A Cu-Mn complex of a Schiff base containing alanylglycine: hexa­aqua­manganese(II) bis­{[N-(2-oxidobenzyl­idene)alanylglycinato]cuprate(II)} dodeca­hydrate

In the title compound, [Mn(H₂O)₆][Cu(C₁₂H₁₁N₂O₄)]₂·12H₂O, the Cu atom has a square-planar coordination with two N and two O atoms of the tetra­dentate Schiff base ligand. The centrosymmetric cation [Mn(H₂O)₆]²⁺ and anion [CuL]^- (L is a Schiff base derived from alanylglycine and salicylaldehyde) occupy a stacking structure within well separated columns along the c axis.

Key indicators

• Single-crystal X-ray study
• T = 295 K
• Mean [sigma](C-C) = 0.004 Å
• R factor = 0.034
• wR factor = 0.080
• Data-to-parameter ratio = 14.2

checkCIF/PLATON results

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Alert level C
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT062_ALERT_4_C Rescale T(min) & T(max) by .....................       0.99

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

   1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   0 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

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Computing details

Data collection: SMART for WNT/2000 (Bruker, 2002); cell refinement: SAINT-Plus (Bruker, 2003); data reduction: SAINT-Plus; program(s) used to solve structure: SIR97 (Altomare et al., 1999); program(s) used to refine structure: SHELXTL (Bruker, 2000); molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.

hexaaquamanganese(II) bis{[N-(2-oxidobenzylidene)alanylglycinato]copper(II)} dodecahydrate

Crystal data

[Mn(H2O)6][Cu(C12H11N2O4)]2·12H2O	F(000) = 2084
Mr = 1000.78	Spectroscopic analysis: IR (KBr, ν cm^-1): 3352, 1639, 1599, 1367, 1290.
Monoclinic, C2/c	Dx = 1.539 Mg m^−3
Hall symbol: -C 2yc	Mo Kα radiation, λ = 0.71073 Å
a = 28.479 (6) Å	Cell parameters from 4029 reflections
b = 11.781 (2) Å	θ = 2.2–26.0°
c = 14.483 (3) Å	µ = 1.35 mm^−1
β = 117.28 (1)°	T = 295 K
V = 4318.8 (15) Å^3	Block, red–violet
Z = 4	0.50 × 0.35 × 0.20 mm

Data collection

Bruker SMART APEX CCD diffractometer	4719 independent reflections
Radiation source: sealed tube	3482 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.051
φ and ω scans	θmax = 27.1°, θmin = 1.9°
Absorption correction: empirical (using intensity measurements) (SADABS; Bruker, 2000)	h = −35→36
Tmin = 0.551, Tmax = 0.774	k = −15→12
12220 measured reflections	l = −18→12

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.034	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.080	H atoms treated by a mixture of independent and constrained refinement
S = 0.93	w = 1/[σ^2(Fo^2) + (0.0374P)^2] where P = (Fo^2 + 2Fc^2)/3
4719 reflections	(Δ/σ)max < 0.001
333 parameters	Δρmax = 0.39 e Å^−3
6 restraints	Δρmin = −0.34 e Å^−3

Special details

Geometry. Bond distances, angles etc. have been calculated using the rounded fractional coordinates. All su's are estimated from the variances of the (full) variance-covariance matrix. The cell e.s.d.'s are taken into account in the estimation of distances, angles and torsion angles

Refinement. Refinement on F² for ALL reflections except those flagged by the user for potential systematic errors. Weighted R-factors wR and all goodnesses of fit S are based on F², conventional R-factors R are based on F, with F set to zero for negative F². The observed criterion of F² > σ(F²) is used only for calculating -R-factor-obs 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 (Ų)

	x	y	z	Uiso*/Ueq
Cu1	0.22844 (1)	0.07697 (2)	0.11852 (2)	0.0364 (1)
O1	0.19742 (6)	0.22007 (12)	0.10244 (13)	0.0434 (5)
O2	0.33349 (6)	−0.16272 (13)	0.15602 (13)	0.0473 (6)
O3	0.16397 (6)	−0.01423 (12)	0.08539 (13)	0.0421 (5)
O4	0.13665 (6)	−0.19198 (13)	0.07572 (14)	0.0489 (6)
N1	0.29789 (7)	0.13179 (15)	0.15052 (14)	0.0367 (6)
N2	0.25958 (7)	−0.06595 (15)	0.13281 (15)	0.0368 (6)
C1	0.22135 (9)	0.31827 (18)	0.11017 (17)	0.0372 (7)
C2	0.19221 (10)	0.41850 (19)	0.09517 (19)	0.0454 (8)
C3	0.21464 (11)	0.5229 (2)	0.1042 (2)	0.0515 (9)
C4	0.26696 (11)	0.5345 (2)	0.1268 (2)	0.0543 (10)
C5	0.29619 (10)	0.43839 (19)	0.1397 (2)	0.0510 (9)
C6	0.27509 (9)	0.32995 (19)	0.13248 (17)	0.0391 (8)
C7	0.30989 (9)	0.23518 (19)	0.14940 (18)	0.0425 (8)
C8	0.33710 (9)	0.04109 (19)	0.1694 (2)	0.0428 (8)
C9	0.38348 (10)	0.0495 (2)	0.2744 (2)	0.0615 (10)
C10	0.30880 (9)	−0.07262 (18)	0.15125 (18)	0.0371 (7)
C11	0.22590 (8)	−0.16307 (19)	0.11261 (18)	0.0389 (7)
C12	0.17130 (9)	−0.1213 (2)	0.08974 (17)	0.0377 (8)
Mn1	0.00000	0.00000	0.00000	0.0337 (2)
O1W	0.04799 (8)	0.06282 (15)	0.15825 (15)	0.0459 (6)
O2W	−0.03865 (7)	0.16152 (14)	−0.06066 (16)	0.0475 (6)
O3W	0.06211 (8)	0.04742 (18)	−0.03662 (18)	0.0514 (7)
O4W	0.00000	0.6552 (3)	0.25000	0.0801 (14)
O5W	0.02778 (12)	0.4894 (2)	0.4056 (2)	0.0745 (9)
O6W	0.08752 (8)	0.31656 (18)	0.39200 (19)	0.0571 (8)
O7W	0.38113 (8)	0.72162 (17)	0.3357 (2)	0.0545 (7)
O8W	0.02948 (9)	0.3395 (2)	0.0346 (2)	0.0634 (9)
O9W	0.00000	0.1932 (2)	0.25000	0.0517 (10)
O10W	0.06670 (9)	0.1491 (3)	0.79879 (19)	0.0686 (9)
H2	0.15660	0.41370	0.07860	0.0550*
H3	0.19420	0.58750	0.09490	0.0620*
H4	0.28200	0.60600	0.13310	0.0650*
H5	0.33140	0.44550	0.15390	0.0610*
H7	0.34410	0.25110	0.16050	0.0510*
H8	0.35000	0.04900	0.11760	0.0510*
H9A	0.40130	0.12030	0.28020	0.0920*
H9B	0.40730	−0.01210	0.28380	0.0920*
H9C	0.37170	0.04570	0.32660	0.0920*
H11A	0.23960	−0.21300	0.17260	0.0470*
H11B	0.22430	−0.20510	0.05360	0.0470*
H1A	0.0330 (11)	0.094 (2)	0.181 (2)	0.062 (11)*
H1B	0.0720 (11)	0.103 (3)	0.159 (2)	0.078 (11)*
H2A	−0.0194 (9)	0.2138 (18)	−0.039 (2)	0.069 (10)*
H2B	−0.0673 (7)	0.171 (2)	−0.066 (2)	0.064 (10)*
H3A	0.0630 (12)	0.076 (2)	−0.083 (2)	0.066 (11)*
H3B	0.0927 (12)	0.033 (2)	0.003 (2)	0.062 (9)*
H4W	0.0125 (16)	0.606 (3)	0.311 (3)	0.141 (16)*
H5A	0.0064 (19)	0.442 (4)	0.411 (4)	0.15 (2)*
H5B	0.0511 (18)	0.451 (4)	0.406 (3)	0.129 (19)*
H6A	0.1095 (12)	0.321 (2)	0.377 (2)	0.074 (12)*
H6B	0.1017 (13)	0.281 (3)	0.4441 (18)	0.092 (14)*
H7A	0.3654 (12)	0.757 (2)	0.284 (2)	0.068 (11)*
H7B	0.3612 (13)	0.722 (3)	0.357 (2)	0.076 (12)*
H8A	0.0330 (13)	0.383 (3)	−0.002 (3)	0.077 (13)*
H8B	0.0547 (11)	0.307 (2)	0.067 (2)	0.056 (10)*
H9W	0.0228 (9)	0.230 (2)	0.2904 (19)	0.057 (9)*
H10A	0.0476 (13)	0.204 (3)	0.787 (3)	0.082 (14)*
H10B	0.0620 (16)	0.100 (3)	0.758 (3)	0.115 (19)*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Cu1	0.0254 (2)	0.0330 (2)	0.0520 (2)	0.0022 (1)	0.0188 (1)	−0.0018 (1)
O1	0.0320 (9)	0.0332 (8)	0.0702 (11)	0.0016 (7)	0.0279 (8)	−0.0022 (8)
O2	0.0372 (9)	0.0430 (9)	0.0690 (12)	0.0131 (7)	0.0306 (9)	0.0092 (8)
O3	0.0256 (8)	0.0345 (9)	0.0655 (11)	0.0010 (6)	0.0204 (8)	−0.0028 (7)
O4	0.0357 (9)	0.0424 (9)	0.0719 (12)	−0.0078 (7)	0.0274 (9)	−0.0078 (8)
N1	0.0257 (10)	0.0372 (10)	0.0477 (12)	0.0019 (8)	0.0172 (9)	0.0032 (9)
N2	0.0274 (10)	0.0324 (10)	0.0527 (12)	0.0026 (7)	0.0201 (9)	−0.0012 (8)
C1	0.0391 (13)	0.0350 (12)	0.0389 (13)	0.0025 (10)	0.0190 (11)	−0.0008 (10)
C2	0.0441 (14)	0.0417 (14)	0.0551 (16)	0.0067 (11)	0.0267 (12)	0.0024 (11)
C3	0.0607 (17)	0.0326 (14)	0.0626 (18)	0.0071 (12)	0.0296 (14)	0.0054 (11)
C4	0.0590 (18)	0.0360 (13)	0.0669 (19)	−0.0026 (12)	0.0280 (15)	0.0065 (12)
C5	0.0430 (15)	0.0453 (15)	0.0640 (18)	−0.0034 (11)	0.0240 (13)	0.0074 (12)
C6	0.0368 (13)	0.0369 (13)	0.0433 (14)	−0.0002 (10)	0.0180 (11)	0.0039 (10)
C7	0.0299 (12)	0.0464 (14)	0.0517 (15)	−0.0014 (10)	0.0191 (11)	0.0052 (11)
C8	0.0278 (12)	0.0449 (13)	0.0590 (16)	0.0071 (10)	0.0228 (12)	0.0099 (11)
C9	0.0347 (15)	0.0589 (17)	0.077 (2)	−0.0003 (12)	0.0137 (14)	0.0109 (15)
C10	0.0318 (12)	0.0397 (13)	0.0411 (13)	0.0076 (10)	0.0178 (10)	0.0079 (10)
C11	0.0321 (12)	0.0349 (12)	0.0511 (14)	0.0023 (9)	0.0202 (11)	−0.0024 (10)
C12	0.0313 (13)	0.0415 (13)	0.0409 (13)	−0.0006 (10)	0.0170 (11)	−0.0060 (10)
Mn1	0.0283 (3)	0.0340 (3)	0.0425 (3)	−0.0005 (2)	0.0194 (2)	−0.0011 (2)
O1W	0.0412 (10)	0.0510 (11)	0.0510 (11)	−0.0082 (9)	0.0259 (9)	−0.0113 (9)
O2W	0.0372 (10)	0.0359 (10)	0.0754 (13)	0.0003 (8)	0.0311 (10)	−0.0021 (9)
O3W	0.0304 (10)	0.0714 (13)	0.0567 (13)	0.0067 (9)	0.0236 (10)	0.0193 (10)
O4W	0.091 (3)	0.070 (2)	0.083 (2)	0.0000	0.043 (2)	0.0000
O5W	0.0770 (16)	0.0612 (14)	0.1018 (18)	0.0074 (13)	0.0552 (15)	−0.0003 (12)
O6W	0.0440 (11)	0.0651 (13)	0.0726 (15)	0.0074 (10)	0.0356 (12)	0.0159 (11)
O7W	0.0419 (11)	0.0598 (12)	0.0709 (15)	0.0132 (9)	0.0337 (11)	0.0216 (11)
O8W	0.0488 (13)	0.0490 (13)	0.0908 (18)	−0.0022 (10)	0.0307 (13)	0.0054 (12)
O9W	0.0474 (17)	0.0526 (17)	0.0604 (19)	0.0000	0.0294 (16)	0.0000
O10W	0.0595 (14)	0.0933 (19)	0.0608 (15)	−0.0022 (15)	0.0344 (12)	0.0049 (15)

Geometric parameters (Å, º)

Cu1—O1	1.8677 (16)	O7W—H7B	0.76 (4)
Cu1—O3	1.9869 (18)	O7W—H7A	0.79 (3)
Cu1—N1	1.925 (2)	O8W—H8A	0.78 (4)
Cu1—N2	1.8698 (19)	O8W—H8B	0.76 (3)
Mn1—O3W	2.141 (3)	O9W—H9W	0.78 (3)
Mn1—O1W^i	2.190 (2)	O9W—H9W^ii	0.78 (3)
Mn1—O2W^i	2.1721 (18)	O10W—H10B	0.79 (4)
Mn1—O3W^i	2.141 (3)	O10W—H10A	0.81 (4)
Mn1—O1W	2.190 (2)	C1—C6	1.419 (4)
Mn1—O2W	2.1721 (18)	C1—C2	1.402 (3)
O1—C1	1.321 (3)	C2—C3	1.364 (4)
O2—C10	1.258 (3)	C3—C4	1.378 (5)
O3—C12	1.275 (3)	C4—C5	1.367 (4)
O4—C12	1.235 (3)	C5—C6	1.395 (3)
O1W—H1A	0.75 (3)	C6—C7	1.437 (4)
O1W—H1B	0.83 (4)	C8—C10	1.523 (3)
O2W—H2A	0.79 (2)	C8—C9	1.492 (4)
O2W—H2B	0.79 (2)	C11—C12	1.516 (4)
O3W—H3B	0.81 (3)	C2—H2	0.9300
O3W—H3A	0.76 (3)	C3—H3	0.9300
O4W—H4W	0.98 (4)	C4—H4	0.9300
O4W—H4W^ii	0.98 (4)	C5—H5	0.9300
O5W—H5B	0.80 (5)	C7—H7	0.9300
O5W—H5A	0.86 (5)	C8—H8	0.9800
O6W—H6B	0.79 (3)	C9—H9B	0.9600
O6W—H6A	0.75 (4)	C9—H9C	0.9600
N1—C8	1.478 (3)	C9—H9A	0.9600
N1—C7	1.267 (3)	C11—H11A	0.9700
N2—C11	1.434 (3)	C11—H11B	0.9700
N2—C10	1.304 (4)
Cu1···O2	3.9661 (19)	C5···Cu1^iv	3.479 (3)
Cu1···O4	3.9713 (19)	C6···Cu1^iv	3.754 (2)
Cu1···C3^iii	3.632 (3)	C7···C1^iv	3.501 (3)
Cu1···O7W^iii	3.870 (3)	C7···Cu1^iv	4.155 (2)
Cu1···C2^iii	4.147 (3)	C8···C2^iv	3.560 (4)
Cu1···C4^iv	3.846 (3)	C10···C3^iv	3.495 (4)
Cu1···C4^iii	3.665 (3)	C11···C1^iii	3.591 (3)
Cu1···C5^iii	4.204 (3)	C1···H11A^v	2.8400
Cu1···C7^iv	4.155 (2)	C1···H7B^iii	2.84 (4)
Cu1···C5^iv	3.479 (3)	C2···H9C^v	2.9600
Cu1···C6^iv	3.754 (2)	C2···H7B^iii	3.02 (4)
Cu1···H3B	3.48 (3)	C2···H8^iv	2.7700
Cu1···H7B^iii	3.22 (4)	C3···H8^iv	3.0000
Cu1···H11A^v	3.6800	C3···H9C^v	3.0600
Cu1···H3^iii	3.7000	C6···H11A^v	3.0800
Cu1···H5^iv	3.5200	C7···H9A	2.7700
Mn1···H10B^vi	3.52 (4)	C9···H7	2.8100
Mn1···H10B^ii	3.52 (4)	C10···H6A^iii	2.83 (3)
O1···C7	2.959 (3)	C10···H7A^vii	2.74 (3)
O1···O7W^iii	2.765 (3)	C11···H3^vii	3.0500
O1···N1	2.816 (3)	C11···H4^vii	3.1000
O1···O3	2.893 (2)	C12···H6B^vi	2.84 (3)
O1W···O9W	2.767 (3)	C12···H2B^i	2.88 (2)
O1W···O10W^vi	3.109 (4)	C12···H3B	2.71 (3)
O1W···O2W^i	2.951 (3)	H1A···H10B^vi	2.51 (4)
O1W···O3W^i	3.092 (3)	H1A···H9W^ii	2.42 (4)
O1W···O2W	3.213 (3)	H1A···O9W	2.03 (3)
O1W···O3W	3.033 (3)	H1A···H9W	2.36 (4)
O1W···O9W	2.767 (3)	H1A···O9W	2.03 (3)
O1W···O7W^iii	2.724 (3)	H1B···O7W^iii	1.91 (3)
O2···Cu1	3.9661 (19)	H1B···H7A^iii	2.41 (4)
O2···O7W^vii	2.689 (3)	H1B···H7B^iii	2.46 (5)
O2···O6W^iii	2.653 (3)	H2···H7B^iii	2.5800
O2W···O10W^ii	3.167 (3)	H2···H9C^v	2.4400
O2W···O1W	3.213 (3)	H2A···H8B	2.25 (4)
O2W···O8W	2.759 (3)	H2A···H8A	2.40 (4)
O2W···O3W	3.041 (3)	H2A···O8W	1.98 (2)
O2W···O3W^i	3.058 (3)	H2B···O4^i	1.93 (2)
O2W···O4^i	2.722 (3)	H2B···C12^i	2.88 (2)
O2W···O1W^i	2.951 (3)	H3···Cu1^v	3.7000
O3···O1	2.893 (2)	H3···C11^xiii	3.0500
O3···C11	2.388 (3)	H3A···O10W^viii	1.96 (3)
O3···N2	2.558 (3)	H3A···H10B^viii	2.31 (5)
O3···O3W	2.714 (3)	H3A···H10A^viii	2.29 (5)
O3W···O1W^i	3.092 (3)	H3B···O4	2.91 (2)
O3W···O2W^i	3.058 (3)	H3B···C12	2.71 (3)
O3W···O3	2.714 (3)	H3B···O3	1.91 (3)
O3W···O2W	3.041 (3)	H3B···Cu1	3.48 (3)
O3W···O10W^viii	2.724 (4)	H4···C11^xiii	3.1000
O3W···O1W	3.033 (3)	H4W···H5A	2.47 (6)
O4···O2W^i	2.722 (3)	H4W···O5W	1.85 (4)
O4···Cu1	3.9713 (19)	H4W···H10A^x	2.54 (5)
O4···O6W^vi	2.789 (3)	H4W···H5B	2.25 (6)
O4W···O10W^ix	2.862 (4)	H4W···H8A^xi	2.50 (6)
O4W···O5W	2.808 (4)	H5···H7	2.3100
O4W···O5W^ii	2.808 (4)	H5···Cu1^iv	3.5200
O4W···O10W^x	2.862 (4)	H5···O10W^xiv	2.8800
O5W···O4W	2.808 (4)	H5A···H4W	2.47 (6)
O5W···O6W	2.718 (4)	H5A···H8A^xi	2.35 (6)
O5W···O8W^xi	2.734 (4)	H5A···H8B^ii	2.48 (6)
O5W···O8W^ii	2.797 (4)	H5A···O6W	2.86 (6)
O5W···O4W	2.808 (4)	H5A···O8W^ii	1.97 (5)
O6W···O9W	2.803 (3)	H5A···H8A^ii	2.20 (7)
O6W···O5W	2.718 (4)	H5B···H6A	2.44 (6)
O6W···O4^xii	2.789 (3)	H5B···H4W	2.25 (6)
O6W···O9W	2.803 (3)	H5B···H8A^xi	2.55 (6)
O6W···O2^v	2.653 (3)	H5B···O6W	1.95 (5)
O7W···O2^xiii	2.689 (3)	H5B···H6B	2.38 (6)
O7W···O1^v	2.765 (3)	H6A···H9W	2.45 (4)
O7W···O8W^v	2.749 (4)	H6A···C10^v	2.83 (3)
O7W···Cu1^v	3.870 (3)	H6A···O2^v	1.90 (4)
O7W···O1W^v	2.724 (3)	H6A···H5B	2.44 (6)
O8W···O2W	2.759 (3)	H6B···H5B	2.38 (6)
O8W···O5W^x	2.734 (4)	H6B···O2^v	2.90 (4)
O8W···O7W^iii	2.749 (4)	H6B···H9W	2.40 (4)
O8W···O5W^ii	2.797 (4)	H6B···O4^xii	2.00 (3)
O9W···O6W	2.803 (3)	H6B···C12^xii	2.84 (3)
O9W···O1W	2.767 (3)	H7···C9	2.8100
O1···H7B^iii	2.01 (4)	H7···H5	2.3100
O1W···H10B^vi	2.32 (4)	H7···O10W^xiv	2.6100
O2···H11B	2.8100	H7···H8	2.4900
O2···H9B	2.7300	H7···H9A	2.3300
O2···H11A	2.8500	H7A···C10^xiii	2.74 (3)
O2···H7A^vii	1.90 (3)	H7A···O2^xiii	1.90 (3)
O2···H6B^iii	2.90 (4)	H7A···H1B^v	2.41 (4)
O2···H6A^iii	1.90 (4)	H7A···H8B^v	2.38 (4)
O2W···H10B^ii	2.72 (4)	H7B···Cu1^v	3.22 (4)
O3···H3B	1.91 (3)	H7B···H1B^v	2.46 (5)
O3W···H1B	2.79 (3)	H7B···O1^v	2.01 (4)
O4···H2B^i	1.93 (2)	H7B···H2^v	2.5800
O4···H3B	2.91 (2)	H7B···H8B^v	2.35 (5)
O4···H6B^vi	2.00 (3)	H7B···C1^v	2.84 (4)
O4W···H10A^x	2.05 (4)	H7B···C2^v	3.02 (4)
O4W···H10A^ix	2.05 (4)	H8···H7	2.4900
O5W···H4W	1.85 (4)	H8···C2^iv	2.7700
O5W···H8A^xi	1.97 (4)	H8···C3^iv	3.0000
O6W···H5A	2.86 (6)	H8A···H5A^x	2.35 (6)
O6W···H5B	1.95 (5)	H8A···H5B^x	2.55 (6)
O6W···H9W	2.03 (3)	H8A···O5W^x	1.97 (4)
O7W···H8B^v	1.99 (3)	H8A···H5A^ii	2.20 (7)
O7W···H1B^v	1.91 (3)	H8A···H2A	2.40 (4)
O8W···H5A^ii	1.97 (5)	H8B···H2A	2.25 (4)
O8W···H2A	1.98 (2)	H8B···H5A^ii	2.48 (6)
O9W···H1A	2.03 (3)	H8B···O7W^iii	1.99 (3)
N1···C10	2.428 (3)	H8B···H7A^iii	2.38 (4)
N1···C1	2.958 (3)	H8B···H7B^iii	2.35 (5)
N1···O1	2.816 (3)	H9A···C7	2.7700
N1···N2	2.535 (3)	H9A···H7	2.3300
N2···O3	2.558 (3)	H9B···O2	2.7300
N2···C8	2.382 (3)	H9C···C2^iii	2.9600
N2···C12	2.387 (4)	H9C···H2^iii	2.4400
N2···N1	2.535 (3)	H9C···C3^iii	3.0600
C1···C11^v	3.591 (3)	H9W···H1A	2.36 (4)
C1···C7^iv	3.501 (3)	H9W···O6W	2.03 (3)
C2···C8^iv	3.560 (4)	H9W···H6A	2.45 (4)
C2···Cu1^v	4.147 (3)	H9W···H6B	2.40 (4)
C3···C10^iv	3.495 (4)	H11A···O2	2.8500
C3···Cu1^v	3.632 (3)	H11A···C6^iii	3.0800
C4···Cu1^v	3.665 (3)	H11A···Cu1^iii	3.6800
C4···Cu1^iv	3.846 (3)	H11A···C1^iii	2.8400
C5···Cu1^v	4.204 (3)	H11B···O2	2.8100
O1—Cu1—O3	97.25 (7)	C2—C1—C6	117.0 (2)
O1—Cu1—N1	95.87 (8)	O1—C1—C2	118.6 (2)
O1—Cu1—N2	179.15 (8)	O1—C1—C6	124.4 (2)
O3—Cu1—N1	166.79 (7)	C1—C2—C3	121.8 (3)
O3—Cu1—N2	83.03 (8)	C2—C3—C4	121.3 (3)
N1—Cu1—N2	83.83 (9)	C3—C4—C5	118.4 (2)
O2W^i—Mn1—O3W	90.33 (8)	C4—C5—C6	122.3 (3)
O3W—Mn1—O3W^i	180.00	C5—C6—C7	117.3 (3)
O1W^i—Mn1—O2W^i	94.86 (7)	C1—C6—C5	119.2 (2)
O1W^i—Mn1—O3W^i	88.91 (9)	C1—C6—C7	123.4 (2)
O2W^i—Mn1—O3W^i	89.67 (8)	N1—C7—C6	125.4 (3)
O2W—Mn1—O3W	89.67 (8)	C9—C8—C10	112.7 (2)
O1W^i—Mn1—O2W	85.14 (7)	N1—C8—C9	112.4 (2)
O1W—Mn1—O2W	94.86 (7)	N1—C8—C10	108.0 (2)
O1W—Mn1—O3W	88.91 (9)	O2—C10—N2	125.7 (2)
O1W—Mn1—O1W^i	180.00	O2—C10—C8	119.7 (2)
O1W—Mn1—O2W^i	85.14 (7)	N2—C10—C8	114.6 (2)
O1W—Mn1—O3W^i	91.09 (9)	N2—C11—C12	107.98 (19)
O2W—Mn1—O3W^i	90.33 (8)	O3—C12—O4	124.0 (2)
O1W^i—Mn1—O3W	91.09 (9)	O3—C12—C11	117.4 (2)
O2W—Mn1—O2W^i	180.00	O4—C12—C11	118.7 (2)
Cu1—O1—C1	125.71 (17)	C1—C2—H2	119.00
Cu1—O3—C12	114.25 (17)	C3—C2—H2	119.00
Mn1—O1W—H1B	108.8 (18)	C2—C3—H3	119.00
Mn1—O1W—H1A	115 (2)	C4—C3—H3	119.00
H1A—O1W—H1B	111 (3)	C3—C4—H4	121.00
Mn1—O2W—H2A	113.1 (18)	C5—C4—H4	121.00
Mn1—O2W—H2B	118.2 (17)	C4—C5—H5	119.00
H2A—O2W—H2B	115 (3)	C6—C5—H5	119.00
Mn1—O3W—H3B	121 (2)	N1—C7—H7	117.00
H3A—O3W—H3B	105 (3)	C6—C7—H7	117.00
Mn1—O3W—H3A	134 (3)	N1—C8—H8	108.00
H4W—O4W—H4W^ii	107 (3)	C9—C8—H8	108.00
H5A—O5W—H5B	105 (5)	C10—C8—H8	108.00
H6A—O6W—H6B	101 (3)	C8—C9—H9A	109.00
Cu1—N1—C7	124.95 (18)	C8—C9—H9B	109.00
Cu1—N1—C8	114.08 (15)	C8—C9—H9C	110.00
C7—N1—C8	120.8 (2)	H9A—C9—H9B	109.00
C10—N2—C11	123.33 (19)	H9A—C9—H9C	109.00
Cu1—N2—C10	119.20 (15)	H9B—C9—H9C	109.00
Cu1—N2—C11	117.18 (17)	N2—C11—H11A	110.00
H7A—O7W—H7B	100 (3)	N2—C11—H11B	110.00
H8A—O8W—H8B	112 (4)	C12—C11—H11A	110.00
H9W—O9W—H9W^ii	112 (3)	C12—C11—H11B	110.00
H10A—O10W—H10B	124 (4)	H11A—C11—H11B	108.00
O3—Cu1—O1—C1	−176.58 (18)	Cu1—N2—C10—C8	5.6 (3)
N1—Cu1—O1—C1	1.84 (19)	C10—N2—C11—C12	−177.3 (2)
O1—Cu1—O3—C12	−179.66 (16)	Cu1—N2—C10—O2	−175.24 (18)
N2—Cu1—O3—C12	1.15 (16)	C11—N2—C10—O2	−1.5 (4)
O1—Cu1—N1—C7	−4.4 (2)	C2—C1—C6—C5	0.9 (3)
N2—Cu1—N1—C7	174.8 (2)	C2—C1—C6—C7	−179.8 (2)
O1—Cu1—N1—C8	−179.71 (16)	C6—C1—C2—C3	−1.7 (4)
N2—Cu1—N1—C8	−0.51 (16)	O1—C1—C6—C5	−179.4 (2)
O3—Cu1—N2—C10	175.62 (19)	O1—C1—C6—C7	0.0 (4)
N1—Cu1—N2—C10	−2.99 (18)	O1—C1—C2—C3	178.6 (2)
O3—Cu1—N2—C11	1.55 (16)	C1—C2—C3—C4	1.2 (4)
N1—Cu1—N2—C11	−177.06 (17)	C2—C3—C4—C5	0.3 (4)
Cu1—O1—C1—C2	179.57 (16)	C3—C4—C5—C6	−1.1 (4)
Cu1—O1—C1—C6	−0.2 (3)	C4—C5—C6—C1	0.5 (4)
Cu1—O3—C12—O4	177.09 (18)	C4—C5—C6—C7	−178.9 (2)
Cu1—O3—C12—C11	−3.5 (3)	C1—C6—C7—N1	−2.8 (4)
Cu1—N1—C8—C10	3.2 (2)	C5—C6—C7—N1	176.5 (2)
C7—N1—C8—C10	−172.4 (2)	N1—C8—C10—N2	−5.5 (3)
C8—N1—C7—C6	−179.6 (2)	C9—C8—C10—N2	119.3 (3)
Cu1—N1—C8—C9	−121.76 (19)	N1—C8—C10—O2	175.3 (2)
Cu1—N1—C7—C6	5.4 (3)	C9—C8—C10—O2	−59.9 (3)
C7—N1—C8—C9	62.7 (3)	N2—C11—C12—O4	−176.1 (2)
C11—N2—C10—C8	179.3 (2)	N2—C11—C12—O3	4.5 (3)
Cu1—N2—C11—C12	−3.5 (2)

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

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O1W—H1A···O9W	0.75 (3)	2.03 (3)	2.767 (3)	173 (3)
O1W—H1A···O9W	0.75 (3)	2.03 (3)	2.767 (3)	173 (3)
O1W—H1B···O7W^iii	0.83 (4)	1.91 (3)	2.724 (3)	168 (3)
O2W—H2A···O8W	0.79 (2)	1.98 (2)	2.759 (3)	172 (3)
O2W—H2B···O4^i	0.79 (2)	1.93 (2)	2.722 (3)	179 (4)
O3W—H3A···O10W^viii	0.76 (3)	1.96 (3)	2.724 (4)	179 (4)
O3W—H3B···O3	0.81 (3)	1.91 (3)	2.714 (3)	174 (3)
O4W—H4W···O5W	0.98 (4)	1.85 (4)	2.808 (4)	168 (4)
O5W—H5A···O8W^ii	0.86 (5)	1.97 (5)	2.797 (4)	164 (5)
O5W—H5B···O6W	0.80 (5)	1.95 (5)	2.718 (4)	159 (5)
O6W—H6A···O2^v	0.75 (4)	1.90 (4)	2.653 (3)	177.4 (10)
O6W—H6B···O4^xii	0.79 (3)	2.00 (3)	2.789 (3)	179 (5)
O7W—H7A···O2^xiii	0.79 (3)	1.90 (3)	2.689 (3)	174 (3)
O7W—H7B···O1^v	0.76 (4)	2.01 (4)	2.765 (3)	174 (3)
O8W—H8A···O5W^x	0.78 (4)	1.97 (4)	2.734 (4)	167 (4)
O8W—H8B···O7W^iii	0.76 (3)	1.99 (3)	2.749 (4)	174 (3)
O9W—H9W···O6W	0.78 (3)	2.03 (3)	2.803 (3)	174 (3)

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