Poly[[diaqua­hexa-μ-cyanido-dicyanido-di-μ-pyrimidine-dimanganese(II)molybdate(IV)] trihydrate]

Kosaka, W.; Hashimoto, K.; Ohkoshi, S.

doi:10.1107/S1600536807012263

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Poly[[diaquahexa-μ-cyanido-dicyanido-di-μ-pyrimidine-dimanganese(II)molybdate(IV)] trihydrate]

W. Kosaka, K. Hashimoto and S. Ohkoshi

The structure of the title compound, {[Mn₂Mo(CN)₈(C₄H₄N₂)₂(H₂O)₂]·3H₂O}_n, is built up of Mo^IV atoms in a square-antiprismatic coordination, which are linked to distorted octahedrally coordinated Mn^II atoms through cyanide bridges to form a three-dimensional structure. The Mn^II atoms are also bridged by the pyrimidine ligands.

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536807012263/nc2028sup1.cif Contains datablocks global, I
	Structure factor file (CIF format) https://doi.org/10.1107/S1600536807012263/nc2028Isup2.hkl Contains datablock I

CCDC reference: 647285

checkCIF report

Key indicators

Single-crystal X-ray study
T = 90 K
Mean (C-C) = 0.004 Å
H-atom completeness 67%
Disorder in solvent or counterion
R factor = 0.032
wR factor = 0.088
Data-to-parameter ratio = 14.3

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) .......         O3

Author Response: ... see _publ_section_exptl_refinement

PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) .......         O4

Author Response: ... see _publ_section_exptl_refinement


Alert level B
PLAT430_ALERT_2_B Short Inter D...A Contact  O3     ..  N4      ..       2.76 Ang.
PLAT430_ALERT_2_B Short Inter D...A Contact  O4     ..  N3      ..       2.79 Ang.

Alert level C
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)...          ?
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       2.19
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.09 Ratio
PLAT302_ALERT_4_C Anion/Solvent Disorder .........................      25.00 Perc.
PLAT311_ALERT_2_C Isolated Disordered Oxygen Atom (No H's ?) .....       >O5A
PLAT311_ALERT_2_C Isolated Disordered Oxygen Atom (No H's ?) .....       <O5B

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:C16 H18 Mn2 Mo1 N12 O5
            Atom count from the _atom_site data:  C16 H12 Mn2 Mo1 N12 O5
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    4
           From the CIF: _chemical_formula_sum  C16 H18 Mn2 Mo N12 O5
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           C         64.00     64.00    0.00
           H         72.00     48.00   24.00
           Mn         8.00      8.00    0.00
           Mo         4.00      4.00    0.00
           N         48.00     48.00    0.00
           O         20.00     20.00    0.00

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

   5 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   9 ALERT type 2 Indicator that the structure model may be wrong or deficient
   0 ALERT type 3 Indicator that the structure quality may be low
   1 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

Computing details top

Data collection: PROCESS-AUTO (Rigaku, 1998); cell refinement: PROCESS-AUTO; data reduction: CrystalStructure (Rigaku, 2006); program(s) used to solve structure: SIR97 (Altomare et al., 1999); program(s) used to refine structure: CRYSTALS (Betteridge et al., 2003); molecular graphics: ORTEP-3 (Farrugia, 1997) and VESTA (Momma & Izumi, 2006); software used to prepare material for publication: CrystalStructure.

Poly[[diaquahexa-µ-cyanido-dicyanido-di-µ-pyrimidine- dimanganese(II)molybdate(IV)] trihydrate] top

Crystal data top

[Mn₂Mo(CN)₈(C₄H₄N₂)₂(H₂O)₂]·3H₂O	F(000) = 1320.00
M_r = 664.21	D_x = 1.756 Mg m⁻³
Monoclinic, P2₁/n	Mo Kα radiation, λ = 0.71075 Å
Hall symbol: -P 2yn	Cell parameters from 21390 reflections
a = 13.0160 (6) Å	θ = 3.1–27.5°
b = 12.8648 (4) Å	µ = 1.53 mm⁻¹
c = 15.1056 (6) Å	T = 90 K
β = 96.7670 (19)°	Platelet, yellow
V = 2511.77 (17) Å³	0.30 × 0.27 × 0.07 mm
Z = 4

Data collection top

Rigaku R-AXIS RAPID diffractometer	4944 reflections with F² > 2σ(F²)
Detector resolution: 10.00 pixels mm^-1	R_int = 0.032
ω scans	θ_max = 27.5°
Absorption correction: multi-scan (ABSCOR; Higashi, 1995)	h = −16→16
T_min = 0.696, T_max = 0.898	k = −16→16
24053 measured reflections	l = −19→19
5745 independent reflections

Refinement top

Refinement on F²	H-atom parameters constrained
R[F² > 2σ(F²)] = 0.032	w = 1/[0.001F_o² + σ(F_o²)]/(4F_o²)
wR(F²) = 0.088	(Δ/σ)_max < 0.001
S = 1.00	Δρ_max = 1.93 e Å⁻³
4944 reflections	Δρ_min = −0.88 e Å⁻³
346 parameters

Special details top

Refinement. Refinement was performed using reflections with F² > 2.0 σ(F²). 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

	x	y	z	U_iso*/U_eq	Occ. (<1)
Mo	0.17385 (2)	0.174320 (10)	0.466030 (10)	0.00740 (5)
Mn1	0.30204 (3)	0.37146 (3)	0.77718 (3)	0.01089 (9)
Mn2	0.36871 (3)	0.29698 (3)	0.18649 (3)	0.01058 (9)
O1	0.23734 (16)	0.25104 (15)	0.85617 (14)	0.0201 (4)
O2	0.2582 (2)	0.2176 (2)	0.09342 (16)	0.0349 (6)
O3	0.13513 (17)	0.35762 (17)	0.98064 (16)	0.0265 (5)
O4	0.1277 (2)	0.6160 (2)	0.5527 (2)	0.0767 (10)
O5A	0.5331 (4)	0.2936 (4)	0.6228 (3)	0.0508 (14)	0.60
O5B	0.6919 (6)	0.4777 (5)	0.6367 (4)	0.052 (2)	0.40
N1	0.27441 (18)	0.27820 (17)	0.65655 (15)	0.0155 (5)
N2	0.27277 (19)	0.26710 (18)	0.29085 (15)	0.0172 (5)
N3	0.1240 (2)	0.4269 (2)	0.46245 (19)	0.0295 (7)
N4	0.4255 (2)	0.1251 (2)	0.49041 (18)	0.0270 (6)
N5	−0.03740 (19)	0.18203 (17)	0.32036 (16)	0.0156 (5)
N6	0.18869 (18)	−0.02021 (17)	0.60963 (15)	0.0144 (5)
N7	−0.02385 (18)	0.18879 (17)	0.58453 (15)	0.0143 (5)
N8	0.18389 (19)	−0.04191 (17)	0.34781 (16)	0.0168 (5)
N9	0.13005 (18)	0.42813 (17)	0.75056 (15)	0.0165 (5)
N10	−0.04046 (18)	0.35708 (18)	0.72620 (16)	0.0168 (5)
N11	0.49092 (18)	0.37600 (16)	0.29007 (15)	0.0141 (5)
N12	0.62438 (18)	0.50375 (17)	0.30390 (14)	0.0136 (5)
C1	0.2405 (2)	0.24248 (19)	0.58958 (17)	0.0126 (5)
C2	0.2371 (2)	0.23582 (19)	0.35156 (17)	0.0125 (5)
C3	0.1403 (2)	0.3391 (2)	0.46172 (18)	0.0157 (6)
C4	0.3376 (2)	0.1408 (2)	0.48202 (18)	0.0157 (6)
C5	0.0368 (2)	0.17845 (18)	0.36993 (17)	0.0115 (5)
C6	0.1816 (2)	0.04517 (19)	0.55709 (17)	0.0121 (5)
C7	0.0427 (2)	0.18251 (19)	0.54080 (18)	0.0128 (5)
C8	0.1788 (2)	0.0346 (2)	0.38684 (17)	0.0129 (5)
C9	0.0619 (2)	0.3520 (2)	0.72806 (18)	0.0161 (6)
C10	0.0895 (2)	0.5200 (2)	0.7721 (2)	0.0241 (7)
C11	−0.0160 (2)	0.5333 (2)	0.7709 (2)	0.0355 (9)
C12	−0.0791 (2)	0.4486 (2)	0.7488 (2)	0.0277 (8)
C13	0.5525 (2)	0.44517 (19)	0.25724 (17)	0.0140 (6)
C14	0.5024 (2)	0.3637 (2)	0.37895 (18)	0.0170 (6)
C15	0.5744 (2)	0.4211 (2)	0.43375 (18)	0.0181 (6)
C16	0.6345 (2)	0.4912 (2)	0.39357 (18)	0.0170 (6)
H9	0.0895	0.2874	0.7117	0.019*
H10	0.1345	0.5768	0.7883	0.029*
H11	−0.0442	0.5985	0.7850	0.043*
H12	−0.1517	0.4553	0.7495	0.033*
H13	0.5443	0.4538	0.1943	0.017*
H14	0.4602	0.3149	0.4049	0.020*
H15	0.5822	0.4123	0.4966	0.022*
H16	0.6841	0.5317	0.4297	0.020*
H1A	0.2034	0.2859	0.9000	0.025*
H1B	0.2885	0.2084	0.8882	0.025*
H2A	0.2731	0.1734	0.0462	0.041*
H2B	0.1987	0.2549	0.0685	0.041*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Mo	0.00851 (12)	0.00750 (11)	0.00615 (12)	−0.00022 (7)	0.00066 (8)	−0.00015 (7)
Mn1	0.0113 (2)	0.01120 (18)	0.00972 (19)	−0.00153 (14)	−0.00063 (15)	−0.00185 (14)
Mn2	0.0109 (2)	0.01108 (18)	0.00996 (19)	−0.00053 (14)	0.00207 (15)	0.00229 (15)
O1	0.0220 (10)	0.0180 (9)	0.0205 (9)	−0.0021 (7)	0.0038 (8)	0.0038 (8)
O2	0.0335 (13)	0.0428 (13)	0.0263 (11)	−0.0143 (11)	−0.0053 (10)	−0.0074 (10)
O3	0.0172 (10)	0.0259 (10)	0.0364 (12)	−0.0010 (8)	0.0030 (9)	−0.0007 (9)
O4	0.0329 (15)	0.0460 (16)	0.141 (3)	0.0164 (12)	−0.0328 (19)	−0.060 (2)
O5A	0.051 (3)	0.060 (2)	0.043 (2)	0.009 (2)	0.015 (2)	0.015 (2)
O5B	0.059 (4)	0.049 (4)	0.042 (3)	0.024 (3)	−0.013 (3)	−0.012 (3)
N1	0.0158 (11)	0.0165 (10)	0.0139 (10)	−0.0015 (8)	0.0002 (8)	−0.0028 (9)
N2	0.0179 (11)	0.0191 (10)	0.0149 (11)	0.0007 (9)	0.0032 (9)	0.0030 (9)
N3	0.0372 (16)	0.0167 (11)	0.0319 (14)	0.0046 (10)	−0.0074 (12)	−0.0037 (10)
N4	0.0191 (13)	0.0350 (14)	0.0270 (13)	0.0041 (10)	0.0029 (10)	0.0054 (11)
N5	0.0158 (11)	0.0153 (10)	0.0153 (11)	0.0003 (8)	−0.0002 (9)	−0.0027 (8)
N6	0.0171 (11)	0.0144 (10)	0.0123 (10)	0.0026 (8)	0.0038 (8)	0.0027 (8)
N7	0.0144 (11)	0.0164 (10)	0.0124 (10)	0.0004 (8)	0.0022 (9)	−0.0018 (8)
N8	0.0187 (12)	0.0156 (10)	0.0165 (11)	−0.0013 (8)	0.0039 (9)	−0.0031 (9)
N9	0.0183 (12)	0.0146 (10)	0.0159 (11)	−0.0012 (8)	−0.0011 (9)	−0.0014 (8)
N10	0.0150 (11)	0.0152 (10)	0.0206 (11)	−0.0010 (8)	0.0038 (9)	−0.0026 (9)
N11	0.0155 (11)	0.0124 (9)	0.0144 (10)	−0.0009 (8)	0.0022 (8)	0.0006 (8)
N12	0.0151 (11)	0.0135 (9)	0.0120 (10)	0.0002 (8)	0.0000 (8)	−0.0013 (8)
C1	0.0129 (12)	0.0120 (10)	0.0131 (11)	−0.0005 (9)	0.0020 (9)	0.0004 (9)
C2	0.0123 (12)	0.0116 (10)	0.0133 (11)	0.0012 (9)	0.0010 (9)	−0.0002 (9)
C3	0.0165 (13)	0.0156 (12)	0.0141 (12)	0.0013 (10)	−0.0017 (10)	−0.0023 (10)
C4	0.0134 (13)	0.0203 (12)	0.0135 (12)	0.0011 (10)	0.0020 (10)	0.0008 (10)
C5	0.0135 (12)	0.0113 (10)	0.0102 (11)	0.0003 (9)	0.0034 (9)	−0.0001 (9)
C6	0.0098 (11)	0.0146 (11)	0.0119 (11)	0.0011 (9)	0.0013 (9)	−0.0045 (10)
C7	0.0132 (12)	0.0114 (10)	0.0130 (12)	−0.0006 (9)	−0.0021 (10)	0.0001 (9)
C8	0.0121 (12)	0.0145 (11)	0.0120 (11)	−0.0007 (9)	0.0012 (9)	0.0004 (9)
C9	0.0184 (13)	0.0152 (11)	0.0144 (12)	−0.0018 (10)	0.0004 (10)	−0.0035 (10)
C10	0.0238 (15)	0.0144 (12)	0.0333 (16)	−0.0013 (10)	0.0000 (13)	−0.0045 (12)
C11	0.0268 (17)	0.0176 (13)	0.062 (2)	0.0044 (12)	0.0051 (16)	−0.0139 (15)
C12	0.0196 (15)	0.0204 (13)	0.0433 (19)	0.0021 (11)	0.0047 (13)	−0.0073 (13)
C13	0.0174 (13)	0.0131 (11)	0.0114 (11)	0.0003 (9)	0.0008 (10)	−0.0006 (9)
C14	0.0198 (14)	0.0154 (11)	0.0159 (13)	−0.0004 (10)	0.0028 (10)	0.0028 (10)
C15	0.0222 (14)	0.0205 (12)	0.0113 (12)	0.0032 (11)	−0.0001 (10)	0.0024 (10)
C16	0.0193 (13)	0.0146 (11)	0.0162 (12)	0.0018 (10)	−0.0015 (10)	−0.0022 (10)

Geometric parameters (Å, º) top

Mo—C1	2.150 (2)	N7—C7	1.152 (3)
Mo—C2	2.151 (2)	N8—C8	1.153 (3)
Mo—C3	2.164 (2)	N9—C9	1.338 (3)
Mo—C4	2.160 (2)	N9—C10	1.350 (3)
Mo—C5	2.164 (2)	N10—C9	1.330 (3)
Mo—C6	2.152 (2)	N10—C12	1.340 (3)
Mo—C7	2.158 (2)	N11—C13	1.331 (3)
Mo—C8	2.164 (2)	N11—C14	1.343 (3)
Mn1—O1	2.184 (2)	N12—C13	1.336 (3)
Mn1—N1	2.176 (2)	N12—C16	1.355 (3)
Mn1—N5ⁱ	2.224 (2)	C10—C11	1.381 (4)
Mn1—N6ⁱⁱ	2.198 (2)	C11—C12	1.382 (4)
Mn1—N9	2.344 (2)	C14—C15	1.388 (3)
Mn1—N12ⁱⁱⁱ	2.296 (2)	C15—C16	1.380 (4)
Mn2—O2	2.148 (2)	O1—H1A	0.950
Mn2—N2	2.158 (2)	O1—H1B	0.950
Mn2—N7^iv	2.207 (2)	O2—H2A	0.950
Mn2—N8^v	2.225 (2)	O2—H2B	0.950
Mn2—N10^iv	2.349 (2)	C9—H9	0.950
Mn2—N11	2.329 (2)	C10—H10	0.950
N1—C1	1.151 (3)	C11—H11	0.950
N2—C2	1.149 (3)	C12—H12	0.950
N3—C3	1.148 (3)	C13—H13	0.950
N4—C4	1.154 (3)	C14—H14	0.950
N5—C5	1.151 (3)	C15—H15	0.950
N6—C6	1.153 (3)	C16—H16	0.950

Mn1···C9	3.137 (2)	O5B···H14ⁱⁱⁱ	3.338
Mn1···C10	3.356 (3)	O5B···H15	2.552
Mn1···C13ⁱⁱⁱ	3.107 (2)	O5B···H16	3.193
Mn1···C16ⁱⁱⁱ	3.310 (2)	O5B···H2Aⁱ	2.665
Mn2···C9^iv	3.165 (2)	O5B···H2Bⁱ	3.170
Mn2···C12^iv	3.343 (3)	N1···H9	2.640
Mn2···C13	3.145 (2)	N1···H9	2.641
Mn2···C14	3.320 (2)	N1···H10^vii	2.929
O1···O2^vi	3.588 (3)	N1···H16ⁱⁱⁱ	2.852
O1···O3	2.788 (3)	N2···H11^xii	3.514
O1···O4^vii	2.726 (3)	N2···H12^iv	3.113
O1···N9	3.027 (2)	N2···H14	2.882
O1···C9	3.100 (3)	N3···H12^xii	3.599
O1···C14^viii	3.449 (3)	N3···H16ⁱⁱⁱ	2.867
O1···C15^viii	3.370 (3)	N4···H10^vii	3.576
O1···C16^viii	3.465 (3)	N4···H11^vii	3.575
O2···O1^ix	3.588 (3)	N4···H14	2.822
O2···O3^ix	2.840 (3)	N5···H11^xii	3.469
O2···O4^x	3.093 (4)	N5···H13^x	2.945
O2···O5A^xi	3.018 (6)	N6···H10^vii	2.898
O2···O5B^xi	2.760 (7)	N6···H13^viii	2.542
O2···N10^iv	3.252 (3)	N7···H9	2.609
O3···O1	2.788 (3)	N7···H13^viii	2.561
O3···O2^vi	2.840 (3)	N8···H12^iv	2.962
O3···O5A^viii	3.291 (5)	N8···H13^x	2.964
O3···N4ⁱⁱ	3.569 (3)	N9···H1A	2.975
O3···N4^viii	2.759 (3)	N10···H14^viii	3.490
O3···N6ⁱⁱ	3.213 (3)	N10···H2A^viii	3.447
O3···N8ⁱⁱ	3.535 (3)	N11···H9^iv	2.798
O3···N9	3.585 (3)	N1···H9	2.641
O3···C6ⁱⁱ	3.487 (3)	N1···H10^vii	2.929
O3···C14^viii	3.582 (3)	N1···H16ⁱⁱⁱ	2.852
O4···O1ⁱⁱ	2.726 (3)	N2···H11^xii	3.514
O4···O2^v	3.093 (4)	N2···H12^iv	3.113
O4···N3	2.787 (4)	N2···H14	2.882
O4···N3^xii	3.303 (4)	N3···H12^xii	3.599
O4···N5^xii	3.513 (4)	N3···H16ⁱⁱⁱ	2.867
O4···N7^xii	3.431 (4)	N4···H10^vii	3.576
O4···C3^xii	3.516 (4)	N4···H11^vii	3.575
O4···C7^xii	3.591 (3)	N4···H14	2.822
O4···C16ⁱⁱⁱ	3.399 (4)	N5···H11^xii	3.469
O5A···O2ⁱ	3.018 (6)	N5···H13^x	2.945
O5A···O3^iv	3.291 (5)	N6···H10^vii	2.898
O5A···O5B	3.136 (9)	N6···H13^viii	2.542
O5A···N1	3.470 (5)	N7···H9	2.609
O5A···N4	3.161 (5)	N7···H13^viii	2.561
O5A···N5ⁱ	3.239 (5)	N8···H12^iv	2.962
O5A···N12ⁱⁱⁱ	3.572 (5)	N8···H13^x	2.964
O5A···C15	3.391 (5)	N9···H1A	2.975
O5A···C16ⁱⁱⁱ	3.515 (5)	N10···H14^viii	3.490
O5B···O2ⁱ	2.760 (7)	N10···H2A^viii	3.447
O5B···O5A	3.136 (9)	N11···H9^iv	2.798
O5B···N2ⁱⁱⁱ	3.474 (7)	C1···H9	2.907
O5B···N3ⁱⁱⁱ	3.214 (8)	C1···H10^vii	3.145
O5B···N8ⁱ	3.308 (7)	C1···H16ⁱⁱⁱ	3.091
O5B···N11ⁱⁱⁱ	3.324 (8)	C2···H12^iv	3.323
O5B···C12^xiii	3.271 (7)	C2···H14	3.093
O5B···C14ⁱⁱⁱ	3.236 (8)	C3···H16ⁱⁱⁱ	3.130
O5B···C15	3.341 (7)	C4···H10^vii	3.543
N1···O5A	3.470 (5)	C4···H14	3.058
N1···N9	3.146 (3)	C5···H13^x	3.189
N1···N12ⁱⁱⁱ	3.127 (3)	C6···H10^vii	3.168
N1···C9	3.229 (3)	C6···H13^viii	2.892
N1···C16ⁱⁱⁱ	3.315 (3)	C7···H9	2.913
N2···O5Bⁱⁱⁱ	3.474 (7)	C7···H13^viii	2.906
N2···N10^iv	3.158 (3)	C8···H12^iv	3.203
N2···N11	3.168 (3)	C8···H13^x	3.191
N2···C12^iv	3.479 (3)	C9···H1A	3.121
N2···C14	3.363 (3)	C13···H9^iv	3.121
N3···O4	2.787 (4)	C14···H9^iv	3.482
N3···O4^xii	3.303 (4)	C14···H1A^iv	3.234
N3···O5Bⁱⁱⁱ	3.214 (8)	C15···H1A^iv	3.220
N3···C12^xii	3.557 (4)	C15···H1B^iv	3.385
N4···O3^vii	3.569 (3)	C15···H2Aⁱ	3.164
N4···O3^iv	2.759 (3)	C15···H2Bⁱ	3.333
N4···O5A	3.161 (5)	C16···H1B^iv	3.265
N5···O4^xii	3.513 (4)	C16···H2Aⁱ	3.475
N5···O5A^xi	3.239 (5)	H9···Mn1	3.026
N5···N6^xiv	3.134 (3)	H9···Mn2^viii	3.053
N5···N12^x	3.093 (3)	H9···O1	2.774
N5···C13^x	3.262 (3)	H9···N1	2.641
N6···O3^vii	3.213 (3)	H9···N7	2.609
N6···N5^xiv	3.134 (3)	H9···N11^viii	2.798
N6···N9^vii	3.049 (3)	H9···C1	2.907
N6···N12^viii	3.152 (3)	H9···C7	2.913
N6···C10^vii	3.253 (3)	H9···C13^viii	3.121
N6···C13^viii	3.159 (3)	H9···C14^viii	3.482
N7···O4^xii	3.431 (4)	H9···H13^viii	3.164
N7···N8^xiv	3.075 (3)	H9···H1A	3.049
N7···N10	3.070 (3)	H10···Mn1	3.443
N7···N11^viii	3.199 (3)	H10···O4	3.584
N7···C8^xiv	3.567 (3)	H10···N1ⁱⁱ	2.929
N7···C9	3.128 (3)	H10···N4ⁱⁱ	3.576
N7···C13^viii	3.186 (3)	H10···N6ⁱⁱ	2.898
N8···O3^vii	3.535 (3)	H10···C1ⁱⁱ	3.145
N8···O5B^xi	3.308 (7)	H10···C4ⁱⁱ	3.543
N8···N7^xiv	3.075 (3)	H10···C6ⁱⁱ	3.168
N8···N11^x	3.084 (3)	H10···H1Bⁱⁱ	3.407
N8···C13^x	3.295 (3)	H11···O5Aⁱⁱ	2.866
N9···O1	3.027 (2)	H11···N2^xii	3.514
N9···O3	3.585 (3)	H11···N4ⁱⁱ	3.575
N9···N1	3.146 (3)	H11···N5^xii	3.469
N9···N6ⁱⁱ	3.049 (3)	H12···Mn2^viii	3.402
N9···N12ⁱⁱⁱ	3.504 (3)	H12···O2^viii	3.352
N10···O2^viii	3.252 (3)	H12···O5B^xv	2.512
N10···N2^viii	3.158 (3)	H12···N2^viii	3.113
N10···N7	3.070 (3)	H12···N3^xii	3.599
N10···N11^viii	3.162 (3)	H12···N8^viii	2.962
N11···O5Bⁱⁱⁱ	3.324 (8)	H12···C2^viii	3.323
N11···N2	3.168 (3)	H12···C8^viii	3.203
N11···N7^iv	3.199 (3)	H12···H2A^viii	3.524
N11···N8^v	3.084 (3)	H13···Mn1ⁱⁱⁱ	3.006
N11···N10^iv	3.162 (3)	H13···Mn2	3.041
N11···C9^iv	3.247 (3)	H13···N5^v	2.945
N12···O5Aⁱⁱⁱ	3.572 (5)	H13···N6^iv	2.542
N12···N1ⁱⁱⁱ	3.127 (3)	H13···N7^iv	2.561
N12···N5^v	3.093 (3)	H13···N8^v	2.964
N12···N6^iv	3.152 (3)	H13···C5^v	3.189
N12···N9ⁱⁱⁱ	3.504 (3)	H13···C6^iv	2.892
C1···C9	3.594 (3)	H13···C7^iv	2.906
C3···O4^xii	3.516 (4)	H13···C8^v	3.191
C6···O3^vii	3.487 (3)	H13···H9^iv	3.164
C7···O4^xii	3.591 (3)	H14···Mn2	3.381
C7···C9	3.557 (3)	H14···O3^iv	3.287
C8···N7^xiv	3.567 (3)	H14···O5A	3.327
C9···Mn1	3.137 (2)	H14···O5Bⁱⁱⁱ	3.338
C9···Mn2^viii	3.165 (2)	H14···N2	2.882
C9···O1	3.100 (3)	H14···N4	2.822
C9···N1	3.229 (3)	H14···N10^iv	3.490
C9···N7	3.128 (3)	H14···C2	3.093
C9···N11^viii	3.247 (3)	H14···C4	3.058
C9···C1	3.594 (3)	H14···H1A^iv	3.430
C9···C7	3.557 (3)	H15···O2ⁱ	3.064
C10···Mn1	3.356 (3)	H15···O3^iv	3.554
C10···N6ⁱⁱ	3.253 (3)	H15···O5A	2.581
C12···Mn2^viii	3.343 (3)	H15···O5B	2.552
C12···O5B^xv	3.271 (7)	H15···H1A^iv	3.415
C12···N2^viii	3.479 (3)	H15···H2Aⁱ	2.740
C12···N3^xii	3.557 (4)	H15···H2Bⁱ	2.779
C13···Mn1ⁱⁱⁱ	3.107 (2)	H16···Mn1ⁱⁱⁱ	3.389
C13···Mn2	3.145 (2)	H16···O4ⁱⁱⁱ	3.087
C13···N5^v	3.262 (3)	H16···O5B	3.193
C13···N6^iv	3.159 (3)	H16···N1ⁱⁱⁱ	2.852
C13···N7^iv	3.186 (3)	H16···N3ⁱⁱⁱ	2.867
C13···N8^v	3.295 (3)	H16···C1ⁱⁱⁱ	3.091
C14···Mn2	3.320 (2)	H16···C3ⁱⁱⁱ	3.130
C14···O1^iv	3.449 (3)	H16···H1B^iv	3.461
C14···O3^iv	3.582 (3)	H16···H2Aⁱ	3.304
C14···O5Bⁱⁱⁱ	3.236 (8)	H1A···O2^vi	3.054
C14···N2	3.363 (3)	H1A···O3	1.839
C15···O1^iv	3.370 (3)	H1A···O4^vii	3.122
C15···O5A	3.391 (5)	H1A···N9	2.975
C15···O5B	3.341 (7)	H1A···C9	3.121
C16···Mn1ⁱⁱⁱ	3.310 (2)	H1A···C14^viii	3.234
C16···O1^iv	3.465 (3)	H1A···C15^viii	3.220
C16···O4ⁱⁱⁱ	3.399 (4)	H1A···H9	3.049
C16···O5Aⁱⁱⁱ	3.515 (5)	H1A···H14^viii	3.430
C16···N1ⁱⁱⁱ	3.315 (3)	H1A···H15^viii	3.415
Mn1···H9	3.026	H1A···H2A^vi	2.706
Mn1···H10	3.443	H1A···H2B^vi	2.584
Mn1···H13ⁱⁱⁱ	3.006	H1B···O2^vi	3.172
Mn1···H16ⁱⁱⁱ	3.389	H1B···O3	3.205
Mn2···H9^iv	3.053	H1B···O4^vii	1.781
Mn2···H12^iv	3.402	H1B···C15^viii	3.385
Mn2···H13	3.041	H1B···C16^viii	3.265
Mn2···H14	3.381	H1B···H10^vii	3.407
O1···H9	2.774	H1B···H16^viii	3.461
O1···H2A^vi	3.024	H1B···H2A^vi	2.460
O1···H2B^vi	3.305	H1B···H2B^vi	3.145
O2···H12^iv	3.352	H2A···O1^ix	3.024
O2···H15^xi	3.064	H2A···O3^ix	3.067
O2···H1A^ix	3.054	H2A···O4^x	2.214
O2···H1B^ix	3.172	H2A···O5A^xi	3.483
O3···H14^viii	3.287	H2A···O5B^xi	2.665
O3···H15^viii	3.554	H2A···N10^iv	3.447
O3···H1A	1.839	H2A···C15^xi	3.164
O3···H1B	3.205	H2A···C16^xi	3.475
O3···H2A^vi	3.067	H2A···H12^iv	3.524
O3···H2B^vi	1.983	H2A···H15^xi	2.740
O4···H10	3.584	H2A···H16^xi	3.304
O4···H16ⁱⁱⁱ	3.087	H2A···H1A^ix	2.706
O4···H1Aⁱⁱ	3.122	H2A···H1B^ix	2.460
O4···H1Bⁱⁱ	1.781	H2B···O1^ix	3.305
O4···H2A^v	2.214	H2B···O3^ix	1.983
O4···H2B^v	3.554	H2B···O4^x	3.554
O5A···H11^vii	2.866	H2B···O5A^xi	2.475
O5A···H14	3.327	H2B···O5B^xi	3.170
O5A···H15	2.581	H2B···C15^xi	3.333
O5A···H2Aⁱ	3.483	H2B···H15^xi	2.779
O5A···H2Bⁱ	2.475	H2B···H1A^ix	2.584
O5B···H12^xiii	2.512	H2B···H1B^ix	3.145

C1—Mo—C2	113.23 (9)	Mn1—N1—C1	164.7 (2)
C1—Mo—C3	71.70 (9)	Mn2—N2—C2	165.7 (2)
C1—Mo—C4	72.10 (10)	Mn1—N5ⁱ—C5ⁱ	150.0 (2)
C1—Mo—C5	142.05 (9)	Mn1—N6ⁱⁱ—C6ⁱⁱ	172.2 (2)
C1—Mo—C6	77.07 (9)	Mn2—N7^iv—C7^iv	170.7 (2)
C1—Mo—C7	77.81 (9)	Mn2—N8^v—C8^v	151.6 (2)
C1—Mo—C8	141.55 (9)	C9—N9—C10	115.8 (2)
C2—Mo—C3	73.18 (10)	C9—N10—C12	116.3 (2)
C2—Mo—C4	72.40 (9)	C13—N11—C14	116.7 (2)
C2—Mo—C5	79.33 (9)	Mn1ⁱⁱⁱ—N12—C13	115.05 (16)
C2—Mo—C6	143.54 (9)	Mn1ⁱⁱⁱ—N12—C16	128.24 (17)
C2—Mo—C7	143.50 (9)	C13—N12—C16	116.1 (2)
C2—Mo—C8	79.74 (9)	Mo—C1—N1	178.6 (2)
C3—Mo—C4	113.09 (10)	Mo—C2—N2	178.4 (2)
C3—Mo—C5	78.93 (9)	Mo—C3—N3	177.6 (2)
C3—Mo—C6	140.33 (10)	Mo—C4—N4	178.5 (2)
C3—Mo—C7	78.37 (10)	Mo—C5—N5	178.3 (2)
C3—Mo—C8	144.69 (9)	Mo—C6—N6	176.0 (2)
C4—Mo—C5	143.57 (10)	Mo—C7—N7	176.3 (2)
C4—Mo—C6	78.64 (10)	Mo—C8—N8	177.0 (2)
C4—Mo—C7	141.48 (9)	N9—C9—N10	127.0 (2)
C4—Mo—C8	78.61 (9)	N9—C10—C11	121.4 (2)
C5—Mo—C6	114.87 (9)	C10—C11—C12	117.9 (3)
C5—Mo—C7	73.09 (10)	N10—C12—C11	121.6 (3)
C5—Mo—C8	74.08 (9)	N11—C13—N12	126.5 (2)
C6—Mo—C7	71.55 (9)	N11—C14—C15	121.4 (2)
C6—Mo—C8	73.13 (9)	C14—C15—C16	117.6 (2)
C7—Mo—C8	114.01 (9)	N12—C16—C15	121.6 (2)
O1—Mn1—N1	91.72 (8)	Mn1—O1—H1A	106.7
O1—Mn1—N5ⁱ	91.71 (8)	Mn1—O1—H1B	113.3
O1—Mn1—N6ⁱⁱ	90.81 (8)	H1A—O1—H1B	105.8
O1—Mn1—N9	83.82 (7)	Mn2—O2—H2A	126.6
O1—Mn1—N12ⁱⁱⁱ	178.04 (7)	Mn2—O2—H2B	118.1
N1—Mn1—N5ⁱ	97.58 (8)	H2A—O2—H2B	103.6
N1—Mn1—N6ⁱⁱ	171.69 (8)	N9—C9—H9	116.5
N1—Mn1—N9	88.14 (8)	N10—C9—H9	116.5
N1—Mn1—N12ⁱⁱⁱ	88.68 (8)	N9—C10—H10	119.3
N5ⁱ—Mn1—N6ⁱⁱ	90.26 (8)	C11—C10—H10	119.3
N5ⁱ—Mn1—N12ⁱⁱⁱ	86.34 (8)	C10—C11—H11	121.1
N6ⁱⁱ—Mn1—N12ⁱⁱⁱ	89.05 (8)	C12—C11—H11	121.0
O2—Mn2—N2	89.59 (9)	N10—C12—H12	119.2
O2—Mn2—N7^iv	90.77 (9)	C11—C12—H12	119.3
O2—Mn2—N8^v	97.26 (9)	N11—C13—H13	116.7
O2—Mn2—N10^iv	92.54 (8)	N12—C13—H13	116.7
O2—Mn2—N11	177.48 (8)	N11—C14—H14	119.3
N2—Mn2—N7^iv	173.53 (8)	C15—C14—H14	119.2
N2—Mn2—N8^v	98.48 (9)	C14—C15—H15	121.2
N2—Mn2—N10^iv	88.87 (8)	C16—C15—H15	121.2
N2—Mn2—N11	89.72 (8)	N12—C16—H16	119.2
N7^iv—Mn2—N8^v	87.89 (8)	C15—C16—H16	119.2

Symmetry codes: (i) x+1/2, −y+1/2, z+1/2; (ii) −x+1/2, y+1/2, −z+3/2; (iii) −x+1, −y+1, −z+1; (iv) x+1/2, −y+1/2, z−1/2; (v) −x+1/2, y+1/2, −z+1/2; (vi) x, y, z+1; (vii) −x+1/2, y−1/2, −z+3/2; (viii) x−1/2, −y+1/2, z+1/2; (ix) x, y, z−1; (x) −x+1/2, y−1/2, −z+1/2; (xi) x−1/2, −y+1/2, z−1/2; (xii) −x, −y+1, −z+1; (xiii) x+1, y, z; (xiv) −x, −y, −z+1; (xv) x−1, y, z.

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