Literature DB >> 25844191

Crystal structure of (18-crown-6)potassium(I) [(1,2,3,4,5-η)-cyclo-hepta-dien-yl][(1,2,3-η)-cyclo-hepta-trien-yl]cobalt(I).

William W Brennessel1, John E Ellis2.   

Abstract

The reaction of bis-(anthracene)cobaltate(-I) with excess cyclo-hepta-triene, C7H8, resulted in a new 18-electron cobaltate containing two different seven-membered ring ligands, based on single-crystal X-ray diffraction. The asymmetric unit of this structure contains two independent cation-anion pairs of the title complex, [K(18-crown-6)][Co(η(3)-C7H7)(η(5)-C7H9)], where 18-crown-6 stands for 1,4,7,10,13,16-hexa-oxa-cyclo-octa-decane (C12H24O6), in general positions and well separated. Each (18-crown-6)potassium cation is in contact with the η(3)-coordinating ligand of one cobaltate complex. Each η(3)-coordinating ligand behaves as an allylic anion whose exo-diene moiety is bent away from the allylic plane, and thus is not involved directly in the bonding. The metal-coordinating portions of the anionic η(5) ligands are planar and one of these ligands is modeled as disordered over two positions, with occupancy ratio 0.699 (5):0.301 (5), such that one orientation is rotated by one carbon atom with respect to the other. The diffraction intensities were integrated according to non-merohedral twin law [-1 0 0/0 -1 0/0.064 0 1], a 180° rotation about reciprocal lattice axis [001], and the masses of the twin domains refined to equal amounts. As both ligands are formally coordinated as anions, the cobalt atom is best considered to be Co(I). This compound is of inter-est as the first to possess cyclo-hepta-trienyl and cyclo-hepta-dienyl ligands in an anionic metal complex.

Entities:  

Keywords:  18-crown-6; cobalt(I); crystal structure; cyclo­hepta­dien­yl; cyclo­hepta­trien­yl; hexa­oxa­cyclo­octa­deca­ne

Year:  2015        PMID： 25844191      PMCID： PMC4350718          DOI： 10.1107/S2056989015003151

Source DB:  PubMed          Journal:  Acta Crystallogr E Crystallogr Commun


Chemical context

To date there is only one crystal structure reported of a homoleptic cyclo­hepta­triene (CHT) transition metal complex, Zr(η6-C7H8)2 (Green & Walker, 1989 ▸), presumably because such mol­ecules tend to isomerize. In the case of this zirconium species, room-temperature syntheses produced a mixture of it and its hydrogen-migrated isomer Zr(η7-C7H7)(η5-C7H9). For the titanium analog, although the homoleptic CHT complex was initially observed by NMR, no crystals were obtained, and it readily isomerized. Metal vapor co-condensation reactions of titanium and iron with CHT also led to the isomerized forms (Timms & Turney, 1976 ▸; Blackborow et al., 1976 ▸). Co-condensation of molybdenum atoms with CHT resulted in Mo(η6-C7H8)2, which could be isolated at room temperature, but was observed to isomerize to Mo(η7-C7H7)(η5-C7H9) with a half-life of ca 200 h (Green et al., 1989 ▸). Given the tendency for homoleptic CHT complexes to isomerize, we decided to investigate whether this would occur in the late transition metal low-valent cobalt system. The 18-electron anionic precursor bis­(anthracene)cobaltate(−I) was chosen because it had been demonstrated that the anthracene ligands are quite labile (Brennessel et al., 2002 ▸; Brennessel & Ellis, 2012 ▸). Under an argon atmosphere, excess CHT was introduced dropwise to a cold tetra­hydro­furan solution of bis­(anthracene)cobaltate(−I). Red–brown single crystals of the isolated product suitable for an X-ray diffraction experiment revealed a new 18-electron cobalt complex anion containing two different cyclic ligands, [Co(η3-C7H7)(η5-C7H9)]−, which confirmed that isomerization had occurred and that both anthracene ligands had been displaced. As no spectroscopy had been performed, it is unknown if an anionic inter­mediate like ‘[Co(η-C7H8)2]−’ was initially formed, and if formed, whether it had any lifetime in cold and/or room-temperature solutions.

Structural commentary

There are two independent contact ion pairs of [K(18-crown-6)][Co(η3-C7H7)(η5-C7H9)], (I), in the asymmetric unit (Figs. 1 ▸ and 2 ▸). The potassium cations are complexed by 18-crown-6 cyclic ethers and are in contact with carbon atoms of the η3-coordinating ligands of the cobalt anions, with K⋯C distances ranging from 3.207 (3) to 3.538 (4) Å. The longest K⋯C distance is well within the sum of the van der Waals radii for potassium and carbon of 4.45 Å (Bondi, 1964 ▸). The C7H7 ligands are bonded η3 to the cobalt atoms, and their Co—C and C C bond lengths are consistent with their formulations as anionic allylic ligands with exo-diene moieties, i.e., η3-cyclo­hepta­trienyl ligands (see Table 1 ▸). Especially noteworthy are the lengths of the double bonds in the exo-diene portions, which are normal for C=C bonds and show that the exo-diene moieties are independent of the allylic coordination to the metal centers. The Co—C bond lengths have the typical long–short–long pattern seen in other η3-cyclo­hepta­trienyl transition metal species (Table 2 ▸ ▸), and the exo-diene portions of these ligands are essentially planar and are bent away from the plane of the allylic regions by 28.0 (4) and 27.2 (4)°, for anions containing Co1 and Co2, respectively. Inter­estingly, the tropylium cation (CHT+) also has the formula C7H7; however, tropylium as a ligand is aromatic, and thus planar and with similar C C bond lengths. The η5-coordinating ligands are essentially planar in their cobalt-bonded regions with r.m.s. deviations from planarity of 0.050 and 0.051 Å for planes C8–C12 and C22–C26, respectively (see Figs. 1 ▸ and 2 ▸).
Figure 1

Structure of the first independent mol­ecule of (I), with displacement ellipsoids shown at the 50% probability level. H atoms have been omitted. Thin lines indicate the primarily electrostatic inter­actions between the K+ cation and the crown ether and η3 ring.

Figure 2

Structure of the second independent mol­ecule of (I), with displacement ellipsoids shown at the 50% probability level. H atoms and the minor component of the disordered ring have been omitted. Thin lines indicate the primarily electrostatic inter­actions between the K+ cation and the crown ether and η3 ring.

Table 1

Selected bond lengths ()

Co1C21.924(3)Co2C161.918(3)
Co1C12.014(4)Co2C152.005(4)
Co1C92.035(3)Co2C222.045(15)
Co1C112.040(3)Co2C242.046(13)
Co1C122.055(3)Co2C232.092(13)
Co1C102.072(3)Co2C252.113(7)
Co1C82.105(3)Co2C262.150(5)
Co1C32.142(3)C15C161.413(5)
C1C71.430(6)C15C211.468(6)
C1C21.439(6)C15K23.496(3)
C1K13.436(4)C16C171.410(5)
C2C31.420(5)C16K23.362(4)
C2K13.307(3)C17C181.404(5)
C3C41.437(5)C18C191.358(5)
C4C51.353(5)C18K23.411(4)
C4K13.538(4)C19C201.408(6)
C5C61.398(6)C19K23.207(3)
C5K13.346(4)C20C211.375(6)
C6C71.354(6)C20K23.201(4)
C6K13.242(4)C21K23.379(4)
C7K13.295(4)C22C231.425(7)
C8C91.395(4)C22C281.491(9)
C8C141.515(4)C23C241.424(6)
C9C101.415(5)C24C251.421(6)
C10C111.421(5)C25C261.428(7)
C11C121.421(5)C26C271.511(8)
C12C131.502(5)C27C281.532(10)
C13C141.507(5)  
Table 2

Comparison of bond lengths () and fold angles () for selected later transition metal complexes containing 3-cycloheptatrienyl ligands, with numbering according to Fig.3 ▸. Fold angles are defined as the angles between the C1C2C3 (allylic) and C1C3C4C5C6C7 (exo-diene) mean planes.

Bond(I)a (I)b NEFYIIc SEKJOHd SEKJIBe
MC12.014(4)2.005(4)2.287(5)2.252(7)2.244(5)
MC21.924(3)1.918(3)2.147(6)2.113(7)2.124(5)
MC32.142(3)2.186(4)2.213(6)2.230(7)2.244(5)
C1C21.439(6)1.413(5)1.388(8)1.425(11)1.439(8)
C2C31.420(5)1.410(5)1.420(8)1.432(10)1.448(8)
C3C41.437(5)1.404(5)1.446(11)1.468(10)1.459(8)
C4C51.353(5)1.358(5)1.349(12)1.350(10)1.348(8)
C5C61.398(6)1.408(6)1.419(10)1.429(12)1.438(9)
C6C71.354(6)1.375(6)1.338(8)1.358(11)1.342(9)
C7C11.430(6)1.468(6)1.461(8)1.462(10)1.455(8)
      
Fold angle28.0(4)27.2(4)29.635.837.1

Notes: (a) (I), ring C1C7; (b) (I), ring C15C21; (c) [Pd(3-C7H7)(PPh3)2][BF4] (Murahashi et al., 2012 ▸); (d) [AsPh4][Ru(3-C7H7)(CO)3] (Astley et al., 1990 ▸); (e) [AsPh4][Os(3-C7H7)(CO)3] (Astley et al., 1990 ▸).

Figure 3

Numbering scheme used for the η3-cyclo­hepta­trienyl ligands in Table 2 ▸.

With cobalt bound to three (‘all­yl’) and five (‘penta­dien­yl’) carbon atoms of the seven-membered rings as described above, it is thought best to consider the cobalt atom as formally CoI with two anionic ligands. Extended Hückel MO calculations on [Fe(η3-C7H7)(CO)3]− (Hofmann, 1978 ▸), whose structure has been reported (Sepp et al., 1978 ▸), not only demonstrated that there is a preference for the metal to bind through the η3-allylic region of the ligand rather than through the diene segment, but showed that there is more charge localization on the ring for the former conformation over the latter. The exact mechanism of isomerization has not been determined for (I), including whether the hydrogen transfer is intra- or inter­molecular. In one DFT study on selected early transition metal complexes, the mechanism for hydrogen migration was determined to be intra­molecular, and a metal hydride inter­mediate was predicted to be favored over a direct ligand-to-ligand transfer (Herbert et al., 2004 ▸). The same conclusion was reached in kinetic studies on similar molybdenum complexes (Green et al., 1989 ▸). If these studies can be extended to the cobalt system, then it could be proposed that the hydrogen migration occurs via a ‘[CoH(η-C7H7)(η-C7H8)]−’ inter­mediate.

Database survey

As mentioned above, there is exactly one homoleptic CHT structure in the Cambridge Structural Database to date (CSD, Version 5.36, update No. 1, November 2014; Groom & Allen, 2014 ▸), namely Zr(η6-C7H8)2 (Green & Walker, 1989 ▸). All others have been structurally characterized after isomerization, including (I). There are 23 structures containing an η5-cyclo­hepta­dienyl ligand, but only 12 structures containing an η3-cyclo­hepta­trienyl ligand bonded to a single metal atom. Of the latter, just three are anionic; they are of the form [AsPh4][M(CO)3(η3-C7H7)], M = Fe (Sepp et al., 1978 ▸) and M = Ru, Os (Astley et al., 1990 ▸). (I) is the first example of an anionic transition metal complex containing both cyclo­hepta­dienyl and cyclo­hepta­trienyl ligands to be reported.

Synthesis and crystallization

All operations were performed under an atmosphere of 99.5% argon further purified by passage through columns of activated BASF catalyst and mol­ecular sieves. Standard Schlenk techniques were employed for all reactions with a double manifold vacuum (0.01 Torr) line. Solutions were transferred via stainless steel double-ended needles (cannulas) and glass-covered magnetic stir bars were employed. Cyclo­hepta­triene was distilled from Na/K alloy. Excess cyclo­hepta­triene was added dropwise to a deep pinkish-red solution of [K(18-crown-6)(THF)2][Co(η4-C14H10)2] (0.500 g, 0.579 mmol; Brennessel et al., 2002 ▸; Brennessel & Ellis, 2012 ▸) in THF (50 ml, 195 K). The solution was slowly warmed to room temperature, at which point it was deep yellowish brown. After the solvent was removed in vacuo and heptane (70 ml) was added, the slurry was filtered. The product was washed with pentane (20 ml) and dried in vacuo, yielding a blackish-gray solid [0.292 g, 92%, based on cobalt and using the formulation of (I)]. This product was only characterized by single-crystal X-ray diffraction. Red–brown blocks were grown from a pentane-layered THF solution at 273 K.

Refinement

Crystal data, data collection and structure refinement details are summarized in Table 3 ▸. The refinement stalled at R 1 = 0.19, at which point the structure was examined for twinning (Parsons et al., 2003 ▸). Non-merohedral twinning was identified and the data were re-integrated accordingly. Application of twin law [ 0 0 / 0 0 / 0.064 0 1], a 180° rotation about reciprocal lattice direction [001], reduced the R 1 residual to its final value of 0.043 (Table 3 ▸). The mass ratio of the twin components refined to 0.5040 (7):0.4960 (7).
Table 3

Experimental details

Crystal data
Chemical formula[K(C12H24O6)][Co(C7H7)(C7H9)]
M r 546.61
Crystal system, space groupMonoclinic, P21/c
Temperature (K)173
a, b, c ()16.3925(19), 17.225(2), 18.678(2)
()91.6077(19)
V (3)5271.8(11)
Z 8
Radiation typeMo K
(mm1)0.85
Crystal size (mm)0.32 0.24 0.16
 
Data collection
DiffractometerSiemens SMART CCD platform
Absorption correctionMulti-scan (TWINABS; Sheldrick, 2012 ▸)
T min, T max 0.612, 0.746
No. of measured, independent and observed [I > 2(I)] reflections85092, 12058, 9117
R int 0.055
(sin /)max (1)0.649
 
Refinement
R[F 2 > 2(F 2)], wR(F 2), S 0.043, 0.084, 1.00
No. of reflections12058
No. of parameters728
No. of restraints45
H-atom treatmentH atoms treated by a mixture of independent and constrained refinement
max, min (e 3)0.46, 0.47

Computer programs: SMART and SAINT (Bruker, 2003 ▸), SIR97 (Altomare et al., 1999 ▸), SHELXL2014 (Sheldrick, 2015 ▸) and SHELXTL (Sheldrick, 2008 ▸).

The η5-coordinating ligand C8–C14 is modeled as disordered over two positions with site occupancy ratio 0.699 (5):0.301 (5), such that the ethyl linkage is shifted by one carbon atom (see Fig. 4 ▸). Analogous bond lengths and angles between the two positions of the disordered ring were heavily restrained to be similar. Anisotropic displacement parameters for pairs of proximal atoms from the two components of the disorder were constrained to be equivalent (Sheldrick, 2015 ▸).
Figure 4

View of the ring ligand disorder. Displacement ellipsoids are shown at the 50% probability level and H atoms have been omitted. The numbering scheme of the minor component of the disorder was chosen to show the mirror-like symmetry that allows both orientations to fit within essentially the same volume.

H-atom positions of ring-ligand carbon atoms, except those in the minor component of the disorder, were located in a difference map and refined freely. All other H atoms were placed geometrically and treated as riding atoms: methine and sp 2, C—H = 1.00 Å, and methyl­ene, C—H = 0.99 Å, with U iso(H) = 1.2U eq(C). Crystal structure: contains datablock(s) I, global. DOI: 10.1107/S2056989015003151/bh2504sup1.cif Structure factors: contains datablock(s) I. DOI: 10.1107/S2056989015003151/bh2504Isup2.hkl CCDC reference: 1049452 Additional supporting information: crystallographic information; 3D view; checkCIF report
[K(C12H24O6)][Co(C7H7)(C7H9)]F(000) = 2320
Mr = 546.61Dx = 1.377 Mg m−3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
a = 16.3925 (19) ÅCell parameters from 3984 reflections
b = 17.225 (2) Åθ = 2.4–27.4°
c = 18.678 (2) ŵ = 0.85 mm−1
β = 91.6077 (19)°T = 173 K
V = 5271.8 (11) Å3Block, red-brown
Z = 80.32 × 0.24 × 0.16 mm
Siemens SMART CCD platform diffractometer9117 reflections with I > 2σ(I)
Radiation source: normal-focus sealed tubeRint = 0.055
ω scansθmax = 27.5°, θmin = 1.2°
Absorption correction: multi-scan (TWINABS; Sheldrick, 2012)h = −21→21
Tmin = 0.612, Tmax = 0.746k = 0→22
85092 measured reflectionsl = 0→24
12058 independent reflections
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.043Hydrogen site location: mixed
wR(F2) = 0.084H atoms treated by a mixture of independent and constrained refinement
S = 1.00w = 1/[σ2(Fo2) + (0.0271P)2 + 2.3296P] where P = (Fo2 + 2Fc2)/3
12058 reflections(Δ/σ)max = 0.001
728 parametersΔρmax = 0.46 e Å−3
45 restraintsΔρmin = −0.47 e Å−3
Refinement. The structure was integrated and refined as a non-merohedral twin (Parsons et al., 2003). Application of twin law [-1 0 0 / 0 - 1 0 / 0.064 0 1], a 180° rotation about reciprocal lattice [001], reduced the R residual from 19.0% to its final value of 4.3%. The mass ratio of the twin components refined to 0.5039 (7):0.4961 (7).The η5-coordinating ligand C8—C14 is modeled as disordered over two positions, 0.697 (5):0.303 (5), such that the ethyl linkage is shifted by one carbon atom. Analogous bond lengths and angles between the two positions of the disordered ring were heavily restrained to be similar. Anisotropic displacement parameters for pairs of proximal atoms from the two components of the disorder were constrained to be equivalent.H atom positions of ring-ligand carbon atoms, except those in the minor component of the disorder, were refined freely. All other H atoms were placed geometrically and treated as riding atoms: methine and sp2, C—H = 1.00 Å, and methylene, C—H = 0.99 Å, with Uiso(H) = 1.2Ueq(C).
xyzUiso*/UeqOcc. (<1)
Co10.08386 (3)0.87509 (2)0.59699 (2)0.02870 (10)
C10.1495 (3)0.8446 (2)0.5119 (2)0.0510 (11)
H10.172 (3)0.881 (2)0.489 (2)0.078 (14)*
C20.0624 (3)0.8404 (2)0.50036 (18)0.0433 (9)
H20.035 (2)0.867 (2)0.469 (2)0.059 (12)*
C30.0169 (2)0.7864 (2)0.54050 (18)0.0394 (8)
H3−0.039 (2)0.787 (2)0.5341 (19)0.051 (11)*
C40.0432 (2)0.7125 (2)0.56839 (19)0.0443 (9)
H4−0.005 (2)0.688 (2)0.592 (2)0.079 (13)*
C50.1172 (3)0.6777 (2)0.56901 (19)0.0500 (10)
H50.124 (2)0.626 (2)0.590 (2)0.076 (13)*
C60.1922 (3)0.7098 (3)0.5507 (2)0.0585 (12)
H60.242 (3)0.675 (2)0.561 (2)0.088 (15)*
C70.2057 (2)0.7831 (3)0.5275 (2)0.0596 (12)
H70.265 (3)0.800 (2)0.522 (2)0.079 (13)*
C80.15714 (18)0.88005 (18)0.69126 (16)0.0293 (7)
H80.1933 (18)0.8412 (17)0.7021 (15)0.031 (8)*
C90.0752 (2)0.86626 (19)0.70514 (16)0.0326 (7)
H90.0561 (17)0.8191 (17)0.7215 (15)0.030 (8)*
C100.0139 (2)0.9175 (2)0.67898 (17)0.0364 (8)
H10−0.0423 (19)0.9061 (16)0.6853 (15)0.029 (8)*
C110.0287 (2)0.97567 (19)0.62694 (19)0.0391 (8)
H11−0.019 (2)0.9961 (18)0.6036 (17)0.047 (9)*
C120.1052 (2)0.99269 (17)0.59661 (18)0.0357 (7)
H120.101 (2)1.0225 (19)0.5523 (18)0.051 (10)*
C130.1851 (2)1.00884 (19)0.63506 (18)0.0360 (8)
H13A0.1932 (18)1.0645 (18)0.6471 (15)0.034 (8)*
H13B0.229 (2)0.9996 (19)0.604 (2)0.056 (11)*
C140.1941 (2)0.95999 (19)0.70173 (18)0.0330 (7)
H14A0.1658 (17)0.9837 (16)0.7411 (15)0.029 (8)*
H14B0.2494 (18)0.9562 (16)0.7172 (14)0.024 (7)*
Co20.39803 (2)0.38636 (2)0.59565 (2)0.03271 (10)
C150.3302 (2)0.3197 (2)0.52922 (19)0.0440 (9)
H150.276 (2)0.333 (2)0.518 (2)0.067 (12)*
C160.3926 (3)0.3615 (2)0.49555 (17)0.0451 (9)
H160.381 (2)0.402 (2)0.4625 (18)0.054 (10)*
C170.4764 (2)0.3482 (2)0.50970 (19)0.0438 (9)
H170.519 (2)0.3912 (19)0.4897 (18)0.056 (10)*
C180.5157 (2)0.2777 (2)0.52637 (19)0.0439 (9)
H180.579 (2)0.280 (2)0.525 (2)0.069 (12)*
C190.4846 (2)0.2077 (2)0.54489 (18)0.0455 (9)
H190.527 (2)0.162 (2)0.5528 (17)0.057 (11)*
C200.4028 (3)0.1907 (2)0.55977 (19)0.0480 (9)
H200.392 (2)0.1417 (19)0.5780 (17)0.044 (9)*
C210.3370 (3)0.2401 (3)0.5569 (2)0.0549 (11)
H210.291 (2)0.224 (2)0.572 (2)0.063 (13)*
C220.3724 (5)0.5020 (8)0.6053 (8)0.0308 (11)0.699 (5)
H220.37230.53030.55850.037*0.699 (5)
C230.4523 (5)0.4885 (7)0.6346 (8)0.031 (2)0.699 (5)
H230.49420.52450.62420.038*0.699 (5)
C240.4724 (5)0.4234 (9)0.6786 (8)0.0380 (13)0.699 (5)
H240.52860.41500.69000.046*0.699 (5)
C250.4159 (4)0.3698 (5)0.7071 (4)0.0332 (15)0.699 (5)
H250.43450.32710.73520.040*0.699 (5)
C260.3307 (3)0.3810 (3)0.6927 (3)0.0344 (11)0.699 (5)
H260.29490.33460.69860.041*0.699 (5)
C270.2936 (6)0.4589 (6)0.7100 (3)0.0303 (12)0.699 (5)
H27A0.32410.48250.75100.036*0.699 (5)
H27B0.23630.45150.72400.036*0.699 (5)
C280.2960 (3)0.5137 (3)0.6455 (3)0.0335 (10)0.699 (5)
H28A0.24810.50380.61330.040*0.699 (5)
H28B0.29310.56810.66210.040*0.699 (5)
C22'0.4013 (10)0.3665 (13)0.6930 (10)0.0332 (15)0.301 (5)
H22'0.42120.31320.70560.040*0.301 (5)
C23'0.4652 (10)0.422 (2)0.6851 (19)0.0380 (13)0.301 (5)
H23'0.51180.42150.71650.046*0.301 (5)
C24'0.4570 (11)0.4773 (19)0.629 (2)0.031 (2)0.301 (5)
H24'0.50620.49770.61050.038*0.301 (5)
C25'0.3825 (11)0.506 (2)0.5966 (19)0.0308 (11)0.301 (5)
H25'0.38340.54520.56130.037*0.301 (5)
C26'0.3069 (6)0.4736 (6)0.6182 (5)0.0335 (10)0.301 (5)
H26C0.25920.47810.58390.040*0.301 (5)
C27'0.2893 (16)0.4648 (14)0.6962 (8)0.0303 (12)0.301 (5)
H27C0.22970.46780.70280.036*0.301 (5)
H27D0.31540.50780.72360.036*0.301 (5)
C28'0.3216 (8)0.3867 (7)0.7254 (6)0.0344 (11)0.301 (5)
H28C0.32870.38990.77810.041*0.301 (5)
H28D0.28120.34540.71420.041*0.301 (5)
K10.11102 (4)0.69805 (3)0.39075 (3)0.02821 (14)
O10.21703 (13)0.79524 (13)0.31156 (12)0.0361 (5)
C290.1870 (2)0.87284 (18)0.3082 (2)0.0439 (8)
H29A0.22470.90580.28090.053*
H29B0.18340.89440.35710.053*
C300.1046 (2)0.87240 (18)0.27208 (18)0.0433 (8)
H30A0.08540.92630.26410.052*
H30B0.10710.84610.22510.052*
O20.05022 (13)0.83223 (12)0.31708 (10)0.0332 (5)
C31−0.0317 (2)0.83326 (19)0.28937 (18)0.0409 (8)
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H32B−0.14170.79190.32250.049*
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H33B−0.10120.67660.43290.051*
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H34B−0.07490.56740.32090.054*
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H35B−0.00280.45830.41970.062*
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H36B0.13420.43960.43930.060*
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H37B0.24530.56790.48090.051*
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C24—C251.421 (6)C46—H46B0.9900
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C25—C261.428 (7)C47—C481.488 (5)
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C26—C271.511 (8)C47—H47B0.9900
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C27—C281.532 (10)C48—H48A0.9900
C27—H27A0.9900C48—H48B0.9900
C27—H27B0.9900O11—C491.419 (4)
C28—H28A0.9900C49—C501.487 (5)
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C23'—C24'1.428 (9)C50—H50B0.9900
C23'—H23'0.9500O12—C511.422 (4)
C24'—C25'1.430 (9)C51—C521.485 (5)
C24'—H24'0.9500C51—H51A0.9900
C25'—C26'1.424 (10)C51—H51B0.9900
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C2—Co1—C9153.16 (15)O4—K1—O559.59 (6)
C1—Co1—C9144.86 (17)O6—K1—O558.11 (6)
C2—Co1—C11116.74 (15)O2—K1—O5154.03 (7)
C1—Co1—C11133.54 (17)O1—K1—O5111.53 (6)
C9—Co1—C1175.37 (14)O3—K1—O5113.71 (6)
C2—Co1—C12109.21 (14)O4—K1—C6101.77 (11)
C1—Co1—C1299.20 (15)O6—K1—C671.64 (9)
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C11—Co1—C1240.60 (13)O1—K1—C6101.57 (11)
C2—Co1—C10135.42 (16)O3—K1—C6131.52 (9)
C1—Co1—C10173.91 (17)O5—K1—C683.19 (10)
C9—Co1—C1040.30 (13)O4—K1—C7123.43 (10)
C11—Co1—C1040.43 (14)O6—K1—C772.30 (9)
C12—Co1—C1075.68 (14)O2—K1—C799.46 (11)
C2—Co1—C8151.90 (15)O1—K1—C781.99 (10)
C1—Co1—C8111.47 (16)O3—K1—C7130.41 (9)
C9—Co1—C839.34 (12)O5—K1—C7103.05 (11)
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C12—Co1—C882.53 (13)O4—K1—C2109.94 (9)
C10—Co1—C871.48 (13)O6—K1—C2116.23 (9)
C2—Co1—C340.45 (15)O2—K1—C267.10 (7)
C1—Co1—C372.70 (14)O1—K1—C292.66 (8)
C9—Co1—C3112.76 (14)O3—K1—C284.82 (8)
C11—Co1—C3121.05 (13)O5—K1—C2138.81 (8)
C12—Co1—C3141.81 (14)C6—K1—C258.85 (10)
C10—Co1—C3109.20 (13)C7—K1—C246.11 (11)
C8—Co1—C3135.52 (13)O4—K1—C579.94 (9)
C7—C1—C2128.7 (4)O6—K1—C591.46 (9)
C7—C1—Co1112.8 (3)O2—K1—C5124.37 (8)
C2—C1—Co165.3 (2)O1—K1—C5125.07 (9)
C7—C1—K172.2 (2)O3—K1—C5109.88 (9)
C2—C1—K172.7 (2)O5—K1—C581.36 (8)
Co1—C1—K1128.27 (15)C6—K1—C524.44 (10)
C7—C1—H1111 (3)C7—K1—C543.50 (11)
C2—C1—H1114 (3)C2—K1—C557.50 (9)
Co1—C1—H1117 (3)O4—K1—C1127.02 (8)
K1—C1—H1107 (3)O6—K1—C191.69 (9)
C3—C2—C1119.1 (4)O2—K1—C177.15 (9)
C3—C2—Co178.0 (2)O1—K1—C178.89 (8)
C1—C2—Co171.9 (2)O3—K1—C1108.74 (9)
C3—C2—K188.8 (2)O5—K1—C1126.92 (10)
C1—C2—K182.8 (2)C6—K1—C144.31 (12)
Co1—C2—K1140.36 (17)C7—K1—C124.41 (11)
C3—C2—H2116 (3)C2—K1—C124.54 (10)
C1—C2—H2125 (3)C5—K1—C154.68 (9)
Co1—C2—H2123 (3)O4—K1—C475.23 (8)
K1—C2—H296 (2)O6—K1—C4113.25 (8)
C2—C3—C4128.0 (3)O2—K1—C4106.28 (8)
C2—C3—Co161.50 (19)O1—K1—C4131.02 (7)
C4—C3—Co1108.0 (2)O3—K1—C489.20 (8)
C2—C3—H3117 (2)O5—K1—C497.64 (7)
C4—C3—H3111 (2)C6—K1—C442.52 (10)
Co1—C3—H3123 (2)C7—K1—C452.78 (10)
C5—C4—C3130.9 (4)C2—K1—C443.91 (8)
C5—C4—K170.8 (2)C5—K1—C422.45 (9)
C3—C4—K179.7 (2)C1—K1—C452.22 (8)
C5—C4—H4121 (2)C40—O1—C29112.5 (3)
C3—C4—H4108 (2)C40—O1—K1109.87 (18)
K1—C4—H4131 (2)C29—O1—K1111.03 (17)
C4—C5—C6128.1 (4)O1—C29—C30108.8 (3)
C4—C5—K186.7 (2)O1—C29—H29A109.9
C6—C5—K173.6 (2)C30—C29—H29A109.9
C4—C5—H5119 (2)O1—C29—H29B109.9
C6—C5—H5112 (2)C30—C29—H29B109.9
K1—C5—H5120 (2)H29A—C29—H29B108.3
C7—C6—C5126.8 (4)O2—C30—C29108.1 (2)
C7—C6—K180.2 (2)O2—C30—H30A110.1
C5—C6—K182.0 (2)C29—C30—H30A110.1
C7—C6—H6118 (2)O2—C30—H30B110.1
C5—C6—H6115 (2)C29—C30—H30B110.1
K1—C6—H6116 (2)H30A—C30—H30B108.4
C6—C7—C1130.2 (4)C30—O2—C31112.3 (2)
C6—C7—K175.9 (2)C30—O2—K1117.54 (18)
C1—C7—K183.3 (2)C31—O2—K1119.83 (19)
C6—C7—H7117 (2)O2—C31—C32108.6 (3)
C1—C7—H7112 (2)O2—C31—H31A110.0
K1—C7—H7119 (2)C32—C31—H31A110.0
C9—C8—C14121.0 (3)O2—C31—H31B110.0
C9—C8—Co167.60 (18)C32—C31—H31B110.0
C14—C8—Co1111.2 (2)H31A—C31—H31B108.3
C9—C8—H8117.1 (18)O3—C32—C31108.5 (3)
C14—C8—H8112.5 (19)O3—C32—H32A110.0
Co1—C8—H8120.5 (18)C31—C32—H32A110.0
C8—C9—C10120.6 (3)O3—C32—H32B110.0
C8—C9—Co173.07 (18)C31—C32—H32B110.0
C10—C9—Co171.29 (18)H32A—C32—H32B108.4
C8—C9—H9123.2 (18)C32—O3—C33113.1 (2)
C10—C9—H9114.6 (18)C32—O3—K1110.55 (17)
Co1—C9—H9115.3 (17)C33—O3—K1108.24 (17)
C9—C10—C11122.9 (3)O3—C33—C34107.5 (3)
C9—C10—Co168.42 (18)O3—C33—H33A110.2
C11—C10—Co168.56 (19)C34—C33—H33A110.2
C9—C10—H10120.6 (18)O3—C33—H33B110.2
C11—C10—H10114.5 (17)C34—C33—H33B110.2
Co1—C10—H10125.2 (17)H33A—C33—H33B108.5
C12—C11—C10126.0 (3)O4—C34—C33108.7 (3)
C12—C11—Co170.29 (18)O4—C34—H34A109.9
C10—C11—Co171.00 (19)C33—C34—H34A109.9
C12—C11—H11118 (2)O4—C34—H34B109.9
C10—C11—H11115 (2)C33—C34—H34B109.9
Co1—C11—H11124 (2)H34A—C34—H34B108.3
C11—C12—C13128.0 (3)C34—O4—C35112.5 (3)
C11—C12—Co169.12 (18)C34—O4—K1117.73 (18)
C13—C12—Co1109.1 (2)C35—O4—K1116.62 (18)
C11—C12—H12114 (2)O4—C35—C36108.9 (3)
C13—C12—H12110 (2)O4—C35—H35A109.9
Co1—C12—H12121.0 (19)C36—C35—H35A109.9
C12—C13—C14110.9 (3)O4—C35—H35B109.9
C12—C13—H13A113.4 (18)C36—C35—H35B109.9
C14—C13—H13A110.0 (17)H35A—C35—H35B108.3
C12—C13—H13B110 (2)O5—C36—C35109.8 (3)
C14—C13—H13B111 (2)O5—C36—H36A109.7
H13A—C13—H13B102 (3)C35—C36—H36A109.7
C13—C14—C8111.8 (3)O5—C36—H36B109.7
C13—C14—H14A110.7 (17)C35—C36—H36B109.7
C8—C14—H14A106.4 (17)H36A—C36—H36B108.2
C13—C14—H14B111.2 (17)C36—O5—C37112.6 (3)
C8—C14—H14B110.7 (17)C36—O5—K1108.31 (17)
H14A—C14—H14B106 (2)C37—O5—K1106.98 (18)
C22'—Co2—C16156.4 (7)O5—C37—C38108.8 (3)
C22'—Co2—C24'80.5 (9)O5—C37—H37A109.9
C16—Co2—C24'120.1 (10)C38—C37—H37A109.9
C22'—Co2—C15120.2 (8)O5—C37—H37B109.9
C16—Co2—C1542.17 (16)C38—C37—H37B109.9
C24'—Co2—C15157.8 (8)H37A—C37—H37B108.3
C16—Co2—C22107.4 (4)O6—C38—C37108.0 (3)
C15—Co2—C22120.0 (4)O6—C38—H38A110.1
C16—Co2—C24144.9 (4)C37—C38—H38A110.1
C15—Co2—C24162.9 (4)O6—C38—H38B110.1
C22—Co2—C2475.5 (5)C37—C38—H38B110.1
C22'—Co2—C23'42.2 (6)H38A—C38—H38B108.4
C16—Co2—C23'149.7 (7)C38—O6—C39112.7 (2)
C24'—Co2—C23'41.7 (6)C38—O6—K1120.47 (18)
C15—Co2—C23'160.5 (8)C39—O6—K1117.74 (17)
C22'—Co2—C25'100.1 (10)O6—C39—C40107.9 (3)
C16—Co2—C25'103.2 (10)O6—C39—H39A110.1
C24'—Co2—C25'41.7 (6)C40—C39—H39A110.1
C15—Co2—C25'120.5 (9)O6—C39—H39B110.1
C23'—Co2—C25'76.3 (12)C40—C39—H39B110.1
C16—Co2—C23122.3 (4)H39A—C39—H39B108.4
C15—Co2—C23156.9 (3)O1—C40—C39108.9 (3)
C22—Co2—C2340.3 (3)O1—C40—H40A109.9
C24—Co2—C2340.2 (3)C39—C40—H40A109.9
C16—Co2—C25158.6 (2)O1—C40—H40B109.9
C15—Co2—C25126.2 (3)C39—C40—H40B109.9
C22—Co2—C2593.9 (4)H40A—C40—H40B108.3
C24—Co2—C2539.9 (2)O7—K2—O9117.72 (7)
C23—Co2—C2574.1 (3)O7—K2—O11117.43 (7)
C16—Co2—C26143.25 (19)O9—K2—O11116.98 (7)
C15—Co2—C26102.01 (18)O7—K2—O858.82 (6)
C22—Co2—C2681.7 (3)O9—K2—O858.94 (6)
C24—Co2—C2671.6 (3)O11—K2—O8150.02 (7)
C23—Co2—C2688.1 (3)O7—K2—O10153.45 (7)
C25—Co2—C2639.13 (19)O9—K2—O1058.17 (6)
C22'—Co2—C26'86.5 (5)O11—K2—O1058.82 (6)
C16—Co2—C26'109.3 (3)O8—K2—O10109.87 (7)
C24'—Co2—C26'73.6 (8)O7—K2—O1258.92 (6)
C15—Co2—C26'98.3 (3)O9—K2—O12157.17 (7)
C23'—Co2—C26'89.6 (9)O11—K2—O1258.77 (6)
C25'—Co2—C26'39.2 (4)O8—K2—O12112.15 (7)
C16—C15—C21125.7 (3)O10—K2—O12113.44 (7)
C16—C15—Co265.6 (2)O7—K2—C20126.27 (8)
C21—C15—Co2106.4 (3)O9—K2—C2088.19 (10)
C16—C15—K272.9 (2)O11—K2—C2082.78 (8)
C21—C15—K273.3 (2)O8—K2—C20124.69 (9)
Co2—C15—K2127.35 (15)O10—K2—C2080.25 (8)
C16—C15—H15118 (2)O12—K2—C20112.20 (9)
C21—C15—H15112 (2)O7—K2—C19109.48 (9)
Co2—C15—H15120 (2)O9—K2—C19113.56 (9)
K2—C15—H15107 (2)O11—K2—C1972.73 (8)
C17—C16—C15123.2 (3)O8—K2—C19137.22 (8)
C17—C16—Co280.5 (2)O10—K2—C1994.75 (8)
C15—C16—Co272.2 (2)O12—K2—C1987.36 (8)
C17—C16—K286.5 (2)C20—K2—C1925.38 (10)
C15—C16—K283.5 (2)O7—K2—C1672.91 (8)
Co2—C16—K2139.18 (16)O9—K2—C1694.65 (9)
C17—C16—H16115 (2)O11—K2—C16128.96 (8)
C15—C16—H16122 (2)O8—K2—C1680.16 (8)
Co2—C16—H16118 (2)O10—K2—C16131.61 (8)
K2—C16—H16102 (2)O12—K2—C16104.74 (8)
C18—C17—C16128.3 (4)C20—K2—C1657.88 (9)
C18—C17—Co2111.9 (3)C19—K2—C1657.69 (9)
C16—C17—Co259.95 (19)O7—K2—C21117.55 (9)
C18—C17—H17111.9 (18)O9—K2—C2172.39 (9)
C16—C17—H17116.8 (18)O11—K2—C21105.88 (9)
Co2—C17—H17116.1 (18)O8—K2—C21100.79 (9)
C19—C18—C17130.6 (4)O10—K2—C2187.24 (9)
C19—C18—K269.9 (2)O12—K2—C21130.20 (9)
C17—C18—K284.6 (2)C20—K2—C2123.92 (10)
C19—C18—H18115 (2)C19—K2—C2144.53 (10)
C17—C18—H18114 (2)C16—K2—C2144.71 (10)
K2—C18—H18123 (2)O7—K2—C1886.21 (8)
C18—C19—C20126.9 (4)O9—K2—C18125.87 (8)
C18—C19—K286.7 (2)O11—K2—C1885.43 (8)
C20—C19—K277.1 (2)O8—K2—C18122.02 (8)
C18—C19—H19116.7 (19)O10—K2—C18118.10 (8)
C20—C19—H19116.1 (19)O12—K2—C1876.96 (8)
K2—C19—H19112.7 (18)C20—K2—C1843.81 (10)
C21—C20—C19128.0 (4)C19—K2—C1823.42 (9)
C21—C20—K285.3 (2)C16—K2—C1843.92 (9)
C19—C20—K277.5 (2)C21—K2—C1853.75 (10)
C21—C20—H20114 (2)O7—K2—C1594.16 (8)
C19—C20—H20117 (2)O9—K2—C1575.37 (8)
K2—C20—H20116 (2)O11—K2—C15127.23 (8)
C20—C21—C15130.0 (4)O8—K2—C1582.05 (8)
C20—C21—K270.8 (2)O10—K2—C15108.57 (8)
C15—C21—K282.2 (2)O12—K2—C15126.18 (8)
C20—C21—H21119 (3)C20—K2—C1544.99 (9)
C15—C21—H21111 (3)C19—K2—C1556.64 (9)
K2—C21—H21122 (3)C16—K2—C1523.68 (9)
C23—C22—C28127.2 (10)C21—K2—C1524.58 (10)
C23—C22—Co271.6 (7)C18—K2—C1553.83 (9)
C28—C22—Co2110.7 (6)C41—O7—C52112.1 (3)
C23—C22—H22113.2C41—O7—K2118.45 (18)
C28—C22—H22113.2C52—O7—K2118.42 (19)
Co2—C22—H22113.2O7—C41—C42108.8 (3)
C24—C23—C22123.1 (8)O7—C41—H41A109.9
C24—C23—Co268.2 (7)C42—C41—H41A109.9
C22—C23—Co268.1 (7)O7—C41—H41B109.9
C24—C23—H23118.4C42—C41—H41B109.9
C22—C23—H23118.4H41A—C41—H41B108.3
Co2—C23—H23141.4O8—C42—C41109.3 (3)
C25—C24—C23125.8 (8)O8—C42—H42A109.8
C25—C24—Co272.5 (5)C41—C42—H42A109.8
C23—C24—Co271.6 (7)O8—C42—H42B109.8
C25—C24—H24117.1C41—C42—H42B109.8
C23—C24—H24117.1H42A—C42—H42B108.3
Co2—C24—H24132.5C42—O8—C43112.6 (3)
C24—C25—C26119.1 (6)C42—O8—K2112.13 (18)
C24—C25—Co267.5 (6)C43—O8—K2109.72 (18)
C26—C25—Co271.9 (4)O8—C43—C44108.8 (3)
C24—C25—H25120.5O8—C43—H43A109.9
C26—C25—H25120.5C44—C43—H43A109.9
Co2—C25—H25133.2O8—C43—H43B109.9
C25—C26—C27118.5 (6)C44—C43—H43B109.9
C25—C26—Co269.0 (4)H43A—C43—H43B108.3
C27—C26—Co2111.2 (4)O9—C44—C43108.1 (3)
C25—C26—H26116.4O9—C44—H44A110.1
C27—C26—H26116.4C43—C44—H44A110.1
Co2—C26—H26116.4O9—C44—H44B110.1
C26—C27—C28111.1 (4)C43—C44—H44B110.1
C26—C27—H27A109.4H44A—C44—H44B108.4
C28—C27—H27A109.4C45—O9—C44112.8 (3)
C26—C27—H27B109.4C45—O9—K2118.99 (18)
C28—C27—H27B109.4C44—O9—K2117.67 (18)
H27A—C27—H27B108.0O9—C45—C46108.8 (3)
C22—C28—C27110.7 (5)O9—C45—H45A109.9
C22—C28—H28A109.5C46—C45—H45A109.9
C27—C28—H28A109.5O9—C45—H45B109.9
C22—C28—H28B109.5C46—C45—H45B109.9
C27—C28—H28B109.5H45A—C45—H45B108.3
H28A—C28—H28B108.1O10—C46—C45108.4 (3)
C23'—C22'—C28'122.7 (15)O10—C46—H46A110.0
C23'—C22'—Co277.1 (15)C45—C46—H46A110.0
C28'—C22'—Co2110.6 (9)O10—C46—H46B110.0
C23'—C22'—H22'113.6C45—C46—H46B110.0
C28'—C22'—H22'113.6H46A—C46—H46B108.4
Co2—C22'—H22'113.6C47—O10—C46113.4 (3)
C22'—C23'—C24'118.0 (16)C47—O10—K2112.57 (18)
C22'—C23'—Co260.7 (12)C46—O10—K2108.41 (18)
C24'—C23'—Co264.1 (16)O10—C47—C48108.3 (3)
C22'—C23'—H23'121.0O10—C47—H47A110.0
C24'—C23'—H23'121.0C48—C47—H47A110.0
Co2—C23'—H23'154.0O10—C47—H47B110.0
C23'—C24'—C25'126.8 (17)C48—C47—H47B110.0
C23'—C24'—Co274.2 (16)H47A—C47—H47B108.4
C25'—C24'—Co274.2 (18)O11—C48—C47108.4 (3)
C23'—C24'—H24'116.6O11—C48—H48A110.0
C25'—C24'—H24'116.6C47—C48—H48A110.0
Co2—C24'—H24'127.4O11—C48—H48B110.0
C26'—C25'—C24'119.3 (12)C47—C48—H48B110.0
C26'—C25'—Co274.1 (13)H48A—C48—H48B108.4
C24'—C25'—Co264.1 (16)C48—O11—C49112.8 (3)
C26'—C25'—H25'120.3C48—O11—K2115.52 (18)
C24'—C25'—H25'120.3C49—O11—K2117.40 (18)
Co2—C25'—H25'134.7O11—C49—C50108.8 (3)
C25'—C26'—C27'120.4 (14)O11—C49—H49A109.9
C25'—C26'—Co266.7 (15)C50—C49—H49A109.9
C27'—C26'—Co2105.7 (6)O11—C49—H49B109.9
C25'—C26'—H26C117.4C50—C49—H49B109.9
C27'—C26'—H26C117.4H49A—C49—H49B108.3
Co2—C26'—H26C117.4O12—C50—C49108.3 (3)
C26'—C27'—C28'111.0 (9)O12—C50—H50A110.0
C26'—C27'—H27C109.4C49—C50—H50A110.0
C28'—C27'—H27C109.4O12—C50—H50B110.0
C26'—C27'—H27D109.4C49—C50—H50B110.0
C28'—C27'—H27D109.4H50A—C50—H50B108.4
H27C—C27'—H27D108.0C51—O12—C50113.4 (2)
C22'—C28'—C27'110.8 (9)C51—O12—K2106.40 (18)
C22'—C28'—H28C109.5C50—O12—K2108.45 (18)
C27'—C28'—H28C109.5O12—C51—C52108.0 (3)
C22'—C28'—H28D109.5O12—C51—H51A110.1
C27'—C28'—H28D109.5C52—C51—H51A110.1
H28C—C28'—H28D108.1O12—C51—H51B110.1
O4—K1—O6117.70 (7)C52—C51—H51B110.1
O4—K1—O2116.76 (7)H51A—C51—H51B108.4
O6—K1—O2118.44 (7)O7—C52—C51108.6 (3)
O4—K1—O1153.61 (7)O7—C52—H52A110.0
O6—K1—O159.43 (6)C51—C52—H52A110.0
O2—K1—O159.01 (6)O7—C52—H52B110.0
O4—K1—O359.05 (7)C51—C52—H52B110.0
O6—K1—O3156.35 (7)H52A—C52—H52B108.3
O2—K1—O357.77 (6)
C7—C1—C2—C335.8 (6)C23—C22—C28—C27−39.7 (14)
Co1—C1—C2—C3−64.5 (3)Co2—C22—C28—C2742.5 (9)
K1—C1—C2—C384.6 (3)C26—C27—C28—C22−36.4 (9)
C7—C1—C2—Co1100.3 (4)C16—Co2—C22'—C23'133.2 (13)
K1—C1—C2—Co1149.06 (12)C24'—Co2—C22'—C23'−19.4 (15)
C7—C1—C2—K1−48.8 (4)C15—Co2—C22'—C23'169.2 (13)
Co1—C1—C2—K1−149.06 (12)C25'—Co2—C22'—C23'−56.4 (14)
C1—C2—C3—C4−30.0 (5)C26'—Co2—C22'—C23'−93.3 (13)
Co1—C2—C3—C4−91.3 (3)C16—Co2—C22'—C28'−106.4 (12)
K1—C2—C3—C451.1 (4)C24'—Co2—C22'—C28'101.0 (13)
C1—C2—C3—Co161.3 (3)C15—Co2—C22'—C28'−70.5 (14)
K1—C2—C3—Co1142.33 (15)C23'—Co2—C22'—C28'120.4 (15)
C2—C3—C4—C55.5 (6)C25'—Co2—C22'—C28'64.0 (13)
Co1—C3—C4—C5−62.0 (5)C26'—Co2—C22'—C28'27.0 (13)
C2—C3—C4—K1−47.6 (3)C28'—C22'—C23'—C24'−76 (4)
Co1—C3—C4—K1−115.13 (16)Co2—C22'—C23'—C24'30 (3)
C3—C4—C5—C69.7 (7)C28'—C22'—C23'—Co2−106.4 (14)
K1—C4—C5—C666.2 (4)C22'—C23'—C24'—C25'27 (6)
C3—C4—C5—K1−56.5 (4)Co2—C23'—C24'—C25'56 (4)
C4—C5—C6—C7−0.9 (6)C22'—C23'—C24'—Co2−29 (3)
K1—C5—C6—C771.3 (4)C23'—C24'—C25'—C26'−4 (6)
C4—C5—C6—K1−72.2 (4)Co2—C24'—C25'—C26'52 (3)
C5—C6—C7—C1−3.8 (7)C23'—C24'—C25'—Co2−56 (4)
K1—C6—C7—C168.4 (4)C24'—C25'—C26'—C27'48 (4)
C5—C6—C7—K1−72.1 (4)Co2—C25'—C26'—C27'95.1 (14)
C2—C1—C7—C6−16.2 (7)C24'—C25'—C26'—Co2−47 (3)
Co1—C1—C7—C659.6 (5)C25'—C26'—C27'—C28'−87.4 (19)
K1—C1—C7—C6−65.2 (4)Co2—C26'—C27'—C28'−16 (2)
C2—C1—C7—K149.0 (4)C23'—C22'—C28'—C27'44 (2)
Co1—C1—C7—K1124.8 (2)Co2—C22'—C28'—C27'−43 (2)
C14—C8—C9—C1046.8 (4)C26'—C27'—C28'—C22'38 (2)
Co1—C8—C9—C10−55.3 (3)C40—O1—C29—C30176.3 (3)
C14—C8—C9—Co1102.1 (3)K1—O1—C29—C30−60.1 (3)
C8—C9—C10—C1112.5 (5)O1—C29—C30—O266.3 (3)
Co1—C9—C10—C11−43.7 (3)C29—C30—O2—C31176.0 (3)
C8—C9—C10—Co156.1 (3)C29—C30—O2—K1−38.9 (3)
C9—C10—C11—C12−2.7 (5)C30—O2—C31—C32178.7 (3)
Co1—C10—C11—C12−46.3 (3)K1—O2—C31—C3234.5 (3)
C9—C10—C11—Co143.6 (3)O2—C31—C32—O3−64.0 (3)
C10—C11—C12—C13−51.8 (5)C31—C32—O3—C33−177.0 (2)
Co1—C11—C12—C13−98.4 (3)C31—C32—O3—K161.4 (3)
C10—C11—C12—Co146.6 (3)C32—O3—C33—C34175.3 (3)
C11—C12—C13—C1436.0 (5)K1—O3—C33—C34−61.9 (3)
Co1—C12—C13—C14−42.0 (3)O3—C33—C34—O469.3 (3)
C12—C13—C14—C835.9 (4)C33—C34—O4—C35−179.6 (3)
C9—C8—C14—C13−88.9 (4)C33—C34—O4—K1−39.5 (3)
Co1—C8—C14—C13−13.0 (3)C34—O4—C35—C36−178.3 (3)
C21—C15—C16—C17−27.8 (6)K1—O4—C35—C3641.2 (4)
Co2—C15—C16—C1765.4 (3)O4—C35—C36—O5−69.5 (4)
K2—C15—C16—C17−81.4 (3)C35—C36—O5—C37177.2 (3)
C21—C15—C16—Co2−93.2 (4)C35—C36—O5—K159.1 (3)
K2—C15—C16—Co2−146.80 (12)C36—O5—C37—C38175.7 (3)
C21—C15—C16—K253.6 (3)K1—O5—C37—C38−65.5 (3)
Co2—C15—C16—K2146.80 (12)O5—C37—C38—O665.2 (3)
C15—C16—C17—C1833.9 (6)C37—C38—O6—C39−176.5 (3)
Co2—C16—C17—C1895.2 (4)C37—C38—O6—K1−30.2 (3)
K2—C16—C17—C18−45.9 (4)C38—O6—C39—C40−174.4 (3)
C15—C16—C17—Co2−61.4 (3)K1—O6—C39—C4038.2 (3)
K2—C16—C17—Co2−141.17 (13)C29—O1—C40—C39−175.0 (3)
C16—C17—C18—C19−12.3 (7)K1—O1—C40—C3960.8 (3)
Co2—C17—C18—C1955.9 (5)O6—C39—C40—O1−66.8 (3)
C16—C17—C18—K245.2 (4)C52—O7—C41—C42−174.6 (3)
Co2—C17—C18—K2113.49 (19)K2—O7—C41—C4241.9 (3)
C17—C18—C19—C20−7.6 (6)O7—C41—C42—O8−64.5 (4)
K2—C18—C19—C20−71.2 (3)C41—C42—O8—C43179.1 (3)
C17—C18—C19—K263.5 (4)C41—C42—O8—K254.8 (3)
C18—C19—C20—C212.0 (6)C42—O8—C43—C44173.0 (3)
K2—C19—C20—C21−73.8 (4)K2—O8—C43—C44−61.4 (3)
C18—C19—C20—K275.8 (4)O8—C43—C44—O967.3 (3)
C19—C20—C21—C159.0 (7)C43—C44—O9—C45177.5 (3)
K2—C20—C21—C15−61.2 (4)C43—C44—O9—K2−38.1 (3)
C19—C20—C21—K270.2 (4)C44—O9—C45—C46173.8 (3)
C16—C15—C21—C203.2 (7)K2—O9—C45—C4629.9 (3)
Co2—C15—C21—C20−68.2 (5)O9—C45—C46—O10−64.5 (4)
K2—C15—C21—C2056.6 (4)C45—C46—O10—C47−168.7 (3)
C16—C15—C21—K2−53.5 (3)C45—C46—O10—K265.5 (3)
Co2—C15—C21—K2−124.89 (17)C46—O10—C47—C48−178.3 (3)
C28—C22—C23—C2460 (2)K2—O10—C47—C48−54.8 (3)
Co2—C22—C23—C24−42.2 (14)O10—C47—C48—O1169.0 (3)
C28—C22—C23—Co2102.4 (11)C47—C48—O11—C49173.5 (3)
C22—C23—C24—C25−9 (3)C47—C48—O11—K2−47.5 (3)
Co2—C23—C24—C25−51.0 (13)C48—O11—C49—C50174.7 (3)
C22—C23—C24—Co242.2 (14)K2—O11—C49—C5036.6 (3)
C23—C24—C25—C26−1.4 (19)O11—C49—C50—O12−68.3 (3)
Co2—C24—C25—C26−52.0 (8)C49—C50—O12—C51−178.6 (3)
C23—C24—C25—Co250.6 (13)C49—C50—O12—K263.4 (3)
C24—C25—C26—C27−53.4 (11)C50—O12—C51—C52174.5 (3)
Co2—C25—C26—C27−103.4 (5)K2—O12—C51—C52−66.4 (3)
C24—C25—C26—Co250.0 (9)C41—O7—C52—C51−175.3 (3)
C25—C26—C27—C2891.0 (9)K2—O7—C52—C51−31.7 (3)
Co2—C26—C27—C2814.1 (9)O12—C51—C52—O767.4 (3)
  6 in total

1.  Bis(1,2,3,4-eta4-anthracene)cobaltate(1-).

Authors:  William W Brennessel; Victor G Young; John E Ellis
Journal:  Angew Chem Int Ed Engl       Date:  2002-04-02       Impact factor: 15.336

2.  A short history of SHELX.

Authors:  George M Sheldrick
Journal:  Acta Crystallogr A       Date:  2007-12-21       Impact factor: 2.290

3.  The Cambridge Structural Database in retrospect and prospect.

Authors:  Colin R Groom; Frank H Allen
Journal:  Angew Chem Int Ed Engl       Date:  2014-01-02       Impact factor: 15.336

4.  Naphthalene and anthracene cobaltates(1-): useful storable sources of an atomic cobalt anion.

Authors:  William W Brennessel; John E Ellis
Journal:  Inorg Chem       Date:  2012-08-09       Impact factor: 5.165

5.  Selective construction of Pd2Pt and PdPt2 triangles in a sandwich framework: carbocyclic ligands as scaffolds for a mixed-metal system.

Authors:  Tetsuro Murahashi; Kentaro Usui; Yuki Tachibana; Seita Kimura; Sensuke Ogoshi
Journal:  Chemistry       Date:  2012-06-19       Impact factor: 5.236

6.  Crystal structure refinement with SHELXL.

Authors:  George M Sheldrick
Journal:  Acta Crystallogr C Struct Chem       Date:  2015-01-01       Impact factor: 1.172
  6 in total

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