Structural investigation of one- and two-dimensional coordination polymers based on cobalt–bis­(dioxolene) units and 1-hy­droxy-1,2,4,5-tetra­kis­(pyridin-4-yl)cyclo­hexa­ne

Drath, O.; Gable, R.W.; Boskovic, C.

doi:10.1107/S205322961800671X

Structural investigation of one- and two-dimensional coordination polymers based on cobalt–bis(dioxolene) units and 1-hydroxy-1,2,4,5-tetrakis(pyridin-4-yl)cyclohexane

The combination of cobalt, 3,5-di-tert-butyldioxolene (3,5-dbdiox) and 1-hydroxy-1,2,4,5-tetrakis(pyridin-4-yl)cyclohexane (tpch) yields two coordination polymers with different connectivities, i.e. a one-dimensional zigzag chain and a two-dimensional sheet. Poly[[bis(3,5-di-tert-butylbenzene-1,2-diolato)bis(1,5-di-tert-butyl-4-oxocyclohexa-2,5-dien-1-yl-3-olato)[μ₄-1-hydroxy-1,2,4,5-tetrakis(pyridin-4-yl)cyclohexane]cobalt(III)]–ethanol–water 1/7/5], {[Co₂(C₁₄H₂₀O₂)₄(C₂₆H₂₄N₄O)]·7C₂H₅OH·5H₂O}_n or {[Co₂(3,5-dbdiox)₄(tpch)}·7EtOH·5H₂O}_n, is the second structurally characterized example of a two-dimensional coordination polymer based on linked {Co(3,5-dbdiox)₂} units. Variable-temperature single-crystal X-ray diffraction studies suggest that catena-poly[[[(3,5-di-tert-butylbenzene-1,2-diolato)(1,5-di-tert-butyl-4-oxocyclohexa-2,5-dien-1-yl-3-olato)cobalt(III)]-μ-1-hydroxy-1,2,4,5-tetrakis(pyridin-4-yl)cyclohexane]–ethanol–water (1/1/5)], {[Co(C₁₄H₂₀O₂)₂(C₂₆H₂₄N₄O)]·C₂H₅OH·5H₂O}_n or {[Co(3,5-dbdiox)₂(tpch)]·EtOH·5H₂O}_n, undergoes a temperature-induced valence tautomeric interconversion.

Keywords: two-dimensional coordination polymer; one-dimensional zigzag chain; crystal structure; valence tautomerism; cobalt; polypyridyl ligands; redox-active ligands; metal-organic frameworks.

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S205322961800671X/fp3055sup1.cif Contains datablocks 1_100K, 2_100k, 2_275k, 2_315k, global
	Structure factor file (CIF format) https://doi.org/10.1107/S205322961800671X/fp30551_100Ksup2.hkl Contains datablock 1_100K
	MDL mol file https://doi.org/10.1107/S205322961800671X/fp30551_100Ksup6.mol Supplementary material
	MDL mol file https://doi.org/10.1107/S205322961800671X/fp30552_100Ksup7.mol Supplementary material
	Structure factor file (CIF format) https://doi.org/10.1107/S205322961800671X/fp30552_100ksup3.hkl Contains datablock 2_100k
	Structure factor file (CIF format) https://doi.org/10.1107/S205322961800671X/fp30552_275ksup4.hkl Contains datablock 2_275k
	Structure factor file (CIF format) https://doi.org/10.1107/S205322961800671X/fp30552_315ksup5.hkl Contains datablock 2_315k
	Portable Document Format (PDF) file https://doi.org/10.1107/S205322961800671X/fp3055sup8.pdf Experimental data for 2 at 275 and 315 K, and a table of SHAPE and metrical oxidation state indices

CCDC references: 1840985; 1840984; 1840983; 1840982

Computing details top

For all structures, data collection: BluIce (McPhillips et al., 2002); cell refinement: XDS (Kabsch, 1993); data reduction: XDS (Kabsch, 1993); program(s) used to solve structure: SHELXT (Sheldrick, 2015a). Program(s) used to refine structure: SHELXL2014 (Sheldrick, 2015b) for 1_100K; SHELXL (Sheldrick, 2015b) for 2_100k, 2_275k; SHELXL2018 (Sheldrick, 2015b) for 2_315k. For all structures, molecular graphics: OLEX2 (Dolomanov et al., 2009); software used to prepare material for publication: OLEX2 (Dolomanov et al., 2009).

Poly[[bis(3,5-di-tert-butylbenzene-1,2-diolato)bis(1,5-di-tert-butyl-4-oxocyclohexa-2,5-dien-1-yl-3-olato)[µ₄-1-hydroxy-1,2,4,5-tetrakis(pyridin-4-yl)cyclohexane]cobalt(III)]–ethanol–water 1/7/5] (1_100K) top

Crystal data top

[Co₂(C₁₄H₂₀O₂)₄(C₂₆H₂₄N₄O)]·7C₂H₆O·5H₂O	F(000) = 1964
M_r = 1820.10	D_x = 1.190 Mg m⁻³
Monoclinic, P2₁/c	Synchrotron radiation, λ = 0.71073 Å
a = 23.849 (5) Å	Cell parameters from 60678 reflections
b = 11.679 (2) Å	θ = 2.1–26.5°
c = 18.319 (4) Å	µ = 0.39 mm⁻¹
β = 95.28 (3)°	T = 100 K
V = 5080.8 (18) Å³	Plate, clear blue
Z = 2	0.1 × 0.07 × 0.02 mm

Data collection top

ADSC Quantum 210r diffractometer	10426 independent reflections
Radiation source: MX1 Beamline Australian Synchrotron	7436 reflections with I > 2σ(I)
Silicon Double Crystal monochromator	R_int = 0.093
Phi Scan scans	θ_max = 26.5°, θ_min = 2.1°
Absorption correction: multi-scan (SADABS; Bruker, 2012)	h = −29→29
T_min = 0.583, T_max = 0.745	k = −14→14
73724 measured reflections	l = −22→22

Refinement top

Refinement on F²	Hydrogen site location: inferred from neighbouring sites
Least-squares matrix: full	H-atom parameters constrained
R[F² > 2σ(F²)] = 0.081	w = 1/[σ²(F_o²) + (0.106P)² + 8.894P] where P = (F_o² + 2F_c²)/3
wR(F²) = 0.231	(Δ/σ)_max = 0.001
S = 1.05	Δρ_max = 1.09 e Å⁻³
10426 reflections	Δρ_min = −0.73 e Å⁻³
526 parameters	Extinction correction: SHELXL2014 (Sheldrick, 2015b), Fc^*=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4
21 restraints	Extinction coefficient: 0.0163 (13)
Primary atom site location: dual

Special details top

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.

Refinement. Crystals were small and weakly scattering, hence data collection was carried out at the Australian Synchrotron. Some of the crystals were disordered, the crystals showed minor disorder, however the Rint value was still relatively high. During the refinement it was found the structure was disordered: the alcohol group of the tpch ligand is disordered over four positions on the cyclohexane ring and so refinement was carried out with these atoms restrained to ideal geometry. One of the tert-butyl groups also displays disorder and so refinement was carried out with these groups disordered over two components, both being restrained to ideal geometry. The maximum residual electron density peaks, of around 1.1 eA-3, were close to atoms of the cyclohexane ring of the tpch ligand indicating that this group was somewhat disordered. Attempts to model this disorder were not successful. The disorder required a number of distance and angle constraints and restraints to ensure the disordered components were maintained at a chemical reasonable geometry. The displacement parameters of each of the atoms of each component were constrained to be equal. The crystal showed a solvent void containing disordered/diffuse solvent consistent with 15 molecules of water per formula unit (containing two cobalt atoms), or a mixture of 5 molecules of ethanol and 5 molecules of water. There were three reflections OMITted due to anomalous background. The high final R and wR values are a consequence of the disorder of the crystals.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq	Occ. (<1)
Co1	0.27666 (2)	0.29489 (5)	0.20493 (3)	0.03957 (19)
O3	0.22768 (11)	0.3754 (2)	0.25882 (14)	0.0404 (6)
O2	0.21382 (11)	0.2570 (2)	0.13879 (14)	0.0398 (6)
O1	0.25713 (11)	0.1621 (2)	0.25759 (14)	0.0416 (6)
O4	0.28641 (11)	0.4303 (3)	0.15159 (16)	0.0480 (7)
N1	0.33676 (14)	0.3343 (4)	0.28049 (19)	0.0497 (9)
N2	0.32906 (14)	0.2877 (3)	0.64715 (18)	0.0483 (9)
C4	0.08897 (16)	0.1284 (3)	0.2012 (2)	0.0394 (8)
H4	0.0496	0.1203	0.1886	0.047*
C1	0.20266 (15)	0.1479 (3)	0.2430 (2)	0.0378 (8)
C15	0.21382 (16)	0.4741 (3)	0.22473 (19)	0.0377 (8)
C3	0.11944 (16)	0.1865 (3)	0.1534 (2)	0.0385 (8)
C2	0.17848 (16)	0.1995 (3)	0.1760 (2)	0.0374 (8)
C6	0.16887 (16)	0.0874 (3)	0.2878 (2)	0.0397 (8)
H6	0.1852	0.0520	0.3314	0.048*
O7	0.31575 (19)	0.0520 (5)	0.5125 (2)	0.0918 (13)
H7	0.3087	0.0728	0.5545	0.138*
C5	0.11204 (16)	0.0791 (3)	0.2690 (2)	0.0385 (8)
C16	0.24383 (17)	0.5023 (4)	0.1645 (2)	0.0445 (9)
C17	0.23090 (19)	0.6003 (4)	0.1237 (2)	0.0491 (10)
H17	0.2512	0.6178	0.0829	0.059*
C25	0.14328 (17)	0.5238 (4)	0.3171 (2)	0.0424 (9)
C20	0.17258 (16)	0.5498 (3)	0.2477 (2)	0.0403 (9)
C19	0.16035 (19)	0.6477 (4)	0.2044 (2)	0.0464 (9)
H19	0.1320	0.6984	0.2180	0.056*
C27	0.11259 (17)	0.4072 (4)	0.3091 (2)	0.0443 (9)
H27A	0.0874	0.4068	0.2637	0.066*
H27B	0.0905	0.3954	0.3510	0.066*
H27C	0.1404	0.3457	0.3075	0.066*
C8	0.03018 (16)	0.2110 (4)	0.0677 (2)	0.0456 (9)
H8A	0.0247	0.1279	0.0668	0.068*
H8B	0.0156	0.2435	0.0204	0.068*
H8C	0.0100	0.2445	0.1068	0.068*
C28	0.18800 (19)	0.5180 (4)	0.3820 (2)	0.0482 (10)
H28A	0.2159	0.4594	0.3727	0.072*
H28B	0.1702	0.4984	0.4265	0.072*
H28C	0.2067	0.5926	0.3885	0.072*
C9	0.10053 (18)	0.3698 (4)	0.0835 (2)	0.0467 (10)
H9A	0.0827	0.4011	0.1253	0.070*
H9B	0.0825	0.4023	0.0379	0.070*
H9C	0.1406	0.3895	0.0883	0.070*
C7	0.09386 (16)	0.2383 (4)	0.0820 (2)	0.0401 (9)
C26	0.1007 (2)	0.6148 (4)	0.3327 (2)	0.0514 (10)
H26A	0.1201	0.6879	0.3426	0.077*
H26B	0.0816	0.5923	0.3756	0.077*
H26C	0.0730	0.6230	0.2901	0.077*
C41	0.37664 (18)	0.2377 (5)	0.6302 (2)	0.0578 (12)
H41	0.3852	0.1624	0.6474	0.069*
C18	0.1879 (2)	0.6740 (4)	0.1425 (2)	0.0502 (10)
C10	0.12290 (19)	0.1868 (4)	0.0182 (2)	0.0539 (11)
H10A	0.1635	0.2008	0.0260	0.081*
H10B	0.1078	0.2225	−0.0279	0.081*
H10C	0.1159	0.1041	0.0158	0.081*
C13	0.02965 (19)	0.1097 (4)	0.3412 (3)	0.0539 (11)
H13A	0.0499	0.1678	0.3718	0.081*
H13B	0.0019	0.0719	0.3692	0.081*
H13C	0.0104	0.1463	0.2977	0.081*
C12	0.0400 (2)	−0.0763 (4)	0.2745 (3)	0.0567 (11)
H12A	0.0227	−0.0465	0.2277	0.085*
H12B	0.0106	−0.1063	0.3033	0.085*
H12C	0.0664	−0.1379	0.2653	0.085*
C11	0.07173 (18)	0.0201 (4)	0.3172 (2)	0.0474 (10)
C14	0.1028 (2)	−0.0317 (4)	0.3864 (2)	0.0552 (11)
H14A	0.1296	−0.0895	0.3725	0.083*
H14B	0.0755	−0.0676	0.4162	0.083*
H14C	0.1231	0.0288	0.4149	0.083*
C29	0.36955 (18)	0.2557 (5)	0.3154 (2)	0.0555 (11)
H29	0.3656	0.1784	0.2997	0.067*
C35	0.5061 (2)	0.4970 (6)	0.4226 (2)	0.0693 (16)
H35A	0.4877	0.5698	0.4063	0.083*
H35B	0.5196	0.4588	0.3793	0.083*
C40	0.3175 (2)	0.3932 (4)	0.6200 (2)	0.0573 (12)
H40	0.2834	0.4288	0.6307	0.069*
C30	0.3427 (2)	0.4425 (5)	0.3025 (3)	0.0604 (12)
H30	0.3197	0.4996	0.2779	0.072*
C39	0.41384 (19)	0.2930 (6)	0.5882 (3)	0.0757 (18)
H39	0.4475	0.2557	0.5773	0.091*
C42	0.2693 (2)	0.2216 (6)	0.4569 (3)	0.0771 (17)
H42A	0.2418	0.2451	0.4166	0.116*
H42B	0.3063	0.2535	0.4492	0.116*
H42C	0.2574	0.2501	0.5034	0.116*
C21	0.1714 (2)	0.7768 (4)	0.0946 (2)	0.0568 (12)
C32	0.3817 (2)	0.4749 (6)	0.3605 (3)	0.0731 (16)
H32	0.3850	0.5528	0.3752	0.088*
C38	0.3528 (2)	0.4525 (6)	0.5774 (3)	0.0717 (16)
H38	0.3427	0.5266	0.5592	0.086*
C31	0.4088 (2)	0.2806 (6)	0.3730 (3)	0.0704 (16)
H31	0.4309	0.2211	0.3964	0.084*
C33	0.4159 (2)	0.3907 (6)	0.3965 (3)	0.0729 (17)
C37	0.4019 (2)	0.4041 (6)	0.5618 (3)	0.0757 (18)
C34	0.4628 (2)	0.4182 (6)	0.4574 (3)	0.089 (2)
H34	0.4818	0.3456	0.4748	0.107*	0.75
C36	0.4426 (2)	0.4777 (5)	0.5192 (3)	0.0792 (18)
H36	0.4239	0.5510	0.5025	0.095*	0.75
C43	0.2729 (3)	0.0945 (7)	0.4592 (3)	0.100 (2)
H43A	0.2360	0.0634	0.4704	0.119*
H43B	0.2804	0.0661	0.4102	0.119*
C24	0.1488 (3)	0.7369 (6)	0.0175 (3)	0.059 (2)	0.708 (8)
H24A	0.1773	0.6901	−0.0036	0.088*	0.708 (8)
H24B	0.1400	0.8039	−0.0138	0.088*	0.708 (8)
H24C	0.1145	0.6914	0.0207	0.088*	0.708 (8)
C23	0.2242 (5)	0.8561 (7)	0.0874 (5)	0.094 (4)	0.708 (8)
H23A	0.2386	0.8836	0.1360	0.141*	0.708 (8)
H23B	0.2131	0.9215	0.0558	0.141*	0.708 (8)
H23C	0.2536	0.8123	0.0658	0.141*	0.708 (8)
C22	0.1254 (5)	0.8545 (7)	0.1230 (5)	0.092 (4)	0.708 (8)
H22A	0.0895	0.8131	0.1201	0.138*	0.708 (8)
H22B	0.1212	0.9238	0.0929	0.138*	0.708 (8)
H22C	0.1364	0.8758	0.1741	0.138*	0.708 (8)
O6	0.4911 (5)	0.3165 (9)	0.4878 (8)	0.066 (4)	0.25
H6A	0.5256	0.3301	0.4969	0.100*	0.25
O5	0.4158 (4)	0.5811 (8)	0.4890 (6)	0.046 (3)	0.25
H5	0.4316	0.6386	0.5093	0.069*	0.25
C22A	0.1880 (8)	0.8759 (15)	0.1442 (10)	0.063 (5)	0.292 (8)
H22D	0.1742	0.8629	0.1923	0.095*	0.292 (8)
H22E	0.1715	0.9466	0.1229	0.095*	0.292 (8)
H22F	0.2291	0.8830	0.1498	0.095*	0.292 (8)
C23A	0.1090 (11)	0.7717 (18)	0.0724 (11)	0.093 (8)	0.292 (8)
H23D	0.1009	0.7081	0.0382	0.139*	0.292 (8)
H23E	0.0967	0.8438	0.0487	0.139*	0.292 (8)
H23F	0.0888	0.7599	0.1161	0.139*	0.292 (8)
C24A	0.2028 (11)	0.7760 (19)	0.0248 (12)	0.085 (7)	0.292 (8)
H24D	0.2425	0.7952	0.0376	0.127*	0.292 (8)
H24E	0.1858	0.8325	−0.0100	0.127*	0.292 (8)
H24F	0.2001	0.6997	0.0025	0.127*	0.292 (8)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Co1	0.0303 (3)	0.0530 (3)	0.0359 (3)	0.0003 (2)	0.00554 (19)	−0.0032 (2)
O3	0.0390 (14)	0.0482 (16)	0.0345 (14)	−0.0006 (12)	0.0067 (11)	0.0028 (12)
O2	0.0348 (13)	0.0526 (16)	0.0329 (14)	0.0050 (12)	0.0076 (10)	0.0024 (12)
O1	0.0313 (13)	0.0531 (16)	0.0401 (15)	0.0060 (12)	0.0013 (11)	−0.0023 (12)
O4	0.0384 (15)	0.0581 (18)	0.0498 (17)	−0.0013 (13)	0.0151 (12)	0.0027 (14)
N1	0.0365 (18)	0.072 (2)	0.0419 (19)	−0.0074 (17)	0.0118 (14)	−0.0056 (18)
N2	0.0320 (17)	0.074 (3)	0.0392 (18)	−0.0070 (16)	0.0042 (13)	0.0039 (17)
C4	0.0315 (18)	0.046 (2)	0.041 (2)	0.0000 (16)	0.0032 (15)	−0.0018 (17)
C1	0.0333 (19)	0.042 (2)	0.038 (2)	0.0022 (15)	0.0034 (15)	−0.0031 (16)
C15	0.043 (2)	0.044 (2)	0.0279 (18)	−0.0045 (16)	0.0081 (15)	−0.0009 (15)
C3	0.0383 (19)	0.040 (2)	0.037 (2)	0.0012 (16)	0.0020 (15)	−0.0056 (16)
C2	0.0365 (19)	0.044 (2)	0.0326 (19)	0.0022 (16)	0.0068 (14)	−0.0039 (16)
C6	0.041 (2)	0.037 (2)	0.040 (2)	0.0004 (16)	0.0029 (16)	0.0015 (16)
O7	0.092 (3)	0.128 (4)	0.057 (2)	0.010 (3)	0.015 (2)	0.003 (2)
C5	0.0395 (19)	0.0360 (19)	0.040 (2)	0.0001 (15)	0.0044 (15)	−0.0037 (16)
C16	0.041 (2)	0.051 (2)	0.042 (2)	−0.0080 (18)	0.0065 (17)	−0.0048 (18)
C17	0.059 (3)	0.053 (2)	0.036 (2)	−0.013 (2)	0.0097 (18)	0.0006 (18)
C25	0.043 (2)	0.048 (2)	0.037 (2)	−0.0019 (17)	0.0101 (16)	−0.0046 (17)
C20	0.042 (2)	0.044 (2)	0.035 (2)	−0.0012 (17)	0.0048 (15)	−0.0040 (16)
C19	0.056 (2)	0.046 (2)	0.037 (2)	0.0010 (19)	0.0025 (18)	−0.0025 (18)
C27	0.041 (2)	0.050 (2)	0.043 (2)	−0.0007 (18)	0.0110 (16)	−0.0020 (18)
C8	0.039 (2)	0.057 (3)	0.040 (2)	−0.0006 (18)	−0.0005 (16)	0.0042 (19)
C28	0.058 (3)	0.056 (3)	0.031 (2)	−0.005 (2)	0.0068 (17)	0.0009 (18)
C9	0.046 (2)	0.052 (2)	0.042 (2)	0.0020 (19)	0.0026 (17)	0.0043 (18)
C7	0.0366 (19)	0.049 (2)	0.035 (2)	0.0056 (16)	0.0030 (15)	0.0003 (16)
C26	0.063 (3)	0.046 (2)	0.047 (2)	0.008 (2)	0.015 (2)	−0.0036 (19)
C41	0.037 (2)	0.094 (4)	0.044 (2)	−0.005 (2)	0.0086 (18)	0.006 (2)
C18	0.065 (3)	0.046 (2)	0.039 (2)	−0.008 (2)	0.0021 (19)	−0.0050 (18)
C10	0.047 (2)	0.076 (3)	0.040 (2)	0.010 (2)	0.0059 (18)	−0.009 (2)
C13	0.048 (2)	0.063 (3)	0.053 (3)	0.002 (2)	0.0145 (19)	0.001 (2)
C12	0.053 (3)	0.057 (3)	0.060 (3)	−0.010 (2)	0.003 (2)	0.005 (2)
C11	0.043 (2)	0.056 (3)	0.044 (2)	−0.0031 (19)	0.0054 (17)	0.0036 (19)
C14	0.059 (3)	0.059 (3)	0.048 (3)	−0.003 (2)	0.008 (2)	0.009 (2)
C29	0.037 (2)	0.083 (3)	0.046 (2)	−0.007 (2)	0.0001 (18)	0.003 (2)
C35	0.047 (3)	0.122 (5)	0.040 (2)	−0.037 (3)	0.0050 (19)	−0.003 (3)
C40	0.057 (3)	0.069 (3)	0.046 (2)	−0.018 (2)	0.007 (2)	0.009 (2)
C30	0.049 (3)	0.069 (3)	0.063 (3)	−0.015 (2)	0.005 (2)	−0.012 (2)
C39	0.029 (2)	0.145 (6)	0.053 (3)	−0.015 (3)	0.0086 (19)	−0.016 (3)
C42	0.055 (3)	0.126 (6)	0.052 (3)	0.001 (3)	0.012 (2)	−0.007 (3)
C21	0.083 (3)	0.046 (3)	0.042 (2)	0.002 (2)	0.008 (2)	0.0017 (19)
C32	0.062 (3)	0.099 (4)	0.060 (3)	−0.038 (3)	0.016 (3)	−0.024 (3)
C38	0.064 (3)	0.095 (4)	0.055 (3)	−0.032 (3)	0.001 (2)	0.014 (3)
C31	0.046 (3)	0.120 (5)	0.043 (3)	−0.024 (3)	−0.004 (2)	0.015 (3)
C33	0.046 (3)	0.134 (5)	0.039 (2)	−0.036 (3)	0.007 (2)	0.012 (3)
C37	0.065 (3)	0.121 (5)	0.039 (3)	−0.049 (3)	−0.001 (2)	0.003 (3)
C34	0.070 (3)	0.154 (6)	0.042 (3)	−0.065 (4)	0.003 (2)	−0.002 (3)
C36	0.060 (3)	0.124 (5)	0.054 (3)	−0.043 (3)	0.006 (2)	−0.002 (3)
C43	0.119 (6)	0.115 (6)	0.058 (4)	−0.021 (5)	−0.029 (4)	0.010 (4)
C24	0.081 (5)	0.054 (4)	0.039 (3)	−0.002 (3)	−0.003 (3)	0.003 (3)
C23	0.127 (8)	0.064 (5)	0.084 (6)	−0.043 (5)	−0.024 (6)	0.027 (5)
C22	0.165 (11)	0.057 (5)	0.058 (5)	0.034 (6)	0.026 (5)	0.012 (4)
O6	0.059 (6)	0.083 (7)	0.054 (6)	−0.016 (6)	−0.011 (5)	0.026 (6)
O5	0.040 (5)	0.063 (6)	0.034 (5)	−0.009 (5)	−0.001 (4)	0.019 (5)
C22A	0.061 (11)	0.058 (10)	0.071 (12)	0.005 (8)	0.008 (9)	−0.011 (8)
C23A	0.15 (2)	0.066 (13)	0.056 (12)	0.046 (13)	−0.023 (12)	0.003 (9)
C24A	0.103 (10)	0.076 (10)	0.078 (9)	0.006 (8)	0.020 (8)	0.007 (7)

Geometric parameters (Å, º) top

Co1—O3	1.854 (3)	C12—H12A	0.9800
Co1—O2	1.891 (3)	C12—H12B	0.9800
Co1—O1	1.907 (3)	C12—H12C	0.9800
Co1—O4	1.884 (3)	C12—C11	1.531 (6)
Co1—N1	1.954 (4)	C11—C14	1.534 (6)
Co1—N2ⁱ	1.964 (3)	C14—H14A	0.9800
O3—C15	1.338 (5)	C14—H14B	0.9800
O2—C2	1.316 (5)	C14—H14C	0.9800
O1—C1	1.313 (4)	C29—H29	0.9500
O4—C16	1.356 (5)	C29—C31	1.376 (6)
N1—C29	1.330 (6)	C35—H35A	0.9900
N1—C30	1.330 (6)	C35—H35B	0.9900
N2—Co1ⁱⁱ	1.964 (3)	C35—C34	1.561 (7)
N2—C41	1.338 (6)	C35—C36ⁱⁱⁱ	1.575 (6)
N2—C40	1.348 (6)	C40—H40	0.9500
C4—H4	0.9500	C40—C38	1.385 (6)
C4—C3	1.368 (5)	C30—H30	0.9500
C4—C5	1.432 (5)	C30—C32	1.398 (7)
C1—C2	1.440 (5)	C39—H39	0.9500
C1—C6	1.395 (5)	C39—C37	1.405 (9)
C15—C16	1.408 (5)	C42—H42A	0.9800
C15—C20	1.415 (5)	C42—H42B	0.9800
C3—C2	1.438 (5)	C42—H42C	0.9800
C3—C7	1.518 (5)	C42—C43	1.487 (9)
C6—H6	0.9500	C21—C24	1.537 (8)
C6—C5	1.371 (5)	C21—C23	1.578 (10)
O7—H7	0.8400	C21—C22	1.551 (10)
O7—C43	1.435 (7)	C21—C22A	1.503 (18)
C5—C11	1.528 (6)	C21—C23A	1.51 (3)
C16—C17	1.387 (6)	C21—C24A	1.54 (2)
C17—H17	0.9500	C32—H32	0.9500
C17—C18	1.406 (6)	C32—C33	1.404 (9)
C25—C20	1.538 (5)	C38—H38	0.9500
C25—C27	1.546 (6)	C38—C37	1.353 (9)
C25—C28	1.523 (6)	C31—H31	0.9500
C25—C26	1.515 (6)	C31—C33	1.361 (9)
C20—C19	1.406 (6)	C33—C34	1.538 (7)
C19—H19	0.9500	C37—C36	1.561 (7)
C19—C18	1.397 (6)	C34—H34	1.0000
C27—H27A	0.9800	C34—C36	1.448 (6)
C27—H27B	0.9800	C34—O6	1.451 (5)
C27—H27C	0.9800	C36—C35ⁱⁱⁱ	1.575 (6)
C8—H8A	0.9800	C36—H36	1.0000
C8—H8B	0.9800	C36—O5	1.451 (5)
C8—H8C	0.9800	C43—H43A	0.9900
C8—C7	1.550 (5)	C43—H43B	0.9900
C28—H28A	0.9800	C24—H24A	0.9800
C28—H28B	0.9800	C24—H24B	0.9800
C28—H28C	0.9800	C24—H24C	0.9800
C9—H9A	0.9800	C23—H23A	0.9800
C9—H9B	0.9800	C23—H23B	0.9800
C9—H9C	0.9800	C23—H23C	0.9800
C9—C7	1.545 (6)	C22—H22A	0.9800
C7—C10	1.535 (5)	C22—H22B	0.9800
C26—H26A	0.9800	C22—H22C	0.9800
C26—H26B	0.9800	O6—H6A	0.8400
C26—H26C	0.9800	O5—H5	0.8400
C41—H41	0.9500	C22A—H22D	0.9800
C41—C39	1.386 (7)	C22A—H22E	0.9800
C18—C21	1.518 (6)	C22A—H22F	0.9800
C10—H10A	0.9800	C23A—H23D	0.9800
C10—H10B	0.9800	C23A—H23E	0.9800
C10—H10C	0.9800	C23A—H23F	0.9800
C13—H13A	0.9800	C24A—H24D	0.9800
C13—H13B	0.9800	C24A—H24E	0.9800
C13—H13C	0.9800	C24A—H24F	0.9800
C13—C11	1.541 (6)

O3—Co1—O2	87.65 (11)	C5—C11—C13	108.6 (4)
O3—Co1—O1	87.03 (12)	C5—C11—C12	110.2 (3)
O3—Co1—O4	87.95 (12)	C5—C11—C14	112.0 (3)
O3—Co1—N1	87.73 (13)	C12—C11—C13	109.9 (4)
O3—Co1—N2ⁱ	178.92 (15)	C12—C11—C14	108.1 (4)
O2—Co1—O1	85.28 (12)	C14—C11—C13	108.1 (4)
O2—Co1—N1	174.63 (12)	C11—C14—H14A	109.5
O2—Co1—N2ⁱ	92.63 (13)	C11—C14—H14B	109.5
O1—Co1—N1	91.75 (14)	C11—C14—H14C	109.5
O1—Co1—N2ⁱ	94.03 (14)	H14A—C14—H14B	109.5
O4—Co1—O2	89.57 (12)	H14A—C14—H14C	109.5
O4—Co1—O1	172.94 (12)	H14B—C14—H14C	109.5
O4—Co1—N1	93.00 (15)	N1—C29—H29	118.3
O4—Co1—N2ⁱ	91.01 (14)	N1—C29—C31	123.5 (5)
N1—Co1—N2ⁱ	92.04 (14)	C31—C29—H29	118.3
C15—O3—Co1	109.2 (2)	H35A—C35—H35B	108.2
C2—O2—Co1	107.2 (2)	C34—C35—H35A	109.8
C1—O1—Co1	106.4 (2)	C34—C35—H35B	109.8
C16—O4—Co1	107.4 (2)	C34—C35—C36ⁱⁱⁱ	109.6 (4)
C29—N1—Co1	122.6 (3)	C36ⁱⁱⁱ—C35—H35A	109.8
C29—N1—C30	117.9 (4)	C36ⁱⁱⁱ—C35—H35B	109.8
C30—N1—Co1	119.3 (3)	N2—C40—H40	118.3
C41—N2—Co1ⁱⁱ	120.4 (3)	N2—C40—C38	123.4 (5)
C41—N2—C40	117.5 (4)	C38—C40—H40	118.3
C40—N2—Co1ⁱⁱ	122.0 (3)	N1—C30—H30	118.9
C3—C4—H4	117.6	N1—C30—C32	122.2 (5)
C3—C4—C5	124.7 (3)	C32—C30—H30	118.9
C5—C4—H4	117.6	C41—C39—H39	120.0
O1—C1—C2	115.6 (3)	C41—C39—C37	120.1 (5)
O1—C1—C6	124.0 (3)	C37—C39—H39	120.0
C6—C1—C2	120.4 (3)	H42A—C42—H42B	109.5
O3—C15—C16	116.4 (3)	H42A—C42—H42C	109.5
O3—C15—C20	123.3 (3)	H42B—C42—H42C	109.5
C16—C15—C20	120.3 (4)	C43—C42—H42A	109.5
C4—C3—C2	115.6 (3)	C43—C42—H42B	109.5
C4—C3—C7	123.7 (3)	C43—C42—H42C	109.5
C2—C3—C7	120.7 (3)	C18—C21—C24	110.0 (4)
O2—C2—C1	115.5 (3)	C18—C21—C23	110.2 (5)
O2—C2—C3	124.2 (3)	C18—C21—C22	115.0 (5)
C3—C2—C1	120.3 (3)	C18—C21—C24A	110.8 (9)
C1—C6—H6	120.0	C24—C21—C23	108.4 (5)
C5—C6—C1	119.9 (4)	C24—C21—C22	106.7 (6)
C5—C6—H6	120.0	C22—C21—C23	106.2 (7)
C43—O7—H7	109.5	C22A—C21—C18	102.7 (8)
C4—C5—C11	118.0 (3)	C22A—C21—C23A	113.1 (11)
C6—C5—C4	118.8 (4)	C22A—C21—C24A	112.7 (12)
C6—C5—C11	123.1 (4)	C23A—C21—C18	108.8 (9)
O4—C16—C15	115.8 (4)	C23A—C21—C24A	108.7 (13)
O4—C16—C17	123.4 (4)	C30—C32—H32	120.5
C17—C16—C15	120.8 (4)	C30—C32—C33	119.0 (6)
C16—C17—H17	119.8	C33—C32—H32	120.5
C16—C17—C18	120.3 (4)	C40—C38—H38	120.3
C18—C17—H17	119.8	C37—C38—C40	119.5 (6)
C20—C25—C27	110.0 (3)	C37—C38—H38	120.3
C28—C25—C20	108.4 (3)	C29—C31—H31	120.1
C28—C25—C27	109.1 (3)	C33—C31—C29	119.9 (6)
C26—C25—C20	112.4 (4)	C33—C31—H31	120.1
C26—C25—C27	108.4 (3)	C32—C33—C34	123.1 (6)
C26—C25—C28	108.5 (3)	C31—C33—C32	117.6 (5)
C15—C20—C25	120.2 (4)	C31—C33—C34	119.2 (6)
C19—C20—C15	117.0 (4)	C39—C37—C36	124.4 (6)
C19—C20—C25	122.7 (4)	C38—C37—C39	117.8 (5)
C20—C19—H19	118.4	C38—C37—C36	117.8 (6)
C18—C19—C20	123.2 (4)	C35—C34—H34	109.4
C18—C19—H19	118.4	C33—C34—C35	106.9 (4)
C25—C27—H27A	109.5	C33—C34—H34	109.4
C25—C27—H27B	109.5	C36—C34—C35	108.4 (5)
C25—C27—H27C	109.5	C36—C34—C33	113.3 (5)
H27A—C27—H27B	109.5	C36—C34—H34	109.4
H27A—C27—H27C	109.5	C36—C34—O6	105.6 (8)
H27B—C27—H27C	109.5	O6—C34—C35	109.7 (7)
H8A—C8—H8B	109.5	O6—C34—C33	112.8 (7)
H8A—C8—H8C	109.5	C35ⁱⁱⁱ—C36—H36	110.1
H8B—C8—H8C	109.5	C37—C36—C35ⁱⁱⁱ	104.2 (4)
C7—C8—H8A	109.5	C37—C36—H36	110.1
C7—C8—H8B	109.5	C34—C36—C35ⁱⁱⁱ	109.1 (4)
C7—C8—H8C	109.5	C34—C36—C37	113.2 (5)
C25—C28—H28A	109.5	C34—C36—H36	110.1
C25—C28—H28B	109.5	C34—C36—O5	105.6 (6)
C25—C28—H28C	109.5	O5—C36—C35ⁱⁱⁱ	112.9 (6)
H28A—C28—H28B	109.5	O5—C36—C37	112.0 (6)
H28A—C28—H28C	109.5	O7—C43—C42	113.6 (5)
H28B—C28—H28C	109.5	O7—C43—H43A	108.8
H9A—C9—H9B	109.5	O7—C43—H43B	108.8
H9A—C9—H9C	109.5	C42—C43—H43A	108.8
H9B—C9—H9C	109.5	C42—C43—H43B	108.8
C7—C9—H9A	109.5	H43A—C43—H43B	107.7
C7—C9—H9B	109.5	C21—C24—H24A	109.5
C7—C9—H9C	109.5	C21—C24—H24B	109.5
C3—C7—C8	111.9 (3)	C21—C24—H24C	109.5
C3—C7—C9	110.4 (3)	H24A—C24—H24B	109.5
C3—C7—C10	109.1 (3)	H24A—C24—H24C	109.5
C9—C7—C8	107.7 (3)	H24B—C24—H24C	109.5
C10—C7—C8	107.2 (3)	C21—C23—H23A	109.5
C10—C7—C9	110.5 (4)	C21—C23—H23B	109.5
C25—C26—H26A	109.5	C21—C23—H23C	109.5
C25—C26—H26B	109.5	H23A—C23—H23B	109.5
C25—C26—H26C	109.5	H23A—C23—H23C	109.5
H26A—C26—H26B	109.5	H23B—C23—H23C	109.5
H26A—C26—H26C	109.5	C21—C22—H22A	109.5
H26B—C26—H26C	109.5	C21—C22—H22B	109.5
N2—C41—H41	119.2	C21—C22—H22C	109.5
N2—C41—C39	121.7 (5)	H22A—C22—H22B	109.5
C39—C41—H41	119.2	H22A—C22—H22C	109.5
C17—C18—C21	119.9 (4)	H22B—C22—H22C	109.5
C19—C18—C17	118.2 (4)	C34—O6—H6A	109.5
C19—C18—C21	121.8 (4)	C36—O5—H5	109.5
C7—C10—H10A	109.5	C21—C22A—H22D	109.5
C7—C10—H10B	109.5	C21—C22A—H22E	109.5
C7—C10—H10C	109.5	C21—C22A—H22F	109.5
H10A—C10—H10B	109.5	H22D—C22A—H22E	109.5
H10A—C10—H10C	109.5	H22D—C22A—H22F	109.5
H10B—C10—H10C	109.5	H22E—C22A—H22F	109.5
H13A—C13—H13B	109.5	C21—C23A—H23D	109.5
H13A—C13—H13C	109.5	C21—C23A—H23E	109.5
H13B—C13—H13C	109.5	C21—C23A—H23F	109.5
C11—C13—H13A	109.5	H23D—C23A—H23E	109.5
C11—C13—H13B	109.5	H23D—C23A—H23F	109.5
C11—C13—H13C	109.5	H23E—C23A—H23F	109.5
H12A—C12—H12B	109.5	C21—C24A—H24D	109.5
H12A—C12—H12C	109.5	C21—C24A—H24E	109.5
H12B—C12—H12C	109.5	C21—C24A—H24F	109.5
C11—C12—H12A	109.5	H24D—C24A—H24E	109.5
C11—C12—H12B	109.5	H24D—C24A—H24F	109.5
C11—C12—H12C	109.5	H24E—C24A—H24F	109.5

Co1—O3—C15—C16	−8.5 (4)	C16—C17—C18—C19	2.3 (6)
Co1—O3—C15—C20	173.2 (3)	C16—C17—C18—C21	−175.9 (4)
Co1—O2—C2—C1	−20.7 (4)	C17—C18—C21—C24	62.3 (6)
Co1—O2—C2—C3	159.4 (3)	C17—C18—C21—C23	−57.3 (7)
Co1—O1—C1—C2	22.9 (4)	C17—C18—C21—C22	−177.3 (6)
Co1—O1—C1—C6	−157.2 (3)	C17—C18—C21—C22A	−114.7 (8)
Co1—O4—C16—C15	15.4 (4)	C17—C18—C21—C23A	125.3 (10)
Co1—O4—C16—C17	−166.9 (3)	C17—C18—C21—C24A	5.9 (12)
Co1—N1—C29—C31	−174.2 (3)	C25—C20—C19—C18	178.0 (4)
Co1—N1—C30—C32	174.5 (3)	C20—C15—C16—O4	173.3 (3)
Co1ⁱⁱ—N2—C41—C39	178.6 (3)	C20—C15—C16—C17	−4.5 (6)
Co1ⁱⁱ—N2—C40—C38	−178.1 (4)	C20—C19—C18—C17	−1.7 (6)
O3—Co1—O2—C2	−60.5 (2)	C20—C19—C18—C21	176.5 (4)
O3—Co1—O4—C16	−16.2 (3)	C19—C18—C21—C24	−115.8 (5)
O3—C15—C16—O4	−5.0 (5)	C19—C18—C21—C23	124.6 (6)
O3—C15—C16—C17	177.2 (4)	C19—C18—C21—C22	4.7 (8)
O3—C15—C20—C25	3.2 (6)	C19—C18—C21—C22A	67.3 (9)
O3—C15—C20—C19	−176.9 (3)	C19—C18—C21—C23A	−52.8 (10)
O2—Co1—O3—C15	−75.8 (2)	C19—C18—C21—C24A	−172.2 (11)
O2—Co1—O4—C16	71.5 (3)	C27—C25—C20—C15	−59.3 (5)
O1—Co1—O3—C15	−161.2 (2)	C27—C25—C20—C19	120.8 (4)
O1—Co1—O2—C2	26.7 (2)	C28—C25—C20—C15	60.0 (5)
O1—C1—C2—O2	−1.8 (5)	C28—C25—C20—C19	−120.0 (4)
O1—C1—C2—C3	178.2 (3)	C7—C3—C2—O2	1.4 (6)
O1—C1—C6—C5	178.5 (4)	C7—C3—C2—C1	−178.6 (3)
O4—Co1—O3—C15	13.8 (2)	C26—C25—C20—C15	179.8 (4)
O4—Co1—O2—C2	−148.5 (2)	C26—C25—C20—C19	−0.1 (5)
O4—C16—C17—C18	−176.9 (4)	C41—N2—C40—C38	−1.5 (7)
N1—Co1—O3—C15	106.9 (3)	C41—C39—C37—C38	−1.6 (7)
N1—Co1—O4—C16	−103.8 (3)	C41—C39—C37—C36	175.2 (4)
N1—C29—C31—C33	−0.6 (7)	C29—N1—C30—C32	−0.3 (7)
N1—C30—C32—C33	0.3 (7)	C29—C31—C33—C32	0.6 (7)
N2ⁱ—Co1—O2—C2	120.5 (3)	C29—C31—C33—C34	−175.8 (4)
N2ⁱ—Co1—O4—C16	164.1 (3)	C35—C34—C36—C35ⁱⁱⁱ	−60.7 (7)
N2—C41—C39—C37	−0.4 (7)	C35—C34—C36—C37	−176.2 (5)
N2—C40—C38—C37	−0.5 (8)	C35—C34—C36—O5	60.9 (7)
C4—C3—C2—O2	−176.8 (4)	C40—N2—C41—C39	1.9 (7)
C4—C3—C2—C1	3.2 (5)	C40—C38—C37—C39	2.0 (8)
C4—C3—C7—C8	−3.5 (5)	C40—C38—C37—C36	−175.0 (4)
C4—C3—C7—C9	116.5 (4)	C30—N1—C29—C31	0.4 (7)
C4—C3—C7—C10	−121.9 (4)	C30—C32—C33—C31	−0.5 (7)
C4—C5—C11—C13	−62.6 (5)	C30—C32—C33—C34	175.7 (4)
C4—C5—C11—C12	57.8 (5)	C39—C37—C36—C35ⁱⁱⁱ	−66.5 (6)
C4—C5—C11—C14	178.1 (4)	C39—C37—C36—C34	51.8 (7)
C1—C6—C5—C4	3.1 (6)	C39—C37—C36—O5	171.1 (7)
C1—C6—C5—C11	−176.6 (4)	C32—C33—C34—C35	−61.1 (7)
C15—C16—C17—C18	0.7 (6)	C32—C33—C34—C36	58.2 (7)
C15—C20—C19—C18	−1.9 (6)	C32—C33—C34—O6	178.1 (8)
C3—C4—C5—C6	−1.5 (6)	C38—C37—C36—C35ⁱⁱⁱ	110.3 (6)
C3—C4—C5—C11	178.2 (4)	C38—C37—C36—C34	−131.4 (6)
C2—C1—C6—C5	−1.5 (6)	C38—C37—C36—O5	−12.1 (8)
C2—C3—C7—C8	178.5 (3)	C31—C33—C34—C35	115.0 (6)
C2—C3—C7—C9	−61.5 (5)	C31—C33—C34—C36	−125.6 (6)
C2—C3—C7—C10	60.1 (5)	C31—C33—C34—O6	−5.7 (9)
C6—C1—C2—O2	178.3 (3)	C33—C34—C36—C35ⁱⁱⁱ	−179.3 (5)
C6—C1—C2—C3	−1.7 (6)	C33—C34—C36—C37	65.3 (7)
C6—C5—C11—C13	117.0 (4)	C33—C34—C36—O5	−57.6 (7)
C6—C5—C11—C12	−122.5 (4)	C36ⁱⁱⁱ—C35—C34—C33	−176.4 (6)
C6—C5—C11—C14	−2.2 (6)	C36ⁱⁱⁱ—C35—C34—C36	61.1 (7)
C5—C4—C3—C2	−1.7 (6)	C36ⁱⁱⁱ—C35—C34—O6	−53.8 (8)
C5—C4—C3—C7	−179.8 (4)	O6—C34—C36—C35ⁱⁱⁱ	56.8 (8)
C16—C15—C20—C25	−175.0 (4)	O6—C34—C36—C37	−58.7 (8)
C16—C15—C20—C19	4.9 (6)

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

catena-Poly[[[(3,5-di-tert-butylbenzene-1,2-diolato)(1,5-di-tert-butyl-4-oxocyclohexa-2,5-dien-1-yl-3-olato)cobalt(III)]-µ-1-hydroxy-1,2,4,5-tetrakis(pyridin-4-yl)cyclohexane]–ethanol–water (1/1/5)] (2_100k) top

Crystal data top

[Co(C₁₄H₂₀O₂)₂(C₂₆H₂₄N₄O)]·C₂H₆O·5H₂O	Z = 2
M_r = 1044.17	F(000) = 1118
Triclinic, P1	D_x = 1.240 Mg m⁻³
a = 10.072 (2) Å	Mo Kα radiation, λ = 0.71073 Å
b = 16.135 (3) Å	Cell parameters from 60678 reflections
c = 18.192 (4) Å	θ = 2.1–26.5°
α = 75.34 (3)°	µ = 0.37 mm⁻¹
β = 83.15 (3)°	T = 100 K
γ = 78.70 (3)°	Plate, clear blue
V = 2797.1 (11) Å³	0.1 × 0.04 × 0.02 mm

Data collection top

ADSC Quantum 210r diffractometer	17013 independent reflections
Radiation source: MX1 Beamline Australian Synchrotron	12047 reflections with I > 2σ(I)
Silicon Double Crystal monochromator	R_int = 0.080
Phi Scan scans	θ_max = 32.0°, θ_min = 1.2°
Absorption correction: multi-scan (SADABS; Bruker, 2012)	h = −14→14
T_min = 0.963, T_max = 0.993	k = −23→22
107853 measured reflections	l = −26→26

Refinement top

Refinement on F²	Hydrogen site location: mixed
Least-squares matrix: full	H atoms treated by a mixture of independent and constrained refinement
R[F² > 2σ(F²)] = 0.094	w = 1/[σ²(F_o²) + (0.1327P)² + 7.186P] where P = (F_o² + 2F_c²)/3
wR(F²) = 0.276	(Δ/σ)_max = 0.001
S = 1.04	Δρ_max = 2.65 e Å⁻³
17013 reflections	Δρ_min = −0.85 e Å⁻³
682 parameters	Extinction correction: SHELXL-2018/3 (Sheldrick, 2018), Fc^*=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4
88 restraints	Extinction coefficient: 0.067 (4)

Special details top

Refinement. Crystals were small and weakly scattering, hence data collection was carried out at the Australian Synchrotron. Some of the crystals were disordered, the crystals showed minor disorder, however the Rint value was still relatively high. During the refinement it was found the structure was disordered: the alcohol group of the tpch ligand is disordered over four positions on the cyclohexane ring and so refinement was carried out with these atoms restrained to ideal geometry. One of the tert-butyl groups also displays disorder and so refinement was carried out with these groups disordered over two components, both being restrained to ideal geometry. The maximum residual electron density peaks, 2.645 eA-3, were close one of the pydidyl groups of the tpch ligand indicating that this group was somewhat disordered. Attempts to model this disorder were not successful. The disorder required a number of distance and angle constraints and restraints to ensure the disordered components were maintained at a chemical reasonable geometry. The displacement parameters of each of the atoms of each component were constrained to be equal. The crystal showed a solvent void containing disordered/diffuse solvent consistent with 5 molecules of water per formula unit (containing one cobalt atom). There were seven reflections OMITted due to anomalous background. The high final R and wR values are a consequence of the disorder of the crystals.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq	Occ. (<1)
Co1	0.37965 (4)	0.57434 (3)	0.77409 (2)	0.02219 (14)
O1	0.2329 (2)	0.57475 (15)	0.72056 (14)	0.0276 (5)
O2	0.2626 (2)	0.64608 (15)	0.82992 (14)	0.0282 (5)
O3	0.4869 (2)	0.49651 (14)	0.71821 (13)	0.0251 (5)
O4	0.3433 (3)	0.47224 (15)	0.84861 (14)	0.0311 (5)
N1	0.4205 (3)	0.67522 (16)	0.69664 (15)	0.0229 (5)
N2	0.9848 (3)	1.12061 (19)	0.5259 (2)	0.0361 (7)
N3	0.5368 (3)	0.57308 (17)	0.82811 (16)	0.0264 (5)
C1	0.1454 (3)	0.6732 (2)	0.79613 (19)	0.0257 (6)
C2	0.1283 (3)	0.6349 (2)	0.73630 (19)	0.0254 (6)
C3	0.0093 (4)	0.6614 (2)	0.6969 (2)	0.0286 (7)
C4	−0.0907 (4)	0.7249 (2)	0.7210 (2)	0.0317 (7)
H4	−0.172112	0.743386	0.695451	0.038*
C5	−0.0770 (4)	0.7630 (2)	0.7814 (2)	0.0328 (7)
C6	0.0430 (4)	0.7362 (2)	0.8180 (2)	0.0290 (7)
H6	0.055399	0.761010	0.858340	0.035*
C7	−0.1918 (4)	0.8314 (3)	0.8045 (3)	0.0423 (9)
C8	−0.1593 (6)	0.8629 (4)	0.8727 (3)	0.0611 (14)
H8A	−0.141820	0.813093	0.916290	0.092*
H8B	−0.236641	0.904851	0.886499	0.092*
H8C	−0.078761	0.890773	0.858671	0.092*
C9	−0.3205 (5)	0.7893 (4)	0.8322 (3)	0.0603 (13)
H9A	−0.345559	0.766683	0.791613	0.090*
H9B	−0.395480	0.833197	0.845314	0.090*
H9C	−0.301773	0.741636	0.877264	0.090*
C10	−0.2247 (7)	0.9065 (4)	0.7387 (3)	0.0717 (18)
H10A	−0.145303	0.935052	0.721792	0.108*
H10B	−0.300905	0.948046	0.754202	0.108*
H10C	−0.249556	0.885878	0.696825	0.108*
C11	−0.0047 (4)	0.6234 (2)	0.6296 (2)	0.0333 (7)
C12	0.0084 (4)	0.5230 (3)	0.6554 (2)	0.0390 (8)
H12A	0.005921	0.499318	0.611038	0.058*
H12B	−0.066993	0.507904	0.692539	0.058*
H12C	0.094656	0.498257	0.678721	0.058*
C13	0.1082 (4)	0.6438 (3)	0.5672 (2)	0.0384 (8)
H13A	0.103973	0.706956	0.550637	0.058*
H13B	0.096416	0.621019	0.523755	0.058*
H13C	0.196621	0.616621	0.587130	0.058*
C14	−0.1429 (4)	0.6598 (3)	0.5954 (3)	0.0468 (10)
H14A	−0.155940	0.723433	0.581201	0.070*
H14B	−0.215605	0.641055	0.633075	0.070*
H14C	−0.145015	0.637907	0.549988	0.070*
C15	0.4044 (3)	0.4027 (2)	0.82641 (19)	0.0268 (6)
C16	0.4819 (3)	0.41566 (19)	0.75339 (18)	0.0235 (6)
C17	0.5484 (3)	0.34293 (19)	0.72401 (19)	0.0250 (6)
C18	0.5360 (4)	0.2612 (2)	0.7695 (2)	0.0315 (7)
H18	0.579375	0.211732	0.751097	0.038*
C19	0.4625 (4)	0.2471 (2)	0.8417 (2)	0.0387 (9)
C20	0.3968 (4)	0.3178 (2)	0.8693 (2)	0.0356 (8)
H20	0.346342	0.309044	0.917411	0.043*
C21	0.6281 (4)	0.3563 (2)	0.6462 (2)	0.0292 (7)
C22	0.7456 (4)	0.4042 (3)	0.6474 (3)	0.0406 (9)
H22A	0.708721	0.461651	0.657141	0.061*
H22B	0.798446	0.411106	0.598038	0.061*
H22C	0.804349	0.370436	0.687706	0.061*
C23	0.5359 (5)	0.4088 (3)	0.5842 (2)	0.0441 (10)
H23A	0.464103	0.376595	0.581768	0.066*
H23B	0.589209	0.418735	0.534994	0.066*
H23C	0.494999	0.464796	0.595693	0.066*
C24	0.6903 (5)	0.2690 (2)	0.6258 (2)	0.0397 (9)
H24A	0.750136	0.233668	0.665112	0.060*
H24B	0.742754	0.279932	0.576463	0.060*
H24C	0.617477	0.237776	0.622982	0.060*
C25	0.4568 (5)	0.1535 (2)	0.8887 (3)	0.0607 (15)
C29	0.4429 (3)	0.67320 (19)	0.62257 (18)	0.0238 (6)
H29	0.440307	0.620794	0.608415	0.029*
C30	0.4236 (4)	0.7506 (2)	0.7150 (2)	0.0310 (7)
H30	0.407133	0.753096	0.766997	0.037*
C31	0.4497 (4)	0.8246 (2)	0.6614 (2)	0.0329 (8)
H31	0.451999	0.876216	0.677011	0.039*
C32	0.4697 (3)	0.7454 (2)	0.56618 (19)	0.0256 (6)
H32	0.486235	0.741350	0.514573	0.031*
C33	0.4723 (3)	0.82349 (19)	0.58496 (19)	0.0260 (6)
C34	0.4949 (3)	0.90446 (19)	0.52309 (18)	0.0270 (6)	0.696 (3)
H34	0.516186	0.888774	0.472689	0.032*	0.696 (3)
C36	0.6125 (4)	0.9424 (2)	0.5406 (2)	0.0288 (7)	0.5
H36A	0.696204	0.898172	0.543034	0.035*	0.5
H36B	0.592011	0.956419	0.591166	0.035*	0.5
C37	0.6372 (4)	1.0254 (2)	0.4800 (2)	0.0286 (7)	0.196 (3)
O6	0.6495 (15)	0.9994 (7)	0.4085 (4)	0.036 (3)	0.196 (3)
H6A	0.731229	0.980037	0.397665	0.054*	0.196 (3)
C34A	0.4949 (3)	0.90446 (19)	0.52309 (18)	0.0270 (6)	0.304 (3)
O6A	0.5281 (7)	0.8821 (4)	0.4499 (2)	0.0232 (15)	0.304 (3)
H6AA	0.589254	0.837860	0.454261	0.035*	0.304 (3)
C36A	0.6125 (4)	0.9424 (2)	0.5406 (2)	0.0288 (7)	0.5
H36C	0.696204	0.898172	0.543034	0.035*	0.5
H36D	0.592011	0.956419	0.591166	0.035*	0.5
C37A	0.6372 (4)	1.0254 (2)	0.4800 (2)	0.0286 (7)	0.804 (3)
H37A	0.657154	1.010536	0.429247	0.034*	0.804 (3)
C38	0.7576 (4)	1.0599 (2)	0.4967 (2)	0.0290 (7)
C39	0.7749 (4)	1.0688 (2)	0.5694 (2)	0.0306 (7)
H39	0.708477	1.055286	0.610218	0.037*
C40	0.8900 (4)	1.0975 (2)	0.5814 (2)	0.0349 (8)
H40	0.902000	1.100865	0.631491	0.042*
C41	0.9676 (4)	1.1144 (2)	0.4559 (2)	0.0374 (8)
H41	1.033923	1.130944	0.415906	0.045*
C42	0.8571 (4)	1.0850 (2)	0.4393 (2)	0.0328 (7)
H42	0.848889	1.081757	0.388645	0.039*
C43	0.5282 (4)	0.5733 (2)	0.9023 (2)	0.0355 (8)
H43	0.440 (7)	0.584 (4)	0.921 (4)	0.08 (2)*
C44	0.6424 (5)	0.5598 (3)	0.9423 (3)	0.0474 (11)
H44	0.623 (5)	0.548 (3)	0.999 (3)	0.039 (12)*
C45	0.6619 (4)	0.5637 (3)	0.7920 (2)	0.0357 (8)
H45	0.669 (5)	0.559 (3)	0.740 (3)	0.049 (14)*
C46	0.7790 (4)	0.5509 (3)	0.8276 (3)	0.0504 (11)
H46	0.864811	0.544804	0.799606	0.060*
C47	0.7708 (5)	0.5470 (3)	0.9048 (3)	0.0553 (13)
C48	0.9116 (5)	0.5311 (4)	0.9359 (3)	0.0564 (12)	0.780 (3)
H48	0.979718	0.546750	0.892328	0.068*	0.780 (3)
C49	0.9127 (4)	0.5859 (2)	0.9917 (2)	0.0353 (8)	0.5
H49A	0.839985	0.574534	1.032719	0.042*	0.5
H49B	0.893478	0.648148	0.965227	0.042*	0.5
C50	0.9467 (5)	0.4340 (4)	0.9720 (3)	0.0576 (12)	0.280 (3)
O5	0.8271 (8)	0.4176 (12)	1.0225 (6)	0.079 (6)	0.280 (3)
H5	0.806348	0.455489	1.048132	0.119*	0.280 (3)
C48A	0.9116 (5)	0.5311 (4)	0.9359 (3)	0.0564 (12)	0.220 (3)
O5A	1.0270 (11)	0.5183 (14)	0.8816 (8)	0.093 (8)	0.220 (3)
H5A	1.027672	0.563996	0.847018	0.139*	0.220 (3)
C49A	0.9127 (4)	0.5859 (2)	0.9917 (2)	0.0353 (8)	0.5
H49C	0.839985	0.574534	1.032719	0.042*	0.5
H49D	0.893478	0.648148	0.965227	0.042*	0.5
C50A	0.9467 (5)	0.4340 (4)	0.9720 (3)	0.0576 (12)	0.720 (3)
H50A	0.876213	0.419748	1.014586	0.069*	0.720 (3)
C51	0.9490 (4)	0.3750 (2)	0.9209 (2)	0.0468 (10)
C53	0.8528 (4)	0.3206 (3)	0.9372 (3)	0.111 (3)
H53	0.789970	0.320956	0.980445	0.133*
C55	0.8485 (5)	0.2656 (3)	0.8901 (4)	0.174 (5)
H55	0.782664	0.228401	0.901147	0.208*
N4	0.9404 (6)	0.2650 (3)	0.8267 (3)	0.134 (3)
C54	1.0366 (5)	0.3195 (3)	0.8105 (2)	0.103 (3)
H54	1.099441	0.319072	0.767203	0.123*
C52	1.0410 (3)	0.3744 (3)	0.8576 (2)	0.0742 (19)
H52	1.106750	0.411628	0.846500	0.089*
C26	0.5214 (11)	0.1470 (6)	0.9684 (4)	0.061 (3)	0.5
H26A	0.616372	0.154866	0.957939	0.091*	0.5
H26B	0.516540	0.089707	1.002453	0.091*	0.5
H26C	0.469969	0.192354	0.992670	0.091*	0.5
C27	0.5427 (10)	0.0834 (4)	0.8566 (5)	0.058 (3)	0.5
H27A	0.513353	0.085845	0.806570	0.086*	0.5
H27B	0.533855	0.026827	0.890880	0.086*	0.5
H27C	0.637757	0.091229	0.851289	0.086*	0.5
C28	0.3131 (7)	0.1412 (5)	0.9125 (6)	0.051 (2)	0.5
H28A	0.264481	0.190021	0.933403	0.076*	0.5
H28B	0.312216	0.086774	0.951490	0.076*	0.5
H28C	0.268519	0.138766	0.868267	0.076*	0.5
C0AA	0.5961 (8)	0.1027 (6)	0.8997 (7)	0.071 (3)	0.5
H0AA	0.644535	0.100849	0.849988	0.107*	0.5
H0AB	0.590392	0.043303	0.928993	0.107*	0.5
H0AC	0.645196	0.130384	0.927534	0.107*	0.5
C1AA	0.3596 (11)	0.1465 (7)	0.9560 (6)	0.073 (4)	0.5
H1AA	0.379912	0.180945	0.989261	0.110*	0.5
H1AB	0.366686	0.085460	0.983866	0.110*	0.5
H1AC	0.267207	0.168462	0.939871	0.110*	0.5
C2AA	0.3960 (15)	0.1147 (9)	0.8290 (6)	0.107 (6)	0.5
H2AA	0.303330	0.145350	0.819599	0.160*	0.5
H2AB	0.394888	0.052560	0.850159	0.160*	0.5
H2AC	0.452939	0.122444	0.780994	0.160*	0.5
O7	1.1954 (4)	1.1587 (3)	0.5891 (3)	0.0783 (14)
H7	1.133791	1.142218	0.571960	0.118*
C01L	1.1381 (7)	1.2333 (5)	0.6198 (4)	0.0748 (17)
H01A	1.086957	1.214753	0.669345	0.090*
H01B	1.074670	1.274722	0.584483	0.090*
C01U	1.2478 (11)	1.2749 (10)	0.6298 (8)	0.165 (6)
H01C	1.305830	1.285293	0.582364	0.247*
H01D	1.301677	1.237041	0.670843	0.247*
H01E	1.209936	1.330458	0.643081	0.247*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Co1	0.0249 (2)	0.0139 (2)	0.0232 (2)	−0.00038 (14)	−0.00043 (15)	0.00102 (14)
O1	0.0284 (11)	0.0226 (11)	0.0307 (12)	−0.0036 (9)	0.0011 (9)	−0.0065 (9)
O2	0.0267 (11)	0.0260 (11)	0.0298 (12)	−0.0013 (9)	−0.0014 (9)	−0.0057 (9)
O3	0.0306 (11)	0.0169 (10)	0.0234 (10)	−0.0021 (8)	0.0031 (9)	−0.0008 (8)
O4	0.0364 (13)	0.0214 (11)	0.0290 (12)	−0.0021 (9)	0.0084 (10)	−0.0011 (9)
N1	0.0264 (13)	0.0150 (11)	0.0239 (12)	−0.0014 (9)	−0.0042 (10)	0.0008 (9)
N2	0.0347 (16)	0.0221 (13)	0.0490 (19)	−0.0003 (11)	−0.0063 (14)	−0.0060 (12)
N3	0.0275 (13)	0.0201 (12)	0.0263 (13)	0.0017 (10)	−0.0015 (11)	−0.0004 (10)
C1	0.0252 (14)	0.0187 (13)	0.0301 (15)	−0.0026 (11)	−0.0003 (12)	−0.0016 (11)
C2	0.0259 (15)	0.0214 (14)	0.0264 (15)	−0.0055 (11)	0.0050 (12)	−0.0030 (11)
C3	0.0289 (16)	0.0226 (14)	0.0332 (17)	−0.0061 (12)	0.0016 (13)	−0.0050 (12)
C4	0.0262 (16)	0.0305 (16)	0.0374 (18)	−0.0006 (13)	−0.0040 (14)	−0.0088 (14)
C5	0.0297 (17)	0.0234 (15)	0.043 (2)	0.0000 (12)	−0.0029 (15)	−0.0081 (14)
C6	0.0299 (16)	0.0207 (14)	0.0346 (17)	−0.0019 (12)	−0.0007 (13)	−0.0058 (12)
C7	0.037 (2)	0.037 (2)	0.051 (2)	0.0124 (16)	−0.0110 (18)	−0.0189 (18)
C8	0.065 (3)	0.057 (3)	0.054 (3)	0.024 (2)	−0.005 (2)	−0.025 (2)
C9	0.042 (2)	0.069 (3)	0.067 (3)	0.005 (2)	0.006 (2)	−0.027 (3)
C10	0.085 (4)	0.049 (3)	0.059 (3)	0.028 (3)	0.002 (3)	−0.007 (2)
C11	0.0321 (17)	0.0331 (17)	0.0357 (18)	−0.0069 (14)	−0.0010 (14)	−0.0095 (14)
C12	0.041 (2)	0.0370 (19)	0.044 (2)	−0.0139 (16)	0.0005 (17)	−0.0159 (16)
C13	0.042 (2)	0.040 (2)	0.0319 (18)	−0.0075 (16)	0.0012 (15)	−0.0067 (15)
C14	0.036 (2)	0.061 (3)	0.047 (2)	−0.0013 (19)	−0.0092 (18)	−0.021 (2)
C15	0.0287 (15)	0.0176 (13)	0.0282 (15)	0.0003 (11)	0.0014 (12)	0.0004 (11)
C16	0.0242 (14)	0.0162 (12)	0.0261 (14)	0.0003 (10)	−0.0014 (11)	−0.0008 (10)
C17	0.0264 (14)	0.0163 (13)	0.0290 (15)	−0.0004 (11)	−0.0024 (12)	−0.0018 (11)
C18	0.0340 (17)	0.0170 (14)	0.0372 (18)	−0.0013 (12)	0.0009 (14)	0.0008 (12)
C19	0.048 (2)	0.0171 (14)	0.0392 (19)	−0.0011 (14)	0.0104 (17)	0.0044 (13)
C20	0.0395 (19)	0.0221 (15)	0.0337 (18)	−0.0014 (13)	0.0116 (15)	0.0047 (13)
C21	0.0363 (17)	0.0204 (14)	0.0284 (16)	−0.0029 (12)	0.0004 (13)	−0.0039 (12)
C22	0.037 (2)	0.041 (2)	0.045 (2)	−0.0139 (16)	0.0154 (17)	−0.0175 (17)
C23	0.065 (3)	0.0324 (19)	0.0326 (19)	0.0004 (18)	−0.0118 (19)	−0.0069 (15)
C24	0.052 (2)	0.0268 (17)	0.0370 (19)	−0.0031 (16)	0.0055 (17)	−0.0083 (14)
C25	0.068 (3)	0.0179 (17)	0.075 (3)	−0.0023 (18)	0.023 (3)	0.0097 (19)
C29	0.0269 (14)	0.0169 (12)	0.0251 (14)	−0.0011 (11)	−0.0032 (12)	−0.0018 (10)
C30	0.046 (2)	0.0176 (14)	0.0281 (16)	−0.0056 (13)	−0.0055 (14)	−0.0012 (11)
C31	0.053 (2)	0.0154 (13)	0.0292 (16)	−0.0084 (13)	−0.0024 (15)	−0.0009 (11)
C32	0.0280 (15)	0.0194 (13)	0.0258 (15)	−0.0019 (11)	−0.0054 (12)	0.0010 (11)
C33	0.0299 (15)	0.0152 (13)	0.0286 (15)	0.0004 (11)	−0.0047 (12)	0.0006 (11)
C34	0.0316 (16)	0.0154 (13)	0.0287 (15)	−0.0018 (11)	−0.0035 (13)	0.0031 (11)
C36	0.0314 (16)	0.0160 (13)	0.0332 (17)	−0.0018 (11)	−0.0033 (13)	0.0032 (11)
C37	0.0317 (16)	0.0168 (13)	0.0319 (16)	−0.0011 (11)	−0.0018 (13)	0.0016 (11)
O6	0.043 (7)	0.022 (6)	0.036 (7)	−0.007 (5)	0.000 (6)	0.005 (5)
C34A	0.0316 (16)	0.0154 (13)	0.0287 (15)	−0.0018 (11)	−0.0035 (13)	0.0031 (11)
O6A	0.022 (3)	0.014 (3)	0.027 (3)	0.001 (2)	0.002 (3)	0.003 (2)
C36A	0.0314 (16)	0.0160 (13)	0.0332 (17)	−0.0018 (11)	−0.0033 (13)	0.0032 (11)
C37A	0.0317 (16)	0.0168 (13)	0.0319 (16)	−0.0011 (11)	−0.0018 (13)	0.0016 (11)
C38	0.0308 (16)	0.0166 (13)	0.0338 (17)	0.0004 (11)	−0.0025 (13)	0.0012 (12)
C39	0.0381 (18)	0.0188 (14)	0.0300 (16)	0.0001 (12)	−0.0011 (14)	−0.0013 (12)
C40	0.0392 (19)	0.0205 (15)	0.042 (2)	0.0037 (13)	−0.0082 (16)	−0.0061 (13)
C41	0.0365 (19)	0.0249 (16)	0.046 (2)	−0.0037 (14)	0.0031 (16)	−0.0039 (15)
C42	0.0359 (18)	0.0221 (15)	0.0352 (18)	−0.0026 (13)	0.0006 (14)	−0.0011 (13)
C43	0.043 (2)	0.0309 (17)	0.0274 (17)	0.0010 (15)	−0.0053 (15)	−0.0024 (13)
C44	0.062 (3)	0.038 (2)	0.040 (2)	0.0081 (19)	−0.022 (2)	−0.0109 (17)
C45	0.0291 (17)	0.0364 (19)	0.041 (2)	0.0002 (14)	−0.0045 (15)	−0.0109 (15)
C46	0.031 (2)	0.058 (3)	0.066 (3)	0.0111 (18)	−0.015 (2)	−0.031 (2)
C47	0.048 (2)	0.051 (3)	0.073 (3)	0.023 (2)	−0.035 (2)	−0.035 (2)
C48	0.053 (3)	0.059 (3)	0.055 (3)	0.002 (2)	−0.015 (2)	−0.014 (2)
C49	0.0367 (19)	0.0313 (17)	0.0323 (18)	0.0061 (14)	−0.0065 (15)	−0.0046 (14)
C50	0.0579 (15)	0.0569 (15)	0.0573 (15)	−0.0074 (9)	−0.0074 (9)	−0.0127 (9)
O5	0.031 (6)	0.133 (14)	0.040 (6)	−0.009 (7)	−0.004 (5)	0.036 (8)
C48A	0.053 (3)	0.059 (3)	0.055 (3)	0.002 (2)	−0.015 (2)	−0.014 (2)
O5A	0.090 (14)	0.17 (2)	0.038 (8)	−0.095 (16)	−0.008 (9)	0.005 (11)
C49A	0.0367 (19)	0.0313 (17)	0.0323 (18)	0.0061 (14)	−0.0065 (15)	−0.0046 (14)
C50A	0.0579 (15)	0.0569 (15)	0.0573 (15)	−0.0074 (9)	−0.0074 (9)	−0.0127 (9)
C51	0.044 (2)	0.039 (2)	0.057 (3)	−0.0016 (17)	−0.020 (2)	−0.0065 (19)
C53	0.114 (5)	0.088 (4)	0.139 (5)	−0.037 (4)	0.008 (4)	−0.032 (4)
C55	0.178 (7)	0.177 (7)	0.184 (7)	−0.053 (5)	−0.017 (5)	−0.058 (5)
N4	0.156 (5)	0.114 (4)	0.146 (5)	−0.021 (4)	−0.019 (4)	−0.055 (4)
C54	0.105 (4)	0.108 (4)	0.095 (4)	0.006 (4)	−0.022 (3)	−0.035 (4)
C52	0.060 (3)	0.104 (5)	0.055 (3)	0.022 (3)	−0.026 (3)	−0.029 (3)
C26	0.086 (8)	0.033 (4)	0.046 (5)	−0.001 (4)	−0.010 (5)	0.016 (4)
C27	0.069 (6)	0.018 (3)	0.064 (6)	0.003 (4)	0.019 (5)	0.010 (3)
C28	0.058 (5)	0.018 (3)	0.063 (6)	−0.010 (3)	0.022 (5)	0.007 (4)
C0AA	0.075 (7)	0.028 (4)	0.081 (8)	0.009 (4)	−0.001 (6)	0.025 (5)
C1AA	0.088 (9)	0.036 (5)	0.075 (8)	−0.014 (5)	0.024 (7)	0.012 (5)
C2AA	0.141 (13)	0.068 (8)	0.097 (10)	−0.044 (9)	0.009 (9)	0.018 (7)
O7	0.045 (2)	0.087 (3)	0.124 (4)	−0.004 (2)	−0.012 (2)	−0.065 (3)
C01L	0.079 (4)	0.083 (4)	0.070 (4)	−0.022 (3)	−0.006 (3)	−0.026 (3)
C01U	0.089 (6)	0.238 (15)	0.236 (14)	−0.066 (8)	0.012 (8)	−0.163 (13)

Geometric parameters (Å, º) top

Co1—O1	1.863 (3)	C34—C36	1.534 (5)
Co1—O2	1.880 (3)	C34—C37ⁱ	1.565 (5)
Co1—O3	1.905 (2)	C36—H36A	0.9900
Co1—O4	1.917 (2)	C36—H36B	0.9900
Co1—N1	1.941 (3)	C36—C37	1.546 (4)
Co1—N3	1.955 (3)	C37—O6	1.4504 (11)
O1—C2	1.343 (4)	C37—C38	1.519 (5)
O2—C1	1.341 (4)	O6—H6A	0.8400
O3—C16	1.307 (4)	C34A—O6A	1.4508 (11)
O4—C15	1.305 (4)	C34A—C36A	1.534 (5)
N1—C29	1.347 (4)	O6A—H6AA	0.8400
N1—C30	1.347 (4)	C36A—H36C	0.9900
N2—C40	1.337 (5)	C36A—H36D	0.9900
N2—C41	1.336 (6)	C36A—C37A	1.546 (4)
N3—C43	1.342 (5)	C37A—H37A	1.0000
N3—C45	1.349 (5)	C37A—C38	1.519 (5)
C1—C2	1.423 (5)	C38—C39	1.402 (5)
C1—C6	1.397 (5)	C38—C42	1.398 (5)
C2—C3	1.408 (5)	C39—H39	0.9500
C3—C4	1.405 (5)	C39—C40	1.388 (5)
C3—C11	1.533 (5)	C40—H40	0.9500
C4—H4	0.9500	C41—H41	0.9500
C4—C5	1.419 (5)	C41—C42	1.384 (6)
C5—C6	1.391 (5)	C42—H42	0.9500
C5—C7	1.533 (5)	C43—H43	0.91 (7)
C6—H6	0.9500	C43—C44	1.387 (6)
C7—C8	1.547 (7)	C44—H44	1.00 (5)
C7—C9	1.552 (7)	C44—C47	1.393 (8)
C7—C10	1.488 (7)	C45—H45	0.97 (5)
C8—H8A	0.9800	C45—C46	1.367 (6)
C8—H8B	0.9800	C46—H46	0.9500
C8—H8C	0.9800	C46—C47	1.383 (7)
C9—H9A	0.9800	C47—C48	1.540 (7)
C9—H9B	0.9800	C47—C48A	1.540 (7)
C9—H9C	0.9800	C48—H48	1.0000
C10—H10A	0.9800	C48—C49	1.508 (7)
C10—H10B	0.9800	C48—C50	1.526 (8)
C10—H10C	0.9800	C49—H49A	0.9900
C11—C12	1.552 (5)	C49—H49B	0.9900
C11—C13	1.530 (5)	C49—C50ⁱⁱ	1.575 (7)
C11—C14	1.540 (6)	C50—O5	1.4505 (11)
C12—H12A	0.9800	C50—C51	1.484 (6)
C12—H12B	0.9800	O5—H5	0.8400
C12—H12C	0.9800	C48A—O5A	1.4504 (11)
C13—H13A	0.9800	C48A—C49A	1.508 (7)
C13—H13B	0.9800	C48A—C50A	1.526 (8)
C13—H13C	0.9800	O5A—H5A	0.8400
C14—H14A	0.9800	C49A—H49C	0.9900
C14—H14B	0.9800	C49A—H49D	0.9900
C14—H14C	0.9800	C49A—C50Aⁱⁱ	1.575 (7)
C15—C16	1.447 (5)	C50A—H50A	1.0000
C15—C20	1.406 (4)	C50A—C51	1.484 (6)
C16—C17	1.427 (4)	C51—C53	1.3900
C17—C18	1.388 (4)	C51—C52	1.3900
C17—C21	1.528 (5)	C53—H53	0.9500
C18—H18	0.9500	C53—C55	1.3900
C18—C19	1.418 (5)	C55—H55	0.9500
C19—C20	1.380 (5)	C55—N4	1.3900
C19—C25	1.544 (5)	N4—C54	1.3900
C20—H20	0.9500	C54—H54	0.9500
C21—C22	1.540 (5)	C54—C52	1.3900
C21—C23	1.521 (5)	C52—H52	0.9500
C21—C24	1.543 (5)	C26—H26A	0.9800
C22—H22A	0.9800	C26—H26B	0.9800
C22—H22B	0.9800	C26—H26C	0.9800
C22—H22C	0.9800	C27—H27A	0.9800
C23—H23A	0.9800	C27—H27B	0.9800
C23—H23B	0.9800	C27—H27C	0.9800
C23—H23C	0.9800	C28—H28A	0.9800
C24—H24A	0.9800	C28—H28B	0.9800
C24—H24B	0.9800	C28—H28C	0.9800
C24—H24C	0.9800	C0AA—H0AA	0.9800
C25—C26	1.630 (7)	C0AA—H0AB	0.9800
C25—C27	1.482 (5)	C0AA—H0AC	0.9800
C25—C28	1.497 (7)	C1AA—H1AA	0.9800
C25—C0AA	1.488 (7)	C1AA—H1AB	0.9800
C25—C1AA	1.470 (7)	C1AA—H1AC	0.9800
C25—C2AA	1.612 (8)	C2AA—H2AA	0.9800
C29—H29	0.9500	C2AA—H2AB	0.9800
C29—C32	1.390 (4)	C2AA—H2AC	0.9800
C30—H30	0.9500	O7—H7	0.8400
C30—C31	1.386 (4)	O7—C01L	1.444 (8)
C31—H31	0.9500	C01L—H01A	0.9900
C31—C33	1.386 (5)	C01L—H01B	0.9900
C32—H32	0.9500	C01L—C01U	1.451 (10)
C32—C33	1.393 (4)	C01U—H01C	0.9800
C33—C34	1.529 (4)	C01U—H01D	0.9800
C33—C34A	1.529 (4)	C01U—H01E	0.9800
C34—H34	1.0000

O1—Co1—O2	88.39 (11)	C33—C34—C36	110.5 (3)
O1—Co1—O3	88.19 (11)	C33—C34—C37ⁱ	109.2 (3)
O1—Co1—O4	91.63 (12)	C36—C34—H34	109.5
O1—Co1—N1	88.40 (11)	C36—C34—C37ⁱ	108.8 (3)
O1—Co1—N3	178.52 (11)	C37ⁱ—C34—H34	109.5
O2—Co1—O3	175.44 (11)	C34—C36—H36A	109.2
O2—Co1—O4	90.99 (11)	C34—C36—H36B	109.2
O2—Co1—N1	90.96 (11)	C34—C36—C37	112.2 (3)
O2—Co1—N3	92.99 (11)	H36A—C36—H36B	107.9
O3—Co1—O4	86.09 (10)	C37—C36—H36A	109.2
O3—Co1—N1	91.96 (11)	C37—C36—H36B	109.2
O3—Co1—N3	90.46 (11)	O6—C37—C36	103.9 (5)
O4—Co1—N1	178.05 (11)	O6—C37—C38	115.9 (6)
O4—Co1—N3	88.89 (12)	C38—C37—C36	111.4 (3)
N1—Co1—N3	91.04 (12)	C37—O6—H6A	109.5
C2—O1—Co1	109.5 (2)	C33—C34A—C36A	110.5 (3)
C1—O2—Co1	108.0 (2)	O6A—C34A—C33	109.9 (4)
C16—O3—Co1	110.9 (2)	O6A—C34A—C36A	108.5 (4)
C15—O4—Co1	110.1 (2)	C34A—O6A—H6AA	109.5
C29—N1—Co1	121.3 (2)	C34A—C36A—H36C	109.2
C29—N1—C30	117.7 (3)	C34A—C36A—H36D	109.2
C30—N1—Co1	120.9 (2)	C34A—C36A—C37A	112.2 (3)
C41—N2—C40	117.8 (3)	H36C—C36A—H36D	107.9
C43—N3—Co1	122.9 (3)	C37A—C36A—H36C	109.2
C43—N3—C45	117.5 (3)	C37A—C36A—H36D	109.2
C45—N3—Co1	119.3 (3)	C34Aⁱ—C37A—H37A	108.4
O2—C1—C2	117.2 (3)	C36A—C37A—H37A	108.4
O2—C1—C6	122.2 (3)	C38—C37A—C34Aⁱ	111.0 (3)
C6—C1—C2	120.6 (3)	C38—C37A—C36A	111.4 (3)
O1—C2—C1	115.3 (3)	C38—C37A—H37A	108.4
O1—C2—C3	124.1 (3)	C39—C38—C37	122.4 (3)
C3—C2—C1	120.5 (3)	C39—C38—C37A	122.4 (3)
C2—C3—C11	120.1 (3)	C42—C38—C37	121.2 (3)
C4—C3—C2	116.8 (3)	C42—C38—C37A	121.2 (3)
C4—C3—C11	123.1 (3)	C42—C38—C39	116.5 (3)
C3—C4—H4	118.1	C38—C39—H39	120.3
C3—C4—C5	123.7 (3)	C40—C39—C38	119.4 (3)
C5—C4—H4	118.1	C40—C39—H39	120.3
C4—C5—C7	120.3 (3)	N2—C40—C39	123.3 (4)
C6—C5—C4	117.8 (3)	N2—C40—H40	118.4
C6—C5—C7	121.8 (3)	C39—C40—H40	118.4
C1—C6—H6	119.7	N2—C41—H41	118.7
C5—C6—C1	120.5 (3)	N2—C41—C42	122.7 (4)
C5—C6—H6	119.7	C42—C41—H41	118.7
C5—C7—C8	112.5 (3)	C38—C42—H42	119.8
C5—C7—C9	108.9 (4)	C41—C42—C38	120.3 (4)
C8—C7—C9	105.4 (4)	C41—C42—H42	119.8
C10—C7—C5	110.9 (4)	N3—C43—H43	111 (4)
C10—C7—C8	110.4 (4)	N3—C43—C44	122.1 (4)
C10—C7—C9	108.6 (5)	C44—C43—H43	126 (4)
C7—C8—H8A	109.5	C43—C44—H44	114 (3)
C7—C8—H8B	109.5	C43—C44—C47	119.5 (4)
C7—C8—H8C	109.5	C47—C44—H44	125 (3)
H8A—C8—H8B	109.5	N3—C45—H45	118 (3)
H8A—C8—H8C	109.5	N3—C45—C46	123.6 (4)
H8B—C8—H8C	109.5	C46—C45—H45	118 (3)
C7—C9—H9A	109.5	C45—C46—H46	120.4
C7—C9—H9B	109.5	C45—C46—C47	119.1 (4)
C7—C9—H9C	109.5	C47—C46—H46	120.4
H9A—C9—H9B	109.5	C44—C47—C48	129.5 (5)
H9A—C9—H9C	109.5	C44—C47—C48A	129.5 (5)
H9B—C9—H9C	109.5	C46—C47—C44	118.0 (4)
C7—C10—H10A	109.5	C46—C47—C48	112.4 (5)
C7—C10—H10B	109.5	C46—C47—C48A	112.4 (5)
C7—C10—H10C	109.5	C47—C48—H48	108.7
H10A—C10—H10B	109.5	C49—C48—C47	111.3 (4)
H10A—C10—H10C	109.5	C49—C48—H48	108.7
H10B—C10—H10C	109.5	C49—C48—C50	112.2 (4)
C3—C11—C12	110.5 (3)	C50—C48—C47	107.1 (5)
C3—C11—C14	111.9 (3)	C50—C48—H48	108.7
C13—C11—C3	110.2 (3)	C48—C49—H49A	109.2
C13—C11—C12	107.6 (3)	C48—C49—H49B	109.2
C13—C11—C14	108.7 (3)	C48—C49—C50ⁱⁱ	111.9 (4)
C14—C11—C12	107.8 (3)	H49A—C49—H49B	107.9
C11—C12—H12A	109.5	C50ⁱⁱ—C49—H49A	109.2
C11—C12—H12B	109.5	C50ⁱⁱ—C49—H49B	109.2
C11—C12—H12C	109.5	O5—C50—C48	102.5 (8)
H12A—C12—H12B	109.5	O5—C50—C51	101.5 (9)
H12A—C12—H12C	109.5	C51—C50—C48	115.9 (4)
H12B—C12—H12C	109.5	C50—O5—H5	109.5
C11—C13—H13A	109.5	O5A—C48A—C47	115.8 (8)
C11—C13—H13B	109.5	O5A—C48A—C49A	120.3 (9)
C11—C13—H13C	109.5	O5A—C48A—C50A	86.9 (9)
H13A—C13—H13B	109.5	C49A—C48A—C47	111.3 (4)
H13A—C13—H13C	109.5	C49A—C48A—C50A	112.2 (4)
H13B—C13—H13C	109.5	C50A—C48A—C47	107.1 (5)
C11—C14—H14A	109.5	C48A—O5A—H5A	109.5
C11—C14—H14B	109.5	C48A—C49A—H49C	109.2
C11—C14—H14C	109.5	C48A—C49A—H49D	109.2
H14A—C14—H14B	109.5	H49C—C49A—H49D	107.9
H14A—C14—H14C	109.5	C50Aⁱⁱ—C49A—H49C	109.2
H14B—C14—H14C	109.5	C50Aⁱⁱ—C49A—H49D	109.2
O4—C15—C16	117.0 (3)	C48A—C50A—H50A	107.2
O4—C15—C20	123.2 (3)	C49Aⁱⁱ—C50A—H50A	107.2
C20—C15—C16	119.8 (3)	C51—C50A—C48A	115.9 (4)
O3—C16—C15	115.8 (3)	C51—C50A—C49Aⁱⁱ	109.5 (4)
O3—C16—C17	123.7 (3)	C51—C50A—H50A	107.2
C17—C16—C15	120.4 (3)	C53—C51—C50	117.7 (3)
C16—C17—C21	120.6 (3)	C53—C51—C50A	117.7 (3)
C18—C17—C16	116.5 (3)	C53—C51—C52	120.0
C18—C17—C21	122.8 (3)	C52—C51—C50	122.3 (3)
C17—C18—H18	118.1	C52—C51—C50A	122.3 (3)
C17—C18—C19	123.8 (3)	C51—C53—H53	120.0
C19—C18—H18	118.1	C51—C53—C55	120.0
C18—C19—C25	120.0 (3)	C55—C53—H53	120.0
C20—C19—C18	119.3 (3)	C53—C55—H55	120.0
C20—C19—C25	120.7 (3)	N4—C55—C53	120.0
C15—C20—H20	120.0	N4—C55—H55	120.0
C19—C20—C15	120.1 (3)	C55—N4—C54	120.0
C19—C20—H20	120.0	N4—C54—H54	120.0
C17—C21—C22	109.5 (3)	C52—C54—N4	120.0
C17—C21—C24	111.7 (3)	C52—C54—H54	120.0
C22—C21—C24	107.6 (3)	C51—C52—H52	120.0
C23—C21—C17	110.5 (3)	C54—C52—C51	120.0
C23—C21—C22	109.7 (3)	C54—C52—H52	120.0
C23—C21—C24	107.8 (3)	C25—C26—H26A	109.5
C21—C22—H22A	109.5	C25—C26—H26B	109.5
C21—C22—H22B	109.5	C25—C26—H26C	109.5
C21—C22—H22C	109.5	H26A—C26—H26B	109.5
H22A—C22—H22B	109.5	H26A—C26—H26C	109.5
H22A—C22—H22C	109.5	H26B—C26—H26C	109.5
H22B—C22—H22C	109.5	C25—C27—H27A	109.5
C21—C23—H23A	109.5	C25—C27—H27B	109.5
C21—C23—H23B	109.5	C25—C27—H27C	109.5
C21—C23—H23C	109.5	H27A—C27—H27B	109.5
H23A—C23—H23B	109.5	H27A—C27—H27C	109.5
H23A—C23—H23C	109.5	H27B—C27—H27C	109.5
H23B—C23—H23C	109.5	C25—C28—H28A	109.5
C21—C24—H24A	109.5	C25—C28—H28B	109.5
C21—C24—H24B	109.5	C25—C28—H28C	109.5
C21—C24—H24C	109.5	H28A—C28—H28B	109.5
H24A—C24—H24B	109.5	H28A—C28—H28C	109.5
H24A—C24—H24C	109.5	H28B—C28—H28C	109.5
H24B—C24—H24C	109.5	C25—C0AA—H0AA	109.5
C19—C25—C26	105.0 (4)	C25—C0AA—H0AB	109.5
C19—C25—C2AA	100.8 (6)	C25—C0AA—H0AC	109.5
C27—C25—C19	115.6 (4)	H0AA—C0AA—H0AB	109.5
C27—C25—C26	104.9 (5)	H0AA—C0AA—H0AC	109.5
C27—C25—C28	115.1 (5)	H0AB—C0AA—H0AC	109.5
C28—C25—C19	110.9 (4)	C25—C1AA—H1AA	109.5
C28—C25—C26	103.9 (5)	C25—C1AA—H1AB	109.5
C0AA—C25—C19	110.7 (5)	C25—C1AA—H1AC	109.5
C0AA—C25—C2AA	105.5 (6)	H1AA—C1AA—H1AB	109.5
C1AA—C25—C19	115.1 (5)	H1AA—C1AA—H1AC	109.5
C1AA—C25—C0AA	116.8 (6)	H1AB—C1AA—H1AC	109.5
C1AA—C25—C2AA	106.0 (6)	C25—C2AA—H2AA	109.5
N1—C29—H29	118.9	C25—C2AA—H2AB	109.5
N1—C29—C32	122.1 (3)	C25—C2AA—H2AC	109.5
C32—C29—H29	118.9	H2AA—C2AA—H2AB	109.5
N1—C30—H30	118.6	H2AA—C2AA—H2AC	109.5
N1—C30—C31	122.9 (3)	H2AB—C2AA—H2AC	109.5
C31—C30—H30	118.6	C01L—O7—H7	109.5
C30—C31—H31	120.0	O7—C01L—H01A	110.0
C30—C31—C33	120.0 (3)	O7—C01L—H01B	110.0
C33—C31—H31	120.0	O7—C01L—C01U	108.6 (7)
C29—C32—H32	119.8	H01A—C01L—H01B	108.4
C29—C32—C33	120.3 (3)	C01U—C01L—H01A	110.0
C33—C32—H32	119.8	C01U—C01L—H01B	110.0
C31—C33—C32	117.0 (3)	C01L—C01U—H01C	109.5
C31—C33—C34	122.1 (3)	C01L—C01U—H01D	109.5
C31—C33—C34A	122.1 (3)	C01L—C01U—H01E	109.5
C32—C33—C34	120.8 (3)	H01C—C01U—H01D	109.5
C32—C33—C34A	120.8 (3)	H01C—C01U—H01E	109.5
C33—C34—H34	109.5	H01D—C01U—H01E	109.5

Symmetry codes: (i) −x+1, −y+2, −z+1; (ii) −x+2, −y+1, −z+2.

Crystal data top

[Co(C₁₄H₂₀O₂)₂(C₂₆H₂₄N₄O)]·C₂H₆O·5H₂O	Z = 2
M_r = 1044.17	F(000) = 1118
Triclinic, P1	D_x = 1.240 Mg m⁻³
a = 10.066 (2) Å	Mo Kα radiation, λ = 0.71073 Å
b = 16.124 (3) Å	Cell parameters from 15234 reflections
c = 18.205 (4) Å	θ = 1.2–32.3°
α = 75.36 (3)°	µ = 0.37 mm⁻¹
β = 83.11 (3)°	T = 275 K
γ = 78.68 (3)°	Plate, clear blue
V = 2795.5 (11) Å³	0.1 × 0.04 × 0.02 mm

Data collection top

ADSC Quantum 210r diffractometer	17440 independent reflections
Radiation source: MX1 Beamline Australian Synchrotron	11405 reflections with I > 2σ(I)
Silicon Double Crystal monochromator	R_int = 0.073
Phi Scan scans	θ_max = 32.3°, θ_min = 1.2°
Absorption correction: multi-scan SADABS-2012/1 (Bruker,2012)	h = −14→14
T_min = 0.963, T_max = 0.993	k = −23→24
110832 measured reflections	l = −26→26

Refinement top

Refinement on F²	Hydrogen site location: inferred from neighbouring sites
Least-squares matrix: full	H atoms treated by a mixture of independent and constrained refinement
R[F² > 2σ(F²)] = 0.087	w = 1/[σ²(F_o²) + (0.1329P)² + 3.0137P] where P = (F_o² + 2F_c²)/3
wR(F²) = 0.269	(Δ/σ)_max = 0.001
S = 1.05	Δρ_max = 1.58 e Å⁻³
17440 reflections	Δρ_min = −0.82 e Å⁻³
673 parameters	Extinction correction: SHELXL2018 (Sheldrick, 2015b), Fc^*=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4
80 restraints	Extinction coefficient: 0.065 (4)

Special details top

Refinement. Crystals were small and weakly scattering, hence data collection was carried out at the Australian Synchrotron. Some of the crystals were disordered, the crystals showed minor disorder, however the Rint value was still relatively high. During the refinement it was found the structure was disordered: the alcohol group of the tpch ligand is disordered over four positions on the cyclohexane ring and so refinement was carried out with these atoms restrained to ideal geometry. One of the tert-butyl groups also displays disorder and so refinement was carried out with these groups disordered over two components, both being restrained to ideal geometry. The maximum residual electron density peaks, 1.65 eA-3, were close one of the pydidyl groups of the tpch ligand indicating that this group was somewhat disordered. Attempts to model this disorder were not successful. The disorder required a number of distance and angle constraints and restraints to ensure the disordered components were maintained at a chemical reasonable geometry. The displacement parameters of each of the atoms of each component were constrained to be equal. The increase in data collection temperature, from 100K to 275K, has resulted in increased thermal motion of several of the atoms, requiring an increase in the number of distance and angle restraints to maintain chemically reasonable geometry. The crystal showed a solvent void containing disordered/diffuse solvent consistent with 5 molecules of water per formula unit (containing one cobalt atom). There were six reflections OMITted due to anomalous background. The high final R and wR values are a consequence of the disorder of the crystals.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq	Occ. (<1)
Co1	0.38430 (4)	0.57620 (2)	0.77484 (2)	0.03447 (14)
O1	0.2376 (2)	0.57599 (14)	0.72176 (14)	0.0451 (5)
O2	0.2654 (2)	0.64775 (15)	0.82888 (13)	0.0442 (5)
O3	0.4902 (2)	0.49778 (13)	0.72006 (12)	0.0407 (5)
O4	0.3493 (3)	0.47383 (15)	0.84897 (14)	0.0486 (5)
N1	0.4260 (2)	0.67736 (15)	0.69664 (14)	0.0346 (5)
N2	0.9798 (3)	1.1221 (2)	0.5260 (2)	0.0617 (9)
N3	0.5420 (3)	0.57488 (17)	0.82894 (15)	0.0413 (6)
C1	0.1492 (3)	0.67370 (19)	0.79565 (18)	0.0410 (6)
C2	0.1332 (3)	0.63593 (19)	0.73674 (18)	0.0398 (6)
C3	0.0163 (4)	0.6613 (2)	0.6976 (2)	0.0461 (7)
C4	−0.0826 (4)	0.7245 (2)	0.7206 (2)	0.0509 (8)
H4	−0.161446	0.742740	0.694812	0.061*
C5	−0.0714 (4)	0.7622 (2)	0.7796 (2)	0.0515 (8)
C6	0.0475 (4)	0.7362 (2)	0.8164 (2)	0.0459 (7)
H6	0.058967	0.761000	0.855616	0.055*
C7	−0.1853 (4)	0.8309 (3)	0.8019 (3)	0.0646 (11)
C8	−0.1593 (8)	0.8574 (5)	0.8720 (4)	0.115 (3)
H8A	−0.171855	0.811437	0.916189	0.172*
H8B	−0.221737	0.909288	0.876919	0.172*
H8C	−0.067900	0.868132	0.867610	0.172*
C9	−0.3143 (6)	0.7897 (5)	0.8285 (5)	0.111 (2)
H9A	−0.349424	0.779051	0.785634	0.166*
H9B	−0.381632	0.828653	0.851203	0.166*
H9C	−0.292018	0.735670	0.865328	0.166*
C10	−0.2108 (11)	0.9055 (5)	0.7381 (4)	0.162 (4)
H10A	−0.126242	0.923102	0.715962	0.243*
H10B	−0.268589	0.952697	0.755536	0.243*
H10C	−0.254484	0.890199	0.700543	0.243*
C11	0.0026 (4)	0.6229 (3)	0.6318 (2)	0.0558 (9)
C12	0.0162 (5)	0.5234 (3)	0.6578 (3)	0.0668 (11)
H12A	0.019968	0.499429	0.614219	0.100*
H12B	−0.060747	0.508622	0.691748	0.100*
H12C	0.097903	0.499877	0.683644	0.100*
C13	0.1152 (5)	0.6427 (3)	0.5699 (2)	0.0641 (10)
H13A	0.111018	0.704545	0.553392	0.096*
H13B	0.103959	0.619892	0.527634	0.096*
H13C	0.201687	0.616199	0.589700	0.096*
C14	−0.1337 (5)	0.6588 (4)	0.5977 (3)	0.0769 (13)
H14A	−0.144623	0.721096	0.581719	0.115*
H14B	−0.205515	0.642789	0.635225	0.115*
H14C	−0.136953	0.635277	0.554635	0.115*
C15	0.4085 (3)	0.40470 (19)	0.82710 (19)	0.0427 (7)
C16	0.4849 (3)	0.41768 (18)	0.75460 (18)	0.0394 (6)
C17	0.5485 (4)	0.3455 (2)	0.7260 (2)	0.0449 (7)
C18	0.5378 (4)	0.2651 (2)	0.7710 (2)	0.0550 (9)
H18	0.579982	0.216690	0.752842	0.066*
C19	0.4670 (5)	0.2509 (2)	0.8430 (2)	0.0613 (10)
C20	0.4025 (4)	0.3208 (2)	0.8703 (2)	0.0570 (9)
H20	0.354543	0.312358	0.917724	0.068*
C21	0.6254 (4)	0.3591 (2)	0.6477 (2)	0.0534 (8)
C22	0.7434 (5)	0.4067 (3)	0.6467 (3)	0.0759 (13)
H22A	0.708085	0.465337	0.650641	0.114*
H22B	0.799110	0.407434	0.600005	0.114*
H22C	0.796887	0.377131	0.688963	0.114*
C23	0.5311 (6)	0.4106 (3)	0.5882 (3)	0.0777 (14)
H23A	0.453954	0.382598	0.591767	0.117*
H23B	0.577882	0.413882	0.538615	0.117*
H23C	0.501187	0.468217	0.595976	0.117*
C24	0.6851 (6)	0.2724 (3)	0.6273 (3)	0.0813 (15)
H24A	0.739628	0.236037	0.666952	0.122*
H24B	0.740362	0.282654	0.580220	0.122*
H24C	0.612676	0.243971	0.621862	0.122*
C25	0.4620 (6)	0.1582 (3)	0.8908 (3)	0.0877 (17)
C29	0.4490 (3)	0.67498 (18)	0.62404 (18)	0.0403 (6)
H29	0.447908	0.623200	0.610567	0.048*
C30	0.4260 (4)	0.7527 (2)	0.71424 (19)	0.0468 (7)
H30	0.408877	0.755832	0.764907	0.056*
C31	0.4504 (4)	0.8261 (2)	0.6604 (2)	0.0525 (9)
H31	0.450906	0.877160	0.675175	0.063*
C32	0.4744 (3)	0.74672 (19)	0.56736 (18)	0.0411 (6)
H32	0.492021	0.742030	0.517109	0.049*
C33	0.4739 (3)	0.82449 (18)	0.58492 (18)	0.0393 (6)
C34	0.4956 (3)	0.90524 (18)	0.52424 (18)	0.0409 (6)	0.694 (3)
H34	0.517510	0.889526	0.475037	0.049*	0.694 (3)
C36	0.6106 (3)	0.94376 (19)	0.5406 (2)	0.0450 (7)	0.5
H36A	0.692876	0.900462	0.543341	0.054*	0.5
H36B	0.590260	0.957910	0.589912	0.054*	0.5
C37	0.6364 (3)	1.02593 (19)	0.48051 (18)	0.0417 (7)	0.194 (3)
O6	0.6543 (15)	1.0000 (8)	0.4087 (4)	0.060 (4)	0.194 (3)
H6A	0.687845	0.948298	0.415771	0.090*	0.194 (3)
C34A	0.4956 (3)	0.90524 (18)	0.52424 (18)	0.0409 (6)	0.306 (3)
O6A	0.5310 (7)	0.8808 (4)	0.4495 (4)	0.0358 (14)	0.306 (3)
H6AA	0.610659	0.856767	0.447265	0.054*	0.306 (3)
C36A	0.6106 (3)	0.94376 (19)	0.5406 (2)	0.0450 (7)	0.5
H36C	0.692876	0.900462	0.543341	0.054*	0.5
H36D	0.590260	0.957910	0.589912	0.054*	0.5
C37A	0.6364 (3)	1.02593 (19)	0.48051 (18)	0.0417 (7)	0.806 (3)
H37A	0.657463	1.010693	0.431084	0.050*	0.806 (3)
C38	0.7549 (3)	1.06079 (19)	0.4971 (2)	0.0447 (7)
C39	0.7698 (4)	1.0700 (2)	0.5689 (2)	0.0505 (8)
H39	0.704193	1.056835	0.608535	0.061*
C40	0.8829 (4)	1.0989 (2)	0.5808 (3)	0.0599 (10)
H40	0.893228	1.102750	0.629841	0.072*
C41	0.9621 (4)	1.1142 (3)	0.4584 (3)	0.0622 (10)
H41	1.027452	1.129662	0.419261	0.075*
C42	0.8539 (4)	1.0847 (2)	0.4413 (2)	0.0555 (9)
H42	0.847381	1.080755	0.391754	0.067*
C43	0.5323 (4)	0.5741 (2)	0.9020 (2)	0.0526 (8)
H43	0.446704	0.583820	0.927141	0.11 (2)*
C44	0.6458 (5)	0.5594 (3)	0.9419 (3)	0.0658 (11)
H44	0.636233	0.557840	0.993678	0.058 (12)*
C45	0.6646 (4)	0.5656 (3)	0.7935 (2)	0.0539 (8)
H45	0.671839	0.567990	0.741653	0.052 (11)*
C46	0.7805 (4)	0.5528 (3)	0.8291 (3)	0.0662 (11)
H46	0.864390	0.547969	0.801407	0.079*
C47	0.7742 (5)	0.5469 (3)	0.9051 (3)	0.0707 (13)
C48	0.9063 (6)	0.5261 (4)	0.9418 (4)	0.105 (2)	0.814 (3)
H48	0.973276	0.541602	0.899284	0.126*	0.814 (3)
C49	0.9132 (4)	0.5850 (2)	0.9915 (2)	0.0527 (8)	0.5
H49A	0.840143	0.579806	1.031390	0.063*	0.5
H49B	0.899564	0.644636	0.961593	0.063*	0.5
C50	0.9507 (5)	0.4348 (3)	0.9719 (3)	0.0747 (12)	0.314 (3)
O5	0.8313 (8)	0.4194 (11)	1.0230 (6)	0.110 (5)	0.314 (3)
H5	0.817140	0.453213	1.051108	0.165*	0.314 (3)
C48A	0.9063 (6)	0.5261 (4)	0.9418 (4)	0.105 (2)	0.186 (3)
O5A	1.0309 (14)	0.5351 (10)	0.8939 (8)	0.113 (7)	0.186 (3)
H5A	1.094168	0.500239	0.914531	0.170*	0.186 (3)
C49A	0.9132 (4)	0.5850 (2)	0.9915 (2)	0.0527 (8)	0.5
H49C	0.840143	0.579806	1.031390	0.063*	0.5
H49D	0.899564	0.644636	0.961593	0.063*	0.5
C50A	0.9507 (5)	0.4348 (3)	0.9719 (3)	0.0747 (12)	0.686 (3)
H50A	0.883964	0.418224	1.014308	0.090*	0.686 (3)
C51	0.9517 (4)	0.3758 (2)	0.9235 (2)	0.0663 (11)
C53	0.8535 (4)	0.3226 (3)	0.9432 (3)	0.158 (3)
H53	0.793340	0.325565	0.985752	0.189*
C55	0.8453 (5)	0.2651 (3)	0.8991 (4)	0.229 (6)
H55	0.779612	0.229521	0.912268	0.275*
N4	0.9352 (7)	0.2607 (3)	0.8355 (4)	0.187 (4)
C54	1.0334 (5)	0.3139 (4)	0.8159 (3)	0.161 (4)
H54	1.093590	0.310960	0.773270	0.193*
C52	1.0416 (4)	0.3714 (3)	0.8599 (2)	0.111 (2)
H52	1.107320	0.407005	0.846752	0.133*
C26	0.5198 (15)	0.1507 (6)	0.9691 (6)	0.116 (5)	0.5
H26A	0.609612	0.164791	0.960200	0.174*	0.5
H26B	0.523384	0.092297	0.999458	0.174*	0.5
H26C	0.461873	0.190372	0.995449	0.174*	0.5
C27	0.5445 (16)	0.0894 (7)	0.8548 (8)	0.117 (6)	0.5
H27A	0.525657	0.101788	0.802284	0.175*	0.5
H27B	0.521550	0.033819	0.880797	0.175*	0.5
H27C	0.639256	0.088416	0.858095	0.175*	0.5
C28	0.3146 (9)	0.1463 (8)	0.9090 (9)	0.099 (4)	0.5
H28A	0.267507	0.188080	0.936716	0.148*	0.5
H28B	0.310717	0.088605	0.939243	0.148*	0.5
H28C	0.272408	0.154858	0.862439	0.148*	0.5
C26A	0.6019 (16)	0.1061 (9)	0.8952 (10)	0.118 (6)	0.5
H26D	0.650393	0.117599	0.846034	0.177*	0.5
H26E	0.596675	0.045250	0.911292	0.177*	0.5
H26F	0.648812	0.121810	0.931235	0.177*	0.5
C27A	0.367 (2)	0.1509 (8)	0.9528 (10)	0.119 (5)	0.5
H27D	0.395905	0.172436	0.991737	0.178*	0.5
H27E	0.358247	0.090913	0.972376	0.178*	0.5
H27F	0.280707	0.184313	0.937260	0.178*	0.5
C28A	0.397 (3)	0.1159 (10)	0.8296 (12)	0.168 (9)	0.5
H28D	0.314121	0.153167	0.812297	0.251*	0.5
H28E	0.377671	0.059135	0.855139	0.251*	0.5
H28F	0.461037	0.111400	0.786851	0.251*	0.5
O7	1.1924 (5)	1.1587 (4)	0.5866 (4)	0.1249 (19)
H7	1.140159	1.153823	0.557283	0.187*
C56	1.1364 (10)	1.2347 (7)	0.6180 (6)	0.151 (3)
H56A	1.077959	1.218125	0.663714	0.182*
H56B	1.083085	1.279004	0.581224	0.182*
C57	1.2517 (12)	1.2687 (12)	0.6361 (10)	0.269 (10)
H57A	1.322311	1.267999	0.595711	0.403*
H57B	1.286131	1.232921	0.682845	0.403*
H57C	1.221486	1.327331	0.641453	0.403*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Co1	0.0359 (2)	0.02480 (19)	0.0373 (2)	−0.00252 (13)	−0.00335 (14)	0.00074 (13)
O1	0.0483 (12)	0.0378 (11)	0.0495 (13)	−0.0074 (9)	−0.0025 (10)	−0.0114 (9)
O2	0.0467 (12)	0.0411 (11)	0.0424 (11)	−0.0019 (9)	−0.0067 (9)	−0.0081 (9)
O3	0.0475 (12)	0.0291 (9)	0.0400 (11)	−0.0037 (8)	0.0010 (9)	−0.0026 (8)
O4	0.0517 (13)	0.0381 (11)	0.0504 (13)	−0.0073 (10)	0.0094 (10)	−0.0070 (10)
N1	0.0384 (12)	0.0266 (10)	0.0350 (11)	−0.0060 (9)	−0.0070 (9)	0.0019 (8)
N2	0.0536 (18)	0.0453 (16)	0.088 (3)	−0.0088 (14)	−0.0097 (17)	−0.0156 (16)
N3	0.0402 (13)	0.0357 (12)	0.0411 (13)	−0.0007 (10)	−0.0068 (10)	0.0006 (10)
C1	0.0442 (16)	0.0335 (13)	0.0411 (15)	−0.0058 (12)	−0.0019 (12)	−0.0021 (11)
C2	0.0424 (15)	0.0332 (13)	0.0420 (15)	−0.0092 (11)	0.0009 (12)	−0.0055 (11)
C3	0.0460 (17)	0.0424 (16)	0.0500 (18)	−0.0130 (13)	−0.0018 (14)	−0.0080 (13)
C4	0.0421 (17)	0.0504 (18)	0.059 (2)	−0.0059 (14)	−0.0082 (15)	−0.0099 (16)
C5	0.0436 (17)	0.0421 (16)	0.066 (2)	−0.0040 (13)	−0.0045 (16)	−0.0109 (15)
C6	0.0484 (18)	0.0368 (15)	0.0494 (17)	−0.0053 (13)	−0.0030 (14)	−0.0064 (13)
C7	0.054 (2)	0.058 (2)	0.078 (3)	0.0120 (17)	−0.012 (2)	−0.023 (2)
C8	0.130 (6)	0.105 (5)	0.094 (4)	0.051 (4)	−0.013 (4)	−0.048 (4)
C9	0.063 (3)	0.120 (5)	0.149 (6)	0.008 (3)	0.005 (4)	−0.054 (5)
C10	0.235 (9)	0.089 (4)	0.095 (4)	0.084 (5)	0.023 (5)	0.000 (4)
C11	0.056 (2)	0.060 (2)	0.055 (2)	−0.0173 (17)	−0.0041 (16)	−0.0138 (17)
C12	0.081 (3)	0.062 (2)	0.069 (3)	−0.030 (2)	−0.005 (2)	−0.024 (2)
C13	0.066 (2)	0.075 (3)	0.050 (2)	−0.015 (2)	0.0005 (18)	−0.0118 (19)
C14	0.064 (3)	0.099 (4)	0.077 (3)	−0.012 (2)	−0.022 (2)	−0.031 (3)
C15	0.0407 (15)	0.0326 (13)	0.0475 (16)	−0.0029 (11)	−0.0004 (13)	0.0000 (12)
C16	0.0407 (15)	0.0283 (12)	0.0436 (15)	−0.0029 (11)	−0.0017 (12)	−0.0016 (11)
C17	0.0493 (17)	0.0334 (14)	0.0483 (17)	−0.0036 (12)	−0.0015 (14)	−0.0063 (12)
C18	0.065 (2)	0.0305 (14)	0.062 (2)	−0.0038 (14)	0.0045 (17)	−0.0047 (14)
C19	0.075 (3)	0.0298 (14)	0.065 (2)	−0.0043 (15)	0.0103 (19)	0.0049 (14)
C20	0.065 (2)	0.0399 (16)	0.055 (2)	−0.0126 (15)	0.0142 (17)	0.0027 (15)
C21	0.070 (2)	0.0399 (16)	0.0489 (18)	−0.0100 (15)	0.0050 (16)	−0.0126 (14)
C22	0.070 (3)	0.080 (3)	0.084 (3)	−0.029 (2)	0.029 (2)	−0.035 (3)
C23	0.114 (4)	0.068 (3)	0.048 (2)	−0.010 (3)	−0.009 (2)	−0.012 (2)
C24	0.109 (4)	0.050 (2)	0.078 (3)	−0.006 (2)	0.025 (3)	−0.022 (2)
C25	0.111 (4)	0.0349 (18)	0.094 (4)	−0.013 (2)	0.025 (3)	0.012 (2)
C29	0.0504 (17)	0.0268 (12)	0.0418 (15)	−0.0083 (11)	−0.0039 (13)	−0.0030 (11)
C30	0.068 (2)	0.0319 (14)	0.0409 (16)	−0.0131 (14)	−0.0058 (14)	−0.0046 (12)
C31	0.083 (3)	0.0294 (14)	0.0451 (17)	−0.0183 (15)	−0.0020 (17)	−0.0043 (12)
C32	0.0503 (17)	0.0303 (13)	0.0392 (15)	−0.0076 (12)	−0.0056 (12)	−0.0006 (11)
C33	0.0437 (15)	0.0270 (12)	0.0429 (15)	−0.0051 (11)	−0.0085 (12)	0.0013 (11)
C34	0.0462 (16)	0.0268 (12)	0.0433 (15)	−0.0053 (11)	−0.0039 (12)	0.0031 (11)
C36	0.0453 (16)	0.0291 (13)	0.0536 (18)	−0.0059 (11)	−0.0070 (14)	0.0045 (12)
C37	0.0444 (16)	0.0293 (13)	0.0452 (16)	−0.0063 (11)	−0.0039 (13)	0.0030 (11)
O6	0.057 (8)	0.046 (7)	0.064 (8)	−0.007 (6)	−0.004 (6)	0.008 (6)
C34A	0.0462 (16)	0.0268 (12)	0.0433 (15)	−0.0053 (11)	−0.0039 (12)	0.0031 (11)
O6A	0.037 (3)	0.029 (3)	0.039 (3)	−0.004 (2)	−0.006 (3)	−0.004 (2)
C36A	0.0453 (16)	0.0291 (13)	0.0536 (18)	−0.0059 (11)	−0.0070 (14)	0.0045 (12)
C37A	0.0444 (16)	0.0293 (13)	0.0452 (16)	−0.0063 (11)	−0.0039 (13)	0.0030 (11)
C38	0.0447 (16)	0.0287 (13)	0.0549 (18)	−0.0026 (11)	−0.0068 (14)	−0.0008 (12)
C39	0.056 (2)	0.0359 (15)	0.0549 (19)	−0.0020 (14)	−0.0091 (16)	−0.0045 (14)
C40	0.060 (2)	0.0405 (17)	0.080 (3)	−0.0010 (15)	−0.016 (2)	−0.0159 (17)
C41	0.051 (2)	0.052 (2)	0.079 (3)	−0.0129 (16)	0.0044 (19)	−0.0067 (19)
C42	0.057 (2)	0.0452 (18)	0.060 (2)	−0.0131 (15)	0.0007 (17)	−0.0044 (16)
C43	0.059 (2)	0.0485 (18)	0.0447 (17)	−0.0029 (15)	−0.0048 (15)	−0.0043 (14)
C44	0.080 (3)	0.059 (2)	0.055 (2)	0.004 (2)	−0.023 (2)	−0.0107 (18)
C45	0.0425 (18)	0.060 (2)	0.053 (2)	−0.0016 (15)	−0.0059 (15)	−0.0078 (16)
C46	0.0413 (19)	0.077 (3)	0.080 (3)	0.0063 (18)	−0.0132 (18)	−0.026 (2)
C47	0.063 (2)	0.065 (2)	0.088 (3)	0.0204 (19)	−0.039 (2)	−0.033 (2)
C48	0.093 (4)	0.089 (4)	0.147 (6)	0.038 (3)	−0.078 (4)	−0.064 (4)
C49	0.057 (2)	0.0473 (18)	0.0472 (18)	0.0041 (15)	−0.0131 (15)	−0.0044 (14)
C50	0.0749 (15)	0.0737 (15)	0.0748 (15)	−0.0100 (9)	−0.0100 (9)	−0.0166 (9)
O5	0.063 (6)	0.171 (14)	0.053 (6)	−0.010 (8)	−0.007 (5)	0.046 (7)
C48A	0.093 (4)	0.089 (4)	0.147 (6)	0.038 (3)	−0.078 (4)	−0.064 (4)
O5A	0.068 (9)	0.140 (12)	0.110 (11)	−0.054 (9)	0.005 (8)	0.031 (9)
C49A	0.057 (2)	0.0473 (18)	0.0472 (18)	0.0041 (15)	−0.0131 (15)	−0.0044 (14)
C50A	0.0749 (15)	0.0737 (15)	0.0748 (15)	−0.0100 (9)	−0.0100 (9)	−0.0166 (9)
C51	0.059 (2)	0.055 (2)	0.083 (3)	−0.0034 (18)	−0.028 (2)	−0.007 (2)
C53	0.154 (5)	0.139 (5)	0.190 (5)	−0.044 (4)	0.003 (4)	−0.051 (4)
C55	0.232 (8)	0.233 (8)	0.240 (8)	−0.064 (5)	−0.018 (5)	−0.072 (5)
N4	0.206 (6)	0.174 (5)	0.206 (5)	−0.042 (4)	−0.025 (4)	−0.076 (4)
C54	0.160 (5)	0.168 (5)	0.147 (5)	0.002 (4)	−0.018 (4)	−0.044 (4)
C52	0.087 (4)	0.148 (6)	0.099 (4)	0.029 (4)	−0.035 (4)	−0.056 (4)
C26	0.170 (14)	0.057 (6)	0.100 (9)	−0.022 (7)	−0.051 (9)	0.042 (6)
C27	0.164 (14)	0.039 (5)	0.118 (11)	0.000 (7)	0.024 (10)	0.007 (6)
C28	0.109 (7)	0.066 (6)	0.118 (8)	−0.045 (5)	0.001 (6)	0.003 (6)
C26A	0.120 (11)	0.057 (7)	0.131 (13)	0.014 (7)	0.000 (9)	0.034 (8)
C27A	0.152 (12)	0.057 (6)	0.117 (10)	−0.028 (7)	0.037 (9)	0.020 (7)
C28A	0.26 (3)	0.075 (9)	0.168 (17)	−0.090 (13)	−0.039 (17)	0.028 (10)
O7	0.077 (3)	0.147 (4)	0.180 (5)	0.000 (3)	−0.023 (3)	−0.100 (4)
C56	0.189 (10)	0.156 (8)	0.128 (7)	−0.051 (7)	−0.036 (7)	−0.041 (6)
C57	0.177 (12)	0.37 (2)	0.36 (2)	−0.135 (14)	0.025 (13)	−0.23 (2)

Geometric parameters (Å, º) top

Co1—O1	1.860 (2)	C34—C36	1.508 (5)
Co1—O2	1.865 (2)	C34—C37ⁱ	1.550 (4)
Co1—O3	1.893 (2)	C36—H36A	0.9700
Co1—O4	1.912 (2)	C36—H36B	0.9700
Co1—N1	1.953 (2)	C36—C37	1.534 (4)
Co1—N3	1.960 (3)	C37—O6	1.4504 (11)
O1—C2	1.333 (4)	C37—C38	1.505 (5)
O2—C1	1.326 (4)	O6—H6A	0.8200
O3—C16	1.294 (3)	C34A—O6A	1.495 (7)
O4—C15	1.289 (4)	C34A—C36A	1.508 (5)
N1—C29	1.323 (4)	O6A—H6AA	0.8200
N1—C30	1.333 (4)	C36A—H36C	0.9700
N2—C40	1.344 (6)	C36A—H36D	0.9700
N2—C41	1.306 (6)	C36A—C37A	1.534 (4)
N3—C43	1.319 (5)	C37A—H37A	0.9800
N3—C45	1.322 (5)	C37A—C38	1.505 (5)
C1—C2	1.399 (5)	C38—C39	1.381 (5)
C1—C6	1.379 (5)	C38—C42	1.372 (5)
C2—C3	1.387 (5)	C39—H39	0.9300
C3—C4	1.387 (5)	C39—C40	1.370 (6)
C3—C11	1.512 (5)	C40—H40	0.9300
C4—H4	0.9300	C41—H41	0.9300
C4—C5	1.386 (5)	C41—C42	1.368 (6)
C5—C6	1.382 (5)	C42—H42	0.9300
C5—C7	1.524 (5)	C43—H43	0.9300
C6—H6	0.9300	C43—C44	1.377 (6)
C7—C8	1.510 (8)	C44—H44	0.9300
C7—C9	1.546 (8)	C44—C47	1.386 (7)
C7—C10	1.451 (8)	C45—H45	0.9300
C8—H8A	0.9600	C45—C46	1.358 (5)
C8—H8B	0.9600	C46—H46	0.9300
C8—H8C	0.9600	C46—C47	1.357 (7)
C9—H9A	0.9600	C47—C48	1.501 (6)
C9—H9B	0.9600	C47—C48A	1.501 (6)
C9—H9C	0.9600	C48—H48	0.9800
C10—H10A	0.9600	C48—C49	1.483 (6)
C10—H10B	0.9600	C48—C50	1.435 (8)
C10—H10C	0.9600	C49—H49A	0.9700
C11—C12	1.537 (6)	C49—H49B	0.9700
C11—C13	1.520 (6)	C49—C50ⁱⁱ	1.537 (6)
C11—C14	1.521 (6)	C50—O5	1.4507 (11)
C12—H12A	0.9600	C50—C51	1.448 (6)
C12—H12B	0.9600	O5—H5	0.8200
C12—H12C	0.9600	C48A—O5A	1.4500 (11)
C13—H13A	0.9600	C48A—C49A	1.483 (6)
C13—H13B	0.9600	C48A—C50A	1.435 (8)
C13—H13C	0.9600	O5A—H5A	0.8200
C14—H14A	0.9600	C49A—H49C	0.9700
C14—H14B	0.9600	C49A—H49D	0.9700
C14—H14C	0.9600	C49A—C50Aⁱⁱ	1.537 (6)
C15—C16	1.434 (4)	C50A—H50A	0.9800
C15—C20	1.391 (4)	C50A—C51	1.448 (6)
C16—C17	1.404 (4)	C51—C53	1.3900
C17—C18	1.364 (5)	C51—C52	1.3900
C17—C21	1.524 (5)	C53—H53	0.9300
C18—H18	0.9300	C53—C55	1.3900
C18—C19	1.403 (5)	C55—H55	0.9300
C19—C20	1.361 (5)	C55—N4	1.3900
C19—C25	1.535 (5)	N4—C54	1.3900
C20—H20	0.9300	C54—H54	0.9300
C21—C22	1.532 (6)	C54—C52	1.3900
C21—C23	1.499 (6)	C52—H52	0.9300
C21—C24	1.527 (5)	C26—H26A	0.9600
C22—H22A	0.9600	C26—H26B	0.9600
C22—H22B	0.9600	C26—H26C	0.9600
C22—H22C	0.9600	C27—H27A	0.9600
C23—H23A	0.9600	C27—H27B	0.9600
C23—H23B	0.9600	C27—H27C	0.9600
C23—H23C	0.9600	C28—H28A	0.9600
C24—H24A	0.9600	C28—H28B	0.9600
C24—H24B	0.9600	C28—H28C	0.9600
C24—H24C	0.9600	C26A—H26D	0.9600
C25—C26	1.571 (7)	C26A—H26E	0.9600
C25—C27	1.492 (6)	C26A—H26F	0.9600
C25—C28	1.519 (7)	C27A—H27D	0.9600
C25—C26A	1.492 (15)	C27A—H27E	0.9600
C25—C27A	1.386 (14)	C27A—H27F	0.9600
C25—C28A	1.70 (2)	C28A—H28D	0.9600
C29—H29	0.9300	C28A—H28E	0.9600
C29—C32	1.385 (4)	C28A—H28F	0.9600
C30—H30	0.9300	O7—H7	0.8200
C30—C31	1.375 (4)	O7—C56	1.467 (10)
C31—H31	0.9300	C56—H56A	0.9700
C31—C33	1.371 (5)	C56—H56B	0.9700
C32—H32	0.9300	C56—C57	1.4796 (11)
C32—C33	1.369 (4)	C57—H57A	0.9600
C33—C34	1.513 (4)	C57—H57B	0.9600
C33—C34A	1.513 (4)	C57—H57C	0.9600
C34—H34	0.9800

O1—Co1—O2	87.35 (10)	C33—C34—C37ⁱ	109.8 (3)
O1—Co1—O3	88.02 (10)	C36—C34—C33	111.4 (3)
O1—Co1—O4	91.56 (11)	C36—C34—H34	108.8
O1—Co1—N1	88.70 (10)	C36—C34—C37ⁱ	109.3 (3)
O1—Co1—N3	178.52 (11)	C37ⁱ—C34—H34	108.8
O2—Co1—O3	174.26 (10)	C34—C36—H36A	108.9
O2—Co1—O4	91.60 (10)	C34—C36—H36B	108.9
O2—Co1—N1	91.02 (11)	C34—C36—C37	113.3 (3)
O2—Co1—N3	94.11 (11)	H36A—C36—H36B	107.7
O3—Co1—O4	85.13 (10)	C37—C36—H36A	108.9
O3—Co1—N1	92.27 (10)	C37—C36—H36B	108.9
O3—Co1—N3	90.54 (11)	O6—C37—C36	104.6 (6)
O4—Co1—N1	177.37 (10)	O6—C37—C38	114.1 (6)
O4—Co1—N3	88.62 (11)	C38—C37—C36	111.9 (3)
N1—Co1—N3	91.06 (11)	C37—O6—H6A	109.5
C2—O1—Co1	109.8 (2)	O6A—C34A—C33	108.6 (3)
C1—O2—Co1	108.9 (2)	O6A—C34A—C36A	108.2 (4)
C16—O3—Co1	111.6 (2)	C36A—C34A—C33	111.4 (3)
C15—O4—Co1	110.8 (2)	C34A—O6A—H6AA	109.5
C29—N1—Co1	121.5 (2)	C34A—C36A—H36C	108.9
C29—N1—C30	117.5 (3)	C34A—C36A—H36D	108.9
C30—N1—Co1	120.9 (2)	C34A—C36A—C37A	113.3 (3)
C41—N2—C40	115.7 (4)	H36C—C36A—H36D	107.7
C43—N3—Co1	122.4 (3)	C37A—C36A—H36C	108.9
C43—N3—C45	118.1 (3)	C37A—C36A—H36D	108.9
C45—N3—Co1	119.2 (2)	C34Aⁱ—C37A—H37A	108.1
O2—C1—C2	117.3 (3)	C36A—C37A—H37A	108.1
O2—C1—C6	122.5 (3)	C38—C37A—C34Aⁱ	111.7 (3)
C6—C1—C2	120.2 (3)	C38—C37A—C36A	111.9 (3)
O1—C2—C1	115.1 (3)	C38—C37A—H37A	108.1
O1—C2—C3	124.0 (3)	C39—C38—C37	121.9 (3)
C3—C2—C1	120.9 (3)	C39—C38—C37A	121.9 (3)
C2—C3—C11	120.5 (3)	C42—C38—C37	121.3 (3)
C4—C3—C2	116.6 (3)	C42—C38—C37A	121.3 (3)
C4—C3—C11	122.9 (3)	C42—C38—C39	116.8 (3)
C3—C4—H4	117.9	C38—C39—H39	120.6
C5—C4—C3	124.1 (3)	C40—C39—C38	118.9 (4)
C5—C4—H4	117.9	C40—C39—H39	120.6
C4—C5—C7	121.0 (3)	N2—C40—C39	124.2 (4)
C6—C5—C4	117.5 (3)	N2—C40—H40	117.9
C6—C5—C7	121.5 (4)	C39—C40—H40	117.9
C1—C6—C5	120.6 (3)	N2—C41—H41	117.8
C1—C6—H6	119.7	N2—C41—C42	124.4 (4)
C5—C6—H6	119.7	C42—C41—H41	117.8
C5—C7—C9	108.7 (4)	C38—C42—H42	120.0
C8—C7—C5	112.7 (4)	C41—C42—C38	120.0 (4)
C8—C7—C9	102.1 (5)	C41—C42—H42	120.0
C10—C7—C5	110.5 (4)	N3—C43—H43	119.2
C10—C7—C8	111.7 (6)	N3—C43—C44	121.6 (4)
C10—C7—C9	110.7 (6)	C44—C43—H43	119.2
C7—C8—H8A	109.5	C43—C44—H44	120.0
C7—C8—H8B	109.5	C43—C44—C47	120.1 (4)
C7—C8—H8C	109.5	C47—C44—H44	120.0
H8A—C8—H8B	109.5	N3—C45—H45	118.4
H8A—C8—H8C	109.5	N3—C45—C46	123.3 (4)
H8B—C8—H8C	109.5	C46—C45—H45	118.4
C7—C9—H9A	109.5	C45—C46—H46	120.0
C7—C9—H9B	109.5	C47—C46—C45	120.1 (4)
C7—C9—H9C	109.5	C47—C46—H46	120.0
H9A—C9—H9B	109.5	C44—C47—C48	125.9 (5)
H9A—C9—H9C	109.5	C44—C47—C48A	125.9 (5)
H9B—C9—H9C	109.5	C46—C47—C44	116.8 (4)
C7—C10—H10A	109.5	C46—C47—C48	117.3 (5)
C7—C10—H10B	109.5	C46—C47—C48A	117.3 (5)
C7—C10—H10C	109.5	C47—C48—H48	103.9
H10A—C10—H10B	109.5	C49—C48—C47	112.6 (4)
H10A—C10—H10C	109.5	C49—C48—H48	103.9
H10B—C10—H10C	109.5	C50—C48—C47	113.8 (5)
C3—C11—C12	110.7 (3)	C50—C48—H48	103.9
C3—C11—C13	109.9 (3)	C50—C48—C49	116.9 (5)
C3—C11—C14	111.8 (4)	C48—C49—H49A	109.0
C13—C11—C12	107.4 (4)	C48—C49—H49B	109.0
C13—C11—C14	108.7 (4)	C48—C49—C50ⁱⁱ	112.9 (4)
C14—C11—C12	108.2 (4)	H49A—C49—H49B	107.8
C11—C12—H12A	109.5	C50ⁱⁱ—C49—H49A	109.0
C11—C12—H12B	109.5	C50ⁱⁱ—C49—H49B	109.0
C11—C12—H12C	109.5	C48—C50—O5	97.0 (8)
H12A—C12—H12B	109.5	C48—C50—C51	118.3 (4)
H12A—C12—H12C	109.5	C51—C50—O5	101.3 (8)
H12B—C12—H12C	109.5	C50—O5—H5	109.5
C11—C13—H13A	109.5	O5A—C48A—C47	118.9 (9)
C11—C13—H13B	109.5	O5A—C48A—C49A	100.1 (5)
C11—C13—H13C	109.5	C49A—C48A—C47	112.6 (4)
H13A—C13—H13B	109.5	C50A—C48A—C47	113.8 (5)
H13A—C13—H13C	109.5	C50A—C48A—O5A	92.8 (8)
H13B—C13—H13C	109.5	C50A—C48A—C49A	116.9 (5)
C11—C14—H14A	109.5	C48A—O5A—H5A	109.5
C11—C14—H14B	109.5	C48A—C49A—H49C	109.0
C11—C14—H14C	109.5	C48A—C49A—H49D	109.0
H14A—C14—H14B	109.5	H49C—C49A—H49D	107.8
H14A—C14—H14C	109.5	C50Aⁱⁱ—C49A—H49C	109.0
H14B—C14—H14C	109.5	C50Aⁱⁱ—C49A—H49D	109.0
O4—C15—C16	116.5 (3)	C48A—C50A—H50A	104.8
O4—C15—C20	123.5 (3)	C48A—C50A—C51	118.3 (4)
C20—C15—C16	120.0 (3)	C49Aⁱⁱ—C50A—H50A	104.8
O3—C16—C15	115.8 (3)	C51—C50A—C49Aⁱⁱ	109.9 (4)
O3—C16—C17	124.5 (3)	C51—C50A—H50A	104.8
C17—C16—C15	119.7 (3)	C53—C51—C50	116.0 (3)
C16—C17—C21	119.9 (3)	C53—C51—C50A	116.0 (3)
C18—C17—C16	117.2 (3)	C53—C51—C52	120.0
C18—C17—C21	122.9 (3)	C52—C51—C50	124.0 (3)
C17—C18—H18	118.0	C52—C51—C50A	124.0 (3)
C17—C18—C19	124.0 (3)	C51—C53—H53	120.0
C19—C18—H18	118.0	C55—C53—C51	120.0
C18—C19—C25	120.8 (4)	C55—C53—H53	120.0
C20—C19—C18	119.0 (3)	C53—C55—H55	120.0
C20—C19—C25	120.2 (4)	C53—C55—N4	120.0
C15—C20—H20	120.0	N4—C55—H55	120.0
C19—C20—C15	120.0 (3)	C54—N4—C55	120.0
C19—C20—H20	120.0	N4—C54—H54	120.0
C17—C21—C22	110.0 (3)	N4—C54—C52	120.0
C17—C21—C24	111.4 (3)	C52—C54—H54	120.0
C23—C21—C17	110.0 (4)	C51—C52—H52	120.0
C23—C21—C22	110.0 (4)	C54—C52—C51	120.0
C23—C21—C24	107.8 (4)	C54—C52—H52	120.0
C24—C21—C22	107.6 (4)	C25—C26—H26A	109.5
C21—C22—H22A	109.5	C25—C26—H26B	109.5
C21—C22—H22B	109.5	C25—C26—H26C	109.5
C21—C22—H22C	109.5	H26A—C26—H26B	109.5
H22A—C22—H22B	109.5	H26A—C26—H26C	109.5
H22A—C22—H22C	109.5	H26B—C26—H26C	109.5
H22B—C22—H22C	109.5	C25—C27—H27A	109.5
C21—C23—H23A	109.5	C25—C27—H27B	109.5
C21—C23—H23B	109.5	C25—C27—H27C	109.5
C21—C23—H23C	109.5	H27A—C27—H27B	109.5
H23A—C23—H23B	109.5	H27A—C27—H27C	109.5
H23A—C23—H23C	109.5	H27B—C27—H27C	109.5
H23B—C23—H23C	109.5	C25—C28—H28A	109.5
C21—C24—H24A	109.5	C25—C28—H28B	109.5
C21—C24—H24B	109.5	C25—C28—H28C	109.5
C21—C24—H24C	109.5	H28A—C28—H28B	109.5
H24A—C24—H24B	109.5	H28A—C28—H28C	109.5
H24A—C24—H24C	109.5	H28B—C28—H28C	109.5
H24B—C24—H24C	109.5	C25—C26A—H26D	109.5
C19—C25—C26	107.1 (5)	C25—C26A—H26E	109.5
C19—C25—C28A	100.9 (6)	C25—C26A—H26F	109.5
C27—C25—C19	113.3 (6)	H26D—C26A—H26E	109.5
C27—C25—C26	108.6 (6)	H26D—C26A—H26F	109.5
C27—C25—C28	112.2 (6)	H26E—C26A—H26F	109.5
C28—C25—C19	109.1 (6)	C25—C27A—H27D	109.5
C28—C25—C26	106.2 (6)	C25—C27A—H27E	109.5
C26A—C25—C19	110.0 (6)	C25—C27A—H27F	109.5
C26A—C25—C28A	101.3 (12)	H27D—C27A—H27E	109.5
C27A—C25—C19	115.9 (6)	H27D—C27A—H27F	109.5
C27A—C25—C26A	122.0 (10)	H27E—C27A—H27F	109.5
C27A—C25—C28A	102.9 (12)	C25—C28A—H28D	109.5
N1—C29—H29	118.8	C25—C28A—H28E	109.5
N1—C29—C32	122.5 (3)	C25—C28A—H28F	109.5
C32—C29—H29	118.8	H28D—C28A—H28E	109.5
N1—C30—H30	118.7	H28D—C28A—H28F	109.5
N1—C30—C31	122.5 (3)	H28E—C28A—H28F	109.5
C31—C30—H30	118.7	C56—O7—H7	109.5
C30—C31—H31	119.8	O7—C56—H56A	110.1
C33—C31—C30	120.4 (3)	O7—C56—H56B	110.1
C33—C31—H31	119.8	O7—C56—C57	107.8 (9)
C29—C32—H32	119.8	H56A—C56—H56B	108.5
C33—C32—C29	120.4 (3)	C57—C56—H56A	110.1
C33—C32—H32	119.8	C57—C56—H56B	110.1
C31—C33—C34	121.4 (3)	C56—C57—H57A	109.5
C31—C33—C34A	121.4 (3)	C56—C57—H57B	109.5
C32—C33—C31	116.6 (3)	C56—C57—H57C	109.5
C32—C33—C34	121.9 (3)	H57A—C57—H57B	109.5
C32—C33—C34A	121.9 (3)	H57A—C57—H57C	109.5
C33—C34—H34	108.8	H57B—C57—H57C	109.5

Symmetry codes: (i) −x+1, −y+2, −z+1; (ii) −x+2, −y+1, −z+2.

Crystal data top

[Co(C₁₄H₂₀O₂)₂(C₂₆H₂₄N₄O)]·C₂H₆O·3H₂O	Z = 2
M_r = 1008.13	F(000) = 1078
Triclinic, P1	D_x = 1.152 Mg m⁻³
a = 10.168 (2) Å	Mo Kα radiation, λ = 0.71073 Å
b = 16.321 (3) Å	Cell parameters from 107805 reflections
c = 18.515 (4) Å	θ = 1.9–33.5°
α = 75.33 (3)°	µ = 0.35 mm⁻¹
β = 82.77 (3)°	T = 315 K
γ = 78.77 (3)°	Plate, clear blue
V = 2906.0 (11) Å³	0.1 × 0.04 × 0.02 mm

Data collection top

ADSC Quantum 210r diffractometer	17669 independent reflections
Radiation source: MX1 Beamline Australian Synchrotron	10358 reflections with I > 2σ(I)
Silicon Double Crystal monochromator	R_int = 0.101
Phi Scan scans	θ_max = 32.0°, θ_min = 1.1°
Absorption correction: multi-scan SADABS-2012/1 (Bruker,2012)	h = −14→14
T_min = 0.963, T_max = 0.993	k = −23→24
194018 measured reflections	l = −26→26

Refinement top

Refinement on F²	Hydrogen site location: mixed
Least-squares matrix: full	H atoms treated by a mixture of independent and constrained refinement
R[F² > 2σ(F²)] = 0.100	w = 1/[σ²(F_o²) + (0.1729P)² + 2.2991P] where P = (F_o² + 2F_c²)/3
wR(F²) = 0.330	(Δ/σ)_max = 0.001
S = 1.03	Δρ_max = 1.16 e Å⁻³
17669 reflections	Δρ_min = −0.52 e Å⁻³
679 parameters	Extinction correction: SHELXL2018 (Sheldrick, 2015b), Fc^*=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4
139 restraints	Extinction coefficient: 0.089 (7)

Special details top

Refinement. Crystals were small and weakly scattering, hence data collection was carried out at the Australian Synchrotron. Some of the crystals were disordered, the crystals showed minor disorder, however the Rint value was still relatively high. During the refinement it was found the structure was disordered: the alcohol group of the tpch ligand is disordered over four positions on the cyclohexane ring and so refinement was carried out with these atoms restrained to ideal geometry. One of the tert-butyl groups also displays disorder and so refinement was carried out with these groups disordered over two components, both being restrained to ideal geometry. The maximum residual electron density peaks, 1.16 eA-3, were close one of the pydidyl groups of the tpch ligand indicating that this group was somewhat disordered. Attempts to model this disorder were not successful. The disorder required a number of distance and angle constraints and restraints to ensure the disordered components were maintained at a chemical reasonable geometry. The displacement parameters of each of the atoms of each component were constrained to be equal. The increase in data collection temperature, from 100K to 275K to 315K, has resulted in increased thermal motion of several of the atoms, requiring an increase in the number of distance and angle restraints to maintain chemically reasonable geometry. The crystal showed a solvent void containing disordered/diffuse solvent consistent with 3 molecules of water per formula unit (containing one cobalt atom) - a loss of 2 molecules of water from the 100K and 275K structures. There were seven reflections OMITted due to anomalous background. The high final R and wR values are a consequence of the disorder of the crystals.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq	Occ. (<1)
Co1	0.38294 (5)	0.57691 (3)	0.77597 (3)	0.0513 (2)
O1	0.2330 (3)	0.57719 (18)	0.72202 (17)	0.0706 (7)
O2	0.2588 (3)	0.64832 (18)	0.82957 (16)	0.0686 (7)
O3	0.4873 (3)	0.49703 (16)	0.72065 (15)	0.0617 (6)
O4	0.3491 (3)	0.47223 (19)	0.85082 (17)	0.0702 (7)
N1	0.4254 (3)	0.67946 (17)	0.69595 (16)	0.0509 (6)
N2	0.9773 (4)	1.1223 (3)	0.5264 (3)	0.0877 (12)
N3	0.5420 (3)	0.5759 (2)	0.83076 (19)	0.0618 (8)
C1	0.1450 (4)	0.6746 (2)	0.7960 (2)	0.0609 (9)
C2	0.1298 (4)	0.6364 (2)	0.7365 (2)	0.0598 (9)
C3	0.0128 (4)	0.6624 (3)	0.6973 (2)	0.0655 (10)
C4	−0.0848 (5)	0.7252 (3)	0.7198 (3)	0.0736 (11)
H4	−0.162170	0.743634	0.694125	0.088*
C5	−0.0743 (5)	0.7629 (3)	0.7792 (3)	0.0742 (11)
C6	0.0432 (4)	0.7369 (3)	0.8154 (3)	0.0673 (10)
H6	0.054010	0.761825	0.853781	0.081*
C7	−0.1880 (6)	0.8304 (3)	0.8016 (3)	0.0892 (15)
C8	−0.1657 (10)	0.8570 (6)	0.8725 (5)	0.151 (4)
H8A	−0.160249	0.807750	0.914046	0.226*
H8B	−0.239536	0.900085	0.882861	0.226*
H8C	−0.083488	0.879742	0.864747	0.226*
C9	−0.3158 (8)	0.7922 (6)	0.8277 (6)	0.155 (4)
H9A	−0.367470	0.800502	0.785611	0.233*
H9B	−0.368051	0.820146	0.864273	0.233*
H9C	−0.292600	0.731825	0.849491	0.233*
C10	−0.2162 (14)	0.9059 (5)	0.7384 (4)	0.209 (6)
H10A	−0.135338	0.929290	0.720468	0.313*
H10B	−0.283721	0.948663	0.754935	0.313*
H10C	−0.247854	0.888681	0.698689	0.313*
C11	−0.0004 (5)	0.6243 (3)	0.6309 (3)	0.0795 (12)
C12	0.0127 (7)	0.5248 (4)	0.6575 (4)	0.0977 (17)
H12A	0.017920	0.500618	0.614836	0.147*
H12B	−0.064469	0.510580	0.690498	0.147*
H12C	0.092620	0.501981	0.683500	0.147*
C13	0.1139 (5)	0.6431 (4)	0.5701 (3)	0.0867 (14)
H13A	0.116685	0.703598	0.557279	0.130*
H13B	0.098814	0.625684	0.526510	0.130*
H13C	0.197985	0.611903	0.588515	0.130*
C14	−0.1359 (6)	0.6605 (5)	0.5976 (4)	0.108 (2)
H14A	−0.147110	0.722108	0.583309	0.163*
H14B	−0.207109	0.643445	0.634281	0.163*
H14C	−0.138630	0.638751	0.554361	0.163*
C15	0.4084 (4)	0.4043 (2)	0.8280 (2)	0.0613 (9)
C16	0.4824 (4)	0.4174 (2)	0.7553 (2)	0.0568 (8)
C17	0.5466 (4)	0.3459 (2)	0.7263 (2)	0.0648 (9)
C18	0.5367 (5)	0.2657 (3)	0.7709 (3)	0.0784 (12)
H18	0.578037	0.218023	0.752716	0.094*
C19	0.4671 (6)	0.2513 (3)	0.8430 (3)	0.0830 (14)
C20	0.4044 (5)	0.3199 (3)	0.8707 (3)	0.0791 (13)
H20	0.358614	0.311062	0.918015	0.095*
C21	0.6238 (5)	0.3593 (3)	0.6475 (3)	0.0757 (12)
C22	0.7387 (7)	0.4087 (5)	0.6451 (4)	0.116 (2)
H22A	0.702357	0.463906	0.655132	0.174*
H22B	0.786506	0.416187	0.596372	0.174*
H22C	0.799121	0.376838	0.682221	0.174*
C23	0.5236 (9)	0.4096 (4)	0.5899 (3)	0.119 (2)
H23A	0.461694	0.373742	0.585907	0.179*
H23B	0.571500	0.427102	0.541999	0.179*
H23C	0.474821	0.459559	0.605650	0.179*
C24	0.6820 (8)	0.2730 (4)	0.6269 (4)	0.116 (2)
H24A	0.712082	0.231179	0.670852	0.174*
H24B	0.756538	0.280380	0.589885	0.174*
H24C	0.613751	0.253751	0.607198	0.174*
C25	0.4674 (7)	0.1584 (3)	0.8899 (4)	0.116 (2)
C29	0.4519 (4)	0.6769 (2)	0.6236 (2)	0.0590 (8)
H29	0.453198	0.625371	0.610378	0.071*
C30	0.4229 (5)	0.7543 (2)	0.7128 (2)	0.0660 (10)
H30	0.404673	0.757419	0.762635	0.079*
C31	0.4461 (5)	0.8273 (3)	0.6599 (3)	0.0735 (12)
H31	0.444135	0.878111	0.674430	0.088*
C32	0.4773 (4)	0.7477 (2)	0.5680 (2)	0.0589 (8)
H32	0.497842	0.742598	0.518731	0.071*
C33	0.4725 (4)	0.8254 (2)	0.5847 (2)	0.0559 (8)
C34	0.4954 (4)	0.9056 (2)	0.5237 (2)	0.0587 (8)	0.669 (3)
H34	0.518299	0.889879	0.475363	0.070*	0.669 (3)
C36	0.6090 (4)	0.9449 (2)	0.5407 (3)	0.0643 (9)	0.5
H36A	0.690426	0.902169	0.544757	0.077*	0.5
H36B	0.586251	0.959916	0.588709	0.077*	0.5
C37	0.6369 (4)	1.0250 (2)	0.4811 (2)	0.0616 (9)	0.169 (3)
O6	0.6509 (17)	0.9991 (9)	0.4108 (4)	0.061 (4)	0.169 (3)
H6A	0.725788	0.970587	0.405440	0.091*	0.169 (3)
C34A	0.4954 (4)	0.9056 (2)	0.5237 (2)	0.0587 (8)	0.331 (3)
O6A	0.5326 (8)	0.8818 (5)	0.4525 (3)	0.0612 (19)	0.331 (3)
H6AA	0.556336	0.922670	0.421105	0.092*	0.331 (3)
C36A	0.6090 (4)	0.9449 (2)	0.5407 (3)	0.0643 (9)	0.5
H36C	0.690426	0.902169	0.544757	0.077*	0.5
H36D	0.586251	0.959916	0.588709	0.077*	0.5
C37A	0.6369 (4)	1.0250 (2)	0.4811 (2)	0.0616 (9)	0.831 (3)
H37A	0.658257	1.009535	0.432665	0.074*	0.831 (3)
C38	0.7545 (4)	1.0611 (2)	0.4973 (3)	0.0639 (9)
C39	0.7691 (5)	1.0706 (3)	0.5690 (3)	0.0702 (10)
H39	0.704073	1.057652	0.608260	0.084*
C40	0.8814 (5)	1.0995 (3)	0.5800 (3)	0.0825 (13)
H40	0.891593	1.103359	0.628146	0.099*
C41	0.9615 (5)	1.1141 (3)	0.4587 (4)	0.0893 (15)
H41	1.026596	1.129588	0.420202	0.107*
C42	0.8540 (5)	1.0840 (3)	0.4423 (3)	0.0785 (12)
H42	0.848586	1.079098	0.393866	0.094*
C43	0.5321 (5)	0.5749 (3)	0.9037 (3)	0.0753 (11)
H43	0.449 (7)	0.590 (4)	0.925 (4)	0.12 (2)*
C44	0.6459 (6)	0.5596 (3)	0.9428 (3)	0.0866 (14)
H44	0.650 (6)	0.540 (4)	0.996 (3)	0.101 (18)*
C45	0.6653 (4)	0.5658 (3)	0.7954 (3)	0.0732 (11)
H45	0.666 (5)	0.567 (3)	0.747 (3)	0.070 (13)*
C46	0.7798 (5)	0.5519 (4)	0.8306 (3)	0.0853 (14)
H46	0.862776	0.545816	0.803159	0.102*
C47	0.7749 (6)	0.5468 (3)	0.9060 (3)	0.0887 (15)
C48	0.9122 (7)	0.5265 (4)	0.9400 (4)	0.113 (2)	0.756 (3)
H48	0.978986	0.541517	0.898050	0.136*	0.756 (3)
C49	0.9144 (5)	0.5844 (3)	0.9910 (3)	0.0732 (11)	0.5
H49A	0.841263	0.577382	1.029863	0.088*	0.5
H49B	0.899764	0.643642	0.962548	0.088*	0.5
C50	0.9499 (6)	0.4346 (4)	0.9716 (3)	0.0971 (16)	0.256 (3)
O5	0.8318 (10)	0.4167 (15)	1.0216 (7)	0.126 (8)	0.256 (3)
H5	0.833143	0.433524	1.059601	0.190*	0.256 (3)
C48A	0.9122 (7)	0.5265 (4)	0.9400 (4)	0.113 (2)	0.244 (3)
O5A	1.0208 (13)	0.5262 (8)	0.8812 (6)	0.168 (13)	0.244 (3)
H5A	1.093135	0.516112	0.899608	0.253*	0.244 (3)
C49A	0.9144 (5)	0.5844 (3)	0.9910 (3)	0.0732 (11)	0.5
H49C	0.841263	0.577382	1.029863	0.088*	0.5
H49D	0.899764	0.643642	0.962548	0.088*	0.5
C50A	0.9499 (6)	0.4346 (4)	0.9716 (3)	0.0971 (16)	0.744 (3)
H50A	0.881643	0.420241	1.012912	0.117*	0.744 (3)
C51	0.9519 (5)	0.3763 (3)	0.9255 (3)	0.0906 (15)
C53	0.8550 (5)	0.3234 (4)	0.9454 (3)	0.227 (6)
H53	0.796397	0.325440	0.987965	0.273*
C55	0.8456 (7)	0.2674 (4)	0.9016 (5)	0.339 (12)
H55	0.780736	0.231945	0.914839	0.407*
N4	0.9331 (8)	0.2643 (4)	0.8379 (5)	0.226 (5)
C54	1.0300 (7)	0.3172 (4)	0.8181 (3)	0.224 (6)
H54	1.088550	0.315171	0.775473	0.269*
C52	1.0394 (5)	0.3732 (3)	0.8619 (3)	0.145 (3)
H52	1.104214	0.408667	0.848599	0.174*
C26	0.5244 (15)	0.1520 (8)	0.9660 (6)	0.148 (6)	0.5
H26A	0.613822	0.165368	0.956704	0.223*	0.5
H26B	0.526787	0.094774	0.996580	0.223*	0.5
H26C	0.467788	0.192079	0.991420	0.223*	0.5
C27	0.5482 (18)	0.0906 (7)	0.8540 (8)	0.162 (7)	0.5
H27A	0.519589	0.097973	0.804992	0.242*	0.5
H27B	0.535465	0.034949	0.884022	0.242*	0.5
H27C	0.641736	0.095123	0.850003	0.242*	0.5
C28	0.3207 (10)	0.1460 (8)	0.9091 (10)	0.158 (6)	0.5
H28A	0.271327	0.191890	0.930287	0.237*	0.5
H28B	0.316869	0.092062	0.944594	0.237*	0.5
H28C	0.281990	0.146096	0.864359	0.237*	0.5
C0AA	0.6120 (10)	0.1126 (9)	0.8983 (10)	0.166 (7)	0.5
H0AA	0.629478	0.066389	0.873152	0.249*	0.5
H0AB	0.625635	0.089984	0.950456	0.249*	0.5
H0AC	0.672178	0.152526	0.876510	0.249*	0.5
C1AA	0.3844 (19)	0.1489 (12)	0.9630 (8)	0.184 (8)	0.5
H1AA	0.420578	0.096590	0.996782	0.276*	0.5
H1AB	0.293491	0.147248	0.955214	0.276*	0.5
H1AC	0.385791	0.196847	0.983909	0.276*	0.5
C2AA	0.408 (2)	0.1208 (11)	0.8353 (8)	0.189 (7)	0.5
H2AA	0.312236	0.138210	0.837663	0.283*	0.5
H2AB	0.429646	0.059224	0.848897	0.283*	0.5
H2AC	0.445710	0.141590	0.785237	0.283*	0.5
O7	1.1944 (5)	1.1607 (5)	0.5835 (5)	0.165 (3)
H7	1.138692	1.155880	0.557064	0.247*
C56	1.1393 (11)	1.2288 (6)	0.6216 (7)	0.194 (5)
H56A	1.083786	1.206894	0.666228	0.233*
H56B	1.083641	1.274877	0.588973	0.233*
C35	1.2515 (16)	1.2617 (15)	0.6423 (13)	0.354 (15)
H35A	1.330922	1.248793	0.610365	0.531*
H35B	1.268326	1.234768	0.693484	0.531*
H35C	1.228155	1.322749	0.636391	0.531*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Co1	0.0507 (3)	0.0409 (3)	0.0577 (3)	−0.00562 (17)	−0.00310 (19)	−0.00542 (18)
O1	0.0825 (19)	0.0565 (15)	0.0739 (18)	−0.0109 (13)	−0.0022 (15)	−0.0201 (13)
O2	0.0785 (18)	0.0608 (15)	0.0646 (16)	−0.0027 (13)	−0.0138 (14)	−0.0143 (13)
O3	0.0696 (16)	0.0501 (13)	0.0604 (15)	−0.0065 (11)	0.0027 (12)	−0.0104 (11)
O4	0.0670 (17)	0.0664 (16)	0.0742 (18)	−0.0094 (13)	0.0106 (14)	−0.0202 (14)
N1	0.0545 (15)	0.0411 (13)	0.0547 (15)	−0.0090 (11)	−0.0057 (12)	−0.0060 (11)
N2	0.068 (2)	0.065 (2)	0.132 (4)	−0.0149 (18)	−0.006 (2)	−0.026 (2)
N3	0.0570 (17)	0.0548 (16)	0.0648 (19)	−0.0035 (13)	−0.0026 (14)	−0.0039 (14)
C1	0.068 (2)	0.0494 (18)	0.061 (2)	−0.0117 (16)	−0.0015 (17)	−0.0064 (15)
C2	0.065 (2)	0.0503 (18)	0.063 (2)	−0.0154 (16)	0.0025 (17)	−0.0124 (15)
C3	0.068 (2)	0.062 (2)	0.069 (2)	−0.0210 (18)	0.0040 (19)	−0.0160 (18)
C4	0.062 (2)	0.074 (3)	0.084 (3)	−0.0075 (19)	−0.008 (2)	−0.021 (2)
C5	0.069 (3)	0.064 (2)	0.087 (3)	−0.0113 (19)	0.001 (2)	−0.017 (2)
C6	0.073 (3)	0.059 (2)	0.069 (2)	−0.0128 (18)	−0.0022 (19)	−0.0146 (18)
C7	0.081 (3)	0.075 (3)	0.108 (4)	0.010 (2)	−0.012 (3)	−0.030 (3)
C8	0.172 (8)	0.144 (7)	0.118 (6)	0.057 (6)	−0.011 (5)	−0.061 (5)
C9	0.091 (5)	0.161 (8)	0.225 (10)	0.010 (5)	0.005 (6)	−0.097 (8)
C10	0.282 (12)	0.136 (7)	0.131 (6)	0.102 (7)	0.016 (7)	−0.011 (5)
C11	0.083 (3)	0.084 (3)	0.077 (3)	−0.027 (2)	−0.002 (2)	−0.022 (2)
C12	0.118 (4)	0.088 (3)	0.104 (4)	−0.042 (3)	−0.002 (3)	−0.039 (3)
C13	0.084 (3)	0.105 (4)	0.069 (3)	−0.020 (3)	0.001 (2)	−0.018 (3)
C14	0.086 (4)	0.150 (6)	0.105 (4)	−0.026 (4)	−0.018 (3)	−0.048 (4)
C15	0.059 (2)	0.0498 (18)	0.070 (2)	−0.0082 (15)	0.0040 (17)	−0.0104 (16)
C16	0.0570 (19)	0.0486 (17)	0.061 (2)	−0.0068 (14)	−0.0022 (16)	−0.0090 (15)
C17	0.070 (2)	0.0508 (18)	0.072 (2)	−0.0118 (17)	0.0008 (19)	−0.0135 (17)
C18	0.090 (3)	0.050 (2)	0.086 (3)	−0.006 (2)	0.011 (2)	−0.014 (2)
C19	0.097 (3)	0.055 (2)	0.085 (3)	−0.013 (2)	0.015 (3)	−0.004 (2)
C20	0.087 (3)	0.065 (2)	0.075 (3)	−0.018 (2)	0.020 (2)	−0.006 (2)
C21	0.094 (3)	0.060 (2)	0.073 (3)	−0.016 (2)	0.013 (2)	−0.024 (2)
C22	0.116 (5)	0.116 (5)	0.124 (5)	−0.047 (4)	0.054 (4)	−0.053 (4)
C23	0.188 (7)	0.100 (4)	0.067 (3)	−0.016 (5)	−0.009 (4)	−0.023 (3)
C24	0.148 (6)	0.081 (3)	0.115 (5)	−0.015 (4)	0.045 (4)	−0.044 (3)
C25	0.147 (6)	0.055 (3)	0.125 (5)	−0.022 (3)	0.018 (4)	0.007 (3)
C29	0.069 (2)	0.0430 (16)	0.063 (2)	−0.0133 (15)	−0.0011 (17)	−0.0089 (15)
C30	0.088 (3)	0.0514 (19)	0.060 (2)	−0.0207 (18)	−0.0004 (19)	−0.0111 (16)
C31	0.104 (3)	0.0487 (19)	0.071 (2)	−0.027 (2)	0.003 (2)	−0.0130 (17)
C32	0.065 (2)	0.0478 (17)	0.062 (2)	−0.0105 (15)	−0.0051 (17)	−0.0084 (15)
C33	0.0586 (19)	0.0447 (16)	0.062 (2)	−0.0087 (14)	−0.0048 (16)	−0.0076 (14)
C34	0.063 (2)	0.0449 (17)	0.064 (2)	−0.0108 (15)	−0.0017 (17)	−0.0065 (15)
C36	0.059 (2)	0.0481 (18)	0.080 (3)	−0.0079 (15)	−0.0073 (18)	−0.0048 (17)
C37	0.059 (2)	0.0504 (18)	0.071 (2)	−0.0100 (15)	0.0004 (17)	−0.0077 (16)
O6	0.065 (9)	0.057 (8)	0.055 (8)	−0.022 (7)	0.003 (7)	0.001 (6)
C34A	0.063 (2)	0.0449 (17)	0.064 (2)	−0.0108 (15)	−0.0017 (17)	−0.0065 (15)
O6A	0.060 (4)	0.052 (4)	0.066 (4)	−0.011 (3)	0.004 (3)	−0.006 (3)
C36A	0.059 (2)	0.0481 (18)	0.080 (3)	−0.0079 (15)	−0.0073 (18)	−0.0048 (17)
C37A	0.059 (2)	0.0504 (18)	0.071 (2)	−0.0100 (15)	0.0004 (17)	−0.0077 (16)
C38	0.059 (2)	0.0456 (17)	0.079 (3)	−0.0051 (15)	−0.0017 (18)	−0.0057 (16)
C39	0.077 (3)	0.055 (2)	0.078 (3)	−0.0101 (18)	−0.008 (2)	−0.0142 (19)
C40	0.082 (3)	0.060 (2)	0.106 (4)	−0.005 (2)	−0.017 (3)	−0.021 (2)
C41	0.066 (3)	0.077 (3)	0.123 (5)	−0.026 (2)	0.009 (3)	−0.018 (3)
C42	0.073 (3)	0.065 (2)	0.093 (3)	−0.020 (2)	0.007 (2)	−0.013 (2)
C43	0.077 (3)	0.068 (3)	0.074 (3)	−0.005 (2)	−0.002 (2)	−0.012 (2)
C44	0.103 (4)	0.076 (3)	0.080 (3)	0.000 (3)	−0.022 (3)	−0.020 (2)
C45	0.054 (2)	0.086 (3)	0.074 (3)	−0.0046 (19)	−0.005 (2)	−0.015 (2)
C46	0.059 (2)	0.097 (4)	0.099 (4)	0.005 (2)	−0.014 (2)	−0.032 (3)
C47	0.079 (3)	0.083 (3)	0.108 (4)	0.014 (2)	−0.035 (3)	−0.037 (3)
C48	0.113 (5)	0.101 (4)	0.133 (5)	0.023 (4)	−0.056 (4)	−0.047 (4)
C49	0.073 (3)	0.068 (2)	0.071 (3)	0.007 (2)	−0.015 (2)	−0.013 (2)
C50	0.0972 (18)	0.0965 (18)	0.0973 (18)	−0.0149 (10)	−0.0101 (10)	−0.0221 (10)
O5	0.069 (8)	0.21 (2)	0.064 (8)	−0.053 (11)	−0.007 (6)	0.047 (10)
C48A	0.113 (5)	0.101 (4)	0.133 (5)	0.023 (4)	−0.056 (4)	−0.047 (4)
O5A	0.141 (16)	0.34 (4)	0.061 (9)	−0.17 (2)	0.013 (10)	−0.027 (14)
C49A	0.073 (3)	0.068 (2)	0.071 (3)	0.007 (2)	−0.015 (2)	−0.013 (2)
C50A	0.0972 (18)	0.0965 (18)	0.0973 (18)	−0.0149 (10)	−0.0101 (10)	−0.0221 (10)
C51	0.076 (3)	0.076 (3)	0.120 (4)	−0.009 (2)	−0.031 (3)	−0.015 (3)
C53	0.228 (7)	0.218 (7)	0.244 (7)	−0.048 (5)	−0.007 (5)	−0.067 (5)
C55	0.341 (12)	0.343 (12)	0.342 (12)	−0.068 (5)	−0.025 (5)	−0.089 (6)
N4	0.246 (6)	0.217 (6)	0.244 (6)	−0.054 (4)	−0.031 (5)	−0.087 (5)
C54	0.220 (7)	0.228 (7)	0.218 (7)	−0.023 (5)	−0.020 (5)	−0.052 (5)
C52	0.120 (6)	0.186 (8)	0.132 (6)	0.034 (6)	−0.039 (5)	−0.076 (6)
C26	0.179 (12)	0.079 (7)	0.149 (11)	−0.012 (8)	−0.019 (10)	0.037 (7)
C27	0.222 (15)	0.053 (6)	0.167 (13)	−0.002 (8)	0.036 (12)	0.012 (7)
C28	0.194 (13)	0.076 (7)	0.181 (13)	−0.067 (8)	0.037 (11)	0.021 (9)
C0AA	0.192 (13)	0.081 (8)	0.175 (14)	0.010 (9)	−0.007 (11)	0.030 (9)
C1AA	0.223 (14)	0.108 (9)	0.164 (13)	−0.010 (11)	0.059 (12)	0.020 (10)
C2AA	0.244 (15)	0.093 (9)	0.198 (13)	−0.048 (10)	0.021 (13)	0.022 (10)
O7	0.100 (4)	0.213 (7)	0.221 (7)	−0.013 (4)	−0.013 (4)	−0.134 (6)
C56	0.235 (13)	0.188 (11)	0.193 (11)	−0.060 (10)	−0.032 (10)	−0.079 (9)
C35	0.26 (2)	0.48 (4)	0.45 (3)	−0.17 (2)	0.05 (2)	−0.31 (3)

Geometric parameters (Å, º) top

Co1—O1	1.924 (3)	C34—C36	1.526 (6)
Co1—O2	1.906 (3)	C34—C37ⁱ	1.576 (5)
Co1—O3	1.934 (3)	C36—H36A	0.9700
Co1—O4	1.967 (3)	C36—H36B	0.9700
Co1—N1	2.012 (3)	C36—C37	1.530 (5)
Co1—N3	2.010 (4)	C37—O6	1.4504 (11)
O1—C2	1.330 (5)	C37—C38	1.523 (6)
O2—C1	1.328 (5)	O6—H6A	0.8200
O3—C16	1.303 (4)	C34A—O6A	1.4508 (11)
O4—C15	1.298 (5)	C34A—C36A	1.526 (6)
N1—C29	1.343 (5)	O6A—H6AA	0.8200
N1—C30	1.330 (5)	C36A—H36C	0.9700
N2—C40	1.336 (7)	C36A—H36D	0.9700
N2—C41	1.325 (8)	C36A—C37A	1.530 (5)
N3—C43	1.339 (6)	C37A—H37A	0.9800
N3—C45	1.339 (6)	C37A—C38	1.523 (6)
C1—C2	1.434 (6)	C38—C39	1.405 (6)
C1—C6	1.384 (6)	C38—C42	1.377 (6)
C2—C3	1.410 (6)	C39—H39	0.9300
C3—C4	1.387 (6)	C39—C40	1.372 (7)
C3—C11	1.542 (6)	C40—H40	0.9300
C4—H4	0.9300	C41—H41	0.9300
C4—C5	1.413 (7)	C41—C42	1.378 (7)
C5—C6	1.386 (7)	C42—H42	0.9300
C5—C7	1.529 (6)	C43—H43	0.90 (7)
C6—H6	0.9300	C43—C44	1.389 (8)
C7—C8	1.537 (9)	C44—H44	0.95 (6)
C7—C9	1.522 (10)	C44—C47	1.403 (8)
C7—C10	1.479 (5)	C45—H45	0.90 (5)
C8—H8A	0.9600	C45—C46	1.358 (7)
C8—H8B	0.9600	C46—H46	0.9300
C8—H8C	0.9600	C46—C47	1.372 (8)
C9—H9A	0.9600	C47—C48	1.547 (8)
C9—H9B	0.9600	C47—C48A	1.547 (8)
C9—H9C	0.9600	C48—H48	0.9800
C10—H10A	0.9600	C48—C49	1.500 (8)
C10—H10B	0.9600	C48—C50	1.458 (9)
C10—H10C	0.9600	C49—H49A	0.9700
C11—C12	1.556 (8)	C49—H49B	0.9700
C11—C13	1.531 (7)	C49—C50ⁱⁱ	1.562 (8)
C11—C14	1.530 (8)	C50—O5	1.4506 (11)
C12—H12A	0.9600	C50—C51	1.427 (8)
C12—H12B	0.9600	O5—H5	0.8200
C12—H12C	0.9600	C48A—O5A	1.4506 (11)
C13—H13A	0.9600	C48A—C49A	1.500 (8)
C13—H13B	0.9600	C48A—C50A	1.458 (9)
C13—H13C	0.9600	O5A—H5A	0.8200
C14—H14A	0.9600	C49A—H49C	0.9700
C14—H14B	0.9600	C49A—H49D	0.9700
C14—H14C	0.9600	C49A—C50Aⁱⁱ	1.562 (8)
C15—C16	1.443 (5)	C50A—H50A	0.9800
C15—C20	1.409 (6)	C50A—C51	1.427 (8)
C16—C17	1.418 (5)	C51—C53	1.3900
C17—C18	1.375 (6)	C51—C52	1.3900
C17—C21	1.552 (6)	C53—H53	0.9300
C18—H18	0.9300	C53—C55	1.3900
C18—C19	1.416 (7)	C55—H55	0.9300
C19—C20	1.361 (7)	C55—N4	1.3900
C19—C25	1.545 (6)	N4—C54	1.3900
C20—H20	0.9300	C54—H54	0.9300
C21—C22	1.533 (8)	C54—C52	1.3900
C21—C23	1.535 (9)	C52—H52	0.9300
C21—C24	1.539 (7)	C26—H26A	0.9600
C22—H22A	0.9600	C26—H26B	0.9600
C22—H22B	0.9600	C26—H26C	0.9600
C22—H22C	0.9600	C27—H27A	0.9600
C23—H23A	0.9600	C27—H27B	0.9600
C23—H23B	0.9600	C27—H27C	0.9600
C23—H23C	0.9600	C28—H28A	0.9600
C24—H24A	0.9600	C28—H28B	0.9600
C24—H24B	0.9600	C28—H28C	0.9600
C24—H24C	0.9600	C0AA—H0AA	0.9600
C25—C26	1.561 (8)	C0AA—H0AB	0.9600
C25—C27	1.491 (6)	C0AA—H0AC	0.9600
C25—C28	1.529 (8)	C1AA—H1AA	0.9600
C25—C0AA	1.522 (8)	C1AA—H1AB	0.9600
C25—C1AA	1.490 (8)	C1AA—H1AC	0.9600
C25—C2AA	1.541 (8)	C2AA—H2AA	0.9600
C29—H29	0.9300	C2AA—H2AB	0.9600
C29—C32	1.382 (5)	C2AA—H2AC	0.9600
C30—H30	0.9300	O7—H7	0.8200
C30—C31	1.378 (5)	O7—C56	1.4503 (11)
C31—H31	0.9300	C56—H56A	0.9700
C31—C33	1.391 (6)	C56—H56B	0.9700
C32—H32	0.9300	C56—C35	1.480 (5)
C32—C33	1.371 (5)	C35—H35A	0.9600
C33—C34	1.532 (5)	C35—H35B	0.9600
C33—C34A	1.532 (5)	C35—H35C	0.9600
C34—H34	0.9800

O1—Co1—O3	87.26 (13)	C33—C34—C37ⁱ	109.7 (3)
O1—Co1—O4	92.27 (14)	C36—C34—C33	111.1 (3)
O1—Co1—N1	87.97 (13)	C36—C34—H34	109.2
O1—Co1—N3	178.91 (13)	C36—C34—C37ⁱ	108.4 (3)
O2—Co1—O1	85.85 (13)	C37ⁱ—C34—H34	109.2
O2—Co1—O3	171.87 (13)	C34—C36—H36A	108.9
O2—Co1—O4	91.89 (12)	C34—C36—H36B	108.9
O2—Co1—N1	91.58 (13)	C34—C36—C37	113.3 (3)
O2—Co1—N3	95.19 (13)	H36A—C36—H36B	107.7
O3—Co1—O4	84.08 (11)	C37—C36—H36A	108.9
O3—Co1—N1	92.48 (12)	C37—C36—H36B	108.9
O3—Co1—N3	91.74 (13)	O6—C37—C36	104.5 (6)
O4—Co1—N1	176.53 (11)	O6—C37—C38	116.0 (7)
O4—Co1—N3	88.04 (14)	C38—C37—C36	112.5 (3)
N3—Co1—N1	91.66 (13)	C37—O6—H6A	109.5
C2—O1—Co1	110.2 (3)	O6A—C34A—C33	109.1 (4)
C1—O2—Co1	109.7 (2)	O6A—C34A—C36A	108.1 (4)
C16—O3—Co1	112.0 (2)	C36A—C34A—C33	111.1 (3)
C15—O4—Co1	110.4 (2)	C34A—O6A—H6AA	109.5
C29—N1—Co1	122.2 (2)	C34A—C36A—H36C	108.9
C30—N1—Co1	120.6 (3)	C34A—C36A—H36D	108.9
C30—N1—C29	117.2 (3)	C34A—C36A—C37A	113.3 (3)
C41—N2—C40	116.2 (5)	H36C—C36A—H36D	107.7
C43—N3—Co1	122.8 (3)	C37A—C36A—H36C	108.9
C43—N3—C45	118.0 (4)	C37A—C36A—H36D	108.9
C45—N3—Co1	118.8 (3)	C34Aⁱ—C37A—H37A	108.4
O2—C1—C2	117.4 (4)	C36A—C37A—H37A	108.4
O2—C1—C6	123.0 (4)	C38—C37A—C34Aⁱ	110.7 (3)
C6—C1—C2	119.6 (4)	C38—C37A—C36A	112.5 (3)
O1—C2—C1	115.1 (4)	C38—C37A—H37A	108.4
O1—C2—C3	124.4 (4)	C39—C38—C37	122.1 (4)
C3—C2—C1	120.5 (4)	C39—C38—C37A	122.1 (4)
C2—C3—C11	120.4 (4)	C42—C38—C37	121.3 (4)
C4—C3—C2	116.7 (4)	C42—C38—C37A	121.3 (4)
C4—C3—C11	122.9 (4)	C42—C38—C39	116.6 (4)
C3—C4—H4	117.8	C38—C39—H39	120.7
C3—C4—C5	124.3 (4)	C40—C39—C38	118.5 (5)
C5—C4—H4	117.8	C40—C39—H39	120.7
C4—C5—C7	121.0 (4)	N2—C40—C39	124.7 (5)
C6—C5—C4	117.3 (4)	N2—C40—H40	117.7
C6—C5—C7	121.6 (5)	C39—C40—H40	117.7
C1—C6—C5	121.6 (4)	N2—C41—H41	118.2
C1—C6—H6	119.2	N2—C41—C42	123.6 (5)
C5—C6—H6	119.2	C42—C41—H41	118.2
C5—C7—C8	113.7 (5)	C38—C42—C41	120.4 (5)
C9—C7—C5	110.3 (5)	C38—C42—H42	119.8
C9—C7—C8	100.5 (7)	C41—C42—H42	119.8
C10—C7—C5	111.3 (5)	N3—C43—H43	117 (4)
C10—C7—C8	111.6 (7)	N3—C43—C44	121.2 (5)
C10—C7—C9	108.9 (8)	C44—C43—H43	121 (4)
C7—C8—H8A	109.5	C43—C44—H44	126 (4)
C7—C8—H8B	109.5	C43—C44—C47	120.5 (5)
C7—C8—H8C	109.5	C47—C44—H44	111 (4)
H8A—C8—H8B	109.5	N3—C45—H45	114 (3)
H8A—C8—H8C	109.5	N3—C45—C46	123.2 (5)
H8B—C8—H8C	109.5	C46—C45—H45	123 (3)
C7—C9—H9A	109.5	C45—C46—H46	119.5
C7—C9—H9B	109.5	C45—C46—C47	121.0 (5)
C7—C9—H9C	109.5	C47—C46—H46	119.5
H9A—C9—H9B	109.5	C44—C47—C48	128.0 (6)
H9A—C9—H9C	109.5	C44—C47—C48A	128.0 (6)
H9B—C9—H9C	109.5	C46—C47—C44	116.0 (5)
C7—C10—H10A	109.5	C46—C47—C48	116.0 (5)
C7—C10—H10B	109.5	C46—C47—C48A	116.0 (5)
C7—C10—H10C	109.5	C47—C48—H48	106.2
H10A—C10—H10B	109.5	C49—C48—C47	110.4 (5)
H10A—C10—H10C	109.5	C49—C48—H48	106.2
H10B—C10—H10C	109.5	C50—C48—C47	111.2 (6)
C3—C11—C12	109.7 (4)	C50—C48—H48	106.2
C13—C11—C3	110.0 (4)	C50—C48—C49	116.1 (5)
C13—C11—C12	107.2 (5)	C48—C49—H49A	109.1
C14—C11—C3	111.4 (5)	C48—C49—H49B	109.1
C14—C11—C12	108.7 (5)	C48—C49—C50ⁱⁱ	112.6 (4)
C14—C11—C13	109.6 (5)	H49A—C49—H49B	107.8
C11—C12—H12A	109.5	C50ⁱⁱ—C49—H49A	109.1
C11—C12—H12B	109.5	C50ⁱⁱ—C49—H49B	109.1
C11—C12—H12C	109.5	O5—C50—C48	101.2 (10)
H12A—C12—H12B	109.5	C51—C50—C48	118.8 (5)
H12A—C12—H12C	109.5	C51—C50—O5	99.5 (11)
H12B—C12—H12C	109.5	C50—O5—H5	109.5
C11—C13—H13A	109.5	O5A—C48A—C47	110.1 (8)
C11—C13—H13B	109.5	O5A—C48A—C49A	115.6 (9)
C11—C13—H13C	109.5	O5A—C48A—C50A	92.4 (4)
H13A—C13—H13B	109.5	C49A—C48A—C47	110.4 (5)
H13A—C13—H13C	109.5	C50A—C48A—C47	111.2 (6)
H13B—C13—H13C	109.5	C50A—C48A—C49A	116.1 (5)
C11—C14—H14A	109.5	C48A—O5A—H5A	109.5
C11—C14—H14B	109.5	C48A—C49A—H49C	109.1
C11—C14—H14C	109.5	C48A—C49A—H49D	109.1
H14A—C14—H14B	109.5	H49C—C49A—H49D	107.8
H14A—C14—H14C	109.5	C50Aⁱⁱ—C49A—H49C	109.1
H14B—C14—H14C	109.5	C50Aⁱⁱ—C49A—H49D	109.1
O4—C15—C16	117.4 (3)	C48A—C50A—H50A	105.4
O4—C15—C20	123.2 (4)	C49Aⁱⁱ—C50A—H50A	105.4
C20—C15—C16	119.4 (4)	C51—C50A—C48A	118.8 (5)
O3—C16—C15	116.0 (3)	C51—C50A—C49Aⁱⁱ	110.2 (5)
O3—C16—C17	123.8 (4)	C51—C50A—H50A	105.4
C17—C16—C15	120.1 (3)	C53—C51—C50	116.1 (4)
C16—C17—C21	120.5 (3)	C53—C51—C50A	116.1 (4)
C18—C17—C16	117.0 (4)	C53—C51—C52	120.0
C18—C17—C21	122.5 (4)	C52—C51—C50	123.8 (4)
C17—C18—H18	118.1	C52—C51—C50A	123.8 (4)
C17—C18—C19	123.8 (4)	C51—C53—H53	120.0
C19—C18—H18	118.1	C55—C53—C51	120.0
C18—C19—C25	119.6 (4)	C55—C53—H53	120.0
C20—C19—C18	119.3 (4)	C53—C55—H55	120.0
C20—C19—C25	121.1 (5)	C53—C55—N4	120.0
C15—C20—H20	119.8	N4—C55—H55	120.0
C19—C20—C15	120.4 (4)	C54—N4—C55	120.0
C19—C20—H20	119.8	N4—C54—H54	120.0
C22—C21—C17	110.0 (4)	N4—C54—C52	120.0
C22—C21—C23	110.7 (5)	C52—C54—H54	120.0
C22—C21—C24	109.2 (5)	C51—C52—H52	120.0
C23—C21—C17	108.0 (4)	C54—C52—C51	120.0
C23—C21—C24	107.4 (5)	C54—C52—H52	120.0
C24—C21—C17	111.4 (4)	C25—C26—H26A	109.5
C21—C22—H22A	109.5	C25—C26—H26B	109.5
C21—C22—H22B	109.5	C25—C26—H26C	109.5
C21—C22—H22C	109.5	H26A—C26—H26B	109.5
H22A—C22—H22B	109.5	H26A—C26—H26C	109.5
H22A—C22—H22C	109.5	H26B—C26—H26C	109.5
H22B—C22—H22C	109.5	C25—C27—H27A	109.5
C21—C23—H23A	109.5	C25—C27—H27B	109.5
C21—C23—H23B	109.5	C25—C27—H27C	109.5
C21—C23—H23C	109.5	H27A—C27—H27B	109.5
H23A—C23—H23B	109.5	H27A—C27—H27C	109.5
H23A—C23—H23C	109.5	H27B—C27—H27C	109.5
H23B—C23—H23C	109.5	C25—C28—H28A	109.5
C21—C24—H24A	109.5	C25—C28—H28B	109.5
C21—C24—H24B	109.5	C25—C28—H28C	109.5
C21—C24—H24C	109.5	H28A—C28—H28B	109.5
H24A—C24—H24B	109.5	H28A—C28—H28C	109.5
H24A—C24—H24C	109.5	H28B—C28—H28C	109.5
H24B—C24—H24C	109.5	C25—C0AA—H0AA	109.5
C19—C25—C26	107.2 (6)	C25—C0AA—H0AB	109.5
C27—C25—C19	114.7 (7)	C25—C0AA—H0AC	109.5
C27—C25—C26	109.2 (7)	H0AA—C0AA—H0AB	109.5
C27—C25—C28	111.9 (7)	H0AA—C0AA—H0AC	109.5
C28—C25—C19	107.4 (6)	H0AB—C0AA—H0AC	109.5
C28—C25—C26	106.0 (6)	C25—C1AA—H1AA	109.5
C0AA—C25—C19	109.2 (7)	C25—C1AA—H1AB	109.5
C0AA—C25—C2AA	107.4 (7)	C25—C1AA—H1AC	109.5
C1AA—C25—C19	116.0 (9)	H1AA—C1AA—H1AB	109.5
C1AA—C25—C0AA	112.4 (7)	H1AA—C1AA—H1AC	109.5
C1AA—C25—C2AA	110.7 (7)	H1AB—C1AA—H1AC	109.5
C2AA—C25—C19	100.0 (8)	C25—C2AA—H2AA	109.5
N1—C29—H29	118.7	C25—C2AA—H2AB	109.5
N1—C29—C32	122.6 (3)	C25—C2AA—H2AC	109.5
C32—C29—H29	118.7	H2AA—C2AA—H2AB	109.5
N1—C30—H30	118.5	H2AA—C2AA—H2AC	109.5
N1—C30—C31	123.0 (4)	H2AB—C2AA—H2AC	109.5
C31—C30—H30	118.5	C56—O7—H7	109.5
C30—C31—H31	119.9	O7—C56—H56A	109.9
C30—C31—C33	120.2 (4)	O7—C56—H56B	109.9
C33—C31—H31	119.9	O7—C56—C35	108.9 (10)
C29—C32—H32	119.7	H56A—C56—H56B	108.3
C33—C32—C29	120.6 (4)	C35—C56—H56A	109.9
C33—C32—H32	119.7	C35—C56—H56B	109.9
C31—C33—C34	122.0 (3)	C56—C35—H35A	109.5
C31—C33—C34A	122.0 (3)	C56—C35—H35B	109.5
C32—C33—C31	116.4 (3)	C56—C35—H35C	109.5
C32—C33—C34	121.5 (3)	H35A—C35—H35B	109.5
C32—C33—C34A	121.5 (3)	H35A—C35—H35C	109.5
C33—C34—H34	109.2	H35B—C35—H35C	109.5

Symmetry codes: (i) −x+1, −y+2, −z+1; (ii) −x+2, −y+1, −z+2.

Selected geometric parameters (Å, °) for the Co coordination sphere in 1.7EtOH.5H₂O and 2.EtOH.nH₂O top

1.7EtOH.5H₂O			2.EtOH.nH₂O
			100 K	275 K	315 K
			(n = 5)	(n = 5)	(n = 3)
Co1—O1	1.907 (3)	Co1—O1	1.863 (3)	1.860 (2)	1.924 (3)
Co1—O2	1.891 (3)	Co1—O2	1.880 (3)	1.865 (2)	1.906 (3)
Co1—O3	1.854 (3)	Co1—O3	1.905 (2)	1.893 (2)	1.934 (3)
Co1—O4	1.884 (3)	Co1—O4	1.917 (2)	1.912 (2)	1.967 (3)
Co1—N1	1.953 (4)	Co1—N1	1.941 (3)	1.953 (2)	2.012 (3)
Co1—N2ⁱ	1.964 (3)	Co1—N3	1.955 (3)	1.960 (3)	2.010 (4)

O3—Co1—O2	87.67 (11)	O1—Co1—O2	88.39 (11)	87.35 (10)	87.26 (13)
O3—Co1—O1	87.02 (12)	O1—Co1—O3	88.19 (11)	88.02 (10)	92.27 (14)
O3—Co1—O4	87.97 (12)	O1—Co1—O4	91.63 (12)	91.56 (11)	87.97 (13)
O3—Co1—N1	87.73 (13)	O1—Co1—N1	88.40 (11)	88.70 (10)	178.91 (13)
O3—Co1—N2ⁱ	178.92 (15)	O1—Co1—N3	178.52 (11)	178.52 (11)	85.85 (13)
O2—Co1—O1	85.29 (11)	O2—Co1—O3	175.44 (11)	174.26 (10)	171.87 (13)
O2—Co1—N1	174.65 (12)	O2—Co1—O4	90.99 (11)	91.60 (10)	91.89 (13)
O2—Co1—N2ⁱ	92.60 (13)	O2—Co1—N1	90.96 (11)	90.98 (11)	91.58 (13)
O1—Co1—N1	91.75 (14)	O2—Co1—N3	92.99 (11)	94.11 (11)	95.19 (13)
O1—Co1—N2ⁱ	94.05 (14)	O3—Co1—O4	86.09 (10)	85.13 (10)	84.08 (11)
O4—Co1—O2	89.55 (12)	O3—Co1—N1	91.96 (11)	92.27 (10)	92.48 (12)
O4—Co1—O1	172.94 (11)	O3—Co1—N3	90.46 (11)	90.54 (11)	91.74 (13)
O4—Co1—N1	93.01 (15)	O4—Co1—N1	178.05 (11)	177.37 (10)	176.53 (11)
O4—Co1—N2ⁱ	90.99 (14)	O4—Co1—N3	88.89 (12)	88.62 (11)	88.04 (14)
N1—Co1—N2ⁱ	92.05 (14)	N1—Co1—N3	91.04 (12)	91.06 (11)	91.66 (13)

Symmetry code: (i) x, -y+1/2, z-1/2.

Selected bond lengths (Å) for the dioxolene ligands in 1.2EtOH.15H₂O and 2.EtOH.nH₂O top

1.7EtOH.5H₂O			2.EtOH.nH₂O
			100 K	275 K	315 K
			(n = 5)	(n = 5)	(n = 3)
O1—C1	1.313 (4)	O1—C2	1.343 (4)	1.333 (4)	1.330 (5)
O1—C2	1.316 (4)	O2—C1	1.341 (4)	1.326 (4)	1.328 (5)
O3—C15	1.338 (5)	O3—C16	1.307 (4)	1.294 (3)	1.303 (4)
O4—C16	1.356 (5)	O4—C15	1.305 (4)	1.289 (4)	1.298 (5)
C1—C2	1.441 (5)	C1—C2	1.423 (5)	1.399 (5)	1.434 (6)
C3—C2	1.438 (5)	C1—C6	1.397 (5)	1.379 (5)	1.384 (6)
C4—C3	1.369 (5)	C2—C3	1.408 (5)	1.387 (5)	1.410 (6)
C4—C5	1.432 (5)	C3—C4	1.405 (5)	1.387 (5)	1.387 (6)
C6—C5	1.371 (5)	C4—C5	1.419 (5)	1.386 (5)	1.413 (7)
C1—C6	1.394 (5)	C5—C6	1.391 (5)	1.382 (5)	1.386 (7)
C15—C16	1.408 (5)	C15—C16	1.447 (5)	1.434 (4)	1.443 (5)
C16—C17	1.386 (6)	C15—C20	1.406 (4)	1.391 (4)	1.409 (6)
C17—C18	1.406 (6)	C16—C17	1.427 (4)	1.404 (4)	1.418 (5)
C19—C18	1.398 (6)	C17—C18	1.388 (4)	1.364 (5)	1.375 (6)
C20—C19	1.405 (6)	C18—C19	1.418 (5)	1.403 (5)	1.416 (7)
C15—C20	1.415 (5)	C19—C20	1.380 (5)	1.361 (5)	1.361 (7)

The distances within dioxolene are indicative of the oxidation state of the ligand, e.g. the average C—O distance for semiquinone is 1.285 (13) Å, while for catecholate, this value should be close to 1.355 (15) Å (Mulyana et al., 2010).

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Structural investigation of one- and two-dimensional coordination polymers based on cobalt–bis­(dioxolene) units and 1-hy­droxy-1,2,4,5-tetra­kis­(pyridin-4-yl)cyclo­hexa­ne

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Structural investigation of one- and two-dimensional coordination polymers based on cobalt–bis(dioxolene) units and 1-hydroxy-1,2,4,5-tetrakis(pyridin-4-yl)cyclohexane