6808	0.5818	0.1649	0.059*
H39B	0.6913	0.4163	0.2070	0.059*
C40	0.65591 (12)	0.2791 (5)	−0.1116 (2)	0.0527 (10)
H40A	0.6646	0.1708	−0.1121	0.063*
H40B	0.6336	0.2922	−0.1569	0.063*
C41	0.75422 (9)	0.3932 (5)	0.2001 (2)	0.0395 (7)
H41	0.7532	0.3069	0.2304	0.047*
C42	0.77332 (10)	0.5634 (5)	0.1397 (2)	0.0454 (9)
H42	0.7883	0.6167	0.1203	0.054*
C43	0.73872 (11)	0.6045 (5)	0.1258 (2)	0.0500 (9)
H43	0.7256	0.6897	0.0961	0.060*
C44	0.68079 (11)	0.5527 (4)	−0.1113 (2)	0.0443 (8)
H44	0.6605	0.6060	−0.1109	0.053*
C45	0.71658 (12)	0.3625 (5)	−0.1148 (3)	0.0569 (12)
H45	0.7263	0.2621	−0.1162	0.068*
C46	0.73280 (12)	0.5052 (5)	−0.1118 (3)	0.0574 (11)
H46	0.7557	0.5195	−0.1123	0.069*
C47	0.90247 (12)	−0.2141 (5)	0.2008 (3)	0.0539 (10)
C48	0.87886 (11)	−0.1601 (5)	0.1295 (3)	0.0522 (11)
H48	0.8544	−0.1502	0.1203	0.063*
C49	0.88990 (11)	−0.1212 (5)	0.0726 (3)	0.0539 (10)
C50	0.92663 (13)	−0.1419 (8)	0.0876 (4)	0.0871 (19)
H50	0.9353	−0.1144	0.0503	0.104*
C51	0.94985 (14)	−0.2023 (9)	0.1570 (4)	0.105 (2)
H51	0.9739	−0.2216	0.1650	0.126*
C52	0.93837 (13)	−0.2346 (7)	0.2146 (3)	0.0754 (14)
H52	0.9546	−0.2702	0.2624	0.090*
C53	0.89022 (15)	−0.2455 (5)	0.2657 (3)	0.0686 (13)
H53A	0.8796	−0.3515	0.2596	0.082*
H53B	0.9110	−0.2429	0.3145	0.082*
C54	0.86549 (11)	−0.0512 (7)	−0.0032 (3)	0.0683 (13)
H54A	0.8756	0.0500	−0.0104	0.082*
H54B	0.8650	−0.1226	−0.0442	0.082*
C55	0.86523 (10)	0.0307 (5)	0.2551 (2)	0.0477 (9)
H55	0.8846	0.0777	0.2476	0.057*
C56	0.83185 (12)	−0.1475 (5)	0.2756 (3)	0.0569 (11)
H56	0.8230	−0.2448	0.2848	0.068*
C57	0.81559 (12)	−0.0032 (5)	0.2682 (3)	0.0577 (11)
H57	0.7934	0.0160	0.2716	0.069*
C58	0.79931 (10)	−0.1172 (5)	−0.0483 (2)	0.0443 (8)
H58	0.7997	−0.2040	−0.0789	0.053*
C59	0.81691 (11)	0.0885 (5)	0.0286 (3)	0.0558 (10)
H59	0.8310	0.1692	0.0603	0.067*
C60	0.78207 (11)	0.0606 (5)	0.0121 (2)	0.0508 (9)
H60	0.7675	0.1193	0.0306	0.061*
N1	0.99640 (7)	0.9767 (4)	0.44781 (17)	0.0465 (7)
N2	0.99305 (12)	1.0966 (5)	0.3421 (2)	0.0742 (12)
N3	1.06230 (8)	1.6941 (4)	0.18881 (18)	0.0462 (7)
N4	1.03573 (8)	1.8886 (4)	0.10787 (17)	0.0450 (7)
N5	0.78300 (7)	0.4332 (4)	0.18614 (16)	0.0371 (6)
N6	0.72710 (7)	0.4932 (4)	0.16494 (18)	0.0393 (6)
N7	0.68316 (9)	0.3936 (4)	−0.11539 (18)	0.0432 (7)
N8	0.71057 (9)	0.6254 (4)	−0.10782 (17)	0.0412 (7)
N9	0.83720 (8)	0.1105 (3)	0.25486 (16)	0.0375 (6)
N10	0.86308 (9)	−0.1245 (3)	0.2673 (2)	0.0470 (8)
N11	0.82815 (9)	−0.0243 (4)	−0.01004 (19)	0.0507 (8)
N12	0.77082 (8)	−0.0709 (4)	−0.03729 (16)	0.0388 (6)
O1	0.82100 (8)	0.4022 (4)	0.37739 (16)	0.0633 (9)
O2	0.86234 (7)	0.4545 (3)	0.33092 (13)	0.0437 (6)
O3	0.98440 (8)	0.6394 (4)	0.49879 (19)	0.0644 (8)
O4	0.98665 (7)	0.8021 (4)	0.59319 (16)	0.0507 (7)
O5	0.90235 (7)	0.6743 (4)	0.72135 (15)	0.0462 (6)
O6	0.84740 (6)	0.5887 (3)	0.64960 (12)	0.0374 (5)
O7	1.06634 (6)	0.8080 (3)	0.54352 (15)	0.0453 (6)
O8	1.08047 (8)	0.7802 (4)	0.66712 (17)	0.0662 (9)
O9	1.19166 (7)	0.4901 (3)	0.82024 (13)	0.0385 (5)
O10	1.22859 (7)	0.3927 (4)	0.77018 (14)	0.0512 (7)
O11	1.20524 (6)	0.5743 (3)	0.49788 (13)	0.0385 (5)
O12	1.14910 (7)	0.6434 (3)	0.42198 (14)	0.0434 (6)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Co1	0.0303 (2)	0.0316 (2)	0.02300 (19)	0.00024 (17)	0.01277 (16)	−0.00072 (16)
Co2	0.0351 (2)	0.0313 (2)	0.0212 (2)	0.00180 (17)	0.01375 (18)	0.00224 (16)
Co3	0.03313 (19)	0.0381 (2)	0.0418 (3)	−0.00110 (19)	0.0225 (2)	0.00081 (18)
C1	0.0349 (16)	0.0375 (17)	0.0241 (15)	−0.0046 (13)	0.0130 (13)	−0.0011 (12)
C2	0.0373 (16)	0.051 (2)	0.0301 (16)	0.0005 (14)	0.0224 (14)	0.0007 (14)
C3	0.0301 (15)	0.049 (2)	0.0348 (17)	−0.0035 (13)	0.0156 (14)	0.0018 (14)
C4	0.0302 (16)	0.045 (2)	0.0309 (18)	−0.0058 (13)	0.0135 (14)	−0.0035 (13)
C5	0.0315 (15)	0.0360 (17)	0.0240 (15)	0.0029 (13)	0.0140 (13)	0.0022 (13)
C6	0.0270 (14)	0.0382 (17)	0.0277 (16)	−0.0057 (13)	0.0153 (13)	0.0019 (13)
C7	0.0442 (18)	0.0360 (18)	0.0278 (16)	−0.0030 (14)	0.0180 (15)	0.0026 (13)
C8	0.0314 (16)	0.064 (2)	0.044 (2)	−0.0013 (15)	0.0195 (16)	0.0092 (17)
C9	0.0299 (15)	0.0352 (16)	0.0247 (15)	0.0046 (13)	0.0134 (13)	0.0031 (13)
C10	0.0285 (14)	0.0422 (18)	0.0350 (17)	0.0010 (13)	0.0166 (14)	0.0037 (13)
C11	0.0308 (14)	0.0472 (18)	0.0262 (15)	0.0040 (13)	0.0179 (13)	0.0072 (13)
C12	0.0312 (14)	0.0323 (15)	0.0226 (15)	−0.0008 (12)	0.0138 (13)	−0.0006 (11)
C13	0.0303 (15)	0.0336 (16)	0.0203 (14)	−0.0036 (12)	0.0115 (12)	0.0008 (11)
C14	0.0279 (14)	0.0358 (16)	0.0222 (14)	−0.0031 (13)	0.0132 (12)	0.0015 (12)
C15	0.0280 (15)	0.0456 (18)	0.0232 (15)	−0.0004 (12)	0.0101 (13)	0.0062 (12)
C16	0.0314 (15)	0.052 (2)	0.051 (2)	0.0041 (14)	0.0224 (16)	0.0108 (16)
C17	0.0400 (17)	0.0303 (16)	0.0215 (15)	0.0045 (13)	0.0124 (13)	0.0040 (11)
C18	0.0381 (17)	0.0370 (16)	0.0186 (15)	−0.0052 (14)	0.0134 (13)	−0.0029 (13)
C19	0.096 (3)	0.050 (2)	0.0300 (19)	−0.007 (2)	0.016 (2)	0.0088 (16)
C20	0.098 (3)	0.053 (2)	0.0288 (19)	0.010 (2)	0.023 (2)	0.0062 (16)
C21	0.060 (2)	0.048 (2)	0.039 (2)	0.0117 (17)	0.0187 (18)	0.0094 (16)
C22	0.068 (3)	0.044 (2)	0.054 (2)	−0.0013 (18)	0.031 (2)	−0.0015 (17)
C23	0.093 (3)	0.064 (3)	0.054 (3)	−0.008 (2)	0.042 (3)	−0.012 (2)
C24	0.083 (3)	0.070 (3)	0.053 (3)	−0.013 (2)	0.036 (2)	0.006 (2)
C25	0.101 (6)	0.072 (3)	0.034 (2)	−0.037 (4)	0.012 (3)	0.010 (2)
C26	0.056 (2)	0.081 (3)	0.054 (2)	0.026 (2)	0.027 (2)	0.029 (2)
C27	0.062 (2)	0.043 (2)	0.0372 (19)	−0.0018 (16)	0.0137 (17)	0.0066 (15)
C28	0.063 (3)	0.090 (4)	0.085 (4)	−0.011 (3)	−0.036 (3)	0.039 (3)
C29	0.0394 (19)	0.076 (3)	0.083 (3)	−0.0050 (19)	0.003 (2)	0.010 (3)
C30	0.0425 (17)	0.058 (2)	0.0362 (19)	0.0003 (15)	0.0157 (16)	0.0003 (15)
C31	0.066 (3)	0.048 (2)	0.050 (2)	0.0044 (18)	0.024 (2)	0.0058 (17)
C32	0.063 (2)	0.0434 (17)	0.0320 (16)	−0.003 (2)	0.0119 (15)	−0.0005 (18)
C33	0.0334 (16)	0.0413 (19)	0.055 (2)	0.0097 (14)	0.0242 (16)	0.0046 (16)
C34	0.0332 (17)	0.045 (2)	0.048 (2)	−0.0034 (14)	0.0192 (16)	−0.0005 (15)
C35	0.0402 (18)	0.0295 (18)	0.061 (2)	−0.0023 (14)	0.0188 (18)	−0.0015 (16)
C36	0.044 (2)	0.065 (3)	0.076 (3)	−0.0137 (18)	0.016 (2)	−0.020 (2)
C37	0.046 (2)	0.096 (4)	0.103 (4)	−0.019 (2)	0.044 (3)	−0.019 (3)
C38	0.044 (2)	0.075 (3)	0.071 (3)	−0.0021 (19)	0.032 (2)	−0.003 (2)
C39	0.0334 (17)	0.070 (3)	0.046 (2)	0.0090 (17)	0.0180 (16)	−0.0026 (18)
C40	0.062 (2)	0.037 (2)	0.053 (2)	−0.0155 (17)	0.016 (2)	−0.0108 (16)
C41	0.0369 (17)	0.046 (2)	0.0390 (19)	0.0025 (15)	0.0187 (15)	0.0085 (16)
C42	0.0419 (18)	0.047 (2)	0.044 (2)	−0.0026 (15)	0.0124 (17)	0.0144 (16)
C43	0.052 (2)	0.037 (2)	0.051 (2)	0.0061 (16)	0.0092 (19)	0.0096 (17)
C44	0.055 (2)	0.0317 (19)	0.053 (2)	0.0009 (15)	0.0287 (18)	−0.0012 (15)
C45	0.063 (3)	0.034 (2)	0.073 (3)	0.0094 (17)	0.027 (2)	−0.0030 (18)
C46	0.057 (2)	0.045 (2)	0.075 (3)	0.0027 (17)	0.031 (2)	−0.0091 (19)
C47	0.056 (2)	0.031 (2)	0.075 (3)	0.0022 (16)	0.026 (2)	−0.0008 (18)
C48	0.040 (2)	0.046 (2)	0.076 (3)	−0.0025 (15)	0.029 (2)	−0.0077 (19)
C49	0.0373 (19)	0.065 (3)	0.061 (3)	−0.0113 (18)	0.0203 (19)	−0.015 (2)
C50	0.047 (3)	0.138 (6)	0.092 (4)	−0.005 (3)	0.045 (3)	−0.003 (4)
C51	0.043 (2)	0.166 (7)	0.109 (5)	0.016 (3)	0.035 (3)	0.011 (5)
C52	0.052 (2)	0.087 (4)	0.086 (4)	0.014 (2)	0.027 (3)	0.005 (3)
C53	0.089 (3)	0.036 (2)	0.094 (4)	0.017 (2)	0.050 (3)	0.014 (2)
C54	0.044 (2)	0.097 (4)	0.073 (3)	−0.023 (2)	0.033 (2)	−0.015 (3)
C55	0.049 (2)	0.0342 (19)	0.064 (3)	−0.0012 (15)	0.0265 (19)	0.0047 (16)
C56	0.064 (3)	0.039 (2)	0.073 (3)	−0.0108 (18)	0.033 (2)	0.0069 (19)
C57	0.054 (2)	0.048 (2)	0.079 (3)	−0.0028 (18)	0.035 (2)	0.010 (2)
C58	0.0407 (19)	0.055 (2)	0.044 (2)	−0.0129 (17)	0.0235 (17)	−0.0155 (17)
C59	0.053 (2)	0.048 (2)	0.058 (3)	−0.0123 (18)	0.013 (2)	−0.0193 (19)
C60	0.051 (2)	0.050 (2)	0.045 (2)	0.0028 (17)	0.0120 (18)	−0.0127 (17)
N1	0.0402 (14)	0.0478 (17)	0.0408 (16)	0.0028 (12)	0.0045 (13)	0.0083 (13)
N2	0.091 (3)	0.065 (2)	0.0373 (19)	−0.020 (2)	−0.0067 (19)	0.0183 (16)
N3	0.0461 (15)	0.0520 (18)	0.0407 (17)	0.0064 (13)	0.0171 (14)	0.0080 (13)
N4	0.0441 (16)	0.0501 (18)	0.0401 (17)	0.0016 (12)	0.0158 (14)	0.0003 (12)
N5	0.0317 (13)	0.0466 (17)	0.0342 (15)	0.0009 (12)	0.0142 (12)	0.0060 (12)
N6	0.0302 (14)	0.0468 (17)	0.0401 (16)	0.0078 (12)	0.0128 (13)	0.0024 (12)
N7	0.0554 (17)	0.0328 (16)	0.0444 (17)	−0.0019 (13)	0.0229 (15)	−0.0051 (13)
N8	0.0517 (18)	0.0335 (15)	0.0416 (18)	0.0041 (12)	0.0216 (15)	0.0040 (12)
N9	0.0451 (15)	0.0330 (14)	0.0369 (16)	0.0009 (13)	0.0187 (14)	0.0021 (11)
N10	0.062 (2)	0.0278 (15)	0.055 (2)	0.0016 (13)	0.0273 (17)	0.0043 (13)
N11	0.0424 (17)	0.062 (2)	0.0483 (19)	−0.0107 (15)	0.0187 (15)	−0.0077 (15)
N12	0.0387 (14)	0.0424 (17)	0.0362 (16)	−0.0041 (12)	0.0156 (13)	−0.0074 (12)
O1	0.0578 (18)	0.095 (2)	0.0349 (15)	−0.0405 (17)	0.0152 (13)	−0.0052 (15)
O2	0.0546 (14)	0.0548 (15)	0.0264 (12)	−0.0092 (12)	0.0211 (11)	−0.0103 (11)
O3	0.0546 (16)	0.076 (2)	0.082 (2)	−0.0042 (13)	0.0476 (17)	−0.0020 (15)
O4	0.0358 (13)	0.0724 (19)	0.0463 (16)	−0.0151 (13)	0.0186 (12)	0.0008 (13)
O5	0.0465 (14)	0.0647 (17)	0.0266 (13)	−0.0065 (12)	0.0134 (12)	−0.0148 (11)
O6	0.0324 (11)	0.0578 (16)	0.0264 (11)	0.0010 (10)	0.0164 (10)	0.0023 (10)
O7	0.0299 (12)	0.0537 (16)	0.0479 (16)	0.0108 (11)	0.0107 (12)	−0.0028 (12)
O8	0.0665 (17)	0.084 (2)	0.073 (2)	0.0311 (15)	0.0534 (17)	0.0310 (16)
O9	0.0526 (13)	0.0450 (14)	0.0242 (11)	0.0130 (10)	0.0216 (10)	0.0073 (9)
O10	0.0534 (16)	0.0716 (19)	0.0305 (13)	0.0307 (14)	0.0185 (12)	0.0079 (13)
O11	0.0402 (12)	0.0542 (16)	0.0281 (12)	0.0005 (11)	0.0209 (10)	0.0013 (10)
O12	0.0443 (14)	0.0631 (18)	0.0216 (12)	−0.0033 (11)	0.0117 (11)	0.0086 (11)

Geometric parameters (Å, º)

Co1—O2	1.929 (2)	C31—N3	1.380 (5)
Co1—O6^i	1.976 (2)	C31—H31	0.9300
Co1—N5	2.007 (3)	C32—N4	1.373 (4)
Co1—N9	2.012 (3)	C32—H32	0.9300
Co2—O9	1.945 (2)	C33—C38	1.381 (5)
Co2—O11^ii	1.975 (2)	C33—C34	1.388 (5)
Co2—N12^iii	2.014 (3)	C33—C39	1.501 (6)
Co2—N8^iv	2.019 (3)	C34—C35	1.376 (5)
Co3—O4	1.968 (2)	C34—H34	0.9300
Co3—O7	1.986 (2)	C35—C36	1.408 (5)
Co3—N4^v	2.036 (3)	C35—C40	1.497 (5)
Co3—N1	2.067 (3)	C36—C37	1.372 (7)
C1—C2	1.393 (4)	C36—H36	0.9300
C1—C6	1.399 (4)	C37—C38	1.364 (7)
C1—C7	1.493 (5)	C37—H37	0.9300
C2—C3	1.374 (5)	C38—H38	0.9300
C2—H2	0.9300	C39—N6	1.464 (4)
C3—C4	1.379 (5)	C39—H39A	0.9700
C3—C8	1.507 (4)	C39—H39B	0.9700
C4—C5	1.397 (5)	C40—N7	1.476 (5)
C4—H4	0.9300	C40—H40A	0.9700
C5—C6	1.373 (5)	C40—H40B	0.9700
C5—C9	1.500 (4)	C41—N6	1.325 (4)
C6—H6	0.9300	C41—N5	1.325 (4)
C7—O1	1.227 (4)	C41—H41	0.9300
C7—O2	1.281 (4)	C42—C43	1.353 (5)
C8—O3	1.234 (5)	C42—N5	1.353 (4)
C8—O4	1.290 (5)	C42—H42	0.9300
C9—O5	1.218 (4)	C43—N6	1.378 (5)
C9—O6	1.293 (4)	C43—H43	0.9300
C10—C11	1.379 (5)	C44—N8	1.319 (5)
C10—C15	1.391 (4)	C44—N7	1.337 (5)
C10—C16	1.514 (4)	C44—H44	0.9300
C11—C12	1.389 (4)	C45—C46	1.348 (6)
C11—H11	0.9300	C45—N7	1.363 (5)
C12—C13	1.383 (4)	C45—H45	0.9300
C12—C17	1.507 (4)	C46—N8	1.365 (5)
C13—C14	1.398 (4)	C46—H46	0.9300
C13—H13	0.9300	C47—C52	1.371 (6)
C14—C15	1.381 (4)	C47—C48	1.381 (6)
C14—C18	1.508 (4)	C47—C53	1.510 (6)
C15—H15	0.9300	C48—C49	1.351 (6)
C16—O8	1.240 (4)	C48—H48	0.9300
C16—O7	1.241 (4)	C49—C50	1.399 (6)
C17—O10	1.222 (4)	C49—C54	1.497 (7)
C17—O9	1.277 (4)	C50—C51	1.370 (8)
C18—O12	1.242 (4)	C50—H50	0.9300
C18—O11	1.268 (4)	C51—C52	1.361 (8)
C19—C20	1.381 (6)	C51—H51	0.9300
C19—C24	1.396 (6)	C52—H52	0.9300
C19—C25	1.497 (7)	C53—N10	1.494 (5)
C20—C21	1.363 (6)	C53—H53A	0.9700
C20—H20	0.9300	C53—H53B	0.9700
C21—C22	1.379 (5)	C54—N11	1.471 (5)
C21—C26	1.514 (5)	C54—H54A	0.9700
C22—C23	1.374 (6)	C54—H54B	0.9700
C22—H22	0.9300	C55—N9	1.306 (5)
C23—C24	1.384 (6)	C55—N10	1.325 (5)
C23—H23	0.9300	C55—H55	0.9300
C24—H24	0.9300	C56—N10	1.337 (5)
C25—N2	1.465 (6)	C56—C57	1.352 (6)
C25—H25A	0.9700	C56—H56	0.9300
C25—H25B	0.9700	C57—N9	1.375 (5)
C26—N3	1.448 (5)	C57—H57	0.9300
C26—H26A	0.9700	C58—N12	1.299 (4)
C26—H26B	0.9700	C58—N11	1.344 (5)
C27—N1	1.316 (5)	C58—H58	0.9300
C27—N2	1.336 (5)	C59—C60	1.329 (5)
C27—H27	0.9300	C59—N11	1.371 (5)
C28—C29	1.345 (8)	C59—H59	0.9300
C28—N2	1.341 (7)	C60—N12	1.395 (5)
C28—H28	0.9300	C60—H60	0.9300
C29—N1	1.367 (5)	N4—Co3^vi	2.036 (3)
C29—H29	0.9300	N8—Co2^vii	2.019 (3)
C30—N4	1.301 (5)	N12—Co2^viii	2.014 (3)
C30—N3	1.348 (5)	O6—Co1^ii	1.976 (2)
C30—H30	0.9300	O11—Co2^i	1.975 (2)
C31—C32	1.305 (5)
O2—Co1—O6^i	112.58 (10)	C37—C36—C35	119.9 (4)
O2—Co1—N5	113.14 (12)	C37—C36—H36	120.1
O6^i—Co1—N5	94.78 (10)	C35—C36—H36	120.1
O2—Co1—N9	108.21 (12)	C38—C37—C36	121.3 (4)
O6^i—Co1—N9	112.98 (11)	C38—C37—H37	119.4
N5—Co1—N9	114.82 (12)	C36—C37—H37	119.4
O9—Co2—O11^ii	110.32 (10)	C37—C38—C33	120.2 (4)
O9—Co2—N12^iii	112.67 (12)	C37—C38—H38	119.9
O11^ii—Co2—N12^iii	95.68 (11)	C33—C38—H38	119.9
O9—Co2—N8^iv	112.65 (12)	N6—C39—C33	113.3 (3)
O11^ii—Co2—N8^iv	109.52 (11)	N6—C39—H39A	108.9
N12^iii—Co2—N8^iv	114.69 (12)	C33—C39—H39A	108.9
O4—Co3—O7	136.24 (10)	N6—C39—H39B	108.9
O4—Co3—N4^v	105.85 (12)	C33—C39—H39B	108.9
O7—Co3—N4^v	107.86 (11)	H39A—C39—H39B	107.7
O4—Co3—N1	107.75 (12)	N7—C40—C35	112.0 (3)
O7—Co3—N1	96.46 (11)	N7—C40—H40A	109.2
N4^v—Co3—N1	94.74 (12)	C35—C40—H40A	109.2
C2—C1—C6	118.6 (3)	N7—C40—H40B	109.2
C2—C1—C7	120.4 (3)	C35—C40—H40B	109.2
C6—C1—C7	121.0 (3)	H40A—C40—H40B	107.9
C3—C2—C1	120.6 (3)	N6—C41—N5	110.5 (3)
C3—C2—H2	119.7	N6—C41—H41	124.7
C1—C2—H2	119.7	N5—C41—H41	124.7
C2—C3—C4	120.4 (3)	C43—C42—N5	110.0 (3)
C2—C3—C8	119.0 (3)	C43—C42—H42	125.0
C4—C3—C8	120.6 (3)	N5—C42—H42	125.0
C3—C4—C5	119.9 (3)	C42—C43—N6	105.2 (3)
C3—C4—H4	120.0	C42—C43—H43	127.4
C5—C4—H4	120.0	N6—C43—H43	127.4
C6—C5—C4	119.6 (3)	N8—C44—N7	112.1 (3)
C6—C5—C9	122.9 (3)	N8—C44—H44	123.9
C4—C5—C9	117.5 (3)	N7—C44—H44	123.9
C5—C6—C1	120.8 (3)	C46—C45—N7	106.8 (4)
C5—C6—H6	119.6	C46—C45—H45	126.6
C1—C6—H6	119.6	N7—C45—H45	126.6
O1—C7—O2	123.0 (3)	C45—C46—N8	109.7 (4)
O1—C7—C1	121.9 (3)	C45—C46—H46	125.1
O2—C7—C1	115.2 (3)	N8—C46—H46	125.1
O3—C8—O4	122.4 (3)	C52—C47—C48	119.6 (5)
O3—C8—C3	120.1 (4)	C52—C47—C53	118.6 (5)
O4—C8—C3	117.4 (3)	C48—C47—C53	121.8 (4)
O5—C9—O6	122.8 (3)	C49—C48—C47	122.5 (4)
O5—C9—C5	121.4 (3)	C49—C48—H48	118.8
O6—C9—C5	115.8 (3)	C47—C48—H48	118.8
C11—C10—C15	119.0 (3)	C48—C49—C50	117.3 (5)
C11—C10—C16	120.7 (3)	C48—C49—C54	123.7 (4)
C15—C10—C16	120.2 (3)	C50—C49—C54	119.0 (4)
C10—C11—C12	121.0 (3)	C51—C50—C49	120.5 (5)
C10—C11—H11	119.5	C51—C50—H50	119.8
C12—C11—H11	119.5	C49—C50—H50	119.8
C13—C12—C11	119.6 (3)	C52—C51—C50	121.1 (5)
C13—C12—C17	120.6 (3)	C52—C51—H51	119.4
C11—C12—C17	119.9 (3)	C50—C51—H51	119.4
C12—C13—C14	120.0 (3)	C51—C52—C47	119.0 (5)
C12—C13—H13	120.0	C51—C52—H52	120.5
C14—C13—H13	120.0	C47—C52—H52	120.5
C15—C14—C13	119.5 (3)	N10—C53—C47	111.7 (4)
C15—C14—C18	119.3 (3)	N10—C53—H53A	109.3
C13—C14—C18	121.2 (3)	C47—C53—H53A	109.3
C14—C15—C10	120.8 (3)	N10—C53—H53B	109.3
C14—C15—H15	119.6	C47—C53—H53B	109.3
C10—C15—H15	119.6	H53A—C53—H53B	107.9
O8—C16—O7	123.2 (3)	N11—C54—C49	114.0 (3)
O8—C16—C10	120.1 (3)	N11—C54—H54A	108.8
O7—C16—C10	116.8 (3)	C49—C54—H54A	108.8
O10—C17—O9	123.6 (3)	N11—C54—H54B	108.8
O10—C17—C12	121.7 (3)	C49—C54—H54B	108.8
O9—C17—C12	114.7 (3)	H54A—C54—H54B	107.7
O12—C18—O11	124.3 (3)	N9—C55—N10	112.6 (3)
O12—C18—C14	119.1 (3)	N9—C55—H55	123.7
O11—C18—C14	116.4 (3)	N10—C55—H55	123.7
C20—C19—C24	118.0 (4)	N10—C56—C57	107.3 (3)
C20—C19—C25	118.4 (4)	N10—C56—H56	126.4
C24—C19—C25	123.6 (4)	C57—C56—H56	126.4
C21—C20—C19	121.7 (4)	C56—C57—N9	108.7 (4)
C21—C20—H20	119.2	C56—C57—H57	125.6
C19—C20—H20	119.2	N9—C57—H57	125.6
C20—C21—C22	120.4 (4)	N12—C58—N11	111.7 (3)
C20—C21—C26	119.6 (4)	N12—C58—H58	124.2
C22—C21—C26	120.0 (4)	N11—C58—H58	124.2
C23—C22—C21	119.3 (4)	C60—C59—N11	106.9 (3)
C23—C22—H22	120.4	C60—C59—H59	126.5
C21—C22—H22	120.4	N11—C59—H59	126.5
C22—C23—C24	120.6 (4)	C59—C60—N12	109.2 (3)
C22—C23—H23	119.7	C59—C60—H60	125.4
C24—C23—H23	119.7	N12—C60—H60	125.4
C23—C24—C19	120.1 (4)	C27—N1—C29	105.9 (3)
C23—C24—H24	119.9	C27—N1—Co3	121.0 (2)
C19—C24—H24	119.9	C29—N1—Co3	131.7 (3)
N2—C25—C19	112.7 (4)	C27—N2—C28	107.0 (4)
N2—C25—H25A	109.0	C27—N2—C25	125.4 (5)
C19—C25—H25A	109.0	C28—N2—C25	127.4 (5)
N2—C25—H25B	109.0	C30—N3—C31	105.4 (3)
C19—C25—H25B	109.0	C30—N3—C26	129.0 (4)
H25A—C25—H25B	107.8	C31—N3—C26	125.2 (4)
N3—C26—C21	111.1 (3)	C30—N4—C32	104.7 (3)
N3—C26—H26A	109.4	C30—N4—Co3^vi	127.6 (3)
C21—C26—H26A	109.4	C32—N4—Co3^vi	127.5 (3)
N3—C26—H26B	109.4	C41—N5—C42	106.2 (3)
C21—C26—H26B	109.4	C41—N5—Co1	128.5 (2)
H26A—C26—H26B	108.0	C42—N5—Co1	124.5 (2)
N1—C27—N2	111.0 (4)	C41—N6—C43	108.0 (3)
N1—C27—H27	124.5	C41—N6—C39	125.2 (3)
N2—C27—H27	124.5	C43—N6—C39	126.5 (3)
C29—C28—N2	107.8 (4)	C44—N7—C45	106.3 (3)
C29—C28—H28	126.1	C44—N7—C40	124.8 (3)
N2—C28—H28	126.1	C45—N7—C40	128.5 (3)
C28—C29—N1	108.4 (5)	C44—N8—C46	105.0 (3)
C28—C29—H29	125.8	C44—N8—Co2^vii	122.5 (2)
N1—C29—H29	125.8	C46—N8—Co2^vii	132.2 (3)
N4—C30—N3	112.0 (3)	C55—N9—C57	104.6 (3)
N4—C30—H30	124.0	C55—N9—Co1	120.2 (2)
N3—C30—H30	124.0	C57—N9—Co1	135.2 (3)
C32—C31—N3	106.8 (4)	C55—N10—C56	106.8 (3)
C32—C31—H31	126.6	C55—N10—C53	124.1 (3)
N3—C31—H31	126.6	C56—N10—C53	129.0 (3)
C31—C32—N4	111.0 (4)	C58—N11—C59	106.7 (3)
C31—C32—H32	124.5	C58—N11—C54	126.3 (4)
N4—C32—H32	124.5	C59—N11—C54	126.5 (4)
C38—C33—C34	118.6 (4)	C58—N12—C60	105.5 (3)
C38—C33—C39	118.3 (4)	C58—N12—Co2^viii	131.2 (2)
C34—C33—C39	123.1 (3)	C60—N12—Co2^viii	122.7 (2)
C35—C34—C33	122.1 (3)	C7—O2—Co1	118.4 (2)
C35—C34—H34	118.9	C8—O4—Co3	103.5 (2)
C33—C34—H34	118.9	C9—O6—Co1^ii	114.3 (2)
C34—C35—C36	117.7 (4)	C16—O7—Co3	104.4 (2)
C34—C35—C40	122.9 (3)	C17—O9—Co2	114.0 (2)
C36—C35—C40	119.3 (4)	C18—O11—Co2^i	113.1 (2)
C6—C1—C2—C3	−3.2 (5)	C28—C29—N1—Co3	166.0 (4)
C7—C1—C2—C3	177.0 (3)	O4—Co3—N1—C27	−167.6 (3)
C1—C2—C3—C4	1.7 (5)	O7—Co3—N1—C27	−24.5 (3)
C1—C2—C3—C8	−175.6 (3)	N4^v—Co3—N1—C27	84.1 (3)
C2—C3—C4—C5	1.6 (5)	O4—Co3—N1—C29	28.1 (4)
C8—C3—C4—C5	178.9 (3)	O7—Co3—N1—C29	171.1 (4)
C3—C4—C5—C6	−3.4 (5)	N4^v—Co3—N1—C29	−80.3 (4)
C3—C4—C5—C9	−179.8 (3)	N1—C27—N2—C28	0.4 (5)
C4—C5—C6—C1	1.9 (5)	N1—C27—N2—C25	174.4 (4)
C9—C5—C6—C1	178.1 (3)	C29—C28—N2—C27	−0.5 (6)
C2—C1—C6—C5	1.4 (5)	C29—C28—N2—C25	−174.3 (5)
C7—C1—C6—C5	−178.8 (3)	C19—C25—N2—C27	−85.7 (7)
C2—C1—C7—O1	174.9 (4)	C19—C25—N2—C28	87.1 (7)
C6—C1—C7—O1	−5.0 (5)	N4—C30—N3—C31	−0.2 (4)
C2—C1—C7—O2	−4.1 (5)	N4—C30—N3—C26	−173.9 (3)
C6—C1—C7—O2	176.0 (3)	C32—C31—N3—C30	0.9 (4)
C2—C3—C8—O3	−22.2 (5)	C32—C31—N3—C26	174.9 (3)
C4—C3—C8—O3	160.4 (4)	C21—C26—N3—C30	102.9 (5)
C2—C3—C8—O4	155.5 (3)	C21—C26—N3—C31	−69.7 (5)
C4—C3—C8—O4	−21.8 (5)	N3—C30—N4—C32	−0.5 (4)
C6—C5—C9—O5	178.0 (3)	N3—C30—N4—Co3^vi	−176.1 (2)
C4—C5—C9—O5	−5.7 (5)	C31—C32—N4—C30	1.1 (5)
C6—C5—C9—O6	−4.0 (5)	C31—C32—N4—Co3^vi	176.7 (3)
C4—C5—C9—O6	172.3 (3)	N6—C41—N5—C42	−0.4 (4)
C15—C10—C11—C12	−1.6 (5)	N6—C41—N5—Co1	170.1 (2)
C16—C10—C11—C12	178.5 (3)	C43—C42—N5—C41	0.6 (5)
C10—C11—C12—C13	3.4 (5)	C43—C42—N5—Co1	−170.4 (3)
C10—C11—C12—C17	−177.0 (3)	O2—Co1—N5—C41	−84.7 (3)
C11—C12—C13—C14	−2.0 (5)	O6^i—Co1—N5—C41	158.3 (3)
C17—C12—C13—C14	178.5 (3)	N9—Co1—N5—C41	40.2 (4)
C12—C13—C14—C15	−1.2 (5)	O2—Co1—N5—C42	84.2 (3)
C12—C13—C14—C18	177.3 (3)	O6^i—Co1—N5—C42	−32.8 (3)
C13—C14—C15—C10	3.0 (5)	N9—Co1—N5—C42	−150.9 (3)
C18—C14—C15—C10	−175.6 (3)	N5—C41—N6—C43	0.1 (4)
C11—C10—C15—C14	−1.6 (5)	N5—C41—N6—C39	174.2 (3)
C16—C10—C15—C14	178.3 (3)	C42—C43—N6—C41	0.3 (4)
C11—C10—C16—O8	3.8 (5)	C42—C43—N6—C39	−173.7 (4)
C15—C10—C16—O8	−176.1 (3)	C33—C39—N6—C41	−94.9 (5)
C11—C10—C16—O7	−175.7 (3)	C33—C39—N6—C43	78.1 (5)
C15—C10—C16—O7	4.5 (5)	N8—C44—N7—C45	−0.3 (5)
C13—C12—C17—O10	−4.8 (5)	N8—C44—N7—C40	173.2 (3)
C11—C12—C17—O10	175.6 (3)	C46—C45—N7—C44	−1.1 (5)
C13—C12—C17—O9	176.3 (3)	C46—C45—N7—C40	−174.2 (4)
C11—C12—C17—O9	−3.2 (4)	C35—C40—N7—C44	−54.8 (5)
C15—C14—C18—O12	−12.2 (5)	C35—C40—N7—C45	117.2 (5)
C13—C14—C18—O12	169.3 (3)	N7—C44—N8—C46	1.5 (4)
C15—C14—C18—O11	164.9 (3)	N7—C44—N8—Co2^vii	−172.7 (2)
C13—C14—C18—O11	−13.6 (5)	C45—C46—N8—C44	−2.1 (5)
C24—C19—C20—C21	−0.1 (7)	C45—C46—N8—Co2^vii	171.2 (3)
C25—C19—C20—C21	−177.8 (5)	N10—C55—N9—C57	0.2 (5)
C19—C20—C21—C22	−0.4 (7)	N10—C55—N9—Co1	−178.8 (3)
C19—C20—C21—C26	−179.1 (4)	C56—C57—N9—C55	−0.3 (5)
C20—C21—C22—C23	1.1 (7)	C56—C57—N9—Co1	178.6 (3)
C26—C21—C22—C23	179.9 (4)	O2—Co1—N9—C55	−81.4 (3)
C21—C22—C23—C24	−1.4 (7)	O6^i—Co1—N9—C55	43.9 (3)
C22—C23—C24—C19	0.9 (8)	N5—Co1—N9—C55	151.1 (3)
C20—C19—C24—C23	−0.1 (7)	O2—Co1—N9—C57	99.8 (4)
C25—C19—C24—C23	177.4 (5)	O6^i—Co1—N9—C57	−134.8 (4)
C20—C19—C25—N2	158.1 (5)	N5—Co1—N9—C57	−27.6 (4)
C24—C19—C25—N2	−19.3 (8)	N9—C55—N10—C56	−0.1 (5)
C20—C21—C26—N3	89.1 (5)	N9—C55—N10—C53	176.1 (4)
C22—C21—C26—N3	−89.6 (5)	C57—C56—N10—C55	0.0 (5)
N2—C28—C29—N1	0.4 (7)	C57—C56—N10—C53	−176.1 (5)
N3—C31—C32—N4	−1.2 (5)	C47—C53—N10—C55	−40.9 (6)
C38—C33—C34—C35	4.2 (6)	C47—C53—N10—C56	134.5 (5)
C39—C33—C34—C35	−175.2 (4)	N12—C58—N11—C59	0.6 (5)
C33—C34—C35—C36	−4.9 (6)	N12—C58—N11—C54	173.5 (4)
C33—C34—C35—C40	177.9 (4)	C60—C59—N11—C58	−0.3 (5)
C34—C35—C36—C37	3.2 (7)	C60—C59—N11—C54	−173.3 (4)
C40—C35—C36—C37	−179.5 (4)	C49—C54—N11—C58	−101.6 (5)
C35—C36—C37—C38	−0.9 (8)	C49—C54—N11—C59	70.0 (6)
C36—C37—C38—C33	0.1 (8)	N11—C58—N12—C60	−0.5 (5)
C34—C33—C38—C37	−1.7 (7)	N11—C58—N12—Co2^viii	170.2 (3)
C39—C33—C38—C37	177.8 (4)	C59—C60—N12—C58	0.3 (5)
C38—C33—C39—N6	166.8 (4)	C59—C60—N12—Co2^viii	−171.4 (3)
C34—C33—C39—N6	−13.8 (5)	O1—C7—O2—Co1	−6.8 (5)
C34—C35—C40—N7	−26.0 (5)	C1—C7—O2—Co1	172.2 (2)
C36—C35—C40—N7	156.9 (4)	O6^i—Co1—O2—C7	163.6 (2)
N5—C42—C43—N6	−0.6 (5)	N5—Co1—O2—C7	57.5 (3)
N7—C45—C46—N8	2.0 (5)	N9—Co1—O2—C7	−70.9 (3)
C52—C47—C48—C49	−2.2 (7)	O3—C8—O4—Co3	15.5 (4)
C53—C47—C48—C49	175.4 (4)	C3—C8—O4—Co3	−162.2 (3)
C47—C48—C49—C50	1.8 (7)	O7—Co3—O4—C8	−61.2 (3)
C47—C48—C49—C54	−175.4 (4)	N4^v—Co3—O4—C8	159.6 (2)
C48—C49—C50—C51	1.3 (8)	N1—Co3—O4—C8	59.1 (3)
C54—C49—C50—C51	178.6 (6)	O5—C9—O6—Co1^ii	6.6 (4)
C49—C50—C51—C52	−4.0 (11)	C5—C9—O6—Co1^ii	−171.3 (2)
C50—C51—C52—C47	3.5 (10)	O8—C16—O7—Co3	−3.3 (4)
C48—C47—C52—C51	−0.5 (8)	C10—C16—O7—Co3	176.2 (2)
C53—C47—C52—C51	−178.2 (5)	O4—Co3—O7—C16	−61.5 (3)
C52—C47—C53—N10	139.9 (5)	N4^v—Co3—O7—C16	77.2 (3)
C48—C47—C53—N10	−37.7 (6)	N1—Co3—O7—C16	174.3 (2)
C48—C49—C54—N11	1.4 (7)	O10—C17—O9—Co2	−8.9 (4)
C50—C49—C54—N11	−175.7 (5)	C12—C17—O9—Co2	169.9 (2)
N10—C56—C57—N9	0.2 (6)	O11^ii—Co2—O9—C17	172.5 (2)
N11—C59—C60—N12	0.0 (5)	N12^iii—Co2—O9—C17	66.9 (3)
N2—C27—N1—C29	−0.2 (5)	N8^iv—Co2—O9—C17	−64.8 (3)
N2—C27—N1—Co3	−168.1 (3)	O12—C18—O11—Co2^i	13.0 (4)
C28—C29—N1—C27	−0.2 (6)	C14—C18—O11—Co2^i	−163.9 (2)

Symmetry codes: (i) x, −y+1, z−1/2; (ii) x, −y+1, z+1/2; (iii) x+1/2, y+1/2, z+1; (iv) x+1/2, y−1/2, z+1; (v) x, −y+3, z+1/2; (vi) x, −y+3, z−1/2; (vii) x−1/2, y+1/2, z−1; (viii) x−1/2, y−1/2, z−1.

(II) poly[diaquabis[µ₃-benzene-1,3,5-tricarboxylato- κ³O¹:O³:O⁵]tris[µ₂-1,4-bis(imidazol-1- ylmethyl)benzene-κ²N:N']tricobalt(II)] monohydrate]

Crystal data

[Co3(C9H3O6)2(C14H14N4)3(H2O)2]·H2O	F(000) = 1398
Mr = 1359.94	Dx = 1.530 Mg m^−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71069 Å
Hall symbol: -P 2ybc	Cell parameters from 6672 reflections
a = 14.160 (4) Å	θ = 3.0–27.5°
b = 10.105 (3) Å	µ = 0.91 mm^−1
c = 20.927 (4) Å	T = 293 K
β = 99.730 (6)°	Block, violet
V = 2951.3 (14) Å^3	0.31 × 0.28 × 0.21 mm
Z = 2

Data collection

Rigaku R-AXIS RAPID diffractometer	6651 independent reflections
Radiation source: fine-focus sealed tube	3309 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.114
ω scans	θmax = 27.5°, θmin = 3.0°
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	h = −18→18
Tmin = 0.77, Tmax = 0.83	k = −12→13
24924 measured reflections	l = −24→27

Refinement

Refinement on F^2	Secondary atom site location: difference Fourier map
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.074	H atoms treated by a mixture of independent and constrained refinement
wR(F^2) = 0.165	w = 1/[σ^2(Fo^2) + (0.0501P)^2] where P = (Fo^2 + 2Fc^2)/3
S = 1.13	(Δ/σ)max < 0.001
6651 reflections	Δρmax = 0.71 e Å^−3
413 parameters	Δρmin = −0.69 e Å^−3
0 restraints	Extinction correction: SHELXL, Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
Primary atom site location: structure-invariant direct methods	Extinction coefficient: 0.0016 (4)

Special details

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 (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
Co1	0.0000	0.0000	0.0000	0.0452 (3)
Co2	−0.39399 (5)	−0.31962 (6)	0.18718 (3)	0.0407 (2)
C1	−0.2211 (4)	0.1803 (5)	0.0839 (2)	0.0376 (11)
C2	−0.2593 (4)	0.0615 (4)	0.1011 (2)	0.0358 (11)
H2	−0.2357	−0.0175	0.0873	0.043*
C3	−0.3315 (4)	0.0576 (4)	0.1382 (2)	0.0345 (11)
C4	−0.3659 (4)	0.1764 (4)	0.1587 (2)	0.0360 (11)
H4	−0.4155	0.1756	0.1827	0.043*
C5	−0.3271 (4)	0.2959 (4)	0.1437 (2)	0.0379 (11)
C6	−0.2560 (4)	0.2975 (4)	0.1055 (2)	0.0395 (12)
H6	−0.2314	0.3779	0.0943	0.047*
C7	−0.1441 (4)	0.1804 (5)	0.0434 (2)	0.0429 (12)
C8	−0.3682 (4)	−0.0701 (4)	0.1591 (2)	0.0380 (11)
C9	−0.3577 (4)	0.4225 (5)	0.1720 (2)	0.0435 (13)
C10	0.0442 (4)	0.0452 (5)	−0.2916 (2)	0.0490 (13)
C11	0.0323 (5)	0.0285 (6)	−0.3577 (3)	0.0666 (18)
H11	−0.0145	0.0767	−0.3845	0.080*
C12	0.0893 (5)	−0.0590 (6)	−0.3848 (3)	0.0678 (18)
H12	0.0801	−0.0690	−0.4296	0.081*
C13	0.1586 (4)	−0.1309 (6)	−0.3469 (3)	0.0512 (14)
C14	0.1706 (5)	−0.1139 (7)	−0.2816 (3)	0.0696 (18)
H14	0.2179	−0.1617	−0.2551	0.083*
C15	0.1148 (5)	−0.0284 (7)	−0.2542 (3)	0.0715 (19)
H15	0.1245	−0.0195	−0.2093	0.086*
C16	−0.0190 (5)	0.1358 (6)	−0.2614 (3)	0.0630 (16)
H16A	0.0152	0.2174	−0.2487	0.076*
H16B	−0.0751	0.1575	−0.2930	0.076*
C17	0.2173 (4)	−0.2320 (6)	−0.3756 (3)	0.0592 (15)
H17A	0.2216	−0.3117	−0.3494	0.071*
H17B	0.1846	−0.2547	−0.4188	0.071*
C18	−0.0096 (4)	0.0952 (6)	−0.1425 (2)	0.0528 (14)
H18	0.0372	0.1584	−0.1288	0.063*
C19	−0.1122 (5)	−0.0232 (6)	−0.2051 (3)	0.0639 (16)
H19	−0.1504	−0.0594	−0.2414	0.077*
C20	−0.1101 (5)	−0.0610 (6)	−0.1432 (3)	0.0619 (16)
H20	−0.1472	−0.1280	−0.1297	0.074*
C21	0.3935 (4)	−0.2166 (5)	−0.3394 (2)	0.0477 (13)
H21	0.3965	−0.2733	−0.3041	0.057*
C22	0.4318 (5)	−0.0816 (5)	−0.4097 (2)	0.0509 (14)
H22	0.4673	−0.0264	−0.4321	0.061*
C23	0.3378 (5)	−0.1013 (5)	−0.4249 (3)	0.0544 (15)
H23	0.2968	−0.0640	−0.4596	0.065*
C24	−0.3740 (4)	−0.3976 (5)	0.3275 (2)	0.0484 (13)
H24	−0.3969	−0.4825	0.3171	0.058*
C25	−0.3162 (6)	−0.2291 (7)	0.3834 (3)	0.089 (3)
H25	−0.2905	−0.1743	0.4177	0.107*
C26	−0.3333 (6)	−0.1962 (6)	0.3212 (3)	0.087 (3)
H26	−0.3230	−0.1129	0.3048	0.104*
C27	−0.3303 (5)	−0.4358 (6)	0.4472 (3)	0.0639 (17)
H27A	−0.2870	−0.3897	0.4807	0.077*
H27B	−0.2996	−0.5181	0.4385	0.077*
C28	−0.4199 (4)	−0.4682 (5)	0.4731 (2)	0.0453 (13)
C29	−0.4733 (4)	−0.3691 (6)	0.4957 (2)	0.0548 (15)
H29	−0.4558	−0.2808	0.4928	0.066*
C30	−0.4476 (4)	−0.5977 (5)	0.4776 (2)	0.0523 (14)
H30	−0.4122	−0.6643	0.4621	0.063*
N1	−0.0443 (3)	0.0148 (4)	−0.10300 (19)	0.0497 (11)
N2	−0.0492 (4)	0.0764 (5)	−0.2048 (2)	0.0533 (12)
N3	0.3129 (3)	−0.1871 (4)	−0.37973 (19)	0.0469 (11)
N4	0.4691 (3)	−0.1553 (4)	−0.35562 (18)	0.0458 (11)
N5	−0.3682 (3)	−0.3033 (4)	0.28452 (19)	0.0448 (10)
N6	−0.3426 (3)	−0.3549 (4)	0.38804 (19)	0.0496 (11)
O1	−0.1030 (3)	0.2874 (4)	0.03588 (16)	0.0562 (10)
O2	−0.1265 (3)	0.0715 (3)	0.01901 (16)	0.0506 (9)
O3	−0.3241 (3)	−0.1767 (3)	0.14743 (15)	0.0444 (8)
O4	−0.4372 (3)	−0.0735 (3)	0.18735 (16)	0.0511 (9)
O5	−0.4086 (3)	0.4172 (3)	0.21359 (18)	0.0618 (11)
O6	−0.3272 (3)	0.5302 (3)	0.15094 (16)	0.0534 (10)
O1WA	0.1962 (5)	0.2943 (6)	−0.0782 (4)	0.057 (2)	0.50
O2W	0.0631 (3)	0.1971 (4)	0.00627 (17)	0.0593 (10)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Co1	0.0479 (7)	0.0392 (6)	0.0539 (6)	−0.0025 (5)	0.0246 (4)	−0.0045 (4)
Co2	0.0490 (5)	0.0264 (4)	0.0501 (4)	−0.0002 (3)	0.0179 (3)	0.0018 (3)
C1	0.039 (3)	0.031 (3)	0.044 (3)	−0.002 (2)	0.011 (2)	0.000 (2)
C2	0.043 (3)	0.022 (2)	0.042 (3)	0.005 (2)	0.006 (2)	−0.0038 (18)
C3	0.042 (3)	0.025 (2)	0.036 (2)	0.000 (2)	0.007 (2)	−0.0015 (18)
C4	0.044 (3)	0.025 (2)	0.040 (2)	−0.002 (2)	0.011 (2)	−0.0034 (18)
C5	0.044 (3)	0.024 (3)	0.047 (3)	0.004 (2)	0.011 (2)	0.0017 (18)
C6	0.049 (3)	0.024 (3)	0.047 (3)	0.000 (2)	0.014 (2)	0.0024 (19)
C7	0.046 (3)	0.038 (3)	0.047 (3)	−0.003 (3)	0.014 (2)	−0.009 (2)
C8	0.046 (3)	0.026 (3)	0.044 (3)	−0.004 (2)	0.013 (2)	0.0006 (19)
C9	0.050 (4)	0.025 (3)	0.058 (3)	0.009 (2)	0.014 (3)	−0.001 (2)
C10	0.046 (4)	0.053 (3)	0.049 (3)	0.004 (3)	0.011 (2)	0.006 (2)
C11	0.066 (5)	0.078 (5)	0.052 (4)	0.032 (4)	−0.001 (3)	0.014 (3)
C12	0.078 (5)	0.078 (5)	0.047 (3)	0.016 (4)	0.009 (3)	0.002 (3)
C13	0.044 (4)	0.052 (3)	0.059 (3)	−0.005 (3)	0.011 (3)	−0.007 (3)
C14	0.062 (5)	0.085 (5)	0.057 (4)	0.024 (4)	−0.003 (3)	0.002 (3)
C15	0.077 (5)	0.088 (5)	0.047 (3)	0.025 (4)	0.003 (3)	0.000 (3)
C16	0.075 (5)	0.057 (4)	0.063 (4)	0.008 (3)	0.030 (3)	0.011 (3)
C17	0.046 (4)	0.061 (4)	0.072 (4)	−0.001 (3)	0.012 (3)	−0.009 (3)
C18	0.050 (4)	0.057 (4)	0.053 (3)	0.001 (3)	0.014 (3)	−0.007 (3)
C19	0.060 (4)	0.069 (4)	0.064 (4)	−0.003 (3)	0.012 (3)	−0.012 (3)
C20	0.062 (5)	0.055 (4)	0.072 (4)	−0.007 (3)	0.021 (3)	−0.006 (3)
C21	0.058 (4)	0.034 (3)	0.055 (3)	0.002 (3)	0.018 (3)	0.003 (2)
C22	0.060 (4)	0.037 (3)	0.061 (3)	0.003 (3)	0.022 (3)	0.012 (2)
C23	0.059 (4)	0.043 (3)	0.062 (3)	0.008 (3)	0.012 (3)	0.004 (3)
C24	0.054 (4)	0.038 (3)	0.054 (3)	−0.006 (3)	0.013 (2)	0.004 (2)
C25	0.162 (8)	0.044 (4)	0.059 (4)	0.002 (4)	0.009 (4)	−0.005 (3)
C26	0.163 (8)	0.033 (3)	0.058 (4)	−0.018 (4)	0.002 (4)	0.005 (3)
C27	0.064 (5)	0.073 (4)	0.058 (3)	0.018 (3)	0.018 (3)	0.027 (3)
C28	0.047 (4)	0.052 (3)	0.038 (3)	0.009 (3)	0.014 (2)	0.005 (2)
C29	0.069 (4)	0.039 (3)	0.059 (3)	−0.002 (3)	0.018 (3)	−0.004 (2)
C30	0.066 (4)	0.042 (3)	0.050 (3)	0.012 (3)	0.015 (3)	−0.002 (2)
N1	0.052 (3)	0.049 (3)	0.055 (3)	−0.003 (2)	0.031 (2)	−0.003 (2)
N2	0.058 (3)	0.048 (3)	0.057 (3)	0.004 (2)	0.018 (2)	0.002 (2)
N3	0.046 (3)	0.040 (3)	0.056 (3)	0.000 (2)	0.011 (2)	−0.0018 (19)
N4	0.054 (3)	0.030 (2)	0.056 (3)	0.004 (2)	0.016 (2)	−0.0033 (18)
N5	0.049 (3)	0.029 (2)	0.059 (3)	−0.002 (2)	0.016 (2)	0.0037 (18)
N6	0.054 (3)	0.052 (3)	0.045 (2)	0.011 (2)	0.014 (2)	0.008 (2)
O1	0.067 (3)	0.044 (2)	0.065 (2)	−0.018 (2)	0.0334 (19)	−0.0042 (16)
O2	0.046 (2)	0.048 (2)	0.062 (2)	−0.0053 (18)	0.0235 (17)	−0.0117 (17)
O3	0.053 (2)	0.0233 (17)	0.059 (2)	0.0032 (17)	0.0179 (16)	0.0007 (14)
O4	0.060 (3)	0.035 (2)	0.064 (2)	−0.0027 (18)	0.0282 (19)	0.0036 (15)
O5	0.083 (3)	0.036 (2)	0.078 (3)	0.003 (2)	0.045 (2)	−0.0057 (17)
O6	0.066 (3)	0.0262 (19)	0.073 (2)	0.0035 (18)	0.0261 (19)	0.0013 (16)
O1WA	0.060 (5)	0.028 (4)	0.102 (5)	0.010 (3)	0.070 (4)	0.013 (3)
O2W	0.065 (3)	0.046 (2)	0.070 (2)	−0.012 (2)	0.0209 (19)	−0.0078 (17)

Geometric parameters (Å, º)

Co1—O2^i	2.033 (4)	C16—H16A	0.9700
Co1—O2	2.033 (4)	C16—H16B	0.9700
Co1—N1	2.146 (4)	C17—N3	1.443 (7)
Co1—N1^i	2.146 (4)	C17—H17A	0.9700
Co1—O2W	2.178 (4)	C17—H17B	0.9700
Co1—O2W^i	2.178 (4)	C18—N1	1.312 (6)
Co2—O6^ii	2.003 (3)	C18—N2	1.344 (6)
Co2—O3	2.008 (3)	C18—H18	0.9300
Co2—N4^iii	2.010 (4)	C19—N2	1.345 (7)
Co2—N5	2.015 (4)	C19—C20	1.345 (8)
C1—C2	1.388 (6)	C19—H19	0.9300
C1—C6	1.389 (6)	C20—N1	1.378 (7)
C1—C7	1.488 (7)	C20—H20	0.9300
C2—C3	1.386 (7)	C21—N4	1.328 (7)
C2—H2	0.9300	C21—N3	1.334 (6)
C3—C4	1.390 (6)	C21—H21	0.9300
C3—C8	1.484 (6)	C22—C23	1.329 (8)
C4—C5	1.384 (6)	C22—N4	1.382 (6)
C4—H4	0.9300	C22—H22	0.9300
C5—C6	1.387 (7)	C23—N3	1.373 (7)
C5—C9	1.504 (6)	C23—H23	0.9300
C6—H6	0.9300	C24—N5	1.323 (6)
C7—O1	1.251 (6)	C24—N6	1.341 (6)
C7—O2	1.256 (6)	C24—H24	0.9300
C8—O4	1.225 (6)	C25—N6	1.333 (8)
C8—O3	1.288 (5)	C25—C26	1.327 (8)
C9—O5	1.222 (6)	C25—H25	0.9300
C9—O6	1.276 (6)	C26—N5	1.369 (6)
C10—C11	1.376 (7)	C26—H26	0.9300
C10—C15	1.378 (7)	C27—N6	1.468 (6)
C10—C16	1.493 (8)	C27—C28	1.498 (8)
C11—C12	1.381 (8)	C27—H27A	0.9700
C11—H11	0.9300	C27—H27B	0.9700
C12—C13	1.363 (8)	C28—C30	1.373 (7)
C12—H12	0.9300	C28—C29	1.385 (7)
C13—C14	1.358 (7)	C29—C30^iv	1.376 (8)
C13—C17	1.506 (7)	C29—H29	0.9300
C14—C15	1.361 (8)	C30—C29^iv	1.376 (8)
C14—H14	0.9300	C30—H30	0.9300
C15—H15	0.9300	N4—Co2^v	2.010 (4)
C16—N2	1.454 (7)	O6—Co2^vi	2.003 (3)
O2^i—Co1—O2	180.0 (2)	H16A—C16—H16B	107.9
O2^i—Co1—N1	86.91 (15)	N3—C17—C13	113.4 (5)
O2—Co1—N1	93.09 (15)	N3—C17—H17A	108.9
O2^i—Co1—N1^i	93.09 (15)	C13—C17—H17A	108.9
O2—Co1—N1^i	86.91 (15)	N3—C17—H17B	108.9
N1—Co1—N1^i	180.0 (2)	C13—C17—H17B	108.9
O2^i—Co1—O2W	88.31 (15)	H17A—C17—H17B	107.7
O2—Co1—O2W	91.69 (15)	N1—C18—N2	112.6 (5)
N1—Co1—O2W	92.53 (15)	N1—C18—H18	123.7
N1^i—Co1—O2W	87.47 (15)	N2—C18—H18	123.7
O2^i—Co1—O2W^i	91.69 (15)	N2—C19—C20	107.6 (5)
O2—Co1—O2W^i	88.31 (15)	N2—C19—H19	126.2
N1—Co1—O2W^i	87.47 (15)	C20—C19—H19	126.2
N1^i—Co1—O2W^i	92.53 (15)	C19—C20—N1	109.4 (5)
O2W—Co1—O2W^i	180.00 (8)	C19—C20—H20	125.3
O6^ii—Co2—O3	95.21 (14)	N1—C20—H20	125.3
O6^ii—Co2—N4^iii	102.55 (17)	N4—C21—N3	112.0 (5)
O3—Co2—N4^iii	114.31 (15)	N4—C21—H21	124.0
O6^ii—Co2—N5	115.36 (16)	N3—C21—H21	124.0
O3—Co2—N5	110.01 (15)	C23—C22—N4	110.1 (5)
N4^iii—Co2—N5	117.21 (17)	C23—C22—H22	124.9
C2—C1—C6	118.5 (4)	N4—C22—H22	124.9
C2—C1—C7	120.2 (4)	C22—C23—N3	107.0 (5)
C6—C1—C7	121.3 (4)	C22—C23—H23	126.5
C3—C2—C1	121.8 (4)	N3—C23—H23	126.5
C3—C2—H2	119.1	N5—C24—N6	111.3 (5)
C1—C2—H2	119.1	N5—C24—H24	124.4
C2—C3—C4	118.6 (4)	N6—C24—H24	124.4
C2—C3—C8	121.2 (4)	N6—C25—C26	107.6 (5)
C4—C3—C8	120.2 (4)	N6—C25—H25	126.2
C5—C4—C3	120.6 (4)	C26—C25—H25	126.2
C5—C4—H4	119.7	C25—C26—N5	109.9 (5)
C3—C4—H4	119.7	C25—C26—H26	125.0
C6—C5—C4	119.7 (4)	N5—C26—H26	125.0
C6—C5—C9	120.1 (4)	N6—C27—C28	116.1 (5)
C4—C5—C9	120.0 (4)	N6—C27—H27A	108.3
C5—C6—C1	120.7 (4)	C28—C27—H27A	108.3
C5—C6—H6	119.6	N6—C27—H27B	108.3
C1—C6—H6	119.6	C28—C27—H27B	108.3
O1—C7—O2	125.3 (5)	H27A—C27—H27B	107.4
O1—C7—C1	118.3 (4)	C30—C28—C29	119.1 (5)
O2—C7—C1	116.5 (5)	C30—C28—C27	120.2 (5)
O4—C8—O3	121.3 (4)	C29—C28—C27	120.6 (5)
O4—C8—C3	120.9 (4)	C30^iv—C29—C28	119.4 (5)
O3—C8—C3	117.9 (4)	C30^iv—C29—H29	120.3
O5—C9—O6	123.9 (5)	C28—C29—H29	120.3
O5—C9—C5	119.1 (4)	C28—C30—C29^iv	121.5 (5)
O6—C9—C5	117.0 (5)	C28—C30—H30	119.3
C11—C10—C15	117.3 (5)	C29^iv—C30—H30	119.3
C11—C10—C16	121.4 (5)	C18—N1—C20	104.3 (5)
C15—C10—C16	121.3 (5)	C18—N1—Co1	126.8 (4)
C10—C11—C12	120.7 (5)	C20—N1—Co1	128.9 (4)
C10—C11—H11	119.7	C19—N2—C18	106.1 (5)
C12—C11—H11	119.7	C19—N2—C16	126.3 (5)
C13—C12—C11	121.0 (5)	C18—N2—C16	126.9 (5)
C13—C12—H12	119.5	C21—N3—C23	106.5 (5)
C11—C12—H12	119.5	C21—N3—C17	127.1 (5)
C14—C13—C12	118.2 (5)	C23—N3—C17	126.3 (5)
C14—C13—C17	120.3 (5)	C21—N4—C22	104.3 (5)
C12—C13—C17	121.4 (5)	C21—N4—Co2^v	125.8 (4)
C13—C14—C15	121.4 (6)	C22—N4—Co2^v	129.7 (4)
C13—C14—H14	119.3	C24—N5—C26	104.2 (4)
C15—C14—H14	119.3	C24—N5—Co2	127.4 (4)
C14—C15—C10	121.3 (5)	C26—N5—Co2	128.1 (3)
C14—C15—H15	119.3	C25—N6—C24	106.9 (4)
C10—C15—H15	119.3	C25—N6—C27	126.6 (5)
N2—C16—C10	111.8 (5)	C24—N6—C27	126.2 (5)
N2—C16—H16A	109.3	C7—O2—Co1	129.3 (3)
C10—C16—H16A	109.3	C8—O3—Co2	103.6 (3)
N2—C16—H16B	109.3	C9—O6—Co2^vi	107.9 (3)
C10—C16—H16B	109.3
C6—C1—C2—C3	0.9 (7)	O2W—Co1—N1—C18	20.7 (5)
C7—C1—C2—C3	−179.5 (4)	O2W^i—Co1—N1—C18	−159.3 (5)
C1—C2—C3—C4	−0.2 (7)	O2^i—Co1—N1—C20	108.3 (5)
C1—C2—C3—C8	−176.9 (4)	O2—Co1—N1—C20	−71.7 (5)
C2—C3—C4—C5	−1.7 (7)	N1^i—Co1—N1—C20	−110 (31)
C8—C3—C4—C5	175.0 (4)	O2W—Co1—N1—C20	−163.6 (5)
C3—C4—C5—C6	2.8 (7)	O2W^i—Co1—N1—C20	16.4 (5)
C3—C4—C5—C9	−173.5 (4)	C20—C19—N2—C18	0.7 (7)
C4—C5—C6—C1	−2.0 (7)	C20—C19—N2—C16	171.4 (5)
C9—C5—C6—C1	174.2 (4)	N1—C18—N2—C19	−0.7 (7)
C2—C1—C6—C5	0.2 (7)	N1—C18—N2—C16	−171.4 (5)
C7—C1—C6—C5	−179.4 (4)	C10—C16—N2—C19	−71.6 (8)
C2—C1—C7—O1	−171.0 (4)	C10—C16—N2—C18	97.3 (6)
C6—C1—C7—O1	8.7 (7)	N4—C21—N3—C23	0.0 (6)
C2—C1—C7—O2	9.7 (7)	N4—C21—N3—C17	−177.8 (5)
C6—C1—C7—O2	−170.7 (4)	C22—C23—N3—C21	−0.6 (6)
C2—C3—C8—O4	−174.0 (5)	C22—C23—N3—C17	177.2 (5)
C4—C3—C8—O4	9.4 (7)	C13—C17—N3—C21	100.3 (6)
C2—C3—C8—O3	7.2 (7)	C13—C17—N3—C23	−77.1 (6)
C4—C3—C8—O3	−169.5 (4)	N3—C21—N4—C22	0.6 (5)
C6—C5—C9—O5	−168.3 (5)	N3—C21—N4—Co2^v	−175.2 (3)
C4—C5—C9—O5	8.0 (7)	C23—C22—N4—C21	−1.0 (6)
C6—C5—C9—O6	11.1 (7)	C23—C22—N4—Co2^v	174.6 (3)
C4—C5—C9—O6	−172.7 (4)	N6—C24—N5—C26	−1.4 (7)
C15—C10—C11—C12	0.1 (10)	N6—C24—N5—Co2	173.8 (3)
C16—C10—C11—C12	−177.8 (6)	C25—C26—N5—C24	2.1 (8)
C10—C11—C12—C13	−0.1 (11)	C25—C26—N5—Co2	−173.0 (5)
C11—C12—C13—C14	−0.2 (10)	O6^ii—Co2—N5—C24	−50.1 (5)
C11—C12—C13—C17	176.6 (6)	O3—Co2—N5—C24	−156.3 (4)
C12—C13—C14—C15	0.5 (10)	N4^iii—Co2—N5—C24	70.9 (5)
C17—C13—C14—C15	−176.3 (6)	O6^ii—Co2—N5—C26	124.0 (6)
C13—C14—C15—C10	−0.5 (11)	O3—Co2—N5—C26	17.7 (6)
C11—C10—C15—C14	0.1 (10)	N4^iii—Co2—N5—C26	−115.1 (6)
C16—C10—C15—C14	178.1 (6)	C26—C25—N6—C24	1.1 (8)
C11—C10—C16—N2	136.2 (6)	C26—C25—N6—C27	175.2 (6)
C15—C10—C16—N2	−41.7 (8)	N5—C24—N6—C25	0.2 (7)
C14—C13—C17—N3	−79.9 (7)	N5—C24—N6—C27	−173.9 (5)
C12—C13—C17—N3	103.4 (6)	C28—C27—N6—C25	109.2 (7)
N2—C19—C20—N1	−0.4 (7)	C28—C27—N6—C24	−77.8 (7)
N4—C22—C23—N3	1.0 (6)	O1—C7—O2—Co1	33.4 (7)
N6—C25—C26—N5	−2.0 (9)	C1—C7—O2—Co1	−147.3 (3)
N6—C27—C28—C30	118.6 (6)	O2^i—Co1—O2—C7	−117 (37)
N6—C27—C28—C29	−64.5 (7)	N1—Co1—O2—C7	−110.4 (4)
C30—C28—C29—C30^iv	0.5 (9)	N1^i—Co1—O2—C7	69.6 (4)
C27—C28—C29—C30^iv	−176.5 (5)	O2W—Co1—O2—C7	−17.8 (4)
C29—C28—C30—C29^iv	−0.5 (9)	O2W^i—Co1—O2—C7	162.2 (4)
C27—C28—C30—C29^iv	176.5 (5)	O4—C8—O3—Co2	−1.4 (6)
N2—C18—N1—C20	0.4 (6)	C3—C8—O3—Co2	177.4 (3)
N2—C18—N1—Co1	177.0 (3)	O6^ii—Co2—O3—C8	171.7 (3)
C19—C20—N1—C18	0.0 (6)	N4^iii—Co2—O3—C8	65.4 (3)
C19—C20—N1—Co1	−176.4 (4)	N5—Co2—O3—C8	−68.9 (3)
O2^i—Co1—N1—C18	−67.5 (5)	O5—C9—O6—Co2^vi	−8.8 (7)
O2—Co1—N1—C18	112.5 (5)	C5—C9—O6—Co2^vi	171.9 (3)
N1^i—Co1—N1—C18	75 (31)

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