Bis(di-methyl-formamide)-penta-kis-(μ-N,2-dioxido-benzene-1-carb-ox-imidato)tetra-kis-(1-methyl-imidazole)di-μ-propionato-penta-manganese(III)manganese(II)-di-methyl-formamide-methanol (1/0.24/1.36).

The title compound [Mn6(C7H4NO3)5(C3H5O2)2(C4H6N2)4.17(C3H7NO)1.83]·0.24C3H7NO·1.36CH3OH or Mn(II)(C3H5O2)2[15-MCMn(III)N(shi)-5](Me-Im)4.17(DMF)1.83·0.24DMF·1.36MeOH (where MC is metallacrown, shi(3-) is salicyl-hydroximate, Me-Im is 1-methyl-imidazole, DMF is N,N-di-methyl-formamide, and MeOH is methanol), contains an Mn(II) ion in the central cavity and five Mn(III) ions in the MC ring. The central Mn(II) ion is seven coordinate and has a geometry best described as distorted face-capped trigonal prismatic with Φ angles of 6.13, 10.36, and 11.73° and an estimated average s/h ratio of 1.03±0.11. Four of the ring Mn(III) ions are six coordinate with distorted octa-hedral geometries. Two of the Mn(III) ions have Λ absolute stereoconfiguration, while the other two Mn(III) ions have a planar configuration. The fifth Mn(III) ion is five coordinate and has a distorted square pyramidal geometry with τ = 0.20. Three of the Mn(III) ions bind one 1-methyl-imidazole ligand. Two of the ring Mn(III) ions have a 1-methyl-imidazole and a DMF disordered over a coordination site. For one of the ring Mn(III) ions, the occupancy ratio of the ligands refines to 0.51 (1):0.49 (1) in favor of the DMF. For the other ring Mn(III) ion, the occupancy ratio of the ligands refines to 0.68 (1):0.32 (1) in favor of the 1-methyl-imidazole. Two propionate anions serve to bridge the central Mn(II) ion between two different Mn(III) ions. The methyl groups of the bridging propionate anions are disordered over two positions. The methyl group disorder also induces disorder in the H atoms of the adjacent methyl-ene C atom to the same degree. For one of the propionate anions, the occupancy ratio refines to 0.752 (8):0.248 (8) and for the second, the occupancy ratio refines to 0.604 (6):0.396 (6). In addition, the disorder of the methyl group of the latter propionate anion is correlated with a partially occupied [0.604 (6)] methanol mol-ecule. Furthermore, a methanol mol-ecule and a DMF mol-ecule are positionally disordered in the lattice. The occupancy refines to 0.757 (7):0.243 (7) in favor of the methanol mol-ecule. Correlated to the occupancy of the methanol and DMF mol-ecules is a disordered benzene ring of one salicyl-hydroximate ligand. The benzene ring is disordered over two positions with an occupancy ratio of 0.757 (7):0.243 (7). Lastly, the two lattice methanol mol-ecules are hydrogen bonded to the 15-MC-5 mol-ecule. For the partially occupied methanol mol-ecule associated with the disordered propionate anion, the hydroxyl group of the methanol is hydrogen bonded to a carboxyl-ate O atom of the propionate anion. For the partially occupied methanol mol-ecule associated with the partially occupied lattice DMF mol-ecule, the hydroxyl group of the methanol is hydrogen bonded to the phenolate O atom of a salicyl-hydroximate ligand and to the carbonyl O atom of a coordinated DMF mol-ecule.

Related literature

For related Mn(II)[15-MCMn(III)N(shi)-5)] structures and synthetic procedures, see: Kessissoglou et al. (1994 ▶); Dendrinou-Samara et al. (2001 ▶, 2002 ▶, 2005 ▶); Emerich et al. (2010 ▶); Tigyer et al. (2011 ▶, 2012 ▶, 2013 ▶). For explanations of how to calculate the s/h ratio, bond-valence-sum values and the τ parameter, see: Stiefel & Brown (1972 ▶), Liu & Thorp (1993 ▶) and Addison et al. (1984 ▶), respectively.

Experimental

Crystal data

[Mn6(C7H4NO3)5(C3H5O2)2(C4H6N2)4.17(C3H7NO)1.83]·0.24C3H7NO·1.36CH4O

M = 1763.91

Triclinic,

a = 12.6138 (2) Å

b = 14.8745 (3) Å

c = 20.7862 (15) Å

α = 97.909 (7)°

β = 105.209 (7)°

γ = 99.034 (7)°

V = 3650.7 (3) Å3

Z = 2

Cu Kα radiation

μ = 8.93 mm−1

T = 85 K

0.07 × 0.02 × 0.02 mm

Data collection

Rigaku Saturn 944+ CCD diffractometer

Absorption correction: multi-scan (REQAB; Jacobson, 1998 ▶) T min = 0.179, T max = 0.233

106589 measured reflections

13145 independent reflections

10454 reflections with I > 2σ(I)

R int = 0.106

Refinement

R[F 2 > 2σ(F 2)] = 0.059

wR(F 2) = 0.164

S = 1.09

13145 reflections

1153 parameters

225 restraints

H-atom parameters constrained

Δρmax = 1.04 e Å−3

Δρmin = −0.58 e Å−3

Data collection: CrystalClear-SM Expert (Rigaku, 2011 ▶); cell refinement: CrystalClear-SM Expert; data reduction: CrystalClear-SM Expert; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 ▶); program(s) used to refine structure: SHELXL2013 (Sheldrick, 2008 ▶) and SHELXLE (Hübschle et al., 2011 ▶); molecular graphics: Mercury (Macrae et al., 2006 ▶); software used to prepare material for publication: publCIF (Westrip, 2010 ▶).

Crystal structure: contains datablock(s) I, New_Global_Publ_Block. DOI: 10.1107/S1600536813021314/jj2172sup1.cif

Structure factors: contains datablock(s) I. DOI: 10.1107/S1600536813021314/jj2172Isup2.hkl

Additional supplementary materials: crystallographic information; 3D view; checkCIF report

[Mn6(C7H4NO3)5(C3H5O2)2(C4H6N2)4.17(C3H7NO)1.83]·0.24C3H7NO·1.36CH4O	Z = 2
Mr = 1763.91	F(000) = 1807.8
Triclinic, P1	Dx = 1.604 Mg m−3
Hall symbol: -P 1	Cu Kα radiation, λ = 1.54178 Å
a = 12.6138 (2) Å	Cell parameters from 45007 reflections
b = 14.8745 (3) Å	θ = 2.2–68.3°
c = 20.7862 (15) Å	µ = 8.93 mm−1
α = 97.909 (7)°	T = 85 K
β = 105.209 (7)°	Needle, brown
γ = 99.034 (7)°	0.07 × 0.02 × 0.02 mm
V = 3650.7 (3) Å3

Rigaku Saturn 944+ CCD diffractometer	10454 reflections with I > 2σ(I)
Radiation source: micro-focus rotating anode	Rint = 0.106
ω scans	θmax = 68.3°, θmin = 2.2°
Absorption correction: multi-scan (REQAB; Jacobson, 1998)	h = −15→15
Tmin = 0.179, Tmax = 0.233	k = −17→17
106589 measured reflections	l = −25→25
13145 independent reflections

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)] = 0.059	H-atom parameters constrained
wR(F2) = 0.164	w = 1/[σ2(Fo2) + (0.1023P)2] where P = (Fo2 + 2Fc2)/3
S = 1.09	(Δ/σ)max = 0.003
13145 reflections	Δρmax = 1.04 e Å−3
1153 parameters	Δρmin = −0.58 e Å−3
225 restraints	Extinction correction: SHELXL, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
Primary atom site location: structure-invariant direct methods	Extinction coefficient: 0.00166 (14)

Experimental. FT–IR bands (KBr pellet, cm-1): 1654, 1598, 1571, 1541, 1499, 1467, 1436, 1420, 1388, 1321, 1259, 1244, 1146, 1101, 1032, 1024, 953, 926, 866, 836, 754, 679, 670, 648, 618, 596, 576, 538, 467

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.

	x	y	z	Uiso*/Ueq	Occ. (<1)
Mn1	0.07000 (5)	0.73648 (4)	0.24929 (3)	0.02589 (16)
Mn2	0.11769 (5)	0.79206 (4)	0.41954 (3)	0.02689 (16)
Mn3	0.13864 (5)	0.52190 (4)	0.28707 (3)	0.02769 (17)
Mn4	0.27830 (5)	0.71726 (4)	0.15708 (3)	0.03072 (17)
Mn5	0.06535 (5)	0.94096 (4)	0.18825 (3)	0.03079 (17)
Mn6	−0.20256 (5)	0.73342 (4)	0.23549 (3)	0.03058 (17)
O1	0.2247 (2)	0.80548 (18)	0.50183 (15)	0.0350 (6)
O2	0.2761 (2)	0.57455 (17)	0.37874 (14)	0.0298 (6)
O3	0.1073 (2)	0.63805 (17)	0.31920 (13)	0.0272 (6)
O4	0.1788 (2)	0.41077 (18)	0.26075 (15)	0.0359 (7)
O5	0.3234 (2)	0.59673 (18)	0.15415 (15)	0.0343 (6)
O6	0.1851 (2)	0.66244 (16)	0.20613 (14)	0.0296 (6)
O7	0.3659 (2)	0.77049 (18)	0.10658 (15)	0.0358 (7)
O8	0.2015 (2)	0.97961 (17)	0.16313 (15)	0.0341 (6)
O9	0.1062 (2)	0.82092 (18)	0.17407 (15)	0.0328 (6)
O10	0.0368 (3)	1.0586 (2)	0.20814 (18)	0.0486 (8)
O11	−0.2213 (2)	0.8757 (2)	0.24916 (15)	0.0374 (7)
O12	−0.0858 (2)	0.79252 (17)	0.20389 (14)	0.0301 (6)
O13	−0.3130 (2)	0.6622 (2)	0.26136 (15)	0.0398 (7)
O14	−0.0355 (2)	0.73088 (17)	0.43793 (14)	0.0294 (6)
O15	0.0091 (2)	0.78722 (17)	0.33613 (14)	0.0288 (6)
O16	0.2080 (2)	0.83738 (19)	0.32964 (16)	0.0383 (7)
O17	0.1796 (3)	0.9699 (2)	0.29502 (17)	0.0479 (8)
O18	−0.0884 (2)	0.62742 (17)	0.20646 (15)	0.0334 (6)
O19	−0.0280 (2)	0.49444 (18)	0.21104 (15)	0.0343 (6)
N1	0.1634 (3)	0.6774 (2)	0.38746 (17)	0.0286 (7)
N2	0.2095 (3)	0.5772 (2)	0.22215 (18)	0.0299 (7)
N3	0.2138 (3)	0.8296 (2)	0.16412 (18)	0.0321 (7)
N4	−0.0672 (3)	0.8893 (2)	0.21208 (17)	0.0309 (7)
N5	−0.1029 (2)	0.7460 (2)	0.32834 (17)	0.0293 (7)
N6	0.1097 (3)	0.9275 (2)	0.44749 (17)	0.0308 (7)
N7	0.0641 (3)	1.0626 (2)	0.44134 (18)	0.0353 (8)
N8	0.0546 (3)	0.4610 (2)	0.34773 (18)	0.0304 (7)
N9	−0.0657 (3)	0.4385 (2)	0.40582 (19)	0.0380 (8)
C1	0.2989 (3)	0.7533 (3)	0.5255 (2)	0.0313 (9)
C2	0.3615 (4)	0.7793 (3)	0.5931 (2)	0.0398 (10)
H2	0.3515	0.8325	0.6200	0.048*
C3	0.4384 (4)	0.7286 (3)	0.6218 (3)	0.0483 (11)
H3	0.4804	0.7470	0.6683	0.058*
C4	0.4547 (4)	0.6507 (3)	0.5829 (3)	0.0456 (11)
H4	0.5073	0.6157	0.6026	0.055*
C5	0.3936 (3)	0.6252 (3)	0.5158 (2)	0.0356 (9)
H5	0.4051	0.5723	0.4893	0.043*
C6	0.3149 (3)	0.6748 (3)	0.4852 (2)	0.0290 (8)
C7	0.2508 (3)	0.6403 (2)	0.4139 (2)	0.0277 (8)
C8	0.2608 (3)	0.3953 (3)	0.2335 (2)	0.0322 (9)
C9	0.2950 (4)	0.3100 (3)	0.2378 (2)	0.0361 (9)
H9	0.2622	0.2678	0.2609	0.043*
C10	0.3763 (4)	0.2878 (3)	0.2084 (2)	0.0431 (11)
H10	0.3980	0.2298	0.2110	0.052*
C11	0.4268 (4)	0.3487 (3)	0.1753 (2)	0.0400 (10)
H11	0.4832	0.3328	0.1558	0.048*
C12	0.3945 (3)	0.4325 (3)	0.1708 (2)	0.0364 (9)
H12	0.4285	0.4739	0.1476	0.044*
C13	0.3118 (3)	0.4580 (3)	0.2001 (2)	0.0299 (8)
C14	0.2813 (3)	0.5478 (3)	0.1920 (2)	0.0287 (8)
C21	0.2552 (3)	0.9130 (2)	0.1573 (2)	0.0304 (8)
C22	−0.0456 (4)	1.0874 (3)	0.2287 (2)	0.0417 (10)
C23	−0.0429 (5)	1.1827 (3)	0.2382 (3)	0.0498 (12)
H23	0.0166	1.2233	0.2304	0.060*
C24	−0.1265 (5)	1.2187 (3)	0.2591 (3)	0.0554 (14)
H24	−0.1226	1.2837	0.2666	0.066*
C25	−0.2155 (5)	1.1598 (4)	0.2689 (3)	0.0626 (16)
H25	−0.2738	1.1841	0.2816	0.075*
C26	−0.2185 (4)	1.0656 (3)	0.2599 (3)	0.0496 (12)
H26	−0.2790	1.0257	0.2673	0.060*
C27	−0.1346 (4)	1.0276 (3)	0.2402 (2)	0.0385 (10)
C28	−0.1435 (3)	0.9263 (3)	0.2338 (2)	0.0334 (9)
C29	−0.3222 (3)	0.6498 (3)	0.3222 (2)	0.0333 (9)
C30	−0.4272 (3)	0.6082 (3)	0.3263 (2)	0.0362 (9)
H30	−0.4882	0.5893	0.2860	0.043*
C31	−0.4446 (3)	0.5938 (3)	0.3875 (2)	0.0393 (10)
H31	−0.5169	0.5658	0.3888	0.047*
C32	−0.3566 (3)	0.6203 (3)	0.4467 (2)	0.0385 (10)
H32	−0.3680	0.6108	0.4889	0.046*
C33	−0.2520 (3)	0.6606 (3)	0.4438 (2)	0.0328 (9)
H33	−0.1917	0.6778	0.4845	0.039*
C34	−0.2320 (3)	0.6769 (2)	0.3831 (2)	0.0299 (9)
C35	−0.1174 (3)	0.7194 (2)	0.3844 (2)	0.0273 (8)
C36	0.2347 (3)	0.9241 (3)	0.3333 (2)	0.0313 (9)
C37	0.3362 (5)	0.9792 (5)	0.3857 (4)	0.0814 (19)
H37A	0.3668	0.9391	0.4172	0.098*	0.604 (6)
H37B	0.3147	1.0301	0.4123	0.098*	0.604 (6)
H37C	0.4044	0.9650	0.3748	0.098*	0.396 (6)
H37D	0.3373	0.9636	0.4306	0.098*	0.396 (6)
C38	0.4254 (11)	1.0193 (7)	0.3574 (7)	0.094 (3)	0.604 (6)
H38A	0.4316	0.9732	0.3208	0.141*	0.604 (6)
H38B	0.4971	1.0371	0.3932	0.141*	0.604 (6)
H38C	0.4063	1.0741	0.3394	0.141*	0.604 (6)
C38B	0.3341 (17)	1.0933 (11)	0.3875 (11)	0.094 (3)	0.396 (6)
H38D	0.3282	1.1073	0.3421	0.141*	0.396 (6)
H38E	0.4034	1.1307	0.4197	0.141*	0.396 (6)
H38F	0.2695	1.1077	0.4017	0.141*	0.396 (6)
C39	−0.1033 (3)	0.5398 (3)	0.1960 (2)	0.0336 (9)
C40	−0.2234 (4)	0.4873 (3)	0.1624 (3)	0.0538 (13)
H40A	−0.2730	0.5179	0.1841	0.065*	0.752 (8)
H40B	−0.2441	0.4939	0.1142	0.065*	0.752 (8)
H40C	−0.2263	0.4394	0.1236	0.065*	0.248 (8)
H40D	−0.2716	0.5305	0.1454	0.065*	0.248 (8)
C41	−0.2477 (6)	0.3871 (4)	0.1648 (4)	0.0576 (19)	0.752 (8)
H41A	−0.3271	0.3610	0.1414	0.086*	0.752 (8)
H41B	−0.2310	0.3791	0.2122	0.086*	0.752 (8)
H41C	−0.2011	0.3550	0.1424	0.086*	0.752 (8)
C41B	−0.2672 (17)	0.4393 (14)	0.2188 (13)	0.0576 (19)	0.248 (8)
H41D	−0.3412	0.3992	0.1971	0.086*	0.248 (8)
H41E	−0.2725	0.4875	0.2544	0.086*	0.248 (8)
H41F	−0.2142	0.4021	0.2390	0.086*	0.248 (8)
C42	0.0481 (4)	0.9756 (3)	0.4090 (2)	0.0360 (9)
H42	−0.0006	0.9514	0.3646	0.043*
C43	0.1677 (4)	0.9875 (3)	0.5072 (2)	0.0371 (10)
H43	0.2190	0.9727	0.5447	0.044*
C44	0.1393 (4)	1.0716 (3)	0.5037 (2)	0.0388 (10)
H44	0.1664	1.1260	0.5379	0.047*
C45	0.0103 (5)	1.1352 (3)	0.4142 (3)	0.0507 (12)
H45A	0.0597	1.1719	0.3939	0.076*
H45B	−0.0041	1.1756	0.4510	0.076*
H45C	−0.0609	1.1068	0.3796	0.076*
C46	−0.0308 (4)	0.4887 (3)	0.3642 (2)	0.0407 (11)
H46	−0.0631	0.5381	0.3485	0.049*
C47	0.0756 (4)	0.3903 (3)	0.3818 (3)	0.0485 (12)
H47	0.1330	0.3564	0.3802	0.058*
C48	0.0019 (4)	0.3762 (3)	0.4182 (3)	0.0486 (12)
H48	−0.0019	0.3317	0.4466	0.058*
C49	−0.1612 (4)	0.4465 (3)	0.4325 (3)	0.0585 (15)
H49A	−0.1903	0.5011	0.4204	0.088*
H49B	−0.1367	0.4528	0.4820	0.088*
H49C	−0.2202	0.3908	0.4128	0.088*
N12	−0.036 (3)	0.914 (3)	0.0791 (10)	0.0446 (19)	0.680 (12)
C54	−0.0112 (16)	0.8711 (18)	0.0277 (9)	0.0469 (18)	0.680 (12)
H54	0.0541	0.8455	0.0316	0.056*	0.680 (12)
N13	−0.0886 (19)	0.867 (3)	−0.0311 (9)	0.0543 (14)	0.680 (12)
C55	−0.1294 (6)	0.9483 (6)	0.0511 (4)	0.055 (2)	0.680 (12)
H55	−0.1642	0.9868	0.0759	0.066*	0.680 (12)
C56	−0.1641 (8)	0.9190 (7)	−0.0158 (5)	0.064 (2)	0.680 (12)
H56A	−0.2277	0.9314	−0.0469	0.077*	0.680 (12)
C57	−0.0855 (16)	0.8253 (14)	−0.0982 (8)	0.074 (5)	0.680 (12)
H57A	−0.1461	0.7706	−0.1168	0.110*	0.680 (12)
H57B	−0.0131	0.8070	−0.0946	0.110*	0.680 (12)
H57C	−0.0951	0.8705	−0.1283	0.110*	0.680 (12)
O25	−0.039 (4)	0.924 (4)	0.0807 (18)	0.0446 (19)	0.320 (12)
C54B	−0.018 (3)	0.882 (4)	0.0319 (18)	0.0469 (18)	0.320 (12)
H54B	0.0507	0.8617	0.0395	0.056*	0.320 (12)
N13B	−0.086 (4)	0.864 (7)	−0.031 (2)	0.0543 (14)	0.320 (12)
C56B	−0.2020 (14)	0.8773 (14)	−0.0439 (10)	0.054 (5)	0.320 (12)
H56B	−0.2534	0.8209	−0.0720	0.081*	0.320 (12)
H56C	−0.2106	0.9293	−0.0678	0.081*	0.320 (12)
H56D	−0.2195	0.8908	−0.0008	0.081*	0.320 (12)
C57B	−0.056 (3)	0.814 (3)	−0.0871 (16)	0.054 (7)	0.320 (12)
H57D	−0.1133	0.7577	−0.1085	0.080*	0.320 (12)
H57E	0.0169	0.7978	−0.0702	0.080*	0.320 (12)
H57F	−0.0527	0.8541	−0.1206	0.080*	0.320 (12)
N14	−0.3112 (3)	0.7020 (2)	0.13996 (18)	0.0325 (7)
C58	−0.4179 (3)	0.6591 (3)	0.1215 (2)	0.0320 (9)
H58	−0.4572	0.6392	0.1520	0.038*
N15	−0.4631 (3)	0.6474 (2)	0.05413 (18)	0.0357 (8)
C59	−0.2875 (3)	0.7203 (3)	0.0815 (2)	0.0377 (10)
H59	−0.2173	0.7515	0.0791	0.045*
C60	−0.3807 (4)	0.6866 (3)	0.0275 (2)	0.0414 (10)
H60	−0.3878	0.6894	−0.0188	0.050*
C61	−0.5791 (3)	0.6041 (3)	0.0159 (2)	0.0414 (10)
H61A	−0.6161	0.6498	−0.0060	0.062*
H61B	−0.6191	0.5814	0.0469	0.062*
H61C	−0.5798	0.5521	−0.0188	0.062*
O20	0.1453 (2)	0.6549 (2)	0.05646 (15)	0.0403 (7)
C62	0.0426 (4)	0.6409 (3)	0.0485 (2)	0.0366 (10)
H62	0.0173	0.6545	0.0873	0.044*
N16	−0.0334 (3)	0.6084 (2)	−0.01069 (19)	0.0385 (8)
C63	−0.0017 (4)	0.5873 (3)	−0.0728 (3)	0.0497 (12)
H63A	−0.0269	0.5209	−0.0917	0.075*
H63B	0.0801	0.6042	−0.0626	0.075*
H63C	−0.0369	0.6228	−0.1059	0.075*
C64	−0.1529 (4)	0.5894 (4)	−0.0171 (3)	0.0538 (13)
H64A	−0.1903	0.6284	−0.0463	0.081*
H64B	−0.1641	0.6029	0.0278	0.081*
H64C	−0.1849	0.5239	−0.0373	0.081*
C15	0.4119 (8)	0.8609 (4)	0.1168 (5)	0.0337 (13)	0.757 (7)
C16	0.5128 (7)	0.8860 (5)	0.1005 (4)	0.037 (2)	0.757 (7)
H16	0.5470	0.8387	0.0841	0.044*	0.757 (7)
C17	0.5629 (6)	0.9772 (5)	0.1078 (4)	0.052 (3)	0.757 (7)
H17	0.6317	0.9924	0.0973	0.062*	0.757 (7)
C18	0.5129 (6)	1.0478 (5)	0.1307 (4)	0.051 (2)	0.757 (7)
H18	0.5464	1.1110	0.1348	0.061*	0.757 (7)
C19	0.4149 (7)	1.0248 (6)	0.1473 (4)	0.041 (2)	0.757 (7)
H19	0.3819	1.0731	0.1636	0.049*	0.757 (7)
C20	0.3621 (5)	0.9329 (7)	0.1411 (5)	0.0326 (13)	0.757 (7)
O22	0.2006 (5)	0.7811 (4)	−0.0291 (3)	0.0749 (18)	0.757 (7)
H22	0.2329	0.7719	0.0095	0.112*	0.757 (7)
C69	0.2756 (12)	0.8416 (10)	−0.0506 (8)	0.062 (4)	0.757 (7)
H69A	0.3010	0.9006	−0.0183	0.093*	0.757 (7)
H69B	0.2379	0.8525	−0.0956	0.093*	0.757 (7)
H69C	0.3405	0.8140	−0.0529	0.093*	0.757 (7)
C15B	0.419 (2)	0.8580 (12)	0.1257 (14)	0.0337 (13)	0.243 (7)
C16B	0.527 (3)	0.8838 (17)	0.1208 (18)	0.037 (2)	0.243 (7)
H16B	0.5640	0.8377	0.1055	0.044*	0.243 (7)
C17B	0.581 (2)	0.9745 (17)	0.1378 (16)	0.052 (3)	0.243 (7)
H17B	0.6531	0.9914	0.1315	0.062*	0.243 (7)
C18B	0.532 (2)	1.0429 (15)	0.1642 (14)	0.051 (2)	0.243 (7)
H18B	0.5716	1.1053	0.1786	0.061*	0.243 (7)
C19B	0.425 (2)	1.019 (2)	0.1694 (18)	0.041 (2)	0.243 (7)
H19B	0.3900	1.0658	0.1861	0.049*	0.243 (7)
C20B	0.3677 (14)	0.928 (2)	0.1504 (14)	0.0326 (13)	0.243 (7)
O23	0.4316 (18)	0.7602 (14)	−0.0788 (10)	0.090 (6)	0.243 (7)
C67	0.213 (4)	0.753 (3)	−0.077 (2)	0.119 (10)	0.243 (7)
H67A	0.2202	0.7202	−0.0385	0.179*	0.243 (7)
H67B	0.2282	0.7140	−0.1145	0.179*	0.243 (7)
H67C	0.1375	0.7646	−0.0917	0.179*	0.243 (7)
N17	0.297 (5)	0.843 (4)	−0.056 (3)	0.100 (8)	0.243 (7)
C66	0.272 (3)	0.926 (2)	−0.0303 (17)	0.104 (9)	0.243 (7)
H66A	0.2146	0.9430	−0.0657	0.156*	0.243 (7)
H66B	0.3401	0.9750	−0.0163	0.156*	0.243 (7)
H66C	0.2444	0.9189	0.0088	0.156*	0.243 (7)
C68	0.407 (3)	0.828 (2)	−0.0581 (17)	0.095 (7)	0.243 (7)
H68	0.4666	0.8805	−0.0405	0.114*	0.243 (7)
N10	0.4262 (18)	0.772 (3)	0.2570 (11)	0.036 (2)	0.494 (12)
C50	0.4184 (17)	0.773 (2)	0.3185 (10)	0.032 (3)	0.494 (12)
H50	0.3524	0.7464	0.3285	0.038*	0.494 (12)
N11	0.5146 (15)	0.8151 (13)	0.3657 (8)	0.034 (3)	0.494 (12)
C51	0.5333 (6)	0.8194 (6)	0.2651 (4)	0.034 (2)	0.494 (12)
H51	0.5629	0.8320	0.2290	0.041*	0.494 (12)
C52	0.5906 (9)	0.8454 (8)	0.3321 (6)	0.035 (2)	0.494 (12)
H52	0.6662	0.8773	0.3516	0.043*	0.494 (12)
C53	0.524 (2)	0.833 (2)	0.4384 (10)	0.052 (5)	0.494 (12)
H53A	0.4510	0.8089	0.4449	0.078*	0.494 (12)
H53B	0.5459	0.8995	0.4562	0.078*	0.494 (12)
H53C	0.5802	0.8013	0.4626	0.078*	0.494 (12)
O24	0.4139 (14)	0.773 (2)	0.2456 (8)	0.036 (2)	0.506 (12)
C50B	0.4263 (18)	0.778 (2)	0.3068 (10)	0.038 (3)	0.506 (12)
H50B	0.3710	0.7413	0.3209	0.046*	0.506 (12)
N11B	0.5135 (16)	0.8315 (13)	0.3535 (8)	0.041 (4)	0.506 (12)
C52B	0.6030 (11)	0.8873 (11)	0.3342 (8)	0.057 (4)	0.506 (12)
H52A	0.5856	0.8764	0.2846	0.086*	0.506 (12)
H52B	0.6746	0.8695	0.3536	0.086*	0.506 (12)
H52C	0.6086	0.9531	0.3514	0.086*	0.506 (12)
C53B	0.538 (2)	0.828 (2)	0.4263 (9)	0.047 (4)	0.506 (12)
H53D	0.4807	0.7802	0.4330	0.071*	0.506 (12)
H53E	0.5375	0.8881	0.4517	0.071*	0.506 (12)
H53F	0.6119	0.8122	0.4424	0.071*	0.506 (12)
O21	0.2053 (6)	1.1718 (4)	0.3353 (3)	0.0601 (19)	0.604 (6)
H21	0.2017	1.1158	0.3199	0.090*	0.604 (6)
C65	0.2869 (9)	1.1988 (10)	0.3911 (6)	0.097 (5)	0.604 (6)
H65A	0.3521	1.1737	0.3858	0.146*	0.604 (6)
H65B	0.2634	1.1763	0.4284	0.146*	0.604 (6)
H65C	0.3069	1.2666	0.4013	0.146*	0.604 (6)

	U11	U22	U33	U12	U13	U23
Mn1	0.0258 (3)	0.0298 (3)	0.0229 (4)	0.0102 (2)	0.0071 (3)	0.0024 (2)
Mn2	0.0272 (3)	0.0296 (3)	0.0235 (4)	0.0094 (2)	0.0063 (3)	0.0016 (2)
Mn3	0.0291 (3)	0.0275 (3)	0.0282 (4)	0.0096 (2)	0.0098 (3)	0.0037 (2)
Mn4	0.0316 (3)	0.0298 (3)	0.0354 (4)	0.0108 (2)	0.0152 (3)	0.0057 (3)
Mn5	0.0330 (3)	0.0314 (3)	0.0312 (4)	0.0130 (2)	0.0107 (3)	0.0066 (3)
Mn6	0.0252 (3)	0.0416 (3)	0.0248 (4)	0.0100 (2)	0.0065 (3)	0.0034 (3)
O1	0.0362 (15)	0.0359 (14)	0.0288 (17)	0.0118 (11)	0.0023 (13)	0.0010 (12)
O2	0.0268 (13)	0.0324 (13)	0.0309 (17)	0.0112 (10)	0.0084 (12)	0.0027 (11)
O3	0.0282 (13)	0.0343 (13)	0.0156 (15)	0.0079 (10)	0.0007 (11)	0.0017 (11)
O4	0.0394 (15)	0.0314 (14)	0.0394 (18)	0.0108 (11)	0.0143 (14)	0.0053 (12)
O5	0.0354 (15)	0.0350 (14)	0.0373 (18)	0.0113 (11)	0.0172 (14)	0.0052 (12)
O6	0.0328 (14)	0.0267 (12)	0.0351 (17)	0.0152 (10)	0.0137 (13)	0.0069 (11)
O7	0.0347 (15)	0.0323 (14)	0.0428 (19)	0.0091 (11)	0.0156 (14)	0.0038 (12)
O8	0.0380 (15)	0.0310 (13)	0.0377 (18)	0.0147 (11)	0.0128 (14)	0.0089 (12)
O9	0.0269 (13)	0.0358 (14)	0.0384 (18)	0.0103 (11)	0.0113 (13)	0.0081 (12)
O10	0.0526 (19)	0.0389 (16)	0.062 (2)	0.0151 (14)	0.0267 (18)	0.0087 (15)
O11	0.0353 (15)	0.0475 (16)	0.0356 (18)	0.0193 (13)	0.0147 (14)	0.0072 (13)
O12	0.0302 (13)	0.0324 (13)	0.0283 (16)	0.0137 (11)	0.0061 (12)	0.0036 (11)
O13	0.0279 (14)	0.0626 (19)	0.0253 (17)	0.0038 (13)	0.0064 (13)	0.0052 (14)
O14	0.0275 (14)	0.0323 (13)	0.0259 (16)	0.0076 (10)	0.0046 (13)	0.0020 (11)
O15	0.0253 (13)	0.0362 (14)	0.0245 (16)	0.0061 (10)	0.0088 (12)	0.0014 (11)
O16	0.0373 (15)	0.0383 (15)	0.0384 (19)	0.0078 (12)	0.0112 (14)	0.0037 (13)
O17	0.062 (2)	0.0409 (16)	0.042 (2)	0.0157 (15)	0.0154 (17)	0.0046 (14)
O18	0.0292 (14)	0.0326 (14)	0.0373 (18)	0.0091 (11)	0.0085 (13)	0.0022 (12)
O19	0.0306 (14)	0.0388 (14)	0.0298 (17)	0.0114 (12)	0.0042 (13)	−0.0015 (12)
N1	0.0289 (16)	0.0344 (16)	0.0221 (19)	0.0082 (13)	0.0060 (14)	0.0053 (13)
N2	0.0323 (17)	0.0267 (15)	0.032 (2)	0.0154 (13)	0.0066 (15)	0.0032 (14)
N3	0.0251 (16)	0.0373 (17)	0.035 (2)	0.0057 (13)	0.0103 (15)	0.0076 (15)
N4	0.0363 (18)	0.0334 (16)	0.026 (2)	0.0175 (13)	0.0083 (15)	0.0040 (14)
N5	0.0250 (16)	0.0370 (17)	0.029 (2)	0.0092 (13)	0.0114 (15)	0.0053 (14)
N6	0.0337 (17)	0.0299 (16)	0.026 (2)	0.0067 (13)	0.0056 (15)	0.0013 (14)
N7	0.048 (2)	0.0325 (17)	0.027 (2)	0.0153 (15)	0.0118 (18)	0.0038 (14)
N8	0.0310 (16)	0.0267 (15)	0.035 (2)	0.0103 (12)	0.0090 (16)	0.0046 (14)
N9	0.044 (2)	0.0353 (17)	0.043 (2)	0.0097 (15)	0.0251 (18)	0.0086 (16)
C1	0.0258 (19)	0.037 (2)	0.031 (3)	0.0075 (15)	0.0067 (18)	0.0101 (17)
C2	0.040 (2)	0.046 (2)	0.026 (3)	0.0094 (19)	0.001 (2)	−0.0006 (19)
C3	0.046 (3)	0.062 (3)	0.028 (3)	0.014 (2)	−0.005 (2)	0.003 (2)
C4	0.039 (2)	0.060 (3)	0.040 (3)	0.022 (2)	0.008 (2)	0.012 (2)
C5	0.033 (2)	0.045 (2)	0.033 (3)	0.0152 (17)	0.011 (2)	0.0107 (19)
C6	0.0271 (19)	0.037 (2)	0.023 (2)	0.0071 (15)	0.0067 (17)	0.0059 (16)
C7	0.0254 (18)	0.0296 (18)	0.032 (2)	0.0093 (14)	0.0100 (18)	0.0101 (16)
C8	0.030 (2)	0.0331 (19)	0.031 (2)	0.0135 (16)	0.0039 (18)	−0.0001 (17)
C9	0.044 (2)	0.033 (2)	0.030 (3)	0.0154 (17)	0.007 (2)	0.0022 (17)
C10	0.051 (3)	0.039 (2)	0.039 (3)	0.023 (2)	0.007 (2)	−0.0007 (19)
C11	0.040 (2)	0.044 (2)	0.037 (3)	0.0252 (19)	0.009 (2)	−0.0028 (19)
C12	0.037 (2)	0.043 (2)	0.030 (3)	0.0160 (17)	0.010 (2)	0.0006 (18)
C13	0.0293 (19)	0.0307 (19)	0.026 (2)	0.0126 (15)	0.0023 (17)	−0.0031 (16)
C14	0.0270 (18)	0.0346 (19)	0.024 (2)	0.0088 (15)	0.0085 (17)	−0.0014 (16)
C21	0.033 (2)	0.0288 (18)	0.026 (2)	0.0086 (15)	0.0018 (18)	0.0044 (16)
C22	0.056 (3)	0.043 (2)	0.034 (3)	0.026 (2)	0.016 (2)	0.0101 (19)
C23	0.072 (3)	0.039 (2)	0.047 (3)	0.028 (2)	0.023 (3)	0.009 (2)
C24	0.088 (4)	0.045 (3)	0.043 (3)	0.037 (3)	0.021 (3)	0.008 (2)
C25	0.087 (4)	0.063 (3)	0.059 (4)	0.051 (3)	0.034 (3)	0.015 (3)
C26	0.067 (3)	0.051 (3)	0.044 (3)	0.033 (2)	0.025 (3)	0.011 (2)
C27	0.044 (2)	0.046 (2)	0.032 (3)	0.0251 (19)	0.013 (2)	0.0092 (19)
C28	0.033 (2)	0.042 (2)	0.027 (2)	0.0175 (17)	0.0075 (19)	0.0033 (18)
C29	0.030 (2)	0.040 (2)	0.031 (3)	0.0105 (16)	0.0093 (19)	0.0042 (17)
C30	0.0232 (19)	0.050 (2)	0.031 (3)	0.0053 (17)	0.0033 (18)	0.0036 (19)
C31	0.028 (2)	0.047 (2)	0.043 (3)	0.0059 (17)	0.013 (2)	0.005 (2)
C32	0.039 (2)	0.044 (2)	0.038 (3)	0.0110 (18)	0.019 (2)	0.0088 (19)
C33	0.033 (2)	0.038 (2)	0.031 (2)	0.0113 (16)	0.0126 (19)	0.0063 (17)
C34	0.0259 (19)	0.0311 (18)	0.032 (2)	0.0073 (15)	0.0084 (18)	0.0032 (16)
C35	0.0279 (19)	0.0274 (17)	0.024 (2)	0.0089 (14)	0.0048 (18)	−0.0015 (15)
C36	0.033 (2)	0.0321 (19)	0.029 (2)	0.0063 (16)	0.0108 (19)	0.0037 (17)
C37	0.065 (4)	0.076 (4)	0.094 (6)	0.013 (3)	0.017 (4)	−0.002 (4)
C38	0.109 (8)	0.063 (5)	0.117 (10)	0.003 (5)	0.056 (7)	0.010 (5)
C38B	0.109 (8)	0.063 (5)	0.117 (10)	0.003 (5)	0.056 (7)	0.010 (5)
C39	0.034 (2)	0.039 (2)	0.027 (2)	0.0091 (17)	0.0086 (19)	0.0024 (17)
C40	0.040 (3)	0.047 (3)	0.065 (4)	0.006 (2)	0.002 (3)	0.004 (2)
C41	0.045 (3)	0.050 (4)	0.079 (6)	0.009 (3)	0.022 (4)	0.008 (3)
C41B	0.045 (3)	0.050 (4)	0.079 (6)	0.009 (3)	0.022 (4)	0.008 (3)
C42	0.042 (2)	0.035 (2)	0.030 (3)	0.0137 (17)	0.010 (2)	0.0006 (17)
C43	0.041 (2)	0.033 (2)	0.033 (3)	0.0086 (17)	0.005 (2)	−0.0026 (17)
C44	0.050 (2)	0.030 (2)	0.031 (3)	0.0064 (17)	0.008 (2)	−0.0054 (17)
C45	0.080 (4)	0.038 (2)	0.043 (3)	0.032 (2)	0.021 (3)	0.008 (2)
C46	0.045 (2)	0.036 (2)	0.053 (3)	0.0163 (18)	0.026 (2)	0.016 (2)
C47	0.051 (3)	0.045 (2)	0.068 (4)	0.023 (2)	0.030 (3)	0.031 (2)
C48	0.054 (3)	0.041 (2)	0.059 (4)	0.014 (2)	0.020 (3)	0.026 (2)
C49	0.070 (3)	0.047 (3)	0.082 (4)	0.017 (2)	0.056 (3)	0.017 (3)
N12	0.042 (2)	0.063 (6)	0.032 (2)	0.017 (3)	0.0092 (19)	0.013 (2)
C54	0.048 (3)	0.057 (6)	0.033 (3)	0.007 (2)	0.008 (3)	0.013 (3)
N13	0.061 (3)	0.057 (4)	0.033 (2)	−0.0002 (19)	−0.001 (2)	0.012 (2)
C55	0.048 (4)	0.081 (5)	0.034 (4)	0.026 (3)	−0.001 (3)	0.013 (3)
C56	0.060 (5)	0.066 (5)	0.049 (5)	0.009 (4)	−0.014 (4)	0.015 (4)
C57	0.106 (11)	0.062 (8)	0.032 (6)	−0.002 (7)	−0.007 (7)	0.010 (5)
O25	0.042 (2)	0.063 (6)	0.032 (2)	0.017 (3)	0.0092 (19)	0.013 (2)
C54B	0.048 (3)	0.057 (6)	0.033 (3)	0.007 (2)	0.008 (3)	0.013 (3)
N13B	0.061 (3)	0.057 (4)	0.033 (2)	−0.0002 (19)	−0.001 (2)	0.012 (2)
C56B	0.051 (9)	0.064 (10)	0.030 (9)	−0.005 (8)	−0.007 (8)	0.004 (8)
C57B	0.068 (12)	0.043 (10)	0.042 (14)	0.019 (9)	0.004 (10)	−0.003 (11)
N14	0.0327 (17)	0.0396 (17)	0.029 (2)	0.0151 (14)	0.0115 (16)	0.0069 (15)
C58	0.031 (2)	0.040 (2)	0.021 (2)	0.0088 (16)	0.0023 (18)	−0.0015 (16)
N15	0.0272 (17)	0.0452 (19)	0.032 (2)	0.0108 (14)	0.0048 (16)	0.0024 (15)
C59	0.033 (2)	0.048 (2)	0.034 (3)	0.0161 (18)	0.010 (2)	0.0041 (19)
C60	0.041 (2)	0.056 (3)	0.030 (3)	0.015 (2)	0.013 (2)	0.005 (2)
C61	0.034 (2)	0.052 (3)	0.030 (3)	0.0087 (19)	0.001 (2)	−0.003 (2)
O20	0.0372 (16)	0.0440 (16)	0.0338 (19)	0.0003 (12)	0.0084 (14)	0.0005 (13)
C62	0.046 (2)	0.034 (2)	0.023 (2)	0.0067 (17)	0.003 (2)	−0.0067 (17)
N16	0.0385 (19)	0.0399 (18)	0.034 (2)	0.0102 (15)	0.0074 (18)	−0.0017 (16)
C63	0.055 (3)	0.050 (3)	0.046 (3)	0.013 (2)	0.019 (3)	0.005 (2)
C64	0.041 (3)	0.061 (3)	0.055 (4)	0.014 (2)	0.013 (3)	−0.006 (2)
C15	0.032 (2)	0.034 (2)	0.035 (4)	0.0094 (17)	0.006 (2)	0.0084 (19)
C16	0.026 (3)	0.043 (2)	0.041 (7)	0.010 (2)	0.003 (4)	0.012 (3)
C17	0.030 (3)	0.052 (3)	0.074 (8)	0.005 (2)	0.015 (5)	0.016 (4)
C18	0.041 (3)	0.040 (3)	0.073 (7)	0.004 (2)	0.018 (5)	0.015 (4)
C19	0.037 (3)	0.033 (2)	0.054 (7)	0.008 (2)	0.012 (4)	0.012 (3)
C20	0.025 (2)	0.032 (2)	0.041 (4)	0.0091 (16)	0.006 (2)	0.011 (2)
O22	0.081 (4)	0.079 (4)	0.057 (4)	−0.009 (3)	0.014 (3)	0.026 (3)
C69	0.079 (8)	0.054 (5)	0.046 (6)	−0.007 (5)	0.012 (5)	0.021 (4)
C15B	0.032 (2)	0.034 (2)	0.035 (4)	0.0094 (17)	0.006 (2)	0.0084 (19)
C16B	0.026 (3)	0.043 (2)	0.041 (7)	0.010 (2)	0.003 (4)	0.012 (3)
C17B	0.030 (3)	0.052 (3)	0.074 (8)	0.005 (2)	0.015 (5)	0.016 (4)
C18B	0.041 (3)	0.040 (3)	0.073 (7)	0.004 (2)	0.018 (5)	0.015 (4)
C19B	0.037 (3)	0.033 (2)	0.054 (7)	0.008 (2)	0.012 (4)	0.012 (3)
C20B	0.025 (2)	0.032 (2)	0.041 (4)	0.0091 (16)	0.006 (2)	0.011 (2)
O23	0.120 (14)	0.108 (13)	0.082 (13)	0.075 (11)	0.054 (11)	0.046 (10)
C67	0.14 (2)	0.14 (2)	0.10 (2)	0.035 (17)	0.053 (17)	0.022 (18)
N17	0.130 (16)	0.111 (16)	0.089 (14)	0.059 (12)	0.055 (13)	0.028 (12)
C66	0.13 (2)	0.12 (2)	0.085 (18)	0.064 (16)	0.053 (16)	0.033 (15)
C68	0.125 (15)	0.107 (15)	0.086 (14)	0.062 (12)	0.052 (12)	0.037 (12)
N10	0.029 (3)	0.0409 (18)	0.035 (5)	0.012 (3)	0.005 (3)	0.004 (4)
C50	0.027 (5)	0.033 (5)	0.035 (6)	0.009 (4)	0.007 (4)	0.002 (5)
N11	0.033 (4)	0.036 (5)	0.033 (6)	0.003 (4)	0.012 (4)	0.005 (4)
C51	0.021 (4)	0.047 (4)	0.033 (4)	0.005 (3)	0.007 (3)	0.006 (3)
C52	0.028 (5)	0.047 (5)	0.035 (5)	0.007 (4)	0.013 (4)	0.010 (4)
C53	0.066 (10)	0.056 (7)	0.042 (9)	0.009 (8)	0.039 (7)	−0.005 (7)
O24	0.029 (3)	0.0409 (18)	0.035 (5)	0.012 (3)	0.005 (3)	0.004 (4)
C50B	0.034 (5)	0.044 (5)	0.039 (7)	0.012 (4)	0.010 (5)	0.010 (6)
N11B	0.041 (5)	0.044 (7)	0.033 (6)	−0.001 (5)	0.011 (5)	0.000 (5)
C52B	0.042 (6)	0.074 (9)	0.048 (7)	−0.012 (7)	0.014 (5)	0.015 (7)
C53B	0.047 (7)	0.059 (8)	0.039 (9)	−0.002 (6)	0.034 (7)	−0.007 (7)
O21	0.081 (4)	0.042 (3)	0.057 (4)	0.008 (3)	0.023 (4)	0.004 (3)
C65	0.070 (7)	0.140 (11)	0.055 (8)	−0.038 (7)	0.016 (6)	0.002 (7)

Mn1—O3	2.218 (3)	C40—H40A	0.9900
Mn1—O15	2.225 (2)	C40—H40B	0.9900
Mn1—O9	2.228 (3)	C40—H40C	0.9900
Mn1—O16	2.244 (3)	C40—H40D	0.9900
Mn1—O6	2.245 (2)	C41—H41A	0.9800
Mn1—O18	2.251 (3)	C41—H41B	0.9800
Mn1—O12	2.281 (3)	C41—H41C	0.9800
Mn2—O1	1.843 (3)	C41B—H41D	0.9800
Mn2—O15	1.891 (3)	C41B—H41E	0.9800
Mn2—N1	1.971 (3)	C41B—H41F	0.9800
Mn2—N6	2.044 (3)	C42—H42	0.9500
Mn2—O14	2.154 (2)	C43—C44	1.361 (6)
Mn3—O4	1.856 (3)	C43—H43	0.9500
Mn3—O3	1.903 (2)	C44—H44	0.9500
Mn3—N2	2.000 (3)	C45—H45A	0.9800
Mn3—N8	2.061 (3)	C45—H45B	0.9800
Mn3—O2	2.163 (3)	C45—H45C	0.9800
Mn3—O19	2.212 (3)	C46—H46	0.9500
Mn4—O7	1.874 (3)	C47—C48	1.353 (6)
Mn4—O6	1.908 (3)	C47—H47	0.9500
Mn4—O5	1.962 (3)	C48—H48	0.9500
Mn4—N3	1.975 (3)	C49—H49A	0.9800
Mn4—O24	2.118 (14)	C49—H49B	0.9800
Mn4—O20	2.277 (3)	C49—H49C	0.9800
Mn4—N10	2.342 (19)	N12—C54	1.302 (12)
Mn5—O10	1.854 (3)	N12—C55	1.378 (17)
Mn5—O9	1.940 (3)	C54—N13	1.336 (12)
Mn5—N4	1.941 (3)	C54—H54	0.9500
Mn5—O8	1.948 (3)	N13—C56	1.390 (15)
Mn5—O25	2.23 (3)	N13—C57	1.459 (12)
Mn5—N12	2.238 (18)	C55—C56	1.330 (11)
Mn5—O17	2.248 (4)	C55—H55	0.9500
Mn6—O13	1.855 (3)	C56—H56A	0.9500
Mn6—O12	1.907 (3)	C57—H57A	0.9800
Mn6—N5	1.973 (3)	C57—H57B	0.9800
Mn6—N14	2.039 (4)	C57—H57C	0.9800
Mn6—O11	2.155 (3)	O25—C54B	1.225 (18)
Mn6—O18	2.414 (2)	C54B—N13B	1.318 (17)
O1—C1	1.346 (5)	C54B—H54B	0.9500
O2—C7	1.271 (4)	N13B—C57B	1.463 (17)
O3—N1	1.404 (4)	N13B—C56B	1.468 (19)
O4—C8	1.338 (4)	C56B—H56B	0.9800
O5—C14	1.299 (5)	C56B—H56C	0.9800
O6—N2	1.414 (4)	C56B—H56D	0.9800
O7—C15B	1.320 (15)	C57B—H57D	0.9800
O7—C15	1.342 (6)	C57B—H57E	0.9800
O8—C21	1.294 (4)	C57B—H57F	0.9800
O9—N3	1.414 (4)	N14—C58	1.326 (5)
O10—C22	1.330 (5)	N14—C59	1.378 (5)
O11—C28	1.276 (5)	C58—N15	1.342 (5)
O12—N4	1.401 (4)	C58—H58	0.9500
O13—C29	1.334 (5)	N15—C60	1.388 (5)
O14—C35	1.275 (5)	N15—C61	1.463 (5)
O15—N5	1.406 (4)	C59—C60	1.363 (6)
O16—C36	1.267 (5)	C59—H59	0.9500
O17—C36	1.260 (5)	C60—H60	0.9500
O18—C39	1.267 (5)	C61—H61A	0.9800
O19—C39	1.248 (5)	C61—H61B	0.9800
N1—C7	1.333 (5)	C61—H61C	0.9800
N2—C14	1.323 (4)	O20—C62	1.242 (5)
N3—C21	1.310 (5)	C62—N16	1.318 (5)
N4—C28	1.326 (5)	C62—H62	0.9500
N5—C35	1.329 (5)	N16—C64	1.456 (5)
N6—C42	1.327 (5)	N16—C63	1.457 (6)
N6—C43	1.374 (5)	C63—H63A	0.9800
N7—C42	1.332 (5)	C63—H63B	0.9800
N7—C44	1.366 (6)	C63—H63C	0.9800
N7—C45	1.464 (5)	C64—H64A	0.9800
N8—C46	1.320 (5)	C64—H64B	0.9800
N8—C47	1.369 (5)	C64—H64C	0.9800
N9—C46	1.332 (5)	C15—C16	1.410 (7)
N9—C48	1.361 (6)	C15—C20	1.423 (7)
N9—C49	1.465 (5)	C16—C17	1.374 (8)
C1—C2	1.385 (6)	C16—H16	0.9500
C1—C6	1.415 (5)	C17—C18	1.399 (8)
C2—C3	1.385 (6)	C17—H17	0.9500
C2—H2	0.9500	C18—C19	1.375 (8)
C3—C4	1.394 (7)	C18—H18	0.9500
C3—H3	0.9500	C19—C20	1.396 (7)
C4—C5	1.372 (7)	C19—H19	0.9500
C4—H4	0.9500	O22—C69	1.405 (12)
C5—C6	1.401 (6)	O22—H22	0.8400
C5—H5	0.9500	C69—H69A	0.9800
C6—C7	1.464 (6)	C69—H69B	0.9800
C8—C9	1.409 (5)	C69—H69C	0.9800
C8—C13	1.410 (6)	C15B—C16B	1.398 (16)
C9—C10	1.384 (6)	C15B—C20B	1.411 (15)
C9—H9	0.9500	C16B—C17B	1.365 (17)
C10—C11	1.386 (7)	C16B—H16B	0.9500
C10—H10	0.9500	C17B—C18B	1.398 (17)
C11—C12	1.379 (6)	C17B—H17B	0.9500
C11—H11	0.9500	C18B—C19B	1.374 (17)
C12—C13	1.414 (5)	C18B—H18B	0.9500
C12—H12	0.9500	C19B—C20B	1.385 (16)
C13—C14	1.466 (5)	C19B—H19B	0.9500
C21—C20B	1.449 (15)	O23—C68	1.16 (3)
C21—C20	1.470 (7)	C67—N17	1.51 (6)
C22—C23	1.398 (6)	C67—H67A	0.9800
C22—C27	1.412 (6)	C67—H67B	0.9800
C23—C24	1.392 (7)	C67—H67C	0.9800
C23—H23	0.9500	N17—C66	1.39 (7)
C24—C25	1.389 (8)	N17—C68	1.45 (7)
C24—H24	0.9500	C66—H66A	0.9800
C25—C26	1.381 (7)	C66—H66B	0.9800
C25—H25	0.9500	C66—H66C	0.9800
C26—C27	1.400 (6)	C68—H68	0.9500
C26—H26	0.9500	N10—C50	1.306 (15)
C27—C28	1.479 (6)	N10—C51	1.377 (17)
C29—C30	1.400 (5)	C50—N11	1.341 (14)
C29—C34	1.422 (6)	C50—H50	0.9500
C30—C31	1.386 (6)	N11—C52	1.382 (14)
C30—H30	0.9500	N11—C53	1.468 (14)
C31—C32	1.383 (6)	C51—C52	1.360 (12)
C31—H31	0.9500	C51—H51	0.9500
C32—C33	1.381 (5)	C52—H52	0.9500
C32—H32	0.9500	C53—H53A	0.9800
C33—C34	1.394 (6)	C53—H53B	0.9800
C33—H33	0.9500	C53—H53C	0.9800
C34—C35	1.476 (5)	O24—C50B	1.232 (14)
C36—C37	1.480 (8)	C50B—N11B	1.319 (14)
C37—C38	1.484 (12)	C50B—H50B	0.9500
C37—C38B	1.697 (18)	N11B—C52B	1.470 (14)
C37—H37A	0.9900	N11B—C53B	1.473 (15)
C37—H37B	0.9900	C52B—H52A	0.9800
C37—H37C	0.9900	C52B—H52B	0.9800
C37—H37D	0.9900	C52B—H52C	0.9800
C38—H38A	0.9800	C53B—H53D	0.9800
C38—H38B	0.9800	C53B—H53E	0.9800
C38—H38C	0.9800	C53B—H53F	0.9800
C38B—H38D	0.9800	O21—C65	1.297 (12)
C38B—H38E	0.9800	O21—H21	0.8400
C38B—H38F	0.9800	C65—H65A	0.9800
C39—C40	1.522 (6)	C65—H65B	0.9800
C40—C41	1.485 (8)	C65—H65C	0.9800
C40—C41B	1.62 (2)
O3—Mn1—O15	75.85 (9)	C36—C37—H37D	110.0
O3—Mn1—O9	153.71 (9)	C38B—C37—H37D	110.0
O15—Mn1—O9	124.49 (10)	H37C—C37—H37D	108.4
O3—Mn1—O16	84.18 (10)	C37—C38—H38A	109.5
O15—Mn1—O16	69.48 (10)	C37—C38—H38B	109.5
O9—Mn1—O16	88.10 (11)	H38A—C38—H38B	109.5
O3—Mn1—O6	78.37 (9)	C37—C38—H38C	109.5
O15—Mn1—O6	151.07 (10)	H38A—C38—H38C	109.5
O9—Mn1—O6	77.34 (9)	H38B—C38—H38C	109.5
O16—Mn1—O6	95.15 (10)	C37—C38B—H38D	109.5
O3—Mn1—O18	80.57 (10)	C37—C38B—H38E	109.5
O15—Mn1—O18	89.92 (10)	H38D—C38B—H38E	109.5
O9—Mn1—O18	112.94 (11)	C37—C38B—H38F	109.5
O16—Mn1—O18	156.90 (11)	H38D—C38B—H38F	109.5
O6—Mn1—O18	98.64 (9)	H38E—C38B—H38F	109.5
O3—Mn1—O12	134.10 (9)	O19—C39—O18	125.3 (4)
O15—Mn1—O12	74.00 (10)	O19—C39—C40	118.5 (4)
O9—Mn1—O12	71.61 (9)	O18—C39—C40	116.2 (4)
O16—Mn1—O12	115.64 (10)	C41—C40—C39	117.0 (5)
O6—Mn1—O12	134.62 (10)	C39—C40—C41B	107.9 (9)
O18—Mn1—O12	65.70 (9)	C41—C40—H40A	108.0
O1—Mn2—O15	176.08 (11)	C39—C40—H40A	108.0
O1—Mn2—N1	89.39 (13)	C41—C40—H40B	108.0
O15—Mn2—N1	94.04 (12)	C39—C40—H40B	108.0
O1—Mn2—N6	87.19 (13)	H40A—C40—H40B	107.3
O15—Mn2—N6	89.00 (13)	C39—C40—H40C	110.1
N1—Mn2—N6	164.16 (13)	C41B—C40—H40C	110.1
O1—Mn2—O14	103.80 (12)	C39—C40—H40D	110.1
O15—Mn2—O14	77.57 (10)	C41B—C40—H40D	110.1
N1—Mn2—O14	98.70 (11)	H40C—C40—H40D	108.4
N6—Mn2—O14	97.14 (11)	C40—C41—H41A	109.5
O4—Mn3—O3	175.89 (13)	C40—C41—H41B	109.5
O4—Mn3—N2	89.08 (12)	H41A—C41—H41B	109.5
O3—Mn3—N2	91.15 (11)	C40—C41—H41C	109.5
O4—Mn3—N8	90.49 (12)	H41A—C41—H41C	109.5
O3—Mn3—N8	89.60 (11)	H41B—C41—H41C	109.5
N2—Mn3—N8	175.57 (14)	C40—C41B—H41D	109.5
O4—Mn3—O2	98.36 (12)	C40—C41B—H41E	109.5
O3—Mn3—O2	77.54 (10)	H41D—C41B—H41E	109.5
N2—Mn3—O2	98.18 (12)	C40—C41B—H41F	109.5
N8—Mn3—O2	86.25 (12)	H41D—C41B—H41F	109.5
O4—Mn3—O19	97.27 (12)	H41E—C41B—H41F	109.5
O3—Mn3—O19	86.84 (10)	N6—C42—N7	110.7 (4)
N2—Mn3—O19	90.31 (12)	N6—C42—H42	124.7
N8—Mn3—O19	85.37 (12)	N7—C42—H42	124.7
O2—Mn3—O19	162.30 (10)	C44—C43—N6	108.6 (4)
O7—Mn4—O6	178.22 (13)	C44—C43—H43	125.7
O7—Mn4—O5	98.85 (11)	N6—C43—H43	125.7
O6—Mn4—O5	81.59 (10)	C43—C44—N7	106.5 (4)
O7—Mn4—N3	89.37 (12)	C43—C44—H44	126.8
O6—Mn4—N3	90.12 (11)	N7—C44—H44	126.8
O5—Mn4—N3	171.42 (12)	N7—C45—H45A	109.5
O7—Mn4—O24	88.3 (5)	N7—C45—H45B	109.5
O6—Mn4—O24	93.5 (5)	H45A—C45—H45B	109.5
O5—Mn4—O24	90.2 (10)	N7—C45—H45C	109.5
N3—Mn4—O24	92.5 (10)	H45A—C45—H45C	109.5
O7—Mn4—O20	87.11 (12)	H45B—C45—H45C	109.5
O6—Mn4—O20	91.20 (11)	N8—C46—N9	111.2 (4)
O5—Mn4—O20	87.30 (12)	N8—C46—H46	124.4
N3—Mn4—O20	90.67 (13)	N9—C46—H46	124.4
O24—Mn4—O20	174.4 (6)	C48—C47—N8	109.5 (4)
O7—Mn4—N10	90.6 (6)	C48—C47—H47	125.3
O6—Mn4—N10	91.2 (6)	N8—C47—H47	125.3
O5—Mn4—N10	88.0 (12)	C47—C48—N9	106.2 (4)
N3—Mn4—N10	94.5 (12)	C47—C48—H48	126.9
O20—Mn4—N10	174.3 (10)	N9—C48—H48	126.9
O10—Mn5—O9	175.19 (15)	N9—C49—H49A	109.5
O10—Mn5—N4	89.52 (13)	N9—C49—H49B	109.5
O9—Mn5—N4	92.24 (12)	H49A—C49—H49B	109.5
O10—Mn5—O8	96.51 (12)	N9—C49—H49C	109.5
O9—Mn5—O8	81.71 (10)	H49A—C49—H49C	109.5
N4—Mn5—O8	173.95 (12)	H49B—C49—H49C	109.5
O10—Mn5—O25	90.8 (12)	C54—N12—C55	105.3 (13)
O9—Mn5—O25	93.7 (12)	C54—N12—Mn5	126.7 (12)
N4—Mn5—O25	89.6 (18)	C55—N12—Mn5	127.6 (12)
O8—Mn5—O25	90.8 (17)	N12—C54—N13	112.2 (12)
O10—Mn5—N12	94.8 (7)	N12—C54—H54	123.9
O9—Mn5—N12	89.7 (7)	N13—C54—H54	123.9
N4—Mn5—N12	89.9 (10)	C54—N13—C56	106.0 (10)
O8—Mn5—N12	90.1 (10)	C54—N13—C57	126.2 (12)
O10—Mn5—O17	86.23 (14)	C56—N13—C57	127.4 (16)
O9—Mn5—O17	89.16 (12)	C56—C55—N12	109.9 (10)
N4—Mn5—O17	94.78 (13)	C56—C55—H55	125.1
O8—Mn5—O17	85.14 (12)	N12—C55—H55	125.1
O25—Mn5—O17	175 (2)	C55—C56—N13	106.3 (9)
N12—Mn5—O17	175.2 (9)	C55—C56—H56A	126.8
O13—Mn6—O12	172.90 (12)	N13—C56—H56A	126.8
O13—Mn6—N5	87.92 (13)	N13—C57—H57A	109.5
O12—Mn6—N5	93.24 (12)	N13—C57—H57B	109.5
O13—Mn6—N14	86.67 (13)	H57A—C57—H57B	109.5
O12—Mn6—N14	91.47 (12)	N13—C57—H57C	109.5
N5—Mn6—N14	172.31 (13)	H57A—C57—H57C	109.5
O13—Mn6—O11	109.23 (12)	H57B—C57—H57C	109.5
O12—Mn6—O11	77.70 (10)	C54B—O25—Mn5	124 (2)
N5—Mn6—O11	94.14 (12)	O25—C54B—N13B	124 (3)
N14—Mn6—O11	92.80 (12)	O25—C54B—H54B	117.9
O13—Mn6—O18	105.00 (12)	N13B—C54B—H54B	117.9
O12—Mn6—O18	68.20 (9)	C54B—N13B—C57B	122 (2)
N5—Mn6—O18	83.69 (11)	C54B—N13B—C56B	120 (2)
N14—Mn6—O18	92.44 (11)	C57B—N13B—C56B	117 (2)
O11—Mn6—O18	145.60 (10)	N13B—C56B—H56B	109.5
C1—O1—Mn2	132.0 (3)	N13B—C56B—H56C	109.5
C7—O2—Mn3	108.5 (2)	H56B—C56B—H56C	109.5
N1—O3—Mn3	115.6 (2)	N13B—C56B—H56D	109.5
N1—O3—Mn1	116.35 (19)	H56B—C56B—H56D	109.5
Mn3—O3—Mn1	119.92 (12)	H56C—C56B—H56D	109.5
C8—O4—Mn3	129.4 (2)	N13B—C57B—H57D	109.5
C14—O5—Mn4	111.5 (2)	N13B—C57B—H57E	109.5
N2—O6—Mn4	113.01 (19)	H57D—C57B—H57E	109.5
N2—O6—Mn1	122.9 (2)	N13B—C57B—H57F	109.5
Mn4—O6—Mn1	123.29 (12)	H57D—C57B—H57F	109.5
C15B—O7—Mn4	120.4 (14)	H57E—C57B—H57F	109.5
C15—O7—Mn4	125.1 (5)	C58—N14—C59	106.4 (4)
C21—O8—Mn5	112.1 (2)	C58—N14—Mn6	127.1 (3)
N3—O9—Mn5	111.1 (2)	C59—N14—Mn6	126.6 (3)
N3—O9—Mn1	117.9 (2)	N14—C58—N15	110.9 (3)
Mn5—O9—Mn1	111.83 (12)	N14—C58—H58	124.5
C22—O10—Mn5	131.5 (3)	N15—C58—H58	124.5
C28—O11—Mn6	110.0 (2)	C58—N15—C60	107.6 (3)
N4—O12—Mn6	117.1 (2)	C58—N15—C61	126.2 (3)
N4—O12—Mn1	114.1 (2)	C60—N15—C61	126.2 (4)
Mn6—O12—Mn1	106.68 (12)	C60—C59—N14	109.3 (4)
C29—O13—Mn6	131.9 (3)	C60—C59—H59	125.3
C35—O14—Mn2	110.0 (2)	N14—C59—H59	125.3
N5—O15—Mn2	118.4 (2)	C59—C60—N15	105.8 (4)
N5—O15—Mn1	113.1 (2)	C59—C60—H60	127.1
Mn2—O15—Mn1	110.61 (11)	N15—C60—H60	127.1
C36—O16—Mn1	127.3 (3)	N15—C61—H61A	109.5
C36—O17—Mn5	136.0 (3)	N15—C61—H61B	109.5
C39—O18—Mn1	130.7 (2)	H61A—C61—H61B	109.5
C39—O18—Mn6	132.4 (2)	N15—C61—H61C	109.5
Mn1—O18—Mn6	92.30 (9)	H61A—C61—H61C	109.5
C39—O19—Mn3	134.6 (3)	H61B—C61—H61C	109.5
C7—N1—O3	113.6 (3)	C62—O20—Mn4	124.6 (3)
C7—N1—Mn2	131.5 (3)	O20—C62—N16	123.8 (4)
O3—N1—Mn2	113.5 (2)	O20—C62—H62	118.1
C14—N2—O6	112.2 (3)	N16—C62—H62	118.1
C14—N2—Mn3	129.9 (3)	C62—N16—C64	121.8 (4)
O6—N2—Mn3	117.9 (2)	C62—N16—C63	121.5 (4)
C21—N3—O9	113.6 (3)	C64—N16—C63	116.6 (4)
C21—N3—Mn4	128.4 (3)	N16—C63—H63A	109.5
O9—N3—Mn4	118.0 (2)	N16—C63—H63B	109.5
C28—N4—O12	113.9 (3)	H63A—C63—H63B	109.5
C28—N4—Mn5	133.5 (3)	N16—C63—H63C	109.5
O12—N4—Mn5	112.5 (2)	H63A—C63—H63C	109.5
C35—N5—O15	112.7 (3)	H63B—C63—H63C	109.5
C35—N5—Mn6	133.7 (3)	N16—C64—H64A	109.5
O15—N5—Mn6	113.5 (2)	N16—C64—H64B	109.5
C42—N6—C43	106.3 (3)	H64A—C64—H64B	109.5
C42—N6—Mn2	125.5 (3)	N16—C64—H64C	109.5
C43—N6—Mn2	128.1 (3)	H64A—C64—H64C	109.5
C42—N7—C44	107.9 (3)	H64B—C64—H64C	109.5
C42—N7—C45	125.6 (4)	O7—C15—C16	118.4 (7)
C44—N7—C45	126.4 (4)	O7—C15—C20	123.4 (8)
C46—N8—C47	105.6 (3)	C16—C15—C20	118.2 (5)
C46—N8—Mn3	124.4 (3)	C17—C16—C15	121.5 (6)
C47—N8—Mn3	129.9 (3)	C17—C16—H16	119.2
C46—N9—C48	107.6 (3)	C15—C16—H16	119.2
C46—N9—C49	126.7 (4)	C16—C17—C18	120.1 (6)
C48—N9—C49	125.7 (4)	C16—C17—H17	119.9
O1—C1—C2	117.0 (4)	C18—C17—H17	119.9
O1—C1—C6	123.4 (4)	C19—C18—C17	119.3 (6)
C2—C1—C6	119.6 (4)	C19—C18—H18	120.4
C3—C2—C1	120.8 (4)	C17—C18—H18	120.4
C3—C2—H2	119.6	C18—C19—C20	122.2 (6)
C1—C2—H2	119.6	C18—C19—H19	118.9
C2—C3—C4	120.4 (5)	C20—C19—H19	118.9
C2—C3—H3	119.8	C19—C20—C15	118.7 (5)
C4—C3—H3	119.8	C19—C20—C21	119.4 (7)
C5—C4—C3	119.0 (4)	C15—C20—C21	121.8 (8)
C5—C4—H4	120.5	C69—O22—H22	109.5
C3—C4—H4	120.5	O22—C69—H69A	109.5
C4—C5—C6	122.1 (4)	O22—C69—H69B	109.5
C4—C5—H5	118.9	H69A—C69—H69B	109.5
C6—C5—H5	118.9	O22—C69—H69C	109.5
C5—C6—C1	118.1 (4)	H69A—C69—H69C	109.5
C5—C6—C7	118.1 (3)	H69B—C69—H69C	109.5
C1—C6—C7	123.7 (3)	O7—C15B—C16B	120 (2)
O2—C7—N1	120.8 (4)	O7—C15B—C20B	122 (3)
O2—C7—C6	120.6 (3)	C16B—C15B—C20B	118.3 (15)
N1—C7—C6	118.6 (3)	C17B—C16B—C15B	120.7 (18)
O4—C8—C9	116.9 (4)	C17B—C16B—H16B	119.7
O4—C8—C13	123.8 (3)	C15B—C16B—H16B	119.7
C9—C8—C13	119.2 (3)	C16B—C17B—C18B	120.7 (18)
C10—C9—C8	120.1 (4)	C16B—C17B—H17B	119.7
C10—C9—H9	120.0	C18B—C17B—H17B	119.7
C8—C9—H9	120.0	C19B—C18B—C17B	119.6 (17)
C9—C10—C11	121.2 (4)	C19B—C18B—H18B	120.2
C9—C10—H10	119.4	C17B—C18B—H18B	120.2
C11—C10—H10	119.4	C18B—C19B—C20B	120.4 (17)
C12—C11—C10	119.4 (4)	C18B—C19B—H19B	119.8
C12—C11—H11	120.3	C20B—C19B—H19B	119.8
C10—C11—H11	120.3	C19B—C20B—C15B	120.3 (15)
C11—C12—C13	121.2 (4)	C19B—C20B—C21	115 (2)
C11—C12—H12	119.4	C15B—C20B—C21	125 (2)
C13—C12—H12	119.4	N17—C67—H67A	109.5
C8—C13—C12	118.8 (3)	N17—C67—H67B	109.5
C8—C13—C14	123.6 (3)	H67A—C67—H67B	109.5
C12—C13—C14	117.6 (4)	N17—C67—H67C	109.5
O5—C14—N2	120.7 (3)	H67A—C67—H67C	109.5
O5—C14—C13	119.5 (3)	H67B—C67—H67C	109.5
N2—C14—C13	119.7 (3)	C66—N17—C68	126 (5)
O8—C21—N3	120.7 (3)	C66—N17—C67	123 (5)
O8—C21—C20B	122.7 (13)	C68—N17—C67	110 (4)
N3—C21—C20B	116.3 (12)	N17—C66—H66A	109.5
O8—C21—C20	118.3 (5)	N17—C66—H66B	109.5
N3—C21—C20	121.0 (5)	H66A—C66—H66B	109.5
O10—C22—C23	116.9 (4)	N17—C66—H66C	109.5
O10—C22—C27	123.9 (4)	H66A—C66—H66C	109.5
C23—C22—C27	119.2 (4)	H66B—C66—H66C	109.5
C24—C23—C22	120.7 (5)	O23—C68—N17	129 (4)
C24—C23—H23	119.7	O23—C68—H68	115.7
C22—C23—H23	119.7	N17—C68—H68	115.7
C25—C24—C23	120.2 (4)	C50—N10—C51	105.3 (14)
C25—C24—H24	119.9	C50—N10—Mn4	125.4 (14)
C23—C24—H24	119.9	C51—N10—Mn4	128.9 (14)
C26—C25—C24	119.5 (4)	N10—C50—N11	112.0 (14)
C26—C25—H25	120.3	N10—C50—H50	124.0
C24—C25—H25	120.3	N11—C50—H50	124.0
C25—C26—C27	121.6 (5)	C50—N11—C52	107.4 (12)
C25—C26—H26	119.2	C50—N11—C53	122.2 (15)
C27—C26—H26	119.2	C52—N11—C53	130.0 (15)
C26—C27—C22	118.9 (4)	C52—C51—N10	110.3 (11)
C26—C27—C28	117.6 (4)	C52—C51—H51	124.8
C22—C27—C28	123.6 (3)	N10—C51—H51	124.8
O11—C28—N4	120.7 (4)	C51—C52—N11	104.9 (10)
O11—C28—C27	121.4 (3)	C51—C52—H52	127.5
N4—C28—C27	117.8 (4)	N11—C52—H52	127.5
O13—C29—C30	118.0 (4)	N11—C53—H53A	109.5
O13—C29—C34	124.0 (3)	N11—C53—H53B	109.5
C30—C29—C34	118.0 (4)	H53A—C53—H53B	109.5
C31—C30—C29	121.8 (4)	N11—C53—H53C	109.5
C31—C30—H30	119.1	H53A—C53—H53C	109.5
C29—C30—H30	119.1	H53B—C53—H53C	109.5
C32—C31—C30	119.9 (4)	C50B—O24—Mn4	134.1 (14)
C32—C31—H31	120.0	O24—C50B—N11B	122.5 (16)
C30—C31—H31	120.0	O24—C50B—H50B	118.7
C33—C32—C31	119.2 (4)	N11B—C50B—H50B	118.7
C33—C32—H32	120.4	C50B—N11B—C52B	120.7 (13)
C31—C32—H32	120.4	C50B—N11B—C53B	123.0 (15)
C32—C33—C34	122.2 (4)	C52B—N11B—C53B	115.4 (14)
C32—C33—H33	118.9	N11B—C52B—H52A	109.5
C34—C33—H33	118.9	N11B—C52B—H52B	109.5
C33—C34—C29	118.7 (3)	H52A—C52B—H52B	109.5
C33—C34—C35	118.8 (4)	N11B—C52B—H52C	109.5
C29—C34—C35	122.5 (4)	H52A—C52B—H52C	109.5
O14—C35—N5	121.3 (3)	H52B—C52B—H52C	109.5
O14—C35—C34	120.8 (3)	N11B—C53B—H53D	109.5
N5—C35—C34	117.9 (4)	N11B—C53B—H53E	109.5
O17—C36—O16	124.6 (4)	H53D—C53B—H53E	109.5
O17—C36—C37	115.1 (4)	N11B—C53B—H53F	109.5
O16—C36—C37	120.2 (5)	H53D—C53B—H53F	109.5
C36—C37—C38	113.5 (8)	H53E—C53B—H53F	109.5
C36—C37—C38B	108.5 (9)	C65—O21—H21	109.5
C36—C37—H37A	108.9	O21—C65—H65A	109.5
C38—C37—H37A	108.9	O21—C65—H65B	109.5
C36—C37—H37B	108.9	H65A—C65—H65B	109.5
C38—C37—H37B	108.9	O21—C65—H65C	109.5
H37A—C37—H37B	107.7	H65A—C65—H65C	109.5
C36—C37—H37C	110.0	H65B—C65—H65C	109.5
C38B—C37—H37C	110.0
N1—Mn2—O1—C1	−0.7 (3)	C30—C31—C32—C33	−0.2 (6)
N6—Mn2—O1—C1	−165.2 (3)	C31—C32—C33—C34	0.9 (6)
O14—Mn2—O1—C1	98.1 (3)	C32—C33—C34—C29	−0.9 (6)
N2—Mn3—O4—C8	23.8 (4)	C32—C33—C34—C35	−179.4 (3)
N8—Mn3—O4—C8	−160.6 (4)	O13—C29—C34—C33	179.7 (3)
O2—Mn3—O4—C8	−74.3 (4)	C30—C29—C34—C33	0.2 (5)
O19—Mn3—O4—C8	114.0 (3)	O13—C29—C34—C35	−1.8 (6)
O5—Mn4—O7—C15B	−138.2 (15)	C30—C29—C34—C35	178.6 (3)
N3—Mn4—O7—C15B	44.2 (15)	Mn2—O14—C35—N5	−1.8 (4)
O24—Mn4—O7—C15B	−48.3 (18)	Mn2—O14—C35—C34	178.9 (3)
O20—Mn4—O7—C15B	134.9 (15)	O15—N5—C35—O14	−0.6 (5)
N10—Mn4—O7—C15B	−50.2 (19)	Mn6—N5—C35—O14	175.1 (2)
O5—Mn4—O7—C15	−146.5 (5)	O15—N5—C35—C34	178.7 (3)
N3—Mn4—O7—C15	35.9 (6)	Mn6—N5—C35—C34	−5.6 (5)
O24—Mn4—O7—C15	−56.6 (11)	C33—C34—C35—O14	8.4 (5)
O20—Mn4—O7—C15	126.6 (5)	C29—C34—C35—O14	−170.1 (3)
N10—Mn4—O7—C15	−58.5 (13)	C33—C34—C35—N5	−171.0 (3)
N4—Mn5—O10—C22	−1.2 (4)	C29—C34—C35—N5	10.6 (5)
O8—Mn5—O10—C22	179.3 (4)	Mn5—O17—C36—O16	−28.2 (6)
O25—Mn5—O10—C22	88.4 (19)	Mn5—O17—C36—C37	152.5 (4)
N12—Mn5—O10—C22	88.7 (11)	Mn1—O16—C36—O17	7.5 (5)
O17—Mn5—O10—C22	−96.0 (4)	Mn1—O16—C36—C37	−173.2 (4)
N5—Mn6—O13—C29	14.7 (3)	O17—C36—C37—C38	−67.1 (8)
N14—Mn6—O13—C29	−170.8 (4)	O16—C36—C37—C38	113.5 (7)
O11—Mn6—O13—C29	−79.0 (4)	O17—C36—C37—C38B	10.6 (9)
O18—Mn6—O13—C29	97.6 (3)	O16—C36—C37—C38B	−168.7 (7)
N1—Mn2—O15—N5	94.9 (2)	Mn3—O19—C39—O18	25.4 (6)
N6—Mn2—O15—N5	−100.7 (2)	Mn3—O19—C39—C40	−154.5 (3)
O14—Mn2—O15—N5	−3.1 (2)	Mn1—O18—C39—O19	3.2 (6)
N1—Mn2—O15—Mn1	−37.90 (13)	Mn6—O18—C39—O19	−145.7 (3)
N6—Mn2—O15—Mn1	126.53 (13)	Mn1—O18—C39—C40	−176.9 (3)
O14—Mn2—O15—Mn1	−135.93 (13)	Mn6—O18—C39—C40	34.3 (6)
Mn3—O3—N1—C7	16.6 (3)	O19—C39—C40—C41	14.5 (7)
Mn1—O3—N1—C7	−132.1 (2)	O18—C39—C40—C41	−165.5 (5)
Mn3—O3—N1—Mn2	−175.13 (12)	O19—C39—C40—C41B	70.6 (9)
Mn1—O3—N1—Mn2	36.2 (3)	O18—C39—C40—C41B	−109.4 (9)
Mn4—O6—N2—C14	−8.4 (4)	C43—N6—C42—N7	−0.1 (4)
Mn1—O6—N2—C14	−178.5 (2)	Mn2—N6—C42—N7	−178.1 (3)
Mn4—O6—N2—Mn3	169.47 (15)	C44—N7—C42—N6	−0.1 (5)
Mn1—O6—N2—Mn3	−0.7 (4)	C45—N7—C42—N6	179.8 (4)
Mn5—O9—N3—C21	−8.8 (4)	C42—N6—C43—C44	0.3 (5)
Mn1—O9—N3—C21	−139.7 (3)	Mn2—N6—C43—C44	178.2 (3)
Mn5—O9—N3—Mn4	174.49 (16)	N6—C43—C44—N7	−0.3 (5)
Mn1—O9—N3—Mn4	43.6 (3)	C42—N7—C44—C43	0.2 (5)
Mn6—O12—N4—C28	−7.6 (4)	C45—N7—C44—C43	−179.6 (4)
Mn1—O12—N4—C28	−133.3 (3)	C47—N8—C46—N9	−1.0 (5)
Mn6—O12—N4—Mn5	172.78 (14)	Mn3—N8—C46—N9	−177.9 (3)
Mn1—O12—N4—Mn5	47.1 (3)	C48—N9—C46—N8	1.4 (6)
Mn2—O15—N5—C35	3.2 (4)	C49—N9—C46—N8	−177.3 (4)
Mn1—O15—N5—C35	134.9 (2)	C46—N8—C47—C48	0.3 (6)
Mn2—O15—N5—Mn6	−173.41 (13)	Mn3—N8—C47—C48	176.9 (3)
Mn1—O15—N5—Mn6	−41.7 (3)	N8—C47—C48—N9	0.5 (6)
Mn2—O1—C1—C2	−174.2 (3)	C46—N9—C48—C47	−1.1 (6)
Mn2—O1—C1—C6	5.7 (6)	C49—N9—C48—C47	177.6 (5)
O1—C1—C2—C3	179.0 (4)	C55—N12—C54—N13	−6 (4)
C6—C1—C2—C3	−0.8 (6)	Mn5—N12—C54—N13	−180 (4)
C1—C2—C3—C4	0.4 (7)	N12—C54—N13—C56	5 (5)
C2—C3—C4—C5	0.2 (7)	N12—C54—N13—C57	178 (4)
C3—C4—C5—C6	−0.3 (7)	C54—N12—C55—C56	4 (3)
C4—C5—C6—C1	−0.1 (6)	Mn5—N12—C55—C56	178 (2)
C4—C5—C6—C7	−177.7 (4)	N12—C55—C56—N13	−1 (3)
O1—C1—C6—C5	−179.1 (3)	C54—N13—C56—C55	−2 (4)
C2—C1—C6—C5	0.7 (5)	C57—N13—C56—C55	−175 (4)
O1—C1—C6—C7	−1.6 (6)	Mn5—O25—C54B—N13B	172 (9)
C2—C1—C6—C7	178.2 (3)	O25—C54B—N13B—C57B	179 (7)
Mn3—O2—C7—N1	−12.3 (4)	O25—C54B—N13B—C56B	−12 (14)
Mn3—O2—C7—C6	165.6 (3)	C59—N14—C58—N15	1.1 (4)
O3—N1—C7—O2	−1.1 (5)	Mn6—N14—C58—N15	−178.1 (2)
Mn2—N1—C7—O2	−166.7 (3)	N14—C58—N15—C60	−0.9 (4)
O3—N1—C7—C6	−179.1 (3)	N14—C58—N15—C61	−179.1 (4)
Mn2—N1—C7—C6	15.4 (5)	C58—N14—C59—C60	−0.9 (4)
C5—C6—C7—O2	−8.9 (5)	Mn6—N14—C59—C60	178.3 (3)
C1—C6—C7—O2	173.6 (3)	N14—C59—C60—N15	0.4 (5)
C5—C6—C7—N1	169.1 (3)	C58—N15—C60—C59	0.3 (4)
C1—C6—C7—N1	−8.4 (5)	C61—N15—C60—C59	178.5 (4)
Mn3—O4—C8—C9	160.8 (3)	Mn4—O20—C62—N16	177.0 (3)
Mn3—O4—C8—C13	−20.6 (6)	O20—C62—N16—C64	177.3 (4)
O4—C8—C9—C10	177.5 (4)	O20—C62—N16—C63	−1.1 (6)
C13—C8—C9—C10	−1.2 (6)	C15B—O7—C15—C16	92 (13)
C8—C9—C10—C11	1.0 (7)	Mn4—O7—C15—C16	150.3 (5)
C9—C10—C11—C12	−0.8 (7)	C15B—O7—C15—C20	−90 (13)
C10—C11—C12—C13	0.8 (7)	Mn4—O7—C15—C20	−31.9 (9)
O4—C8—C13—C12	−177.4 (4)	O7—C15—C16—C17	178.1 (7)
C9—C8—C13—C12	1.2 (6)	C20—C15—C16—C17	0.2 (10)
O4—C8—C13—C14	0.6 (6)	C15—C16—C17—C18	−1.1 (11)
C9—C8—C13—C14	179.1 (4)	C16—C17—C18—C19	1.6 (12)
C11—C12—C13—C8	−1.0 (6)	C17—C18—C19—C20	−1.1 (12)
C11—C12—C13—C14	−179.1 (4)	C18—C19—C20—C15	0.1 (10)
Mn4—O5—C14—N2	5.6 (5)	C18—C19—C20—C21	−177.7 (7)
Mn4—O5—C14—C13	−175.8 (3)	O7—C15—C20—C19	−177.5 (8)
O6—N2—C14—O5	1.6 (5)	C16—C15—C20—C19	0.3 (9)
Mn3—N2—C14—O5	−175.9 (3)	O7—C15—C20—C21	0.4 (10)
O6—N2—C14—C13	−176.9 (3)	C16—C15—C20—C21	178.1 (7)
Mn3—N2—C14—C13	5.6 (6)	O8—C21—C20—C19	14.3 (9)
C8—C13—C14—O5	−172.3 (4)	N3—C21—C20—C19	−167.4 (6)
C12—C13—C14—O5	5.7 (6)	C20B—C21—C20—C19	−109 (12)
C8—C13—C14—N2	6.2 (6)	O8—C21—C20—C15	−163.5 (5)
C12—C13—C14—N2	−175.8 (4)	N3—C21—C20—C15	14.8 (9)
Mn5—O8—C21—N3	3.9 (5)	C20B—C21—C20—C15	73 (11)
Mn5—O8—C21—C20B	−169.4 (13)	C15—O7—C15B—C16B	−94 (13)
Mn5—O8—C21—C20	−177.7 (5)	Mn4—O7—C15B—C16B	139.9 (18)
O9—N3—C21—O8	3.3 (6)	C15—O7—C15B—C20B	85 (13)
Mn4—N3—C21—O8	179.6 (3)	Mn4—O7—C15B—C20B	−41 (2)
O9—N3—C21—C20B	177.0 (13)	O7—C15B—C16B—C17B	177 (3)
Mn4—N3—C21—C20B	−6.7 (14)	C20B—C15B—C16B—C17B	−2 (4)
O9—N3—C21—C20	−175.0 (5)	C15B—C16B—C17B—C18B	4 (5)
Mn4—N3—C21—C20	1.3 (7)	C16B—C17B—C18B—C19B	−4 (5)
Mn5—O10—C22—C23	−179.0 (4)	C17B—C18B—C19B—C20B	2 (4)
Mn5—O10—C22—C27	0.0 (7)	C18B—C19B—C20B—C15B	0 (3)
O10—C22—C23—C24	179.4 (5)	C18B—C19B—C20B—C21	−179 (3)
C27—C22—C23—C24	0.3 (8)	O7—C15B—C20B—C19B	−179 (2)
C22—C23—C24—C25	−1.8 (8)	C16B—C15B—C20B—C19B	0 (2)
C23—C24—C25—C26	2.1 (9)	O7—C15B—C20B—C21	0 (2)
C24—C25—C26—C27	−0.9 (8)	C16B—C15B—C20B—C21	179 (2)
C25—C26—C27—C22	−0.6 (8)	O8—C21—C20B—C19B	17 (2)
C25—C26—C27—C28	178.3 (5)	N3—C21—C20B—C19B	−156.1 (16)
O10—C22—C27—C26	−178.1 (5)	C20—C21—C20B—C19B	78 (11)
C23—C22—C27—C26	0.9 (7)	O8—C21—C20B—C15B	−161.7 (13)
O10—C22—C27—C28	3.1 (8)	N3—C21—C20B—C15B	25 (2)
C23—C22—C27—C28	−177.9 (4)	C20—C21—C20B—C15B	−101 (12)
Mn6—O11—C28—N4	1.0 (5)	C66—N17—C68—O23	−180 (4)
Mn6—O11—C28—C27	−178.5 (3)	C67—N17—C68—O23	7 (7)
O12—N4—C28—O11	4.0 (6)	C51—N10—C50—N11	−2 (4)
Mn5—N4—C28—O11	−176.6 (3)	Mn4—N10—C50—N11	−175 (3)
O12—N4—C28—C27	−176.5 (3)	N10—C50—N11—C52	1 (3)
Mn5—N4—C28—C27	2.9 (6)	N10—C50—N11—C53	174 (3)
C26—C27—C28—O11	−3.6 (7)	C50—N10—C51—C52	2 (4)
C22—C27—C28—O11	175.2 (4)	Mn4—N10—C51—C52	175 (2)
C26—C27—C28—N4	176.8 (4)	N10—C51—C52—N11	−2 (2)
C22—C27—C28—N4	−4.4 (7)	C50—N11—C52—C51	0.6 (19)
Mn6—O13—C29—C30	165.6 (3)	C53—N11—C52—C51	−172 (2)
Mn6—O13—C29—C34	−13.9 (6)	Mn4—O24—C50B—N11B	−167 (3)
O13—C29—C30—C31	−179.1 (4)	O24—C50B—N11B—C52B	−2 (4)
C34—C29—C30—C31	0.5 (6)	O24—C50B—N11B—C53B	−171 (3)
C29—C30—C31—C32	−0.4 (6)

D—H···A	D—H	H···A	D···A	D—H···A
O21—H21···O17	0.84	2.12	2.948 (6)	170
O22—H22···O7	0.84	2.26	3.077 (7)	163
O22—H22···O20	0.84	2.37	2.887 (6)	120

Table 1

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O21—H21⋯O17	0.84	2.12	2.948 (6)	170
O22—H22⋯O7	0.84	2.26	3.077 (7)	163
O22—H22⋯O20	0.84	2.37	2.887 (6)	120