The complex cation of the title compound, [Co
2(C
2H
3O
2)
3(OH)
2(C
10H
9N
3)
2](C
2H
3O
2)·4H
2O, has a [Co
2(μ-OH)
2(μ-OAc)(OAc)
2(bpa)
2]
+ dimeric core [bpa is bis(2-pyridyl)amine and OAc is acetate], in which two Co
III centers are linked by two OH
− and one OAc
− bridges with a Co
Co separation of 2.8276 (10) Å. Each Co
III ion has an approximate octahedral geometry, coordinated by two pyridyl N atoms of the terminal bpa ligand, and four O-atom donors derived from two OH
− bridges, one OAc
− bridge and a monodentate coordinated OAc
− anion. Intramolecular and intermolecular hydrogen-bonding interactions stabilize this structure.
Supporting information
CCDC reference: 223523
Key indicators
- Single-crystal X-ray study
- T = 298 K
- Mean (C-C) = 0.008 Å
- H-atom completeness 81%
- R factor = 0.048
- wR factor = 0.142
- Data-to-parameter ratio = 14.5
checkCIF/PLATON results
No syntax errors found
Alert level A
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) ....... O11
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) ....... O12
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) ....... O13
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) ....... O14
Alert level B
PLAT430_ALERT_2_B Short Inter D...A Contact O6 .. O13 .. 2.81 Ang.
PLAT430_ALERT_2_B Short Inter D...A Contact O9 .. O13 .. 2.71 Ang.
PLAT430_ALERT_2_B Short Inter D...A Contact O10 .. O12 .. 2.67 Ang.
PLAT430_ALERT_2_B Short Inter D...A Contact O11 .. O12 .. 2.64 Ang.
PLAT430_ALERT_2_B Short Inter D...A Contact O11 .. O14 .. 2.78 Ang.
PLAT430_ALERT_2_B Short Inter D...A Contact O13 .. O14 .. 2.59 Ang.
Alert level C
CHEMW03_ALERT_2_C The ratio of given/expected molecular weight as
calculated from the _atom_site* data lies outside
the range 0.99 <> 1.01
From the CIF: _cell_formula_units_Z 2
From the CIF: _chemical_formula_weight 802.52
TEST: Calculate formula weight from _atom_site_*
atom mass num sum
C 12.01 28.00 336.31
H 1.01 32.00 32.26
N 14.01 6.00 84.04
O 16.00 14.00 223.99
Co 58.93 2.00 117.87
Calculated formula weight 794.46
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ?
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ?
PLAT043_ALERT_1_C Check Reported Molecular Weight ................ 802.52
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)... ?
PLAT242_ALERT_2_C Check Low U(eq) as Compared to Neighbors .... C23
PLAT242_ALERT_2_C Check Low U(eq) as Compared to Neighbors .... C25
PLAT244_ALERT_4_C Low Solvent U(eq) as Compared to Neighbors .... C27
PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 8
PLAT380_ALERT_4_C Incorrectly Oriented X(sp2)-Methyl Moiety ...... C28
PLAT430_ALERT_2_C Short Inter D...A Contact O8 .. O12 .. 2.85 Ang.
PLAT601_ALERT_2_C Structure Contains Solvent Accessible VOIDS of . 62.00 A 3
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 2
C2 H3 O2
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 3
O
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 4
O
Alert level G
FORMU01_ALERT_2_G There is a discrepancy between the atom counts in the
_chemical_formula_sum and the formula from the _atom_site* data.
Atom count from _chemical_formula_sum:C28 H40 Co2 N6 O14
Atom count from the _atom_site data: C28 H32 Co2 N6 O14
CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected.
CELLZ01_ALERT_1_G WARNING: H atoms missing from atom site list. Is this intentional?
From the CIF: _cell_formula_units_Z 2
From the CIF: _chemical_formula_sum C28 H40 Co2 N6 O14
TEST: Compare cell contents of formula and atom_site data
atom Z*formula cif sites diff
C 56.00 56.00 0.00
H 80.00 64.00 16.00
Co 4.00 4.00 0.00
N 12.00 12.00 0.00
O 28.00 28.00 0.00
4 ALERT level A = In general: serious problem
6 ALERT level B = Potentially serious problem
15 ALERT level C = Check and explain
3 ALERT level G = General alerts; check
6 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
16 ALERT type 2 Indicator that the structure model may be wrong or deficient
1 ALERT type 3 Indicator that the structure quality may be low
5 ALERT type 4 Improvement, methodology, query or suggestion
Data collection: SMART (Bruker, 1998); cell refinement: SMART; data reduction: SAINT (Bruker, 1998); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: XP in SHELXTL (Bruker, 1998); software used to prepare material for publication: SHELXL97.
Di-µ-acetato-µ-hydroxo-bis{acetato[bis(2-pyridyl)amine]cobalt(II)} acetate
tetrahydrate
top
Crystal data top
[Co2(C2H3O2)3(OH)2(C10H9N3)2](C2H3O2)·4H2O | Z = 2 |
Mr = 802.52 | F(000) = 832 |
Triclinic, P1 | Dx = 1.436 Mg m−3 |
Hall symbol: -P 1 | Mo Kα radiation, λ = 0.71073 Å |
a = 11.285 (3) Å | Cell parameters from 957 reflections |
b = 11.862 (3) Å | θ = 1.6–22.4° |
c = 16.449 (4) Å | µ = 0.96 mm−1 |
α = 80.970 (4)° | T = 298 K |
β = 71.818 (4)° | Block, red |
γ = 62.518 (4)° | 0.38 × 0.30 × 0.24 mm |
V = 1855.7 (8) Å3 | |
Data collection top
Bruker SMART 1000 diffractometer | 6534 independent reflections |
Radiation source: fine-focus sealed tube | 4413 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.028 |
ω scans | θmax = 25.0°, θmin = 1.3° |
Absorption correction: multi-scan (SADABS; Sheldrick, 1997) | h = −7→13 |
Tmin = 0.711, Tmax = 0.802 | k = −13→14 |
7796 measured reflections | l = −17→19 |
Refinement top
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.048 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.142 | H-atom parameters constrained |
S = 1.00 | w = 1/[σ2(Fo2) + (0.0765P)2] where P = (Fo2 + 2Fc2)/3 |
6534 reflections | (Δ/σ)max = 0.001 |
451 parameters | Δρmax = 0.65 e Å−3 |
2 restraints | Δρmin = −0.32 e Å−3 |
Special details top
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
planes. |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor
wR and goodness of fit S are based on F2, conventional
R-factors R are based on F, with F set to zero for
negative F2. The threshold expression of F2 >
σ(F2) is used only for calculating R-factors(gt) etc.
and is not relevant to the choice of reflections for refinement.
R-factors based on F2 are statistically about twice as large
as those based on F, and R- factors based on ALL data will be
even larger. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
Co1 | 0.18256 (5) | 0.27512 (5) | 0.65589 (3) | 0.03275 (17) | |
Co2 | 0.12052 (5) | 0.21686 (5) | 0.83298 (3) | 0.03289 (17) | |
N1 | 0.1210 (3) | 0.4320 (3) | 0.5904 (2) | 0.0367 (8) | |
N2 | 0.2951 (4) | 0.3407 (4) | 0.4637 (2) | 0.0447 (9) | |
H2B | 0.3558 | 0.3543 | 0.4220 | 0.054* | |
N3 | 0.2618 (3) | 0.1754 (3) | 0.5535 (2) | 0.0365 (8) | |
N4 | −0.0054 (3) | 0.3187 (3) | 0.9318 (2) | 0.0364 (8) | |
N5 | 0.0972 (4) | 0.1614 (4) | 1.0273 (2) | 0.0465 (9) | |
H5A | 0.1276 | 0.1511 | 1.0711 | 0.056* | |
N6 | 0.1475 (3) | 0.0627 (3) | 0.8998 (2) | 0.0368 (8) | |
O1 | 0.0988 (3) | 0.3613 (2) | 0.76129 (15) | 0.0339 (6) | |
H1 | 0.1363 | 0.4056 | 0.7670 | 0.051* | |
O2 | 0.2330 (3) | 0.1305 (2) | 0.72888 (16) | 0.0351 (6) | |
H2 | 0.3161 | 0.1070 | 0.7294 | 0.053* | |
O3 | 0.0150 (3) | 0.2630 (3) | 0.66836 (17) | 0.0380 (7) | |
O4 | −0.0345 (3) | 0.2148 (3) | 0.81002 (17) | 0.0397 (7) | |
O5 | 0.3569 (3) | 0.2769 (3) | 0.63487 (17) | 0.0397 (7) | |
O6 | 0.2938 (4) | 0.4433 (3) | 0.7138 (2) | 0.0616 (9) | |
O7 | 0.2662 (3) | 0.2239 (3) | 0.86408 (17) | 0.0395 (7) | |
O8 | 0.4477 (3) | 0.0537 (3) | 0.7954 (2) | 0.0638 (10) | |
C1 | 0.0113 (4) | 0.5369 (4) | 0.6308 (3) | 0.0432 (11) | |
H1A | −0.0423 | 0.5270 | 0.6848 | 0.052* | |
C2 | −0.0233 (5) | 0.6559 (4) | 0.5956 (3) | 0.0501 (12) | |
H2A | −0.0978 | 0.7262 | 0.6252 | 0.060* | |
C3 | 0.0555 (5) | 0.6696 (5) | 0.5142 (3) | 0.0580 (13) | |
H3A | 0.0357 | 0.7499 | 0.4891 | 0.070* | |
C4 | 0.1613 (5) | 0.5655 (5) | 0.4716 (3) | 0.0529 (12) | |
H4A | 0.2133 | 0.5741 | 0.4168 | 0.063* | |
C5 | 0.1930 (4) | 0.4445 (4) | 0.5099 (3) | 0.0388 (10) | |
C6 | 0.3132 (4) | 0.2176 (4) | 0.4753 (3) | 0.0391 (10) | |
C7 | 0.3837 (5) | 0.1359 (5) | 0.4051 (3) | 0.0521 (12) | |
H7A | 0.4219 | 0.1643 | 0.3522 | 0.063* | |
C8 | 0.3960 (5) | 0.0155 (5) | 0.4145 (3) | 0.0597 (14) | |
H8A | 0.4426 | −0.0391 | 0.3683 | 0.072* | |
C9 | 0.3380 (5) | −0.0248 (5) | 0.4940 (3) | 0.0596 (13) | |
H9A | 0.3432 | −0.1062 | 0.5016 | 0.072* | |
C10 | 0.2739 (5) | 0.0564 (4) | 0.5603 (3) | 0.0476 (11) | |
H10A | 0.2361 | 0.0282 | 0.6134 | 0.057* | |
C11 | −0.1062 (4) | 0.4360 (4) | 0.9201 (3) | 0.0439 (11) | |
H11A | −0.1190 | 0.4590 | 0.8657 | 0.053* | |
C12 | −0.1891 (5) | 0.5213 (5) | 0.9842 (3) | 0.0552 (12) | |
H12A | −0.2572 | 0.6002 | 0.9737 | 0.066* | |
C13 | −0.1698 (5) | 0.4880 (5) | 1.0661 (3) | 0.0573 (13) | |
H13A | −0.2229 | 0.5452 | 1.1108 | 0.069* | |
C14 | −0.0713 (5) | 0.3698 (5) | 1.0793 (3) | 0.0513 (12) | |
H14A | −0.0567 | 0.3459 | 1.1333 | 0.062* | |
C15 | 0.0079 (4) | 0.2841 (4) | 1.0113 (3) | 0.0397 (10) | |
C16 | 0.1444 (4) | 0.0530 (4) | 0.9829 (3) | 0.0421 (10) | |
C17 | 0.1865 (5) | −0.0634 (5) | 1.0250 (3) | 0.0519 (12) | |
H17A | 0.1854 | −0.0679 | 1.0822 | 0.062* | |
C18 | 0.2295 (5) | −0.1714 (5) | 0.9831 (3) | 0.0583 (13) | |
H18A | 0.2597 | −0.2501 | 1.0107 | 0.070* | |
C19 | 0.2276 (5) | −0.1619 (5) | 0.8977 (3) | 0.0548 (13) | |
H19A | 0.2544 | −0.2338 | 0.8677 | 0.066* | |
C20 | 0.1860 (5) | −0.0457 (4) | 0.8598 (3) | 0.0449 (11) | |
H20A | 0.1835 | −0.0395 | 0.8033 | 0.054* | |
C21 | −0.0563 (4) | 0.2336 (4) | 0.7368 (3) | 0.0381 (10) | |
C22 | −0.1772 (5) | 0.2186 (5) | 0.7297 (3) | 0.0591 (14) | |
H22A | −0.1828 | 0.2349 | 0.6716 | 0.089* | |
H22B | −0.2612 | 0.2777 | 0.7667 | 0.089* | |
H22C | −0.1652 | 0.1335 | 0.7461 | 0.089* | |
C23 | 0.3800 (5) | 0.3605 (5) | 0.6608 (3) | 0.0451 (11) | |
C24 | 0.5242 (6) | 0.3509 (6) | 0.6207 (4) | 0.088 (2) | |
H24A | 0.5331 | 0.4156 | 0.6433 | 0.133* | |
H24B | 0.5397 | 0.3623 | 0.5598 | 0.133* | |
H24C | 0.5914 | 0.2688 | 0.6333 | 0.133* | |
C25 | 0.3933 (5) | 0.1425 (5) | 0.8457 (3) | 0.0461 (11) | |
C26 | 0.4803 (6) | 0.1585 (6) | 0.8926 (4) | 0.084 (2) | |
H26A | 0.5742 | 0.0941 | 0.8749 | 0.126* | |
H26B | 0.4432 | 0.1507 | 0.9531 | 0.126* | |
H26C | 0.4787 | 0.2409 | 0.8795 | 0.126* | |
C27 | 0.3827 (6) | 0.4160 (5) | 1.2359 (4) | 0.0703 (16) | |
C28 | 0.4501 (7) | 0.4698 (7) | 1.1559 (4) | 0.108 (3) | |
H28A | 0.5209 | 0.4846 | 1.1663 | 0.161* | |
H28B | 0.3813 | 0.5486 | 1.1402 | 0.161* | |
H28C | 0.4911 | 0.4106 | 1.1102 | 0.161* | |
O9 | 0.4255 (5) | 0.3996 (5) | 1.3002 (3) | 0.0906 (14) | |
O10 | 0.2883 (5) | 0.3914 (5) | 1.2337 (3) | 0.1084 (16) | |
O11 | 0.1136 (6) | 0.1061 (5) | 1.1973 (3) | 0.1103 (17) | |
O12 | 0.3096 (6) | 0.1719 (5) | 1.1931 (5) | 0.162 (3) | |
O13 | 0.3041 (6) | 0.6766 (5) | 0.7084 (4) | 0.135 (2) | |
O14 | 0.8948 (8) | 0.1347 (8) | 0.3422 (5) | 0.195 (3) | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Co1 | 0.0336 (3) | 0.0343 (3) | 0.0279 (3) | −0.0146 (3) | −0.0046 (2) | −0.0031 (2) |
Co2 | 0.0342 (3) | 0.0334 (3) | 0.0279 (3) | −0.0141 (3) | −0.0042 (2) | −0.0032 (2) |
N1 | 0.0377 (19) | 0.038 (2) | 0.0335 (19) | −0.0171 (17) | −0.0080 (16) | −0.0015 (16) |
N2 | 0.048 (2) | 0.052 (2) | 0.0327 (19) | −0.027 (2) | −0.0009 (17) | −0.0006 (18) |
N3 | 0.0367 (19) | 0.039 (2) | 0.0316 (18) | −0.0154 (17) | −0.0076 (15) | −0.0035 (16) |
N4 | 0.0386 (19) | 0.040 (2) | 0.0289 (18) | −0.0174 (17) | −0.0048 (15) | −0.0037 (15) |
N5 | 0.056 (2) | 0.053 (3) | 0.0296 (19) | −0.022 (2) | −0.0147 (17) | 0.0020 (17) |
N6 | 0.0381 (19) | 0.037 (2) | 0.0339 (19) | −0.0176 (16) | −0.0057 (15) | −0.0027 (16) |
O1 | 0.0389 (15) | 0.0316 (16) | 0.0293 (14) | −0.0160 (13) | −0.0051 (12) | −0.0025 (12) |
O2 | 0.0358 (15) | 0.0323 (16) | 0.0329 (15) | −0.0112 (13) | −0.0089 (12) | −0.0020 (12) |
O3 | 0.0350 (15) | 0.0441 (18) | 0.0338 (16) | −0.0187 (14) | −0.0067 (13) | 0.0012 (13) |
O4 | 0.0396 (16) | 0.0432 (18) | 0.0355 (16) | −0.0208 (14) | −0.0074 (13) | 0.0036 (13) |
O5 | 0.0359 (16) | 0.0437 (18) | 0.0397 (16) | −0.0180 (14) | −0.0071 (13) | −0.0062 (14) |
O6 | 0.067 (2) | 0.064 (2) | 0.063 (2) | −0.043 (2) | 0.0052 (18) | −0.0249 (19) |
O7 | 0.0400 (16) | 0.0374 (17) | 0.0379 (16) | −0.0151 (14) | −0.0079 (13) | −0.0044 (13) |
O8 | 0.0431 (19) | 0.066 (2) | 0.063 (2) | −0.0008 (17) | −0.0136 (17) | −0.0269 (19) |
C1 | 0.037 (2) | 0.048 (3) | 0.039 (2) | −0.015 (2) | −0.007 (2) | −0.004 (2) |
C2 | 0.050 (3) | 0.041 (3) | 0.053 (3) | −0.012 (2) | −0.020 (2) | 0.001 (2) |
C3 | 0.072 (3) | 0.044 (3) | 0.057 (3) | −0.022 (3) | −0.025 (3) | 0.009 (3) |
C4 | 0.062 (3) | 0.061 (3) | 0.035 (3) | −0.032 (3) | −0.009 (2) | 0.007 (2) |
C5 | 0.042 (2) | 0.046 (3) | 0.034 (2) | −0.024 (2) | −0.012 (2) | 0.004 (2) |
C6 | 0.032 (2) | 0.048 (3) | 0.036 (2) | −0.017 (2) | −0.0084 (19) | −0.004 (2) |
C7 | 0.050 (3) | 0.064 (3) | 0.034 (2) | −0.020 (3) | −0.003 (2) | −0.008 (2) |
C8 | 0.059 (3) | 0.058 (4) | 0.048 (3) | −0.013 (3) | −0.007 (2) | −0.020 (3) |
C9 | 0.069 (3) | 0.044 (3) | 0.057 (3) | −0.018 (3) | −0.010 (3) | −0.015 (3) |
C10 | 0.058 (3) | 0.045 (3) | 0.039 (3) | −0.023 (2) | −0.011 (2) | −0.002 (2) |
C11 | 0.042 (2) | 0.039 (3) | 0.038 (2) | −0.013 (2) | 0.001 (2) | −0.006 (2) |
C12 | 0.051 (3) | 0.043 (3) | 0.055 (3) | −0.013 (2) | −0.002 (2) | −0.010 (2) |
C13 | 0.057 (3) | 0.056 (3) | 0.053 (3) | −0.024 (3) | 0.004 (2) | −0.025 (3) |
C14 | 0.058 (3) | 0.064 (3) | 0.035 (2) | −0.032 (3) | −0.002 (2) | −0.013 (2) |
C15 | 0.039 (2) | 0.046 (3) | 0.037 (2) | −0.022 (2) | −0.007 (2) | −0.003 (2) |
C16 | 0.042 (2) | 0.048 (3) | 0.037 (2) | −0.022 (2) | −0.008 (2) | −0.002 (2) |
C17 | 0.057 (3) | 0.055 (3) | 0.042 (3) | −0.024 (3) | −0.017 (2) | 0.012 (2) |
C18 | 0.058 (3) | 0.042 (3) | 0.065 (3) | −0.020 (3) | −0.016 (3) | 0.015 (3) |
C19 | 0.062 (3) | 0.042 (3) | 0.057 (3) | −0.025 (3) | −0.009 (3) | −0.002 (2) |
C20 | 0.051 (3) | 0.042 (3) | 0.040 (2) | −0.022 (2) | −0.007 (2) | −0.001 (2) |
C21 | 0.033 (2) | 0.037 (2) | 0.042 (3) | −0.0144 (19) | −0.010 (2) | 0.000 (2) |
C22 | 0.052 (3) | 0.086 (4) | 0.054 (3) | −0.043 (3) | −0.019 (2) | 0.014 (3) |
C23 | 0.044 (3) | 0.051 (3) | 0.047 (3) | −0.027 (2) | −0.011 (2) | −0.002 (2) |
C24 | 0.053 (3) | 0.106 (5) | 0.118 (5) | −0.048 (4) | 0.004 (3) | −0.047 (4) |
C25 | 0.039 (3) | 0.054 (3) | 0.040 (3) | −0.018 (2) | −0.007 (2) | −0.005 (2) |
C26 | 0.052 (3) | 0.090 (5) | 0.115 (5) | −0.017 (3) | −0.036 (4) | −0.030 (4) |
C27 | 0.060 (4) | 0.057 (4) | 0.068 (4) | −0.019 (3) | 0.009 (3) | −0.009 (3) |
C28 | 0.103 (5) | 0.113 (6) | 0.061 (4) | −0.034 (5) | 0.004 (4) | 0.022 (4) |
O9 | 0.106 (3) | 0.127 (4) | 0.054 (2) | −0.077 (3) | −0.003 (2) | 0.005 (3) |
O10 | 0.072 (3) | 0.120 (4) | 0.123 (4) | −0.039 (3) | −0.019 (3) | −0.002 (3) |
O11 | 0.178 (5) | 0.108 (4) | 0.071 (3) | −0.069 (4) | −0.067 (3) | 0.016 (3) |
O12 | 0.117 (4) | 0.103 (4) | 0.274 (8) | −0.004 (3) | −0.112 (5) | −0.046 (5) |
O13 | 0.133 (5) | 0.103 (4) | 0.182 (5) | −0.071 (4) | −0.012 (4) | −0.036 (4) |
O14 | 0.183 (7) | 0.233 (8) | 0.189 (7) | −0.127 (7) | −0.034 (6) | 0.027 (6) |
Geometric parameters (Å, º) top
Co1—O2 | 1.894 (3) | C6—C7 | 1.404 (6) |
Co1—O1 | 1.894 (3) | C7—C8 | 1.358 (7) |
Co1—O5 | 1.898 (3) | C7—H7A | 0.9300 |
Co1—O3 | 1.907 (3) | C8—C9 | 1.388 (7) |
Co1—N3 | 1.934 (3) | C8—H8A | 0.9300 |
Co1—N1 | 1.937 (3) | C9—C10 | 1.354 (6) |
Co1—Co2 | 2.8276 (10) | C9—H9A | 0.9300 |
Co2—O1 | 1.883 (3) | C10—H10A | 0.9300 |
Co2—O2 | 1.894 (3) | C11—C12 | 1.362 (6) |
Co2—O7 | 1.907 (3) | C11—H11A | 0.9300 |
Co2—O4 | 1.913 (3) | C12—C13 | 1.399 (7) |
Co2—N6 | 1.925 (3) | C12—H12A | 0.9300 |
Co2—N4 | 1.926 (3) | C13—C14 | 1.365 (7) |
N1—C5 | 1.348 (5) | C13—H13A | 0.9300 |
N1—C1 | 1.359 (5) | C14—C15 | 1.406 (6) |
N2—C5 | 1.364 (5) | C14—H14A | 0.9300 |
N2—C6 | 1.368 (5) | C16—C17 | 1.383 (6) |
N2—H2B | 0.8600 | C17—C18 | 1.358 (7) |
N3—C10 | 1.345 (5) | C17—H17A | 0.9300 |
N3—C6 | 1.358 (5) | C18—C19 | 1.397 (7) |
N4—C15 | 1.341 (5) | C18—H18A | 0.9300 |
N4—C11 | 1.363 (5) | C19—C20 | 1.351 (6) |
N5—C16 | 1.374 (5) | C19—H19A | 0.9300 |
N5—C15 | 1.377 (5) | C20—H20A | 0.9300 |
N5—H5A | 0.8600 | C21—C22 | 1.497 (6) |
N6—C16 | 1.346 (5) | C22—H22A | 0.9600 |
N6—C20 | 1.359 (5) | C22—H22B | 0.9600 |
O1—H1 | 0.8419 | C22—H22C | 0.9600 |
O2—H2 | 0.8482 | C23—C24 | 1.510 (6) |
O3—C21 | 1.268 (5) | C24—H24A | 0.9600 |
O4—C21 | 1.269 (5) | C24—H24B | 0.9600 |
O5—C23 | 1.293 (5) | C24—H24C | 0.9600 |
O6—C23 | 1.237 (5) | C25—C26 | 1.512 (6) |
O7—C25 | 1.274 (5) | C26—H26A | 0.9600 |
O8—C25 | 1.238 (5) | C26—H26B | 0.9600 |
C1—C2 | 1.363 (6) | C26—H26C | 0.9600 |
C1—H1A | 0.9300 | C27—O10 | 1.240 (7) |
C2—C3 | 1.390 (6) | C27—O9 | 1.247 (7) |
C2—H2A | 0.9300 | C27—C28 | 1.510 (8) |
C3—C4 | 1.352 (7) | C28—H28A | 0.9600 |
C3—H3A | 0.9300 | C28—H28B | 0.9600 |
C4—C5 | 1.402 (6) | C28—H28C | 0.9600 |
C4—H4A | 0.9300 | | |
| | | |
O2—Co1—O1 | 82.21 (11) | N1—C5—C4 | 120.0 (4) |
O2—Co1—O5 | 91.74 (12) | N2—C5—C4 | 119.0 (4) |
O1—Co1—O5 | 96.43 (11) | N3—C6—N2 | 120.3 (4) |
O2—Co1—O3 | 88.09 (12) | N3—C6—C7 | 120.4 (4) |
O1—Co1—O3 | 88.78 (11) | N2—C6—C7 | 119.3 (4) |
O5—Co1—O3 | 174.72 (12) | C8—C7—C6 | 120.0 (4) |
O2—Co1—N3 | 93.70 (13) | C8—C7—H7A | 120.0 |
O1—Co1—N3 | 174.61 (12) | C6—C7—H7A | 120.0 |
O5—Co1—N3 | 87.18 (13) | C7—C8—C9 | 119.1 (5) |
O3—Co1—N3 | 87.56 (13) | C7—C8—H8A | 120.5 |
O2—Co1—N1 | 174.86 (12) | C9—C8—H8A | 120.5 |
O1—Co1—N1 | 92.68 (13) | C10—C9—C8 | 118.8 (5) |
O5—Co1—N1 | 89.44 (13) | C10—C9—H9A | 120.6 |
O3—Co1—N1 | 91.19 (13) | C8—C9—H9A | 120.6 |
N3—Co1—N1 | 91.35 (14) | N3—C10—C9 | 123.7 (4) |
O2—Co1—Co2 | 41.71 (8) | N3—C10—H10A | 118.2 |
O1—Co1—Co2 | 41.38 (8) | C9—C10—H10A | 118.2 |
O5—Co1—Co2 | 102.07 (9) | C12—C11—N4 | 123.3 (4) |
O3—Co1—Co2 | 81.27 (8) | C12—C11—H11A | 118.3 |
N3—Co1—Co2 | 133.92 (10) | N4—C11—H11A | 118.3 |
N1—Co1—Co2 | 133.15 (10) | C11—C12—C13 | 118.7 (5) |
O1—Co2—O2 | 82.50 (11) | C11—C12—H12A | 120.6 |
O1—Co2—O7 | 91.51 (12) | C13—C12—H12A | 120.6 |
O2—Co2—O7 | 96.08 (12) | C14—C13—C12 | 118.7 (5) |
O1—Co2—O4 | 89.55 (12) | C14—C13—H13A | 120.7 |
O2—Co2—O4 | 88.18 (12) | C12—C13—H13A | 120.7 |
O7—Co2—O4 | 175.71 (12) | C13—C14—C15 | 120.0 (4) |
O1—Co2—N6 | 176.31 (12) | C13—C14—H14A | 120.0 |
O2—Co2—N6 | 93.92 (13) | C15—C14—H14A | 120.0 |
O7—Co2—N6 | 89.77 (13) | N4—C15—N5 | 119.5 (4) |
O4—Co2—N6 | 89.43 (13) | N4—C15—C14 | 121.2 (4) |
O1—Co2—N4 | 92.29 (13) | N5—C15—C14 | 119.2 (4) |
O2—Co2—N4 | 173.92 (13) | N6—C16—N5 | 119.3 (4) |
O7—Co2—N4 | 87.16 (13) | N6—C16—C17 | 121.5 (4) |
O4—Co2—N4 | 88.65 (13) | N5—C16—C17 | 119.2 (4) |
N6—Co2—N4 | 91.23 (14) | C18—C17—C16 | 120.2 (4) |
O1—Co2—Co1 | 41.67 (8) | C18—C17—H17A | 119.9 |
O2—Co2—Co1 | 41.71 (8) | C16—C17—H17A | 119.9 |
O7—Co2—Co1 | 101.72 (8) | C17—C18—C19 | 118.8 (5) |
O4—Co2—Co1 | 81.81 (8) | C17—C18—H18A | 120.6 |
N6—Co2—Co1 | 134.65 (10) | C19—C18—H18A | 120.6 |
N4—Co2—Co1 | 132.58 (10) | C20—C19—C18 | 118.4 (5) |
C5—N1—C1 | 118.8 (4) | C20—C19—H19A | 120.8 |
C5—N1—Co1 | 122.2 (3) | C18—C19—H19A | 120.8 |
C1—N1—Co1 | 118.4 (3) | C19—C20—N6 | 123.7 (4) |
C5—N2—C6 | 128.2 (4) | C19—C20—H20A | 118.2 |
C5—N2—H2B | 115.9 | N6—C20—H20A | 118.2 |
C6—N2—H2B | 115.9 | O3—C21—O4 | 126.6 (4) |
C10—N3—C6 | 118.0 (4) | O3—C21—C22 | 116.2 (4) |
C10—N3—Co1 | 119.0 (3) | O4—C21—C22 | 117.2 (4) |
C6—N3—Co1 | 122.9 (3) | C21—C22—H22A | 109.5 |
C15—N4—C11 | 117.9 (4) | C21—C22—H22B | 109.5 |
C15—N4—Co2 | 123.0 (3) | H22A—C22—H22B | 109.5 |
C11—N4—Co2 | 118.9 (3) | C21—C22—H22C | 109.5 |
C16—N5—C15 | 128.8 (4) | H22A—C22—H22C | 109.5 |
C16—N5—H5A | 115.6 | H22B—C22—H22C | 109.5 |
C15—N5—H5A | 115.6 | O6—C23—O5 | 124.6 (4) |
C16—N6—C20 | 117.4 (4) | O6—C23—C24 | 120.8 (4) |
C16—N6—Co2 | 123.3 (3) | O5—C23—C24 | 114.6 (4) |
C20—N6—Co2 | 119.0 (3) | C23—C24—H24A | 109.5 |
Co2—O1—Co1 | 96.94 (12) | C23—C24—H24B | 109.5 |
Co2—O1—H1 | 117.2 | H24A—C24—H24B | 109.5 |
Co1—O1—H1 | 113.2 | C23—C24—H24C | 109.5 |
Co1—O2—Co2 | 96.58 (12) | H24A—C24—H24C | 109.5 |
Co1—O2—H2 | 108.3 | H24B—C24—H24C | 109.5 |
Co2—O2—H2 | 105.6 | O8—C25—O7 | 125.9 (4) |
C21—O3—Co1 | 125.6 (3) | O8—C25—C26 | 119.4 (4) |
C21—O4—Co2 | 124.7 (3) | O7—C25—C26 | 114.7 (4) |
C23—O5—Co1 | 126.8 (3) | C25—C26—H26A | 109.5 |
C25—O7—Co2 | 126.3 (3) | C25—C26—H26B | 109.5 |
N1—C1—C2 | 122.7 (4) | H26A—C26—H26B | 109.5 |
N1—C1—H1A | 118.7 | C25—C26—H26C | 109.5 |
C2—C1—H1A | 118.7 | H26A—C26—H26C | 109.5 |
C1—C2—C3 | 118.4 (4) | H26B—C26—H26C | 109.5 |
C1—C2—H2A | 120.8 | O10—C27—O9 | 124.3 (6) |
C3—C2—H2A | 120.8 | O10—C27—C28 | 118.0 (7) |
C4—C3—C2 | 119.6 (5) | O9—C27—C28 | 117.7 (6) |
C4—C3—H3A | 120.2 | C27—C28—H28A | 109.5 |
C2—C3—H3A | 120.2 | C27—C28—H28B | 109.5 |
C3—C4—C5 | 120.3 (4) | H28A—C28—H28B | 109.5 |
C3—C4—H4A | 119.8 | C27—C28—H28C | 109.5 |
C5—C4—H4A | 119.8 | H28A—C28—H28C | 109.5 |
N1—C5—N2 | 121.0 (4) | H28B—C28—H28C | 109.5 |
| | | |
O2—Co1—Co2—O1 | 164.87 (17) | O1—Co2—O2—Co1 | −10.08 (11) |
O5—Co1—Co2—O1 | 86.01 (15) | O7—Co2—O2—Co1 | −100.81 (12) |
O3—Co1—Co2—O1 | −98.15 (15) | N6—Co2—O2—Co1 | 169.00 (13) |
N3—Co1—Co2—O1 | −176.17 (18) | O2—Co1—O3—C21 | 38.9 (3) |
N1—Co1—Co2—O1 | −14.76 (17) | O1—Co1—O3—C21 | −43.4 (3) |
O1—Co1—Co2—O2 | −164.87 (17) | N3—Co1—O3—C21 | 132.6 (3) |
O5—Co1—Co2—O2 | −78.86 (15) | N1—Co1—O3—C21 | −136.1 (3) |
O3—Co1—Co2—O2 | 96.98 (15) | Co2—Co1—O3—C21 | −2.5 (3) |
N3—Co1—Co2—O2 | 18.96 (18) | O1—Co2—O4—C21 | 42.5 (3) |
N1—Co1—Co2—O2 | −179.63 (18) | O2—Co2—O4—C21 | −40.0 (3) |
O2—Co1—Co2—O7 | 85.97 (15) | N6—Co2—O4—C21 | −134.0 (3) |
O1—Co1—Co2—O7 | −78.90 (15) | N4—Co2—O4—C21 | 134.8 (3) |
O5—Co1—Co2—O7 | 7.11 (12) | Co1—Co2—O4—C21 | 1.4 (3) |
O3—Co1—Co2—O7 | −177.05 (12) | O2—Co1—O5—C23 | −110.8 (3) |
N3—Co1—Co2—O7 | 104.93 (16) | O1—Co1—O5—C23 | −28.4 (3) |
N1—Co1—Co2—O7 | −93.66 (16) | N3—Co1—O5—C23 | 155.6 (4) |
O2—Co1—Co2—O4 | −96.51 (15) | N1—Co1—O5—C23 | 64.2 (3) |
O1—Co1—Co2—O4 | 98.61 (15) | Co2—Co1—O5—C23 | −70.0 (3) |
O5—Co1—Co2—O4 | −175.38 (12) | O1—Co2—O7—C25 | −113.7 (3) |
O3—Co1—Co2—O4 | 0.47 (12) | O2—Co2—O7—C25 | −31.0 (4) |
N3—Co1—Co2—O4 | −77.55 (16) | N6—Co2—O7—C25 | 62.9 (4) |
N1—Co1—Co2—O4 | 83.86 (16) | N4—Co2—O7—C25 | 154.1 (4) |
O2—Co1—Co2—N6 | −15.51 (18) | Co1—Co2—O7—C25 | −72.9 (3) |
O1—Co1—Co2—N6 | 179.61 (18) | C5—N1—C1—C2 | −4.6 (6) |
O5—Co1—Co2—N6 | −94.38 (17) | Co1—N1—C1—C2 | 167.3 (3) |
O3—Co1—Co2—N6 | 81.47 (16) | N1—C1—C2—C3 | 1.3 (7) |
N3—Co1—Co2—N6 | 3.4 (2) | C1—C2—C3—C4 | 1.5 (7) |
N1—Co1—Co2—N6 | 164.85 (18) | C2—C3—C4—C5 | −1.1 (7) |
O2—Co1—Co2—N4 | −177.03 (18) | C1—N1—C5—N2 | −173.6 (4) |
O1—Co1—Co2—N4 | 18.09 (18) | Co1—N1—C5—N2 | 14.9 (5) |
O5—Co1—Co2—N4 | 104.10 (16) | C1—N1—C5—C4 | 5.0 (6) |
O3—Co1—Co2—N4 | −80.05 (16) | Co1—N1—C5—C4 | −166.6 (3) |
N3—Co1—Co2—N4 | −158.07 (18) | C6—N2—C5—N1 | 21.8 (6) |
N1—Co1—Co2—N4 | 3.34 (19) | C6—N2—C5—C4 | −156.8 (4) |
O1—Co1—N1—C5 | 150.2 (3) | C3—C4—C5—N1 | −2.2 (7) |
O5—Co1—N1—C5 | 53.8 (3) | C3—C4—C5—N2 | 176.3 (4) |
O3—Co1—N1—C5 | −120.9 (3) | C10—N3—C6—N2 | 175.4 (4) |
N3—Co1—N1—C5 | −33.3 (3) | Co1—N3—C6—N2 | −8.3 (5) |
Co2—Co1—N1—C5 | 159.9 (3) | C10—N3—C6—C7 | −3.6 (6) |
O1—Co1—N1—C1 | −21.4 (3) | Co1—N3—C6—C7 | 172.7 (3) |
O5—Co1—N1—C1 | −117.8 (3) | C5—N2—C6—N3 | −25.4 (6) |
O3—Co1—N1—C1 | 67.5 (3) | C5—N2—C6—C7 | 153.6 (4) |
N3—Co1—N1—C1 | 155.1 (3) | N3—C6—C7—C8 | 2.6 (7) |
Co2—Co1—N1—C1 | −11.6 (4) | N2—C6—C7—C8 | −176.4 (4) |
O5—Co1—N3—C10 | 117.0 (3) | C6—C7—C8—C9 | 0.1 (7) |
O3—Co1—N3—C10 | −62.5 (3) | C7—C8—C9—C10 | −1.6 (8) |
N1—Co1—N3—C10 | −153.7 (3) | C6—N3—C10—C9 | 2.1 (7) |
Co2—Co1—N3—C10 | 12.9 (4) | Co1—N3—C10—C9 | −174.4 (4) |
O5—Co1—N3—C6 | −59.3 (3) | C8—C9—C10—N3 | 0.5 (8) |
O3—Co1—N3—C6 | 121.2 (3) | C15—N4—C11—C12 | 3.1 (6) |
N1—Co1—N3—C6 | 30.1 (3) | Co2—N4—C11—C12 | −171.7 (3) |
Co2—Co1—N3—C6 | −163.4 (2) | N4—C11—C12—C13 | 0.6 (7) |
O1—Co2—N4—C15 | −147.8 (3) | C11—C12—C13—C14 | −2.0 (7) |
O7—Co2—N4—C15 | −56.4 (3) | C12—C13—C14—C15 | −0.2 (7) |
O4—Co2—N4—C15 | 122.7 (3) | C11—N4—C15—N5 | 172.5 (4) |
N6—Co2—N4—C15 | 33.3 (3) | Co2—N4—C15—N5 | −12.9 (5) |
Co1—Co2—N4—C15 | −159.7 (3) | C11—N4—C15—C14 | −5.3 (6) |
O1—Co2—N4—C11 | 26.7 (3) | Co2—N4—C15—C14 | 169.2 (3) |
O7—Co2—N4—C11 | 118.1 (3) | C16—N5—C15—N4 | −24.0 (6) |
O4—Co2—N4—C11 | −62.8 (3) | C16—N5—C15—C14 | 153.9 (4) |
N6—Co2—N4—C11 | −152.2 (3) | C13—C14—C15—N4 | 4.0 (7) |
Co1—Co2—N4—C11 | 14.8 (4) | C13—C14—C15—N5 | −173.8 (4) |
O2—Co2—N6—C16 | 150.7 (3) | C20—N6—C16—N5 | −175.7 (4) |
O7—Co2—N6—C16 | 54.6 (3) | Co2—N6—C16—N5 | 11.3 (5) |
O4—Co2—N6—C16 | −121.2 (3) | C20—N6—C16—C17 | 3.8 (6) |
N4—Co2—N6—C16 | −32.6 (3) | Co2—N6—C16—C17 | −169.2 (3) |
Co1—Co2—N6—C16 | 161.0 (3) | C15—N5—C16—N6 | 24.9 (7) |
O2—Co2—N6—C20 | −22.2 (3) | C15—N5—C16—C17 | −154.6 (4) |
O7—Co2—N6—C20 | −118.3 (3) | N6—C16—C17—C18 | −1.5 (7) |
O4—Co2—N6—C20 | 65.9 (3) | N5—C16—C17—C18 | 178.0 (4) |
N4—Co2—N6—C20 | 154.6 (3) | C16—C17—C18—C19 | −1.3 (7) |
Co1—Co2—N6—C20 | −11.9 (4) | C17—C18—C19—C20 | 1.5 (7) |
O2—Co2—O1—Co1 | 10.09 (11) | C18—C19—C20—N6 | 1.0 (7) |
O7—Co2—O1—Co1 | 106.02 (12) | C16—N6—C20—C19 | −3.6 (6) |
O4—Co2—O1—Co1 | −78.14 (12) | Co2—N6—C20—C19 | 169.7 (4) |
N4—Co2—O1—Co1 | −166.77 (13) | Co1—O3—C21—O4 | 4.7 (6) |
O2—Co1—O1—Co2 | −10.09 (11) | Co1—O3—C21—C22 | −174.7 (3) |
O5—Co1—O1—Co2 | −100.98 (12) | Co2—O4—C21—O3 | −3.9 (6) |
O3—Co1—O1—Co2 | 78.14 (12) | Co2—O4—C21—C22 | 175.4 (3) |
N1—Co1—O1—Co2 | 169.28 (13) | Co1—O5—C23—O6 | 10.7 (7) |
O1—Co1—O2—Co2 | 10.03 (11) | Co1—O5—C23—C24 | −169.1 (4) |
O5—Co1—O2—Co2 | 106.28 (12) | Co2—O7—C25—O8 | 10.0 (7) |
O3—Co1—O2—Co2 | −79.00 (12) | Co2—O7—C25—C26 | −168.7 (3) |
N3—Co1—O2—Co2 | −166.43 (13) | | |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
N2—H2B···O9i | 0.86 | 2.00 | 2.789 (5) | 153 |
N5—H5A···O11 | 0.86 | 2.04 | 2.814 (6) | 150 |
O1—H1···O6 | 0.84 | 1.94 | 2.657 (6) | 142 |
O2—H2···O8 | 0.85 | 1.93 | 2.683 (6) | 148 |
Symmetry code: (i) x, y, z−1. |