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metal-organic compounds\(\def\hfill{\hskip 5em}\def\hfil{\hskip 3em}\def\eqno#1{\hfil {#1}}\)

Journal logoCRYSTALLOGRAPHIC
COMMUNICATIONS
ISSN: 2056-9890
Volume 70| Part 3| March 2014| Pages m96-m97
doi:10.1107/S160053681400289X

Bis[tetra­kis­(pyridin-2-yl)methane-κ3N,N′,N′′]cobalt(II) tetra­kis­(thio­cyanato-κN)cobaltate(II) methanol monosolvate

Yuya Tsunezumi,a Kouzou Matsumoto,b Shinya Hayami,c Akira Fuyuhirod and Satoshi Kawataa*

aDepartment of Chemistry, Faculty of Science, Fukuoka University, Nanakuma, Jonan-ku, Fukuoka 814-0180, Japan, bInstitute of Natural Sciences, Senshu University, Higashimita, Tama-ku, Kanagawa 214-8580, Japan, cDepartment of Chemistry, Graduate School of Science and Technology, Kumamoto University, Kurokami, Kumamoto 860-8555, Japan, and dDepartment of Chemistry, Graduate School of Science, Osaka University, Toyonaka, Osaka 560-0043, Japan
*Correspondence e-mail: kawata@fukuoka-u.ac.jp

(Received 22 January 2014; accepted 8 February 2014; online 15 February 2014)

The title complex, [Co(C21H16N4)2][Co(NCS)4]·CH3OH, consists of one [Co{C(py)4}2]2+ complex cation [C(py)4 = tetra­kis­(pyridin-2-yl)methane], one [Co(NCS)4]2− complex anion and a methanol solvent mol­ecule. In the cation, the CoII atom is coordinated by six N atoms of two C(py)4 ligands in a distorted octa­hedral geometry. In the anion, the CoII atom is coordinated by the N atoms of four NCS− ligands in a distorted tetra­hedral geometry. The methanol mol­ecule is disordered and was modelled over three orientations (occupancies 0.8:0.1:0.1). There are two weak hydrogen-bond-like inter­actions between the methanol solvent mol­ecule and NCS− ligands of the anion [O⋯S = 3.283 (3) and 3.170 (2) Å].

CCDC reference: 985959

Related literature

For details of polypyridyl complexes, see: Hayami et al. (2011[Hayami, S., Komatsu, Y., Shimizu, T., Kamihata, H. & Lee, Y. H. (2011). Coord. Chem. Rev. 255, 1981-1990.]); Kalyanasundaram & Grätzel (1998[Kalyanasundaram, K. & Grätzel, M. (1998). Coord. Chem. Rev. 177, 347-414.]). For Co–tris­(pyridin-2-yl)methane complexes, see: Adam et al. (1997[Adam, K. R., Anderson, P. A., Astley, T., Ian, A. M., Charnock, J. M., Garner, C. D., Gulbis, J. M., Hambley, T. W., Hitchman, M. A., Keene, F. R. & Tiekink, E. R. T. (1997). Dalton Trans. pp. 519-530.]). For tetra­kis­(pyridin-2-yl)methane, see: Matsumoto et al. (2003[Matsumoto, K., Kannami, M. & Oda, M. (2003). Tetrahedron Lett. 44, 2861-2864.]).

[Scheme 1]

Experimental

Crystal data

  • [Co(C21H16N4)2][Co(NCS)4]·CH4O

  • Mr = 1026.96

  • Monoclinic, P 21

  • a = 8.903 (3) Å

  • b = 21.732 (6) Å

  • c = 12.335 (4) Å

  • β = 108.480 (4)°

  • V = 2263.4 (11) Å3

  • Z = 2

  • Mo Kα radiation

  • μ = 0.97 mm−1

  • T = 100 K

  • 0.70 × 0.20 × 0.10 mm
Data collection

  • Rigaku Saturn724 diffractometer

  • Absorption correction: multi-scan (REQAB; Rigaku, 1998[Rigaku (1998). REQAB. Rigaku Corporation, Tokyo, Japan.]) Tmin = 0.796, Tmax = 0.908

  • 35095 measured reflections

  • 10355 independent reflections

  • 9357 reflections with F2 > 2.0σ(F2)

  • Rint = 0.039
Refinement

  • R[F2 > 2σ(F2)] = 0.034

  • wR(F2) = 0.071

  • S = 1.01

  • 10355 reflections

  • 596 parameters

  • 4 restraints

  • H-atom parameters constrained

  • Δρmax = 0.49 e Å−3

  • Δρmin = −0.35 e Å−3

  • Absolute structure: Flack (1983[Flack, H. D. (1983). Acta Cryst. A39, 876-881.]), 5024 Friedel pairs

  • Absolute structure parameter: −0.008 (8)

Table 1
Selected bond lengths (Å)

Co1—N1 2.169 (3)
Co1—N2 1.999 (2)
Co1—N3 1.923 (3)
Co1—N5 2.166 (2)
Co1—N6 1.996 (2)
Co1—N7 1.923 (3)

Data collection: CrystalClear (Rigaku, 2008[Rigaku (2008). CrystalClear. Rigaku Corporation, Tokyo, Japan.]); cell refinement: CrystalClear; data reduction: CrystalClear; program(s) used to solve structure: SIR92 (Altomare et al., 1994[Altomare, A., Cascarano, G., Giacovazzo, C., Guagliardi, A., Burla, M. C., Polidori, G. & Camalli, M. (1994). J. Appl. Cryst. 27, 435.]); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008[Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.]); molecular graphics: CrystalStructure (Rigaku, 2010[Rigaku (2010). CrystalStructure. Rigaku Corporation, Tokyo, Japan.]); software used to prepare material for publication: CrystalStructure.

Supporting information

CCDC reference: 985959

Crystal structure: contains datablocks General, I. DOI: 10.1107/S160053681400289X/pk2517sup1.cif

Structure factors: contains datablock I. DOI: 10.1107/S160053681400289X/pk2517Isup2.hkl

checkCIF report


Comment top

The coordination chemistry of polypyridyl complexes has been studied extensively due to their coordination ability as ligands, but also due to the possibility to induce strong cooperative effects by intermolecular aromatic interactions which can be utilized in molecular devices and magnetic switches (Hayami et al., 2011; Kalyanasundaram et al., 1998). Among numerous polypyridine ligands tris(pyridin-2-yl)methane, CH(py)3, and its derivatives were synthesized and their metal complexes have been studied because of the presence of tripodal π-acceptor ligands. Tetrapyridylmethane would be an especially useful building block for the construction of tetrahedral networks through complexation with transition metal complexes (Matsumoto et al., 2003).

The ligand is tetradentate. However, one of pyridines does not coordinate to the cobalt ion. As a result, [Co{C(py)4}]2+ (C(py)4 = tetrakis(pyridin-2-yl)methane) is mononuclear with the cobolt atom Co(1) coordinated to two C(py)4 ligands. The distances of Co(1) – N(2, 3, 6, 7) are shorter than those of Co(1) – N(1, 5), which exhibits a distorted CoN6 octahedron. The average coordination bond Co–N distance in the cation (Co – N 2.029 Å) is shorter than that in the CoII complex of CH(py)3 (Co - N 2.109 Å) (Adam et al., 1997). This result suggests that the spin state of [Co{C(py)4}2]2+ is the low spin state. In contrast, the spin state of the CoII ion in [Co{CH(py)3}2]2+ is the high spin state.

There is intermolecular π-π stacking between the pyridine ring in coordinated C(py)4 of the cation and NCS ligand of the anion. The length between C(9) and C(45) is 3.500 (5) Å. There are two weak hydrogen-bond-like interactions between methanol solvent molecule and NCS ligands of the anion [O1 – S1 is 3.283 (3) Å, O2 – S4 is 3.170 (2) Å].

Related literature top

For details of polypyridyl complexes, see: Hayami et al. (2011); Kalyanasundaram & Grätzel (1998). For Co–tris(pyridin-2-yl)methane complexes, see: Adam et al. (1997). For tetrakis(pyridin-2-yl)methane, see: Matsumoto et al. (2003).

Experimental top

A methanol solution (10 ml) of Co(ClO4)2·6H2O (26 mg, 10 mmol) and KSCN (39 mg, 40 mmol) was treated dropwise by cannula transfer with a methanol solution (10 ml) of C(py)4 (32 mg, 10 mmol). The reaction mixture was stirred overnight, to give green crystals in 50% yield.

Refinement top

The C-bound hydrogen atoms in the C(py)4 were placed at calculated positions, C–H 0.950 Å, and were treated as riding on their parent atoms with Uiso(H) set to 1.2 Ueq(C). The oxygen atom of the methanol solvent molecule was modelled as disordered over three sites with occupation ratio of 8:1:1, and it was refined isotropically. The hydrogen atoms were not included for the occluded methanol molecule due to the fact that they could not be located in the difference map.

Computing details top

Data collection: CrystalClear (Rigaku, 2008); cell refinement: CrystalClear (Rigaku, 2008); data reduction: CrystalClear (Rigaku, 2008); program(s) used to solve structure: SIR92 (Altomare et al., 1994); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: CrystalStructure (Rigaku, 2010); software used to prepare material for publication: CrystalStructure (Rigaku, 2010).

Figures top
[Figure 1] Fig. 1. An ellipsoid plot drawing of the title complex, showing 50% probability displacement elipsoids.
Bis[tetrakis(pyridin-2-yl)methane-κ3N,N',N'']cobalt(II) tetrakis(thiocyanato-κN)cobaltate(II) methanol monosolvate top
Crystal data top
[Co(C21H16N4)2][Co(NCS)4]·CH4OF(000) = 1048.00
Mr = 1026.96Dx = 1.507 Mg m−3
Monoclinic, P21Mo Kα radiation, λ = 0.71075 Å
Hall symbol: P 2ybCell parameters from 7489 reflections
a = 8.903 (3) Åθ = 3.1–27.5°
b = 21.732 (6) ŵ = 0.97 mm−1
c = 12.335 (4) ÅT = 100 K
β = 108.480 (4)°Platelet, green
V = 2263.4 (11) Å30.70 × 0.20 × 0.10 mm
Z = 2
Data collection top
Rigaku Saturn724
diffractometer		10355 independent reflections
Radiation source: Mo-Ka9357 reflections with F2 > 2.0σ(F2)
Graphite monochromatorRint = 0.039
Detector resolution: 7.111 pixels mm-1θmax = 27.5°
ω scansh = −11→11
Absorption correction: multi-scan
(REQAB; Rigaku, 1998)		k = −28→28
Tmin = 0.796, Tmax = 0.908l = −16→16
35095 measured reflections
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.034H-atom parameters constrained
wR(F2) = 0.071 w = 1/[σ2(Fo2) + (0.0341P)2]
where P = (Fo2 + 2Fc2)/3
S = 1.01(Δ/σ)max = 0.001
10355 reflectionsΔρmax = 0.49 e Å−3
596 parametersΔρmin = −0.35 e Å−3
4 restraintsAbsolute structure: Flack (1983), 5024 Friedel pairs
0 constraintsAbsolute structure parameter: −0.008 (8)
Primary atom site location: structure-invariant direct methods
Crystal data top
[Co(C21H16N4)2][Co(NCS)4]·CH4OV = 2263.4 (11) Å3
Mr = 1026.96Z = 2
Monoclinic, P21Mo Kα radiation
a = 8.903 (3) ŵ = 0.97 mm−1
b = 21.732 (6) ÅT = 100 K
c = 12.335 (4) Å0.70 × 0.20 × 0.10 mm
β = 108.480 (4)°
Data collection top
Rigaku Saturn724
diffractometer		10355 independent reflections
Absorption correction: multi-scan
(REQAB; Rigaku, 1998)		9357 reflections with F2 > 2.0σ(F2)
Tmin = 0.796, Tmax = 0.908Rint = 0.039
35095 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.034H-atom parameters constrained
wR(F2) = 0.071Δρmax = 0.49 e Å−3
S = 1.01Δρmin = −0.35 e Å−3
10355 reflectionsAbsolute structure: Flack (1983), 5024 Friedel pairs
596 parametersAbsolute structure parameter: −0.008 (8)
4 restraints
Special details top

Geometry. ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY

Refinement. Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F2. R-factor (gt) are based on F. The threshold expression of F2 > 2.0 σ(F2) is used only for calculating R-factor (gt).

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Co10.92921 (4)0.267330 (16)0.12705 (3)0.01337 (7)
Co20.68958 (4)−0.017879 (16)0.32111 (3)0.02202 (8)
S10.60841 (10)0.08300 (4)0.63708 (7)0.0428 (3)
S20.27520 (8)−0.00264 (3)−0.02897 (6)0.02743 (16)
S31.15687 (8)0.04825 (3)0.25418 (7)0.02932 (16)
S40.80609 (9)−0.22424 (4)0.44057 (6)0.03224 (17)
O10.6953 (4)0.21625 (13)−0.2326 (3)0.0426 (7)*0.8000
O20.553 (3)0.2545 (11)−0.4248 (14)0.0426 (7)*0.1000
O30.568 (3)0.2338 (10)−0.2633 (19)0.0426 (7)*0.1000
N11.1687 (3)0.23180 (10)0.17071 (17)0.0179 (5)
N20.8538 (3)0.18862 (9)0.04369 (17)0.0164 (5)
N30.9621 (3)0.29708 (9)−0.01050 (17)0.0145 (4)
N41.2984 (3)0.17133 (11)−0.10782 (19)0.0239 (5)
N50.6893 (3)0.30239 (10)0.07976 (17)0.0168 (5)
N61.0051 (3)0.34582 (9)0.21040 (17)0.0164 (5)
N70.8943 (3)0.23901 (9)0.26477 (17)0.0160 (5)
N80.5567 (3)0.37038 (12)0.35210 (18)0.0240 (5)
N90.6644 (3)0.03202 (11)0.4469 (2)0.0283 (6)
N100.5046 (3)−0.01099 (12)0.1856 (2)0.0286 (5)
N110.8765 (3)0.00762 (11)0.2834 (2)0.0281 (6)
N120.7249 (3)−0.10308 (11)0.3740 (2)0.0280 (6)
C11.0845 (3)0.19529 (11)−0.02558 (19)0.0130 (5)
C21.2067 (3)0.19550 (11)0.0959 (2)0.0137 (5)
C31.3348 (3)0.15487 (11)0.1304 (2)0.0169 (5)
C41.4287 (3)0.15497 (13)0.2436 (3)0.0222 (6)
C51.3936 (3)0.19419 (12)0.3202 (3)0.0211 (6)
C61.2629 (3)0.23195 (12)0.2808 (2)0.0214 (6)
C70.9443 (3)0.15873 (12)−0.00821 (19)0.0153 (5)
C80.9230 (3)0.09645 (12)−0.0321 (2)0.0181 (6)
C90.7976 (3)0.06600 (11)−0.0140 (3)0.0187 (6)
C100.6939 (3)0.09815 (12)0.0288 (3)0.0200 (6)
C110.7282 (3)0.15884 (12)0.0586 (2)0.0198 (6)
C121.0363 (3)0.26212 (12)−0.06783 (19)0.0142 (5)
C131.0710 (3)0.28663 (12)−0.1619 (2)0.0182 (6)
C141.0271 (3)0.34621 (12)−0.1974 (3)0.0199 (6)
C150.9488 (3)0.38129 (12)−0.1389 (3)0.0195 (6)
C160.9178 (3)0.35493 (12)−0.0469 (2)0.0183 (6)
C171.1438 (3)0.16544 (11)−0.1176 (2)0.0146 (5)
C181.0338 (3)0.14235 (12)−0.2142 (2)0.0183 (6)
C191.0874 (4)0.12023 (13)−0.3003 (3)0.0276 (7)
C201.2429 (4)0.12323 (13)−0.2926 (3)0.0301 (7)
C211.3463 (4)0.14949 (14)−0.1948 (3)0.0270 (7)
C220.7683 (3)0.34127 (11)0.2733 (2)0.0153 (5)
C230.6478 (3)0.33964 (11)0.1521 (2)0.0150 (5)
C240.5154 (3)0.37739 (12)0.1138 (3)0.0202 (6)
C250.4206 (3)0.37374 (13)0.0009 (3)0.0218 (6)
C260.4605 (3)0.33322 (12)−0.0721 (3)0.0209 (6)
C270.5961 (3)0.29867 (12)−0.0292 (2)0.0205 (6)
C280.9117 (3)0.37688 (11)0.2577 (2)0.0143 (5)
C290.9349 (3)0.43912 (12)0.2826 (3)0.0189 (6)
C301.0647 (3)0.46842 (11)0.2668 (2)0.0204 (6)
C311.1695 (3)0.43477 (12)0.2289 (3)0.0207 (6)
C321.1347 (3)0.37428 (12)0.1984 (2)0.0194 (6)
C330.8142 (3)0.27424 (12)0.31709 (19)0.0149 (5)
C340.7701 (3)0.25079 (11)0.4075 (2)0.0187 (6)
C350.8142 (4)0.19158 (12)0.4468 (2)0.0203 (6)
C360.9022 (3)0.15725 (12)0.3963 (2)0.0210 (6)
C370.9392 (3)0.18219 (12)0.3049 (3)0.0201 (6)
C380.7119 (3)0.37234 (12)0.3651 (2)0.0163 (5)
C390.8216 (3)0.39400 (12)0.4656 (2)0.0194 (6)
C400.7700 (4)0.41589 (12)0.5518 (3)0.0244 (6)
C410.6098 (4)0.41455 (14)0.5386 (3)0.0306 (7)
C420.5100 (4)0.39090 (16)0.4386 (3)0.0326 (8)
C430.6394 (3)0.05312 (12)0.5246 (3)0.0242 (6)
C440.4078 (3)−0.00765 (12)0.0963 (3)0.0230 (6)
C450.9930 (4)0.02487 (12)0.2702 (3)0.0248 (6)
C460.7573 (3)−0.15376 (13)0.4021 (2)0.0209 (6)
C470.6522 (4)0.2642 (3)−0.3180 (3)0.0528 (10)
H11.35680.12770.07710.0203*
H21.51720.12810.26870.0266*
H31.45770.19520.39810.0253*
H41.23820.25910.33310.0257*
H50.99490.0748−0.06100.0217*
H60.78200.0233−0.03060.0225*
H70.60240.07900.03720.0240*
H80.66060.18080.09110.0238*
H91.12490.2622−0.20170.0218*
H101.05060.3628−0.26140.0239*
H110.91730.4223−0.16150.0234*
H120.86260.3786−0.00690.0219*
H130.92430.1416−0.22150.0220*
H141.01390.1025−0.36640.0331*
H151.27940.1079−0.35190.0362*
H161.45530.1524−0.18840.0325*
H170.49030.40540.16460.0242*
H180.32900.3988−0.02640.0262*
H190.39610.3293−0.14960.0251*
H200.62480.2710−0.07900.0246*
H210.86260.46140.31010.0227*
H221.08130.51120.28190.0245*
H231.26400.45300.22390.0249*
H241.20350.35170.16810.0233*
H250.70970.27530.44220.0224*
H260.78370.17510.50810.0244*
H270.93720.11710.42340.0252*
H280.99890.15820.26890.0242*
H290.93150.39360.47430.0232*
H300.84340.43180.61990.0293*
H310.57040.42950.59680.0367*
H320.40030.38890.43020.0391*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Co10.01431 (15)0.01349 (15)0.01381 (15)0.00066 (13)0.00660 (12)0.00050 (13)
Co20.02042 (17)0.02224 (18)0.02485 (19)0.00059 (15)0.00924 (15)0.00178 (15)
S10.0341 (5)0.0537 (6)0.0386 (5)0.0079 (4)0.0086 (4)−0.0209 (4)
S20.0271 (4)0.0249 (4)0.0274 (4)0.0032 (3)0.0044 (3)−0.0035 (3)
S30.0276 (4)0.0223 (4)0.0438 (5)0.0006 (3)0.0195 (4)0.0056 (3)
S40.0371 (4)0.0267 (4)0.0340 (4)0.0072 (4)0.0129 (4)0.0088 (4)
N10.0214 (11)0.0180 (11)0.0143 (10)0.0037 (9)0.0057 (9)−0.0010 (9)
N20.0177 (11)0.0142 (11)0.0199 (11)0.0022 (9)0.0099 (9)0.0026 (9)
N30.0140 (10)0.0155 (11)0.0145 (10)−0.0005 (8)0.0050 (9)0.0005 (8)
N40.0230 (13)0.0260 (13)0.0238 (12)0.0024 (10)0.0089 (11)0.0034 (10)
N50.0156 (11)0.0196 (11)0.0162 (11)0.0004 (9)0.0065 (9)0.0024 (9)
N60.0164 (11)0.0168 (11)0.0178 (11)0.0010 (9)0.0080 (9)0.0005 (9)
N70.0162 (11)0.0178 (11)0.0141 (10)0.0018 (9)0.0048 (9)−0.0003 (9)
N80.0176 (11)0.0370 (14)0.0187 (12)0.0053 (10)0.0076 (10)−0.0004 (10)
N90.0297 (13)0.0243 (13)0.0326 (14)−0.0003 (10)0.0124 (12)0.0007 (11)
N100.0261 (12)0.0303 (14)0.0295 (13)0.0002 (11)0.0086 (11)−0.0016 (11)
N110.0268 (13)0.0267 (13)0.0357 (14)−0.0020 (10)0.0168 (11)0.0036 (11)
N120.0282 (13)0.0286 (14)0.0322 (14)0.0013 (11)0.0165 (11)0.0028 (11)
C10.0129 (12)0.0145 (12)0.0120 (12)0.0015 (10)0.0044 (10)−0.0006 (9)
C20.0149 (12)0.0135 (12)0.0136 (12)−0.0012 (10)0.0059 (10)−0.0011 (9)
C30.0145 (12)0.0180 (13)0.0182 (13)0.0010 (10)0.0049 (10)0.0021 (10)
C40.0165 (13)0.0256 (15)0.0224 (14)0.0019 (11)0.0032 (11)0.0034 (11)
C50.0197 (14)0.0243 (14)0.0167 (13)−0.0038 (11)0.0020 (11)0.0012 (11)
C60.0267 (15)0.0208 (14)0.0162 (13)−0.0010 (11)0.0060 (11)−0.0038 (11)
C70.0155 (12)0.0204 (13)0.0092 (11)0.0011 (10)0.0028 (10)0.0025 (10)
C80.0202 (13)0.0191 (13)0.0165 (13)0.0021 (11)0.0079 (11)−0.0003 (10)
C90.0225 (14)0.0126 (13)0.0203 (13)−0.0044 (10)0.0057 (11)−0.0004 (10)
C100.0184 (13)0.0203 (14)0.0229 (14)−0.0044 (11)0.0088 (11)0.0045 (11)
C110.0199 (13)0.0203 (14)0.0224 (14)0.0000 (11)0.0111 (11)0.0023 (11)
C120.0117 (11)0.0149 (12)0.0157 (11)−0.0024 (10)0.0038 (9)−0.0000 (10)
C130.0175 (13)0.0209 (14)0.0182 (12)0.0006 (10)0.0085 (10)0.0017 (10)
C140.0189 (13)0.0237 (14)0.0196 (13)0.0003 (11)0.0096 (11)0.0037 (11)
C150.0219 (13)0.0136 (13)0.0232 (14)0.0013 (11)0.0073 (12)0.0039 (10)
C160.0178 (13)0.0177 (13)0.0191 (13)0.0022 (10)0.0053 (11)0.0000 (10)
C170.0186 (13)0.0123 (12)0.0145 (12)0.0019 (10)0.0073 (10)0.0012 (10)
C180.0185 (13)0.0203 (13)0.0164 (13)−0.0028 (11)0.0058 (11)0.0025 (10)
C190.0411 (18)0.0237 (15)0.0149 (14)−0.0058 (13)0.0046 (13)0.0002 (11)
C200.0466 (18)0.0293 (16)0.0208 (15)0.0075 (14)0.0194 (14)0.0022 (12)
C210.0238 (15)0.0350 (17)0.0284 (15)0.0129 (13)0.0168 (13)0.0082 (13)
C220.0172 (13)0.0157 (13)0.0145 (12)0.0021 (10)0.0071 (10)−0.0007 (10)
C230.0159 (12)0.0145 (12)0.0150 (12)−0.0022 (10)0.0057 (10)0.0015 (10)
C240.0185 (13)0.0233 (14)0.0207 (13)0.0035 (11)0.0091 (11)0.0017 (11)
C250.0153 (13)0.0294 (15)0.0200 (13)0.0043 (11)0.0046 (11)0.0048 (11)
C260.0170 (13)0.0260 (15)0.0182 (13)−0.0026 (11)0.0032 (11)0.0002 (11)
C270.0211 (14)0.0240 (14)0.0163 (13)−0.0020 (11)0.0059 (11)−0.0040 (11)
C280.0120 (11)0.0175 (13)0.0118 (11)0.0019 (10)0.0014 (10)−0.0006 (10)
C290.0184 (13)0.0183 (13)0.0184 (13)0.0020 (11)0.0035 (11)−0.0013 (10)
C300.0214 (13)0.0164 (14)0.0225 (14)−0.0013 (10)0.0055 (11)−0.0024 (10)
C310.0164 (13)0.0245 (15)0.0199 (14)−0.0033 (11)0.0037 (11)0.0014 (11)
C320.0168 (12)0.0218 (14)0.0205 (13)0.0014 (11)0.0071 (11)0.0010 (11)
C330.0125 (11)0.0173 (13)0.0137 (11)0.0003 (10)0.0026 (9)−0.0014 (10)
C340.0201 (13)0.0209 (14)0.0173 (13)0.0016 (10)0.0092 (11)−0.0004 (10)
C350.0266 (15)0.0237 (14)0.0137 (13)−0.0033 (12)0.0106 (12)0.0032 (11)
C360.0243 (14)0.0190 (14)0.0185 (13)0.0012 (11)0.0050 (11)0.0034 (11)
C370.0243 (14)0.0193 (14)0.0193 (14)0.0054 (11)0.0105 (12)0.0012 (10)
C380.0189 (13)0.0171 (13)0.0137 (12)0.0027 (11)0.0063 (11)−0.0006 (10)
C390.0188 (13)0.0193 (14)0.0190 (13)0.0017 (11)0.0044 (11)0.0005 (10)
C400.0345 (16)0.0198 (14)0.0162 (13)0.0061 (12)0.0040 (12)−0.0023 (11)
C410.0351 (17)0.0390 (18)0.0204 (15)0.0206 (14)0.0127 (13)0.0004 (13)
C420.0238 (15)0.053 (2)0.0246 (16)0.0135 (14)0.0127 (13)0.0048 (14)
C430.0203 (14)0.0198 (14)0.0320 (16)−0.0010 (11)0.0076 (12)0.0006 (12)
C440.0248 (14)0.0177 (14)0.0315 (15)−0.0006 (11)0.0160 (12)−0.0013 (11)
C450.0306 (16)0.0167 (13)0.0279 (15)0.0071 (12)0.0105 (13)0.0020 (11)
C460.0172 (13)0.0289 (16)0.0175 (13)−0.0014 (11)0.0070 (11)0.0000 (11)
C470.046 (2)0.080 (3)0.0289 (17)−0.009 (3)0.0069 (15)−0.003 (2)
Geometric parameters (Å, º) top
Co1—N12.169 (3)C18—C191.382 (5)
Co1—N21.999 (2)C19—C201.358 (5)
Co1—N31.923 (3)C20—C211.387 (4)
Co1—N52.166 (2)C22—C231.539 (3)
Co1—N61.996 (2)C22—C281.557 (4)
Co1—N71.923 (3)C22—C331.562 (4)
Co2—N91.964 (3)C22—C381.533 (4)
Co2—N101.945 (2)C23—C241.390 (4)
Co2—N111.945 (3)C24—C251.384 (4)
Co2—N121.955 (3)C25—C261.383 (5)
S1—C431.632 (4)C26—C271.377 (4)
S2—C441.623 (3)C28—C291.388 (4)
S3—C451.615 (4)C29—C301.386 (4)
S4—C461.621 (3)C30—C311.378 (4)
O1—O31.14 (3)C31—C321.375 (4)
O1—C471.444 (5)C33—C341.391 (4)
O2—C471.350 (16)C34—C351.387 (4)
O3—C471.33 (3)C35—C361.367 (5)
N1—C21.336 (4)C36—C371.381 (5)
N1—C61.351 (3)C38—C391.394 (4)
N2—C71.344 (4)C39—C401.371 (5)
N2—C111.354 (4)C40—C411.383 (5)
N3—C121.345 (4)C41—C421.371 (4)
N3—C161.351 (4)C3—H10.950
N4—C171.349 (4)C4—H20.950
N4—C211.360 (5)C5—H30.950
N5—C231.341 (4)C6—H40.950
N5—C271.340 (3)C8—H50.950
N6—C281.339 (4)C9—H60.950
N6—C321.358 (4)C10—H70.950
N7—C331.342 (4)C11—H80.950
N7—C371.343 (4)C13—H90.950
N8—C381.341 (4)C14—H100.950
N8—C421.339 (5)C15—H110.950
N9—C431.146 (5)C16—H120.950
N10—C441.166 (3)C18—H130.950
N11—C451.162 (4)C19—H140.950
N12—C461.163 (4)C20—H150.950
C1—C21.548 (3)C21—H160.950
C1—C71.551 (4)C24—H170.950
C1—C121.557 (4)C25—H180.950
C1—C171.539 (4)C26—H190.950
C2—C31.397 (4)C27—H200.950
C3—C41.382 (4)C29—H210.950
C4—C51.380 (5)C30—H220.950
C5—C61.380 (4)C31—H230.950
C7—C81.385 (4)C32—H240.950
C8—C91.376 (4)C34—H250.950
C9—C101.388 (5)C35—H260.950
C10—C111.377 (4)C36—H270.950
C12—C131.397 (4)C37—H280.950
C13—C141.383 (4)C39—H290.950
C14—C151.381 (5)C40—H300.950
C15—C161.376 (4)C41—H310.950
C17—C181.375 (4)C42—H320.950
Co1···C13.091 (3)H27···H282.3218
Co1···C223.087 (3)H29···H302.3292
N1···C42.763 (4)H30···H312.3560
N1···C72.930 (3)H31···H322.3059
N1···C122.878 (3)Co2···H2iv3.4945
N1···C323.140 (4)Co2···H31vii3.0294
N1···C373.197 (4)S1···H13i3.0767
N2···C23.004 (4)S1···H15xiii3.0240
N2···C92.763 (4)S1···H16xiii3.2595
N2···C122.916 (4)S1···H22xii3.0523
N2···C273.238 (4)S1···H23xii3.3128
N2···C373.070 (4)S1···H263.2479
N3···C23.086 (3)S2···H1iv3.1080
N3···C73.011 (4)S2···H5iv2.9307
N3···C142.763 (4)S2···H73.2842
N3···C273.193 (4)S2···H12ii2.9513
N3···C323.051 (3)S2···H21ii3.3827
N4···C22.926 (4)S3···H11xiv2.9582
N4···C32.875 (4)S3···H282.8068
N4···C123.211 (4)S3···H30xii2.9702
N4···C133.157 (4)S4···H4xii2.9633
N4···C192.752 (4)S4···H9xiv3.2081
N5···C113.159 (4)S4···H10xiv3.4464
N5···C163.146 (4)S4···H29xii3.4004
N5···C252.757 (4)O1···H132.5745
N5···C282.933 (3)O1···H16iv2.7439
N5···C332.849 (3)O1···H202.4807
N6···C63.299 (4)O2···H3vi2.4450
N6···C163.025 (4)O2···H4vi3.3876
N6···C233.033 (4)O2···H25iii2.5093
N6···C302.762 (4)O2···H26iii2.9937
N6···C332.908 (4)O2···H32iii3.4697
N7···C63.228 (4)O3···H16iv2.3635
N7···C113.051 (3)O3···H193.1596
N7···C233.098 (3)O3···H202.3123
N7···C283.003 (4)N4···H7ix3.3888
N7···C352.762 (4)N4···H8ix3.3831
N8···C232.908 (4)N4···H20ix3.5510
N8···C242.848 (4)N8···H23iv3.1468
N8···C333.231 (4)N8···H24iv3.2677
N8···C343.164 (4)N9···H2iv3.0143
N8···C402.773 (4)N9···H14i3.5768
C2···C52.739 (4)N9···H22xii3.4229
C2···C83.313 (4)N9···H263.2955
C3···C62.722 (4)N9···H273.1390
C3···C73.354 (4)N9···H31vii2.9846
C3···C173.001 (4)N9···H32vii3.5847
C6···C323.342 (4)N10···H1iv3.3897
C6···C373.179 (5)N10···H2iv3.1826
C7···C102.749 (4)N10···H72.9896
C7···C182.915 (4)N10···H18ii3.4258
C8···C112.707 (4)N10···H31vii3.2347
C8···C172.921 (4)N11···H73.5896
C8···C182.900 (5)N11···H10xiv3.2414
C11···C273.314 (4)N11···H11xiv3.2891
C11···C373.066 (4)N11···H272.8889
C12···C152.766 (4)N11···H283.4706
C12···C183.164 (4)N11···H30xii2.9110
C13···C162.702 (4)N12···H10xiv2.8686
C13···C172.726 (4)N12···H19ii3.0149
C13···C183.197 (4)N12···H29xii3.0394
C16···C273.184 (4)N12···H31vii2.8535
C16···C323.059 (4)N12···H32vii2.9685
C17···C202.736 (5)C3···H7ix3.3847
C18···C212.721 (5)C3···H8ix3.1406
C23···C262.743 (4)C4···H8ix3.2538
C23···C293.345 (4)C5···H25ix3.2571
C23···C343.558 (4)C5···H26ix3.5358
C24···C272.713 (4)C8···H22xiv3.5854
C24···C283.410 (4)C9···H23xiv3.4830
C24···C383.041 (4)C10···H1iv3.3019
C28···C312.737 (4)C10···H16iv3.0766
C28···C392.943 (4)C11···H1iv3.4519
C29···C322.719 (4)C11···H16iv3.2416
C29···C382.893 (4)C13···H18ix3.4035
C29···C392.919 (5)C13···H19ix2.9967
C33···C362.747 (4)C14···H18ix3.0639
C33···C393.171 (4)C14···H19ix3.1690
C34···C372.701 (5)C14···H30iii2.9791
C34···C382.711 (4)C15···H18ix3.2480
C34···C393.194 (4)C15···H30iii3.0277
C38···C412.735 (5)C18···H22xiv3.0549
C39···C422.688 (5)C18···H26iii3.5166
S1···O1i3.283 (3)C19···H21xiv3.4870
S1···O3i3.56 (3)C19···H22xiv2.8533
S2···C24ii3.550 (3)C19···H26iii3.2047
S2···C29ii3.343 (3)C19···H27iii3.2433
S2···C30ii3.540 (3)C21···H7ix3.4058
S3···C33.426 (3)C21···H20ix3.5940
S3···C43.384 (3)C24···H23iv3.3883
S4···O2ii3.17 (2)C24···H24iv3.1063
S4···O3ii3.48 (2)C25···H24iv3.2782
O1···S1iii3.283 (3)C26···H9iv3.2911
O1···N23.304 (4)C30···H5xv3.3489
O1···N33.480 (4)C30···H14xv3.3230
O1···C73.201 (4)C30···H32ix3.4865
O1···C123.229 (4)C31···H6xv3.2473
O1···C133.526 (4)C31···H17ix3.2599
O1···C183.358 (5)C31···H32ix2.8544
O1···C21iv3.590 (5)C32···H17ix3.3900
O1···C273.418 (5)C32···H32ix3.0956
O2···S4v3.17 (2)C34···H2iv3.5588
O2···C5vi3.286 (18)C34···H3iv3.0008
O2···C34iii3.25 (3)C35···H2iv3.1687
O2···C35iii3.48 (3)C35···H3iv3.0382
O2···C41iii3.56 (3)C35···H14i3.1011
O2···C42iii3.37 (3)C36···H2iv3.3482
O2···C46v3.49 (3)C36···H14i3.0210
O3···S1iii3.56 (3)C39···H10i3.4058
O3···S4v3.48 (2)C40···H10i3.0376
O3···C21iv3.00 (3)C40···H11i3.3616
O3···C263.55 (3)C42···H23iv3.1559
O3···C273.15 (3)C43···H2iv3.4102
N2···O13.304 (4)C43···H14i3.3521
N3···O13.480 (4)C43···H22xii2.9908
N8···C31iv3.582 (4)C43···H262.9811
N9···C41vii3.575 (4)C43···H273.5527
N11···C363.516 (4)C43···H31vii3.3429
N12···C41vii3.496 (5)C44···H1iv2.9742
N12···C42vii3.577 (5)C44···H2iv3.5865
C3···S33.426 (3)C44···H72.8061
C4···S33.384 (3)C44···H11ii3.5796
C5···O2viii3.286 (18)C44···H12ii3.3826
C5···C34ix3.409 (4)C44···H18ii3.4128
C5···C35ix3.572 (4)C45···H63.5878
C7···O13.201 (4)C45···H10xiv3.5405
C9···C453.499 (4)C45···H11xiv2.8421
C12···O13.229 (4)C45···H272.9043
C13···O13.526 (4)C45···H282.8971
C13···C26ix3.441 (4)C45···H30xii2.6080
C14···C40iii3.551 (4)C46···H9xiv3.4908
C18···O13.358 (5)C46···H10xiv2.8188
C21···O1ix3.590 (5)C46···H19ii3.0011
C21···O3ix3.00 (3)C46···H29xii2.8950
C24···S2v3.550 (3)C46···H31vii3.4367
C25···C44v3.402 (5)C46···H32vii2.9911
C26···O33.55 (3)C47···H133.5427
C26···C13iv3.441 (4)C47···H203.0379
C27···O13.418 (5)C47···H25iii3.1664
C27···O33.15 (3)C47···H26iii3.3628
C29···S2v3.343 (3)H1···S2ix3.1080
C30···S2v3.540 (3)H1···N10ix3.3897
C30···C43x3.556 (4)H1···C10ix3.3019
C31···N8ix3.582 (4)H1···C11ix3.4519
C31···C42ix3.438 (4)H1···C44ix2.9742
C34···O2i3.25 (3)H1···H7ix2.6120
C34···C5iv3.409 (4)H1···H8ix2.8949
C35···O2i3.48 (3)H2···Co2ix3.4945
C35···C5iv3.572 (4)H2···N9ix3.0143
C36···N113.516 (4)H2···N10ix3.1826
C36···C453.485 (4)H2···C34ix3.5588
C37···C453.497 (4)H2···C35ix3.1687
C40···C14i3.551 (4)H2···C36ix3.3482
C40···C45x3.456 (4)H2···C43ix3.4102
C41···O2i3.56 (3)H2···C44ix3.5865
C41···N9xi3.575 (4)H2···H7ix3.3532
C41···N12xi3.496 (5)H2···H8ix3.0853
C42···O2i3.37 (3)H2···H26ix3.3092
C42···N12xi3.577 (5)H3···O2viii2.4450
C42···C31iv3.438 (4)H3···C34ix3.0008
C43···C30xii3.556 (4)H3···C35ix3.0382
C44···C25ii3.402 (5)H3···H25ix2.7546
C45···C93.499 (4)H3···H26ix2.8206
C45···C363.485 (4)H4···S4x2.9633
C45···C373.497 (4)H4···O2viii3.3876
C45···C40xii3.456 (4)H4···H32ix3.2220
C46···O2ii3.49 (3)H5···S2ix2.9307
Co1···H43.1025H5···C30xiv3.3489
Co1···H82.9625H5···H22xiv2.9370
Co1···H122.8813H6···C31xiv3.2473
Co1···H203.0737H6···C453.5878
Co1···H242.9659H6···H17ii3.5554
Co1···H282.8961H6···H18ii3.0379
N1···H13.2383H6···H23xiv2.7512
N1···H33.2480H7···S23.2842
N1···H242.6251H7···N4iv3.3888
N1···H282.7338H7···N102.9896
N2···H53.2238H7···N113.5896
N2···H73.2535H7···C3iv3.3847
N2···H202.7752H7···C21iv3.4058
N2···H282.7474H7···C442.8061
N3···H93.2254H7···H1iv2.6120
N3···H113.2509H7···H2iv3.3532
N3···H202.9064H7···H16iv3.1129
N3···H242.8066H8···N4iv3.3831
N4···H12.3702H8···C3iv3.1406
N4···H92.5484H8···C4iv3.2538
N4···H133.2425H8···H1iv2.8949
N4···H153.2664H8···H2iv3.0853
N5···H82.6624H8···H16iv3.4072
N5···H122.7027H9···S4xv3.2081
N5···H173.2285H9···C26ix3.2911
N5···H193.2372H9···C46xv3.4908
N6···H42.8561H9···H19ix2.7168
N6···H122.6726H10···S4xv3.4464
N6···H213.2278H10···N11xv3.2414
N6···H233.2448H10···N12xv2.8686
N7···H42.9398H10···C39iii3.4058
N7···H82.7734H10···C40iii3.0376
N7···H253.2237H10···C45xv3.5405
N7···H273.2427H10···C46xv2.8188
N8···H172.3257H10···H18ix3.2565
N8···H213.5351H10···H19ix3.0334
N8···H252.5302H10···H29iii3.1637
N8···H293.2363H10···H30iii2.4658
N8···H313.2463H11···S3xv2.9582
C1···H12.7737H11···N11xv3.2891
C1···H52.7318H11···C40iii3.3616
C1···H92.7315H11···C44v3.5796
C1···H132.6547H11···C45xv2.8421
C2···H23.2542H11···H18ix3.5495
C2···H43.1661H11···H30iii2.5731
C2···H53.4453H11···H31iii3.5518
C2···H243.5112H12···S2v2.9513
C2···H283.3371H12···C44v3.3826
C3···H33.2524H13···S1iii3.0767
C4···H43.2248H13···O12.5745
C5···H13.2511H13···C473.5427
C5···H283.4571H13···H22xiv2.9279
C6···H23.2332H13···H26iii3.2528
C6···H242.9183H14···N9iii3.5768
C6···H282.8107H14···C30xiv3.3230
C7···H13.5500H14···C35iii3.1011
C7···H63.2507H14···C36iii3.0210
C7···H83.1727H14···C43iii3.3521
C7···H132.6061H14···H21xiv3.2578
C7···H283.2964H14···H22xiv2.5116
C8···H73.2517H14···H26iii2.6600
C8···H132.5365H14···H27iii2.4833
C9···H83.2235H15···S1xvi3.0240
C9···H133.5148H15···H21xiv3.5234
C10···H53.2480H15···H27iii3.4133
C10···H283.5703H16···S1xvi3.2595
C11···H63.2318H16···O1ix2.7439
C11···H202.9469H16···O3ix2.3635
C11···H282.9282H16···C10ix3.0766
C12···H103.2715H16···C11ix3.2416
C12···H123.1777H16···H7ix3.1129
C12···H133.2008H16···H8ix3.4072
C12···H243.4243H16···H20ix3.0753
C13···H113.2519H17···C31iv3.2599
C13···H133.4011H17···C32iv3.3900
C14···H123.2167H17···H6v3.5555
C15···H93.2441H17···H23iv2.5683
C16···H103.2276H17···H24iv2.8200
C16···H203.1036H18···N10v3.4258
C16···H243.0377H18···C13iv3.4035
C17···H12.6738H18···C14iv3.0639
C17···H52.5902H18···C15iv3.2480
C17···H92.3278H18···C44v3.4128
C17···H143.2210H18···H6v3.0379
C17···H163.1736H18···H10iv3.2565
C18···H52.5015H18···H11iv3.5495
C18···H92.7186H18···H23iv3.5185
C18···H153.2532H18···H24iv3.1224
C19···H53.4506H19···O33.1596
C19···H93.2950H19···N12v3.0149
C19···H163.2023H19···C13iv2.9967
C20···H93.4972H19···C14iv3.1690
C20···H133.2483H19···C46v3.0011
C21···H13.3587H19···H9iv2.7168
C21···H93.1288H19···H10iv3.0334
C21···H143.2105H20···O12.4807
C22···H172.7858H20···O32.3123
C22···H212.7362H20···N4iv3.5510
C22···H252.7125H20···C21iv3.5940
C22···H292.6954H20···C473.0379
C23···H83.5426H20···H16iv3.0753
C23···H123.2551H21···S2v3.3827
C23···H183.2556H21···C19xv3.4870
C23···H203.1663H21···H14xv3.2578
C23···H213.4778H21···H15xv3.5234
C24···H193.2537H22···S1x3.0523
C25···H203.2236H22···N9x3.4229
C26···H123.5506H22···C8xv3.5854
C26···H173.2502H22···C18xv3.0549
C27···H82.9243H22···C19xv2.8533
C27···H122.8815H22···C43x2.9908
C27···H183.2327H22···H5xv2.9370
C28···H123.1526H22···H13xv2.9279
C28···H223.2557H22···H14xv2.5116
C28···H243.1765H23···S1x3.3128
C28···H292.6456H23···N8ix3.1468
C29···H233.2472H23···C9xv3.4830
C29···H292.5721H23···C24ix3.3883
C30···H243.2247H23···C42ix3.1559
C30···H293.5389H23···H6xv2.7512
C31···H123.5185H23···H17ix2.5683
C31···H213.2460H23···H18ix3.5185
C32···H42.9833H23···H32ix2.8167
C32···H122.8986H24···N8ix3.2677
C32···H223.2321H24···C24ix3.1063
C33···H83.3689H24···C25ix3.2782
C33···H263.2664H24···H17ix2.8200
C33···H283.1687H24···H18ix3.1224
C33···H293.2082H24···H32ix3.2542
C34···H273.2409H25···O2i2.5093
C34···H293.4095H25···C5iv3.2571
C35···H283.2149H25···C47i3.1664
C36···H253.2336H25···H3iv2.7546
C37···H43.0689H26···S13.2479
C37···H82.9934H26···O2i2.9937
C37···H263.2280H26···N93.2955
C38···H172.7263H26···C5iv3.5358
C38···H212.5662H26···C18i3.5166
C38···H252.3159H26···C19i3.2047
C38···H303.2526H26···C432.9811
C38···H323.1437H26···C47i3.3628
C39···H212.5305H26···H2iv3.3092
C39···H252.7474H26···H3iv2.8206
C39···H313.2417H26···H13i3.2528
C40···H213.4799H26···H14i2.6600
C40···H253.3154H27···N93.1390
C40···H323.2088H27···N112.8889
C41···H253.4688H27···C19i3.2433
C41···H293.2373H27···C433.5527
C42···H173.3432H27···C452.9043
C42···H253.0698H27···H14i2.4833
C42···H303.2229H27···H15i3.4133
H1···H22.3421H28···S32.8068
H1···H53.3354H28···N113.4706
H2···H32.3429H28···C452.8971
H3···H42.3237H29···S4x3.4004
H4···H242.8079H29···N12x3.0394
H4···H282.9855H29···C46x2.8950
H5···H62.3314H29···H10i3.1637
H5···H132.3731H30···S3x2.9702
H6···H72.3591H30···N11x2.9110
H7···H82.3221H30···C14i2.9791
H8···H202.8150H30···C15i3.0277
H8···H283.1518H30···C45x2.6080
H9···H102.3350H30···H10i2.4658
H9···H133.1376H30···H11i2.5731
H10···H112.3511H31···Co2xi3.0294
H11···H122.3174H31···N9xi2.9846
H12···H203.0885H31···N10xi3.2347
H12···H243.1716H31···N12xi2.8535
H13···H142.3367H31···C43xi3.3429
H14···H152.3155H31···C46xi3.4367
H15···H162.3350H31···H11i3.5518
H17···H182.3429H32···O2i3.4697
H17···H213.4522H32···N9xi3.5847
H18···H192.3505H32···N12xi2.9685
H19···H202.3203H32···C30iv3.4865
H21···H222.3470H32···C31iv2.8544
H21···H292.4210H32···C32iv3.0956
H22···H232.3439H32···C46xi2.9911
H23···H242.3195H32···H4iv3.2220
H25···H262.3440H32···H23iv2.8167
H25···H293.1889H32···H24iv3.2542
H26···H272.3348
N1—Co1—N288.07 (8)N5—C27—C26122.8 (3)
N1—Co1—N385.76 (9)N6—C28—C22116.7 (2)
N1—Co1—N5178.82 (9)N6—C28—C29121.2 (3)
N1—Co1—N691.77 (8)C22—C28—C29121.8 (3)
N1—Co1—N795.06 (9)C28—C29—C30119.3 (3)
N2—Co1—N387.37 (9)C29—C30—C31119.2 (3)
N2—Co1—N591.20 (8)C30—C31—C32118.8 (3)
N2—Co1—N6179.85 (9)N6—C32—C31122.1 (3)
N2—Co1—N793.36 (9)N7—C33—C22119.1 (3)
N3—Co1—N593.28 (9)N7—C33—C34120.3 (3)
N3—Co1—N692.63 (9)C22—C33—C34120.6 (3)
N3—Co1—N7178.92 (9)C33—C34—C35120.0 (3)
N5—Co1—N688.96 (8)C34—C35—C36119.1 (3)
N5—Co1—N785.91 (9)C35—C36—C37118.5 (3)
N6—Co1—N786.65 (9)N7—C37—C36122.8 (3)
N9—Co2—N10111.04 (11)N8—C38—C22117.6 (2)
N9—Co2—N11110.63 (11)N8—C38—C39121.5 (3)
N9—Co2—N12107.81 (11)C22—C38—C39120.3 (3)
N10—Co2—N11109.15 (11)C38—C39—C40119.6 (3)
N10—Co2—N12111.24 (10)C39—C40—C41119.2 (3)
N11—Co2—N12106.88 (11)C40—C41—C42117.6 (3)
O3—O1—C4760.6 (13)N8—C42—C41124.5 (3)
O1—O3—C4771.1 (14)S1—C43—N9178.6 (3)
Co1—N1—C2118.89 (14)S2—C44—N10179.1 (3)
Co1—N1—C6119.8 (2)S3—C45—N11178.9 (3)
C2—N1—C6118.8 (3)S4—C46—N12178.7 (3)
Co1—N2—C7120.28 (17)O1—C47—O2122.7 (11)
Co1—N2—C11119.75 (19)O1—C47—O348.3 (9)
C7—N2—C11118.6 (3)O2—C47—O396.8 (13)
Co1—N3—C12120.76 (17)C2—C3—H1120.648
Co1—N3—C16119.70 (19)C4—C3—H1120.639
C12—N3—C16119.4 (3)C3—C4—H2120.093
C17—N4—C21117.6 (3)C5—C4—H2120.088
Co1—N5—C23119.30 (14)C4—C5—H3120.835
Co1—N5—C27119.56 (19)C6—C5—H3120.840
C23—N5—C27119.4 (2)N1—C6—H4118.707
Co1—N6—C28120.00 (17)C5—C6—H4118.717
Co1—N6—C32119.59 (19)C7—C8—H5120.059
C28—N6—C32118.9 (2)C9—C8—H5120.060
Co1—N7—C33120.10 (17)C8—C9—H6120.288
Co1—N7—C37120.5 (2)C10—C9—H6120.272
C33—N7—C37119.2 (3)C9—C10—H7121.141
C38—N8—C42117.5 (3)C11—C10—H7121.113
Co2—N9—C43169.4 (3)N2—C11—H8118.509
Co2—N10—C44171.0 (3)C10—C11—H8118.521
Co2—N11—C45174.2 (3)C12—C13—H9119.818
Co2—N12—C46174.0 (3)C14—C13—H9119.815
C2—C1—C7102.5 (2)C13—C14—H10120.331
C2—C1—C12110.85 (18)C15—C14—H10120.338
C2—C1—C17114.5 (2)C14—C15—H11121.052
C7—C1—C12112.1 (2)C16—C15—H11121.040
C7—C1—C17111.4 (2)N3—C16—H12118.388
C12—C1—C17105.6 (2)C15—C16—H12118.404
N1—C2—C1114.6 (2)C17—C18—H13121.038
N1—C2—C3121.6 (2)C19—C18—H13121.048
C1—C2—C3123.2 (3)C18—C19—H14119.260
C2—C3—C4118.7 (3)C20—C19—H14119.262
C3—C4—C5119.8 (3)C19—C20—H15121.247
C4—C5—C6118.3 (3)C21—C20—H15121.246
N1—C6—C5122.6 (3)N4—C21—H16118.606
N2—C7—C1116.6 (3)C20—C21—H16118.611
N2—C7—C8120.8 (3)C23—C24—H17120.344
C1—C7—C8122.2 (3)C25—C24—H17120.348
C7—C8—C9119.9 (3)C24—C25—H18120.300
C8—C9—C10119.4 (3)C26—C25—H18120.294
C9—C10—C11117.7 (3)C25—C26—H19120.921
N2—C11—C10123.0 (3)C27—C26—H19120.902
N3—C12—C1118.7 (3)N5—C27—H20118.623
N3—C12—C13119.7 (3)C26—C27—H20118.626
C1—C12—C13121.6 (3)C28—C29—H21120.376
C12—C13—C14120.4 (3)C30—C29—H21120.354
C13—C14—C15119.3 (3)C29—C30—H22120.399
C14—C15—C16117.9 (3)C31—C30—H22120.404
N3—C16—C15123.2 (3)C30—C31—H23120.602
N4—C17—C1118.2 (2)C32—C31—H23120.610
N4—C17—C18122.6 (3)N6—C32—H24118.943
C1—C17—C18118.5 (3)C31—C32—H24118.949
C17—C18—C19117.9 (3)C33—C34—H25120.015
C18—C19—C20121.5 (3)C35—C34—H25120.000
C19—C20—C21117.5 (3)C34—C35—H26120.458
N4—C21—C20122.8 (3)C36—C35—H26120.461
C23—C22—C28103.8 (2)C35—C36—H27120.743
C23—C22—C33109.86 (19)C37—C36—H27120.750
C23—C22—C38115.9 (2)N7—C37—H28118.600
C28—C22—C33111.8 (2)C36—C37—H28118.616
C28—C22—C38110.2 (2)C38—C39—H29120.186
C33—C22—C38105.4 (2)C40—C39—H29120.183
N5—C23—C22113.9 (2)C39—C40—H30120.402
N5—C23—C24120.9 (3)C41—C40—H30120.408
C22—C23—C24124.9 (3)C40—C41—H31121.178
C23—C24—C25119.3 (3)C42—C41—H31121.180
C24—C25—C26119.4 (3)N8—C42—H32117.763
C25—C26—C27118.2 (3)C41—C42—H32117.774
N1—Co1—N2—C7−32.62 (14)C38—N8—C42—C411.0 (5)
N1—Co1—N2—C11133.93 (14)C42—N8—C38—C22172.2 (3)
N2—Co1—N1—C233.86 (16)C42—N8—C38—C391.0 (4)
N2—Co1—N1—C6−128.18 (16)C2—C1—C7—N275.6 (3)
N1—Co1—N3—C1241.63 (13)C2—C1—C7—C8−97.0 (3)
N1—Co1—N3—C16−134.87 (13)C7—C1—C2—N1−72.0 (3)
N3—Co1—N1—C2−53.64 (16)C7—C1—C2—C399.2 (3)
N3—Co1—N1—C6144.32 (16)C2—C1—C12—N3−63.2 (3)
N1—Co1—N6—C28−150.37 (14)C2—C1—C12—C13115.6 (3)
N1—Co1—N6—C3243.69 (14)C12—C1—C2—N147.8 (3)
N6—Co1—N1—C2−146.15 (16)C12—C1—C2—C3−141.1 (3)
N6—Co1—N1—C651.82 (16)C2—C1—C17—N4−33.7 (3)
N1—Co1—N7—C33140.95 (14)C2—C1—C17—C18156.07 (19)
N1—Co1—N7—C37−43.96 (14)C17—C1—C2—N1167.16 (19)
N7—Co1—N1—C2127.06 (16)C17—C1—C2—C3−21.7 (4)
N7—Co1—N1—C6−34.97 (16)C7—C1—C12—N350.7 (3)
N2—Co1—N3—C12−46.63 (13)C7—C1—C12—C13−130.5 (2)
N2—Co1—N3—C16136.87 (13)C12—C1—C7—N2−43.3 (3)
N3—Co1—N2—C753.23 (14)C12—C1—C7—C8144.12 (19)
N3—Co1—N2—C11−140.23 (14)C7—C1—C17—N4−149.48 (18)
N2—Co1—N5—C23146.89 (16)C7—C1—C17—C1840.2 (3)
N2—Co1—N5—C27−48.33 (16)C17—C1—C7—N2−161.38 (17)
N5—Co1—N2—C7146.45 (14)C17—C1—C7—C826.0 (3)
N5—Co1—N2—C11−47.00 (14)C12—C1—C17—N488.6 (2)
N2—Co1—N7—C33−130.68 (14)C12—C1—C17—C18−81.7 (3)
N2—Co1—N7—C3744.40 (14)C17—C1—C12—N3172.23 (16)
N7—Co1—N2—C7−127.58 (14)C17—C1—C12—C13−9.0 (3)
N7—Co1—N2—C1138.97 (14)N1—C2—C3—C4−3.5 (4)
N3—Co1—N5—C23−125.68 (16)C1—C2—C3—C4−174.1 (2)
N3—Co1—N5—C2739.10 (16)C2—C3—C4—C50.8 (4)
N5—Co1—N3—C12−137.68 (13)C3—C4—C5—C60.8 (4)
N5—Co1—N3—C1645.82 (13)C4—C5—C6—N10.1 (5)
N3—Co1—N6—C28123.79 (14)N2—C7—C8—C97.0 (3)
N3—Co1—N6—C32−42.14 (14)C1—C7—C8—C9179.27 (17)
N6—Co1—N3—C12133.22 (13)C7—C8—C9—C10−0.3 (4)
N6—Co1—N3—C16−43.29 (13)C8—C9—C10—C11−4.3 (4)
N5—Co1—N6—C2830.56 (14)C9—C10—C11—N22.7 (4)
N5—Co1—N6—C32−135.37 (14)N3—C12—C13—C14−1.1 (3)
N6—Co1—N5—C23−33.11 (16)C1—C12—C13—C14−179.84 (17)
N6—Co1—N5—C27131.68 (16)C12—C13—C14—C150.1 (4)
N5—Co1—N7—C33−39.72 (14)C13—C14—C15—C160.0 (4)
N5—Co1—N7—C37135.36 (14)C14—C15—C16—N30.9 (4)
N7—Co1—N5—C2353.61 (16)N4—C17—C18—C195.0 (4)
N7—Co1—N5—C27−141.61 (16)C1—C17—C18—C19174.80 (19)
N6—Co1—N7—C3349.47 (14)C17—C18—C19—C20−2.6 (4)
N6—Co1—N7—C37−135.45 (14)C18—C19—C20—C21−0.1 (4)
N7—Co1—N6—C28−55.41 (14)C19—C20—C21—N40.6 (5)
N7—Co1—N6—C32138.66 (14)C23—C22—C28—N6−76.4 (3)
O3—O1—C47—O2−67.4 (13)C23—C22—C28—C2998.4 (3)
O3—O1—C47—O30.0 (13)C28—C22—C23—N571.0 (3)
C47—O1—O3—C470.00 (19)C28—C22—C23—C24−102.2 (3)
O1—O3—C47—O10.00 (15)C23—C22—C33—N766.2 (3)
O1—O3—C47—O2128.5 (9)C23—C22—C33—C34−112.5 (3)
Co1—N1—C2—C113.5 (3)C33—C22—C23—N5−48.7 (3)
Co1—N1—C2—C3−157.77 (15)C33—C22—C23—C24138.1 (3)
Co1—N1—C6—C5159.32 (18)C23—C22—C38—N829.4 (3)
C2—N1—C6—C5−2.7 (4)C23—C22—C38—C39−159.3 (2)
C6—N1—C2—C1175.7 (2)C38—C22—C23—N5−168.0 (2)
C6—N1—C2—C34.4 (4)C38—C22—C23—C2418.8 (4)
Co1—N2—C7—C1−14.6 (3)C28—C22—C33—N7−48.5 (3)
Co1—N2—C7—C8158.10 (13)C28—C22—C33—C34132.8 (2)
Co1—N2—C11—C10−163.01 (14)C33—C22—C28—N641.9 (3)
C7—N2—C11—C103.8 (3)C33—C22—C28—C29−143.27 (19)
C11—N2—C7—C1178.71 (17)C28—C22—C38—N8146.82 (19)
C11—N2—C7—C8−8.6 (3)C28—C22—C38—C39−41.9 (3)
Co1—N3—C12—C14.3 (3)C38—C22—C28—N6158.87 (17)
Co1—N3—C12—C13−174.53 (12)C38—C22—C28—C29−26.3 (3)
Co1—N3—C16—C15174.58 (14)C33—C22—C38—N8−92.4 (3)
C12—N3—C16—C15−2.0 (3)C33—C22—C38—C3978.9 (3)
C16—N3—C12—C1−179.21 (17)C38—C22—C33—N7−168.27 (17)
C16—N3—C12—C132.0 (3)C38—C22—C33—C3413.1 (3)
C17—N4—C21—C201.6 (4)N5—C23—C24—C253.7 (4)
C21—N4—C17—C1−174.3 (2)C22—C23—C24—C25176.5 (3)
C21—N4—C17—C18−4.5 (4)C23—C24—C25—C26−0.8 (4)
Co1—N5—C23—C22−13.1 (3)C24—C25—C26—C27−1.2 (4)
Co1—N5—C23—C24160.44 (15)C25—C26—C27—N50.6 (5)
Co1—N5—C27—C26−162.57 (17)N6—C28—C29—C30−5.3 (4)
C23—N5—C27—C262.2 (4)C22—C28—C29—C30−179.88 (18)
C27—N5—C23—C22−177.9 (2)C28—C29—C30—C31−1.3 (4)
C27—N5—C23—C24−4.4 (4)C29—C30—C31—C325.6 (4)
Co1—N6—C28—C2216.1 (3)C30—C31—C32—N6−3.7 (4)
Co1—N6—C28—C29−158.71 (13)N7—C33—C34—C352.5 (3)
Co1—N6—C32—C31163.28 (14)C22—C33—C34—C35−178.80 (17)
C28—N6—C32—C31−2.8 (3)C33—C34—C35—C360.6 (4)
C32—N6—C28—C22−177.87 (17)C34—C35—C36—C37−2.3 (4)
C32—N6—C28—C297.3 (3)C35—C36—C37—N71.0 (4)
Co1—N7—C33—C22−7.4 (3)N8—C38—C39—C40−2.3 (4)
Co1—N7—C33—C34171.31 (12)C22—C38—C39—C40−173.3 (2)
Co1—N7—C37—C36−173.03 (14)C38—C39—C40—C411.7 (4)
C33—N7—C37—C362.1 (4)C39—C40—C41—C420.2 (4)
C37—N7—C33—C22177.50 (17)C40—C41—C42—N8−1.6 (5)
C37—N7—C33—C34−3.8 (3)
Symmetry codes: (i) x, y, z+1; (ii) −x+1, y−1/2, −z; (iii) x, y, z−1; (iv) x−1, y, z; (v) −x+1, y+1/2, −z; (vi) x−1, y, z−1; (vii) −x+1, y−1/2, −z+1; (viii) x+1, y, z+1; (ix) x+1, y, z; (x) −x+2, y+1/2, −z+1; (xi) −x+1, y+1/2, −z+1; (xii) −x+2, y−1/2, −z+1; (xiii) x−1, y, z+1; (xiv) −x+2, y−1/2, −z; (xv) −x+2, y+1/2, −z; (xvi) x+1, y, z−1.
Selected bond lengths (Å) top
Co1—N12.169 (3)Co1—N52.166 (2)
Co1—N21.999 (2)Co1—N61.996 (2)
Co1—N31.923 (3)Co1—N71.923 (3)
 

Acknowledgements

This work was supported by the fund Grant-in-Aids for Science Research (No. 25410078) from the Ministry of Education, Culture, Sports, Science and Technology of Japan.

References

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ISSN: 2056-9890
Volume 70| Part 3| March 2014| Pages m96-m97
doi:10.1107/S160053681400289X
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