Diaqua­tetra­kis(1,3-di-4-pyridylpropane-κN)manganese(II) bis­(hexa­fluorido­phosphate) monohydrate

The title mononuclear Mn^II complex, [Mn(C₁₃H₁₄N₂)₄(H₂O)₂](PF₆)₂·H₂O, is isostructural with the previously reported Zn^II complex. The metal center is coordinated by four monodentate 1,3-di-4-pyridylpropane (L1) ligands and two water mol­ecules. One L1 ligand is affected by disorder of two propane C atoms, which are distributed over two positions, with occupancies 0.771 (8)/0.229 (8). The asymmetric unit is completed by one solvent water mol­ecule and two PF₆⁻ anions, both disordered over two positions, with occupancies for F atoms of 0.621 (10)/0.379 (10) for one anion and 0.69 (2)/0.31 (2) for the other. Uncoordinated N atoms of pyridyl groups belonging to L1 and water mol­ecules are involved in hydrogen bonds, with D...A separations ranging from 1.85 (4) to 2.07 (4) Å and D—H...A angles from 169 (3) to 174 (4)°.

Key indicators

• Single-crystal X-ray study
• T = 291 K
• Mean [sigma](C-C) = 0.004 Å
• Disorder in main residue
• R factor = 0.046
• wR factor = 0.135
• Data-to-parameter ratio = 12.9

checkCIF/PLATON results

No syntax errors found



Alert level C
PLAT214_ALERT_2_C Atom F6'     (Anion/Solvent) ADP max/min Ratio         4.30 oblat
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C19
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C47
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C48
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for         P1
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for         P2
PLAT301_ALERT_3_C Main Residue  Disorder .........................       3.00 Perc.
PLAT302_ALERT_4_C Anion/Solvent Disorder .........................      44.00 Perc.
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C22    -   C23    ...       1.39 Ang.
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C22    -   C26    ...       1.38 Ang.

Alert level G
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......         30

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

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

---

S1. Comment

The ligand 1,3-bis(4-pyridyl)propane (L1) has been usually used as a nitrogen donor bridging ligand (Belcher et al., 2002; Plater et al., 2000; Bujaci et al., 2002; Hu & Tong, 2005; Carlucci et al., 2002). However, when L1 and L2 [2,5-bis(2-pyridyl)-1,3,4-thiadiazole, which is usually used as an angular bridging ligand] coexisted in a self-assembling system with Mn(CH₃COO)₂ and NH₄PF₆, the title mononuclear manganese(II) complex, (I), was formed, where L1 is coordinated to Mn^II in a monodentate mode. Two Zn^II mononuclear complexes including L1 have reported (Choi et al., 2004; Kim et al., 2006). Both have structures very similar to that of (I).

In (I), the metal centre Mn^II coordinates to four N atoms from four crystallographically independent bridging ligands L1, and two O atoms from two distinct water molecules, to form an octahedral coordination geometry. The Mn—N distances fall in the range 2.267 (2)–2.286 (2) Å and the Mn—O distances in the range 2.1829 (19)–2.196 (2) Å. The angles N—Mn—O vary from 84.69 (8) to 94.28 (8)° (Fig. 1). Furthermore, the major contributors to the construction of supramolecular systems are hydrogen bonds between N atoms of non-coordinated pyridyl rings and O atoms of water molecules, and between O atom of the lattice water molecule and O atoms of coordinating water molecules. The H···Acceptor separations for these contacts vary from 1.85 (4) to 2.07 (4) Å, while D—H···A angles are close to 175°, indicating that these hydrogen bonds may be considered as strong interactions.

Related literature

For related structures based on ligand L1, see: Belcher et al. (2002); Bujaci et al. (2002); Carlucci et al. (2002); Hu & Tong (2005); Plater et al. (2000). A Zn^II complex isostructural with the title complex has been X-ray characterized by Kim et al. (2006). The same Zn^II-based cation has also been crystallized using ClO₄^- as anions (Choi et al., 2004).

S2. Experimental

To a solution of L1 (0.02 g, 0.1 mmol) and L2 (0.024 g, 0.1 mmol) in a mixture of solvents (5 ml chloroform, 10 ml me thanol) was added a solution of Mn(CH₃COO)₂ (0.025 g, 0.1 mmol) in methanol (10 ml). NH₄PF₆ (0.033 g, 0.2 mmol) in water (5 ml) was added to the mixture after it was stirred for 20 min. After being stirred for another 5 min., the mixture was filtered. The filtrate was allowed to slowly evaporate at room temperature and after ca. 20 days, suitable single crystals (yellow block) were obtained. Yield: 65%.

S3. Refinement

Atoms C20 and C21 belonging to the propane chain of a L1 ligand are disordered over two positions and their occupancies converged to 0.771 (8) [C20/C21] and 0.229 (8) [C20'/C21']. Corresponding C—C bond lengths were restrained to 1.54 (1) Å. Two PF₆^- anions are also disordered, each F atom being found over two positions. Site occupation factors for each group of six F atoms converged to 0.621 (10)/0.379 (10) [P1 anion] and 0.69 (2)/0.31 (2) [P2 anion]. P—F bond lengths were restrained to 1.56 (1) Å. C-bounded H atoms were placed at calculated positions (C—H = 0.93 Å for pyridyl rings, C—H = 0.97 Å for methylene groups), and they were included in the refinement in the riding-model approximation, with U_iso(H) = 1.2U_eq(carrier C). Water H atoms were found in a difference map and refined freely, with U_iso(H) = 1.5U_eq(carrier O).

Computing details

Data collection: SMART (Bruker, 2001); cell refinement: SMART (Bruker, 2001); data reduction: SAINT (Bruker, 2001); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 2001); software used to prepare material for publication: SHELXTL (Bruker, 2001).

Figures

Fig. 1. The molecular structure of (I), with displacement ellipsoids drawn at the 50% probability level.

Diaquatetrakis(1,3-di-4-pyridylpropane-κN)manganese(II) bis(hexafluoridophosphate) monohydrate

Crystal data

[Mn(C13H14N2)4(H2O)2](PF6)2·H2O	F(000) = 4936
Mr = 1191.98	Dx = 1.342 Mg m^−3
Orthorhombic, Pbca	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ac 2ab	θ = 2.3–25.5°
a = 19.1098 (15) Å	µ = 0.36 mm^−1
b = 16.1767 (13) Å	T = 291 K
c = 38.158 (3) Å	Block, yellow
V = 11795.9 (16) Å^3	0.47 × 0.38 × 0.37 mm
Z = 8

Data collection

Bruker SMART APEXII diffractometer	10983 independent reflections
Radiation source: fine-focus sealed tube	7230 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.052
φ and ω scans	θmax = 25.5°, θmin = 2.3°
Absorption correction: multi-scan (SADABS; Bruker, 2001)	h = −23→23
Tmin = 0.848, Tmax = 0.878	k = −19→19
85755 measured reflections	l = −45→46

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.046	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.135	H atoms treated by a mixture of independent and constrained refinement
S = 1.02	w = 1/[σ^2(Fo^2) + (0.0561P)^2 + 6.7503P] where P = (Fo^2 + 2Fc^2)/3
10983 reflections	(Δ/σ)max = 0.001
850 parameters	Δρmax = 0.59 e Å^−3
30 restraints	Δρmin = −0.36 e Å^−3

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

	x	y	z	Uiso*/Ueq	Occ. (<1)
Mn1	0.70400 (2)	0.02454 (2)	0.133707 (10)	0.04321 (12)
N1	0.70839 (12)	0.02343 (13)	0.19354 (6)	0.0480 (5)
N2	0.58464 (11)	0.02697 (13)	0.13621 (6)	0.0489 (5)
N3	0.69837 (12)	0.01830 (14)	0.07391 (6)	0.0504 (6)
N4	0.82242 (12)	0.02855 (14)	0.13048 (6)	0.0506 (6)
N5	0.38951 (13)	−0.23584 (16)	0.32703 (7)	0.0629 (7)
N6	0.35463 (13)	0.29250 (15)	0.30557 (6)	0.0574 (6)
N7	0.40863 (14)	0.24093 (17)	−0.07644 (7)	0.0663 (7)
N8	1.19755 (15)	0.19365 (19)	−0.03144 (7)	0.0736 (8)
O2	0.70152 (11)	0.15938 (12)	0.13552 (6)	0.0551 (5)
H21	0.7248 (18)	0.190 (2)	0.1216 (9)	0.083*
H22	0.6778 (19)	0.189 (2)	0.1474 (9)	0.083*
O3	0.70263 (11)	−0.11068 (12)	0.13860 (5)	0.0536 (5)
H31	0.6838 (19)	−0.136 (2)	0.1537 (9)	0.080*
H32	0.7156 (18)	−0.144 (2)	0.1234 (9)	0.080*
C1	0.66266 (15)	0.06664 (17)	0.21287 (7)	0.0523 (7)
H1A	0.6353	0.1063	0.2018	0.063*
C2	0.65415 (15)	0.05526 (17)	0.24825 (7)	0.0538 (7)
H2A	0.6218	0.0871	0.2604	0.065*
C3	0.69330 (15)	−0.00320 (18)	0.26594 (7)	0.0500 (7)
C4	0.74253 (15)	−0.04584 (18)	0.24613 (7)	0.0554 (7)
H4A	0.7716	−0.0845	0.2568	0.066*
C5	0.74827 (15)	−0.03088 (18)	0.21080 (7)	0.0532 (7)
H5A	0.7818	−0.0602	0.1982	0.064*
C6	0.68197 (17)	−0.0221 (2)	0.30402 (7)	0.0637 (8)
H6A	0.6674	0.0280	0.3160	0.076*
H6B	0.7259	−0.0398	0.3143	0.076*
C7	0.62675 (16)	−0.0893 (2)	0.30997 (8)	0.0686 (9)
H7A	0.6407	−0.1386	0.2973	0.082*
H7B	0.6258	−0.1031	0.3347	0.082*
C8	0.55431 (17)	−0.0657 (2)	0.29867 (8)	0.0671 (9)
H8A	0.5543	−0.0585	0.2734	0.080*
H8B	0.5428	−0.0127	0.3091	0.080*
C9	0.49752 (16)	−0.12680 (19)	0.30818 (8)	0.0587 (8)
C10	0.49169 (19)	−0.1582 (2)	0.34163 (8)	0.0734 (10)
H10A	0.5243	−0.1438	0.3587	0.088*
C11	0.43765 (19)	−0.2109 (2)	0.34977 (9)	0.0714 (9)
H11A	0.4346	−0.2303	0.3727	0.086*
C12	0.39608 (16)	−0.2064 (2)	0.29469 (9)	0.0703 (9)
H12A	0.3636	−0.2230	0.2779	0.084*
C13	0.44810 (16)	−0.1528 (2)	0.28455 (8)	0.0672 (9)
H13A	0.4498	−0.1340	0.2615	0.081*
C14	0.54721 (16)	0.08366 (19)	0.11880 (8)	0.0579 (7)
H14A	0.5697	0.1149	0.1017	0.069*
C15	0.47712 (16)	0.0981 (2)	0.12486 (9)	0.0643 (8)
H15A	0.4535	0.1381	0.1120	0.077*
C16	0.44203 (15)	0.05300 (19)	0.15018 (8)	0.0571 (8)
C17	0.47996 (16)	−0.00749 (19)	0.16718 (9)	0.0610 (8)
H17A	0.4582	−0.0411	0.1837	0.073*
C18	0.54969 (15)	−0.01827 (17)	0.15976 (8)	0.0561 (7)
H18A	0.5739	−0.0593	0.1718	0.067*
C22	0.37837 (16)	0.1846 (2)	0.24928 (9)	0.0729 (10)
C23	0.31141 (16)	0.2026 (2)	0.26098 (9)	0.0694 (9)
H23A	0.2727	0.1792	0.2501	0.083*
C24	0.30269 (15)	0.2554 (2)	0.28881 (8)	0.0595 (8)
H24A	0.2573	0.2658	0.2964	0.071*
C25	0.41872 (16)	0.2757 (2)	0.29401 (8)	0.0628 (8)
H25A	0.4564	0.3009	0.3052	0.075*
C26	0.43244 (16)	0.2234 (2)	0.26657 (9)	0.0693 (9)
H26A	0.4784	0.2141	0.2596	0.083*
C27	0.65185 (17)	−0.03113 (19)	0.05824 (8)	0.0620 (8)
H27A	0.6230	−0.0635	0.0723	0.074*
C28	0.64433 (19)	−0.0368 (2)	0.02254 (8)	0.0694 (9)
H28A	0.6107	−0.0719	0.0131	0.083*
C29	0.68607 (18)	0.0092 (2)	0.00059 (8)	0.0614 (8)
C30	0.73450 (18)	0.0595 (2)	0.01643 (8)	0.0655 (9)
H30A	0.7644	0.0915	0.0028	0.079*
C31	0.73895 (17)	0.06293 (19)	0.05251 (8)	0.0614 (8)
H31A	0.7719	0.0981	0.0625	0.074*
C32	0.6772 (2)	0.0041 (2)	−0.03861 (8)	0.0840 (11)
H32A	0.6775	−0.0534	−0.0457	0.101*
H32B	0.7165	0.0313	−0.0499	0.101*
C33	0.6092 (2)	0.0444 (2)	−0.05118 (9)	0.0806 (11)
H33A	0.6025	0.0313	−0.0758	0.097*
H33B	0.5703	0.0207	−0.0383	0.097*
C34	0.60789 (18)	0.1369 (2)	−0.04674 (9)	0.0730 (9)
H34A	0.6177	0.1504	−0.0225	0.088*
H34B	0.6445	0.1612	−0.0610	0.088*
C35	0.53863 (16)	0.17413 (19)	−0.05695 (8)	0.0592 (8)
C36	0.49404 (17)	0.2096 (2)	−0.03281 (8)	0.0659 (8)
H36A	0.5067	0.2116	−0.0093	0.079*
C37	0.43133 (18)	0.2420 (2)	−0.04330 (9)	0.0710 (9)
H37A	0.4028	0.2661	−0.0264	0.085*
C38	0.51575 (17)	0.1736 (2)	−0.09127 (8)	0.0659 (8)
H38A	0.5436	0.1505	−0.1087	0.079*
C39	0.45195 (18)	0.2071 (2)	−0.09974 (8)	0.0656 (8)
H39A	0.4381	0.2061	−0.1231	0.079*
C40	0.85845 (15)	−0.01861 (19)	0.10818 (8)	0.0621 (8)
H40A	0.8346	−0.0595	0.0959	0.074*
C41	0.92900 (15)	−0.0097 (2)	0.10251 (9)	0.0654 (9)
H41A	0.9515	−0.0437	0.0864	0.078*
C42	0.96675 (14)	0.04918 (17)	0.12054 (7)	0.0502 (7)
C43	0.92954 (15)	0.09603 (18)	0.14435 (8)	0.0550 (7)
H43A	0.9525	0.1356	0.1578	0.066*
C44	0.85903 (15)	0.08460 (18)	0.14835 (8)	0.0564 (7)
H44A	0.8354	0.1177	0.1644	0.068*
C45	1.04368 (15)	0.0626 (2)	0.11425 (8)	0.0610 (8)
H45A	1.0687	0.0116	0.1190	0.073*
H45B	1.0608	0.1043	0.1304	0.073*
C46	1.05902 (15)	0.0898 (2)	0.07694 (8)	0.0633 (8)
H46A	1.0422	0.0479	0.0608	0.076*
H46B	1.0337	0.1405	0.0721	0.076*
C47	1.13549 (17)	0.1040 (3)	0.07062 (9)	0.0812 (11)
H47A	1.1599	0.0522	0.0745	0.097*
H47B	1.1524	0.1430	0.0880	0.097*
C48	1.15515 (16)	0.1361 (2)	0.03462 (8)	0.0622 (8)
C49	1.21620 (16)	0.1777 (2)	0.02998 (9)	0.0637 (8)
H49A	1.2451	0.1883	0.0491	0.076*
C50	1.23538 (18)	0.2040 (2)	−0.00279 (10)	0.0729 (9)
H50A	1.2781	0.2312	−0.0050	0.087*
C51	1.1365 (2)	0.1568 (3)	−0.02687 (9)	0.0916 (13)
H51A	1.1072	0.1508	−0.0462	0.110*
C52	1.11397 (19)	0.1266 (3)	0.00503 (9)	0.0899 (12)
H52A	1.0710	0.0998	0.0066	0.108*
C19	0.36677 (15)	0.0712 (2)	0.15932 (9)	0.0786 (11)
H19A	0.3450	0.0217	0.1687	0.094*	0.771 (8)
H19B	0.3416	0.0870	0.1383	0.094*	0.771 (8)
H19C	0.3390	0.0226	0.1539	0.094*	0.229 (8)
H19D	0.3501	0.1161	0.1447	0.094*	0.229 (8)
C20	0.3620 (3)	0.1425 (4)	0.18699 (12)	0.0720 (18)	0.771 (8)
H20A	0.3881	0.1900	0.1786	0.086*	0.771 (8)
H20B	0.3135	0.1591	0.1897	0.086*	0.771 (8)
C21	0.3905 (2)	0.1160 (3)	0.22211 (11)	0.0676 (15)	0.771 (8)
H21A	0.4402	0.1047	0.2201	0.081*	0.771 (8)
H21B	0.3674	0.0657	0.2297	0.081*	0.771 (8)
C20'	0.3532 (8)	0.0952 (10)	0.1981 (3)	0.058 (5)	0.229 (8)
H20C	0.3033	0.1019	0.2017	0.069*	0.229 (8)
H20D	0.3690	0.0506	0.2131	0.069*	0.229 (8)
C21'	0.3904 (8)	0.1748 (9)	0.2085 (3)	0.068 (5)	0.229 (8)
H21C	0.3709	0.2216	0.1960	0.081*	0.229 (8)
H21D	0.4400	0.1712	0.2033	0.081*	0.229 (8)
O1	0.76697 (12)	0.26568 (13)	0.09221 (5)	0.0539 (5)
H11	0.8099 (19)	0.257 (2)	0.0877 (9)	0.081*
H12	0.7416 (18)	0.276 (2)	0.0741 (9)	0.081*
P1	0.35340 (5)	0.77112 (6)	0.18112 (3)	0.0767 (3)
F1	0.3712 (9)	0.7158 (5)	0.2114 (3)	0.245 (7)	0.621 (10)
F2	0.4294 (2)	0.7681 (6)	0.1668 (2)	0.136 (3)	0.621 (10)
F3	0.3396 (4)	0.8378 (4)	0.15195 (19)	0.142 (3)	0.621 (10)
F4	0.2810 (4)	0.7827 (6)	0.1969 (3)	0.196 (5)	0.621 (10)
F5	0.3286 (7)	0.7040 (7)	0.1565 (3)	0.166 (5)	0.621 (10)
F6	0.3765 (5)	0.8453 (5)	0.20553 (16)	0.137 (3)	0.621 (10)
F1'	0.3395 (17)	0.7567 (16)	0.2200 (2)	0.261 (12)	0.379 (10)
F2'	0.4146 (6)	0.7104 (9)	0.1898 (6)	0.207 (8)	0.379 (10)
F3'	0.3745 (17)	0.7700 (16)	0.1434 (3)	0.305 (13)	0.379 (10)
F4'	0.2840 (7)	0.8135 (10)	0.1774 (4)	0.204 (9)	0.379 (10)
F5'	0.3208 (14)	0.6859 (9)	0.1761 (6)	0.171 (8)	0.379 (10)
F6'	0.3954 (15)	0.8467 (12)	0.1908 (7)	0.315 (15)	0.379 (10)
P2	0.40249 (6)	0.30718 (7)	0.06184 (2)	0.0810 (3)
F7	0.3604 (18)	0.266 (2)	0.0919 (7)	0.186 (13)	0.31 (2)
F8	0.3344 (11)	0.3209 (17)	0.0405 (9)	0.168 (12)	0.31 (2)
F9	0.4496 (11)	0.3548 (19)	0.0352 (6)	0.174 (11)	0.31 (2)
F10	0.4715 (8)	0.2748 (10)	0.0803 (6)	0.134 (8)	0.31 (2)
F11	0.414 (2)	0.2321 (11)	0.0380 (5)	0.202 (13)	0.31 (2)
F12	0.383 (2)	0.3841 (13)	0.0838 (7)	0.200 (12)	0.31 (2)
F7'	0.3766 (6)	0.2576 (8)	0.0937 (2)	0.125 (3)	0.69 (2)
F8'	0.3277 (5)	0.3342 (8)	0.0529 (4)	0.155 (4)	0.69 (2)
F9'	0.4278 (9)	0.3532 (7)	0.0284 (3)	0.191 (6)	0.69 (2)
F10'	0.4790 (3)	0.2858 (8)	0.0716 (4)	0.186 (5)	0.69 (2)
F11'	0.3940 (5)	0.2242 (4)	0.0411 (2)	0.122 (3)	0.69 (2)
F12'	0.4130 (7)	0.3878 (4)	0.0841 (2)	0.136 (3)	0.69 (2)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Mn1	0.0426 (2)	0.0421 (2)	0.0450 (2)	0.00177 (18)	0.01101 (17)	0.00263 (18)
N1	0.0525 (13)	0.0439 (12)	0.0476 (12)	0.0015 (11)	0.0086 (11)	−0.0003 (11)
N2	0.0439 (12)	0.0441 (13)	0.0588 (14)	0.0006 (10)	0.0106 (11)	0.0024 (11)
N3	0.0583 (15)	0.0454 (13)	0.0474 (13)	−0.0014 (12)	0.0088 (11)	0.0030 (11)
N4	0.0449 (13)	0.0491 (13)	0.0577 (14)	0.0024 (11)	0.0120 (11)	−0.0037 (12)
N5	0.0594 (16)	0.0610 (16)	0.0683 (17)	−0.0131 (13)	0.0147 (13)	−0.0029 (13)
N6	0.0574 (16)	0.0578 (15)	0.0572 (15)	0.0065 (12)	0.0057 (12)	−0.0033 (12)
N7	0.0591 (16)	0.0758 (18)	0.0641 (17)	−0.0091 (14)	−0.0053 (14)	0.0088 (14)
N8	0.0661 (18)	0.091 (2)	0.0638 (17)	0.0013 (16)	0.0113 (15)	−0.0027 (15)
O2	0.0585 (13)	0.0400 (11)	0.0669 (14)	0.0021 (9)	0.0256 (10)	0.0054 (9)
O3	0.0690 (14)	0.0406 (11)	0.0511 (12)	0.0002 (10)	0.0135 (10)	0.0002 (9)
C1	0.0604 (18)	0.0443 (16)	0.0523 (17)	0.0021 (13)	0.0090 (14)	0.0017 (13)
C2	0.0589 (18)	0.0491 (16)	0.0534 (17)	−0.0044 (14)	0.0144 (14)	−0.0074 (14)
C3	0.0518 (17)	0.0532 (16)	0.0449 (15)	−0.0190 (13)	0.0029 (13)	−0.0036 (13)
C4	0.0541 (17)	0.0589 (18)	0.0532 (17)	−0.0020 (14)	−0.0055 (14)	0.0058 (14)
C5	0.0500 (16)	0.0567 (18)	0.0529 (17)	0.0045 (14)	0.0060 (13)	−0.0017 (14)
C6	0.0648 (19)	0.083 (2)	0.0436 (16)	−0.0239 (17)	−0.0022 (14)	0.0001 (15)
C7	0.066 (2)	0.087 (2)	0.0536 (18)	−0.0141 (18)	0.0038 (15)	0.0158 (17)
C8	0.071 (2)	0.072 (2)	0.0577 (18)	−0.0184 (17)	0.0011 (16)	0.0155 (16)
C9	0.0610 (19)	0.0630 (19)	0.0519 (17)	−0.0137 (15)	0.0029 (14)	0.0056 (14)
C10	0.087 (2)	0.081 (2)	0.0528 (18)	−0.035 (2)	−0.0044 (17)	0.0080 (17)
C11	0.088 (3)	0.071 (2)	0.0554 (19)	−0.0243 (19)	0.0089 (18)	0.0092 (16)
C12	0.0528 (19)	0.091 (3)	0.067 (2)	−0.0154 (17)	0.0021 (16)	−0.0005 (19)
C13	0.0604 (19)	0.087 (2)	0.0539 (18)	−0.0181 (17)	−0.0011 (15)	0.0139 (17)
C14	0.0549 (18)	0.0577 (18)	0.0610 (18)	0.0012 (15)	0.0049 (14)	0.0080 (15)
C15	0.0536 (19)	0.067 (2)	0.072 (2)	0.0103 (16)	−0.0086 (16)	−0.0051 (17)
C16	0.0420 (16)	0.0633 (19)	0.0662 (19)	−0.0035 (14)	0.0026 (14)	−0.0270 (16)
C17	0.0556 (19)	0.0523 (18)	0.075 (2)	−0.0111 (15)	0.0205 (16)	−0.0083 (16)
C18	0.0519 (17)	0.0450 (16)	0.0714 (19)	0.0004 (14)	0.0144 (15)	0.0040 (14)
C22	0.0505 (18)	0.093 (3)	0.075 (2)	0.0004 (18)	0.0081 (16)	−0.0315 (19)
C23	0.0454 (18)	0.085 (2)	0.078 (2)	−0.0009 (16)	0.0049 (15)	−0.0235 (19)
C24	0.0444 (17)	0.069 (2)	0.0658 (19)	0.0068 (15)	0.0134 (15)	−0.0023 (16)
C25	0.0529 (19)	0.068 (2)	0.067 (2)	−0.0042 (15)	0.0006 (15)	−0.0077 (16)
C26	0.0459 (18)	0.086 (2)	0.076 (2)	−0.0011 (16)	0.0127 (16)	−0.0210 (19)
C27	0.067 (2)	0.0555 (18)	0.0635 (19)	−0.0110 (16)	0.0054 (16)	0.0075 (15)
C28	0.083 (2)	0.064 (2)	0.061 (2)	−0.0053 (18)	−0.0125 (17)	−0.0039 (16)
C29	0.077 (2)	0.0566 (18)	0.0502 (17)	0.0181 (17)	0.0019 (16)	0.0008 (14)
C30	0.080 (2)	0.065 (2)	0.0514 (18)	0.0003 (18)	0.0166 (16)	0.0113 (16)
C31	0.068 (2)	0.0598 (19)	0.0558 (18)	−0.0119 (16)	0.0109 (15)	0.0032 (15)
C32	0.114 (3)	0.084 (2)	0.055 (2)	0.032 (2)	−0.006 (2)	−0.0059 (18)
C33	0.110 (3)	0.068 (2)	0.063 (2)	0.008 (2)	−0.019 (2)	−0.0084 (17)
C34	0.072 (2)	0.068 (2)	0.079 (2)	−0.0027 (18)	−0.0117 (18)	−0.0036 (18)
C35	0.0628 (19)	0.0544 (18)	0.0604 (19)	−0.0077 (15)	−0.0041 (15)	0.0021 (15)
C36	0.067 (2)	0.078 (2)	0.0520 (18)	−0.0078 (17)	−0.0096 (16)	0.0012 (16)
C37	0.067 (2)	0.088 (2)	0.059 (2)	−0.0044 (19)	0.0020 (17)	−0.0039 (18)
C38	0.071 (2)	0.074 (2)	0.0533 (18)	−0.0004 (17)	0.0023 (16)	−0.0016 (16)
C39	0.072 (2)	0.074 (2)	0.0508 (18)	−0.0120 (18)	−0.0068 (16)	0.0083 (16)
C40	0.0473 (17)	0.0565 (18)	0.082 (2)	−0.0019 (14)	0.0132 (15)	−0.0248 (16)
C41	0.0493 (18)	0.067 (2)	0.079 (2)	0.0020 (15)	0.0172 (16)	−0.0292 (17)
C42	0.0462 (16)	0.0533 (16)	0.0512 (16)	0.0007 (13)	0.0085 (13)	0.0006 (13)
C43	0.0526 (18)	0.0539 (17)	0.0586 (17)	−0.0032 (14)	0.0075 (14)	−0.0104 (14)
C44	0.0540 (18)	0.0569 (18)	0.0583 (17)	0.0033 (14)	0.0130 (14)	−0.0152 (15)
C45	0.0461 (17)	0.072 (2)	0.0648 (19)	−0.0044 (15)	0.0103 (14)	−0.0062 (16)
C46	0.0468 (17)	0.0631 (19)	0.080 (2)	0.0026 (15)	0.0164 (15)	0.0073 (16)
C47	0.056 (2)	0.115 (3)	0.073 (2)	−0.012 (2)	0.0145 (17)	0.003 (2)
C48	0.0484 (17)	0.073 (2)	0.065 (2)	−0.0003 (15)	0.0141 (15)	−0.0080 (16)
C49	0.0499 (18)	0.071 (2)	0.070 (2)	−0.0004 (16)	0.0001 (15)	0.0039 (17)
C50	0.060 (2)	0.079 (2)	0.080 (2)	−0.0052 (17)	0.0068 (18)	0.0092 (19)
C51	0.076 (3)	0.139 (4)	0.060 (2)	−0.020 (2)	0.0110 (19)	−0.025 (2)
C52	0.067 (2)	0.129 (3)	0.074 (2)	−0.034 (2)	0.0202 (19)	−0.022 (2)
C19	0.0418 (17)	0.107 (3)	0.087 (2)	0.0042 (18)	0.0012 (16)	−0.042 (2)
C20	0.053 (3)	0.088 (4)	0.075 (3)	0.023 (3)	0.007 (3)	−0.017 (3)
C21	0.067 (3)	0.057 (3)	0.078 (3)	0.011 (2)	0.007 (2)	−0.014 (2)
C20'	0.039 (7)	0.062 (11)	0.072 (12)	−0.013 (8)	0.009 (7)	−0.025 (8)
C21'	0.070 (10)	0.049 (10)	0.084 (13)	−0.020 (8)	0.017 (9)	−0.026 (9)
O1	0.0574 (13)	0.0573 (12)	0.0470 (11)	−0.0104 (11)	0.0023 (10)	0.0029 (10)
P1	0.0731 (6)	0.0797 (7)	0.0772 (6)	−0.0121 (5)	0.0171 (5)	−0.0017 (5)
F1	0.50 (2)	0.109 (6)	0.129 (8)	−0.002 (9)	0.036 (10)	0.078 (6)
F2	0.066 (3)	0.229 (8)	0.113 (5)	0.017 (3)	0.022 (3)	0.026 (5)
F3	0.142 (5)	0.172 (6)	0.112 (5)	0.048 (4)	−0.023 (4)	0.035 (4)
F4	0.126 (6)	0.201 (9)	0.260 (12)	−0.073 (6)	0.126 (7)	−0.075 (8)
F5	0.166 (7)	0.164 (9)	0.170 (10)	−0.008 (7)	−0.013 (8)	−0.105 (8)
F6	0.201 (7)	0.132 (6)	0.078 (3)	−0.078 (5)	0.006 (4)	−0.017 (3)
F1'	0.41 (3)	0.31 (3)	0.066 (6)	−0.02 (2)	0.019 (11)	−0.035 (11)
F2'	0.070 (6)	0.306 (19)	0.245 (18)	0.048 (8)	−0.029 (8)	0.012 (15)
F3'	0.45 (4)	0.35 (3)	0.120 (10)	−0.03 (3)	0.164 (17)	0.057 (14)
F4'	0.204 (15)	0.210 (14)	0.197 (15)	0.173 (13)	−0.020 (12)	0.011 (10)
F5'	0.211 (14)	0.094 (7)	0.207 (19)	−0.051 (7)	−0.027 (16)	−0.012 (10)
F6'	0.38 (3)	0.183 (18)	0.38 (3)	−0.22 (2)	0.04 (3)	0.05 (2)
P2	0.0945 (8)	0.0867 (7)	0.0619 (6)	−0.0170 (6)	−0.0218 (5)	0.0009 (5)
F7	0.170 (19)	0.16 (2)	0.22 (2)	−0.029 (16)	0.094 (16)	−0.021 (16)
F8	0.198 (19)	0.134 (14)	0.173 (19)	−0.058 (15)	−0.139 (16)	0.036 (14)
F9	0.106 (10)	0.23 (2)	0.18 (2)	−0.065 (9)	0.026 (10)	0.098 (17)
F10	0.173 (19)	0.103 (9)	0.125 (10)	0.010 (8)	−0.086 (12)	0.010 (7)
F11	0.33 (3)	0.20 (2)	0.075 (9)	0.025 (17)	0.082 (15)	−0.052 (10)
F12	0.20 (2)	0.166 (15)	0.24 (2)	−0.014 (12)	0.014 (15)	−0.126 (14)
F7'	0.133 (6)	0.141 (6)	0.101 (4)	0.043 (5)	0.039 (3)	0.058 (4)
F8'	0.141 (6)	0.143 (6)	0.181 (9)	0.052 (5)	−0.091 (5)	−0.024 (5)
F9'	0.328 (16)	0.152 (7)	0.093 (4)	−0.077 (9)	0.009 (7)	0.023 (4)
F10'	0.063 (4)	0.305 (13)	0.190 (9)	−0.018 (5)	−0.003 (4)	0.024 (7)
F11'	0.149 (5)	0.082 (4)	0.134 (7)	−0.023 (3)	−0.021 (4)	−0.024 (3)
F12'	0.192 (8)	0.092 (4)	0.124 (5)	−0.031 (3)	−0.066 (5)	−0.020 (3)

Geometric parameters (Å, º)

Mn1—O2	2.1829 (19)	C33—C34	1.507 (5)
Mn1—O3	2.196 (2)	C33—H33A	0.9700
Mn1—N4	2.267 (2)	C33—H33B	0.9700
Mn1—N2	2.283 (2)	C34—C35	1.505 (4)
Mn1—N1	2.285 (2)	C34—H34A	0.9700
Mn1—N3	2.286 (2)	C34—H34B	0.9700
N1—C5	1.337 (3)	C35—C36	1.380 (4)
N1—C1	1.340 (3)	C35—C38	1.381 (4)
N2—C18	1.337 (3)	C36—C37	1.368 (4)
N2—C14	1.339 (3)	C36—H36A	0.9300
N3—C27	1.337 (4)	C37—H37A	0.9300
N3—C31	1.338 (3)	C38—C39	1.373 (4)
N4—C44	1.333 (3)	C38—H38A	0.9300
N4—C40	1.334 (3)	C39—H39A	0.9300
N5—C11	1.327 (4)	C40—C41	1.373 (4)
N5—C12	1.329 (4)	C40—H40A	0.9300
N6—C24	1.325 (4)	C41—C42	1.379 (4)
N6—C25	1.330 (4)	C41—H41A	0.9300
N7—C39	1.332 (4)	C42—C43	1.381 (4)
N7—C37	1.337 (4)	C42—C45	1.505 (4)
N8—C50	1.321 (4)	C43—C44	1.369 (4)
N8—C51	1.321 (4)	C43—H43A	0.9300
O2—H21	0.85 (4)	C44—H44A	0.9300
O2—H22	0.80 (4)	C45—C46	1.519 (4)
O3—H31	0.79 (4)	C45—H45A	0.9700
O3—H32	0.83 (4)	C45—H45B	0.9700
C1—C2	1.372 (4)	C46—C47	1.499 (4)
C1—H1A	0.9300	C46—H46A	0.9700
C2—C3	1.382 (4)	C46—H46B	0.9700
C2—H2A	0.9300	C47—C48	1.516 (4)
C3—C4	1.390 (4)	C47—H47A	0.9700
C3—C6	1.500 (4)	C47—H47B	0.9700
C4—C5	1.374 (4)	C48—C49	1.359 (4)
C4—H4A	0.9300	C48—C52	1.385 (5)
C5—H5A	0.9300	C49—C50	1.371 (4)
C6—C7	1.533 (4)	C49—H49A	0.9300
C6—H6A	0.9700	C50—H50A	0.9300
C6—H6B	0.9700	C51—C52	1.381 (5)
C7—C8	1.500 (4)	C51—H51A	0.9300
C7—H7A	0.9700	C52—H52A	0.9300
C7—H7B	0.9700	C19—C20'	1.551 (9)
C8—C9	1.512 (4)	C19—C20	1.567 (5)
C8—H8A	0.9700	C19—H19A	0.9700
C8—H8B	0.9700	C19—H19B	0.9700
C9—C13	1.372 (4)	C19—H19C	0.9701
C9—C10	1.378 (4)	C19—H19D	0.9699
C10—C11	1.374 (4)	C20—C21	1.509 (6)
C10—H10A	0.9300	C20—H20A	0.9700
C11—H11A	0.9300	C20—H20B	0.9700
C12—C13	1.375 (4)	C21—H21A	0.9700
C12—H12A	0.9300	C21—H21B	0.9700
C13—H13A	0.9300	C20'—C21'	1.525 (10)
C14—C15	1.379 (4)	C20'—H20C	0.9700
C14—H14A	0.9300	C20'—H20D	0.9700
C15—C16	1.384 (4)	C21'—H21C	0.9700
C15—H15A	0.9300	C21'—H21D	0.9700
C16—C17	1.380 (4)	O1—H11	0.85 (4)
C16—C19	1.509 (4)	O1—H12	0.86 (4)
C17—C18	1.373 (4)	P1—F1	1.501 (6)
C17—H17A	0.9300	P1—F2	1.552 (4)
C18—H18A	0.9300	P1—F3	1.572 (5)
C22—C26	1.377 (4)	P1—F4	1.520 (5)
C22—C23	1.386 (4)	P1—F5	1.512 (6)
C22—C21	1.537 (5)	P1—F6	1.582 (5)
C22—C21'	1.581 (9)	P1—F1'	1.525 (9)
C23—C24	1.372 (4)	P1—F2'	1.562 (8)
C23—H23A	0.9300	P1—F3'	1.494 (8)
C24—H24A	0.9300	P1—F4'	1.500 (7)
C25—C26	1.372 (4)	P1—F5'	1.525 (9)
C25—H25A	0.9300	P1—F6'	1.508 (9)
C26—H26A	0.9300	P2—F7	1.549 (10)
C27—C28	1.373 (4)	P2—F8	1.551 (9)
C27—H27A	0.9300	P2—F9	1.560 (9)
C28—C29	1.375 (4)	P2—F10	1.583 (9)
C28—H28A	0.9300	P2—F11	1.535 (9)
C29—C30	1.373 (5)	P2—F12	1.546 (9)
C29—C32	1.508 (4)	P2—F7'	1.539 (4)
C30—C31	1.381 (4)	P2—F8'	1.534 (6)
C30—H30A	0.9300	P2—F9'	1.555 (6)
C31—H31A	0.9300	P2—F10'	1.547 (6)
C32—C33	1.530 (5)	P2—F11'	1.566 (5)
C32—H32A	0.9700	P2—F12'	1.569 (5)
C32—H32B	0.9700
O2—Mn1—O3	173.03 (8)	C35—C36—H36A	119.8
O2—Mn1—N4	89.70 (8)	N7—C37—C36	123.8 (3)
O3—Mn1—N4	92.58 (8)	N7—C37—H37A	118.1
O2—Mn1—N2	87.70 (8)	C36—C37—H37A	118.1
O3—Mn1—N2	90.10 (8)	C39—C38—C35	120.1 (3)
N4—Mn1—N2	177.28 (8)	C39—C38—H38A	119.9
O2—Mn1—N1	88.69 (8)	C35—C38—H38A	119.9
O3—Mn1—N1	84.69 (8)	N7—C39—C38	123.8 (3)
N4—Mn1—N1	91.03 (8)	N7—C39—H39A	118.1
N2—Mn1—N1	89.71 (8)	C38—C39—H39A	118.1
O2—Mn1—N3	94.28 (8)	N4—C40—C41	123.2 (3)
O3—Mn1—N3	92.31 (8)	N4—C40—H40A	118.4
N4—Mn1—N3	89.65 (8)	C41—C40—H40A	118.4
N2—Mn1—N3	89.75 (8)	C40—C41—C42	120.5 (3)
N1—Mn1—N3	176.96 (8)	C40—C41—H41A	119.7
C5—N1—C1	116.3 (2)	C42—C41—H41A	119.7
C5—N1—Mn1	121.23 (18)	C41—C42—C43	116.0 (3)
C1—N1—Mn1	121.46 (19)	C41—C42—C45	122.1 (3)
C18—N2—C14	116.2 (2)	C43—C42—C45	121.9 (3)
C18—N2—Mn1	121.17 (19)	C44—C43—C42	120.4 (3)
C14—N2—Mn1	121.64 (18)	C44—C43—H43A	119.8
C27—N3—C31	115.8 (3)	C42—C43—H43A	119.8
C27—N3—Mn1	120.26 (19)	N4—C44—C43	123.5 (3)
C31—N3—Mn1	123.9 (2)	N4—C44—H44A	118.3
C44—N4—C40	116.4 (2)	C43—C44—H44A	118.3
C44—N4—Mn1	121.04 (18)	C42—C45—C46	112.3 (3)
C40—N4—Mn1	122.24 (19)	C42—C45—H45A	109.1
C11—N5—C12	115.6 (3)	C46—C45—H45A	109.1
C24—N6—C25	115.9 (3)	C42—C45—H45B	109.1
C39—N7—C37	115.8 (3)	C46—C45—H45B	109.1
C50—N8—C51	115.5 (3)	H45A—C45—H45B	107.9
Mn1—O2—H21	123 (2)	C47—C46—C45	112.5 (3)
Mn1—O2—H22	129 (3)	C47—C46—H46A	109.1
H21—O2—H22	108 (3)	C45—C46—H46A	109.1
Mn1—O3—H31	125 (3)	C47—C46—H46B	109.1
Mn1—O3—H32	126 (2)	C45—C46—H46B	109.1
H31—O3—H32	108 (3)	H46A—C46—H46B	107.8
N1—C1—C2	123.3 (3)	C46—C47—C48	116.1 (3)
N1—C1—H1A	118.4	C46—C47—H47A	108.3
C2—C1—H1A	118.4	C48—C47—H47A	108.3
C1—C2—C3	120.6 (3)	C46—C47—H47B	108.3
C1—C2—H2A	119.7	C48—C47—H47B	108.3
C3—C2—H2A	119.7	H47A—C47—H47B	107.4
C2—C3—C4	116.1 (3)	C49—C48—C52	115.9 (3)
C2—C3—C6	122.3 (3)	C49—C48—C47	120.0 (3)
C4—C3—C6	121.6 (3)	C52—C48—C47	124.1 (3)
C5—C4—C3	120.0 (3)	C48—C49—C50	120.2 (3)
C5—C4—H4A	120.0	C48—C49—H49A	119.9
C3—C4—H4A	120.0	C50—C49—H49A	119.9
N1—C5—C4	123.6 (3)	N8—C50—C49	124.7 (3)
N1—C5—H5A	118.2	N8—C50—H50A	117.7
C4—C5—H5A	118.2	C49—C50—H50A	117.7
C3—C6—C7	112.8 (2)	N8—C51—C52	123.5 (4)
C3—C6—H6A	109.0	N8—C51—H51A	118.3
C7—C6—H6A	109.0	C52—C51—H51A	118.3
C3—C6—H6B	109.0	C51—C52—C48	120.1 (3)
C7—C6—H6B	109.0	C51—C52—H52A	119.9
H6A—C6—H6B	107.8	C48—C52—H52A	119.9
C8—C7—C6	114.3 (3)	C16—C19—C20'	115.4 (7)
C8—C7—H7A	108.7	C16—C19—C20	110.8 (3)
C6—C7—H7A	108.7	C16—C19—H19A	109.5
C8—C7—H7B	108.7	C20—C19—H19A	109.5
C6—C7—H7B	108.7	C16—C19—H19B	109.5
H7A—C7—H7B	107.6	C20—C19—H19B	109.5
C7—C8—C9	115.3 (3)	H19A—C19—H19B	108.1
C7—C8—H8A	108.5	C16—C19—H19C	108.3
C9—C8—H8A	108.5	C20'—C19—H19C	108.3
C7—C8—H8B	108.5	C16—C19—H19D	109.0
C9—C8—H8B	108.5	C20'—C19—H19D	107.9
H8A—C8—H8B	107.5	H19C—C19—H19D	107.8
C13—C9—C10	116.1 (3)	C21—C20—C19	111.6 (4)
C13—C9—C8	122.4 (3)	C21—C20—H20A	109.3
C10—C9—C8	121.4 (3)	C19—C20—H20A	109.3
C11—C10—C9	119.9 (3)	C21—C20—H20B	109.3
C11—C10—H10A	120.0	C19—C20—H20B	109.3
C9—C10—H10A	120.0	H20A—C20—H20B	108.0
N5—C11—C10	124.2 (3)	C20—C21—C22	109.8 (4)
N5—C11—H11A	117.9	C20—C21—H21A	109.7
C10—C11—H11A	117.9	C22—C21—H21A	109.7
N5—C12—C13	123.8 (3)	C20—C21—H21B	109.7
N5—C12—H12A	118.1	C22—C21—H21B	109.7
C13—C12—H12A	118.1	H21A—C21—H21B	108.2
C9—C13—C12	120.4 (3)	C21'—C20'—C19	112.5 (8)
C9—C13—H13A	119.8	C21'—C20'—H20C	109.1
C12—C13—H13A	119.8	C19—C20'—H20C	109.1
N2—C14—C15	123.5 (3)	C21'—C20'—H20D	109.1
N2—C14—H14A	118.3	C19—C20'—H20D	109.1
C15—C14—H14A	118.3	H20C—C20'—H20D	107.8
C14—C15—C16	119.9 (3)	C20'—C21'—C22	105.9 (8)
C14—C15—H15A	120.1	C20'—C21'—H21C	110.6
C16—C15—H15A	120.1	C22—C21'—H21C	110.6
C17—C16—C15	116.6 (3)	C20'—C21'—H21D	110.6
C17—C16—C19	122.0 (3)	C22—C21'—H21D	110.6
C15—C16—C19	121.4 (3)	H21C—C21'—H21D	108.7
C18—C17—C16	120.2 (3)	H11—O1—H12	114 (3)
C18—C17—H17A	119.9	F1—P1—F5	97.0 (6)
C16—C17—H17A	119.9	F1—P1—F4	88.5 (8)
N2—C18—C17	123.6 (3)	F5—P1—F4	92.8 (6)
N2—C18—H18A	118.2	F1—P1—F2	92.3 (7)
C17—C18—H18A	118.2	F5—P1—F2	93.0 (6)
C26—C22—C23	116.3 (3)	F4—P1—F2	174.0 (5)
C26—C22—C21	122.6 (3)	F1—P1—F3	172.9 (6)
C23—C22—C21	120.6 (3)	F5—P1—F3	90.0 (6)
C26—C22—C21'	114.1 (5)	F4—P1—F3	92.5 (5)
C23—C22—C21'	118.2 (7)	F2—P1—F3	85.9 (4)
C24—C23—C22	119.5 (3)	F1—P1—F6	86.3 (5)
C24—C23—H23A	120.3	F5—P1—F6	176.4 (7)
C22—C23—H23A	120.3	F4—P1—F6	85.9 (5)
N6—C24—C23	124.4 (3)	F2—P1—F6	88.3 (4)
N6—C24—H24A	117.8	F3—P1—F6	86.8 (4)
C23—C24—H24A	117.8	F3'—P1—F4'	98.8 (13)
N6—C25—C26	123.7 (3)	F3'—P1—F6'	95.8 (13)
N6—C25—H25A	118.1	F4'—P1—F6'	97.1 (14)
C26—C25—H25A	118.1	F3'—P1—F1'	169.0 (15)
C25—C26—C22	120.2 (3)	F4'—P1—F1'	90.5 (12)
C25—C26—H26A	119.9	F6'—P1—F1'	88.8 (11)
C22—C26—H26A	119.9	F3'—P1—F5'	88.8 (10)
N3—C27—C28	123.6 (3)	F4'—P1—F5'	92.3 (13)
N3—C27—H27A	118.2	F6'—P1—F5'	168.7 (15)
C28—C27—H27A	118.2	F1'—P1—F5'	85.0 (11)
C27—C28—C29	120.5 (3)	F3'—P1—F2'	89.7 (12)
C27—C28—H28A	119.7	F4'—P1—F2'	165.7 (10)
C29—C28—H28A	119.7	F6'—P1—F2'	93.4 (14)
C30—C29—C28	116.4 (3)	F1'—P1—F2'	80.1 (12)
C30—C29—C32	123.0 (3)	F5'—P1—F2'	76.3 (12)
C28—C29—C32	120.6 (3)	F11—P2—F12	173.8 (15)
C29—C30—C31	120.3 (3)	F11—P2—F7	100.3 (17)
C29—C30—H30A	119.9	F12—P2—F7	79.4 (19)
C31—C30—H30A	119.9	F11—P2—F8	85.8 (15)
N3—C31—C30	123.5 (3)	F12—P2—F8	88.0 (14)
N3—C31—H31A	118.3	F7—P2—F8	90.8 (17)
C30—C31—H31A	118.3	F7—P2—F9	172.7 (17)
C29—C32—C33	112.6 (3)	F8—P2—F9	94.2 (15)
C29—C32—H32A	109.1	F11—P2—F9	85.3 (16)
C33—C32—H32A	109.1	F11—P2—F10	83.0 (14)
C29—C32—H32B	109.1	F12—P2—F10	103.2 (14)
C33—C32—H32B	109.1	F7—P2—F10	87.8 (14)
H32A—C32—H32B	107.8	F8—P2—F10	168.3 (13)
C34—C33—C32	113.7 (3)	F9—P2—F10	88.4 (12)
C34—C33—H33A	108.8	F12—P2—F9	95.4 (17)
C32—C33—H33A	108.8	F8'—P2—F7'	91.5 (7)
C34—C33—H33B	108.8	F8'—P2—F10'	176.2 (7)
C32—C33—H33B	108.8	F7'—P2—F10'	89.8 (6)
H33A—C33—H33B	107.7	F8'—P2—F9'	88.3 (8)
C35—C34—C33	112.5 (3)	F7'—P2—F9'	176.9 (7)
C35—C34—H34A	109.1	F10'—P2—F9'	90.7 (7)
C33—C34—H34A	109.1	F8'—P2—F11'	92.0 (6)
C35—C34—H34B	109.1	F7'—P2—F11'	85.3 (7)
C33—C34—H34B	109.1	F10'—P2—F11'	91.6 (6)
H34A—C34—H34B	107.8	F9'—P2—F11'	91.7 (6)
C36—C35—C38	116.1 (3)	F8'—P2—F12'	90.2 (6)
C36—C35—C34	122.4 (3)	F7'—P2—F12'	92.7 (7)
C38—C35—C34	121.4 (3)	F10'—P2—F12'	86.3 (6)
C37—C36—C35	120.3 (3)	F9'—P2—F12'	90.4 (6)
C37—C36—H36A	119.8	F11'—P2—F12'	177.1 (5)
O2—Mn1—N1—C5	−141.1 (2)	C22—C23—C24—N6	1.0 (5)
O3—Mn1—N1—C5	41.0 (2)	C24—N6—C25—C26	−0.2 (5)
N4—Mn1—N1—C5	−51.4 (2)	N6—C25—C26—C22	−0.1 (5)
N2—Mn1—N1—C5	131.2 (2)	C23—C22—C26—C25	0.8 (5)
O2—Mn1—N1—C1	50.6 (2)	C21—C22—C26—C25	−170.8 (4)
O3—Mn1—N1—C1	−127.2 (2)	C21'—C22—C26—C25	143.7 (7)
N4—Mn1—N1—C1	140.3 (2)	C31—N3—C27—C28	−0.6 (4)
N2—Mn1—N1—C1	−37.1 (2)	Mn1—N3—C27—C28	178.5 (2)
O2—Mn1—N2—C18	−128.8 (2)	N3—C27—C28—C29	0.6 (5)
O3—Mn1—N2—C18	44.6 (2)	C27—C28—C29—C30	0.1 (5)
N1—Mn1—N2—C18	−40.1 (2)	C27—C28—C29—C32	−179.0 (3)
N3—Mn1—N2—C18	136.9 (2)	C28—C29—C30—C31	−0.7 (5)
O2—Mn1—N2—C14	39.2 (2)	C32—C29—C30—C31	178.4 (3)
O3—Mn1—N2—C14	−147.4 (2)	C27—N3—C31—C30	−0.1 (4)
N1—Mn1—N2—C14	127.9 (2)	Mn1—N3—C31—C30	−179.1 (2)
N3—Mn1—N2—C14	−55.1 (2)	C29—C30—C31—N3	0.7 (5)
O2—Mn1—N3—C27	−130.5 (2)	C30—C29—C32—C33	−108.8 (4)
O3—Mn1—N3—C27	47.2 (2)	C28—C29—C32—C33	70.3 (4)
N4—Mn1—N3—C27	139.8 (2)	C29—C32—C33—C34	68.0 (4)
N2—Mn1—N3—C27	−42.9 (2)	C32—C33—C34—C35	−176.0 (3)
O2—Mn1—N3—C31	48.4 (2)	C33—C34—C35—C36	112.1 (4)
O3—Mn1—N3—C31	−133.8 (2)	C33—C34—C35—C38	−67.1 (4)
N4—Mn1—N3—C31	−41.3 (2)	C38—C35—C36—C37	−0.2 (5)
N2—Mn1—N3—C31	136.1 (2)	C34—C35—C36—C37	−179.4 (3)
O2—Mn1—N4—C44	37.3 (2)	C39—N7—C37—C36	−1.2 (5)
O3—Mn1—N4—C44	−136.1 (2)	C35—C36—C37—N7	0.9 (5)
N1—Mn1—N4—C44	−51.4 (2)	C36—C35—C38—C39	0.0 (5)
N3—Mn1—N4—C44	131.6 (2)	C34—C35—C38—C39	179.2 (3)
O2—Mn1—N4—C40	−135.7 (2)	C37—N7—C39—C38	1.0 (5)
O3—Mn1—N4—C40	50.9 (2)	C35—C38—C39—N7	−0.4 (5)
N1—Mn1—N4—C40	135.6 (2)	C44—N4—C40—C41	−2.0 (5)
N3—Mn1—N4—C40	−41.4 (2)	Mn1—N4—C40—C41	171.3 (3)
C5—N1—C1—C2	−2.3 (4)	N4—C40—C41—C42	1.0 (5)
Mn1—N1—C1—C2	166.5 (2)	C40—C41—C42—C43	1.0 (5)
N1—C1—C2—C3	−0.3 (4)	C40—C41—C42—C45	−178.1 (3)
C1—C2—C3—C4	2.6 (4)	C41—C42—C43—C44	−1.9 (4)
C1—C2—C3—C6	−175.4 (3)	C45—C42—C43—C44	177.2 (3)
C2—C3—C4—C5	−2.3 (4)	C40—N4—C44—C43	1.1 (4)
C6—C3—C4—C5	175.6 (3)	Mn1—N4—C44—C43	−172.3 (2)
C1—N1—C5—C4	2.5 (4)	C42—C43—C44—N4	0.9 (5)
Mn1—N1—C5—C4	−166.3 (2)	C41—C42—C45—C46	62.0 (4)
C3—C4—C5—N1	−0.2 (4)	C43—C42—C45—C46	−117.0 (3)
C2—C3—C6—C7	88.4 (4)	C42—C45—C46—C47	179.5 (3)
C4—C3—C6—C7	−89.4 (4)	C45—C46—C47—C48	−176.6 (3)
C3—C6—C7—C8	−64.9 (4)	C46—C47—C48—C49	156.7 (3)
C6—C7—C8—C9	−173.0 (3)	C46—C47—C48—C52	−22.8 (5)
C7—C8—C9—C13	−132.7 (3)	C52—C48—C49—C50	−3.0 (5)
C7—C8—C9—C10	48.8 (5)	C47—C48—C49—C50	177.5 (3)
C13—C9—C10—C11	−1.4 (5)	C51—N8—C50—C49	1.7 (5)
C8—C9—C10—C11	177.2 (3)	C48—C49—C50—N8	1.5 (5)
C12—N5—C11—C10	−0.1 (5)	C50—N8—C51—C52	−3.3 (6)
C9—C10—C11—N5	1.2 (6)	N8—C51—C52—C48	1.7 (7)
C11—N5—C12—C13	−0.7 (5)	C49—C48—C52—C51	1.5 (6)
C10—C9—C13—C12	0.7 (5)	C47—C48—C52—C51	−179.0 (4)
C8—C9—C13—C12	−177.9 (3)	C17—C16—C19—C20'	57.6 (8)
N5—C12—C13—C9	0.4 (6)	C15—C16—C19—C20'	−120.5 (7)
C18—N2—C14—C15	2.0 (4)	C17—C16—C19—C20	93.5 (4)
Mn1—N2—C14—C15	−166.6 (2)	C15—C16—C19—C20	−84.6 (4)
N2—C14—C15—C16	0.3 (5)	C16—C19—C20—C21	−68.0 (6)
C14—C15—C16—C17	−2.6 (4)	C20'—C19—C20—C21	36.9 (11)
C14—C15—C16—C19	175.6 (3)	C19—C20—C21—C22	−174.6 (3)
C15—C16—C17—C18	2.7 (4)	C26—C22—C21—C20	−119.1 (5)
C19—C16—C17—C18	−175.5 (3)	C23—C22—C21—C20	69.8 (6)
C14—N2—C18—C17	−1.9 (4)	C21'—C22—C21—C20	−29.1 (8)
Mn1—N2—C18—C17	166.7 (2)	C16—C19—C20'—C21'	62.6 (16)
C16—C17—C18—N2	−0.5 (5)	C20—C19—C20'—C21'	−27.0 (9)
C26—C22—C23—C24	−1.2 (5)	C19—C20'—C21'—C22	−173.7 (10)
C21—C22—C23—C24	170.5 (4)	C26—C22—C21'—C20'	148.5 (11)
C21'—C22—C23—C24	−142.5 (6)	C23—C22—C21'—C20'	−69.4 (14)
C25—N6—C24—C23	−0.3 (5)	C21—C22—C21'—C20'	35.8 (9)

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O2—H21···O1	0.85 (4)	1.85 (4)	2.693 (3)	173 (3)
O1—H11···N7^i	0.85 (4)	1.94 (4)	2.775 (3)	169 (3)
O1—H12···N8^ii	0.86 (4)	1.90 (4)	2.752 (3)	172 (3)
O2—H22···N5^iii	0.80 (4)	2.02 (4)	2.818 (3)	174 (4)
O3—H31···N6^iv	0.79 (4)	2.07 (4)	2.861 (3)	174 (4)
O3—H32···O1^v	0.83 (4)	1.92 (4)	2.733 (3)	169 (3)

Symmetry codes: (i) x+1/2, −y+1/2, −z; (ii) x−1/2, −y+1/2, −z; (iii) −x+1, y+1/2, −z+1/2; (iv) −x+1, y−1/2, −z+1/2; (v) −x+3/2, y−1/2, z.