metal-organic compounds\(\def\hfill{\hskip 5em}\def\hfil{\hskip 3em}\def\eqno#1{\hfil {#1}}\)

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μ3-Oxo-hexa-μ2-pivalato-(pivalic acid-κO)bis­­(pyridine-κN)trimanganese(III,III,II)

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aGazi University, Department of Physics Education, Beşevler, 06500 Ankara, Turkey, bAfyon Kocatepe University, Department of Chemistry, Science and Literature Faculty, 03200 Afyonkarahisar, Turkey, cDepartment of Physics, Science and Literature Faculty, Ondokuz Mayıs University, TR-55139, kurupelit Samsun, Turkey, and dSchool of Chemical Sciences, University of East Anglia, Norwich NR4 7TJ, England
*Correspondence e-mail: msari@gazi.edu.tr

(Received 27 September 2006; accepted 13 November 2006; online 24 November 2006)

The asymmetric unit of the title compound, [Mn3(C5H9O2)6O(C5H5N)2(C5H10O2)], comprises two independent and similar [MnIII2MnIIO{(CH3)3CCO2}6(py)2(CH3)3CCOOH] (py = pyridine) mol­ecules each with an Mn3(μ3-O) core. In each mol­ecule, the Mn atoms have octa­hedral geometry with two coordinated pyridines bonded to two MnIII and a terminal pivalic acid coordinated to the MnII atom.

Comment

Oxo-centered triangular Mn complexes, Mn3(μ3-O), have been considered as effective models for studying MM inter­actions in mixed-metal clusters, and electron delocalization in mixed-valence clusters. A wide variety of mixed-metal combinations and mixed-valency combinations have been reported (Cannon & White, 1988[Cannon, R. D. & White, R. P. (1988). Prog. Inorg. Chem. 36, 95-104.]; Jayasooriya et al., 1989[Jayasooriya, U. A., Cannon, R. D., White, R. P. & Kearley, G. J. (1989). Angew. Chem. Int. Ed. Engl. 28, 930-937.]; Wu et al., 1998[Wu, R., Poyraz, M., Sowrey, F. E., Anson, C. E., Wocaldo, S., Powell, A. K., Jayasooriya, U. A., Cannon, D. R., Nakamoto, T., Katada, M. & Sano, H. (1998). Inorg. Chem. 37, 1913-1921.]). In the Mn3(μ3-O) systems, the geometry of the central core remains relatively constant throughout the series and is often close to having threefold symmetry with a planar M3O unit (Wu et al., 1998[Wu, R., Poyraz, M., Sowrey, F. E., Anson, C. E., Wocaldo, S., Powell, A. K., Jayasooriya, U. A., Cannon, D. R., Nakamoto, T., Katada, M. & Sano, H. (1998). Inorg. Chem. 37, 1913-1921.]).

[Scheme 1]

In (I)[link], the three Mn atoms form a regular triangular geometry and are linked by a central μ3-O atom (Fig. 1[link]). The asymmetric unit consists of two independent and similar mol­ecules (A and B), [MnIII2MnIIO{(CH3)3CCO2}6(py)2(CH3)3CCOOH]. The Mn atoms in both mol­ecules have two different types of Mn—(μ3-O) bond lengths (Table 1[link]). The Mn3 triangle is isosceles and clearly indicates that one Mn atom differs from the other two. This is most logically inter­preted in terms of identifying Mn3A and Mn3B as having different oxidation states from the other Mn atoms. This asymmetry is most noticeable in the Mn3O central core, with longer Mn3A—O1 and Mn3B—O16 distances.

The planes of the coordinated pyridines are almost orthog­onal to the central Mn3O core. The Mn—N bond lengths in A and B are quite similar and in the range 2.081 (3) to 2.094 (4) Å: these bond lengths agree with MnIII—N for related Mn3(μ3-O) complexes [2.061 (10)–2.280 (7) Å; Baikie et al., 1978[Baikie, A. R. E., Hursthouse, M. B., New, D. B. & Thornton, P. (1978). J. Chem. Soc. Chem. Commun. pp. 62-63.]; Baikie et al., 1980[Baikie, A. R. E., Hursthouse, M. B., New, L., Thornton, P. & White, R. G. (1980). J. Chem. Soc. Chem. Commun. pp. 684-685.]; Vincent et al., 1987[Vincent, J. B., Chang, H. R., Folting, K., Huffman, J. C., Christou, G. & Hendrickson, D. N. (1987). J. Am. Chem. Soc. 109, 5703-5711.]; Wu et al., 1998[Wu, R., Poyraz, M., Sowrey, F. E., Anson, C. E., Wocaldo, S., Powell, A. K., Jayasooriya, U. A., Cannon, D. R., Nakamoto, T., Katada, M. & Sano, H. (1998). Inorg. Chem. 37, 1913-1921.]]. Other selected bond lengths and angles agree well with the literature values (see previous references).

In both mol­ecules, the MnIII atoms show a typical Jahn–Teller distortion, with two longer and two shorter Mn—O bonds. The long pair form a long axis in a pseudo-octa­hedral coordination (Wu et al., 1998[Wu, R., Poyraz, M., Sowrey, F. E., Anson, C. E., Wocaldo, S., Powell, A. K., Jayasooriya, U. A., Cannon, D. R., Nakamoto, T., Katada, M. & Sano, H. (1998). Inorg. Chem. 37, 1913-1921.]). The crystal structure is stabilized by inter­molecular O—H⋯O hydrogen bonds involving the H atoms of terminal pivalic acid groups and O atoms of the pivalate groups (Table 2[link]).

[Figure 1]
Figure 1
The mol­ecular structure and atomic labelling scheme of mol­ecule A in (I)[link]. Displacement ellipsoids are drawn at the 20% probability level. The tert-butyl methyl groups and H atoms, except for those of the pivalic acid ligands, have been omitted for clarity and open dashed lines indicate hydrogen bonds.

Experimental

A mixture of molten pivalic acid (60 ml), pyridine (40 ml) and water (20 ml) was added to a mixture of ground MnCl2·4H2O (8.8 g, 44 mmol) and finely ground KMnO4 (0.81 g, 5.2 mmol) in a 250 ml conical flask. The mixture was heated at 323–333 K with stirring and then the mixture was left to cool and filtered. Two layers in the flask were separated and after several days black crystals from the organic layer were collected, washed thoroughly with water and dried in air.

Crystal data
  • [Mn3(C5H9O2)6O(C5H5N)2(C5H10O2)]

  • Mr = 1047.88

  • Monoclinic, P 21 /c

  • a = 27.1668 (7) Å

  • b = 19.3139 (4) Å

  • c = 22.8444 (5) Å

  • β = 109.361 (2)°

  • V = 11308.5 (5) Å3

  • Z = 8

  • Dx = 1.231 Mg m−3

  • Mo Kα radiation

  • μ = 0.72 mm−1

  • T = 150 (2) K

  • Prism, black

  • 0.52 × 0.32 × 0.22 mm

Data collection
  • Stoe IPDS-2 diffractometer

  • Rotation method scans

  • Absorption correction: integration (X-RED32; Stoe & Cie, 2002[Stoe & Cie (2002). X-AREA (Version 1.18) and X-RED32 (Version 1.04). Stoe & Cie, Darmstadt, Germany.]) Tmin = 0.759, Tmax = 0.854

  • 20095 measured reflections

  • 19951 independent reflections

  • 12017 reflections with I > 2σ(I)

  • Rint = 0.110

  • θmax = 25.1°

Refinement
  • Refinement on F2

  • R[F2 > 2σ(F2)] = 0.057

  • wR(F2) = 0.123

  • S = 1.05

  • 19951 reflections

  • 1220 parameters

  • H-atom parameters constrained

  • w = 1/[σ2(Fo2) + (0.0596P)2] where P = (Fo2 + 2Fc2)/3

  • (Δ/σ)max = 0.024

  • Δρmax = 0.62 e Å−3

  • Δρmin = −0.41 e Å−3

  • Extinction correction: SHELXL97

  • Extinction coefficient: none

Table 1
Selected geometric parameters (Å, °)

Mn1A—O1 1.810 (3)
Mn1A—O2 2.140 (3)
Mn1A—O5 2.004 (3)
Mn1A—O13 2.076 (3)
Mn1A—O15 2.008 (3)
Mn2A—O1 1.814 (3)
Mn2A—O3 1.978 (3)
Mn2A—O4 2.167 (3)
Mn2A—O6 2.145 (3)
Mn2A—O8 1.960 (3)
Mn3A—O1 2.124 (3)
Mn3A—O7 2.207 (3)
Mn3A—O9 2.130 (3)
Mn3A—O10 2.224 (4)
Mn3A—O12 2.129 (4)
Mn3A—O14 2.169 (3)
Mn1B—O16 1.818 (3)
Mn1B—O17 2.198 (3)
Mn1B—O19 1.967 (3)
Mn1B—O28 1.962 (3)
Mn1B—O30 2.119 (3)
Mn2B—O16 1.816 (3)
Mn2B—O18 1.966 (3)
Mn2B—O20 2.162 (3)
Mn2B—O21 1.960 (3)
Mn2B—O23 2.174 (3)
Mn3B—O16 2.109 (3)
Mn3B—O22 2.133 (3)
Mn3B—O24 2.221 (3)
Mn3B—O25 2.251 (3)
Mn3B—O27 2.177 (3)
Mn3B—O29 2.131 (3)
O1—Mn1A—N1 177.67 (13)
O1—Mn2A—N2 178.47 (15)
Mn1A—O1—Mn2A 122.36 (15)
Mn1A—O1—Mn3A 118.09 (14)
Mn2A—O1—Mn3A 119.55 (14)
O16—Mn1B—N3 178.90 (14)
O16—Mn2B—N4 176.27 (14)
Mn1B—O16—Mn2B 124.60 (15)
Mn1B—O16—Mn3B 115.50 (13)
Mn2B—O16—Mn3B 119.88 (14)

Table 2
Hydrogen-bond geometry (Å, °)

D—H⋯A D—H H⋯A DA D—H⋯A
O11—H11⋯O7 0.84 1.77 2.605 (5) 172
O26—H26⋯O24 0.84 1.73 2.560 (4) 170

Ten tert-butyl groups are disordered, giving unrealistically anisotropic displacement parameters and bond lengths. The refinement was performed with soft restraints for the split C atom sites, leading to satisfactory refinement results. For the disordered tert-butyl groups the C—CH3 distances were constrained to 1.52 (2) Å. Fixed occupancy factors of 0.5 were applied for both positions initially as it was possible to obtain reasonable refined values for related pairs: these were subsequently allowed to vary but constrained to sum to unit occupancy. All non-H atoms, except for the disordered C atoms, were assigned anisotropic displacement parameters. The H atoms were placed in idealized positions and refined using a riding model, with distances in the range 0.84–0.98 Å and Uiso(H) = 1.2Ueq(C,O) or 1.5Ueq(methyl C).

Data collection: X-AREA (Stoe & Cie, 2002[Stoe & Cie (2002). X-AREA (Version 1.18) and X-RED32 (Version 1.04). Stoe & Cie, Darmstadt, Germany.]); cell refinement: X-AREA; data reduction: X-RED32 (Stoe & Cie, 2002[Stoe & Cie (2002). X-AREA (Version 1.18) and X-RED32 (Version 1.04). Stoe & Cie, Darmstadt, Germany.]); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997[Sheldrick, G. M. (1997). SHELXS97 and SHELXL97. University of Göttingen, Germany.]); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997[Sheldrick, G. M. (1997). SHELXS97 and SHELXL97. University of Göttingen, Germany.]); molecular graphics: ORTEP-3 (Farrugia, 1997[Farrugia, L. J. (1997). J. Appl. Cryst. 30, 565.]); software used to prepare material for publication: SHELXL97.

Supporting information


Computing details top

Data collection: X-AREA (Stoe & Cie, 2002); cell refinement: X-AREA; data reduction: X-RED32 (Stoe & Cie, 2002); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 (Farrugia, 1997); software used to prepare material for publication: SHELXL97.

µ3-Oxo-hexa-µ2-pivalato-(pivalic acid-κO)bis(pyridine- κN)trimanganese(III,III,II) top
Crystal data top
[Mn3(C5H9O2)6O(C5H5N)2(C5H10O2)]F(000) = 4424
Mr = 1047.88Dx = 1.231 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybcCell parameters from 25 reflections
a = 27.1668 (7) Åθ = 1.3–25.1°
b = 19.3139 (4) ŵ = 0.72 mm1
c = 22.8444 (5) ÅT = 150 K
β = 109.361 (2)°Prism, black
V = 11308.5 (5) Å30.52 × 0.32 × 0.22 mm
Z = 8
Data collection top
Stoe IPDS-2
diffractometer
19951 independent reflections
Radiation source: sealed X-ray tube, 12 x 0.4 mm long-fine focus12017 reflections with I > 2σ(I)
Plane graphite monochromatorRint = 0.110
φ? ω? scansθmax = 25.1°, θmin = 1.3°
Absorption correction: integration
(X-RED32; Stoe & Cie, 2002)
h = 3232
Tmin = 0.759, Tmax = 0.854k = 2323
20095 measured reflectionsl = 2727
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.057H-atom parameters constrained
wR(F2) = 0.123 w = 1/[σ2(Fo2) + (0.0596P)2]
where P = (Fo2 + 2Fc2)/3
S = 1.05(Δ/σ)max = 0.024
19951 reflectionsΔρmax = 0.62 e Å3
1220 parametersΔρmin = 0.41 e Å3
171 restraintsExtinction correction: SHELXL97
Primary atom site location: structure-invariant direct methodsExtinction coefficient: none
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Mn1A0.82531 (3)0.29243 (3)0.28979 (3)0.03915 (16)
Mn2A0.86849 (3)0.22251 (3)0.19076 (3)0.04138 (16)
Mn3A0.92477 (3)0.17895 (4)0.34288 (3)0.04764 (18)
O10.86982 (11)0.23465 (14)0.27000 (12)0.0407 (7)
O20.82317 (13)0.36962 (15)0.22181 (14)0.0527 (8)
O30.87468 (13)0.32199 (16)0.17391 (13)0.0510 (8)
O40.78475 (13)0.23235 (16)0.14760 (13)0.0508 (8)
O50.75918 (12)0.25502 (16)0.22926 (13)0.0495 (8)
O60.95130 (13)0.21480 (17)0.21140 (14)0.0553 (8)
O70.99221 (12)0.20329 (19)0.31305 (14)0.0614 (9)
O80.86048 (12)0.12173 (16)0.19245 (13)0.0503 (8)
O90.91518 (14)0.08968 (17)0.28545 (15)0.0592 (9)
O100.98269 (16)0.1329 (2)0.42685 (17)0.0720 (10)
O111.05629 (18)0.1799 (3)0.4246 (2)0.1142 (17)
H111.03780.19030.38830.171*
O120.86718 (14)0.13979 (17)0.37859 (15)0.0594 (9)
O130.81207 (12)0.22856 (15)0.35614 (14)0.0481 (7)
O140.94451 (12)0.27384 (17)0.39639 (14)0.0536 (8)
O150.88333 (12)0.35050 (15)0.34550 (13)0.0470 (7)
N10.77634 (15)0.35958 (18)0.31612 (15)0.0454 (9)
N20.86506 (15)0.20725 (19)0.09931 (16)0.0473 (9)
C10.7333 (2)0.3357 (3)0.3248 (2)0.0574 (13)
H10.72490.28800.31780.069*
C20.7005 (2)0.3779 (3)0.3437 (3)0.0721 (16)
H20.67020.35910.34970.087*
C30.7115 (3)0.4463 (3)0.3538 (2)0.0711 (16)
H30.68910.47620.36650.085*
C40.7557 (3)0.4709 (3)0.3453 (2)0.0703 (16)
H40.76500.51830.35280.084*
C50.7871 (2)0.4266 (2)0.3258 (2)0.0550 (13)
H50.81730.44460.31920.066*
C60.8500 (2)0.3732 (2)0.1867 (2)0.0529 (12)
C70.8506 (2)0.4412 (2)0.1537 (2)0.0777 (18)
C8A0.8490 (6)0.5021 (5)0.1936 (5)0.079 (5)*0.559 (15)
H8A0.85130.54500.17170.118*0.559 (15)
H8B0.87850.49960.23250.118*0.559 (15)
H8C0.81620.50160.20270.118*0.559 (15)
C9A0.7958 (4)0.4385 (6)0.0977 (5)0.074 (4)*0.559 (15)
H9A0.79130.48100.07310.111*0.559 (15)
H9B0.76720.43430.11480.111*0.559 (15)
H9C0.79540.39850.07130.111*0.559 (15)
C10A0.8902 (5)0.4452 (7)0.1230 (7)0.099 (5)*0.559 (15)
H10A0.88650.40540.09530.148*0.559 (15)
H10B0.92500.44480.15440.148*0.559 (15)
H10C0.88540.48810.09890.148*0.559 (15)
C8C0.8324 (6)0.5005 (5)0.1857 (6)0.053 (4)*0.441 (15)
H8D0.83480.54420.16510.080*0.441 (15)
H8E0.85450.50270.22930.080*0.441 (15)
H8F0.79610.49250.18310.080*0.441 (15)
C9C0.8264 (7)0.4360 (8)0.0866 (4)0.102 (6)*0.441 (15)
H9D0.82700.48150.06770.153*0.441 (15)
H9E0.79020.42060.07670.153*0.441 (15)
H9F0.84560.40260.07030.153*0.441 (15)
C10C0.9106 (4)0.4554 (8)0.1645 (8)0.089 (5)*0.441 (15)
H10D0.92370.42070.14220.134*0.441 (15)
H10E0.93030.45270.20900.134*0.441 (15)
H10F0.91460.50170.14910.134*0.441 (15)
C110.75036 (19)0.2439 (2)0.1714 (2)0.0472 (11)
C120.69318 (19)0.2456 (3)0.1309 (2)0.0600 (13)
C130.6670 (2)0.1829 (4)0.1471 (3)0.094 (2)
H13A0.63040.18140.12030.141*
H13B0.66880.18590.19060.141*
H13C0.68480.14080.14090.141*
C140.6687 (2)0.3131 (4)0.1438 (3)0.096 (2)
H14A0.63160.31410.11890.144*
H14B0.68640.35270.13290.144*
H14C0.67240.31540.18790.144*
C150.6882 (2)0.2426 (4)0.0626 (2)0.0845 (19)
H15A0.65120.24100.03720.127*
H15B0.70590.20110.05480.127*
H15C0.70440.28380.05170.127*
C160.8964 (2)0.2420 (3)0.0750 (2)0.0525 (12)
H160.92050.27440.10010.063*
C170.8945 (2)0.2318 (3)0.0145 (2)0.0630 (14)
H170.91680.25740.00190.076*
C180.8601 (2)0.1845 (3)0.0216 (2)0.0660 (15)
H180.85890.17610.06300.079*
C190.8273 (2)0.1493 (3)0.0026 (2)0.0610 (14)
H190.80260.11720.02210.073*
C200.8309 (2)0.1616 (3)0.0630 (2)0.0538 (12)
H200.80850.13700.07990.065*
C210.99165 (18)0.2084 (3)0.2574 (2)0.0527 (12)
C221.0419 (2)0.2027 (3)0.2441 (2)0.0775 (17)
C23A1.0465 (4)0.2567 (5)0.1991 (4)0.073 (3)*0.603 (11)
H23A1.04370.30280.21570.109*0.603 (11)
H23B1.01850.25050.15940.109*0.603 (11)
H23C1.08040.25220.19290.109*0.603 (11)
C24A1.0894 (3)0.1935 (6)0.2981 (4)0.086 (4)*0.603 (11)
H24A1.11900.18390.28390.129*0.603 (11)
H24B1.08460.15470.32330.129*0.603 (11)
H24C1.09630.23590.32320.129*0.603 (11)
C25A1.0361 (4)0.1300 (4)0.2081 (5)0.094 (4)*0.603 (11)
H25A1.06850.11950.20000.141*0.603 (11)
H25B1.00720.13290.16870.141*0.603 (11)
H25C1.02890.09320.23370.141*0.603 (11)
C23C1.0392 (7)0.2266 (10)0.1811 (5)0.100 (6)*0.397 (11)
H23D1.02350.27280.17350.150*0.397 (11)
H23E1.01780.19430.14990.150*0.397 (11)
H23F1.07440.22840.17850.150*0.397 (11)
C24C1.0772 (7)0.2602 (9)0.2897 (8)0.132 (9)*0.397 (11)
H24D1.06470.26730.32480.197*0.397 (11)
H24E1.07500.30380.26710.197*0.397 (11)
H24F1.11360.24450.30510.197*0.397 (11)
C25C1.0724 (7)0.1392 (7)0.2694 (9)0.124 (8)*0.397 (11)
H25D1.10730.14320.26590.186*0.397 (11)
H25E1.05450.09880.24590.186*0.397 (11)
H25F1.07550.13380.31320.186*0.397 (11)
C260.88364 (19)0.0761 (2)0.2333 (2)0.0488 (11)
C270.8702 (2)0.0014 (3)0.2147 (2)0.0680 (15)
C28A0.9032 (6)0.0478 (7)0.2591 (7)0.124 (5)*0.677 (11)
H28A0.93910.04420.25890.186*0.677 (11)
H28B0.89030.09490.24740.186*0.677 (11)
H28C0.90230.03740.30070.186*0.677 (11)
C29A0.8095 (4)0.0049 (6)0.2066 (6)0.089 (3)*0.677 (11)
H29A0.79760.05230.19410.133*0.677 (11)
H29B0.78950.02760.17470.133*0.677 (11)
H29C0.80440.00590.24610.133*0.677 (11)
C30A0.8715 (5)0.0115 (5)0.1486 (5)0.080 (3)*0.677 (11)
H30A0.90580.00130.14670.120*0.677 (11)
H30B0.84460.01660.11890.120*0.677 (11)
H30C0.86490.06060.13820.120*0.677 (11)
C28C0.8855 (7)0.0441 (7)0.2733 (5)0.057 (5)*0.323 (11)
H28D0.87740.09260.26130.086*0.323 (11)
H28E0.86590.02940.30020.086*0.323 (11)
H28F0.92300.03940.29550.086*0.323 (11)
C29C0.8128 (4)0.0091 (11)0.1813 (10)0.097 (8)*0.323 (11)
H29D0.80600.05840.17180.145*0.323 (11)
H29E0.80220.01750.14260.145*0.323 (11)
H29F0.79300.00660.20760.145*0.323 (11)
C30C0.9016 (8)0.0193 (9)0.1740 (9)0.088 (7)*0.323 (11)
H30D0.93890.01760.19820.133*0.323 (11)
H30E0.89420.01270.13890.133*0.323 (11)
H30F0.89210.06650.15860.133*0.323 (11)
C311.0272 (3)0.1490 (3)0.4527 (3)0.0797 (17)
C321.0567 (2)0.1329 (3)0.5203 (3)0.091 (2)
C33A1.0174 (4)0.1018 (8)0.5482 (5)0.099 (4)*0.73 (2)
H33A0.99040.13610.54650.148*0.73 (2)
H33B1.03560.08880.59150.148*0.73 (2)
H33C1.00130.06060.52450.148*0.73 (2)
C34A1.0965 (5)0.0781 (6)0.5211 (5)0.095 (4)*0.73 (2)
H34A1.12260.09750.50460.143*0.73 (2)
H34B1.07900.03880.49540.143*0.73 (2)
H34C1.11370.06240.56380.143*0.73 (2)
C35A1.0848 (4)0.1981 (4)0.5517 (4)0.084 (4)*0.73 (2)
H35A1.10420.18800.59530.126*0.73 (2)
H35B1.05920.23470.54920.126*0.73 (2)
H35C1.10900.21340.53070.126*0.73 (2)
C33C1.0190 (7)0.1349 (17)0.5567 (7)0.071 (8)*0.27 (2)
H33D1.03870.13400.60120.107*0.27 (2)
H33E0.99590.09450.54580.107*0.27 (2)
H33F0.99810.17730.54650.107*0.27 (2)
C34C1.0757 (17)0.0585 (11)0.5227 (13)0.157 (18)*0.27 (2)
H34D1.07880.04600.48250.235*0.27 (2)
H34E1.05080.02750.53210.235*0.27 (2)
H34F1.10990.05420.55510.235*0.27 (2)
C35C1.1010 (13)0.183 (2)0.5450 (14)0.21 (11)*0.27 (2)
H35D1.08980.22180.56560.780*0.27 (2)
H35E1.11130.20130.51070.780*0.27 (2)
H35F1.13070.15980.57490.780*0.27 (2)
C360.8247 (2)0.1671 (3)0.3751 (2)0.0497 (11)
C370.7839 (2)0.1253 (3)0.3919 (2)0.0578 (13)
C380.8056 (3)0.0560 (3)0.4207 (3)0.0794 (17)
H38A0.77930.03180.43390.119*
H38B0.83700.06370.45670.119*
H38C0.81450.02770.39000.119*
C390.7377 (2)0.1139 (3)0.3322 (3)0.0742 (16)
H39A0.71030.08800.34170.111*
H39B0.74940.08770.30250.111*
H39C0.72390.15880.31420.111*
C400.7652 (2)0.1675 (3)0.4382 (3)0.0715 (15)
H40A0.73700.14240.44690.107*
H40B0.75240.21270.42010.107*
H40C0.79440.17400.47690.107*
C410.92971 (19)0.3341 (3)0.3795 (2)0.0519 (12)
C420.9677 (2)0.3938 (3)0.4008 (3)0.085 (2)
C43A0.9463 (5)0.4630 (4)0.3799 (6)0.102 (4)*0.603 (12)
H43A0.91610.47160.39330.153*0.603 (12)
H43B0.93540.46540.33450.153*0.603 (12)
H43C0.97310.49810.39790.153*0.603 (12)
C44A0.9881 (5)0.3901 (7)0.4735 (4)0.121 (5)*0.603 (12)
H44A0.95990.40300.48920.181*0.603 (12)
H44B1.01740.42220.48980.181*0.603 (12)
H44C0.99970.34290.48670.181*0.603 (12)
C45A1.0174 (4)0.3749 (7)0.3874 (7)0.130 (6)*0.603 (12)
H45A1.04490.40820.40790.196*0.603 (12)
H45B1.01070.37600.34250.196*0.603 (12)
H45C1.02860.32830.40320.196*0.603 (12)
C43C0.9406 (7)0.4542 (8)0.4203 (10)0.122 (8)*0.397 (12)
H43D0.92680.43880.45270.184*0.397 (12)
H43E0.91190.47080.38440.184*0.397 (12)
H43F0.96570.49170.43650.184*0.397 (12)
C44C1.0183 (5)0.3756 (10)0.4470 (8)0.118 (8)*0.397 (12)
H44D1.04020.41700.45810.177*0.397 (12)
H44E1.03560.34060.42970.177*0.397 (12)
H44F1.01260.35700.48420.177*0.397 (12)
C45C0.9763 (8)0.4163 (11)0.3396 (7)0.150 (10)*0.397 (12)
H45D0.99960.45650.34770.225*0.397 (12)
H45E0.94270.42870.30870.225*0.397 (12)
H45F0.99200.37810.32380.225*0.397 (12)
Mn1B0.68938 (3)0.67126 (3)0.38118 (3)0.04092 (16)
Mn2B0.56915 (2)0.62799 (3)0.35102 (3)0.03668 (15)
Mn3B0.60391 (3)0.79773 (3)0.37093 (3)0.04097 (16)
O160.62120 (11)0.69161 (13)0.36784 (12)0.0388 (7)
O170.68762 (12)0.57536 (15)0.43229 (13)0.0465 (7)
O180.60346 (12)0.57040 (14)0.42419 (12)0.0432 (7)
O190.67653 (12)0.62185 (15)0.30219 (13)0.0466 (7)
O200.60129 (12)0.56872 (14)0.29198 (13)0.0442 (7)
O210.52246 (11)0.67537 (15)0.27773 (12)0.0445 (7)
O220.53087 (12)0.78861 (15)0.29810 (14)0.0503 (8)
O230.52823 (11)0.67380 (15)0.40869 (13)0.0437 (7)
O240.56528 (13)0.77571 (15)0.44069 (14)0.0510 (8)
O250.58802 (13)0.90779 (15)0.39181 (13)0.0516 (8)
O260.58384 (15)0.89755 (16)0.48677 (15)0.0609 (9)
H260.57840.85600.47570.091*
O270.67357 (13)0.81422 (15)0.45115 (14)0.0513 (8)
O280.71627 (12)0.71377 (16)0.46370 (13)0.0495 (8)
O290.64217 (13)0.83526 (16)0.30949 (14)0.0521 (8)
O300.70826 (13)0.76034 (16)0.33878 (15)0.0532 (8)
N30.76755 (15)0.64579 (19)0.39623 (19)0.0525 (10)
N40.51211 (14)0.55075 (17)0.32912 (15)0.0427 (9)
C460.7988 (2)0.6216 (3)0.4510 (3)0.0637 (14)
H460.78480.61520.48360.076*
C470.8503 (2)0.6057 (4)0.4618 (3)0.090 (2)
H470.87160.58900.50120.108*
C480.8708 (3)0.6144 (4)0.4139 (4)0.101 (2)
H480.90620.60360.41980.121*
C490.8389 (3)0.6389 (3)0.3585 (4)0.0872 (19)
H490.85190.64530.32500.105*
C500.7876 (2)0.6544 (3)0.3510 (3)0.0657 (14)
H500.76580.67180.31210.079*
C510.65147 (19)0.5547 (2)0.45005 (18)0.0421 (10)
C520.66294 (17)0.5064 (2)0.5056 (2)0.0583 (13)
C53A0.6402 (5)0.5332 (7)0.5513 (5)0.085 (4)*0.509 (13)
H53A0.60230.53820.53170.127*0.509 (13)
H53B0.65550.57840.56640.127*0.509 (13)
H53C0.64750.50090.58620.127*0.509 (13)
C54A0.6329 (4)0.4375 (4)0.4781 (5)0.066 (4)*0.509 (13)
H54A0.63850.40320.51140.099*0.509 (13)
H54B0.64600.41920.44610.099*0.509 (13)
H54C0.59550.44730.45990.099*0.509 (13)
C55A0.7203 (3)0.4892 (7)0.5317 (5)0.065 (3)*0.509 (13)
H55A0.74020.53150.54750.098*0.509 (13)
H55B0.73180.46920.49900.098*0.509 (13)
H55C0.72620.45580.56560.098*0.509 (13)
C53C0.6731 (5)0.5583 (5)0.5615 (4)0.076 (4)*0.491 (13)
H53D0.64210.58740.55520.114*0.491 (13)
H53E0.70310.58770.56400.114*0.491 (13)
H53F0.68020.53220.60020.114*0.491 (13)
C54C0.6181 (4)0.4632 (7)0.5069 (7)0.094 (5)*0.491 (13)
H54D0.62950.43100.54200.142*0.491 (13)
H54E0.60480.43690.46810.142*0.491 (13)
H54F0.59040.49310.51140.142*0.491 (13)
C55C0.7122 (4)0.4651 (6)0.5162 (5)0.058 (3)*0.491 (13)
H55D0.74090.49650.51740.086*0.491 (13)
H55E0.70700.43170.48250.086*0.491 (13)
H55F0.72070.44040.55580.086*0.491 (13)
C560.63724 (19)0.5851 (2)0.27216 (19)0.0427 (11)
C570.6336 (2)0.5622 (2)0.2068 (2)0.0522 (12)
C580.6867 (2)0.5642 (4)0.1979 (3)0.0837 (19)
H58A0.70090.61120.20570.126*
H58B0.68290.55060.15530.126*
H58C0.71040.53200.22700.126*
C590.5964 (2)0.6136 (3)0.1631 (2)0.0734 (16)
H59A0.59260.60180.12000.110*
H59B0.61060.66050.17230.110*
H59C0.56230.61140.16890.110*
C600.6108 (2)0.4889 (3)0.1945 (2)0.0713 (16)
H60A0.60760.47490.15220.107*
H60B0.57630.48830.19940.107*
H60C0.63400.45660.22420.107*
C610.49427 (19)0.5246 (2)0.2712 (2)0.0499 (11)
H610.50540.54510.23990.060*
C620.4604 (2)0.4690 (2)0.2555 (2)0.0592 (13)
H620.44900.45130.21440.071*
C630.4436 (2)0.4399 (3)0.3000 (3)0.0636 (14)
H630.42050.40160.29030.076*
C640.4606 (2)0.4668 (3)0.3589 (2)0.0612 (14)
H640.44890.44760.39030.073*
C650.49491 (19)0.5220 (2)0.3722 (2)0.0536 (12)
H650.50670.54010.41310.064*
C660.50690 (17)0.7380 (2)0.26840 (19)0.0435 (10)
C670.45471 (19)0.7499 (2)0.2182 (2)0.0597 (13)
C68A0.4480 (5)0.6963 (5)0.1655 (4)0.096 (4)*0.595 (10)
H68A0.41700.70800.13020.144*0.595 (10)
H68B0.44380.64990.18070.144*0.595 (10)
H68C0.47890.69700.15240.144*0.595 (10)
C69A0.4127 (4)0.7418 (7)0.2461 (6)0.112 (5)*0.595 (10)
H69A0.37870.74150.21320.167*0.595 (10)
H69B0.41420.78050.27440.167*0.595 (10)
H69C0.41760.69810.26920.167*0.595 (10)
C70A0.4529 (4)0.8195 (4)0.1866 (4)0.067 (3)*0.595 (10)
H70A0.48280.82350.17180.100*0.595 (10)
H70B0.45430.85670.21630.100*0.595 (10)
H70C0.42040.82320.15140.100*0.595 (10)
C68C0.4642 (7)0.7556 (10)0.1581 (5)0.116 (7)*0.405 (10)
H68D0.49310.78770.16240.173*0.405 (10)
H68E0.43270.77280.12630.173*0.405 (10)
H68F0.47320.70990.14580.173*0.405 (10)
C69C0.4156 (5)0.6958 (7)0.2215 (7)0.079 (5)*0.405 (10)
H69D0.42530.65090.20860.119*0.405 (10)
H69E0.38080.70890.19390.119*0.405 (10)
H69F0.41540.69250.26420.119*0.405 (10)
C70C0.4340 (7)0.8191 (7)0.2353 (9)0.137 (9)*0.405 (10)
H70D0.46240.85310.24740.205*0.405 (10)
H70E0.42090.81140.26990.205*0.405 (10)
H70F0.40570.83640.19900.205*0.405 (10)
C710.53819 (17)0.7238 (2)0.44541 (19)0.0400 (10)
C720.51769 (18)0.7226 (2)0.49973 (19)0.0451 (11)
C730.4863 (2)0.6575 (3)0.4989 (2)0.0640 (14)
H73A0.47410.65750.53470.096*
H73B0.50830.61680.50080.096*
H73C0.45620.65610.46060.096*
C740.4831 (2)0.7862 (3)0.4956 (3)0.0687 (15)
H74A0.50380.82830.49820.103*
H74B0.46900.78540.53000.103*
H74C0.45420.78560.45610.103*
C750.5641 (2)0.7256 (3)0.5602 (2)0.0658 (14)
H75A0.58380.76840.56130.099*
H75B0.58680.68560.56250.099*
H75C0.55130.72470.59560.099*
C760.59057 (19)0.9343 (2)0.4413 (2)0.0525 (12)
C770.5996 (2)1.0107 (2)0.4544 (2)0.0635 (15)
C78A0.5444 (3)1.0430 (4)0.4226 (4)0.067 (3)*0.677 (11)
H78A0.51951.02240.44040.100*0.677 (11)
H78B0.53291.03360.37790.100*0.677 (11)
H78C0.54601.09310.42960.100*0.677 (11)
C79A0.6138 (4)1.0278 (5)0.5210 (4)0.076 (3)*0.677 (11)
H79A0.62161.07730.52700.114*0.677 (11)
H79B0.64461.00100.54460.114*0.677 (11)
H79C0.58461.01630.53550.114*0.677 (11)
C80A0.6358 (3)1.0365 (4)0.4223 (4)0.065 (2)*0.677 (11)
H80A0.62071.02730.37770.097*0.677 (11)
H80B0.66941.01280.43900.097*0.677 (11)
H80C0.64101.08650.42920.097*0.677 (11)
C78C0.5553 (8)1.0427 (10)0.4699 (14)0.176 (15)*0.323 (11)
H78D0.56331.09130.48130.264*0.323 (11)
H78E0.55011.01780.50490.264*0.323 (11)
H78F0.52341.03990.43380.264*0.323 (11)
C79C0.6484 (7)1.0168 (10)0.5138 (7)0.096 (7)*0.323 (11)
H79D0.65221.06490.52850.144*0.323 (11)
H79E0.67961.00300.50420.144*0.323 (11)
H79F0.64410.98650.54620.144*0.323 (11)
C80C0.6120 (9)1.0470 (9)0.4029 (7)0.092 (7)*0.323 (11)
H80D0.58171.04480.36490.138*0.323 (11)
H80E0.64191.02450.39580.138*0.323 (11)
H80F0.62061.09550.41430.138*0.323 (11)
C810.70860 (18)0.7746 (2)0.4815 (2)0.0483 (11)
C820.74610 (19)0.7975 (3)0.5435 (2)0.0650 (14)
C83A0.7488 (6)0.7459 (6)0.5931 (5)0.112 (5)*0.526 (12)
H83A0.76620.70380.58600.167*0.526 (12)
H83B0.71340.73450.59220.167*0.526 (12)
H83C0.76860.76550.63370.167*0.526 (12)
C84A0.7988 (3)0.8095 (7)0.5352 (6)0.085 (4)*0.526 (12)
H84A0.82340.82800.57380.127*0.526 (12)
H84B0.79480.84270.50150.127*0.526 (12)
H84C0.81210.76560.52510.127*0.526 (12)
C85A0.7283 (5)0.8683 (5)0.5603 (6)0.100 (5)*0.526 (12)
H85A0.75130.88240.60150.149*0.526 (12)
H85B0.69240.86480.56040.149*0.526 (12)
H85C0.73010.90280.52950.149*0.526 (12)
C83C0.7805 (5)0.7368 (6)0.5784 (6)0.097 (5)*0.474 (12)
H83D0.80350.72190.55560.146*0.474 (12)
H83E0.75820.69810.58150.146*0.474 (12)
H83F0.80160.75200.62010.146*0.474 (12)
C84C0.7805 (6)0.8536 (8)0.5325 (7)0.124 (7)*0.474 (12)
H84D0.79200.84050.49770.185*0.474 (12)
H84E0.81100.85970.56990.185*0.474 (12)
H84F0.76090.89710.52280.185*0.474 (12)
C85C0.7156 (5)0.8194 (8)0.5847 (6)0.106 (6)*0.474 (12)
H85D0.73980.83250.62560.159*0.474 (12)
H85E0.69370.78090.58930.159*0.474 (12)
H85F0.69350.85910.56610.159*0.474 (12)
C860.68681 (19)0.8154 (2)0.31200 (19)0.0472 (11)
C870.71799 (19)0.8586 (2)0.2812 (2)0.0622 (14)
C88A0.6977 (5)0.8357 (6)0.2126 (4)0.089 (4)*0.586 (14)
H88A0.71290.86550.18820.134*0.586 (14)
H88B0.65960.83960.19660.134*0.586 (14)
H88C0.70790.78760.20930.134*0.586 (14)
C89A0.7748 (3)0.8427 (8)0.3070 (7)0.111 (5)*0.586 (14)
H89A0.78150.79750.29180.166*0.586 (14)
H89B0.78580.84190.35240.166*0.586 (14)
H89C0.79450.87840.29370.166*0.586 (14)
C90A0.7050 (4)0.9347 (4)0.2841 (4)0.076 (3)*0.586 (14)
H90A0.72110.95170.32670.114*0.586 (14)
H90B0.66710.94050.27150.114*0.586 (14)
H90C0.71850.96120.25610.114*0.586 (14)
C88C0.7318 (8)0.8176 (4)0.2333 (5)0.116 (7)*0.414 (14)
H88D0.74060.84920.20470.174*0.414 (14)
H88E0.70200.78880.21010.174*0.414 (14)
H88F0.76190.78790.25370.174*0.414 (14)
C89C0.7707 (4)0.8731 (8)0.3326 (6)0.074 (5)*0.414 (14)
H89D0.78980.82960.34520.112*0.414 (14)
H89E0.76420.89410.36840.112*0.414 (14)
H89F0.79140.90490.31670.112*0.414 (14)
C90C0.6928 (6)0.9260 (6)0.2546 (8)0.085 (5)*0.414 (14)
H90D0.68050.94960.28510.128*0.414 (14)
H90E0.66310.91690.21690.128*0.414 (14)
H90F0.71830.95530.24440.128*0.414 (14)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Mn1A0.0437 (4)0.0415 (3)0.0327 (3)0.0003 (3)0.0133 (3)0.0034 (3)
Mn2A0.0494 (4)0.0452 (4)0.0317 (3)0.0020 (3)0.0163 (3)0.0004 (3)
Mn3A0.0498 (4)0.0578 (4)0.0356 (4)0.0080 (3)0.0145 (3)0.0020 (3)
O10.0468 (18)0.0433 (16)0.0340 (15)0.0017 (13)0.0160 (13)0.0012 (12)
O20.071 (2)0.0449 (17)0.0441 (18)0.0051 (16)0.0211 (17)0.0001 (14)
O30.063 (2)0.0521 (19)0.0427 (17)0.0023 (16)0.0237 (15)0.0010 (14)
O40.057 (2)0.0578 (19)0.0378 (17)0.0017 (16)0.0157 (15)0.0055 (14)
O50.0505 (19)0.0564 (19)0.0426 (18)0.0019 (15)0.0169 (14)0.0115 (14)
O60.054 (2)0.074 (2)0.0410 (18)0.0046 (17)0.0187 (16)0.0013 (15)
O70.049 (2)0.094 (3)0.0416 (19)0.0028 (18)0.0146 (15)0.0020 (17)
O80.061 (2)0.0528 (18)0.0399 (17)0.0035 (16)0.0203 (15)0.0018 (14)
O90.069 (2)0.056 (2)0.049 (2)0.0113 (17)0.0142 (17)0.0014 (16)
O100.060 (3)0.087 (3)0.061 (2)0.009 (2)0.0108 (19)0.002 (2)
O110.070 (3)0.185 (5)0.080 (3)0.005 (3)0.014 (2)0.027 (3)
O120.064 (2)0.061 (2)0.060 (2)0.0128 (18)0.0292 (17)0.0146 (16)
O130.058 (2)0.0451 (18)0.0477 (18)0.0009 (15)0.0264 (15)0.0017 (14)
O140.051 (2)0.064 (2)0.0421 (18)0.0025 (16)0.0111 (15)0.0029 (15)
O150.0478 (19)0.0561 (19)0.0388 (16)0.0036 (14)0.0164 (14)0.0030 (13)
N10.049 (2)0.047 (2)0.038 (2)0.0018 (17)0.0102 (17)0.0051 (16)
N20.054 (2)0.055 (2)0.037 (2)0.0007 (19)0.0202 (18)0.0011 (17)
C10.057 (3)0.059 (3)0.063 (3)0.003 (3)0.028 (3)0.012 (2)
C20.070 (4)0.082 (4)0.077 (4)0.015 (3)0.041 (3)0.009 (3)
C30.085 (4)0.074 (4)0.060 (3)0.030 (3)0.031 (3)0.002 (3)
C40.098 (5)0.050 (3)0.059 (3)0.019 (3)0.020 (3)0.007 (2)
C50.070 (3)0.044 (3)0.046 (3)0.002 (2)0.012 (2)0.002 (2)
C60.065 (3)0.050 (3)0.039 (3)0.008 (2)0.011 (2)0.004 (2)
C70.134 (6)0.047 (3)0.060 (3)0.000 (3)0.042 (4)0.004 (2)
C110.054 (3)0.042 (2)0.046 (3)0.002 (2)0.016 (2)0.010 (2)
C120.044 (3)0.077 (3)0.053 (3)0.003 (2)0.008 (2)0.019 (3)
C130.064 (4)0.130 (6)0.082 (4)0.029 (4)0.017 (3)0.020 (4)
C140.066 (4)0.107 (5)0.091 (5)0.033 (4)0.005 (3)0.027 (4)
C150.067 (4)0.119 (5)0.051 (3)0.009 (4)0.003 (3)0.016 (3)
C160.059 (3)0.061 (3)0.042 (3)0.000 (2)0.022 (2)0.002 (2)
C170.071 (4)0.081 (4)0.044 (3)0.004 (3)0.028 (3)0.007 (3)
C180.073 (4)0.089 (4)0.037 (3)0.007 (3)0.019 (3)0.000 (3)
C190.065 (4)0.079 (4)0.036 (3)0.004 (3)0.013 (2)0.008 (2)
C200.058 (3)0.059 (3)0.047 (3)0.002 (2)0.021 (2)0.008 (2)
C210.048 (3)0.065 (3)0.050 (3)0.006 (2)0.023 (2)0.004 (2)
C220.056 (3)0.114 (5)0.072 (4)0.022 (3)0.035 (3)0.029 (3)
C260.054 (3)0.052 (3)0.050 (3)0.005 (2)0.030 (2)0.000 (2)
C270.097 (4)0.048 (3)0.061 (3)0.008 (3)0.030 (3)0.005 (2)
C310.076 (5)0.098 (5)0.066 (4)0.013 (4)0.025 (4)0.011 (3)
C320.079 (4)0.109 (5)0.073 (4)0.021 (4)0.009 (3)0.007 (4)
C360.060 (3)0.054 (3)0.039 (2)0.002 (2)0.021 (2)0.001 (2)
C370.066 (3)0.055 (3)0.061 (3)0.004 (3)0.032 (3)0.003 (2)
C380.101 (5)0.060 (3)0.089 (4)0.001 (3)0.047 (4)0.017 (3)
C390.074 (4)0.067 (4)0.082 (4)0.023 (3)0.026 (3)0.006 (3)
C400.084 (4)0.072 (4)0.077 (4)0.009 (3)0.052 (3)0.002 (3)
C410.050 (3)0.064 (3)0.044 (3)0.007 (2)0.018 (2)0.007 (2)
C420.056 (4)0.072 (4)0.103 (5)0.012 (3)0.005 (3)0.008 (3)
Mn1B0.0428 (4)0.0396 (3)0.0412 (4)0.0007 (3)0.0151 (3)0.0010 (3)
Mn2B0.0434 (4)0.0350 (3)0.0310 (3)0.0008 (3)0.0115 (3)0.0001 (3)
Mn3B0.0513 (4)0.0346 (3)0.0378 (3)0.0005 (3)0.0159 (3)0.0011 (3)
O160.0424 (17)0.0374 (15)0.0376 (15)0.0019 (12)0.0146 (13)0.0011 (12)
O170.051 (2)0.0442 (17)0.0446 (17)0.0074 (14)0.0164 (15)0.0051 (13)
O180.0446 (19)0.0455 (17)0.0384 (16)0.0010 (14)0.0123 (14)0.0039 (13)
O190.0541 (19)0.0483 (17)0.0434 (17)0.0023 (15)0.0241 (15)0.0018 (14)
O200.0532 (19)0.0429 (17)0.0422 (17)0.0057 (14)0.0236 (15)0.0052 (13)
O210.0504 (18)0.0433 (17)0.0371 (16)0.0013 (14)0.0108 (13)0.0008 (13)
O220.055 (2)0.0407 (17)0.0512 (18)0.0067 (15)0.0130 (15)0.0002 (14)
O230.0481 (18)0.0447 (17)0.0397 (16)0.0039 (14)0.0166 (13)0.0054 (14)
O240.071 (2)0.0412 (17)0.0489 (18)0.0068 (15)0.0301 (16)0.0082 (14)
O250.075 (2)0.0425 (17)0.0366 (17)0.0059 (15)0.0168 (15)0.0018 (14)
O260.097 (3)0.0452 (18)0.0489 (19)0.0059 (18)0.0350 (19)0.0065 (15)
O270.058 (2)0.0443 (18)0.0488 (18)0.0027 (15)0.0133 (16)0.0084 (14)
O280.0480 (19)0.0516 (19)0.0448 (17)0.0016 (15)0.0099 (14)0.0022 (14)
O290.057 (2)0.0516 (19)0.0506 (19)0.0017 (16)0.0219 (16)0.0081 (15)
O300.059 (2)0.0455 (18)0.060 (2)0.0035 (15)0.0269 (16)0.0036 (15)
N30.046 (2)0.051 (2)0.064 (3)0.0022 (18)0.023 (2)0.0042 (19)
N40.050 (2)0.0418 (19)0.0341 (19)0.0006 (17)0.0115 (16)0.0001 (15)
C460.051 (3)0.071 (3)0.064 (3)0.002 (3)0.012 (3)0.007 (3)
C470.047 (4)0.110 (5)0.098 (5)0.017 (3)0.003 (3)0.015 (4)
C480.047 (4)0.122 (6)0.136 (7)0.001 (4)0.035 (4)0.021 (5)
C490.063 (4)0.087 (4)0.127 (6)0.008 (3)0.053 (4)0.006 (4)
C500.058 (4)0.062 (3)0.087 (4)0.005 (3)0.036 (3)0.000 (3)
C510.054 (3)0.038 (2)0.037 (2)0.003 (2)0.018 (2)0.0010 (18)
C520.057 (3)0.065 (3)0.054 (3)0.015 (2)0.021 (2)0.022 (2)
C560.058 (3)0.033 (2)0.039 (2)0.009 (2)0.017 (2)0.0024 (18)
C570.067 (3)0.058 (3)0.036 (2)0.002 (2)0.022 (2)0.002 (2)
C580.080 (4)0.134 (6)0.050 (3)0.003 (4)0.038 (3)0.011 (3)
C590.102 (5)0.068 (3)0.043 (3)0.010 (3)0.015 (3)0.007 (2)
C600.106 (5)0.061 (3)0.050 (3)0.001 (3)0.031 (3)0.012 (2)
C610.060 (3)0.049 (3)0.038 (2)0.003 (2)0.014 (2)0.004 (2)
C620.067 (3)0.052 (3)0.051 (3)0.010 (3)0.010 (3)0.011 (2)
C630.066 (4)0.050 (3)0.070 (4)0.017 (3)0.016 (3)0.005 (3)
C640.064 (3)0.059 (3)0.065 (3)0.019 (3)0.027 (3)0.000 (3)
C650.063 (3)0.058 (3)0.041 (3)0.008 (2)0.019 (2)0.001 (2)
C660.050 (3)0.042 (3)0.042 (2)0.001 (2)0.020 (2)0.001 (2)
C670.050 (3)0.054 (3)0.066 (3)0.003 (2)0.007 (2)0.005 (2)
C710.046 (3)0.035 (2)0.038 (2)0.0022 (19)0.0131 (19)0.0003 (18)
C720.056 (3)0.044 (2)0.040 (2)0.001 (2)0.022 (2)0.0024 (19)
C730.088 (4)0.066 (3)0.050 (3)0.020 (3)0.039 (3)0.008 (2)
C740.069 (4)0.067 (3)0.086 (4)0.009 (3)0.047 (3)0.001 (3)
C750.080 (4)0.072 (3)0.045 (3)0.009 (3)0.020 (3)0.004 (2)
C760.067 (3)0.046 (3)0.045 (3)0.003 (2)0.019 (2)0.001 (2)
C770.098 (4)0.047 (3)0.043 (3)0.004 (3)0.020 (3)0.006 (2)
C810.047 (3)0.054 (3)0.044 (3)0.007 (2)0.015 (2)0.006 (2)
C820.059 (3)0.078 (4)0.053 (3)0.000 (3)0.012 (2)0.014 (3)
C860.056 (3)0.044 (3)0.041 (2)0.010 (2)0.014 (2)0.000 (2)
C870.066 (4)0.062 (3)0.066 (3)0.000 (3)0.031 (3)0.019 (3)
Geometric parameters (Å, º) top
Mn1A—O11.810 (3)Mn1B—O161.818 (3)
Mn1A—O22.140 (3)Mn1B—O172.198 (3)
Mn1A—O52.004 (3)Mn1B—O191.967 (3)
Mn1A—O132.076 (3)Mn1B—O281.962 (3)
Mn1A—O152.008 (3)Mn1B—O302.119 (3)
Mn1A—N12.084 (4)Mn1B—N32.094 (4)
Mn1A—Mn2A3.1743 (9)Mn1B—Mn2B3.2171 (9)
Mn2A—O11.814 (3)Mn2B—O161.816 (3)
Mn2A—O31.978 (3)Mn2B—O181.966 (3)
Mn2A—O42.167 (3)Mn2B—O202.162 (3)
Mn2A—O62.145 (3)Mn2B—O211.960 (3)
Mn2A—O81.960 (3)Mn2B—O232.174 (3)
Mn2A—N22.081 (3)Mn2B—N42.089 (4)
Mn3A—O12.124 (3)Mn3B—O162.109 (3)
Mn3A—O72.207 (3)Mn3B—O222.133 (3)
Mn3A—O92.130 (3)Mn3B—O242.221 (3)
Mn3A—O102.224 (4)Mn3B—O252.251 (3)
Mn3A—O122.129 (4)Mn3B—O272.177 (3)
Mn3A—O142.169 (3)Mn3B—O292.131 (3)
O2—C61.251 (6)O17—C511.246 (5)
O3—C61.282 (6)O18—C511.277 (5)
O4—C111.247 (5)O19—C561.276 (5)
O5—C111.280 (5)O20—C561.246 (5)
O6—C211.247 (5)O21—C661.276 (5)
O7—C211.271 (5)O22—C661.244 (5)
O8—C261.286 (5)O23—C711.249 (5)
O9—C261.244 (5)O24—C711.269 (5)
O10—C311.198 (7)O25—C761.222 (5)
O11—C311.315 (7)O26—C761.320 (5)
O11—H110.8400O26—H260.8400
O12—C361.247 (6)O27—C811.239 (5)
O13—C361.272 (5)O28—C811.282 (5)
O14—C411.249 (6)O29—C861.255 (5)
O15—C411.282 (5)O30—C861.269 (5)
N1—C51.329 (6)N3—C501.329 (7)
N1—C11.333 (6)N3—C461.343 (6)
N2—C161.339 (6)N4—C651.341 (6)
N2—C201.347 (6)N4—C611.348 (5)
C1—C21.378 (7)C46—C471.371 (8)
C1—H10.9500C46—H460.9500
C2—C31.358 (8)C47—C481.393 (10)
C2—H20.9500C47—H470.9500
C3—C41.365 (8)C48—C491.360 (10)
C3—H30.9500C48—H480.9500
C4—C51.380 (7)C49—C501.380 (8)
C4—H40.9500C49—H490.9500
C5—H50.9500C50—H500.9500
C6—C71.518 (6)C51—C521.522 (6)
C7—C9C1.457 (8)C52—C53A1.473 (8)
C7—C10A1.465 (8)C52—C54C1.485 (8)
C7—C8A1.498 (8)C52—C55C1.506 (7)
C7—C8C1.526 (8)C52—C55A1.510 (7)
C7—C10C1.588 (8)C52—C53C1.575 (8)
C7—C9A1.610 (8)C52—C54A1.579 (7)
C8A—H8A0.9800C53A—H53A0.9800
C8A—H8B0.9800C53A—H53B0.9800
C8A—H8C0.9800C53A—H53C0.9800
C9A—H9A0.9800C54A—H54A0.9800
C9A—H9B0.9800C54A—H54B0.9800
C9A—H9C0.9800C54A—H54C0.9800
C10A—H10A0.9800C55A—H55A0.9800
C10A—H10B0.9800C55A—H55B0.9800
C10A—H10C0.9800C55A—H55C0.9800
C8C—H8D0.9800C53C—H53D0.9800
C8C—H8E0.9800C53C—H53E0.9800
C8C—H8F0.9800C53C—H53F0.9800
C9C—H9D0.9800C54C—H54D0.9800
C9C—H9E0.9800C54C—H54E0.9800
C9C—H9F0.9800C54C—H54F0.9800
C10C—H10D0.9800C55C—H55D0.9800
C10C—H10E0.9800C55C—H55E0.9800
C10C—H10F0.9800C55C—H55F0.9800
C11—C121.522 (7)C56—C571.529 (6)
C12—C131.511 (8)C57—C581.523 (7)
C12—C151.522 (7)C57—C591.527 (7)
C12—C141.536 (7)C57—C601.533 (7)
C13—H13A0.9800C58—H58A0.9800
C13—H13B0.9800C58—H58B0.9800
C13—H13C0.9800C58—H58C0.9800
C14—H14A0.9800C59—H59A0.9800
C14—H14B0.9800C59—H59B0.9800
C14—H14C0.9800C59—H59C0.9800
C15—H15A0.9800C60—H60A0.9800
C15—H15B0.9800C60—H60B0.9800
C15—H15C0.9800C60—H60C0.9800
C16—C171.380 (6)C61—C621.381 (6)
C16—H160.9500C61—H610.9500
C17—C181.371 (7)C62—C631.365 (7)
C17—H170.9500C62—H620.9500
C18—C191.374 (8)C63—C641.371 (7)
C18—H180.9500C63—H630.9500
C19—C201.372 (6)C64—C651.382 (7)
C19—H190.9500C64—H640.9500
C20—H200.9500C65—H650.9500
C21—C221.498 (7)C66—C671.517 (6)
C22—C24A1.471 (7)C67—C68C1.483 (8)
C22—C25C1.485 (8)C67—C69A1.489 (8)
C22—C23C1.490 (8)C67—C69C1.509 (8)
C22—C23A1.499 (7)C67—C70A1.518 (7)
C22—C24C1.606 (9)C67—C70C1.550 (9)
C22—C25A1.608 (8)C67—C68A1.551 (7)
C23A—H23A0.9800C68A—H68A0.9800
C23A—H23B0.9800C68A—H68B0.9800
C23A—H23C0.9800C68A—H68C0.9800
C24A—H24A0.9800C69A—H69A0.9800
C24A—H24B0.9800C69A—H69B0.9800
C24A—H24C0.9800C69A—H69C0.9800
C25A—H25A0.9800C70A—H70A0.9800
C25A—H25B0.9800C70A—H70B0.9800
C25A—H25C0.9800C70A—H70C0.9800
C23C—H23D0.9800C68C—H68D0.9800
C23C—H23E0.9800C68C—H68E0.9800
C23C—H23F0.9800C68C—H68F0.9800
C24C—H24D0.9800C69C—H69D0.9800
C24C—H24E0.9800C69C—H69E0.9800
C24C—H24F0.9800C69C—H69F0.9800
C25C—H25D0.9800C70C—H70D0.9800
C25C—H25E0.9800C70C—H70E0.9800
C25C—H25F0.9800C70C—H70F0.9800
C26—C271.513 (7)C71—C721.519 (6)
C27—C28A1.461 (13)C72—C731.516 (6)
C27—C29C1.504 (9)C72—C741.531 (6)
C27—C30C1.509 (9)C72—C751.532 (6)
C27—C28C1.539 (8)C73—H73A0.9800
C27—C30A1.543 (10)C73—H73B0.9800
C27—C29A1.601 (12)C73—H73C0.9800
C28A—H28A0.9800C74—H74A0.9800
C28A—H28B0.9800C74—H74B0.9800
C28A—H28C0.9800C74—H74C0.9800
C29A—H29A0.9800C75—H75A0.9800
C29A—H29B0.9800C75—H75B0.9800
C29A—H29C0.9800C75—H75C0.9800
C30A—H30A0.9800C76—C771.509 (6)
C30A—H30B0.9800C77—C79A1.478 (9)
C30A—H30C0.9800C77—C80A1.493 (7)
C28C—H28D0.9800C77—C78C1.499 (7)
C28C—H28E0.9800C77—C80C1.500 (9)
C28C—H28F0.9800C77—C79C1.556 (9)
C29C—H29D0.9800C77—C78A1.565 (7)
C29C—H29E0.9800C78A—H78A0.9800
C29C—H29F0.9800C78A—H78B0.9800
C30C—H30D0.9800C78A—H78C0.9800
C30C—H30E0.9800C79A—H79A0.9800
C30C—H30F0.9800C79A—H79B0.9800
C31—C321.516 (8)C79A—H79C0.9800
C32—C35C1.506 (9)C80A—H80A0.9800
C32—C34A1.510 (10)C80A—H80B0.9800
C32—C33C1.518 (7)C80A—H80C0.9800
C32—C35A1.522 (7)C78C—H78D0.9888
C32—C34C1.522 (9)C78C—H78E0.9887
C32—C33A1.536 (8)C78C—H78F0.9890
C33A—H33A0.9800C79C—H79D0.9800
C33A—H33B0.9800C79C—H79E0.9800
C33A—H33C0.9800C79C—H79F0.9800
C34A—H34A0.9800C80C—H80D0.9800
C34A—H34B0.9800C80C—H80E0.9800
C34A—H34C0.9800C80C—H80F0.9800
C35A—H35A0.9800C81—C821.512 (6)
C35A—H35B0.9800C82—C83A1.493 (8)
C35A—H35C0.9800C82—C84C1.505 (8)
C33C—H33D0.9800C82—C85C1.506 (8)
C33C—H33E0.9800C82—C84A1.523 (8)
C33C—H33F0.9800C82—C85A1.540 (8)
C34C—H34D0.9847C82—C83C1.544 (8)
C34C—H34E0.9846C83A—H83A0.9800
C34C—H34F0.9847C83A—H83B0.9800
C35C—H35D0.9900C83A—H83C0.9800
C35C—H35E0.9800C84A—H84A0.9800
C35C—H35F0.9800C84A—H84B0.9800
C36—C371.522 (7)C84A—H84C0.9800
C37—C381.521 (7)C85A—H85A0.9800
C37—C391.533 (7)C85A—H85B0.9800
C37—C401.547 (7)C85A—H85C0.9800
C38—H38A0.9800C83C—H83D0.9800
C38—H38B0.9800C83C—H83E0.9800
C38—H38C0.9800C83C—H83F0.9800
C39—H39A0.9800C84C—H84D0.9800
C39—H39B0.9800C84C—H84E0.9800
C39—H39C0.9800C84C—H84F0.9800
C40—H40A0.9800C85C—H85D0.9800
C40—H40B0.9800C85C—H85E0.9800
C40—H40C0.9800C85C—H85F0.9800
C41—C421.516 (7)C86—C871.517 (6)
C42—C44C1.471 (8)C87—C89A1.490 (8)
C42—C43A1.474 (8)C87—C88C1.496 (7)
C42—C45A1.525 (8)C87—C90C1.502 (8)
C42—C43C1.524 (9)C87—C90A1.519 (6)
C42—C45C1.555 (9)C87—C88A1.544 (7)
C42—C44A1.568 (8)C87—C89C1.546 (8)
C43A—H43A0.9800C88A—H88A0.9800
C43A—H43B0.9800C88A—H88B0.9800
C43A—H43C0.9800C88A—H88C0.9800
C44A—H44A0.9800C89A—H89A0.9800
C44A—H44B0.9800C89A—H89B0.9800
C44A—H44C0.9800C89A—H89C0.9800
C45A—H45A0.9800C90A—H90A0.9800
C45A—H45B0.9800C90A—H90B0.9800
C45A—H45C0.9800C90A—H90C0.9800
C43C—H43D0.9800C88C—H88D0.9800
C43C—H43E0.9800C88C—H88E0.9799
C43C—H43F0.9800C88C—H88F0.9800
C44C—H44D0.9800C89C—H89D0.9800
C44C—H44E0.9800C89C—H89E0.9800
C44C—H44F0.9800C89C—H89F0.9800
C45C—H45D0.9800C90C—H90D0.9800
C45C—H45E0.9800C90C—H90E0.9800
C45C—H45F0.9800C90C—H90F0.9800
O1—Mn1A—O597.22 (12)O16—Mn1B—O2896.01 (13)
O1—Mn1A—O1593.08 (13)O16—Mn1B—O1995.17 (12)
O5—Mn1A—O15167.07 (13)O28—Mn1B—O19168.71 (13)
O1—Mn1A—O1396.19 (12)O16—Mn1B—N3178.90 (14)
O5—Mn1A—O1387.52 (13)O28—Mn1B—N384.62 (14)
O15—Mn1A—O1399.13 (12)O19—Mn1B—N384.18 (14)
O1—Mn1A—N1177.67 (13)O16—Mn1B—O3097.78 (12)
O5—Mn1A—N184.92 (13)O28—Mn1B—O3091.71 (13)
O15—Mn1A—N184.93 (13)O19—Mn1B—O3088.33 (12)
O13—Mn1A—N182.96 (13)N3—Mn1B—O3083.09 (14)
O1—Mn1A—O296.20 (13)O16—Mn1B—O1794.07 (12)
O5—Mn1A—O287.01 (13)O28—Mn1B—O1784.78 (12)
O15—Mn1A—O284.13 (12)O19—Mn1B—O1792.87 (12)
O13—Mn1A—O2166.99 (13)N3—Mn1B—O1785.09 (14)
N1—Mn1A—O284.81 (14)O30—Mn1B—O17167.94 (13)
O1—Mn1A—Mn2A28.86 (8)O16—Mn1B—Mn2B27.68 (8)
O5—Mn1A—Mn2A79.25 (9)O28—Mn1B—Mn2B110.04 (10)
O15—Mn1A—Mn2A106.95 (9)O19—Mn1B—Mn2B79.56 (9)
O13—Mn1A—Mn2A117.51 (9)N3—Mn1B—Mn2B151.22 (11)
N1—Mn1A—Mn2A153.17 (10)O30—Mn1B—Mn2B119.70 (9)
O2—Mn1A—Mn2A72.94 (9)O17—Mn1B—Mn2B72.28 (8)
O1—Mn2A—O894.26 (12)O16—Mn2B—O2195.90 (12)
O1—Mn2A—O395.39 (12)O16—Mn2B—O1894.97 (12)
O8—Mn2A—O3170.27 (12)O21—Mn2B—O18168.63 (13)
O1—Mn2A—N2178.47 (15)O16—Mn2B—N4176.27 (14)
O8—Mn2A—N284.88 (14)O21—Mn2B—N484.85 (13)
O3—Mn2A—N285.44 (13)O18—Mn2B—N484.52 (12)
O1—Mn2A—O696.73 (12)O16—Mn2B—O2092.46 (12)
O8—Mn2A—O692.40 (13)O21—Mn2B—O2089.72 (12)
O3—Mn2A—O687.68 (13)O18—Mn2B—O2093.16 (12)
N2—Mn2A—O684.58 (13)N4—Mn2B—O2083.88 (13)
O1—Mn2A—O496.51 (12)O16—Mn2B—O2396.62 (12)
O8—Mn2A—O489.39 (13)O21—Mn2B—O2390.67 (12)
O3—Mn2A—O488.31 (13)O18—Mn2B—O2384.76 (12)
N2—Mn2A—O482.23 (13)N4—Mn2B—O2387.02 (13)
O6—Mn2A—O4166.47 (12)O20—Mn2B—O23170.82 (11)
O1—Mn2A—Mn1A28.79 (9)O16—Mn2B—Mn1B27.71 (9)
O8—Mn2A—Mn1A109.80 (9)O21—Mn2B—Mn1B112.65 (9)
O3—Mn2A—Mn1A78.52 (9)O18—Mn2B—Mn1B78.66 (9)
N2—Mn2A—Mn1A150.64 (11)N4—Mn2B—Mn1B148.95 (10)
O6—Mn2A—Mn1A118.76 (9)O20—Mn2B—Mn1B71.32 (8)
O4—Mn2A—Mn1A72.95 (8)O23—Mn2B—Mn1B116.83 (8)
O1—Mn3A—O1293.75 (12)O16—Mn3B—O2998.38 (12)
O1—Mn3A—O990.95 (11)O16—Mn3B—O2293.07 (11)
O12—Mn3A—O989.61 (14)O29—Mn3B—O2292.58 (12)
O1—Mn3A—O1489.54 (11)O16—Mn3B—O2791.68 (11)
O12—Mn3A—O1499.21 (13)O29—Mn3B—O2791.55 (12)
O9—Mn3A—O14171.12 (14)O22—Mn3B—O27173.19 (12)
O1—Mn3A—O795.15 (12)O16—Mn3B—O2490.08 (11)
O12—Mn3A—O7170.04 (13)O29—Mn3B—O24170.89 (12)
O9—Mn3A—O785.80 (14)O22—Mn3B—O2490.30 (12)
O14—Mn3A—O785.32 (13)O27—Mn3B—O2484.82 (12)
O1—Mn3A—O10172.46 (13)O16—Mn3B—O25170.09 (11)
O12—Mn3A—O1085.81 (14)O29—Mn3B—O2589.31 (12)
O9—Mn3A—O1096.57 (13)O22—Mn3B—O2592.81 (11)
O14—Mn3A—O1083.11 (13)O27—Mn3B—O2581.82 (11)
O7—Mn3A—O1085.94 (14)O24—Mn3B—O2581.92 (11)
Mn1A—O1—Mn2A122.36 (15)Mn1B—O16—Mn2B124.60 (15)
Mn1A—O1—Mn3A118.09 (14)Mn1B—O16—Mn3B115.50 (13)
Mn2A—O1—Mn3A119.55 (14)Mn2B—O16—Mn3B119.88 (14)
C6—O2—Mn1A128.5 (3)C51—O17—Mn1B126.9 (3)
C6—O3—Mn2A128.3 (3)C51—O18—Mn2B130.6 (3)
C11—O4—Mn2A130.0 (3)C56—O19—Mn1B128.7 (3)
C11—O5—Mn1A126.2 (3)C56—O20—Mn2B128.3 (3)
C21—O6—Mn2A139.2 (3)C66—O21—Mn2B132.1 (3)
C21—O7—Mn3A126.2 (3)C66—O22—Mn3B132.4 (3)
C26—O8—Mn2A131.6 (3)C71—O23—Mn2B133.0 (3)
C26—O9—Mn3A131.8 (3)C71—O24—Mn3B129.6 (3)
C31—O10—Mn3A129.1 (4)C76—O25—Mn3B129.4 (3)
C31—O11—H11109.5C76—O26—H26109.5
C36—O12—Mn3A127.4 (3)C81—O27—Mn3B132.2 (3)
C36—O13—Mn1A135.3 (3)C81—O28—Mn1B129.8 (3)
C41—O14—Mn3A128.2 (3)C86—O29—Mn3B122.7 (3)
C41—O15—Mn1A130.8 (3)C86—O30—Mn1B139.4 (3)
C5—N1—C1117.8 (4)C50—N3—C46118.3 (5)
C5—N1—Mn1A121.9 (3)C50—N3—Mn1B119.8 (4)
C1—N1—Mn1A120.2 (3)C46—N3—Mn1B121.9 (4)
C16—N2—C20118.4 (4)C65—N4—C61117.8 (4)
C16—N2—Mn2A121.4 (3)C65—N4—Mn2B122.1 (3)
C20—N2—Mn2A120.2 (3)C61—N4—Mn2B120.0 (3)
N1—C1—C2122.1 (5)N3—C46—C47122.5 (6)
N1—C1—H1118.9N3—C46—H46118.7
C2—C1—H1118.9C47—C46—H46118.7
C3—C2—C1120.0 (6)C46—C47—C48118.8 (6)
C3—C2—H2120.0C46—C47—H47120.6
C1—C2—H2120.0C48—C47—H47120.6
C2—C3—C4117.9 (5)C49—C48—C47118.5 (6)
C2—C3—H3121.0C49—C48—H48120.8
C4—C3—H3121.0C47—C48—H48120.8
C3—C4—C5119.8 (5)C48—C49—C50119.8 (7)
C3—C4—H4120.1C48—C49—H49120.1
C5—C4—H4120.1C50—C49—H49120.1
N1—C5—C4122.2 (5)N3—C50—C49122.2 (6)
N1—C5—H5118.9N3—C50—H50118.9
C4—C5—H5118.9C49—C50—H50118.9
O2—C6—O3124.3 (4)O17—C51—O18124.6 (4)
O2—C6—C7118.1 (4)O17—C51—C52120.2 (4)
O3—C6—C7117.5 (4)O18—C51—C52115.3 (4)
C9C—C7—C10A69.4 (8)C53A—C52—C54C69.1 (7)
C9C—C7—C8A126.9 (9)C53A—C52—C55C129.1 (7)
C10A—C7—C8A115.1 (8)C54C—C52—C55C112.9 (7)
C9C—C7—C6112.8 (7)C53A—C52—C55A114.8 (7)
C10A—C7—C6114.4 (6)C54C—C52—C55A127.9 (7)
C8A—C7—C6111.7 (6)C53A—C52—C51111.0 (6)
C9C—C7—C8C116.7 (8)C54C—C52—C51114.8 (6)
C10A—C7—C8C126.5 (8)C55C—C52—C51112.6 (5)
C6—C7—C8C110.6 (6)C55A—C52—C51111.3 (5)
C9C—C7—C10C105.0 (8)C54C—C52—C53C105.4 (7)
C8A—C7—C10C90.2 (8)C55C—C52—C53C107.4 (6)
C6—C7—C10C104.6 (6)C55A—C52—C53C86.6 (7)
C8C—C7—C10C105.9 (8)C51—C52—C53C102.6 (5)
C10A—C7—C9A104.8 (7)C53A—C52—C54A107.1 (7)
C8A—C7—C9A107.7 (7)C55C—C52—C54A86.1 (6)
C6—C7—C9A101.9 (5)C55A—C52—C54A107.6 (6)
C8C—C7—C9A92.5 (7)C51—C52—C54A104.4 (5)
C10C—C7—C9A139.5 (7)C53C—C52—C54A142.0 (7)
C7—C8A—H8A109.5C52—C53A—H53A109.5
C7—C8A—H8B109.5C52—C53A—H53B109.5
C7—C8A—H8C109.5C52—C53A—H53C109.5
C7—C9A—H9A109.5C52—C54A—H54A109.5
C7—C9A—H9B109.5C52—C54A—H54B109.5
C7—C9A—H9C109.5C52—C54A—H54C109.5
C7—C10A—H10A109.5C52—C55A—H55A109.5
C7—C10A—H10B109.5C52—C55A—H55B109.5
C7—C10A—H10C109.5C52—C55A—H55C109.5
C7—C8C—H8D109.5C52—C53C—H53D109.5
C7—C8C—H8E109.5C52—C53C—H53E109.5
H8D—C8C—H8E109.5H53D—C53C—H53E109.5
C7—C8C—H8F109.5C52—C53C—H53F109.5
H8D—C8C—H8F109.5H53D—C53C—H53F109.5
H8E—C8C—H8F109.5H53E—C53C—H53F109.5
C7—C9C—H9D109.5C52—C54C—H54D109.5
C7—C9C—H9E109.5C52—C54C—H54E109.5
H9D—C9C—H9E109.5H54D—C54C—H54E109.5
C7—C9C—H9F109.5C52—C54C—H54F109.5
H9D—C9C—H9F109.5H54D—C54C—H54F109.5
H9E—C9C—H9F109.5H54E—C54C—H54F109.5
C7—C10C—H10D109.5C52—C55C—H55D109.5
C7—C10C—H10E109.5C52—C55C—H55E109.5
H10D—C10C—H10E109.5H55D—C55C—H55E109.5
C7—C10C—H10F109.5C52—C55C—H55F109.5
H10D—C10C—H10F109.5H55D—C55C—H55F109.5
H10E—C10C—H10F109.5H55E—C55C—H55F109.5
O4—C11—O5124.7 (4)O20—C56—O19124.2 (4)
O4—C11—C12119.9 (4)O20—C56—C57118.4 (4)
O5—C11—C12115.4 (4)O19—C56—C57117.3 (4)
C13—C12—C15109.4 (5)C58—C57—C59110.3 (5)
C13—C12—C11107.6 (5)C58—C57—C56111.4 (4)
C15—C12—C11110.4 (4)C59—C57—C56105.4 (4)
C13—C12—C14111.3 (5)C58—C57—C60110.0 (5)
C15—C12—C14109.4 (5)C59—C57—C60110.0 (4)
C11—C12—C14108.7 (4)C56—C57—C60109.8 (4)
C12—C13—H13A109.5C57—C58—H58A109.5
C12—C13—H13B109.5C57—C58—H58B109.5
H13A—C13—H13B109.5H58A—C58—H58B109.5
C12—C13—H13C109.5C57—C58—H58C109.5
H13A—C13—H13C109.5H58A—C58—H58C109.5
H13B—C13—H13C109.5H58B—C58—H58C109.5
C12—C14—H14A109.5C57—C59—H59A109.5
C12—C14—H14B109.5C57—C59—H59B109.5
H14A—C14—H14B109.5H59A—C59—H59B109.5
C12—C14—H14C109.5C57—C59—H59C109.5
H14A—C14—H14C109.5H59A—C59—H59C109.5
H14B—C14—H14C109.5H59B—C59—H59C109.5
C12—C15—H15A109.5C57—C60—H60A109.5
C12—C15—H15B109.5C57—C60—H60B109.5
H15A—C15—H15B109.5H60A—C60—H60B109.5
C12—C15—H15C109.5C57—C60—H60C109.5
H15A—C15—H15C109.5H60A—C60—H60C109.5
H15B—C15—H15C109.5H60B—C60—H60C109.5
N2—C16—C17121.7 (5)N4—C61—C62122.4 (5)
N2—C16—H16119.1N4—C61—H61118.8
C17—C16—H16119.1C62—C61—H61118.8
C18—C17—C16119.3 (5)C63—C62—C61119.1 (5)
C18—C17—H17120.4C63—C62—H62120.5
C16—C17—H17120.4C61—C62—H62120.5
C17—C18—C19119.4 (5)C62—C63—C64119.2 (5)
C17—C18—H18120.3C62—C63—H63120.4
C19—C18—H18120.3C64—C63—H63120.4
C20—C19—C18118.6 (5)C63—C64—C65119.3 (5)
C20—C19—H19120.7C63—C64—H64120.3
C18—C19—H19120.7C65—C64—H64120.3
N2—C20—C19122.5 (5)N4—C65—C64122.2 (4)
N2—C20—H20118.7N4—C65—H65118.9
C19—C20—H20118.7C64—C65—H65118.9
O6—C21—O7124.5 (4)O22—C66—O21124.7 (4)
O6—C21—C22116.3 (4)O22—C66—C67118.9 (4)
O7—C21—C22119.2 (4)O21—C66—C67116.4 (4)
C24A—C22—C25C49.7 (8)C68C—C67—C69A143.0 (9)
C24A—C22—C23C126.6 (9)C68C—C67—C69C116.1 (9)
C25C—C22—C23C118.3 (10)C68C—C67—C66107.8 (7)
C24A—C22—C21116.4 (6)C69A—C67—C66108.5 (6)
C25C—C22—C21114.3 (8)C69C—C67—C66110.7 (6)
C23C—C22—C21114.5 (7)C68C—C67—C70A58.9 (8)
C24A—C22—C23A114.2 (7)C69A—C67—C70A112.8 (7)
C25C—C22—C23A132.8 (9)C69C—C67—C70A136.4 (7)
C21—C22—C23A112.0 (5)C66—C67—C70A111.6 (5)
C24A—C22—C24C50.9 (8)C68C—C67—C70C111.0 (9)
C25C—C22—C24C100.5 (9)C69A—C67—C70C65.7 (9)
C23C—C22—C24C103.9 (9)C69C—C67—C70C105.3 (9)
C21—C22—C24C101.9 (8)C66—C67—C70C105.4 (8)
C23A—C22—C24C78.2 (8)C70A—C67—C70C53.0 (8)
C24A—C22—C25A103.6 (6)C68C—C67—C68A49.0 (8)
C25C—C22—C25A55.0 (8)C69A—C67—C68A110.6 (7)
C23C—C22—C25A79.2 (9)C69C—C67—C68A70.9 (7)
C21—C22—C25A103.1 (6)C66—C67—C68A109.1 (5)
C23A—C22—C25A105.9 (6)C70A—C67—C68A104.2 (6)
C24C—C22—C25A150.8 (9)C70C—C67—C68A144.3 (9)
C22—C23A—H23A109.5C67—C68A—H68A109.5
C22—C23A—H23B109.5C67—C68A—H68B109.5
C22—C23A—H23C109.5C67—C68A—H68C109.5
C22—C24A—H24A109.5C67—C69A—H69A109.5
C22—C24A—H24B109.5C67—C69A—H69B109.5
C22—C24A—H24C109.5C67—C69A—H69C109.5
C22—C25A—H25A109.5C67—C70A—H70A109.5
C22—C25A—H25B109.5C67—C70A—H70B109.5
C22—C25A—H25C109.5C67—C70A—H70C109.5
C22—C23C—H23D109.5C67—C68C—H68D109.5
C22—C23C—H23E109.5C67—C68C—H68E109.5
H23D—C23C—H23E109.5H68D—C68C—H68E109.5
C22—C23C—H23F109.5C67—C68C—H68F109.5
H23D—C23C—H23F109.5H68D—C68C—H68F109.5
H23E—C23C—H23F109.5H68E—C68C—H68F109.5
C22—C24C—H24D109.5C67—C69C—H69D109.5
C22—C24C—H24E109.5C67—C69C—H69E109.5
H24D—C24C—H24E109.5H69D—C69C—H69E109.5
C22—C24C—H24F109.5C67—C69C—H69F109.5
H24D—C24C—H24F109.5H69D—C69C—H69F109.5
H24E—C24C—H24F109.5H69E—C69C—H69F109.5
C22—C25C—H25D109.5C67—C70C—H70D109.4
C22—C25C—H25E109.5C67—C70C—H70E109.5
H25D—C25C—H25E109.5H70D—C70C—H70E109.5
C22—C25C—H25F109.5C67—C70C—H70F109.5
H25D—C25C—H25F109.5H70D—C70C—H70F109.5
H25E—C25C—H25F109.5H70E—C70C—H70F109.5
O9—C26—O8124.5 (4)O23—C71—O24123.8 (4)
O9—C26—C27119.7 (4)O23—C71—C72118.8 (4)
O8—C26—C27115.8 (4)O24—C71—C72117.4 (4)
C28A—C27—C29C123.9 (11)C73—C72—C71111.0 (4)
C28A—C27—C30C84.9 (9)C73—C72—C74109.4 (4)
C29C—C27—C30C110.7 (10)C71—C72—C74108.8 (4)
C28A—C27—C26113.0 (7)C73—C72—C75109.5 (4)
C29C—C27—C26112.6 (9)C71—C72—C75108.7 (4)
C30C—C27—C26107.0 (8)C74—C72—C75109.3 (4)
C29C—C27—C28C107.5 (9)C72—C73—H73A109.5
C30C—C27—C28C109.8 (9)C72—C73—H73B109.5
C26—C27—C28C109.3 (7)H73A—C73—H73B109.5
C28A—C27—C30A111.4 (8)C72—C73—H73C109.5
C29C—C27—C30A80.6 (9)H73A—C73—H73C109.5
C26—C27—C30A110.3 (5)H73B—C73—H73C109.5
C28C—C27—C30A132.1 (8)C72—C74—H74A109.5
C28A—C27—C29A113.7 (8)C72—C74—H74B109.5
C30C—C27—C29A132.8 (9)H74A—C74—H74B109.5
C26—C27—C29A104.4 (6)C72—C74—H74C109.5
C28C—C27—C29A91.6 (8)H74A—C74—H74C109.5
C30A—C27—C29A103.4 (7)H74B—C74—H74C109.5
C27—C28A—H28A109.5C72—C75—H75A109.5
C27—C28A—H28B109.5C72—C75—H75B109.5
C27—C28A—H28C109.4H75A—C75—H75B109.5
C27—C29A—H29A109.5C72—C75—H75C109.5
C27—C29A—H29B109.5H75A—C75—H75C109.5
C27—C29A—H29C109.5H75B—C75—H75C109.5
C27—C30A—H30A109.5O25—C76—O26121.5 (4)
C27—C30A—H30B109.5O25—C76—C77123.2 (4)
C27—C30A—H30C109.5O26—C76—C77115.2 (4)
C27—C28C—H28D109.5C79A—C77—C80A116.2 (6)
C27—C28C—H28E109.5C79A—C77—C78C67.6 (11)
H28D—C28C—H28E109.5C80A—C77—C78C133.7 (10)
C27—C28C—H28F109.5C79A—C77—C80C130.8 (9)
H28D—C28C—H28F109.5C78C—C77—C80C113.6 (11)
H28E—C28C—H28F109.5C79A—C77—C76113.1 (5)
C27—C29C—H29D109.5C80A—C77—C76108.7 (5)
C27—C29C—H29E109.5C78C—C77—C76111.0 (9)
H29D—C29C—H29E109.5C80C—C77—C76111.5 (8)
C27—C29C—H29F109.5C80A—C77—C79C83.9 (9)
H29D—C29C—H29F109.5C78C—C77—C79C106.3 (10)
H29E—C29C—H29F109.5C80C—C77—C79C107.5 (10)
C27—C30C—H30D109.5C76—C77—C79C106.5 (7)
C27—C30C—H30E109.5C79A—C77—C78A105.7 (5)
H30D—C30C—H30E109.5C80A—C77—C78A109.0 (5)
C27—C30C—H30F109.5C80C—C77—C78A83.1 (10)
H30D—C30C—H30F109.5C76—C77—C78A103.3 (5)
H30E—C30C—H30F109.5C79C—C77—C78A141.5 (9)
O10—C31—O11123.3 (5)C77—C78A—H78A109.5
O10—C31—C32123.7 (6)C77—C78A—H78B109.5
O11—C31—C32112.9 (6)C77—C78A—H78C109.5
C35C—C32—C34A88.2 (19)C77—C79A—H79A109.5
C35C—C32—C31109.7 (13)C77—C79A—H79B109.4
C34A—C32—C31106.9 (6)C77—C79A—H79C109.5
C35C—C32—C33C112.3 (13)C77—C80A—H80A109.5
C34A—C32—C33C128.3 (11)C77—C80A—H80B109.5
C31—C32—C33C109.2 (7)C77—C80A—H80C109.5
C34A—C32—C35A109.2 (6)C77—C78C—H78D110.4
C31—C32—C35A108.9 (6)C77—C78C—H78E110.2
C33C—C32—C35A92.6 (13)H78D—C78C—H78E108.6
C35C—C32—C34C112.2 (13)C77—C78C—H78F110.5
C31—C32—C34C106.8 (11)H78D—C78C—H78F108.5
C33C—C32—C34C106.6 (11)H78E—C78C—H78F108.6
C35A—C32—C34C130.6 (16)C77—C79C—H79D109.5
C35C—C32—C33A132.6 (15)C77—C79C—H79E109.4
C34A—C32—C33A108.3 (7)H79D—C79C—H79E109.5
C31—C32—C33A107.3 (6)C77—C79C—H79F109.5
C35A—C32—C33A115.9 (7)H79D—C79C—H79F109.5
C34C—C32—C33A83.7 (15)H79E—C79C—H79F109.5
C32—C33A—H33A109.5C77—C80C—H80D109.4
C32—C33A—H33B109.4C77—C80C—H80E109.5
C32—C33A—H33C109.5H80D—C80C—H80E109.5
C32—C34A—H34A109.5C77—C80C—H80F109.5
C32—C34A—H34B109.5H80D—C80C—H80F109.5
C32—C34A—H34C109.4H80E—C80C—H80F109.5
C32—C35A—H35A109.5O27—C81—O28124.3 (4)
C32—C35A—H35B109.5O27—C81—C82119.8 (4)
C32—C35A—H35C109.4O28—C81—C82115.8 (4)
C32—C33C—H33D109.5C83A—C82—C84C136.9 (9)
C32—C33C—H33E109.5C83A—C82—C85C67.2 (8)
H33D—C33C—H33E109.5C84C—C82—C85C113.7 (9)
C32—C33C—H33F109.4C83A—C82—C81111.4 (6)
H33D—C33C—H33F109.5C84C—C82—C81108.5 (7)
H33E—C33C—H33F109.5C85C—C82—C81109.2 (6)
C32—C34C—H34D110.0C83A—C82—C84A112.6 (8)
C32—C34C—H34E109.8C85C—C82—C84A140.3 (8)
H34D—C34C—H34E109.0C81—C82—C84A107.3 (6)
C32—C34C—H34F110.0C83A—C82—C85A110.2 (8)
H34D—C34C—H34F109.0C84C—C82—C85A70.4 (8)
H34E—C34C—H34F109.0C85C—C82—C85A46.6 (7)
C32—C35C—H35D110.0C81—C82—C85A108.9 (6)
C32—C35C—H35E110.0C84A—C82—C85A106.3 (7)
H35D—C35C—H35E109.0C84C—C82—C83C109.2 (8)
C32—C35C—H35F110.0C85C—C82—C83C104.8 (8)
H35D—C35C—H35F109.0C81—C82—C83C111.4 (6)
H35E—C35C—H35F110.0C84A—C82—C83C75.3 (7)
O12—C36—O13123.8 (4)C85A—C82—C83C137.0 (8)
O12—C36—C37119.8 (4)C82—C83A—H83A109.5
O13—C36—C37116.4 (4)C82—C83A—H83B109.5
C38—C37—C36111.4 (5)C82—C83A—H83C109.5
C38—C37—C39110.1 (5)C82—C84A—H84A109.5
C36—C37—C39107.5 (4)C82—C84A—H84B109.5
C38—C37—C40109.7 (4)C82—C84A—H84C109.5
C36—C37—C40108.9 (4)C82—C85A—H85A109.5
C39—C37—C40109.1 (5)C82—C85A—H85B109.5
C37—C38—H38A109.5C82—C85A—H85C109.5
C37—C38—H38B109.5C82—C83C—H83D109.5
H38A—C38—H38B109.5C82—C83C—H83E109.5
C37—C38—H38C109.5H83D—C83C—H83E109.5
H38A—C38—H38C109.5C82—C83C—H83F109.5
H38B—C38—H38C109.5H83D—C83C—H83F109.5
C37—C39—H39A109.5H83E—C83C—H83F109.5
C37—C39—H39B109.5C82—C84C—H84D109.5
H39A—C39—H39B109.5C82—C84C—H84E109.5
C37—C39—H39C109.5H84D—C84C—H84E109.5
H39A—C39—H39C109.5C82—C84C—H84F109.5
H39B—C39—H39C109.5H84D—C84C—H84F109.5
C37—C40—H40A109.5H84E—C84C—H84F109.5
C37—C40—H40B109.5C82—C85C—H85D109.5
H40A—C40—H40B109.5C82—C85C—H85E109.5
C37—C40—H40C109.5H85D—C85C—H85E109.5
H40A—C40—H40C109.5C82—C85C—H85F109.5
H40B—C40—H40C109.5H85D—C85C—H85F109.5
O14—C41—O15124.7 (4)H85E—C85C—H85F109.5
O14—C41—C42119.6 (4)O29—C86—O30124.1 (4)
O15—C41—C42115.7 (4)O29—C86—C87119.4 (4)
C44C—C42—C43A128.6 (9)O30—C86—C87116.5 (4)
C44C—C42—C41115.0 (8)C89A—C87—C88C72.6 (8)
C43A—C42—C41115.7 (6)C89A—C87—C90C127.7 (9)
C44C—C42—C45A53.7 (8)C88C—C87—C90C110.7 (8)
C43A—C42—C45A115.7 (8)C89A—C87—C86111.7 (6)
C41—C42—C45A108.0 (6)C88C—C87—C86111.3 (6)
C44C—C42—C43C113.5 (10)C90C—C87—C86114.4 (7)
C41—C42—C43C109.4 (8)C89A—C87—C90A114.0 (7)
C45A—C42—C43C142.0 (10)C88C—C87—C90A131.5 (6)
C44C—C42—C45C109.3 (10)C86—C87—C90A109.8 (5)
C43A—C42—C45C67.4 (9)C89A—C87—C88A108.4 (7)
C41—C42—C45C102.4 (8)C90C—C87—C88A82.8 (8)
C45A—C42—C45C58.6 (9)C86—C87—C88A104.4 (5)
C43C—C42—C45C106.3 (10)C90A—C87—C88A108.1 (6)
C44C—C42—C44A46.4 (8)C88C—C87—C89C104.9 (8)
C43A—C42—C44A110.2 (7)C90C—C87—C89C109.4 (8)
C41—C42—C44A105.6 (6)C86—C87—C89C105.5 (6)
C45A—C42—C44A100.1 (7)C90A—C87—C89C87.7 (7)
C43C—C42—C44A76.0 (9)C88A—C87—C89C138.7 (8)
C45C—C42—C44A149.2 (9)C87—C88A—H88A109.5
C42—C43A—H43A109.5C87—C88A—H88B109.5
C42—C43A—H43B109.5C87—C88A—H88C109.5
C42—C43A—H43C109.5C87—C89A—H89A109.5
C42—C44A—H44A109.5C87—C89A—H89B109.5
C42—C44A—H44B109.5C87—C89A—H89C109.5
C42—C44A—H44C109.5C87—C90A—H90A109.5
C42—C45A—H45A109.5C87—C90A—H90B109.5
C42—C45A—H45B109.5C87—C90A—H90C109.5
C42—C45A—H45C109.5C87—C88C—H88D109.5
C42—C43C—H43D109.5C87—C88C—H88E109.5
C42—C43C—H43E109.5H88D—C88C—H88E109.5
H43D—C43C—H43E109.5C87—C88C—H88F109.5
C42—C43C—H43F109.5H88D—C88C—H88F109.5
H43D—C43C—H43F109.5H88E—C88C—H88F109.5
H43E—C43C—H43F109.5C87—C89C—H89D109.5
C42—C44C—H44D109.5C87—C89C—H89E109.5
C42—C44C—H44E109.5H89D—C89C—H89E109.5
H44D—C44C—H44E109.5C87—C89C—H89F109.5
C42—C44C—H44F109.5H89D—C89C—H89F109.5
H44D—C44C—H44F109.5H89E—C89C—H89F109.5
H44E—C44C—H44F109.5C87—C90C—H90D109.5
C42—C45C—H45D109.5C87—C90C—H90E109.5
C42—C45C—H45E109.5H90D—C90C—H90E109.5
H45D—C45C—H45E109.5C87—C90C—H90F109.5
C42—C45C—H45F109.5H90D—C90C—H90F109.5
H45D—C45C—H45F109.5H90E—C90C—H90F109.5
H45E—C45C—H45F109.5
O5—Mn1A—Mn2A—O1127.6 (2)O28—Mn1B—Mn2B—O1662.9 (2)
O15—Mn1A—Mn2A—O164.1 (2)O19—Mn1B—Mn2B—O16123.2 (2)
O13—Mn1A—Mn2A—O146.1 (2)N3—Mn1B—Mn2B—O16179.9 (3)
N1—Mn1A—Mn2A—O1177.6 (3)O30—Mn1B—Mn2B—O1641.2 (2)
O2—Mn1A—Mn2A—O1142.3 (2)O17—Mn1B—Mn2B—O16140.3 (2)
O1—Mn1A—Mn2A—O860.6 (2)O16—Mn1B—Mn2B—O2156.3 (2)
O5—Mn1A—Mn2A—O867.00 (14)O28—Mn1B—Mn2B—O21119.19 (13)
O15—Mn1A—Mn2A—O8124.70 (13)O19—Mn1B—Mn2B—O2166.97 (13)
O13—Mn1A—Mn2A—O814.47 (14)N3—Mn1B—Mn2B—O21123.6 (3)
N1—Mn1A—Mn2A—O8121.9 (3)O30—Mn1B—Mn2B—O2115.03 (14)
O2—Mn1A—Mn2A—O8157.16 (14)O17—Mn1B—Mn2B—O21163.41 (12)
O1—Mn1A—Mn2A—O3124.7 (2)O16—Mn1B—Mn2B—O18124.9 (2)
O5—Mn1A—Mn2A—O3107.75 (13)O28—Mn1B—Mn2B—O1861.95 (13)
O15—Mn1A—Mn2A—O360.55 (13)O19—Mn1B—Mn2B—O18111.90 (12)
O13—Mn1A—Mn2A—O3170.79 (14)N3—Mn1B—Mn2B—O1855.2 (3)
N1—Mn1A—Mn2A—O352.9 (3)O30—Mn1B—Mn2B—O18166.11 (13)
O2—Mn1A—Mn2A—O317.59 (13)O17—Mn1B—Mn2B—O1815.45 (12)
O1—Mn1A—Mn2A—N2177.1 (3)O16—Mn1B—Mn2B—N4176.6 (3)
O5—Mn1A—Mn2A—N249.5 (2)O28—Mn1B—Mn2B—N4120.5 (2)
O15—Mn1A—Mn2A—N2118.8 (2)O19—Mn1B—Mn2B—N453.4 (2)
O13—Mn1A—Mn2A—N2131.0 (2)N3—Mn1B—Mn2B—N43.3 (3)
N1—Mn1A—Mn2A—N25.4 (3)O30—Mn1B—Mn2B—N4135.3 (2)
O2—Mn1A—Mn2A—N240.6 (2)O17—Mn1B—Mn2B—N443.1 (2)
O1—Mn1A—Mn2A—O643.8 (2)O16—Mn1B—Mn2B—O20137.8 (2)
O5—Mn1A—Mn2A—O6171.38 (14)O28—Mn1B—Mn2B—O20159.25 (12)
O15—Mn1A—Mn2A—O620.31 (14)O19—Mn1B—Mn2B—O2014.60 (12)
O13—Mn1A—Mn2A—O689.92 (14)N3—Mn1B—Mn2B—O2042.1 (3)
N1—Mn1A—Mn2A—O6133.7 (3)O30—Mn1B—Mn2B—O2096.59 (13)
O2—Mn1A—Mn2A—O698.46 (14)O17—Mn1B—Mn2B—O2081.85 (12)
O1—Mn1A—Mn2A—O4143.6 (2)O16—Mn1B—Mn2B—O2346.7 (2)
O5—Mn1A—Mn2A—O415.99 (13)O28—Mn1B—Mn2B—O2316.18 (13)
O15—Mn1A—Mn2A—O4152.32 (13)O19—Mn1B—Mn2B—O23169.98 (12)
O13—Mn1A—Mn2A—O497.45 (13)N3—Mn1B—Mn2B—O23133.4 (3)
N1—Mn1A—Mn2A—O438.9 (3)O30—Mn1B—Mn2B—O2387.99 (13)
O2—Mn1A—Mn2A—O474.17 (13)O17—Mn1B—Mn2B—O2393.57 (12)
O5—Mn1A—O1—Mn2A51.7 (2)O21—Mn2B—O16—Mn1B129.50 (18)
O15—Mn1A—O1—Mn2A120.47 (18)O18—Mn2B—O16—Mn1B53.86 (19)
O13—Mn1A—O1—Mn2A139.99 (18)O20—Mn2B—O16—Mn1B39.53 (18)
O2—Mn1A—O1—Mn2A36.05 (19)O23—Mn2B—O16—Mn1B139.14 (17)
O5—Mn1A—O1—Mn3A127.73 (16)O21—Mn2B—O16—Mn3B49.12 (16)
O15—Mn1A—O1—Mn3A60.09 (16)O18—Mn2B—O16—Mn3B127.52 (15)
O13—Mn1A—O1—Mn3A39.46 (17)O20—Mn2B—O16—Mn3B139.09 (15)
O2—Mn1A—O1—Mn3A144.50 (15)O23—Mn2B—O16—Mn3B42.24 (16)
Mn2A—Mn1A—O1—Mn3A179.4 (3)Mn1B—Mn2B—O16—Mn3B178.6 (3)
O8—Mn2A—O1—Mn1A124.74 (19)O28—Mn1B—O16—Mn2B122.75 (18)
O3—Mn2A—O1—Mn1A54.05 (19)O19—Mn1B—O16—Mn2B55.68 (19)
O6—Mn2A—O1—Mn1A142.33 (18)O30—Mn1B—O16—Mn2B144.69 (17)
O4—Mn2A—O1—Mn1A34.86 (19)O17—Mn1B—O16—Mn2B37.58 (18)
O8—Mn2A—O1—Mn3A54.70 (17)O28—Mn1B—O16—Mn3B58.58 (16)
O3—Mn2A—O1—Mn3A126.52 (17)O19—Mn1B—O16—Mn3B123.00 (14)
O6—Mn2A—O1—Mn3A38.23 (18)O30—Mn1B—O16—Mn3B33.98 (16)
O4—Mn2A—O1—Mn3A144.58 (16)O17—Mn1B—O16—Mn3B143.75 (14)
Mn1A—Mn2A—O1—Mn3A179.4 (3)Mn2B—Mn1B—O16—Mn3B178.7 (3)
O12—Mn3A—O1—Mn1A51.80 (17)O29—Mn3B—O16—Mn2B128.48 (16)
O9—Mn3A—O1—Mn1A141.47 (17)O22—Mn3B—O16—Mn2B35.42 (17)
O14—Mn3A—O1—Mn1A47.39 (17)O27—Mn3B—O16—Mn2B139.70 (16)
O7—Mn3A—O1—Mn1A132.66 (17)O24—Mn3B—O16—Mn2B54.88 (16)
O12—Mn3A—O1—Mn2A127.66 (17)O29—Mn3B—O16—Mn1B50.25 (16)
O9—Mn3A—O1—Mn2A37.99 (18)O22—Mn3B—O16—Mn1B143.32 (15)
O14—Mn3A—O1—Mn2A133.14 (17)O27—Mn3B—O16—Mn1B41.56 (16)
O7—Mn3A—O1—Mn2A47.88 (18)O24—Mn3B—O16—Mn1B126.38 (15)
O1—Mn1A—O2—C67.1 (4)O16—Mn1B—O17—C518.7 (3)
O5—Mn1A—O2—C6104.1 (4)O28—Mn1B—O17—C5187.0 (3)
O15—Mn1A—O2—C685.4 (4)O19—Mn1B—O17—C51104.1 (3)
O13—Mn1A—O2—C6169.3 (5)N3—Mn1B—O17—C51172.0 (4)
N1—Mn1A—O2—C6170.8 (4)O30—Mn1B—O17—C51160.5 (5)
Mn2A—Mn1A—O2—C624.4 (3)Mn2B—Mn1B—O17—C5126.0 (3)
O1—Mn2A—O3—C645.5 (4)O16—Mn2B—O18—C5137.8 (4)
N2—Mn2A—O3—C6133.2 (4)O21—Mn2B—O18—C51159.4 (6)
O6—Mn2A—O3—C6142.1 (4)N4—Mn2B—O18—C51138.5 (4)
O4—Mn2A—O3—C650.8 (4)O20—Mn2B—O18—C5155.0 (3)
Mn1A—Mn2A—O3—C622.1 (3)O23—Mn2B—O18—C51134.0 (3)
O1—Mn2A—O4—C111.2 (4)Mn1B—Mn2B—O18—C5115.2 (3)
O8—Mn2A—O4—C1195.4 (4)O16—Mn1B—O19—C5633.2 (3)
O3—Mn2A—O4—C1194.0 (4)O28—Mn1B—O19—C56138.8 (6)
N2—Mn2A—O4—C11179.7 (4)N3—Mn1B—O19—C56145.9 (4)
O6—Mn2A—O4—C11166.8 (5)O30—Mn1B—O19—C56130.8 (3)
Mn1A—Mn2A—O4—C1115.5 (4)O17—Mn1B—O19—C5661.2 (3)
O1—Mn1A—O5—C1149.2 (4)Mn2B—Mn1B—O19—C5610.2 (3)
O15—Mn1A—O5—C1193.4 (6)O16—Mn2B—O20—C5610.5 (3)
O13—Mn1A—O5—C11145.1 (4)O21—Mn2B—O20—C5685.4 (3)
N1—Mn1A—O5—C11131.7 (4)O18—Mn2B—O20—C56105.6 (3)
O2—Mn1A—O5—C1146.7 (3)N4—Mn2B—O20—C56170.3 (4)
Mn2A—Mn1A—O5—C1126.5 (3)Mn1B—Mn2B—O20—C5628.7 (3)
O1—Mn2A—O6—C2111.1 (5)O16—Mn2B—O21—C6649.1 (4)
O8—Mn2A—O6—C2183.5 (5)O18—Mn2B—O21—C66113.7 (7)
O3—Mn2A—O6—C21106.2 (5)N4—Mn2B—O21—C66134.6 (4)
N2—Mn2A—O6—C21168.1 (5)O20—Mn2B—O21—C66141.6 (4)
O4—Mn2A—O6—C21179.1 (5)O23—Mn2B—O21—C6647.6 (4)
Mn1A—Mn2A—O6—C2130.7 (5)Mn1B—Mn2B—O21—C6672.0 (4)
O1—Mn3A—O7—C2136.2 (4)O16—Mn3B—O22—C663.9 (4)
O9—Mn3A—O7—C2154.4 (4)O29—Mn3B—O22—C66102.5 (4)
O14—Mn3A—O7—C21125.3 (4)O24—Mn3B—O22—C6686.2 (4)
O10—Mn3A—O7—C21151.3 (4)O25—Mn3B—O22—C66168.1 (4)
O1—Mn2A—O8—C2645.0 (4)O16—Mn2B—O23—C715.0 (4)
N2—Mn2A—O8—C26136.3 (4)O21—Mn2B—O23—C71101.0 (4)
O6—Mn2A—O8—C2652.0 (4)O18—Mn2B—O23—C7189.4 (4)
O4—Mn2A—O8—C26141.5 (4)N4—Mn2B—O23—C71174.2 (4)
Mn1A—Mn2A—O8—C2669.8 (4)Mn1B—Mn2B—O23—C7114.9 (4)
O1—Mn3A—O9—C268.6 (4)O16—Mn3B—O24—C7135.9 (4)
O12—Mn3A—O9—C2685.1 (4)O22—Mn3B—O24—C7157.1 (4)
O7—Mn3A—O9—C26103.7 (4)O27—Mn3B—O24—C71127.6 (4)
O10—Mn3A—O9—C26170.9 (4)O25—Mn3B—O24—C71149.9 (4)
O12—Mn3A—O10—C31154.7 (5)O29—Mn3B—O25—C76139.2 (4)
O9—Mn3A—O10—C31116.2 (5)O22—Mn3B—O25—C76128.3 (4)
O14—Mn3A—O10—C3154.9 (5)O27—Mn3B—O25—C7647.5 (4)
O7—Mn3A—O10—C3130.9 (5)O24—Mn3B—O25—C7638.4 (4)
O1—Mn3A—O12—C3628.2 (4)O16—Mn3B—O27—C810.0 (4)
O9—Mn3A—O12—C36119.1 (4)O29—Mn3B—O27—C8198.5 (4)
O14—Mn3A—O12—C3662.0 (4)O24—Mn3B—O27—C8189.9 (4)
O10—Mn3A—O12—C36144.3 (4)O25—Mn3B—O27—C81172.5 (4)
O1—Mn1A—O13—C366.3 (4)O16—Mn1B—O28—C8151.5 (4)
O5—Mn1A—O13—C3690.7 (4)O19—Mn1B—O28—C81136.5 (6)
O15—Mn1A—O13—C36100.4 (4)N3—Mn1B—O28—C81129.4 (4)
N1—Mn1A—O13—C36175.9 (4)O30—Mn1B—O28—C8146.5 (4)
O2—Mn1A—O13—C36156.0 (5)O17—Mn1B—O28—C81145.0 (4)
Mn2A—Mn1A—O13—C3614.2 (4)Mn2B—Mn1B—O28—C8176.1 (4)
O1—Mn3A—O14—C417.3 (4)O16—Mn3B—O29—C8644.2 (3)
O12—Mn3A—O14—C41101.0 (4)O22—Mn3B—O29—C86137.7 (3)
O7—Mn3A—O14—C4187.9 (4)O27—Mn3B—O29—C8647.7 (3)
O10—Mn3A—O14—C41174.4 (4)O25—Mn3B—O29—C86129.5 (3)
O1—Mn1A—O15—C4132.1 (4)O16—Mn1B—O30—C861.5 (5)
O5—Mn1A—O15—C41175.0 (5)O28—Mn1B—O30—C8694.8 (4)
O13—Mn1A—O15—C4164.7 (4)O19—Mn1B—O30—C8696.5 (4)
N1—Mn1A—O15—C41146.7 (4)N3—Mn1B—O30—C86179.2 (5)
O2—Mn1A—O15—C41128.0 (4)O17—Mn1B—O30—C86167.6 (5)
Mn2A—Mn1A—O15—C4157.9 (4)Mn2B—Mn1B—O30—C8619.5 (5)
O5—Mn1A—N1—C5136.2 (3)O28—Mn1B—N3—C50136.2 (4)
O15—Mn1A—N1—C535.8 (3)O19—Mn1B—N3—C5045.2 (4)
O13—Mn1A—N1—C5135.7 (3)O30—Mn1B—N3—C5043.9 (4)
O2—Mn1A—N1—C548.7 (3)O17—Mn1B—N3—C50138.6 (4)
Mn2A—Mn1A—N1—C582.4 (4)Mn2B—Mn1B—N3—C50100.8 (4)
O5—Mn1A—N1—C145.1 (3)O28—Mn1B—N3—C4642.8 (4)
O15—Mn1A—N1—C1142.9 (4)O19—Mn1B—N3—C46135.8 (4)
O13—Mn1A—N1—C143.1 (3)O30—Mn1B—N3—C46135.2 (4)
O2—Mn1A—N1—C1132.5 (4)O17—Mn1B—N3—C4642.4 (4)
Mn2A—Mn1A—N1—C198.8 (4)Mn2B—Mn1B—N3—C4680.1 (4)
O8—Mn2A—N2—C16139.0 (4)O21—Mn2B—N4—C65133.8 (4)
O3—Mn2A—N2—C1642.0 (4)O18—Mn2B—N4—C6542.2 (4)
O6—Mn2A—N2—C1646.1 (4)O20—Mn2B—N4—C65136.0 (4)
O4—Mn2A—N2—C16130.9 (4)O23—Mn2B—N4—C6542.8 (4)
Mn1A—Mn2A—N2—C1698.7 (4)Mn1B—Mn2B—N4—C6599.3 (4)
O8—Mn2A—N2—C2040.9 (3)O21—Mn2B—N4—C6151.3 (3)
O3—Mn2A—N2—C20138.1 (4)O18—Mn2B—N4—C61132.7 (3)
O6—Mn2A—N2—C20133.8 (4)O20—Mn2B—N4—C6139.0 (3)
O4—Mn2A—N2—C2049.2 (3)O23—Mn2B—N4—C61142.3 (3)
Mn1A—Mn2A—N2—C2081.4 (4)Mn1B—Mn2B—N4—C6175.6 (4)
C5—N1—C1—C20.4 (7)C50—N3—C46—C470.1 (8)
Mn1A—N1—C1—C2178.4 (4)Mn1B—N3—C46—C47179.0 (4)
N1—C1—C2—C30.2 (8)N3—C46—C47—C480.6 (9)
C1—C2—C3—C40.6 (9)C46—C47—C48—C490.4 (10)
C2—C3—C4—C51.2 (8)C47—C48—C49—C500.1 (10)
C1—N1—C5—C41.0 (7)C46—N3—C50—C490.5 (8)
Mn1A—N1—C5—C4177.7 (4)Mn1B—N3—C50—C49179.6 (4)
C3—C4—C5—N11.5 (8)C48—C49—C50—N30.6 (9)
Mn1A—O2—C6—O318.7 (7)Mn1B—O17—C51—O1826.7 (6)
Mn1A—O2—C6—C7165.5 (3)Mn1B—O17—C51—C52154.4 (3)
Mn2A—O3—C6—O212.3 (7)Mn2B—O18—C51—O170.8 (6)
Mn2A—O3—C6—C7163.5 (3)Mn2B—O18—C51—C52178.3 (3)
O2—C6—C7—C9C114.0 (10)O17—C51—C52—C53A128.3 (7)
O3—C6—C7—C9C62.0 (10)O18—C51—C52—C53A52.6 (8)
O2—C6—C7—C10A169.1 (7)O17—C51—C52—C54C155.8 (8)
O3—C6—C7—C10A14.9 (9)O18—C51—C52—C54C23.3 (8)
O2—C6—C7—C8A36.2 (9)O17—C51—C52—C55C24.8 (8)
O3—C6—C7—C8A147.8 (7)O18—C51—C52—C55C154.3 (6)
O2—C6—C7—C8C18.8 (9)O17—C51—C52—C55A0.8 (8)
O3—C6—C7—C8C165.2 (7)O18—C51—C52—C55A178.3 (6)
O2—C6—C7—C10C132.4 (8)O17—C51—C52—C53C90.4 (7)
O3—C6—C7—C10C51.6 (8)O18—C51—C52—C53C90.5 (6)
O2—C6—C7—C9A78.4 (7)O17—C51—C52—C54A116.6 (6)
O3—C6—C7—C9A97.6 (6)O18—C51—C52—C54A62.5 (6)
Mn2A—O4—C11—O52.5 (7)Mn2B—O20—C56—O1933.7 (6)
Mn2A—O4—C11—C12177.5 (3)Mn2B—O20—C56—C57144.1 (3)
Mn1A—O5—C11—O425.2 (6)Mn1B—O19—C56—O207.3 (6)
Mn1A—O5—C11—C12154.8 (3)Mn1B—O19—C56—C57170.5 (3)
O4—C11—C12—C13110.8 (5)O20—C56—C57—C58160.7 (4)
O5—C11—C12—C1369.1 (5)O19—C56—C57—C5821.4 (6)
O4—C11—C12—C158.5 (7)O20—C56—C57—C5979.8 (5)
O5—C11—C12—C15171.5 (4)O19—C56—C57—C5998.2 (5)
O4—C11—C12—C14128.5 (5)O20—C56—C57—C6038.6 (6)
O5—C11—C12—C1451.5 (6)O19—C56—C57—C60143.4 (4)
C20—N2—C16—C170.3 (7)C65—N4—C61—C621.5 (7)
Mn2A—N2—C16—C17179.7 (4)Mn2B—N4—C61—C62173.6 (4)
N2—C16—C17—C180.7 (8)N4—C61—C62—C631.0 (8)
C16—C17—C18—C191.6 (8)C61—C62—C63—C640.3 (8)
C17—C18—C19—C201.5 (8)C62—C63—C64—C651.0 (8)
C16—N2—C20—C190.3 (7)C61—N4—C65—C640.8 (7)
Mn2A—N2—C20—C19179.6 (4)Mn2B—N4—C65—C64174.2 (4)
C18—C19—C20—N20.6 (8)C63—C64—C65—N40.4 (8)
Mn2A—O6—C21—O71.1 (8)Mn3B—O22—C66—O211.8 (7)
Mn2A—O6—C21—C22177.6 (4)Mn3B—O22—C66—C67179.6 (3)
Mn3A—O7—C21—O615.8 (7)Mn2B—O21—C66—O2224.8 (7)
Mn3A—O7—C21—C22160.6 (4)Mn2B—O21—C66—C67153.8 (3)
O6—C21—C22—C24A178.6 (6)O22—C66—C67—C68C95.4 (9)
O7—C21—C22—C24A2.0 (8)O21—C66—C67—C68C85.9 (9)
O6—C21—C22—C25C123.2 (10)O22—C66—C67—C69A92.2 (7)
O7—C21—C22—C25C53.4 (10)O21—C66—C67—C69A86.5 (7)
O6—C21—C22—C23C17.9 (11)O22—C66—C67—C69C136.6 (8)
O7—C21—C22—C23C165.5 (9)O21—C66—C67—C69C42.1 (8)
O6—C21—C22—C23A47.4 (8)O22—C66—C67—C70A32.6 (7)
O7—C21—C22—C23A135.9 (6)O21—C66—C67—C70A148.7 (5)
O6—C21—C22—C24C129.4 (9)O22—C66—C67—C70C23.2 (10)
O7—C21—C22—C24C54.0 (9)O21—C66—C67—C70C155.4 (9)
O6—C21—C22—C25A66.0 (6)O22—C66—C67—C68A147.2 (6)
O7—C21—C22—C25A110.6 (6)O21—C66—C67—C68A34.1 (7)
Mn3A—O9—C26—O825.4 (7)Mn2B—O23—C71—O2428.0 (6)
Mn3A—O9—C26—C27154.1 (4)Mn2B—O23—C71—C72150.9 (3)
Mn2A—O8—C26—O96.3 (7)Mn3B—O24—C71—O230.4 (6)
Mn2A—O8—C26—C27174.2 (3)Mn3B—O24—C71—C72178.6 (3)
O9—C26—C27—C28A8.8 (10)O23—C71—C72—C730.9 (6)
O8—C26—C27—C28A171.6 (8)O24—C71—C72—C73179.9 (4)
O9—C26—C27—C29C137.7 (11)O23—C71—C72—C74121.4 (4)
O8—C26—C27—C29C41.9 (11)O24—C71—C72—C7459.6 (5)
O9—C26—C27—C30C100.4 (10)O23—C71—C72—C75119.6 (4)
O8—C26—C27—C30C79.9 (10)O24—C71—C72—C7559.4 (5)
O9—C26—C27—C28C18.3 (10)Mn3B—O25—C76—O2626.9 (7)
O8—C26—C27—C28C161.3 (8)Mn3B—O25—C76—C77155.2 (3)
O9—C26—C27—C30A134.2 (6)O25—C76—C77—C79A166.1 (6)
O8—C26—C27—C30A46.2 (7)O26—C76—C77—C79A15.9 (7)
O9—C26—C27—C29A115.2 (7)O25—C76—C77—C80A35.5 (7)
O8—C26—C27—C29A64.4 (7)O26—C76—C77—C80A146.5 (6)
Mn3A—O10—C31—O1126.3 (10)O25—C76—C77—C78C120.2 (14)
Mn3A—O10—C31—C32156.9 (4)O26—C76—C77—C78C57.8 (14)
O10—C31—C32—C35C156 (2)O25—C76—C77—C80C7.6 (12)
O11—C31—C32—C35C26 (2)O26—C76—C77—C80C174.5 (11)
O10—C31—C32—C34A109.3 (8)O25—C76—C77—C79C124.6 (11)
O11—C31—C32—C34A67.8 (9)O26—C76—C77—C79C57.5 (11)
O10—C31—C32—C33C33.0 (16)O25—C76—C77—C78A80.2 (6)
O11—C31—C32—C33C149.8 (15)O26—C76—C77—C78A97.8 (5)
O10—C31—C32—C35A132.8 (7)Mn3B—O27—C81—O2814.1 (7)
O11—C31—C32—C35A50.0 (8)Mn3B—O27—C81—C82166.7 (3)
O10—C31—C32—C34C82 (2)Mn1B—O28—C81—O2715.1 (7)
O11—C31—C32—C34C95.3 (19)Mn1B—O28—C81—C82164.1 (3)
O10—C31—C32—C33A6.6 (10)O27—C81—C82—C83A127.5 (8)
O11—C31—C32—C33A176.3 (8)O28—C81—C82—C83A53.2 (9)
Mn3A—O12—C36—O139.7 (7)O27—C81—C82—C84C69.2 (9)
Mn3A—O12—C36—C37167.9 (3)O28—C81—C82—C84C110.1 (9)
Mn1A—O13—C36—O1235.0 (7)O27—C81—C82—C85C55.2 (9)
Mn1A—O13—C36—C37142.7 (4)O28—C81—C82—C85C125.5 (8)
O12—C36—C37—C388.5 (6)O27—C81—C82—C84A108.8 (7)
O13—C36—C37—C38173.6 (4)O28—C81—C82—C84A70.4 (7)
O12—C36—C37—C39112.2 (5)O27—C81—C82—C85A5.8 (8)
O13—C36—C37—C3965.6 (5)O28—C81—C82—C85A174.9 (7)
O12—C36—C37—C40129.7 (5)O27—C81—C82—C83C170.5 (8)
O13—C36—C37—C4052.5 (6)O28—C81—C82—C83C10.2 (9)
Mn3A—O14—C41—O1540.2 (7)Mn3B—O29—C86—O3018.7 (6)
Mn3A—O14—C41—C42141.2 (4)Mn3B—O29—C86—C87161.7 (3)
Mn1A—O15—C41—O1418.3 (7)Mn1B—O30—C86—O298.2 (7)
Mn1A—O15—C41—C42163.0 (4)Mn1B—O30—C86—C87171.4 (3)
O14—C41—C42—C44C7.4 (11)O29—C86—C87—C89A159.5 (8)
O15—C41—C42—C44C171.3 (10)O30—C86—C87—C89A20.9 (8)
O14—C41—C42—C43A178.4 (7)O29—C86—C87—C88C121.4 (8)
O15—C41—C42—C43A0.4 (9)O30—C86—C87—C88C58.2 (8)
O14—C41—C42—C45A50.2 (8)O29—C86—C87—C90C5.0 (9)
O15—C41—C42—C45A131.0 (7)O30—C86—C87—C90C175.4 (8)
O14—C41—C42—C43C136.6 (10)O29—C86—C87—C90A32.1 (7)
O15—C41—C42—C43C42.2 (10)O30—C86—C87—C90A148.2 (6)
O14—C41—C42—C45C111.0 (10)O29—C86—C87—C88A83.6 (7)
O15—C41—C42—C45C70.3 (10)O30—C86—C87—C88A96.1 (6)
O14—C41—C42—C44A56.2 (8)O29—C86—C87—C89C125.3 (8)
O15—C41—C42—C44A122.5 (7)O30—C86—C87—C89C55.1 (8)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O11—H11···O70.841.772.605 (5)172
O26—H26···O240.841.732.560 (4)170
 

Acknowledgements

The authors acknowledge the Faculty of Arts and Sciences, Ondokuz Mayıs University, Turkey, for use of the Stoe IPDS2 diffractometer purchased under grant F.279 of the University Research Fund and also thank Gazi University Scientific Research Unit (BAP-04/2004–12) for financial support for this study.

References

First citationBaikie, A. R. E., Hursthouse, M. B., New, D. B. & Thornton, P. (1978). J. Chem. Soc. Chem. Commun. pp. 62–63.  CrossRef Web of Science Google Scholar
First citationBaikie, A. R. E., Hursthouse, M. B., New, L., Thornton, P. & White, R. G. (1980). J. Chem. Soc. Chem. Commun. pp. 684–685.  CrossRef Web of Science Google Scholar
First citationCannon, R. D. & White, R. P. (1988). Prog. Inorg. Chem. 36, 95–104.  Google Scholar
First citationFarrugia, L. J. (1997). J. Appl. Cryst. 30, 565.  CrossRef IUCr Journals Google Scholar
First citationJayasooriya, U. A., Cannon, R. D., White, R. P. & Kearley, G. J. (1989). Angew. Chem. Int. Ed. Engl. 28, 930–937.  CrossRef Web of Science Google Scholar
First citationSheldrick, G. M. (1997). SHELXS97 and SHELXL97. University of Göttingen, Germany.  Google Scholar
First citationStoe & Cie (2002). X-AREA (Version 1.18) and X-RED32 (Version 1.04). Stoe & Cie, Darmstadt, Germany.  Google Scholar
First citationVincent, J. B., Chang, H. R., Folting, K., Huffman, J. C., Christou, G. & Hendrickson, D. N. (1987). J. Am. Chem. Soc. 109, 5703–5711.  CSD CrossRef CAS Web of Science Google Scholar
First citationWu, R., Poyraz, M., Sowrey, F. E., Anson, C. E., Wocaldo, S., Powell, A. K., Jayasooriya, U. A., Cannon, D. R., Nakamoto, T., Katada, M. & Sano, H. (1998). Inorg. Chem. 37, 1913–1921.  Web of Science CSD CrossRef CAS Google Scholar

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