Acta Crystallographica Section E
Acta Crystallographica
Section E CRYSTALLOGRAPHIC COMMUNICATIONS

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Bis[bis(2,2′-bipyridine-κ²N,N′)(nitrato-κ²O,O′)cobalt(II)] molybdate heptahydrate

G. Liendo, A. Briceño, T. González and R. Atencio

The crystal structure of the title compound, [Co(NO₃)(bipy)₂]₂[MoO₄]·7H₂O (bipy is 2,2′-bipyridine, C₁₀H₈N₂), contains the isomers Δ and Λ of the cation [Co(NO₃)(bipy)₂]⁺, self-assembled through complementary π–π, C—H

π and C—H

O interactions, leading to an intricate two-dimensional array. The final three-dimensional network is sustained via extensive hydrogen bonding among the cations, uncoordinated water molecules and molybdate anions, which are accommodated in between adjacent cationic two-dimensional arrays. In the cations, the metal centres adopt a distorted octahedral geometry due to the coordination of the N atoms of two bipy molecules and one bidentate nitrate ligand.

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804015417/su6119sup1.cif Contains datablocks global, I
	Structure factor file (CIF format) https://doi.org/10.1107/S1600536804015417/su6119Isup2.hkl Contains datablock I

CCDC reference: 245269

checkCIF report

Key indicators

Single-crystal X-ray study
T = 298 K
Mean (C-C) = 0.011 Å
H-atom completeness 70%
R factor = 0.038
wR factor = 0.091
Data-to-parameter ratio = 6.5

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) .......        O1W

Author Response: These H-atoms could not be included in any (calculated or observed) appropiated position.

PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) .......        O2W

Author Response: These H-atoms could not be included in any (calculated or observed) appropiated position.

PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) .......        O3W

Author Response: These H-atoms could not be included in any (calculated or observed) appropiated position.

PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) .......        O4W

Author Response: These H-atoms could not be included in any (calculated or observed) appropiated position.

PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) .......        O5W

Author Response: These H-atoms could not be included in any (calculated or observed) appropiated position.

PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) .......        O6W

Author Response: These H-atoms could not be included in any (calculated or observed) appropiated position.

PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) .......        O7W

Author Response: These H-atoms could not be included in any (calculated or observed) appropiated position.


Alert level B
PLAT430_ALERT_2_B Short Inter D...A Contact  O1     ..  O3W     ..       2.83 Ang.
PLAT430_ALERT_2_B Short Inter D...A Contact  O1W    ..  O7W     ..       2.79 Ang.
PLAT430_ALERT_2_B Short Inter D...A Contact  O2     ..  O7W     ..       2.78 Ang.
PLAT430_ALERT_2_B Short Inter D...A Contact  O2     ..  O6W     ..       2.78 Ang.
PLAT430_ALERT_2_B Short Inter D...A Contact  O2W    ..  O3      ..       2.73 Ang.
PLAT430_ALERT_2_B Short Inter D...A Contact  O2W    ..  O5W     ..       2.77 Ang.
PLAT430_ALERT_2_B Short Inter D...A Contact  O4     ..  O6W     ..       2.70 Ang.
PLAT430_ALERT_2_B Short Inter D...A Contact  O5W    ..  O6W     ..       2.83 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          1152.67
           TEST: Calculate formula weight from _atom_site_*
           atom     mass    num     sum
           C        12.01   40.00  480.44
           H         1.01   32.00   32.26
           N        14.01   10.00  140.07
           O        16.00   17.00  271.98
           Co       58.93    2.00  117.87
           Mo       95.94    1.00   95.94
           Calculated formula weight             1138.55
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 ................    1152.67
PLAT044_ALERT_1_C Calculated and Reported Dx Differ ..............          ?
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)...          ?
PLAT089_ALERT_3_C Poor Data / Parameter Ratio (Zmax .LT. 18) .....       6.52
PLAT244_ALERT_4_C Low Solvent  U(eq) as Compared to Neighbors ....        Mo1
PLAT342_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...         11
PLAT430_ALERT_2_C Short Inter D...A Contact  O1     ..  O4W     ..       2.87 Ang.
PLAT430_ALERT_2_C Short Inter D...A Contact  O1W    ..  O5W     ..       2.86 Ang.
PLAT430_ALERT_2_C Short Inter D...A Contact  O3     ..  O7W     ..       2.87 Ang.
PLAT430_ALERT_2_C Short Inter D...A Contact  O3W    ..  O4W     ..       2.88 Ang.
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........         14
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          9
              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:C40 H46 Co2 Mo1 N10 O17
            Atom count from the _atom_site data:  C40 H32 Co2 Mo1 N10 O17
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  C40 H46 Co2 Mo N10 O17
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           C         80.00     80.00    0.00
           H         92.00     64.00   28.00
           Co         4.00      4.00    0.00
           Mo         2.00      2.00    0.00
           N         20.00     20.00    0.00
           O         34.00     34.00    0.00
REFLT03_ALERT_4_G  WARNING: Large fraction of Friedel related reflns may
                     be needed to determine absolute structure
           From the CIF: _diffrn_reflns_theta_max           25.00
           From the CIF: _reflns_number_total               4117
           Count of symmetry unique reflns         4117
           Completeness (_total/calc)            100.00%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured         0
           Fraction of Friedel pairs measured     0.000
           Are heavy atom types Z>Si present          yes

   7 ALERT level A = In general: serious problem
   8 ALERT level B = Potentially serious problem
  15 ALERT level C = Check and explain
   4 ALERT level G = General alerts; check

   7 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  21 ALERT type 2 Indicator that the structure model may be wrong or deficient
   2 ALERT type 3 Indicator that the structure quality may be low
   4 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: MSC/AFC Diffractometer Control Software (Molecular Structure Corporation, 1993); cell refinement: MSC/AFC Diffractometer Control Software; data reduction: TEXSAN (Molecular Structure Corporation, 1999); program(s) used to solve structure: SHELXTL-NT (Bruker, 1998); program(s) used to refine structure: SHELXTL-NT; molecular graphics: SHELXTL-NT and DIAMOND (Brandenburg, 1996-2001); software used to prepare material for publication: SHELXTL-NT.

(I) top

Crystal data top

[Co(NO₃)(C₁₀H₈N₂)₂]₂[MoO₄]·7H₂O	F(000) = 1176
M_r = 1152.67	D_x = 1.692 Mg m⁻³
Monoclinic, P2₁	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: P 2yb	Cell parameters from 22 reflections
a = 6.996 (3) Å	θ = 20.6–28.5°
b = 19.569 (4) Å	µ = 1.08 mm⁻¹
c = 16.659 (2) Å	T = 298 K
β = 97.328 (19)°	Prism, red
V = 2262.3 (11) Å³	0.50 × 0.20 × 0.20 mm
Z = 2

Data collection top

Rigaku AFC-7S diffractometer	R_int = 0.040
Radiation source: normal-focus sealed tube	θ_max = 25.0°, θ_min = 1.6°
Graphite monochromator	h = 0→8
ω–2θ scans	k = 0→23
4482 measured reflections	l = −19→19
4117 independent reflections	3 standard reflections every 150 reflections
3579 reflections with I > 2σ(I)	intensity decay: none

Refinement top

Refinement on F²	Secondary atom site location: difference Fourier map
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F² > 2σ(F²)] = 0.038	H-atom parameters constrained
wR(F²) = 0.091	w = 1/[σ²(F_o²) + (0.0488P)² + 0.9871P] where P = (F_o² + 2F_c²)/3
S = 1.04	(Δ/σ)_max = 0.001
4117 reflections	Δρ_max = 0.41 e Å⁻³
631 parameters	Δρ_min = −0.48 e Å⁻³
7 restraints	Absolute structure: Flack (1983), 354 Friedel pairs
Primary atom site location: structure-invariant direct methods	Absolute structure parameter: 0.01 (2)

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	U_iso*/U_eq
Mo1	0.82608 (9)	0.71118 (4)	0.11957 (4)	0.03478 (18)
Co1	0.39150 (13)	0.77138 (4)	0.66764 (5)	0.0232 (2)
Co2	0.11778 (13)	0.96856 (5)	0.30879 (5)	0.0234 (2)
O1W	0.5671 (12)	1.0037 (4)	0.8541 (5)	0.085 (2)
O2W	0.9823 (10)	0.5111 (3)	0.1132 (4)	0.0619 (18)
O3W	0.4392 (11)	0.1060 (4)	0.7272 (4)	0.075 (2)
O4W	0.8465 (10)	0.0967 (4)	0.7178 (4)	0.0693 (19)
O5W	0.3022 (9)	0.9124 (3)	0.9161 (4)	0.0580 (17)
O6W	−0.7090 (9)	0.8233 (3)	0.0491 (4)	0.0502 (16)
O7W	0.3161 (10)	0.6196 (3)	0.0557 (4)	0.0612 (18)
O1A	0.5751 (7)	0.7942 (2)	0.5984 (3)	0.0283 (11)
O2A	0.5579 (7)	0.6965 (2)	0.6580 (3)	0.0289 (12)
O3A	0.7765 (7)	0.7100 (3)	0.5696 (3)	0.0423 (12)
O1B	−0.0453 (7)	1.0432 (2)	0.3236 (3)	0.0274 (10)
O2B	−0.0679 (7)	0.9429 (3)	0.3766 (3)	0.0298 (12)
O3B	−0.2638 (7)	1.0269 (3)	0.4111 (3)	0.0408 (13)
O1	0.8526 (9)	0.6905 (4)	0.2230 (3)	0.065 (2)
O2	0.5795 (8)	0.7259 (3)	0.0845 (3)	0.0520 (16)
O3	0.9145 (10)	0.6431 (3)	0.0654 (4)	0.0554 (17)
O4	0.9596 (8)	0.7839 (3)	0.1028 (4)	0.0532 (17)
N1A	0.2256 (8)	0.7448 (3)	0.5713 (3)	0.0272 (14)
N2A	0.2405 (8)	0.8544 (3)	0.6562 (3)	0.0263 (13)
N3A	0.5599 (8)	0.8006 (3)	0.7619 (3)	0.0261 (13)
N4A	0.2434 (8)	0.7330 (3)	0.7474 (3)	0.0274 (13)
N5A	0.6473 (10)	0.7319 (3)	0.6060 (4)	0.0422 (15)
N1B	−0.0510 (8)	0.9453 (3)	0.2129 (4)	0.0296 (14)
N2B	0.2662 (8)	1.0114 (3)	0.2323 (3)	0.0267 (13)
N3B	0.2843 (8)	0.9912 (3)	0.4065 (3)	0.0249 (13)
N4B	0.2664 (8)	0.8844 (3)	0.3160 (3)	0.0264 (13)
N5B	−0.1365 (9)	1.0068 (4)	0.3727 (4)	0.0411 (15)
C1A	0.2266 (10)	0.6841 (4)	0.5343 (4)	0.0297 (16)
H1AA	0.2912	0.6474	0.5610	0.036*
C1B	−0.2158 (10)	0.9094 (4)	0.2106 (5)	0.0326 (17)
H1BA	−0.2452	0.8883	0.2576	0.039*
C2B	−0.3408 (12)	0.9031 (5)	0.1409 (5)	0.046 (2)
H2BA	−0.4544	0.8784	0.1405	0.055*
C2A	0.1320 (11)	0.6753 (4)	0.4562 (5)	0.0383 (19)
H2AA	0.1360	0.6332	0.4308	0.046*
C3A	0.0345 (10)	0.7276 (4)	0.4173 (4)	0.037 (2)
H3AA	−0.0271	0.7220	0.3648	0.045*
C3B	−0.2959 (13)	0.9340 (5)	0.0710 (5)	0.049 (2)
H3BA	−0.3819	0.9317	0.0237	0.059*
C4B	−0.1266 (11)	0.9677 (5)	0.0716 (4)	0.0406 (18)
H4BA	−0.0921	0.9863	0.0241	0.049*
C4A	0.0272 (10)	0.7905 (4)	0.4570 (4)	0.0309 (17)
H4AA	−0.0386	0.8273	0.4312	0.037*
C5A	0.1197 (9)	0.7973 (3)	0.5355 (4)	0.0239 (15)
C5B	−0.0050 (10)	0.9743 (4)	0.1439 (4)	0.0289 (15)
C6A	0.1196 (10)	0.8582 (4)	0.5851 (4)	0.0265 (15)
C6B	0.1804 (10)	1.0098 (4)	0.1547 (4)	0.0288 (16)
C7A	0.0022 (11)	0.9153 (4)	0.5659 (5)	0.0360 (18)
H7AA	−0.0783	0.9178	0.5170	0.043*
C7B	0.2657 (12)	1.0419 (4)	0.0933 (4)	0.0359 (18)
H7BA	0.2045	1.0416	0.0404	0.043*
C8A	0.0093 (11)	0.9677 (5)	0.6215 (5)	0.0392 (19)
H8AA	−0.0689	1.0058	0.6103	0.047*
C8B	0.4387 (12)	1.0735 (4)	0.1116 (5)	0.0389 (19)
H8BA	0.4965	1.0949	0.0710	0.047*
C9A	0.1298 (12)	0.9646 (4)	0.6931 (5)	0.0431 (19)
H9AA	0.1359	1.0004	0.7301	0.052*
C9B	0.5278 (12)	1.0738 (4)	0.1897 (5)	0.0390 (19)
H9BA	0.6479	1.0943	0.2023	0.047*
C10B	0.4378 (10)	1.0434 (4)	0.2499 (5)	0.0321 (17)
H10A	0.4962	1.0450	0.3032	0.039*
C10A	0.2440 (11)	0.9058 (4)	0.7089 (5)	0.0365 (18)
H10B	0.3244	0.9027	0.7577	0.044*
C11B	0.2831 (11)	1.0500 (4)	0.4471 (4)	0.0345 (17)
H11A	0.2150	1.0870	0.4229	0.041*
C11A	0.7222 (10)	0.8365 (4)	0.7605 (5)	0.0346 (18)
H11B	0.7545	0.8527	0.7115	0.042*
C12B	0.3796 (11)	1.0573 (4)	0.5235 (5)	0.0373 (18)
H12A	0.3776	1.0988	0.5505	0.045*
C12A	0.8430 (11)	0.8496 (4)	0.8318 (5)	0.0399 (19)
H12B	0.9545	0.8753	0.8305	0.048*
C13A	0.7970 (12)	0.8246 (5)	0.9045 (5)	0.044 (2)
H13A	0.8777	0.8327	0.9524	0.053*
C13B	0.4808 (11)	1.0020 (4)	0.5606 (4)	0.0362 (18)
H13B	0.5430	1.0055	0.6132	0.043*
C14A	0.6311 (11)	0.7877 (4)	0.9050 (5)	0.0363 (19)
H14A	0.5989	0.7697	0.9532	0.044*
C14B	0.4865 (11)	0.9426 (4)	0.5179 (4)	0.0330 (18)
H14B	0.5537	0.9051	0.5414	0.040*
C15B	0.3919 (10)	0.9381 (4)	0.4395 (4)	0.0280 (16)
C15A	0.5109 (9)	0.7774 (4)	0.8327 (4)	0.0263 (15)
C16A	0.3251 (10)	0.7409 (4)	0.8252 (4)	0.0262 (15)
C16B	0.3894 (10)	0.8791 (4)	0.3859 (4)	0.0271 (15)
C17B	0.5037 (11)	0.8211 (4)	0.4011 (5)	0.0352 (18)
H17A	0.5855	0.8171	0.4495	0.042*
C17A	0.2403 (10)	0.7175 (4)	0.8883 (4)	0.0336 (17)
H17B	0.2990	0.7237	0.9411	0.040*
C18B	0.4953 (12)	0.7704 (4)	0.3450 (5)	0.044 (2)
H18A	0.5726	0.7318	0.3545	0.053*
C18A	0.0613 (12)	0.6834 (4)	0.8730 (5)	0.0379 (19)
H18B	0.0008	0.6666	0.9155	0.046*
C19A	−0.0211 (11)	0.6757 (4)	0.7952 (5)	0.0370 (18)
H19A	−0.1391	0.6535	0.7837	0.044*
C19B	0.3714 (13)	0.7764 (5)	0.2739 (5)	0.049 (2)
H19B	0.3649	0.7422	0.2349	0.059*
C20A	0.0734 (10)	0.7013 (4)	0.7325 (4)	0.0310 (17)
H20A	0.0166	0.6962	0.6792	0.037*
C20B	0.2575 (10)	0.8339 (4)	0.2616 (4)	0.0328 (17)
H20B	0.1722	0.8376	0.2142	0.039*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Mo1	0.0322 (3)	0.0384 (4)	0.0327 (4)	0.0003 (3)	−0.0002 (3)	0.0000 (3)
Co1	0.0268 (5)	0.0221 (5)	0.0195 (5)	−0.0002 (4)	−0.0013 (4)	0.0025 (4)
Co2	0.0252 (5)	0.0226 (5)	0.0215 (4)	−0.0008 (4)	−0.0004 (4)	0.0022 (4)
O1W	0.100 (6)	0.069 (5)	0.089 (6)	−0.027 (5)	0.024 (5)	−0.016 (4)
O2W	0.064 (4)	0.053 (4)	0.067 (4)	−0.012 (3)	0.002 (3)	0.002 (3)
O3W	0.079 (5)	0.081 (5)	0.067 (5)	−0.010 (4)	0.021 (4)	−0.008 (4)
O4W	0.076 (5)	0.060 (4)	0.073 (5)	0.000 (4)	0.014 (4)	−0.011 (4)
O5W	0.051 (4)	0.055 (4)	0.065 (4)	0.005 (3)	−0.004 (3)	−0.003 (3)
O6W	0.049 (4)	0.055 (4)	0.045 (4)	−0.008 (3)	0.004 (3)	0.000 (3)
O7W	0.059 (4)	0.055 (4)	0.070 (5)	0.003 (3)	0.008 (4)	0.009 (4)
O1A	0.035 (3)	0.021 (2)	0.029 (3)	−0.001 (2)	0.003 (2)	0.008 (2)
O2A	0.031 (3)	0.028 (3)	0.028 (3)	0.006 (2)	0.005 (2)	0.006 (2)
O3A	0.035 (3)	0.049 (3)	0.045 (3)	0.001 (3)	0.014 (2)	0.001 (3)
O1B	0.032 (3)	0.022 (3)	0.028 (3)	0.002 (2)	0.002 (2)	0.006 (2)
O2B	0.029 (3)	0.028 (3)	0.031 (3)	−0.003 (2)	−0.001 (2)	0.003 (2)
O3B	0.029 (3)	0.045 (3)	0.051 (3)	0.007 (3)	0.016 (2)	−0.001 (3)
O1	0.069 (4)	0.094 (6)	0.030 (3)	−0.002 (4)	−0.002 (3)	0.006 (3)
O2	0.040 (3)	0.061 (4)	0.052 (3)	−0.001 (3)	−0.003 (3)	0.015 (3)
O3	0.059 (4)	0.048 (4)	0.059 (4)	0.005 (3)	0.008 (3)	−0.011 (3)
O4	0.041 (3)	0.043 (4)	0.076 (5)	−0.011 (3)	0.007 (3)	−0.002 (3)
N1A	0.028 (3)	0.031 (3)	0.024 (3)	0.002 (3)	0.008 (3)	0.002 (3)
N2A	0.031 (3)	0.024 (3)	0.024 (3)	−0.004 (3)	0.000 (2)	−0.001 (3)
N3A	0.028 (3)	0.028 (3)	0.019 (3)	0.000 (3)	−0.007 (2)	0.001 (2)
N4A	0.030 (3)	0.026 (3)	0.026 (3)	0.004 (3)	0.001 (2)	0.006 (3)
N5A	0.043 (4)	0.040 (4)	0.042 (4)	0.001 (3)	−0.003 (3)	0.005 (3)
N1B	0.025 (3)	0.028 (3)	0.033 (3)	−0.001 (3)	−0.006 (3)	−0.001 (3)
N2B	0.028 (3)	0.027 (3)	0.023 (3)	−0.001 (3)	−0.001 (2)	0.006 (3)
N3B	0.023 (3)	0.024 (3)	0.027 (3)	−0.001 (2)	0.001 (2)	0.003 (2)
N4B	0.027 (3)	0.030 (3)	0.023 (3)	0.002 (3)	0.005 (2)	0.006 (3)
N5B	0.034 (4)	0.047 (4)	0.042 (4)	−0.002 (3)	0.004 (3)	0.001 (3)
C1A	0.031 (4)	0.025 (4)	0.033 (4)	−0.005 (3)	0.003 (3)	−0.002 (3)
C1B	0.032 (4)	0.030 (4)	0.033 (4)	0.000 (3)	−0.004 (3)	−0.005 (3)
C2B	0.040 (5)	0.046 (5)	0.047 (5)	−0.003 (4)	−0.008 (4)	−0.016 (4)
C2A	0.044 (5)	0.033 (4)	0.039 (4)	−0.008 (4)	0.008 (4)	−0.011 (4)
C3A	0.032 (4)	0.053 (6)	0.025 (4)	−0.008 (4)	−0.004 (3)	−0.008 (4)
C3B	0.043 (5)	0.064 (6)	0.036 (5)	0.004 (5)	−0.009 (4)	−0.014 (4)
C4B	0.049 (5)	0.048 (5)	0.024 (4)	−0.004 (5)	−0.002 (3)	0.002 (4)
C4A	0.027 (4)	0.038 (5)	0.027 (4)	−0.005 (3)	−0.002 (3)	0.007 (3)
C5A	0.018 (3)	0.026 (4)	0.028 (4)	−0.003 (3)	0.002 (3)	0.003 (3)
C5B	0.032 (4)	0.026 (4)	0.028 (4)	0.004 (3)	0.000 (3)	0.008 (3)
C6A	0.025 (3)	0.032 (4)	0.023 (4)	0.002 (3)	0.004 (3)	0.001 (3)
C6B	0.031 (4)	0.029 (4)	0.026 (4)	0.000 (3)	0.002 (3)	0.005 (3)
C7A	0.033 (4)	0.037 (5)	0.036 (4)	0.007 (3)	0.000 (3)	0.009 (4)
C7B	0.051 (5)	0.038 (5)	0.018 (3)	0.001 (4)	0.002 (3)	0.007 (3)
C8A	0.038 (4)	0.027 (4)	0.054 (5)	0.006 (4)	0.012 (4)	0.008 (4)
C8B	0.042 (5)	0.035 (5)	0.042 (5)	−0.004 (4)	0.016 (4)	0.012 (4)
C9A	0.052 (5)	0.029 (4)	0.050 (5)	0.010 (4)	0.014 (4)	−0.009 (4)
C9B	0.036 (4)	0.036 (5)	0.047 (5)	−0.005 (4)	0.015 (4)	0.003 (4)
C10B	0.033 (4)	0.031 (4)	0.031 (4)	−0.003 (3)	0.000 (3)	0.001 (3)
C10A	0.040 (4)	0.036 (5)	0.031 (4)	−0.001 (4)	−0.003 (3)	−0.007 (3)
C11B	0.040 (4)	0.035 (4)	0.028 (4)	0.003 (4)	0.001 (3)	−0.005 (3)
C11A	0.031 (4)	0.038 (5)	0.035 (4)	−0.008 (4)	0.003 (3)	0.003 (3)
C12B	0.034 (4)	0.043 (5)	0.035 (4)	−0.005 (4)	0.005 (3)	−0.009 (4)
C12A	0.031 (4)	0.038 (5)	0.048 (5)	−0.004 (4)	−0.004 (4)	−0.010 (4)
C13A	0.046 (5)	0.050 (6)	0.034 (5)	0.008 (4)	−0.004 (4)	−0.008 (4)
C13B	0.034 (4)	0.049 (5)	0.025 (4)	−0.004 (4)	−0.001 (3)	−0.003 (4)
C14A	0.037 (4)	0.044 (5)	0.025 (4)	0.005 (4)	−0.006 (3)	0.000 (3)
C14B	0.030 (4)	0.040 (5)	0.027 (4)	−0.004 (3)	−0.004 (3)	0.008 (3)
C15B	0.024 (4)	0.031 (4)	0.030 (4)	−0.002 (3)	0.006 (3)	0.005 (3)
C15A	0.029 (4)	0.024 (4)	0.025 (3)	0.006 (3)	−0.001 (3)	−0.008 (3)
C16A	0.034 (4)	0.026 (4)	0.017 (3)	0.008 (3)	−0.004 (3)	−0.001 (3)
C16B	0.026 (4)	0.028 (4)	0.025 (4)	−0.003 (3)	−0.002 (3)	0.003 (3)
C17B	0.030 (4)	0.034 (4)	0.040 (4)	0.009 (3)	−0.001 (3)	0.004 (4)
C17A	0.044 (4)	0.030 (4)	0.027 (4)	−0.004 (4)	0.003 (3)	0.003 (4)
C18B	0.055 (5)	0.028 (4)	0.048 (5)	0.018 (4)	0.003 (4)	0.001 (4)
C18A	0.049 (5)	0.037 (4)	0.032 (4)	0.007 (4)	0.021 (4)	0.008 (3)
C19A	0.028 (4)	0.032 (4)	0.051 (5)	0.000 (3)	0.006 (3)	0.002 (4)
C19B	0.066 (6)	0.036 (5)	0.047 (5)	0.009 (5)	0.013 (4)	−0.003 (4)
C20A	0.033 (4)	0.027 (4)	0.032 (4)	−0.002 (3)	−0.001 (3)	0.003 (3)
C20B	0.031 (4)	0.036 (4)	0.032 (4)	0.002 (3)	0.004 (3)	−0.003 (3)

Geometric parameters (Å, º) top

Mo1—O4	1.743 (6)	C4A—C5A	1.390 (10)
Mo1—O1	1.757 (6)	C4A—H4AA	0.9300
Mo1—O3	1.765 (6)	C5A—C6A	1.450 (10)
Mo1—O2	1.773 (5)	C5B—C6B	1.462 (10)
Co1—O1A	1.887 (5)	C6A—C7A	1.400 (10)
Co1—O2A	1.891 (5)	C6B—C7B	1.398 (10)
Co1—N3A	1.925 (5)	C7A—C8A	1.379 (12)
Co1—N1A	1.928 (6)	C7A—H7AA	0.9300
Co1—N2A	1.935 (6)	C7B—C8B	1.359 (11)
Co1—N4A	1.938 (6)	C7B—H7BA	0.9300
Co1—N5A	2.306 (7)	C8A—C9A	1.371 (11)
Co2—O1B	1.888 (5)	C8A—H8AA	0.9300
Co2—O2B	1.895 (5)	C8B—C9B	1.370 (11)
Co2—N1B	1.916 (6)	C8B—H8BA	0.9300
Co2—N3B	1.929 (6)	C9A—C10A	1.406 (11)
Co2—N2B	1.934 (6)	C9A—H9AA	0.9300
Co2—N4B	1.943 (6)	C9B—C10B	1.384 (10)
Co2—N5B	2.311 (7)	C9B—H9BA	0.9300
O1A—N5A	1.319 (8)	C10B—H10A	0.9300
O2A—N5A	1.327 (8)	C10A—H10B	0.9300
O3A—N5A	1.229 (8)	C11B—C12B	1.371 (10)
O1B—N5B	1.310 (8)	C11B—H11A	0.9300
O2B—N5B	1.337 (8)	C11A—C12A	1.392 (10)
O3B—N5B	1.226 (8)	C11A—H11B	0.9300
N1A—C1A	1.338 (9)	C12B—C13B	1.393 (11)
N1A—C5A	1.359 (9)	C12B—H12A	0.9300
N2A—C10A	1.333 (9)	C12A—C13A	1.383 (11)
N2A—C6A	1.367 (8)	C12A—H12B	0.9300
N3A—C11A	1.338 (9)	C13A—C14A	1.367 (12)
N3A—C15A	1.348 (9)	C13A—H13A	0.9300
N4A—C20A	1.336 (9)	C13B—C14B	1.366 (11)
N4A—C16A	1.357 (8)	C13B—H13B	0.9300
N1B—C1B	1.347 (9)	C14A—C15A	1.394 (9)
N1B—C5B	1.357 (9)	C14A—H14A	0.9300
N2B—C10B	1.353 (9)	C14B—C15B	1.390 (10)
N2B—C6B	1.355 (8)	C14B—H14B	0.9300
N3B—C11B	1.335 (9)	C15B—C16B	1.457 (10)
N3B—C15B	1.358 (9)	C15A—C16A	1.474 (10)
N4B—C20B	1.337 (9)	C16A—C17A	1.351 (10)
N4B—C16B	1.362 (9)	C16B—C17B	1.393 (10)
C1A—C2A	1.393 (11)	C17B—C18B	1.359 (11)
C1A—H1AA	0.9300	C17B—H17A	0.9300
C1B—C2B	1.367 (10)	C17A—C18A	1.413 (11)
C1B—H1BA	0.9300	C17A—H17B	0.9300
C2B—C3B	1.384 (13)	C18B—C19B	1.381 (11)
C2B—H2BA	0.9300	C18B—H18A	0.9300
C2A—C3A	1.350 (11)	C18A—C19A	1.359 (11)
C2A—H2AA	0.9300	C18A—H18B	0.9300
C3A—C4A	1.402 (11)	C19A—C20A	1.399 (10)
C3A—H3AA	0.9300	C19A—H19A	0.9300
C3B—C4B	1.355 (12)	C19B—C20B	1.378 (11)
C3B—H3BA	0.9300	C19B—H19B	0.9300
C4B—C5B	1.389 (10)	C20A—H20A	0.9300
C4B—H4BA	0.9300	C20B—H20B	0.9300

O1···O3Wⁱ	2.832 (10)	O1W···O7Wⁱ	2.785 (10)
O2···O6Wⁱⁱ	2.784 (8)	O2W···O5W^iv	2.772 (9)
O2···O7W	2.780 (9)	O3W···O4W	2.879 (11)
O3···O2W	2.727 (9)	O4W···O1^v	2.871 (10)
O4···O6Wⁱⁱⁱ	2.702 (9)	O5W···O6W^vi	2.828 (9)

O4—Mo1—O1	110.7 (3)	C4B—C3B—H3BA	120.0
O4—Mo1—O3	107.7 (3)	C2B—C3B—H3BA	120.0
O1—Mo1—O3	109.1 (3)	C3B—C4B—C5B	119.3 (7)
O4—Mo1—O2	109.5 (3)	C3B—C4B—H4BA	120.4
O1—Mo1—O2	109.7 (3)	C5B—C4B—H4BA	120.4
O3—Mo1—O2	110.1 (3)	C5A—C4A—C3A	119.2 (7)
O1A—Co1—O2A	70.0 (2)	C5A—C4A—H4AA	120.4
O1A—Co1—N3A	92.0 (2)	C3A—C4A—H4AA	120.4
O2A—Co1—N3A	88.9 (2)	N1A—C5A—C4A	120.2 (7)
O1A—Co1—N1A	86.5 (2)	N1A—C5A—C6A	114.3 (6)
O2A—Co1—N1A	91.8 (2)	C4A—C5A—C6A	125.4 (6)
N3A—Co1—N1A	178.1 (3)	N1B—C5B—C4B	120.7 (7)
O1A—Co1—N2A	98.4 (2)	N1B—C5B—C6B	113.3 (6)
O2A—Co1—N2A	167.7 (2)	C4B—C5B—C6B	125.9 (7)
N3A—Co1—N2A	95.8 (2)	N2A—C6A—C7A	121.4 (7)
N1A—Co1—N2A	83.2 (2)	N2A—C6A—C5A	113.8 (6)
O1A—Co1—N4A	167.6 (2)	C7A—C6A—C5A	124.7 (6)
O2A—Co1—N4A	98.4 (2)	N2B—C6B—C7B	120.7 (7)
N3A—Co1—N4A	83.2 (2)	N2B—C6B—C5B	114.0 (6)
N1A—Co1—N4A	98.5 (2)	C7B—C6B—C5B	125.3 (6)
N2A—Co1—N4A	93.5 (2)	C8A—C7A—C6A	118.1 (7)
O1A—Co1—N5A	34.9 (2)	C8A—C7A—H7AA	121.0
O2A—Co1—N5A	35.1 (2)	C6A—C7A—H7AA	121.0
N3A—Co1—N5A	91.9 (2)	C8B—C7B—C6B	119.5 (7)
N1A—Co1—N5A	87.6 (2)	C8B—C7B—H7BA	120.3
N2A—Co1—N5A	133.0 (2)	C6B—C7B—H7BA	120.3
N4A—Co1—N5A	133.5 (2)	C9A—C8A—C7A	121.1 (8)
O1B—Co2—O2B	69.9 (2)	C9A—C8A—H8AA	119.4
O1B—Co2—N1B	88.5 (2)	C7A—C8A—H8AA	119.4
O2B—Co2—N1B	92.1 (2)	C7B—C8B—C9B	119.9 (7)
O1B—Co2—N3B	91.3 (2)	C7B—C8B—H8BA	120.0
O2B—Co2—N3B	86.8 (2)	C9B—C8B—H8BA	120.0
N1B—Co2—N3B	178.9 (3)	C8A—C9A—C10A	118.1 (8)
O1B—Co2—N2B	97.8 (2)	C8A—C9A—H9AA	121.0
O2B—Co2—N2B	166.9 (2)	C10A—C9A—H9AA	121.0
N1B—Co2—N2B	83.1 (2)	C8B—C9B—C10B	119.5 (7)
N3B—Co2—N2B	98.0 (2)	C8B—C9B—H9BA	120.3
O1B—Co2—N4B	167.1 (2)	C10B—C9B—H9BA	120.3
O2B—Co2—N4B	98.1 (2)	N2B—C10B—C9B	121.1 (7)
N1B—Co2—N4B	96.8 (3)	N2B—C10B—H10A	119.5
N3B—Co2—N4B	83.2 (2)	C9B—C10B—H10A	119.5
N2B—Co2—N4B	94.6 (2)	N2A—C10A—C9A	122.1 (7)
O1B—Co2—N5B	34.5 (2)	N2A—C10A—H10B	118.9
O2B—Co2—N5B	35.4 (2)	C9A—C10A—H10B	118.9
N1B—Co2—N5B	91.8 (3)	N3B—C11B—C12B	121.7 (7)
N3B—Co2—N5B	87.4 (2)	N3B—C11B—H11A	119.2
N2B—Co2—N5B	132.3 (3)	C12B—C11B—H11A	119.2
N4B—Co2—N5B	133.1 (2)	N3A—C11A—C12A	120.5 (7)
N5A—O1A—Co1	90.2 (4)	N3A—C11A—H11B	119.8
N5A—O2A—Co1	89.8 (4)	C12A—C11A—H11B	119.8
N5B—O1B—Co2	90.7 (4)	C11B—C12B—C13B	119.6 (7)
N5B—O2B—Co2	89.5 (4)	C11B—C12B—H12A	120.2
C1A—N1A—C5A	120.2 (6)	C13B—C12B—H12A	120.2
C1A—N1A—Co1	125.8 (5)	C13A—C12A—C11A	119.9 (8)
C5A—N1A—Co1	113.4 (5)	C13A—C12A—H12B	120.1
C10A—N2A—C6A	119.2 (6)	C11A—C12A—H12B	120.1
C10A—N2A—Co1	127.2 (5)	C14A—C13A—C12A	119.0 (7)
C6A—N2A—Co1	113.6 (5)	C14A—C13A—H13A	120.5
C11A—N3A—C15A	120.2 (6)	C12A—C13A—H13A	120.5
C11A—N3A—Co1	125.0 (5)	C14B—C13B—C12B	118.5 (7)
C15A—N3A—Co1	114.6 (5)	C14B—C13B—H13B	120.7
C20A—N4A—C16A	119.2 (6)	C12B—C13B—H13B	120.7
C20A—N4A—Co1	126.4 (5)	C13A—C14A—C15A	119.4 (7)
C16A—N4A—Co1	114.4 (5)	C13A—C14A—H14A	120.3
O3A—N5A—O1A	124.8 (7)	C15A—C14A—H14A	120.3
O3A—N5A—O2A	125.3 (7)	C13B—C14B—C15B	120.1 (7)
O1A—N5A—O2A	109.9 (6)	C13B—C14B—H14B	120.0
O3A—N5A—Co1	176.5 (5)	C15B—C14B—H14B	120.0
O1A—N5A—Co1	54.9 (3)	N3B—C15B—C14B	120.3 (7)
O2A—N5A—Co1	55.1 (3)	N3B—C15B—C16B	113.3 (6)
C1B—N1B—C5B	119.3 (6)	C14B—C15B—C16B	126.3 (7)
C1B—N1B—Co2	125.6 (5)	N3A—C15A—C14A	121.0 (7)
C5B—N1B—Co2	114.8 (5)	N3A—C15A—C16A	114.1 (6)
C10B—N2B—C6B	119.3 (6)	C14A—C15A—C16A	124.9 (7)
C10B—N2B—Co2	126.5 (5)	C17A—C16A—N4A	122.0 (7)
C6B—N2B—Co2	114.2 (5)	C17A—C16A—C15A	124.7 (6)
C11B—N3B—C15B	119.6 (6)	N4A—C16A—C15A	113.3 (6)
C11B—N3B—Co2	125.7 (5)	N4B—C16B—C17B	120.2 (7)
C15B—N3B—Co2	114.2 (5)	N4B—C16B—C15B	114.8 (6)
C20B—N4B—C16B	119.5 (6)	C17B—C16B—C15B	124.9 (7)
C20B—N4B—Co2	127.3 (5)	C18B—C17B—C16B	119.8 (7)
C16B—N4B—Co2	113.1 (5)	C18B—C17B—H17A	120.1
O3B—N5B—O1B	126.5 (7)	C16B—C17B—H17A	120.1
O3B—N5B—O2B	123.7 (7)	C16A—C17A—C18A	119.2 (7)
O1B—N5B—O2B	109.8 (6)	C16A—C17A—H17B	120.4
O3B—N5B—Co2	176.0 (5)	C18A—C17A—H17B	120.4
O1B—N5B—Co2	54.8 (3)	C17B—C18B—C19B	119.7 (8)
O2B—N5B—Co2	55.1 (3)	C17B—C18B—H18A	120.2
N1A—C1A—C2A	120.6 (7)	C19B—C18B—H18A	120.2
N1A—C1A—H1AA	119.7	C19A—C18A—C17A	118.9 (7)
C2A—C1A—H1AA	119.7	C19A—C18A—H18B	120.6
N1B—C1B—C2B	121.6 (8)	C17A—C18A—H18B	120.6
N1B—C1B—H1BA	119.2	C18A—C19A—C20A	119.3 (7)
C2B—C1B—H1BA	119.2	C18A—C19A—H19A	120.4
C1B—C2B—C3B	119.1 (8)	C20A—C19A—H19A	120.4
C1B—C2B—H2BA	120.4	C20B—C19B—C18B	119.0 (8)
C3B—C2B—H2BA	120.4	C20B—C19B—H19B	120.5
C3A—C2A—C1A	120.4 (7)	C18B—C19B—H19B	120.5
C3A—C2A—H2AA	119.8	N4A—C20A—C19A	121.4 (7)
C1A—C2A—H2AA	119.8	N4A—C20A—H20A	119.3
C2A—C3A—C4A	119.0 (7)	C19A—C20A—H20A	119.3
C2A—C3A—H3AA	120.5	N4B—C20B—C19B	121.8 (7)
C4A—C3A—H3AA	120.5	N4B—C20B—H20B	119.1
C4B—C3B—C2B	119.9 (8)	C19B—C20B—H20B	119.1

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

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
C1A—H1AA···O3B^vii	0.93	2.42	3.209 (10)	143
C7A—H7AA···O2B	0.93	2.40	3.175 (10)	141
C11A—H11B···O1A	0.93	2.42	2.886 (10)	111
C14B—H14B···O1A	0.93	2.37	3.226 (9)	154

Symmetry code: (vii) −x, y−1/2, −z+1.

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