Penta-kis-(μ3-N,2-di-oxido-benzene-1-car-box-imid-ato)di-μ2-formato-penta-kis-(1H-imidazole)-methanolpenta-manganese(III)man-gan-ese(II)-methanol-water (1/3.36/0.65).

The title compound, [Mn6(C7H4NO3)5(CHO2)2(C3H4N2)5(CH3OH)]·3.36CH3OH·0.65H2O, or Mn(II)(O2CH)2[15-MCMn(III)N(shi)-5](Im)5(MeOH)·3.36MeOH·0.65H2O (where MC is metallacrown, shi(3-) is salicyl-hydroximate, Im is imidazole and MeOH is methanol), contains five Mn(III) ions as members of the metallacrown ring and an Mn(II) atom bound in the central cavity. The central Mn(II) atom is seven-coordinate with a geometry best described as between face-capped trigonal-prismatic and face-capped octa-hedral. Three Mn(III) ions of the metallacrown ring are six-coordinate with distorted octa-hedral geometries. Of these six-coordinate Mn(III) ions, two have mirror-plane configurations, while the other has a Δ absolute stereoconfiguration. The remaining two Mn(III) ions have a coordination number of five with a distorted square-pyramidal geometry. The five imidazole ligands are bound to five different Mn(III) ions. Disorder is observed for one of the coordinating imidazole ligands, as the imidazole ligand is disordered over two alternative mutually exclusive positions in a ratio of 0.672 (9) to 0.328 (9). The inter-stitial voids between the main mol-ecules that constitute the structure are mostly filled with methanol mol-ecules that form hydrogen-bonded chains. Some of the sites of the non-coordinated methanol mol-ecules are not fully occupied, with the remainder of the volume either empty or taken up by ill-defined close to amorphous content. One site was refined as being taken up by either two or one methanol mol-ecules, with an occupancy ratio of 0.628 (5) to 0.343 (5). This disorder might thus be correlated with the disorder of the imidazole ring (an N-H⋯O hydrogen bond between the major moieties of the imidazole and the methanol mol-ecules is observed). On the other side of the disordered imidazole ring the chain of partially occupied methanol mol-ecules originates that extends via O-H⋯O hydrogen bonds to the metal-coordinated methanol mol-ecule. The three partially occupied methanol mol-ecules were refined to be disordered with two water mol-ecules to take two residual electron density peaks into account (the exact nature of these weak residual electron density peaks cannot be deduced from the X-ray diffraction data alone, the assignment as water is tentative). The occupancy rate for the methanol mol-ecules refined to 0.480 (7). The occupancy rate of the two water mol-ecules refined to 0.34 (1) and 0.31 (2) for each site.

Related literature

For a general review of metallacrowns, see: Mezei et al. (2007 ▶). For related Mn(II)[15-MCMn(III)N(shi)-5)] structures and related synthetic procedures, see: Kessissoglou et al. (1994 ▶); Dendrinou-Samara et al. (2001 ▶, 2002 ▶, 2005 ▶); Emerich et al. (2010 ▶); Tigyer et al. (2011 ▶). For an explanation on how to calculate τ, see: Addison et al. (1984 ▶). For an explanation on how to calculate the s/h ratio, see: Stiefel & Brown (1972 ▶).

Experimental

Crystal data

[Mn6(C7H4NO3)5(CHO2)2(C3H4N2)5(CH4O)]·3.36CH4O·0.65H2O

M = 1662.43

Monoclinic,

a = 13.2053 (12) Å

b = 24.621 (2) Å

c = 21.491 (2) Å

β = 101.861 (1)°

V = 6838.0 (11) Å3

Z = 4

Mo Kα radiation

μ = 1.16 mm−1

T = 100 K

0.45 × 0.38 × 0.25 mm

Data collection

Bruker SMART APEX CCD diffractometer

Absorption correction: multi-scan (TWINABS; Sheldrick, 2009 ▶) T min = 0.619, T max = 0.746

87486 measured reflections

17626 independent reflections

14038 reflections with I > 2σ(I)

R int = 0.044

Refinement

R[F 2 > 2σ(F 2)] = 0.049

wR(F 2) = 0.140

S = 1.05

17626 reflections

1006 parameters

26 restraints

H atoms treated by a mixture of independent and constrained refinement

Δρmax = 2.17 e Å−3

Δρmin = −0.59 e Å−3

Data collection: APEX2 (Bruker, 2012 ▶); cell refinement: SAINT (Bruker, 2012 ▶) and CELL_NOW (Sheldrick, 2008b ▶); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008a ▶); program(s) used to refine structure: SHELXL2012 (Sheldrick, 2012 ▶), SHELXLE (Hübschle et al., 2011 ▶); molecular graphics: Mercury (Macrae et al., 2006 ▶) and ORTEP-3 for Windows (Farrugia, 2012) ▶; software used to prepare material for publication: publCIF (Westrip, 2010 ▶).

Click here for additional data file.

Crystal structure: contains datablock(s) I, global. DOI: 10.1107/S1600536812047228/pk2457sup1.cif

Click here for additional data file.

Structure factors: contains datablock(s) I. DOI: 10.1107/S1600536812047228/pk2457Isup2.hkl

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

[Mn6(C7H4NO3)5(CHO2)2(C3H4N2)5(CH4O)]·3.36CH4O·0.65H2O	F(000) = 3384.9
Mr = 1662.43	Dx = 1.615 Mg m−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71073 Å
a = 13.2053 (12) Å	Cell parameters from 2337 reflections
b = 24.621 (2) Å	θ = 2.3–24.6°
c = 21.491 (2) Å	µ = 1.16 mm−1
β = 101.861 (1)°	T = 100 K
V = 6838.0 (11) Å3	Fragment, black
Z = 4	0.45 × 0.38 × 0.25 mm

Bruker SMART APEX CCD diffractometer	17626 independent reflections
Radiation source: sealed tube	14038 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.044
φ and ω scans	θmax = 28.8°, θmin = 1.6°
Absorption correction: multi-scan (TWINABS; Sheldrick, 2009)	h = −17→17
Tmin = 0.619, Tmax = 0.746	k = −33→33
87486 measured reflections	l = −29→29

Refinement on F2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.049	Hydrogen site location: difference Fourier map
wR(F2) = 0.140	H atoms treated by a mixture of independent and constrained refinement
S = 1.05	w = 1/[σ2(Fo2) + (0.0719P)2 + 12.0988P] where P = (Fo2 + 2Fc2)/3
17626 reflections	(Δ/σ)max = 0.001
1006 parameters	Δρmax = 2.17 e Å−3
26 restraints	Δρmin = −0.59 e Å−3

Experimental. FT–IR bands (KBr pellet, cm-1): 1597(s), 1569(s), 1498(s), 1436(m), 1387(m), 1317(m), 1257(m), 1244(m), 1145(w), 1100(w), 1065(m), 1021(w), 927(m), 861(m), 756(m), 679(m), 648(m), 611(m), 576(w) and 471(w).

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)
C1	0.8891 (2)	0.63065 (12)	0.35278 (13)	0.0229 (6)
C2	0.9638 (2)	0.62374 (13)	0.41336 (14)	0.0267 (6)
C3	1.0536 (2)	0.65587 (16)	0.42408 (16)	0.0350 (7)
H3	1.0637	0.6814	0.3927	0.042*
C4	1.1280 (3)	0.65093 (18)	0.47991 (17)	0.0416 (9)
H4	1.1884	0.6729	0.4869	0.050*
C5	1.1126 (3)	0.61337 (16)	0.52527 (16)	0.0379 (8)
H5	1.1640	0.6090	0.5630	0.045*
C6	1.0240 (3)	0.58227 (15)	0.51651 (15)	0.0334 (7)
H6	1.0146	0.5573	0.5486	0.040*
C7	0.9473 (2)	0.58698 (13)	0.46063 (14)	0.0266 (6)
C8	0.7939 (2)	0.45047 (12)	0.30564 (13)	0.0227 (6)
C10	0.9389 (3)	0.38975 (15)	0.29828 (16)	0.0327 (7)
H10	0.9786	0.4095	0.3328	0.039*
C11	0.9849 (3)	0.34801 (15)	0.27189 (18)	0.0380 (8)
H11	1.0555	0.3393	0.2878	0.046*
C12	0.9274 (3)	0.31891 (14)	0.22206 (17)	0.0352 (7)
H12	0.9589	0.2904	0.2031	0.042*
C13	0.8238 (3)	0.33118 (13)	0.19956 (15)	0.0309 (7)
H13	0.7845	0.3104	0.1658	0.037*
C14	0.7766 (2)	0.37371 (12)	0.22588 (14)	0.0257 (6)
C15	0.4263 (2)	0.43909 (12)	0.28414 (13)	0.0222 (5)
C16	0.3500 (2)	0.42548 (12)	0.32361 (13)	0.0248 (6)
C17	0.3641 (3)	0.37713 (13)	0.35851 (15)	0.0305 (7)
H17	0.4221	0.3548	0.3567	0.037*
C18	0.2950 (3)	0.36120 (14)	0.39581 (16)	0.0374 (8)
H18	0.3060	0.3286	0.4198	0.045*
C19	0.2100 (3)	0.39356 (15)	0.39743 (17)	0.0378 (8)
H19	0.1617	0.3827	0.4223	0.045*
C20	0.1943 (3)	0.44126 (14)	0.36356 (16)	0.0328 (7)
H20	0.1347	0.4626	0.3647	0.039*
C21	0.2655 (2)	0.45898 (13)	0.32717 (14)	0.0265 (6)
C22	0.3082 (2)	0.56798 (11)	0.12815 (14)	0.0223 (5)
O21	0.8131 (3)	0.93158 (15)	0.33972 (19)	0.0344 (10)	0.628 (5)
H21	0.7774	0.9601	0.3368	0.052*	0.628 (5)
C52	0.9110 (5)	0.9431 (3)	0.3220 (3)	0.0410 (15)	0.628 (5)
H52A	0.8982	0.9597	0.2797	0.061*	0.628 (5)
H52B	0.9497	0.9092	0.3214	0.061*	0.628 (5)
H52C	0.9512	0.9681	0.3530	0.061*	0.628 (5)
O24	0.8778 (4)	0.8676 (2)	0.4488 (2)	0.0647 (17)	0.628 (5)
H24A	0.8674	0.8944	0.4242	0.097*	0.628 (5)
C55	0.9450 (5)	0.8320 (3)	0.4285 (3)	0.0526 (18)	0.628 (5)
H55A	0.9092	0.8136	0.3897	0.079*	0.628 (5)
H55B	0.9690	0.8050	0.4617	0.079*	0.628 (5)
H55C	1.0044	0.8522	0.4195	0.079*	0.628 (5)
O21B	0.9130 (9)	0.9711 (8)	0.3556 (8)	0.119 (7)	0.343 (14)
H21A	0.9383	0.9677	0.3227	0.179*	0.343 (14)
H21B	0.8999	0.9389	0.3658	0.179*	0.343 (14)
O22B	1.011 (2)	0.9039 (13)	0.6068 (17)	0.202 (16)	0.312 (18)
H22B	0.9595	0.9097	0.5771	0.303*	0.312 (18)
H22C	1.0267	0.9338	0.6254	0.303*	0.312 (18)
C23	0.2719 (2)	0.56834 (12)	0.05786 (14)	0.0245 (6)
C24	0.1996 (3)	0.52789 (13)	0.03172 (16)	0.0317 (7)
H24	0.1796	0.5013	0.0589	0.038*
O23B	0.3617 (5)	0.7457 (3)	0.4810 (3)	0.0413 (16)	0.480 (7)
H23B	0.3687	0.7736	0.5040	0.062*	0.480 (7)
C54B	0.4202 (8)	0.7015 (4)	0.5154 (5)	0.050 (2)	0.480 (7)
H54D	0.4912	0.7135	0.5325	0.075*	0.480 (7)
H54E	0.4212	0.6708	0.4866	0.075*	0.480 (7)
H54F	0.3877	0.6903	0.5505	0.075*	0.480 (7)
O25B	0.4553 (6)	0.7510 (3)	0.3859 (4)	0.065 (2)	0.480 (7)
H25A	0.4473	0.7365	0.4199	0.097*	0.480 (7)
C56	0.3895 (7)	0.7252 (3)	0.3334 (4)	0.048 (2)	0.480 (7)
H56A	0.3455	0.6986	0.3492	0.071*	0.480 (7)
H56B	0.4318	0.7066	0.3074	0.071*	0.480 (7)
H56C	0.3460	0.7525	0.3076	0.071*	0.480 (7)
C54	0.4111 (13)	0.7231 (5)	0.4600 (9)	0.116 (6)	0.520 (7)
H54A	0.4824	0.7270	0.4543	0.175*	0.520 (7)
H54B	0.3760	0.6949	0.4313	0.175*	0.520 (7)
H54C	0.4114	0.7128	0.5041	0.175*	0.520 (7)
O23	0.3626 (16)	0.7688 (4)	0.4472 (5)	0.169 (8)	0.520 (7)
H23	0.3408	0.7793	0.4791	0.254*	0.520 (7)
C25	0.1573 (3)	0.52635 (15)	−0.03309 (17)	0.0373 (8)
H25	0.1104	0.4983	−0.0503	0.045*
C26	0.1837 (3)	0.56553 (15)	−0.07169 (16)	0.0359 (7)
H26	0.1535	0.5652	−0.1158	0.043*
C27	0.2536 (3)	0.60559 (15)	−0.04741 (16)	0.0343 (7)
H27	0.2708	0.6325	−0.0751	0.041*
C28	0.3000 (2)	0.60729 (13)	0.01746 (14)	0.0263 (6)
C29	0.6614 (2)	0.68927 (11)	0.11018 (13)	0.0208 (5)
C30	0.7473 (2)	0.71630 (12)	0.08805 (14)	0.0239 (6)
C31	0.7312 (3)	0.73208 (13)	0.02375 (15)	0.0306 (7)
H31	0.6674	0.7237	−0.0040	0.037*
C32	0.8064 (3)	0.75950 (15)	0.00036 (16)	0.0367 (8)
H32	0.7943	0.7699	−0.0431	0.044*
C33	0.8997 (3)	0.77191 (14)	0.04061 (17)	0.0343 (7)
H33	0.9518	0.7906	0.0246	0.041*
C34	0.9172 (2)	0.75726 (13)	0.10377 (16)	0.0301 (6)
H34	0.9815	0.7661	0.1308	0.036*
C35	0.8418 (2)	0.72948 (12)	0.12913 (14)	0.0248 (6)
N6	0.7275 (2)	0.73654 (11)	0.28385 (13)	0.0314 (6)	0.672 (9)
C36	0.6610 (9)	0.7253 (3)	0.3220 (5)	0.0346 (15)	0.672 (9)
H36	0.6432	0.6900	0.3339	0.042*	0.672 (9)
N7	0.6237 (5)	0.7725 (3)	0.3405 (2)	0.0440 (14)	0.672 (9)
H7	0.5787	0.7760	0.3653	0.053*	0.672 (9)
C37	0.6696 (7)	0.8142 (3)	0.3131 (4)	0.051 (2)	0.672 (9)
H37	0.6568	0.8519	0.3165	0.061*	0.672 (9)
C38	0.736 (2)	0.7913 (5)	0.2808 (13)	0.0445 (19)	0.672 (9)
H38	0.7812	0.8104	0.2594	0.053*	0.672 (9)
N6B	0.7275 (2)	0.73654 (11)	0.28385 (13)	0.0314 (6)	0.328 (9)
C36B	0.750 (5)	0.7894 (9)	0.272 (3)	0.0445 (19)	0.328 (9)
H36B	0.7867	0.7997	0.2406	0.053*	0.328 (9)
N7B	0.7145 (13)	0.8253 (6)	0.3100 (8)	0.051 (2)	0.328 (9)
H7B	0.7253	0.8606	0.3126	0.061*	0.328 (9)
C37B	0.6587 (13)	0.7946 (6)	0.3431 (7)	0.0440 (14)	0.328 (9)
H37B	0.6219	0.8080	0.3735	0.053*	0.328 (9)
C38B	0.664 (2)	0.7411 (7)	0.3257 (12)	0.0346 (15)	0.328 (9)
H38B	0.6283	0.7119	0.3407	0.042*	0.328 (9)
C39	0.7138 (3)	0.48765 (14)	0.50398 (15)	0.0328 (7)
H39	0.7737	0.5027	0.5305	0.039*
C40	0.5695 (3)	0.4435 (2)	0.47325 (18)	0.0531 (12)
H40	0.5095	0.4223	0.4733	0.064*
C41	0.5979 (3)	0.4661 (2)	0.42223 (17)	0.0500 (11)
H41	0.5607	0.4631	0.3796	0.060*
C42	0.5134 (2)	0.37829 (13)	0.09220 (14)	0.0274 (6)
H42	0.5728	0.3556	0.0993	0.033*
C43	0.3672 (3)	0.41483 (15)	0.04707 (16)	0.0378 (8)
H43	0.3053	0.4228	0.0172	0.045*
C44	0.4023 (3)	0.44043 (14)	0.10313 (16)	0.0342 (7)
H44	0.3687	0.4694	0.1199	0.041*
C45	0.1423 (3)	0.61267 (16)	0.2780 (2)	0.0441 (9)
H45	0.1161	0.5827	0.2976	0.053*
C46	0.1524 (4)	0.69199 (19)	0.2355 (2)	0.0591 (12)
H46	0.1361	0.7277	0.2197	0.071*
C47	0.2395 (3)	0.66375 (17)	0.2345 (3)	0.0563 (12)
H47	0.2964	0.6764	0.2178	0.068*
C48	0.4669 (3)	0.76009 (13)	0.17921 (16)	0.0313 (7)
H48	0.5376	0.7547	0.1986	0.038*
C49	0.3140 (3)	0.79703 (16)	0.1512 (2)	0.0504 (10)
H49	0.2574	0.8216	0.1470	0.060*
C50	0.3134 (3)	0.74740 (15)	0.1248 (2)	0.0431 (9)
H50	0.2554	0.7310	0.0979	0.052*
C51	0.8901 (3)	0.54796 (15)	0.20866 (19)	0.0395 (8)
H51A	0.8270	0.5284	0.1891	0.059*
H51B	0.9013	0.5448	0.2550	0.059*
H51C	0.9493	0.5323	0.1940	0.059*
O22	0.9303 (4)	0.8901 (2)	0.5765 (2)	0.0440 (12)	0.628 (5)
H22A	0.9027	0.8919	0.5377	0.066*	0.628 (5)
C53	1.0359 (6)	0.8776 (4)	0.5832 (4)	0.056 (2)	0.628 (5)
H53A	1.0468	0.8390	0.5932	0.084*	0.628 (5)
H53B	1.0764	0.8994	0.6177	0.084*	0.628 (5)
H53C	1.0580	0.8858	0.5434	0.084*	0.628 (5)
C77	0.6028 (2)	0.53445 (12)	0.10639 (14)	0.0242 (6)
H77	0.6232	0.5079	0.0793	0.029*
C79	0.5060 (2)	0.59516 (13)	0.37450 (14)	0.0277 (6)
H79	0.5272	0.6060	0.4176	0.033*
N1	0.80399 (18)	0.60208 (10)	0.34002 (11)	0.0217 (5)
N2	0.69836 (19)	0.46630 (10)	0.28295 (11)	0.0213 (5)
N3	0.42489 (18)	0.48870 (10)	0.26086 (11)	0.0207 (5)
N4	0.38732 (17)	0.59966 (9)	0.15326 (10)	0.0185 (4)
N5	0.67536 (17)	0.66868 (10)	0.16729 (11)	0.0200 (4)
N8	0.6888 (2)	0.49410 (11)	0.44156 (12)	0.0270 (5)
N9	0.6439 (2)	0.45729 (12)	0.52472 (12)	0.0331 (6)
H9	0.6456	0.4478	0.5644	0.040*
C9	0.8358 (2)	0.40383 (12)	0.27589 (14)	0.0246 (6)
N10	0.49506 (19)	0.41718 (10)	0.13155 (11)	0.0224 (5)
N11	0.4364 (2)	0.37593 (12)	0.04158 (12)	0.0312 (6)
H11A	0.4316	0.3528	0.0098	0.037*
N12	0.2325 (2)	0.61383 (11)	0.26148 (13)	0.0288 (5)
N13	0.0931 (2)	0.65925 (14)	0.2635 (2)	0.0513 (9)
H13A	0.0318	0.6675	0.2709	0.062*
N14	0.4091 (2)	0.72421 (10)	0.14255 (13)	0.0265 (5)
N15	0.4130 (3)	0.80504 (12)	0.18542 (15)	0.0411 (7)
H15	0.4365	0.8343	0.2073	0.049*
O1	0.74153 (15)	0.61515 (8)	0.28045 (9)	0.0213 (4)
O2	0.90941 (15)	0.66591 (9)	0.31135 (10)	0.0253 (4)
O3	0.86226 (17)	0.55681 (10)	0.45636 (10)	0.0300 (5)
O4	0.67127 (15)	0.51340 (8)	0.31239 (9)	0.0212 (4)
O5	0.85109 (16)	0.47592 (9)	0.35204 (10)	0.0268 (4)
O6	0.67632 (17)	0.38320 (9)	0.20187 (11)	0.0299 (5)
O7	0.49745 (15)	0.49752 (8)	0.22320 (9)	0.0201 (4)
O8	0.49295 (16)	0.40416 (8)	0.27295 (10)	0.0249 (4)
O9	0.24548 (16)	0.50657 (9)	0.29765 (11)	0.0290 (5)
O10	0.41738 (14)	0.59720 (8)	0.22028 (9)	0.0187 (4)
O11	0.26424 (16)	0.53760 (9)	0.16274 (10)	0.0263 (4)
O12	0.36874 (16)	0.64722 (9)	0.03760 (10)	0.0267 (4)
O13	0.58379 (14)	0.64878 (8)	0.18359 (9)	0.0179 (4)
O14	0.57102 (15)	0.68663 (8)	0.07192 (9)	0.0211 (4)
O15	0.86388 (16)	0.71894 (9)	0.19178 (10)	0.0290 (5)
O16	0.57211 (16)	0.60067 (9)	0.34087 (9)	0.0256 (4)
O17	0.41548 (16)	0.57726 (9)	0.35890 (10)	0.0266 (4)
O18	0.63380 (15)	0.52696 (8)	0.16619 (9)	0.0220 (4)
O19	0.54934 (17)	0.57240 (8)	0.07982 (10)	0.0256 (4)
O20	0.87965 (19)	0.60394 (10)	0.19089 (12)	0.0349 (5)
H20A	0.902 (3)	0.6023 (19)	0.1569 (14)	0.052*
Mn1	0.58751 (3)	0.57528 (2)	0.24447 (2)	0.01690 (9)
Mn2	0.79807 (3)	0.67029 (2)	0.23644 (2)	0.02070 (10)
Mn3	0.76730 (3)	0.53645 (2)	0.38493 (2)	0.02250 (10)
Mn4	0.58914 (3)	0.43996 (2)	0.21334 (2)	0.01998 (10)
Mn5	0.33219 (3)	0.55126 (2)	0.26207 (2)	0.02037 (10)
Mn6	0.47204 (3)	0.64620 (2)	0.11103 (2)	0.01828 (9)

	U11	U22	U33	U12	U13	U23
C1	0.0175 (13)	0.0322 (15)	0.0182 (13)	0.0018 (11)	0.0021 (10)	−0.0010 (11)
C2	0.0208 (14)	0.0361 (16)	0.0209 (14)	0.0006 (12)	−0.0012 (11)	−0.0040 (12)
C3	0.0219 (15)	0.052 (2)	0.0289 (16)	−0.0081 (14)	−0.0004 (12)	0.0002 (15)
C4	0.0224 (16)	0.064 (2)	0.0341 (18)	−0.0058 (15)	−0.0038 (14)	−0.0013 (17)
C5	0.0257 (16)	0.055 (2)	0.0269 (16)	0.0046 (15)	−0.0091 (13)	−0.0030 (15)
C6	0.0318 (17)	0.0432 (19)	0.0213 (15)	0.0053 (14)	−0.0040 (12)	−0.0016 (13)
C7	0.0237 (14)	0.0331 (16)	0.0202 (13)	0.0027 (12)	−0.0016 (11)	−0.0031 (11)
C8	0.0254 (14)	0.0254 (14)	0.0170 (12)	0.0012 (11)	0.0034 (11)	0.0068 (10)
C10	0.0270 (16)	0.0402 (18)	0.0302 (16)	0.0050 (13)	0.0046 (13)	0.0060 (13)
C11	0.0273 (16)	0.044 (2)	0.044 (2)	0.0131 (14)	0.0094 (14)	0.0084 (16)
C12	0.0368 (18)	0.0318 (16)	0.0402 (18)	0.0115 (14)	0.0153 (15)	0.0069 (14)
C13	0.0390 (18)	0.0278 (15)	0.0267 (15)	0.0068 (13)	0.0089 (13)	0.0045 (12)
C14	0.0279 (15)	0.0251 (14)	0.0243 (14)	0.0050 (11)	0.0056 (12)	0.0084 (11)
C15	0.0231 (14)	0.0238 (13)	0.0179 (13)	−0.0052 (11)	0.0002 (10)	−0.0011 (10)
C16	0.0289 (15)	0.0268 (14)	0.0189 (13)	−0.0088 (11)	0.0053 (11)	−0.0019 (11)
C17	0.0435 (18)	0.0258 (15)	0.0229 (14)	−0.0076 (13)	0.0083 (13)	−0.0017 (12)
C18	0.056 (2)	0.0292 (16)	0.0303 (16)	−0.0118 (15)	0.0173 (16)	0.0022 (13)
C19	0.048 (2)	0.0385 (18)	0.0325 (17)	−0.0156 (16)	0.0212 (16)	−0.0041 (14)
C20	0.0333 (17)	0.0371 (17)	0.0304 (16)	−0.0118 (14)	0.0123 (13)	−0.0075 (13)
C21	0.0283 (15)	0.0285 (15)	0.0228 (14)	−0.0107 (12)	0.0055 (12)	−0.0037 (11)
C22	0.0199 (13)	0.0215 (13)	0.0235 (14)	0.0005 (10)	−0.0002 (11)	−0.0012 (10)
O21	0.041 (2)	0.0267 (19)	0.038 (2)	0.0068 (15)	0.0150 (17)	0.0048 (15)
C52	0.028 (3)	0.052 (4)	0.038 (3)	0.012 (3)	−0.004 (2)	0.000 (3)
O24	0.069 (3)	0.091 (4)	0.037 (3)	0.039 (3)	0.020 (2)	0.023 (3)
C55	0.045 (4)	0.067 (5)	0.046 (4)	0.003 (3)	0.010 (3)	0.014 (3)
O21B	0.046 (7)	0.190 (16)	0.113 (12)	0.040 (9)	−0.004 (7)	0.046 (10)
O22B	0.21 (2)	0.19 (2)	0.23 (2)	−0.015 (15)	0.097 (17)	0.093 (15)
C23	0.0221 (14)	0.0261 (14)	0.0217 (14)	−0.0014 (11)	−0.0039 (11)	−0.0025 (11)
C24	0.0312 (16)	0.0289 (16)	0.0309 (16)	−0.0066 (13)	−0.0027 (13)	0.0006 (13)
O23B	0.046 (3)	0.039 (3)	0.040 (3)	−0.001 (3)	0.011 (3)	−0.013 (3)
C54B	0.069 (6)	0.038 (4)	0.046 (5)	0.009 (4)	0.019 (4)	−0.009 (4)
O25B	0.076 (5)	0.058 (4)	0.069 (5)	−0.033 (4)	0.034 (4)	−0.021 (3)
C56	0.055 (5)	0.037 (4)	0.052 (5)	0.009 (4)	0.013 (4)	0.000 (4)
C54	0.151 (14)	0.059 (8)	0.161 (16)	−0.009 (8)	0.085 (13)	−0.047 (9)
O23	0.39 (2)	0.051 (5)	0.050 (5)	−0.010 (8)	−0.004 (8)	−0.007 (4)
C25	0.0347 (18)	0.0390 (18)	0.0322 (17)	−0.0076 (14)	−0.0071 (14)	−0.0085 (14)
C26	0.0322 (17)	0.047 (2)	0.0237 (15)	−0.0032 (14)	−0.0062 (13)	−0.0023 (14)
C27	0.0291 (16)	0.046 (2)	0.0249 (15)	−0.0046 (14)	−0.0018 (13)	0.0058 (14)
C28	0.0211 (14)	0.0294 (15)	0.0251 (14)	−0.0020 (11)	−0.0030 (11)	−0.0013 (11)
C29	0.0248 (14)	0.0171 (12)	0.0199 (13)	−0.0029 (10)	0.0029 (11)	−0.0028 (10)
C30	0.0260 (14)	0.0222 (13)	0.0248 (14)	−0.0044 (11)	0.0083 (11)	0.0005 (11)
C31	0.0357 (17)	0.0317 (16)	0.0240 (15)	−0.0088 (13)	0.0053 (13)	−0.0007 (12)
C32	0.0438 (19)	0.0414 (19)	0.0261 (15)	−0.0117 (15)	0.0098 (14)	0.0028 (14)
C33	0.0352 (17)	0.0315 (16)	0.0399 (18)	−0.0098 (13)	0.0164 (15)	0.0018 (14)
C34	0.0278 (15)	0.0276 (15)	0.0351 (17)	−0.0063 (12)	0.0066 (13)	−0.0025 (13)
C35	0.0263 (14)	0.0223 (13)	0.0260 (14)	−0.0034 (11)	0.0063 (11)	0.0014 (11)
N6	0.0257 (13)	0.0321 (14)	0.0331 (14)	0.0002 (11)	−0.0015 (11)	−0.0084 (11)
C36	0.041 (2)	0.032 (5)	0.027 (2)	0.011 (4)	−0.0014 (18)	−0.012 (4)
N7	0.054 (4)	0.037 (3)	0.037 (2)	0.011 (2)	−0.001 (2)	−0.014 (2)
C37	0.065 (6)	0.032 (4)	0.050 (3)	0.011 (4)	0.001 (5)	−0.002 (3)
C38	0.058 (9)	0.027 (2)	0.042 (7)	0.007 (3)	−0.003 (3)	−0.008 (2)
N6B	0.0257 (13)	0.0321 (14)	0.0331 (14)	0.0002 (11)	−0.0015 (11)	−0.0084 (11)
C36B	0.058 (9)	0.027 (2)	0.042 (7)	0.007 (3)	−0.003 (3)	−0.008 (2)
N7B	0.065 (6)	0.032 (4)	0.050 (3)	0.011 (4)	0.001 (5)	−0.002 (3)
C37B	0.054 (4)	0.037 (3)	0.037 (2)	0.011 (2)	−0.001 (2)	−0.014 (2)
C38B	0.041 (2)	0.032 (5)	0.027 (2)	0.011 (4)	−0.0014 (18)	−0.012 (4)
C39	0.0400 (18)	0.0379 (18)	0.0190 (14)	−0.0064 (14)	0.0025 (13)	0.0005 (12)
C40	0.052 (2)	0.080 (3)	0.0252 (17)	−0.032 (2)	0.0042 (16)	0.0047 (18)
C41	0.039 (2)	0.085 (3)	0.0214 (16)	−0.029 (2)	−0.0032 (14)	0.0083 (18)
C42	0.0304 (15)	0.0290 (15)	0.0234 (14)	−0.0019 (12)	0.0064 (12)	−0.0039 (11)
C43	0.0412 (19)	0.0419 (19)	0.0253 (16)	0.0053 (15)	−0.0050 (14)	−0.0024 (14)
C44	0.0316 (17)	0.0359 (17)	0.0310 (17)	0.0066 (13)	−0.0035 (13)	−0.0044 (13)
C45	0.0267 (17)	0.042 (2)	0.067 (3)	−0.0017 (15)	0.0192 (17)	−0.0076 (18)
C46	0.056 (3)	0.050 (2)	0.077 (3)	0.028 (2)	0.026 (2)	0.011 (2)
C47	0.045 (2)	0.044 (2)	0.092 (4)	0.0194 (18)	0.041 (2)	0.020 (2)
C48	0.0319 (16)	0.0258 (15)	0.0340 (17)	0.0005 (12)	0.0015 (13)	−0.0023 (12)
C49	0.046 (2)	0.0341 (19)	0.066 (3)	0.0153 (17)	0.002 (2)	−0.0056 (18)
C50	0.0294 (17)	0.0308 (17)	0.062 (2)	0.0076 (14)	−0.0075 (16)	−0.0078 (16)
C51	0.0338 (18)	0.0398 (19)	0.045 (2)	−0.0001 (15)	0.0084 (15)	−0.0060 (16)
O22	0.046 (3)	0.057 (3)	0.034 (2)	0.007 (2)	0.0199 (19)	0.0097 (19)
C53	0.041 (4)	0.063 (5)	0.076 (5)	−0.019 (3)	0.038 (4)	−0.020 (4)
C77	0.0301 (15)	0.0234 (14)	0.0204 (13)	0.0035 (11)	0.0082 (11)	−0.0001 (11)
C79	0.0269 (15)	0.0352 (16)	0.0217 (14)	−0.0004 (12)	0.0064 (12)	−0.0051 (12)
N1	0.0171 (11)	0.0316 (13)	0.0139 (10)	0.0005 (9)	−0.0023 (8)	0.0007 (9)
N2	0.0238 (12)	0.0218 (11)	0.0174 (11)	0.0017 (9)	0.0025 (9)	0.0013 (9)
N3	0.0203 (11)	0.0243 (12)	0.0183 (11)	−0.0018 (9)	0.0057 (9)	−0.0004 (9)
N4	0.0182 (11)	0.0195 (11)	0.0157 (10)	−0.0008 (8)	−0.0016 (8)	0.0005 (8)
N5	0.0154 (10)	0.0229 (11)	0.0211 (11)	−0.0050 (8)	0.0028 (9)	0.0005 (9)
N8	0.0295 (13)	0.0316 (13)	0.0184 (11)	−0.0020 (10)	0.0017 (10)	0.0015 (10)
N9	0.0380 (15)	0.0424 (16)	0.0180 (12)	−0.0051 (12)	0.0034 (11)	0.0035 (11)
C9	0.0261 (14)	0.0266 (14)	0.0215 (13)	0.0057 (11)	0.0057 (11)	0.0077 (11)
N10	0.0239 (12)	0.0223 (11)	0.0194 (11)	−0.0016 (9)	0.0007 (9)	0.0001 (9)
N11	0.0385 (15)	0.0346 (14)	0.0198 (12)	−0.0057 (12)	0.0046 (11)	−0.0054 (10)
N12	0.0207 (12)	0.0332 (14)	0.0337 (14)	−0.0001 (10)	0.0084 (10)	−0.0022 (11)
N13	0.0242 (15)	0.050 (2)	0.083 (3)	0.0061 (13)	0.0168 (16)	−0.0130 (18)
N14	0.0245 (12)	0.0215 (12)	0.0317 (13)	0.0007 (9)	0.0019 (10)	−0.0014 (10)
N15	0.0501 (19)	0.0269 (14)	0.0430 (17)	0.0047 (13)	0.0014 (14)	−0.0084 (12)
O1	0.0176 (9)	0.0290 (10)	0.0148 (9)	−0.0039 (8)	−0.0023 (7)	0.0028 (7)
O2	0.0170 (9)	0.0375 (12)	0.0198 (10)	−0.0042 (8)	0.0003 (8)	0.0019 (8)
O3	0.0309 (11)	0.0394 (12)	0.0158 (9)	−0.0061 (9)	−0.0042 (8)	0.0013 (9)
O4	0.0225 (10)	0.0238 (10)	0.0157 (9)	0.0028 (8)	0.0001 (7)	−0.0005 (7)
O5	0.0219 (10)	0.0329 (11)	0.0227 (10)	0.0036 (8)	−0.0024 (8)	0.0013 (8)
O6	0.0284 (11)	0.0270 (11)	0.0314 (11)	0.0069 (9)	−0.0009 (9)	−0.0071 (9)
O7	0.0190 (9)	0.0207 (9)	0.0211 (9)	−0.0005 (7)	0.0052 (7)	0.0014 (7)
O8	0.0298 (11)	0.0219 (10)	0.0230 (10)	−0.0024 (8)	0.0054 (8)	0.0018 (8)
O9	0.0233 (10)	0.0305 (11)	0.0355 (12)	−0.0039 (9)	0.0114 (9)	0.0047 (9)
O10	0.0171 (9)	0.0226 (9)	0.0154 (9)	−0.0015 (7)	0.0014 (7)	−0.0006 (7)
O11	0.0244 (10)	0.0285 (11)	0.0240 (10)	−0.0084 (8)	0.0003 (8)	0.0005 (8)
O12	0.0249 (10)	0.0289 (11)	0.0220 (10)	−0.0051 (8)	−0.0050 (8)	0.0061 (8)
O13	0.0149 (9)	0.0218 (9)	0.0165 (9)	−0.0030 (7)	0.0022 (7)	0.0023 (7)
O14	0.0222 (10)	0.0215 (9)	0.0172 (9)	−0.0019 (7)	−0.0018 (7)	0.0002 (7)
O15	0.0242 (11)	0.0332 (12)	0.0280 (11)	−0.0114 (9)	0.0014 (9)	0.0019 (9)
O16	0.0266 (11)	0.0319 (11)	0.0191 (9)	−0.0026 (8)	0.0069 (8)	−0.0041 (8)
O17	0.0226 (10)	0.0353 (12)	0.0220 (10)	−0.0030 (9)	0.0047 (8)	0.0005 (9)
O18	0.0231 (10)	0.0244 (10)	0.0188 (9)	0.0015 (8)	0.0050 (8)	0.0019 (8)
O19	0.0325 (11)	0.0230 (10)	0.0206 (10)	0.0019 (8)	0.0038 (8)	0.0012 (8)
O20	0.0357 (13)	0.0401 (13)	0.0322 (12)	−0.0015 (10)	0.0147 (10)	−0.0035 (10)
Mn1	0.01652 (19)	0.01949 (19)	0.01425 (18)	−0.00034 (14)	0.00212 (14)	0.00079 (14)
Mn2	0.0167 (2)	0.0255 (2)	0.0185 (2)	−0.00469 (16)	0.00044 (15)	0.00038 (16)
Mn3	0.0227 (2)	0.0283 (2)	0.01402 (19)	−0.00149 (17)	−0.00181 (16)	0.00162 (16)
Mn4	0.0207 (2)	0.0205 (2)	0.0173 (2)	0.00172 (15)	0.00069 (16)	−0.00041 (15)
Mn5	0.0167 (2)	0.0234 (2)	0.0214 (2)	−0.00192 (15)	0.00466 (16)	−0.00014 (16)
Mn6	0.01722 (19)	0.01867 (19)	0.01691 (19)	−0.00124 (15)	−0.00124 (15)	0.00111 (15)

C1—N1	1.307 (4)	N7—C37	1.383 (9)
C1—O2	1.310 (4)	N7—H7	0.8800
C1—C2	1.473 (4)	C37—C38	1.348 (13)
C2—C3	1.404 (4)	C37—H37	0.9500
C2—C7	1.411 (4)	C38—H38	0.9500
C3—C4	1.391 (5)	C36B—N7B	1.347 (19)
C3—H3	0.9500	C36B—H36B	0.9500
C4—C5	1.389 (5)	N7B—C37B	1.355 (15)
C4—H4	0.9500	N7B—H7B	0.8800
C5—C6	1.379 (5)	C37B—C38B	1.375 (16)
C5—H5	0.9500	C37B—H37B	0.9500
C6—C7	1.408 (4)	C38B—H38B	0.9500
C6—H6	0.9500	C39—N8	1.324 (4)
C7—O3	1.333 (4)	C39—N9	1.334 (4)
C8—O5	1.284 (4)	C39—H39	0.9500
C8—N2	1.315 (4)	C40—C41	1.349 (5)
C8—C9	1.476 (4)	C40—N9	1.363 (5)
C10—C11	1.374 (5)	C40—H40	0.9500
C10—C9	1.391 (4)	C41—N8	1.373 (4)
C10—H10	0.9500	C41—H41	0.9500
C11—C12	1.379 (5)	C42—N11	1.329 (4)
C11—H11	0.9500	C42—N10	1.332 (4)
C12—C13	1.387 (5)	C42—H42	0.9500
C12—H12	0.9500	C43—N11	1.346 (5)
C13—C14	1.396 (4)	C43—C44	1.354 (5)
C13—H13	0.9500	C43—H43	0.9500
C14—O6	1.340 (4)	C44—N10	1.376 (4)
C14—C9	1.404 (4)	C44—H44	0.9500
C15—O8	1.288 (4)	C45—N12	1.311 (4)
C15—N3	1.319 (4)	C45—N13	1.324 (5)
C15—C16	1.482 (4)	C45—H45	0.9500
C16—C17	1.399 (4)	C46—C47	1.348 (5)
C16—C21	1.403 (5)	C46—N13	1.348 (6)
C17—C18	1.390 (5)	C46—H46	0.9500
C17—H17	0.9500	C47—N12	1.370 (5)
C18—C19	1.383 (6)	C47—H47	0.9500
C18—H18	0.9500	C48—N14	1.318 (4)
C19—C20	1.375 (5)	C48—N15	1.337 (4)
C19—H19	0.9500	C48—H48	0.9500
C20—C21	1.410 (4)	C49—C50	1.347 (5)
C20—H20	0.9500	C49—N15	1.377 (5)
C21—O9	1.333 (4)	C49—H49	0.9500
C22—O11	1.275 (4)	C50—N14	1.367 (4)
C22—N4	1.327 (4)	C50—H50	0.9500
C22—C23	1.488 (4)	C51—O20	1.429 (5)
O21—C52	1.449 (8)	C51—H51A	0.9800
O21—H21	0.8400	C51—H51B	0.9800
C52—H52A	0.9800	C51—H51C	0.9800
C52—H52B	0.9800	O22—C53	1.405 (9)
C52—H52C	0.9800	O22—H22A	0.8400
O24—C55	1.380 (8)	C53—H53A	0.9800
O24—H24A	0.8400	C53—H53B	0.9800
C55—H55A	0.9800	C53—H53C	0.9800
C55—H55B	0.9800	C77—O19	1.238 (4)
C55—H55C	0.9800	C77—O18	1.279 (3)
O21B—H21A	0.8480	C77—H77	0.9500
O21B—H21B	0.8507	C79—O16	1.249 (4)
O22B—H22B	0.8389	C79—O17	1.254 (4)
O22B—H22C	0.8434	C79—H79	0.9500
C23—C28	1.394 (4)	N1—O1	1.410 (3)
C23—C24	1.414 (4)	N1—Mn3	1.992 (3)
C24—C25	1.391 (5)	N2—O4	1.402 (3)
C24—H24	0.9500	N2—Mn4	1.963 (2)
O23B—C54B	1.446 (11)	N3—O7	1.393 (3)
O23B—H23B	0.8400	N3—Mn5	1.971 (2)
C54B—H54D	0.9800	N4—O10	1.415 (3)
C54B—H54E	0.9800	N4—Mn6	1.951 (2)
C54B—H54F	0.9800	N5—O13	1.414 (3)
O25B—C56	1.424 (11)	N5—Mn2	1.961 (2)
O25B—H25A	0.8400	N8—Mn3	2.040 (3)
C56—H56A	0.9800	N9—H9	0.8800
C56—H56B	0.9800	N10—Mn4	2.012 (2)
C56—H56C	0.9800	N11—H11A	0.8800
C54—O23	1.295 (18)	N12—Mn5	2.025 (3)
C54—H54A	0.9800	N13—H13A	0.8800
C54—H54B	0.9800	N14—Mn6	2.252 (3)
C54—H54C	0.9800	N15—H15	0.8800
O23—H23	0.8400	O1—Mn2	1.894 (2)
C25—C26	1.363 (5)	O1—Mn1	2.2476 (19)
C25—H25	0.9500	O2—Mn2	1.947 (2)
C26—C27	1.379 (5)	O3—Mn3	1.841 (2)
C26—H26	0.9500	O4—Mn3	1.8837 (19)
C27—C28	1.403 (4)	O4—Mn1	2.2387 (19)
C27—H27	0.9500	O5—Mn3	2.066 (2)
C28—O12	1.348 (4)	O6—Mn4	1.859 (2)
C29—O14	1.304 (3)	O7—Mn4	1.904 (2)
C29—N5	1.305 (4)	O7—Mn1	2.250 (2)
C29—C30	1.476 (4)	O8—Mn4	2.168 (2)
C30—C31	1.409 (4)	O9—Mn5	1.862 (2)
C30—C35	1.411 (4)	O10—Mn5	1.9407 (19)
C31—C32	1.378 (5)	O10—Mn1	2.2647 (19)
C31—H31	0.9500	O11—Mn5	2.165 (2)
C32—C33	1.387 (5)	O12—Mn6	1.862 (2)
C32—H32	0.9500	O13—Mn6	1.9150 (19)
C33—C34	1.377 (5)	O13—Mn1	2.2276 (19)
C33—H33	0.9500	O14—Mn6	1.964 (2)
C34—C35	1.406 (4)	O15—Mn2	1.858 (2)
C34—H34	0.9500	O16—Mn1	2.213 (2)
C35—O15	1.343 (4)	O17—Mn5	2.238 (2)
N6—C36	1.347 (11)	O18—Mn1	2.245 (2)
N6—C38	1.355 (12)	O18—Mn4	2.492 (2)
N6—Mn2	2.227 (3)	O19—Mn6	2.253 (2)
C36—N7	1.355 (8)	O20—Mn2	2.285 (2)
C36—H36	0.9500	O20—H20A	0.847 (19)
N1—C1—O2	120.1 (2)	C50—C49—N15	106.1 (3)
N1—C1—C2	120.9 (3)	C50—C49—H49	126.9
O2—C1—C2	119.0 (3)	N15—C49—H49	126.9
C3—C2—C7	119.6 (3)	C49—C50—N14	109.7 (3)
C3—C2—C1	118.0 (3)	C49—C50—H50	125.2
C7—C2—C1	122.4 (3)	N14—C50—H50	125.2
C4—C3—C2	121.0 (3)	O20—C51—H51A	109.5
C4—C3—H3	119.5	O20—C51—H51B	109.5
C2—C3—H3	119.5	H51A—C51—H51B	109.5
C5—C4—C3	119.0 (3)	O20—C51—H51C	109.5
C5—C4—H4	120.5	H51A—C51—H51C	109.5
C3—C4—H4	120.5	H51B—C51—H51C	109.5
C6—C5—C4	121.1 (3)	C53—O22—H22A	109.5
C6—C5—H5	119.4	O22—C53—H53A	109.5
C4—C5—H5	119.4	O22—C53—H53B	109.5
C5—C6—C7	120.8 (3)	H53A—C53—H53B	109.5
C5—C6—H6	119.6	O22—C53—H53C	109.5
C7—C6—H6	119.6	H53A—C53—H53C	109.5
O3—C7—C6	117.5 (3)	H53B—C53—H53C	109.5
O3—C7—C2	124.1 (3)	O19—C77—O18	127.3 (3)
C6—C7—C2	118.4 (3)	O19—C77—H77	116.3
O5—C8—N2	120.6 (3)	O18—C77—H77	116.3
O5—C8—C9	120.2 (3)	O16—C79—O17	128.7 (3)
N2—C8—C9	119.1 (3)	O16—C79—H79	115.7
C11—C10—C9	121.8 (3)	O17—C79—H79	115.7
C11—C10—H10	119.1	C1—N1—O1	112.7 (2)
C9—C10—H10	119.1	C1—N1—Mn3	128.3 (2)
C10—C11—C12	119.3 (3)	O1—N1—Mn3	118.01 (17)
C10—C11—H11	120.3	C8—N2—O4	113.1 (2)
C12—C11—H11	120.3	C8—N2—Mn4	133.1 (2)
C11—C12—C13	120.2 (3)	O4—N2—Mn4	113.67 (16)
C11—C12—H12	119.9	C15—N3—O7	114.0 (2)
C13—C12—H12	119.9	C15—N3—Mn5	132.8 (2)
C12—C13—C14	120.8 (3)	O7—N3—Mn5	112.90 (16)
C12—C13—H13	119.6	C22—N4—O10	114.9 (2)
C14—C13—H13	119.6	C22—N4—Mn6	129.45 (19)
O6—C14—C13	117.6 (3)	O10—N4—Mn6	115.54 (15)
O6—C14—C9	123.6 (3)	C29—N5—O13	113.9 (2)
C13—C14—C9	118.8 (3)	C29—N5—Mn2	129.78 (19)
O8—C15—N3	120.3 (3)	O13—N5—Mn2	115.77 (16)
O8—C15—C16	121.8 (3)	C39—N8—C41	105.5 (3)
N3—C15—C16	117.9 (3)	C39—N8—Mn3	127.9 (2)
C17—C16—C21	119.4 (3)	C41—N8—Mn3	126.6 (2)
C17—C16—C15	117.9 (3)	C39—N9—C40	107.5 (3)
C21—C16—C15	122.7 (3)	C39—N9—H9	126.2
C18—C17—C16	121.2 (3)	C40—N9—H9	126.2
C18—C17—H17	119.4	C10—C9—C14	119.0 (3)
C16—C17—H17	119.4	C10—C9—C8	118.1 (3)
C19—C18—C17	119.0 (3)	C14—C9—C8	122.9 (3)
C19—C18—H18	120.5	C42—N10—C44	106.2 (3)
C17—C18—H18	120.5	C42—N10—Mn4	126.5 (2)
C20—C19—C18	120.9 (3)	C44—N10—Mn4	127.2 (2)
C20—C19—H19	119.6	C42—N11—C43	108.4 (3)
C18—C19—H19	119.6	C42—N11—H11A	125.8
C19—C20—C21	120.9 (3)	C43—N11—H11A	125.8
C19—C20—H20	119.6	C45—N12—C47	106.1 (3)
C21—C20—H20	119.6	C45—N12—Mn5	127.4 (3)
O9—C21—C16	124.9 (3)	C47—N12—Mn5	125.8 (2)
O9—C21—C20	116.6 (3)	C45—N13—C46	108.7 (3)
C16—C21—C20	118.5 (3)	C45—N13—H13A	125.6
O11—C22—N4	121.5 (3)	C46—N13—H13A	125.6
O11—C22—C23	120.4 (3)	C48—N14—C50	106.0 (3)
N4—C22—C23	118.1 (3)	C48—N14—Mn6	123.1 (2)
C52—O21—H21	109.5	C50—N14—Mn6	130.5 (2)
O21—C52—H52A	109.5	C48—N15—C49	107.1 (3)
O21—C52—H52B	109.5	C48—N15—H15	126.4
H52A—C52—H52B	109.5	C49—N15—H15	126.4
O21—C52—H52C	109.5	N1—O1—Mn2	113.57 (15)
H52A—C52—H52C	109.5	N1—O1—Mn1	122.13 (15)
H52B—C52—H52C	109.5	Mn2—O1—Mn1	124.27 (9)
C55—O24—H24A	109.5	C1—O2—Mn2	111.94 (17)
O24—C55—H55A	109.5	C7—O3—Mn3	128.96 (19)
O24—C55—H55B	109.5	N2—O4—Mn3	115.58 (15)
H55A—C55—H55B	109.5	N2—O4—Mn1	113.98 (14)
O24—C55—H55C	109.5	Mn3—O4—Mn1	119.53 (10)
H55A—C55—H55C	109.5	C8—O5—Mn3	110.32 (18)
H55B—C55—H55C	109.5	C14—O6—Mn4	132.1 (2)
H21A—O21B—H21B	104.8	N3—O7—Mn4	118.54 (16)
H22B—O22B—H22C	107.4	N3—O7—Mn1	114.37 (15)
C28—C23—C24	118.8 (3)	Mn4—O7—Mn1	109.53 (9)
C28—C23—C22	124.4 (3)	C15—O8—Mn4	110.17 (17)
C24—C23—C22	116.7 (3)	C21—O9—Mn5	129.6 (2)
C25—C24—C23	121.1 (3)	N4—O10—Mn5	115.35 (15)
C25—C24—H24	119.4	N4—O10—Mn1	107.54 (14)
C23—C24—H24	119.4	Mn5—O10—Mn1	113.39 (9)
C54B—O23B—H23B	109.5	C22—O11—Mn5	109.73 (17)
O23B—C54B—H54D	109.5	C28—O12—Mn6	126.18 (19)
O23B—C54B—H54E	109.5	N5—O13—Mn6	111.40 (14)
H54D—C54B—H54E	109.5	N5—O13—Mn1	120.69 (15)
O23B—C54B—H54F	109.5	Mn6—O13—Mn1	111.82 (9)
H54D—C54B—H54F	109.5	C29—O14—Mn6	111.01 (17)
H54E—C54B—H54F	109.5	C35—O15—Mn2	127.91 (19)
C56—O25B—H25A	109.5	C79—O16—Mn1	136.1 (2)
O25B—C56—H56A	109.5	C79—O17—Mn5	127.48 (19)
O25B—C56—H56B	109.5	C77—O18—Mn1	126.60 (18)
H56A—C56—H56B	109.5	C77—O18—Mn4	118.62 (18)
O25B—C56—H56C	109.5	Mn1—O18—Mn4	91.56 (7)
H56A—C56—H56C	109.5	C77—O19—Mn6	136.21 (19)
H56B—C56—H56C	109.5	C51—O20—Mn2	127.1 (2)
O23—C54—H54A	109.5	C51—O20—H20A	99 (3)
O23—C54—H54B	109.5	Mn2—O20—H20A	133 (3)
H54A—C54—H54B	109.5	O16—Mn1—O13	108.98 (8)
O23—C54—H54C	109.5	O16—Mn1—O4	73.15 (8)
H54A—C54—H54C	109.5	O13—Mn1—O4	152.14 (7)
H54B—C54—H54C	109.5	O16—Mn1—O18	160.49 (8)
C54—O23—H23	109.5	O13—Mn1—O18	88.11 (7)
C26—C25—C24	119.3 (3)	O4—Mn1—O18	87.35 (7)
C26—C25—H25	120.3	O16—Mn1—O1	78.77 (7)
C24—C25—H25	120.3	O13—Mn1—O1	75.90 (7)
C25—C26—C27	120.7 (3)	O4—Mn1—O1	77.41 (7)
C25—C26—H26	119.6	O18—Mn1—O1	97.05 (7)
C27—C26—H26	119.6	O16—Mn1—O7	106.50 (8)
C26—C27—C28	121.3 (3)	O13—Mn1—O7	128.67 (7)
C26—C27—H27	119.4	O4—Mn1—O7	73.93 (7)
C28—C27—H27	119.4	O18—Mn1—O7	67.10 (7)
O12—C28—C23	123.3 (3)	O1—Mn1—O7	147.62 (7)
O12—C28—C27	117.9 (3)	O16—Mn1—O10	82.52 (7)
C23—C28—C27	118.7 (3)	O13—Mn1—O10	76.74 (7)
O14—C29—N5	120.5 (3)	O4—Mn1—O10	130.22 (7)
O14—C29—C30	118.9 (2)	O18—Mn1—O10	111.37 (7)
N5—C29—C30	120.6 (3)	O1—Mn1—O10	139.44 (7)
C31—C30—C35	119.0 (3)	O7—Mn1—O10	72.43 (7)
C31—C30—C29	118.0 (3)	O15—Mn2—O1	173.87 (10)
C35—C30—C29	122.8 (3)	O15—Mn2—O2	96.26 (9)
C32—C31—C30	121.2 (3)	O1—Mn2—O2	81.69 (8)
C32—C31—H31	119.4	O15—Mn2—N5	91.32 (9)
C30—C31—H31	119.4	O1—Mn2—N5	90.85 (9)
C31—C32—C33	119.7 (3)	O2—Mn2—N5	172.40 (9)
C31—C32—H32	120.2	O15—Mn2—N6	92.78 (11)
C33—C32—H32	120.2	O1—Mn2—N6	92.94 (10)
C34—C33—C32	120.3 (3)	O2—Mn2—N6	88.75 (10)
C34—C33—H33	119.8	N5—Mn2—N6	90.18 (10)
C32—C33—H33	119.8	O15—Mn2—O20	85.86 (10)
C33—C34—C35	121.4 (3)	O1—Mn2—O20	88.30 (9)
C33—C34—H34	119.3	O2—Mn2—O20	88.41 (9)
C35—C34—H34	119.3	N5—Mn2—O20	92.85 (10)
O15—C35—C34	117.2 (3)	N6—Mn2—O20	176.70 (10)
O15—C35—C30	124.3 (3)	O3—Mn3—O4	178.26 (10)
C34—C35—C30	118.4 (3)	O3—Mn3—N1	89.50 (10)
C36—N6—C38	107.7 (5)	O4—Mn3—N1	91.88 (9)
C36—N6—Mn2	120.9 (3)	O3—Mn3—N8	89.10 (10)
C38—N6—Mn2	131.3 (5)	O4—Mn3—N8	90.09 (10)
N6—C36—N7	108.9 (7)	N1—Mn3—N8	155.17 (11)
N6—C36—H36	125.5	O3—Mn3—O5	99.25 (10)
N7—C36—H36	125.5	O4—Mn3—O5	79.41 (8)
C36—N7—C37	107.1 (7)	N1—Mn3—O5	102.64 (10)
C36—N7—H7	126.5	N8—Mn3—O5	102.06 (10)
C37—N7—H7	126.5	O6—Mn4—O7	178.56 (9)
C38—C37—N7	107.3 (8)	O6—Mn4—N2	88.36 (10)
C38—C37—H37	126.4	O7—Mn4—N2	93.07 (9)
N7—C37—H37	126.4	O6—Mn4—N10	87.87 (10)
C37—C38—N6	108.8 (10)	O7—Mn4—N10	90.69 (9)
C37—C38—H38	125.6	N2—Mn4—N10	169.38 (10)
N6—C38—H38	125.6	O6—Mn4—O8	103.11 (9)
N7B—C36B—H36B	123.2	O7—Mn4—O8	76.92 (8)
C36B—N7B—C37B	104.0 (15)	N2—Mn4—O8	96.43 (9)
C36B—N7B—H7B	128.0	N10—Mn4—O8	94.10 (9)
C37B—N7B—H7B	128.0	O6—Mn4—O18	112.80 (9)
N7B—C37B—C38B	109.3 (14)	O7—Mn4—O18	67.32 (7)
N7B—C37B—H37B	125.4	N2—Mn4—O18	80.07 (8)
C38B—C37B—H37B	125.4	N10—Mn4—O18	92.27 (8)
C37B—C38B—H38B	125.3	O8—Mn4—O18	143.72 (7)
N8—C39—N9	111.1 (3)	O9—Mn5—O10	176.73 (9)
N8—C39—H39	124.4	O9—Mn5—N3	88.83 (10)
N9—C39—H39	124.4	O10—Mn5—N3	91.64 (9)
C41—C40—N9	106.4 (3)	O9—Mn5—N12	89.89 (10)
C41—C40—H40	126.8	O10—Mn5—N12	89.53 (10)
N9—C40—H40	126.8	N3—Mn5—N12	177.84 (11)
C40—C41—N8	109.4 (3)	O9—Mn5—O11	98.51 (9)
C40—C41—H41	125.3	O10—Mn5—O11	78.26 (8)
N8—C41—H41	125.3	N3—Mn5—O11	89.90 (9)
N11—C42—N10	110.1 (3)	N12—Mn5—O11	88.56 (10)
N11—C42—H42	125.0	O9—Mn5—O17	90.76 (9)
N10—C42—H42	125.0	O10—Mn5—O17	92.45 (8)
N11—C43—C44	107.1 (3)	N3—Mn5—O17	92.74 (9)
N11—C43—H43	126.4	N12—Mn5—O17	89.02 (10)
C44—C43—H43	126.4	O11—Mn5—O17	170.42 (8)
C43—C44—N10	108.2 (3)	O12—Mn6—O13	175.85 (9)
C43—C44—H44	125.9	O12—Mn6—N4	90.68 (9)
N10—C44—H44	125.9	O13—Mn6—N4	93.46 (8)
N12—C45—N13	110.3 (4)	O12—Mn6—O14	93.81 (9)
N12—C45—H45	124.9	O13—Mn6—O14	82.09 (8)
N13—C45—H45	124.9	N4—Mn6—O14	172.99 (9)
C47—C46—N13	105.9 (4)	O12—Mn6—N14	89.54 (10)
C47—C46—H46	127.0	O13—Mn6—N14	89.85 (9)
N13—C46—H46	127.0	N4—Mn6—N14	94.50 (10)
C46—C47—N12	108.9 (4)	O14—Mn6—N14	90.91 (9)
C46—C47—H47	125.5	O12—Mn6—O19	93.23 (9)
N12—C47—H47	125.5	O13—Mn6—O19	87.05 (8)
N14—C48—N15	111.0 (3)	N4—Mn6—O19	90.17 (9)
N14—C48—H48	124.5	O14—Mn6—O19	84.21 (8)
N15—C48—H48	124.5	N14—Mn6—O19	174.54 (9)
N1—C1—C2—C3	−179.8 (3)	O6—C14—C9—C10	178.5 (3)
O2—C1—C2—C3	0.5 (4)	C13—C14—C9—C10	−1.1 (4)
N1—C1—C2—C7	−0.8 (5)	O6—C14—C9—C8	−2.2 (5)
O2—C1—C2—C7	179.4 (3)	C13—C14—C9—C8	178.2 (3)
C7—C2—C3—C4	1.8 (5)	O5—C8—C9—C10	−2.0 (4)
C1—C2—C3—C4	−179.2 (3)	N2—C8—C9—C10	176.4 (3)
C2—C3—C4—C5	0.3 (6)	O5—C8—C9—C14	178.7 (3)
C3—C4—C5—C6	−1.8 (6)	N2—C8—C9—C14	−2.9 (4)
C4—C5—C6—C7	1.2 (6)	N11—C42—N10—C44	−0.7 (4)
C5—C6—C7—O3	−178.0 (3)	N11—C42—N10—Mn4	−177.3 (2)
C5—C6—C7—C2	0.9 (5)	C43—C44—N10—C42	−0.1 (4)
C3—C2—C7—O3	176.4 (3)	C43—C44—N10—Mn4	176.4 (2)
C1—C2—C7—O3	−2.5 (5)	N10—C42—N11—C43	1.3 (4)
C3—C2—C7—C6	−2.4 (5)	C44—C43—N11—C42	−1.4 (4)
C1—C2—C7—C6	178.7 (3)	N13—C45—N12—C47	−0.7 (5)
C9—C10—C11—C12	−0.4 (5)	N13—C45—N12—Mn5	−171.7 (3)
C10—C11—C12—C13	−1.0 (5)	C46—C47—N12—C45	0.1 (6)
C11—C12—C13—C14	1.4 (5)	C46—C47—N12—Mn5	171.4 (3)
C12—C13—C14—O6	−179.9 (3)	N12—C45—N13—C46	0.9 (5)
C12—C13—C14—C9	−0.3 (5)	C47—C46—N13—C45	−0.8 (6)
O8—C15—C16—C17	11.9 (4)	N15—C48—N14—C50	−0.3 (4)
N3—C15—C16—C17	−167.5 (3)	N15—C48—N14—Mn6	173.6 (2)
O8—C15—C16—C21	−168.2 (3)	C49—C50—N14—C48	−0.4 (5)
N3—C15—C16—C21	12.4 (4)	C49—C50—N14—Mn6	−173.7 (3)
C21—C16—C17—C18	1.1 (5)	N14—C48—N15—C49	0.8 (4)
C15—C16—C17—C18	−179.0 (3)	C50—C49—N15—C48	−1.0 (5)
C16—C17—C18—C19	1.0 (5)	C1—N1—O1—Mn2	−0.3 (3)
C17—C18—C19—C20	−1.0 (5)	Mn3—N1—O1—Mn2	−169.55 (11)
C18—C19—C20—C21	−1.1 (5)	C1—N1—O1—Mn1	−178.42 (18)
C17—C16—C21—O9	178.0 (3)	Mn3—N1—O1—Mn1	12.4 (3)
C15—C16—C21—O9	−1.9 (5)	N1—C1—O2—Mn2	2.5 (3)
C17—C16—C21—C20	−3.1 (4)	C2—C1—O2—Mn2	−177.8 (2)
C15—C16—C21—C20	176.9 (3)	C6—C7—O3—Mn3	−159.5 (2)
C19—C20—C21—O9	−177.9 (3)	C2—C7—O3—Mn3	21.7 (5)
C19—C20—C21—C16	3.2 (5)	C8—N2—O4—Mn3	−9.4 (3)
O11—C22—C23—C28	166.5 (3)	Mn4—N2—O4—Mn3	173.86 (10)
N4—C22—C23—C28	−14.0 (4)	C8—N2—O4—Mn1	134.77 (19)
O11—C22—C23—C24	−9.8 (4)	Mn4—N2—O4—Mn1	−41.9 (2)
N4—C22—C23—C24	169.7 (3)	N2—C8—O5—Mn3	4.1 (3)
C28—C23—C24—C25	0.4 (5)	C9—C8—O5—Mn3	−177.5 (2)
C22—C23—C24—C25	176.9 (3)	C13—C14—O6—Mn4	−169.7 (2)
C23—C24—C25—C26	−2.0 (6)	C9—C14—O6—Mn4	10.7 (4)
C24—C25—C26—C27	1.7 (6)	C15—N3—O7—Mn4	−2.3 (3)
C25—C26—C27—C28	0.2 (6)	Mn5—N3—O7—Mn4	−177.05 (10)
C24—C23—C28—O12	−179.5 (3)	C15—N3—O7—Mn1	−133.94 (19)
C22—C23—C28—O12	4.4 (5)	Mn5—N3—O7—Mn1	51.33 (19)
C24—C23—C28—C27	1.4 (5)	N3—C15—O8—Mn4	−0.9 (3)
C22—C23—C28—C27	−174.8 (3)	C16—C15—O8—Mn4	179.8 (2)
C26—C27—C28—O12	179.1 (3)	C16—C21—O9—Mn5	−17.3 (4)
C26—C27—C28—C23	−1.7 (5)	C20—C21—O9—Mn5	163.9 (2)
O14—C29—C30—C31	−7.8 (4)	C22—N4—O10—Mn5	−3.3 (3)
N5—C29—C30—C31	172.7 (3)	Mn6—N4—O10—Mn5	179.56 (10)
O14—C29—C30—C35	168.7 (3)	C22—N4—O10—Mn1	124.3 (2)
N5—C29—C30—C35	−10.8 (4)	Mn6—N4—O10—Mn1	−52.82 (17)
C35—C30—C31—C32	0.7 (5)	N4—C22—O11—Mn5	3.6 (3)
C29—C30—C31—C32	177.3 (3)	C23—C22—O11—Mn5	−176.9 (2)
C30—C31—C32—C33	0.0 (5)	C23—C28—O12—Mn6	23.3 (4)
C31—C32—C33—C34	−0.4 (6)	C27—C28—O12—Mn6	−157.5 (2)
C32—C33—C34—C35	0.1 (5)	C29—N5—O13—Mn6	10.7 (3)
C33—C34—C35—O15	−177.2 (3)	Mn2—N5—O13—Mn6	−177.26 (10)
C33—C34—C35—C30	0.6 (5)	C29—N5—O13—Mn1	144.84 (19)
C31—C30—C35—O15	176.6 (3)	Mn2—N5—O13—Mn1	−43.1 (2)
C29—C30—C35—O15	0.2 (5)	N5—C29—O14—Mn6	−2.9 (3)
C31—C30—C35—C34	−1.0 (4)	C30—C29—O14—Mn6	177.6 (2)
C29—C30—C35—C34	−177.4 (3)	C34—C35—O15—Mn2	−164.4 (2)
C38—N6—C36—N7	2.9 (19)	C30—C35—O15—Mn2	18.0 (4)
Mn2—N6—C36—N7	−175.3 (5)	O17—C79—O16—Mn1	−10.1 (6)
N6—C36—N7—C37	−0.5 (11)	O16—C79—O17—Mn5	−3.2 (5)
C36—N7—C37—C38	−2.2 (18)	O19—C77—O18—Mn1	7.2 (5)
N7—C37—C38—N6	4 (3)	O19—C77—O18—Mn4	123.5 (3)
C36—N6—C38—C37	−4 (3)	O18—C77—O19—Mn6	−1.8 (5)
Mn2—N6—C38—C37	173.7 (9)	C35—O15—Mn2—O2	161.5 (3)
C36B—N7B—C37B—C38B	1 (4)	C35—O15—Mn2—N5	−19.2 (3)
N9—C40—C41—N8	−0.5 (6)	C35—O15—Mn2—N6	−109.5 (3)
N11—C43—C44—N10	0.9 (4)	C35—O15—Mn2—O20	73.5 (3)
N13—C46—C47—N12	0.4 (6)	N1—O1—Mn2—O2	1.25 (17)
N15—C49—C50—N14	0.9 (5)	Mn1—O1—Mn2—O2	179.29 (13)
O2—C1—N1—O1	−1.5 (4)	N1—O1—Mn2—N5	−177.28 (18)
C2—C1—N1—O1	178.8 (2)	Mn1—O1—Mn2—N5	0.76 (13)
O2—C1—N1—Mn3	166.4 (2)	N1—O1—Mn2—N6	−87.06 (18)
C2—C1—N1—Mn3	−13.3 (4)	Mn1—O1—Mn2—N6	90.98 (13)
O5—C8—N2—O4	2.9 (4)	N1—O1—Mn2—O20	89.89 (17)
C9—C8—N2—O4	−175.4 (2)	Mn1—O1—Mn2—O20	−92.07 (13)
O5—C8—N2—Mn4	178.8 (2)	C7—O3—Mn3—N1	−26.1 (3)
C9—C8—N2—Mn4	0.5 (4)	C7—O3—Mn3—N8	178.7 (3)
O8—C15—N3—O7	2.0 (4)	C7—O3—Mn3—O5	76.6 (3)
C16—C15—N3—O7	−178.6 (2)	N2—O4—Mn3—N1	111.33 (18)
O8—C15—N3—Mn5	175.40 (19)	Mn1—O4—Mn3—N1	−30.76 (12)
C16—C15—N3—Mn5	−5.2 (4)	N2—O4—Mn3—N8	−93.42 (18)
O11—C22—N4—O10	−0.5 (4)	Mn1—O4—Mn3—N8	124.48 (12)
C23—C22—N4—O10	180.0 (2)	N2—O4—Mn3—O5	8.83 (17)
O11—C22—N4—Mn6	176.1 (2)	Mn1—O4—Mn3—O5	−133.26 (12)
C23—C22—N4—Mn6	−3.4 (4)	C14—O6—Mn4—N2	−10.1 (3)
O14—C29—N5—O13	−5.1 (4)	C14—O6—Mn4—N10	160.0 (3)
C30—C29—N5—O13	174.4 (2)	C14—O6—Mn4—O8	−106.3 (3)
O14—C29—N5—Mn2	−175.84 (19)	C14—O6—Mn4—O18	68.5 (3)
C30—C29—N5—Mn2	3.7 (4)	C21—O9—Mn5—N3	18.6 (3)
N9—C39—N8—C41	0.0 (4)	C21—O9—Mn5—N12	−163.1 (3)
N9—C39—N8—Mn3	180.0 (2)	C21—O9—Mn5—O11	108.3 (3)
C40—C41—N8—C39	0.3 (5)	C21—O9—Mn5—O17	−74.1 (3)
C40—C41—N8—Mn3	−179.7 (3)	C28—O12—Mn6—N4	−30.0 (3)
N8—C39—N9—C40	−0.3 (5)	C28—O12—Mn6—O14	144.6 (2)
C41—C40—N9—C39	0.5 (5)	C28—O12—Mn6—N14	−124.5 (3)
C11—C10—C9—C14	1.5 (5)	C28—O12—Mn6—O19	60.2 (2)
C11—C10—C9—C8	−177.9 (3)

D—H···A	D—H	H···A	D···A	D—H···A
C44—H44···O11	0.95	2.47	3.413 (4)	173
C47—H47···N14	0.95	2.68	3.599 (5)	162
C51—H51A···O18	0.98	2.50	3.360 (4)	147
N7—H7···O25B	0.88	1.88	2.658 (9)	147
N9—H9···O17i	0.88	2.07	2.898 (3)	156
N11—H11A···O14ii	0.88	2.00	2.869 (3)	168
N13—H13A···O2iii	0.88	1.99	2.827 (4)	159
N15—H15···O8iv	0.88	1.96	2.800 (4)	159
N7B—H7B···O21	0.88	2.11	2.933 (15)	155
O20—H20A···O22v	0.85 (2)	1.85 (2)	2.681 (5)	168 (5)
O20—H20A···O22Bv	0.85 (2)	1.96 (4)	2.75 (3)	155 (4)
O22—H22A···O24	0.84	1.97	2.746 (7)	154
O24—H24A···O21	0.84	2.03	2.808 (6)	154
O25B—H25A···O23B	0.84	1.91	2.601 (9)	138
O22B—H22C···O21Bvi	0.84	2.48	3.29 (4)	160
O23—H23···O12vii	0.84	2.19	2.828 (9)	133
O23B—H23B···O12vii	0.84	2.08	2.897 (6)	165

Table 1

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
C44—H44⋯O11	0.95	2.47	3.413 (4)	173
C47—H47⋯N14	0.95	2.68	3.599 (5)	162
C51—H51A⋯O18	0.98	2.50	3.360 (4)	147
N7—H7⋯O25B	0.88	1.88	2.658 (9)	147
N9—H9⋯O17i	0.88	2.07	2.898 (3)	156
N11—H11A⋯O14ii	0.88	2.00	2.869 (3)	168
N13—H13A⋯O2iii	0.88	1.99	2.827 (4)	159
N15—H15⋯O8iv	0.88	1.96	2.800 (4)	159
N7B—H7B⋯O21	0.88	2.11	2.933 (15)	155
O20—H20A⋯O22v	0.85 (2)	1.85 (2)	2.681 (5)	168 (5)
O20—H20A⋯O22B v	0.85 (2)	1.96 (4)	2.75 (3)	155 (4)
O22—H22A⋯O24	0.84	1.97	2.746 (7)	154
O24—H24A⋯O21	0.84	2.03	2.808 (6)	154
O25B—H25A⋯O23B	0.84	1.91	2.601 (9)	138
O22B—H22C⋯O21B vi	0.84	2.48	3.29 (4)	160
O23—H23⋯O12vii	0.84	2.19	2.828 (9)	133
O23B—H23B⋯O12vii	0.84	2.08	2.897 (6)	165

Symmetry codes: (i) ; (ii) ; (iii) ; (iv) ; (v) ; (vi) ; (vii) .