[μ-2,10,15,23-Tetramethyl-3,6,9,12,13,16,19,22,25,26,27,28-dodecaazatricyclo[22.2.1.1^11,14]hexacosa-1(26),2,9,11(28),13,15,22,24(27)-octaene-12,25-diido-1κ⁵N¹³,N¹⁶,N¹⁹,N²²,N²⁵:2κ⁵N³,N⁶,N⁹,N¹²,N²⁶]bis[diaquamanganese(II)] dichloride hexa­hydrate

The title centrosymmetric dinuclear complex, [Mn₂(C₂₀H₃₀N₁₂)(H₂O)₄]Cl₂·6H₂O, consists of a dimanga­nese(II) macrocyclic complex in which the Mn^II centres are linked by two triazolate units of the macrocyclic framework. In the complex, the Mn^II cation is coordinated by five N atoms from the macrocycle and two O atoms from the coordinated water mol­ecules. The Mn^II centre is in an approximately pentagonal–bipyramidal environment. Adjacent ions and water mol­ecules are linked to form a one-dimensional chain via O—H...O and O—H...N hydrogen bonds.

Key indicators

• Single-crystal X-ray study
• T = 298 K
• Mean [sigma](C-C) = 0.004 Å
• R factor = 0.045
• wR factor = 0.176
• Data-to-parameter ratio = 19.4

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT702_ALERT_1_A Angle   Calc    36.85(5), Rep    96.78(9), Dev..    1198.60 Sigma
              O1   -MN1  -N2      3.666   1.555   1.555
PLAT702_ALERT_1_A Angle   Calc    52.51(5), Rep    82.67(8), Dev..     603.20 Sigma
              N1   -MN1  -N2      3.666   1.555   1.555

Alert level C
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C5     -   C6      ..       6.89 su
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Mn1    -   N1      ..       5.97 su

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

   3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   2 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
   0 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

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Computing details

Data collection: PROCESS-AUTO (Rigaku, 1998); cell refinement: PROCESS-AUTO; data reduction: CrystalStructure (Rigaku/MSC, 2004); program(s) used to solve structure: SIR97 (Altomare et al., 1999); program(s) used to refine structure: CRYSTALS (Watkin et al., 1996); molecular graphics: ORTEP-3 for Windows (Farrugia, 1997); software used to prepare material for publication: CrystalStructure.

(µ-2,10,15,23-tetramethyl-3,6,9,12,13,16,19,22,25,26,27,28- dodecaazatricyclo[22.2.1.1^11,14]hexacosa-1(26),2,9,11 (28),13,15,22,24 (27)- octaene-12,25-diido- 1κ⁵N¹³,N¹⁶,N¹⁹,N²²,N²⁵: 2κ⁵N³,N⁶,N⁹,N¹²,N²⁶) bis[diaquamanganese(II)] dichloride hexahydrate

Crystal data

[Mn2(C20H30N12)(H2O)4]Cl2·6H2O	F(000) = 836.00
Mr = 799.47	Dx = 1.505 Mg m^−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71075 Å
Hall symbol: -P 2ybc	Cell parameters from 14252 reflections
a = 8.710 (3) Å	θ = 3.1–27.6°
b = 14.720 (5) Å	µ = 0.93 mm^−1
c = 14.301 (5) Å	T = 298 K
β = 105.801 (14)°	Chunk, yellow
V = 1764.4 (10) Å^3	0.41 × 0.38 × 0.31 mm
Z = 2

Data collection

Rigaku R-AXIS RAPID diffractometer	3219 reflections with F^2 > 2σ(F^2)
Detector resolution: 10.00 pixels mm^-1	Rint = 0.025
ω scans	θmax = 27.5°
Absorption correction: multi-scan (ABSCOR; Higashi, 1995)	h = −11→11
Tmin = 0.683, Tmax = 0.749	k = −18→19
16973 measured reflections	l = −18→18
4039 independent reflections

Refinement

Refinement on F^2	H-atom parameters constrained
R[F^2 > 2σ(F^2)] = 0.045	w = 1/[0.0045Fo^2 + σ(Fo^2)]/(4Fo^2)
wR(F^2) = 0.176	(Δ/σ)max = 0.0003
S = 1.00	Δρmax = 0.61 e Å^−3
4039 reflections	Δρmin = −0.55 e Å^−3
208 parameters

Special details

Geometry. ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY

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

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Mn1	0.51341 (5)	0.35349 (3)	0.57734 (3)	0.03175 (13)
Cl1	0.24488 (9)	0.41951 (5)	0.97292 (6)	0.0472 (2)
O1	0.6588 (2)	0.40426 (19)	0.72022 (19)	0.0636 (7)
O2	0.3457 (2)	0.29096 (13)	0.44868 (13)	0.0448 (5)
O3	0.5216 (4)	0.4539 (2)	0.8640 (2)	0.0876 (11)
O4	0.9120 (2)	0.5197 (2)	0.85313 (19)	0.0630 (7)
O5	0.0981 (3)	0.3811 (2)	0.3258 (2)	0.0785 (9)
N1	0.3578 (2)	0.48281 (14)	0.55619 (17)	0.0364 (6)
N2	0.3554 (2)	0.56709 (13)	0.51694 (17)	0.0341 (5)
N3	0.1607 (2)	0.56140 (16)	0.59374 (16)	0.0350 (5)
N4	0.3116 (2)	0.33891 (14)	0.65809 (17)	0.0357 (6)
N5	0.5262 (2)	0.20344 (17)	0.65382 (17)	0.0415 (6)
N6	0.7239 (2)	0.26541 (14)	0.55015 (18)	0.0384 (6)
C1	0.2372 (2)	0.60972 (18)	0.54131 (19)	0.0320 (6)
C2	0.2417 (2)	0.48250 (17)	0.60064 (19)	0.0304 (6)
C3	0.2112 (3)	0.40134 (18)	0.65228 (19)	0.0327 (6)
C4	0.0705 (3)	0.4020 (2)	0.6929 (2)	0.0495 (9)
C5	0.2990 (4)	0.2520 (2)	0.7058 (2)	0.0506 (9)
C6	0.4574 (3)	0.2063 (2)	0.7373 (2)	0.0466 (8)
C7	0.6877 (4)	0.1694 (2)	0.6780 (2)	0.0511 (9)
C8	0.7477 (4)	0.1734 (2)	0.5897 (2)	0.0526 (9)
C9	0.7971 (2)	0.29488 (17)	0.4915 (2)	0.0342 (6)
C10	0.9134 (4)	0.2403 (2)	0.4545 (3)	0.0395 (11)
H13	0.4684	0.1671	0.6115	0.050*
H41	−0.0107	0.4409	0.6542	0.059*
H42	0.1023	0.4240	0.7586	0.059*
H43	0.0292	0.3414	0.6920	0.059*
H51	0.2602	0.2631	0.7623	0.061*
H52	0.2247	0.2129	0.6606	0.061*
H61	0.5274	0.2402	0.7902	0.056*
H62	0.4444	0.1450	0.7588	0.056*
H71	0.7551	0.2064	0.7291	0.061*
H72	0.6896	0.1070	0.7002	0.061*
H81	0.8604	0.1584	0.6071	0.063*
H82	0.6892	0.1305	0.5416	0.063*
H101	0.9751	0.2025	0.5058	0.047*
H102	0.8564	0.2029	0.4014	0.047*
H103	0.9832	0.2805	0.4327	0.047*
H111	0.5999	0.4242	0.7628	0.075*
H112	0.7189	0.4492	0.7138	0.075*
H211	0.2699	0.3239	0.4121	0.051*
H212	0.3119	0.2339	0.4501	0.051*
H311	0.4244	0.4369	0.8819	0.108*
H312	0.5834	0.4839	0.9129	0.107*
H411	0.8651	0.5387	0.8957	0.077*
H412	1.0071	0.4887	0.8867	0.077*
H511	0.0236	0.4012	0.3498	0.098*
H512	0.0956	0.4102	0.2708	0.098*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Mn1	0.0350 (2)	0.0272 (2)	0.0345 (2)	0.00255 (13)	0.01212 (19)	0.0014 (13)
Cl1	0.0453 (4)	0.0415 (4)	0.0533 (4)	−0.0001 (2)	0.0110 (3)	−0.0012 (11)
O1	0.0500 (13)	0.0756 (17)	0.0622 (15)	−0.0187 (12)	0.0102 (11)	−0.03 (2)
O2	0.0531 (12)	0.0400 (10)	0.0346 (10)	0.0035 (9)	0.0006 (8)	0.003 (3)
O3	0.086 (2)	0.120 (2)	0.0618 (17)	−0.0377 (19)	0.0294 (15)	−0.04 (3)
O4	0.0544 (14)	0.0867 (18)	0.0508 (14)	0.0018 (12)	0.0192 (11)	0.006 (6)
O5	0.0678 (17)	0.116 (2)	0.0618 (16)	−0.0585 (17)	0.0342 (13)	−0.03 (2)
N1	0.0420 (12)	0.0292 (10)	0.0421 (13)	−0.0012 (9)	0.0185 (10)	0.005 (4)
N2	0.0344 (11)	0.0260 (10)	0.0465 (13)	0.0105 (8)	0.0186 (9)	0.0015 (15)
N3	0.0328 (11)	0.0398 (11)	0.0340 (11)	−0.0041 (8)	0.0119 (8)	−0.003 (3)
N4	0.0416 (13)	0.0342 (11)	0.0345 (11)	−0.0021 (9)	0.0155 (9)	0.004 (4)
N5	0.0486 (13)	0.0362 (12)	0.0357 (12)	−0.0050 (10)	0.0047 (10)	0.007 (6)
N6	0.0381 (12)	0.0266 (10)	0.0500 (14)	0.0034 (9)	0.0112 (10)	0.003 (3)
C1	0.0306 (11)	0.0311 (12)	0.0352 (13)	0.0043 (10)	0.0107 (10)	−0.004 (3)
C2	0.0289 (11)	0.0307 (12)	0.0337 (12)	−0.0056 (9)	0.0122 (9)	−0.003 (3)
C3	0.0329 (12)	0.0371 (13)	0.0306 (12)	−0.0004 (10)	0.0130 (10)	−0.005 (5)
C4	0.0419 (15)	0.0566 (19)	0.059 (2)	0.0031 (13)	0.0300 (15)	0.0010 (10)
C5	0.0619 (19)	0.0481 (17)	0.0444 (17)	−0.0074 (15)	0.0187 (14)	0.014 (14)
C6	0.0548 (18)	0.0421 (15)	0.0443 (16)	0.0048 (13)	0.0159 (14)	0.013 (12)
C7	0.0572 (19)	0.0406 (15)	0.0506 (18)	0.0225 (14)	0.0065 (14)	0.013 (12)
C8	0.060 (2)	0.0349 (15)	0.062 (2)	0.0053 (14)	0.0150 (16)	0.010 (10)
C9	0.0282 (11)	0.0299 (12)	0.0432 (14)	0.0070 (10)	0.0078 (10)	−0.004 (3)
C10	0.041 (2)	0.030 (2)	0.046 (2)	0.0108 (18)	0.0098 (19)	0.005 (5)

Geometric parameters (Å, º)

Mn1—O1	2.220 (2)	O1—H112	0.865
Mn1—O2	2.2145 (18)	O2—H211	0.870
Mn1—N1	2.309 (2)	O2—H212	0.892
Mn1—N2^i	2.309 (2)	O3—H311	0.982
Mn1—N4	2.361 (2)	O3—H312	0.877
Mn1—N5	2.454 (2)	O4—H411	0.867
Mn1—N6	2.363 (2)	O4—H412	0.953
N1—N2	1.359 (3)	O5—H511	0.864
N1—C2	1.333 (3)	O5—H512	0.891
N2—C1	1.330 (3)	N5—H13	0.860
N3—C1	1.336 (3)	C4—H41	0.960
N3—C2	1.348 (3)	C4—H42	0.960
N4—C3	1.256 (3)	C4—H43	0.960
N4—C5	1.468 (4)	C5—H51	0.970
N5—C6	1.475 (4)	C5—H52	0.970
N5—C7	1.444 (4)	C6—H61	0.970
N6—C8	1.461 (3)	C6—H62	0.970
N6—C9	1.260 (4)	C7—H71	0.970
C1—C9^i	1.485 (3)	C7—H72	0.970
C2—C3	1.466 (3)	C8—H81	0.970
C3—C4	1.493 (4)	C8—H82	0.970
C5—C6	1.489 (4)	C10—H101	0.960
C7—C8	1.494 (5)	C10—H102	0.960
C9—C10	1.498 (5)	C10—H103	0.960
O1—H111	0.943
Cl1···O2^ii	3.264 (2)	H62···O4^ix	3.591
Cl1···O3	3.247 (3)	H62···O5^ii	3.427
Cl1···O3^iii	3.235 (3)	H62···N2^ix	3.406
Cl1···O4^iv	3.288 (2)	H62···C1^ix	3.437
Cl1···O4^iii	3.272 (3)	H62···H111^ix	3.278
Cl1···N5^ii	3.539 (2)	H62···H112^ix	3.285
O1···O3	2.743 (4)	H62···H211^ii	3.024
O1···O4	3.013 (3)	H62···H312^ix	3.375
O2···Cl1^v	3.264 (2)	H62···H411^ix	3.370
O2···O5	2.727 (3)	H62···H512^ii	3.195
O2···C5^v	3.444 (4)	H71···O5^xiv	3.202
O2···C6^v	3.419 (4)	H71···N3^ix	3.240
O3···Cl1	3.247 (3)	H71···C1^ix	3.562
O3···Cl1^iii	3.235 (3)	H71···C10^ii	3.239
O3···O1	2.743 (4)	H71···H43^vi	3.259
O3···O4	3.579 (4)	H71···H102^ii	2.729
O3···N4	3.457 (3)	H71···H103^ii	3.052
O3···C3	3.552 (3)	H71···H511^xiv	2.959
O4···Cl1^vi	3.288 (2)	H71···H512^xiv	3.337
O4···Cl1^iii	3.272 (3)	H72···O3^ix	2.895
O4···O1	3.013 (3)	H72···O5^xiv	3.527
O4···O3	3.579 (4)	H72···N3^ix	2.957
O4···O5^i	2.927 (4)	H72···C1^ix	3.577
O4···C4^vi	3.447 (4)	H72···C2^ix	3.302
O5···O2	2.727 (3)	H72···H42^ix	3.211
O5···O4^i	2.927 (4)	H72···H311^ix	2.828
O5···N3^vii	2.921 (4)	H72···H312^ix	3.075
O5···C4^vii	3.494 (4)	H72···H511^xiv	3.109
O5···C5^v	3.390 (5)	H72···H512^xiv	3.413
O5···C10^iv	3.447 (5)	H81···O4^xv	2.795
N3···O5^vii	2.921 (4)	H81···O5^xiv	3.300
N3···C7^viii	3.546 (3)	H81···H43^vi	3.150
N4···O3	3.457 (3)	H81···H52^vi	3.158
N5···Cl1^v	3.539 (2)	H81···H411^xv	2.980
C3···O3	3.552 (3)	H81···H412^xv	2.744
C4···O4^iv	3.447 (4)	H81···H511^xiv	3.486
C4···O5^vii	3.494 (4)	H81···H512^xiv	2.843
C4···C9^iv	3.566 (3)	H82···Cl1^ix	3.176
C5···O2^ii	3.444 (4)	H82···O3^v	2.848
C5···O5^ii	3.390 (5)	H82···H311^ix	3.300
C6···O2^ii	3.419 (4)	H82···H311^v	2.941
C7···N3^ix	3.546 (3)	H82···H312^ix	3.400
C9···C4^vi	3.566 (3)	H82···H312^v	2.479
C10···O5^vi	3.447 (5)	H82···H412^xv	3.306
Cl1···H13^ii	2.691	H101···Cl1^xvi	3.093
Cl1···H42	2.978	H101···O4^xv	3.347
Cl1···H52^ii	3.361	H101···C5^vi	3.505
Cl1···H82^viii	3.176	H101···H43^vi	3.289
Cl1···H101^x	3.093	H101···H52^vi	2.652
Cl1···H212^ii	2.377	H101···H212^vi	3.275
Cl1···H311	2.305	H101···H411^xv	2.944
Cl1···H312	3.421	H101···H412^xv	3.488
Cl1···H312^iii	2.366	H101···H412^v	3.339
Cl1···H411^iii	2.409	H102···O1^v	3.120
Cl1···H412^iv	2.336	H102···O4^v	3.410
O1···H41^vi	3.310	H102···H61^v	2.994
O1···H43^vi	3.484	H102···H71^v	2.729
O1···H102^ii	3.120	H102···H111^v	3.164
O1···H311	3.510	H102···H112^v	3.449
O1···H312	3.223	H102···H411^v	3.558
O1···H411	3.315	H102···H412^v	3.141
O1···H412	3.533	H102···H511^vi	3.430
O1···H512^i	3.451	H103···O2^vi	3.106
O2···H51^v	2.686	H103···O5^vi	2.522
O2···H61^v	3.132	H103···H52^vi	3.508
O2···H62^v	3.205	H103···H71^v	3.052
O2···H103^iv	3.106	H103···H211^vi	2.670
O2···H511	3.216	H103···H212^vi	2.888
O2···H512	3.358	H103···H511^vi	2.216
O3···H13^viii	3.157	H103···H512^vi	3.346
O3···H42	3.578	H111···O3	1.814
O3···H61	3.324	H111···O4	3.020
O3···H62^viii	3.371	H111···H62^viii	3.278
O3···H72^viii	2.895	H111···H102^ii	3.164
O3···H82^ii	2.848	H111···H311	2.588
O3···H111	1.814	H111···H312	2.361
O3···H112	3.096	H111···H411	3.065
O3···H411	3.158	H112···O3	3.096
O4···H41^vi	3.306	H112···O4	2.460
O4···H42^vi	2.790	H112···O5^i	3.097
O4···H52^viii	3.069	H112···C4^vi	3.232
O4···H62^viii	3.591	H112···H41^vi	2.716
O4···H81^xi	2.795	H112···H42^vi	3.246
O4···H101^xi	3.347	H112···H43^vi	3.221
O4···H102^ii	3.410	H112···H62^viii	3.285
O4···H111	3.020	H112···H102^ii	3.449
O4···H112	2.460	H112···H312	3.406
O4···H312	3.246	H112···H411	2.885
O4···H412^xii	3.595	H112···H412	3.062
O4···H511^i	3.314	H112···H511^i	3.438
O4···H512^i	2.037	H112···H512^i	2.598
O5···H41^vii	2.764	H211···O5	1.862
O5···H42^vii	3.404	H211···C5^v	3.229
O5···H51^v	2.833	H211···C6^v	3.368
O5···H52^v	3.183	H211···C10^iv	3.542
O5···H62^v	3.427	H211···H51^v	2.478
O5···H71^xiii	3.202	H211···H52^v	3.552
O5···H72^xiii	3.527	H211···H61^v	3.331
O5···H81^xiii	3.300	H211···H62^v	3.024
O5···H103^iv	2.522	H211···H103^iv	2.670
O5···H112^i	3.097	H211···H511	2.377
O5···H211	1.862	H211···H512	2.516
O5···H212	3.086	H212···Cl1^v	2.377
O5···H411^i	3.477	H212···O5	3.086
O5···H412^i	3.498	H212···C5^v	3.471
N2···H41^vii	3.319	H212···C10^iv	3.490
N2···H62^viii	3.406	H212···H51^v	2.601
N3···H41^vii	3.429	H212···H61^v	3.353
N3···H71^viii	3.240	H212···H101^iv	3.275
N3···H72^viii	2.957	H212···H103^iv	2.888
N3···H511^vii	2.059	H212···H311^v	2.959
N3···H512^vii	3.357	H212···H511	3.530
N4···H311	3.403	H311···Cl1	2.305
N5···H312^ix	3.431	H311···O1	3.510
N6···H41^vi	3.516	H311···N4	3.403
N6···H43^vi	3.082	H311···C3	3.345
C1···H41^vii	3.044	H311···C4	3.541
C1···H43^vii	3.581	H311···C7^viii	3.598
C1···H61^viii	3.318	H311···H13^viii	3.510
C1···H62^viii	3.437	H311···H13^ii	3.547
C1···H71^viii	3.562	H311···H42	2.885
C1···H72^viii	3.577	H311···H51	3.191
C1···H511^vii	3.088	H311···H61	3.399
C2···H72^viii	3.302	H311···H72^viii	2.828
C2···H511^vii	3.109	H311···H82^viii	3.300
C3···H311	3.345	H311···H82^ii	2.941
C3···H511^vii	3.550	H311···H111	2.588
C4···H112^iv	3.232	H311···H212^ii	2.959
C4···H311	3.541	H311···H312^iii	3.175
C4···H412^iv	3.233	H312···Cl1	3.421
C4···H511^vii	3.028	H312···Cl1^iii	2.366
C4···H512^vii	3.228	H312···O1	3.223
C5···H101^iv	3.505	H312···O4	3.246
C5···H211^ii	3.229	H312···N5^viii	3.431
C5···H212^ii	3.471	H312···C8^ii	3.439
C5···H411^ix	3.590	H312···H13^viii	2.742
C5···H512^ii	3.256	H312···H62^viii	3.375
C6···H211^ii	3.368	H312···H72^viii	3.075
C7···H311^ix	3.598	H312···H82^viii	3.400
C7···H511^xiv	3.429	H312···H82^ii	2.479
C8···H43^vi	3.509	H312···H111	2.361
C8···H312^v	3.439	H312···H112	3.406
C8···H412^xv	3.417	H312···H311^iii	3.175
C9···H41^vi	3.274	H312···H312^iii	3.242
C9···H43^vi	3.103	H312···H411	2.657
C9···H61^v	3.223	H411···Cl1^iii	2.409
C9···H511^vi	3.553	H411···O1	3.315
C10···H43^vi	3.593	H411···O3	3.158
C10···H52^vi	3.443	H411···O5^i	3.477
C10···H61^v	3.551	H411···C5^viii	3.590
C10···H71^v	3.239	H411···H13^viii	3.444
C10···H211^vi	3.542	H411···H52^viii	2.738
C10···H212^vi	3.490	H411···H62^viii	3.370
C10···H511^vi	3.091	H411···H81^xi	2.980
H13···Cl1^v	2.691	H411···H101^xi	2.944
H13···O3^ix	3.157	H411···H102^ii	3.558
H13···H311^ix	3.510	H411···H111	3.065
H13···H311^v	3.547	H411···H112	2.885
H13···H312^ix	2.742	H411···H312	2.657
H13···H411^ix	3.444	H411···H411^xii	3.450
H41···O1^iv	3.310	H411···H412^xii	3.033
H41···O4^iv	3.306	H411···H512^i	2.608
H41···O5^vii	2.764	H412···Cl1^vi	2.336
H41···N2^vii	3.319	H412···O1	3.533
H41···N3^vii	3.429	H412···O4^xii	3.595
H41···N6^iv	3.516	H412···O5^i	3.498
H41···C1^vii	3.044	H412···C4^vi	3.233
H41···C9^iv	3.274	H412···C8^xi	3.417
H41···H112^iv	2.716	H412···H41^vi	3.360
H41···H412^iv	3.360	H412···H42^vi	2.405
H41···H511^vii	2.327	H412···H43^vi	3.575
H41···H512^vii	2.633	H412···H81^xi	2.744
H42···Cl1	2.978	H412···H82^xi	3.306
H42···O3	3.578	H412···H101^xi	3.488
H42···O4^iv	2.790	H412···H101^ii	3.339
H42···O5^vii	3.404	H412···H102^ii	3.141
H42···H72^viii	3.211	H412···H112	3.062
H42···H112^iv	3.246	H412···H411^xii	3.033
H42···H311	2.885	H412···H412^xii	3.293
H42···H412^iv	2.405	H412···H512^i	2.645
H42···H511^vii	3.050	H511···O2	3.216
H42···H512^vii	2.952	H511···O4^i	3.314
H43···O1^iv	3.484	H511···N3^vii	2.059
H43···N6^iv	3.082	H511···C1^vii	3.088
H43···C1^vii	3.581	H511···C2^vii	3.109
H43···C8^iv	3.509	H511···C3^vii	3.550
H43···C9^iv	3.103	H511···C4^vii	3.028
H43···C10^iv	3.593	H511···C7^xiii	3.429
H43···H71^iv	3.259	H511···C9^iv	3.553
H43···H81^iv	3.150	H511···C10^iv	3.091
H43···H101^iv	3.289	H511···H41^vii	2.327
H43···H112^iv	3.221	H511···H42^vii	3.050
H43···H412^iv	3.575	H511···H71^xiii	2.959
H51···O2^ii	2.686	H511···H72^xiii	3.109
H51···O5^ii	2.833	H511···H81^xiii	3.486
H51···H211^ii	2.478	H511···H102^iv	3.430
H51···H212^ii	2.601	H511···H103^iv	2.216
H51···H311	3.191	H511···H112^i	3.438
H51···H512^ii	2.944	H511···H211	2.377
H52···Cl1^v	3.361	H511···H212	3.530
H52···O4^ix	3.069	H512···O1^i	3.451
H52···O5^ii	3.183	H512···O2	3.358
H52···C10^iv	3.443	H512···O4^i	2.037
H52···H81^iv	3.158	H512···N3^vii	3.357
H52···H101^iv	2.652	H512···C4^vii	3.228
H52···H103^iv	3.508	H512···C5^v	3.256
H52···H211^ii	3.552	H512···H41^vii	2.633
H52···H411^ix	2.738	H512···H42^vii	2.952
H52···H512^ii	2.827	H512···H51^v	2.944
H61···O2^ii	3.132	H512···H52^v	2.827
H61···O3	3.324	H512···H62^v	3.195
H61···C1^ix	3.318	H512···H71^xiii	3.337
H61···C9^ii	3.223	H512···H72^xiii	3.413
H61···C10^ii	3.551	H512···H81^xiii	2.843
H61···H102^ii	2.994	H512···H103^iv	3.346
H61···H211^ii	3.331	H512···H112^i	2.598
H61···H212^ii	3.353	H512···H211	2.516
H61···H311	3.399	H512···H411^i	2.608
H62···O2^ii	3.205	H512···H412^i	2.645
H62···O3^ix	3.371
O1—Mn1—O2	170.64 (9)	N6—C8—C7	108.6 (2)
O1—Mn1—N1	90.60 (8)	N6—C9—C1^i	116.2 (2)
O1^i—Mn1—N2	96.78 (9)	N6—C9—C10	124.3 (2)
O1—Mn1—N4	83.94 (9)	C1^i—C9—C10	119.5 (2)
O1—Mn1—N5	86.98 (8)	Mn1—O1—H111	115.1
O1—Mn1—N6	93.58 (9)	Mn1—O1—H112	111.7
O2—Mn1—N1	90.16 (7)	H111—O1—H112	106.4
O2—Mn1—N2^i	92.57 (8)	Mn1—O2—H211	119.2
O2—Mn1—N4	87.59 (8)	Mn1—O2—H212	121.3
O2—Mn1—N5	86.32 (7)	H211—O2—H212	109.8
O2—Mn1—N6	90.08 (8)	H311—O3—H312	107.8
N1^i—Mn1—N2	82.67 (8)	H411—O4—H412	108.2
N1—Mn1—N4	69.52 (8)	H511—O5—H512	110.3
N1—Mn1—N5	138.98 (9)	Mn1—N5—H13	107.4
N1—Mn1—N6	152.28 (9)	C6—N5—H13	107.4
N2^i—Mn1—N4	152.20 (7)	C7—N5—H13	107.4
N2^i—Mn1—N5	138.28 (8)	C3—C4—H41	109.5
N2^i—Mn1—N6	69.63 (8)	C3—C4—H42	109.5
N4—Mn1—N5	69.50 (8)	C3—C4—H43	109.5
N4—Mn1—N6	138.17 (8)	H41—C4—H42	109.5
N5—Mn1—N6	68.67 (8)	H41—C4—H43	109.5
Mn1—N1—N2	138.5 (2)	H42—C4—H43	109.5
Mn1—N1—C2	115.43 (17)	N4—C5—H51	109.2
N2—N1—C2	105.8 (2)	N4—C5—H52	109.2
Mn1^i—N2—N1	138.49 (19)	C6—C5—H51	109.2
Mn1^i—N2—C1	117.10 (17)	C6—C5—H52	109.2
N1—N2—C1	104.4 (2)	H51—C5—H52	109.5
C1—N3—C2	99.7 (2)	N5—C6—H61	109.7
Mn1—N4—C3	119.9 (2)	N5—C6—H62	109.7
Mn1—N4—C5	117.8 (2)	C5—C6—H61	109.7
C3—N4—C5	122.0 (2)	C5—C6—H62	109.7
Mn1—N5—C6	110.82 (17)	H61—C6—H62	109.5
Mn1—N5—C7	110.0 (2)	N5—C7—H71	109.6
C6—N5—C7	113.6 (2)	N5—C7—H72	109.6
Mn1—N6—C8	118.7 (2)	C8—C7—H71	109.6
Mn1—N6—C9	118.43 (17)	C8—C7—H72	109.6
C8—N6—C9	122.2 (2)	H71—C7—H72	109.5
N2—C1—N3	115.8 (2)	N6—C8—H81	109.7
N2—C1—C9^i	117.8 (2)	N6—C8—H82	109.7
N3—C1—C9^i	126.4 (2)	C7—C8—H81	109.7
N1—C2—N3	114.3 (2)	C7—C8—H82	109.7
N1—C2—C3	120.5 (2)	H81—C8—H82	109.5
N3—C2—C3	125.2 (2)	C9—C10—H101	109.5
N4—C3—C2	114.3 (2)	C9—C10—H102	109.5
N4—C3—C4	127.6 (2)	C9—C10—H103	109.5
C2—C3—C4	118.1 (2)	H101—C10—H102	109.5
N4—C5—C6	110.7 (2)	H101—C10—H103	109.5
N5—C6—C5	108.4 (2)	H102—C10—H103	109.5
N5—C7—C8	109.0 (2)
O1—Mn1—N1—N2	90.5 (2)	N5—Mn1—N4—C5	−1.64 (17)
O1—Mn1—N1—C2	−82.00 (18)	N4—Mn1—N6—C8	1.2 (2)
O1—Mn1—N2^i—N1^i	−83.5 (2)	N4—Mn1—N6—C9	171.77 (16)
O1—Mn1—N2^i—C1^i	93.77 (18)	N6—Mn1—N4—C3	−176.10 (17)
O1—Mn1—N4—C3	95.3 (2)	N6—Mn1—N4—C5	−2.1 (2)
O1—Mn1—N4—C5	−90.68 (19)	N5—Mn1—N6—C8	0.75 (18)
O1—Mn1—N5—C6	59.04 (18)	N5—Mn1—N6—C9	171.3 (2)
O1—Mn1—N5—C7	−67.4 (2)	N6—Mn1—N5—C6	154.08 (18)
O1—Mn1—N6—C8	86.1 (2)	N6—Mn1—N5—C7	27.59 (18)
O1—Mn1—N6—C9	−103.3 (2)	Mn1—N1—N2—Mn1^i	9.4 (3)
O2—Mn1—N1—N2	−98.8 (2)	Mn1—N1—N2—C1	−173.15 (19)
O2—Mn1—N1—C2	88.66 (17)	Mn1—N1—C2—N3	174.93 (15)
O2—Mn1—N2^i—N1^i	96.1 (2)	Mn1—N1—C2—C3	−4.5 (2)
O2—Mn1—N2^i—C1^i	−86.67 (17)	N2—N1—C2—N3	0.1 (2)
O2—Mn1—N4—C3	−88.69 (19)	N2—N1—C2—C3	−179.4 (2)
O2—Mn1—N4—C5	85.34 (18)	C2—N1—N2—Mn1^i	−177.64 (18)
O2—Mn1—N5—C6	−114.40 (18)	C2—N1—N2—C1	−0.2 (2)
O2—Mn1—N5—C7	119.1 (2)	Mn1^i—N2—C1—N3	178.35 (15)
O2—Mn1—N6—C8	−85.3 (2)	Mn1^i—N2—C1—C9^i	−1.8 (2)
O2—Mn1—N6—C9	85.30 (19)	N1—N2—C1—N3	0.2 (2)
N1—Mn1—N2^i—N1^i	6.3 (2)	N1—N2—C1—C9^i	−179.9 (2)
N1—Mn1—N2^i—C1^i	−176.50 (18)	C1—N3—C2—N1	0.05 (19)
N2^i—Mn1—N1—N2	−6.3 (2)	C1—N3—C2—C3	179.5 (2)
N2^i—Mn1—N1—C2	−178.76 (18)	C2—N3—C1—N2	−0.2 (2)
N1—Mn1—N4—C3	2.38 (18)	C2—N3—C1—C9^i	179.94 (19)
N1—Mn1—N4—C5	176.4 (2)	Mn1—N4—C3—C2	−5.2 (2)
N4—Mn1—N1—N2	173.8 (2)	Mn1—N4—C3—C4	176.0 (2)
N4—Mn1—N1—C2	1.30 (16)	Mn1—N4—C5—C6	28.4 (3)
N1—Mn1—N5—C6	−28.4 (2)	C3—N4—C5—C6	−157.7 (2)
N1—Mn1—N5—C7	−154.88 (18)	C5—N4—C3—C2	−179.0 (2)
N5—Mn1—N1—N2	176.6 (2)	C5—N4—C3—C4	2.2 (4)
N5—Mn1—N1—C2	4.1 (2)	Mn1—N5—C6—C5	49.2 (2)
N1—Mn1—N6—C8	−175.75 (18)	Mn1—N5—C7—C8	−52.5 (2)
N1—Mn1—N6—C9	−5.2 (2)	C6—N5—C7—C8	−177.4 (2)
N6—Mn1—N1—N2	−8.4 (3)	C7—N5—C6—C5	173.7 (2)
N6—Mn1—N1—C2	179.13 (16)	Mn1—N6—C8—C7	−27.7 (3)
N2^i—Mn1—N4—C3	2.2 (2)	Mn1—N6—C9—C10	−169.4 (2)
N2^i—Mn1—N4—C5	176.27 (17)	Mn1—N6—C9—C1^i	10.8 (2)
N4—Mn1—N2^i—N1^i	6.4 (3)	C8—N6—C9—C10	0.8 (4)
N4—Mn1—N2^i—C1^i	−176.38 (16)	C8—N6—C9—C1^i	−179.0 (2)
N2^i—Mn1—N5—C6	155.86 (16)	C9—N6—C8—C7	162.1 (2)
N2^i—Mn1—N5—C7	29.4 (2)	N2—C1—C9^i—N6^i	8.5 (3)
N5—Mn1—N2^i—N1^i	−176.6 (2)	N2—C1—C9^i—C10^i	−171.7 (2)
N5—Mn1—N2^i—C1^i	0.7 (2)	N3—C1—C9^i—N6^i	−171.7 (2)
N2^i—Mn1—N6—C8	−178.0 (2)	N3—C1—C9^i—C10^i	8.2 (3)
N2^i—Mn1—N6—C9	−7.41 (18)	N1—C2—C3—N4	6.6 (3)
N6—Mn1—N2^i—N1^i	−174.8 (2)	N1—C2—C3—C4	−174.5 (2)
N6—Mn1—N2^i—C1^i	2.45 (16)	N3—C2—C3—N4	−172.8 (2)
N4—Mn1—N5—C6	−25.61 (16)	N3—C2—C3—C4	6.1 (3)
N4—Mn1—N5—C7	−152.1 (2)	N4—C5—C6—N5	−50.8 (3)
N5—Mn1—N4—C3	−175.7 (2)	N5—C7—C8—N6	52.5 (3)

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

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O1—H111···O3	0.94	1.81	2.743 (4)	168
O1—H112···O4	0.87	2.46	3.013 (3)	123
O2—H211···O5	0.87	1.86	2.727 (3)	173
O5—H511···N3^vii	0.86	2.06	2.921 (4)	176
O5—H512···O4^i	0.89	2.04	2.927 (4)	178

Symmetry codes: (i) −x+1, −y+1, −z+1; (vii) −x, −y+1, −z+1.