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Acta Crystallogr Sect E Struct Rep Online. 2008 May 1; 64(Pt 5): m704–m705.
Published online 2008 April 23. doi:  10.1107/S1600536808010787
PMCID: PMC2961267

Poly[[μ4-naphthalene-1,4-dicarboxyl­ato-κ4 O:O′:O′′:O′′′-μ2-naphthalene-1,4-dicarboxyl­ato-κ4 O,O′:O′′,O′′′-bis­(2-phenyl-1H-1,3,7,8-tetra­azacyclopenta­[l]phenanthrene-κ2 N 7,N 8)dimanganese(II)] N,N-dimethyl­formamide solvate]

Abstract

One of the two 1,4-dicarboxyl­ate dianions in the title compound, [Mn2(C12H6O4)2(C19H12N4)2]·C3H7NO, uses its two carboxyl­ate groups to chelate two N-heterocycle-chelated Mn atoms; the other 1,4-dicarboxyl­ate dianion binds to four such metal centers. The octa­hedrally coordinated Mn atoms are linked through the two dianions into a layer motif; the dimethyl­formamide mol­ecules occupy the spaces between adjacent layers. Ten C atoms and attached H atoms of one dianion are disordered equally over two positions.

Related literature

There are several studies of 2-phenyl-1H-1,3,7,8-tetra­aza­cyclo­penta­[l]phenanthrene-chelated metal compounds; for the structures of the manganese dicarboxyl­ate adducts, see: Che (2006 [triangle]); Che & Liu (2006 [triangle]); Wang et al. (2006 [triangle]); Zhang et al. (2006 [triangle]).

An external file that holds a picture, illustration, etc.
Object name is e-64-0m704-scheme1.jpg

Experimental

Crystal data

  • [Mn2(C12H6O4)2(C19H12N4)2]·C3H7NO
  • M r = 1203.96
  • Triclinic, An external file that holds a picture, illustration, etc.
Object name is e-64-0m704-efi1.jpg
  • a = 9.240 (2) Å
  • b = 14.852 (5) Å
  • c = 21.921 (5) Å
  • α = 105.72 (1)°
  • β = 100.48 (1)°
  • γ = 101.67 (1)°
  • V = 2745.0 (13) Å3
  • Z = 2
  • Mo Kα radiation
  • μ = 0.53 mm−1
  • T = 295 (2) K
  • 0.26 × 0.16 × 0.12 mm

Data collection

  • Rigaku R-AXIS RAPID diffractometer
  • Absorption correction: multi-scan (ABSCOR; Higashi, 1995 [triangle]) T min = 0.760, T max = 0.940
  • 21501 measured reflections
  • 9443 independent reflections
  • 4800 reflections with I > 2σ(I)
  • R int = 0.084

Refinement

  • R[F 2 > 2σ(F 2)] = 0.080
  • wR(F 2) = 0.262
  • S = 1.06
  • 9443 reflections
  • 810 parameters
  • 158 restraints
  • H-atom parameters constrained
  • Δρmax = 1.74 e Å−3
  • Δρmin = −0.48 e Å−3

Data collection: RAPID-AUTO (Rigaku, 1998 [triangle]); cell refinement: RAPID-AUTO; data reduction: CrystalStructure (Rigaku/MSC, 2002 [triangle]); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 [triangle]); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008 [triangle]); molecular graphics: X-SEED (Barbour, 2001 [triangle]) and OLEX (Dolomanov et al., 2003 [triangle]); software used to prepare material for publication: publCIF (Westrip, 2008 [triangle]).

Table 1
Selected bond lengths (Å)

Supplementary Material

Crystal structure: contains datablocks global, I. DOI: 10.1107/S1600536808010787/rz2195sup1.cif

Structure factors: contains datablocks I. DOI: 10.1107/S1600536808010787/rz2195Isup2.hkl

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

Acknowledgments

We thank the Natural Science Foundation of Jilin Province (No. 20060516), the Doctoral Foundation of Jilin Normal University (No. 2006006), the Science and Technology Institute Foundation of Siping City (No. 2005016), the Subject and Base Construction Foundation of Jilin Normal University (No. 2006041), and the University of Malaya for supporting this work.

supplementary crystallographic information

Comment

There are several studies of metal complexes of 2-phenyl-1H-1,3,7,8-tetraazacyclopenta[l]phenanthrene. Among these are several manganese complexes, the manganese succinate (Zhang et al., 2006), manganese adipate (Wang et al., 2006), manganese isophthalate (Che & Liu, 2006) and manganese terephthalate (Che, 2006) adducts, all of which feature carboxylate-bridged chain motifs. The title naphthalene-1,4-dicarboxylate adduct adopts a layer motif instead.

One of the two 1,4-dicarboxylate dianions in Mn2(C19H12N4)2(C12H6O4)2.DMF uses its two carboxyl –CO2 groups to chelate to two N-heterocycle-chelated manganese atoms; the other 1,4-dicarboxylate dianion binds to four such metal centers. The octahedrally coordinated manganese atoms are linked through the two dianions into a layer motif; the DMF molecules occupy the spaces between adjacent layers.

Experimental

Manganese dichloride dihydrate (0.1 mmol), naphthalene-1,4-dicarboxylic acid (0.1 mmol), 2-phenyl-1H-1,3,7,8-tetraazacyclopenta[l]phenanthrene (0.1 mmol), water (8 ml) and DMF (4 ml) were heated in a 23 ml, Teflon-lined, stainless-steel Parr bomb at 408 K for 2 days. Crystals were obtained in 40% yield.

Refinement

The naphthalene-1,4-dicarboxylate dianion that is involved in µ4-bridging is disordered over two positions in the fused-ring portion. This was refined as two rigid naphthalene groups of 1.39 Å sides; the occupancy was arbitrarily set as 0.5 as this could not be refined. The C1–C11 and C1'–C11 distances were restrained to within 0.01 Å of each other, as were the C4–C12 and C4'–C12 pair of distances. The anisotropic displacement factors of the two fused-rings were restrained to be nearly isotropic.

The carbon-bound H atoms were placed in calculated positions [C–H 0.93, N–H 0.86 Å and Uiso(H) 1.2Ueq(C,N)], and were included in the refinement in the riding-model approximation.

The final difference Fourier map had a large peak at 2.8 Å from O7, but this could not be modeled as a water molecule.

Figures

Fig. 1.
Thermal ellipsoid plot of Mn2(C19H12N4)2(C12H6O4)2.DMF; displacement ellipsoids are drawn at the 50% probability level, and H atoms as spheres of arbitrary radius. The disorder in one of the naphthalene-1,4-dicarboxylate dianions is not shown. Symmetry ...
Fig. 2.
Layer structure of the manganese-naphthalene-1,4-dicarboxylate network as illustrated by OLEX (Dolomanov et al., 2003).

Crystal data

[Mn2(C12H6O4)2(C19H12N4)2]·C3H7NOZ = 2
Mr = 1203.96F000 = 1236
Triclinic, P1Dx = 1.457 Mg m3
Hall symbol: -P 1Mo Kα radiation λ = 0.71073 Å
a = 9.240 (2) ÅCell parameters from 15789 reflections
b = 14.852 (5) Åθ = 3.0–27.5º
c = 21.921 (5) ŵ = 0.53 mm1
α = 105.72 (1)ºT = 295 (2) K
β = 100.48 (1)ºBlock, colorless
γ = 101.67 (1)º0.26 × 0.16 × 0.12 mm
V = 2745.0 (13) Å3

Data collection

Rigaku R-AXIS RAPID diffractometer9443 independent reflections
Radiation source: fine-focus sealed tube4800 reflections with I > 2σ(I)
Monochromator: graphiteRint = 0.084
Detector resolution: 10 pixels mm-1θmax = 25.0º
T = 295(2) Kθmin = 3.0º
ω scansh = −10→10
Absorption correction: Multi-scan(ABSCOR; Higashi, 1995)k = −17→17
Tmin = 0.760, Tmax = 0.940l = −26→26
21501 measured reflections

Refinement

Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.080H-atom parameters constrained
wR(F2) = 0.262  w = 1/[σ2(Fo2) + (0.1308P)2 + 1.0767P] where P = (Fo2 + 2Fc2)/3
S = 1.06(Δ/σ)max = 0.001
9443 reflectionsΔρmax = 1.74 e Å3
810 parametersΔρmin = −0.48 e Å3
158 restraintsExtinction correction: none
Primary atom site location: structure-invariant direct methods

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2)

xyzUiso*/UeqOcc. (<1)
Mn10.80675 (10)0.75810 (7)0.69248 (5)0.0344 (3)
Mn21.06512 (11)0.08617 (8)0.75021 (6)0.0431 (3)
O10.8244 (5)−0.1078 (3)0.7625 (2)0.0484 (13)
O20.8416 (5)0.0418 (4)0.7602 (3)0.0721 (19)
O30.0485 (5)−0.0465 (4)0.6792 (3)0.0523 (14)
O40.0263 (5)−0.1993 (4)0.6783 (3)0.0539 (14)
O50.8422 (5)0.5979 (3)0.6470 (2)0.0394 (11)
O60.8715 (5)0.6725 (4)0.7537 (2)0.0464 (13)
O71.0143 (5)0.1880 (4)0.6976 (3)0.0500 (13)
O81.0396 (5)0.2427 (4)0.8038 (2)0.0445 (12)
N10.6616 (5)0.7650 (4)0.6015 (3)0.0358 (13)
N20.1203 (6)0.6871 (5)0.4819 (3)0.0418 (15)
N30.0391 (6)0.6310 (4)0.5578 (3)0.0372 (14)
H3N−0.02210.60620.57780.045*
N40.5621 (6)0.6932 (4)0.6907 (3)0.0335 (13)
N51.2081 (6)0.0765 (4)0.8419 (3)0.0433 (15)
N61.7453 (6)0.1593 (5)0.9659 (3)0.0479 (16)
N71.8308 (6)0.2076 (4)0.8873 (3)0.0439 (15)
H7N1.89360.23020.86710.053*
N81.3130 (6)0.1489 (4)0.7526 (3)0.0427 (15)
C10.5938 (5)−0.0627 (9)0.7341 (5)0.027 (8)0.50
C20.5072 (7)−0.1025 (11)0.7707 (5)0.029 (6)0.50
H20.5551−0.11560.80720.035*0.50
C30.3489 (7)−0.1228 (11)0.7526 (5)0.037 (5)0.50
H30.2910−0.14940.77710.045*0.50
C40.2773 (5)−0.1033 (10)0.6980 (5)0.048 (8)0.50
C50.3640 (5)−0.0635 (7)0.6615 (4)0.048 (10)0.50
C60.5223 (5)−0.0432 (7)0.6795 (4)0.034 (10)0.50
C70.6089 (7)−0.0034 (8)0.6429 (5)0.054 (4)0.50
H70.71480.01020.65500.064*0.50
C80.5373 (11)0.0161 (8)0.5883 (4)0.071 (5)0.50
H80.59530.04280.56390.085*0.50
C90.3791 (11)−0.0041 (8)0.5703 (4)0.067 (5)0.50
H90.33120.00890.53380.081*0.50
C100.2924 (8)−0.0439 (9)0.6069 (4)0.063 (5)0.50
H100.1865−0.05750.59480.076*0.50
C1'0.5934 (5)−0.0562 (9)0.7394 (4)0.047 (11)0.50
C2'0.5185 (7)−0.0413 (10)0.6835 (5)0.048 (13)0.50
H2'0.5741−0.01900.65670.058*0.50
C3'0.3604 (7)−0.0597 (9)0.6676 (4)0.029 (8)0.50
H3'0.3102−0.04970.63010.035*0.50
C4'0.2772 (5)−0.0931 (8)0.7076 (4)0.021 (5)0.50
C5'0.3521 (5)−0.1080 (5)0.7635 (3)0.028 (5)0.50
C6'0.5103 (5)−0.0895 (6)0.7794 (3)0.040 (8)0.50
C7'0.5852 (6)−0.1045 (7)0.8353 (4)0.039 (3)0.50
H7'0.6910−0.09210.84600.047*0.50
C8'0.5020 (9)−0.1378 (6)0.8753 (3)0.044 (4)0.50
H8'0.5522−0.14780.91280.053*0.50
C9'0.3439 (9)−0.1562 (6)0.8594 (4)0.046 (4)0.50
H9'0.2883−0.17860.88620.055*0.50
C10'0.2690 (6)−0.1413 (6)0.8035 (4)0.042 (3)0.50
H10'0.1632−0.15370.79290.051*0.50
C110.7665 (7)−0.0412 (5)0.7541 (4)0.0456 (19)
C120.1025 (8)−0.1168 (6)0.6854 (3)0.0422 (18)
C130.8782 (7)0.6019 (5)0.7074 (4)0.0394 (17)
C140.9218 (7)0.5171 (5)0.7226 (3)0.0370 (16)
C151.0253 (7)0.5249 (5)0.7819 (3)0.0346 (16)
C161.0953 (8)0.6157 (5)0.8332 (4)0.0485 (19)
H161.06970.67160.82900.058*
C171.1988 (9)0.6212 (6)0.8881 (4)0.056 (2)
H171.24160.68040.92120.067*
C181.2410 (9)0.5380 (7)0.8948 (4)0.063 (2)
H181.31500.54320.93150.075*
C191.1752 (8)0.4502 (6)0.8485 (4)0.0492 (19)
H191.20300.39580.85450.059*
C201.0646 (7)0.4397 (5)0.7909 (3)0.0369 (16)
C210.9922 (7)0.3487 (5)0.7412 (3)0.0349 (16)
C220.8966 (8)0.3436 (5)0.6850 (4)0.0407 (17)
H220.85170.28380.65270.049*
C230.8646 (7)0.4275 (5)0.6751 (3)0.0388 (17)
H230.80270.42260.63520.047*
C241.0185 (7)0.2543 (5)0.7487 (4)0.0402 (17)
C250.7115 (7)0.8015 (5)0.5574 (4)0.0444 (18)
H250.81610.82660.56460.053*
C260.6146 (8)0.8038 (6)0.5007 (4)0.052 (2)
H260.65470.82830.47070.063*
C270.4607 (8)0.7695 (6)0.4904 (3)0.0472 (19)
H270.39470.77050.45320.057*
C280.4023 (7)0.7326 (5)0.5366 (3)0.0340 (15)
C290.5081 (7)0.7313 (5)0.5913 (3)0.0304 (14)
C300.2444 (7)0.6954 (5)0.5310 (3)0.0360 (16)
C31−0.0010 (7)0.6479 (5)0.4995 (3)0.0404 (17)
C32−0.1577 (7)0.6204 (5)0.4597 (3)0.0407 (17)
C33−0.1849 (8)0.6449 (6)0.4017 (4)0.054 (2)
H33−0.10450.68020.39060.065*
C34−0.3294 (9)0.6169 (7)0.3616 (4)0.062 (2)
H34−0.34510.63220.32290.074*
C35−0.4512 (8)0.5666 (6)0.3772 (4)0.057 (2)
H35−0.54890.54820.34980.068*
C36−0.4247 (8)0.5435 (6)0.4359 (4)0.058 (2)
H36−0.50620.51040.44770.070*
C37−0.2806 (7)0.5693 (6)0.4757 (4)0.0454 (18)
H37−0.26490.55250.51380.055*
C380.1968 (6)0.6614 (5)0.5786 (3)0.0330 (15)
C390.2984 (7)0.6593 (5)0.6347 (3)0.0324 (15)
C400.4544 (7)0.6934 (5)0.6397 (3)0.0344 (15)
C410.2561 (8)0.6218 (5)0.6840 (4)0.0447 (18)
H410.15370.59660.68140.054*
C420.3656 (7)0.6229 (6)0.7346 (3)0.0441 (18)
H420.33890.60030.76780.053*
C430.5183 (7)0.6582 (5)0.7367 (3)0.0406 (17)
H430.59280.65740.77120.049*
C441.1542 (8)0.0416 (6)0.8854 (4)0.059 (2)
H441.04940.01650.87770.070*
C451.2488 (10)0.0416 (7)0.9412 (4)0.072 (3)
H451.20680.01860.97140.086*
C461.4035 (9)0.0746 (7)0.9535 (4)0.064 (2)
H461.46750.07270.99090.076*
C471.4632 (7)0.1115 (5)0.9083 (4)0.0427 (18)
C481.3611 (7)0.1117 (5)0.8531 (3)0.0385 (17)
C491.6241 (7)0.1468 (5)0.9147 (4)0.0435 (18)
C501.8678 (8)0.1949 (5)0.9482 (3)0.0425 (18)
C512.0230 (8)0.2242 (6)0.9890 (4)0.0481 (19)
C522.0480 (9)0.2083 (7)1.0480 (4)0.067 (3)
H521.96740.17571.06060.081*
C532.1936 (11)0.2406 (8)1.0891 (4)0.085 (3)
H532.20910.23191.13000.103*
C542.3144 (10)0.2850 (8)1.0708 (5)0.079 (3)
H542.41190.30471.09850.095*
C552.2923 (9)0.3005 (7)1.0116 (5)0.075 (3)
H552.37440.33010.99850.090*
C562.1443 (9)0.2713 (7)0.9708 (4)0.063 (2)
H562.12780.28390.93110.075*
C571.6738 (7)0.1767 (5)0.8654 (3)0.0386 (17)
C581.5753 (8)0.1778 (5)0.8082 (4)0.0420 (17)
C591.4184 (7)0.1474 (5)0.8023 (3)0.0336 (15)
C601.6205 (8)0.2092 (6)0.7593 (4)0.055 (2)
H601.72370.22870.76090.066*
C611.5131 (9)0.2115 (6)0.7086 (4)0.058 (2)
H611.54140.23360.67550.070*
C621.3589 (8)0.1797 (6)0.7075 (4)0.053 (2)
H621.28560.18060.67260.064*
O92.5478 (19)0.3811 (10)0.9394 (7)0.251 (7)
N92.6817 (9)0.4487 (5)0.8833 (4)0.081 (2)
C632.5473 (15)0.4057 (7)0.8923 (7)0.148 (6)
H632.45610.39560.86200.178*
C642.8345 (11)0.4717 (9)0.9235 (6)0.120 (4)
H64A2.83040.45950.96410.181*
H64B2.88410.53880.93220.181*
H64C2.89080.43200.90100.181*
C652.6539 (17)0.4727 (9)0.8232 (5)0.136 (5)
H65A2.54590.45890.80550.204*
H65B2.69690.43460.79210.204*
H65C2.70040.54040.83210.204*

Atomic displacement parameters (Å2)

U11U22U33U12U13U23
Mn10.0223 (5)0.0271 (6)0.0533 (7)0.0068 (4)0.0067 (5)0.0140 (5)
Mn20.0265 (6)0.0289 (7)0.0766 (8)0.0103 (5)0.0118 (5)0.0196 (6)
O10.033 (3)0.033 (3)0.070 (3)0.012 (2)0.003 (2)0.006 (3)
O20.029 (3)0.034 (3)0.151 (6)0.009 (3)0.035 (3)0.016 (4)
O30.035 (3)0.038 (3)0.083 (4)0.016 (2)0.008 (3)0.019 (3)
O40.029 (3)0.031 (3)0.101 (4)0.007 (2)0.025 (3)0.016 (3)
O50.037 (3)0.040 (3)0.046 (3)0.011 (2)0.008 (2)0.024 (2)
O60.051 (3)0.040 (3)0.059 (3)0.025 (3)0.017 (3)0.020 (3)
O70.052 (3)0.033 (3)0.066 (3)0.020 (3)0.009 (3)0.016 (3)
O80.042 (3)0.042 (3)0.063 (3)0.018 (2)0.016 (3)0.030 (3)
N10.026 (3)0.035 (4)0.044 (3)0.005 (2)0.009 (3)0.012 (3)
N20.027 (3)0.060 (4)0.037 (3)0.008 (3)0.004 (3)0.018 (3)
N30.023 (3)0.048 (4)0.040 (3)0.007 (3)0.007 (3)0.017 (3)
N40.029 (3)0.027 (3)0.038 (3)0.005 (2)0.000 (3)0.008 (3)
N50.032 (3)0.031 (4)0.066 (4)0.006 (3)0.013 (3)0.014 (3)
N60.040 (3)0.051 (4)0.053 (4)0.013 (3)0.013 (3)0.014 (3)
N70.030 (3)0.038 (4)0.058 (4)0.006 (3)0.010 (3)0.007 (3)
N80.028 (3)0.038 (4)0.065 (4)0.009 (3)0.011 (3)0.021 (3)
C10.015 (10)0.023 (10)0.042 (10)0.006 (7)0.014 (7)0.003 (6)
C20.026 (8)0.017 (7)0.036 (8)0.004 (6)0.000 (6)0.002 (6)
C30.034 (9)0.019 (7)0.049 (8)0.001 (6)0.013 (7)−0.003 (6)
C40.050 (11)0.036 (11)0.053 (9)0.012 (8)0.008 (8)0.008 (7)
C50.045 (13)0.047 (13)0.055 (12)0.013 (8)0.013 (9)0.020 (8)
C60.023 (12)0.030 (13)0.048 (12)0.002 (7)0.018 (8)0.011 (7)
C70.053 (7)0.049 (8)0.061 (8)0.011 (6)0.018 (6)0.021 (6)
C80.068 (8)0.076 (9)0.073 (8)0.016 (7)0.018 (7)0.032 (7)
C90.059 (8)0.076 (9)0.075 (8)0.027 (7)0.019 (7)0.030 (7)
C100.054 (8)0.070 (9)0.069 (8)0.019 (7)0.015 (7)0.026 (7)
C1'0.038 (13)0.035 (13)0.060 (13)0.010 (9)0.008 (9)0.004 (8)
C2'0.039 (15)0.043 (15)0.061 (14)0.011 (9)0.016 (9)0.011 (8)
C3'0.015 (9)0.029 (10)0.044 (10)0.015 (7)0.005 (7)0.009 (6)
C4'0.010 (7)0.008 (7)0.045 (8)0.005 (5)0.013 (6)0.003 (5)
C5'0.025 (8)0.016 (8)0.040 (8)0.010 (6)0.007 (6)0.001 (6)
C6'0.043 (10)0.034 (10)0.047 (10)0.013 (7)0.017 (8)0.011 (7)
C7'0.038 (6)0.034 (7)0.045 (7)0.015 (5)0.006 (5)0.009 (5)
C8'0.041 (6)0.042 (7)0.051 (7)0.015 (6)0.010 (6)0.015 (6)
C9'0.054 (7)0.035 (7)0.053 (7)0.009 (6)0.026 (6)0.014 (6)
C10'0.037 (6)0.036 (7)0.054 (7)0.013 (5)0.017 (6)0.008 (6)
C110.026 (3)0.029 (4)0.075 (5)0.004 (3)0.012 (4)0.009 (4)
C120.035 (4)0.043 (5)0.047 (4)0.012 (4)0.011 (3)0.010 (4)
C130.028 (3)0.036 (4)0.063 (5)0.008 (3)0.019 (4)0.024 (4)
C140.032 (4)0.032 (4)0.052 (4)0.013 (3)0.016 (3)0.014 (3)
C150.028 (3)0.040 (4)0.040 (4)0.010 (3)0.011 (3)0.015 (3)
C160.052 (5)0.033 (5)0.059 (5)0.017 (4)0.009 (4)0.011 (4)
C170.062 (5)0.042 (5)0.052 (5)0.014 (4)0.004 (4)0.004 (4)
C180.045 (5)0.070 (7)0.061 (5)0.010 (5)−0.008 (4)0.020 (5)
C190.041 (4)0.047 (5)0.057 (5)0.015 (4)−0.004 (4)0.021 (4)
C200.033 (3)0.035 (4)0.053 (4)0.014 (3)0.017 (3)0.022 (4)
C210.030 (3)0.030 (4)0.048 (4)0.009 (3)0.013 (3)0.015 (3)
C220.047 (4)0.028 (4)0.052 (4)0.016 (3)0.013 (4)0.017 (3)
C230.029 (3)0.050 (5)0.040 (4)0.012 (3)0.008 (3)0.018 (4)
C240.029 (4)0.033 (4)0.065 (5)0.015 (3)0.014 (4)0.021 (4)
C250.027 (3)0.050 (5)0.060 (5)0.008 (3)0.019 (4)0.019 (4)
C260.047 (4)0.063 (6)0.050 (5)0.011 (4)0.015 (4)0.025 (4)
C270.049 (4)0.060 (6)0.039 (4)0.018 (4)0.013 (4)0.023 (4)
C280.031 (3)0.034 (4)0.038 (4)0.009 (3)0.012 (3)0.011 (3)
C290.025 (3)0.028 (4)0.036 (4)0.004 (3)0.005 (3)0.011 (3)
C300.030 (4)0.041 (4)0.033 (4)0.009 (3)0.007 (3)0.008 (3)
C310.029 (4)0.048 (5)0.041 (4)0.013 (3)0.008 (3)0.010 (4)
C320.030 (4)0.044 (5)0.040 (4)0.010 (3)0.005 (3)0.003 (3)
C330.042 (4)0.064 (6)0.057 (5)0.011 (4)0.011 (4)0.023 (4)
C340.045 (5)0.088 (7)0.057 (5)0.029 (5)−0.001 (4)0.030 (5)
C350.027 (4)0.065 (6)0.067 (5)0.016 (4)−0.001 (4)0.010 (5)
C360.037 (4)0.060 (6)0.069 (6)0.007 (4)0.009 (4)0.013 (5)
C370.034 (4)0.049 (5)0.052 (4)0.009 (3)0.007 (4)0.019 (4)
C380.020 (3)0.042 (4)0.036 (4)0.011 (3)0.002 (3)0.011 (3)
C390.026 (3)0.027 (4)0.043 (4)0.007 (3)0.007 (3)0.009 (3)
C400.034 (4)0.023 (4)0.039 (4)0.003 (3)0.005 (3)0.003 (3)
C410.033 (4)0.048 (5)0.060 (5)0.007 (3)0.019 (4)0.026 (4)
C420.036 (4)0.060 (5)0.040 (4)0.009 (4)0.008 (3)0.024 (4)
C430.027 (3)0.051 (5)0.042 (4)0.007 (3)0.002 (3)0.019 (4)
C440.033 (4)0.066 (6)0.085 (6)0.009 (4)0.021 (5)0.037 (5)
C450.056 (5)0.102 (8)0.075 (6)0.018 (5)0.032 (5)0.049 (6)
C460.056 (5)0.084 (7)0.062 (5)0.020 (5)0.021 (5)0.033 (5)
C470.032 (4)0.041 (5)0.056 (5)0.007 (3)0.017 (4)0.015 (4)
C480.029 (3)0.024 (4)0.054 (4)0.003 (3)0.011 (3)0.001 (3)
C490.033 (4)0.042 (5)0.051 (4)0.016 (3)0.005 (4)0.007 (4)
C500.034 (4)0.045 (5)0.045 (4)0.011 (3)0.009 (3)0.009 (4)
C510.038 (4)0.053 (5)0.045 (4)0.012 (4)0.006 (4)0.006 (4)
C520.042 (5)0.090 (8)0.057 (5)0.010 (5)0.008 (4)0.013 (5)
C530.066 (6)0.131 (10)0.034 (5)0.015 (6)−0.004 (5)0.006 (5)
C540.037 (5)0.105 (9)0.070 (7)0.008 (5)−0.006 (5)0.010 (6)
C550.039 (5)0.084 (8)0.084 (7)0.002 (5)0.013 (5)0.011 (6)
C560.046 (5)0.064 (6)0.067 (6)0.010 (4)0.002 (4)0.015 (5)
C570.030 (4)0.031 (4)0.053 (4)0.012 (3)0.012 (4)0.008 (3)
C580.037 (4)0.034 (4)0.057 (5)0.006 (3)0.017 (4)0.015 (4)
C590.032 (3)0.023 (4)0.044 (4)0.008 (3)0.006 (3)0.009 (3)
C600.026 (4)0.063 (6)0.078 (6)0.008 (4)0.010 (4)0.031 (5)
C610.047 (5)0.056 (6)0.082 (6)0.007 (4)0.019 (5)0.041 (5)
C620.038 (4)0.050 (5)0.077 (6)0.007 (4)0.015 (4)0.032 (5)
O90.266 (11)0.249 (11)0.242 (10)0.055 (8)0.089 (8)0.080 (8)
N90.072 (5)0.072 (5)0.096 (5)0.011 (4)0.031 (4)0.019 (4)
C630.159 (8)0.143 (8)0.145 (8)0.046 (6)0.043 (6)0.044 (6)
C640.086 (9)0.110 (11)0.142 (11)0.010 (8)0.012 (8)0.027 (9)
C650.180 (9)0.124 (9)0.122 (8)0.042 (7)0.061 (7)0.052 (7)

Geometric parameters (Å, °)

Mn1—O1i2.115 (5)C17—C181.406 (11)
Mn1—O4ii2.105 (4)C17—H170.9300
Mn1—O52.431 (5)C18—C191.355 (11)
Mn1—O62.171 (5)C18—H180.9300
Mn1—N12.232 (5)C19—C201.421 (9)
Mn1—N42.259 (5)C19—H190.9300
Mn2—O22.107 (5)C20—C211.426 (9)
Mn2—O3iii2.112 (5)C21—C221.351 (9)
Mn2—O72.208 (5)C21—C241.516 (9)
Mn2—O82.384 (5)C22—C231.400 (9)
Mn2—N52.252 (6)C22—H220.9300
Mn2—N82.277 (5)C23—H230.9300
O1—C111.255 (8)C25—C261.407 (10)
O2—C111.246 (8)C25—H250.9300
O3—C121.272 (8)C26—C271.363 (9)
O4—C121.237 (8)C26—H260.9300
O4—Mn1iv2.105 (4)C27—C281.414 (9)
O5—C131.285 (8)C27—H270.9300
O6—C131.268 (8)C28—C291.410 (9)
O7—C241.264 (8)C28—C301.421 (8)
O8—C241.252 (8)C29—C401.445 (9)
N1—C251.335 (8)C30—C381.378 (9)
N1—C291.360 (7)C31—C321.460 (9)
N2—C311.325 (8)C32—C371.389 (9)
N2—C301.381 (8)C32—C331.408 (10)
N3—C311.370 (9)C33—C341.371 (10)
N3—C381.384 (7)C33—H330.9300
N3—H3N0.8600C34—C351.371 (11)
N4—C431.342 (8)C34—H340.9300
N4—C401.357 (8)C35—C361.411 (11)
N5—C441.327 (9)C35—H350.9300
N5—C481.356 (8)C36—C371.367 (10)
N6—C501.319 (8)C36—H360.9300
N6—C491.375 (9)C37—H370.9300
N7—C571.380 (8)C38—C391.416 (9)
N7—C501.390 (9)C39—C401.401 (8)
N7—H7N0.8600C39—C411.423 (9)
N8—C621.298 (9)C41—C421.353 (9)
N8—C591.331 (8)C41—H410.9300
C1—C21.3900C42—C431.390 (9)
C1—C61.3900C42—H420.9300
C1—C111.517 (8)C43—H430.9300
C2—C31.3900C44—C451.370 (11)
C2—H20.9300C44—H440.9300
C3—C41.3900C45—C461.365 (11)
C3—H30.9300C45—H450.9300
C4—C51.3900C46—C471.399 (10)
C4—C121.550 (8)C46—H460.9300
C5—C61.3900C47—C481.393 (10)
C5—C101.3900C47—C491.441 (9)
C6—C71.3900C48—C591.490 (9)
C7—C81.3900C49—C571.391 (10)
C7—H70.9300C50—C511.454 (10)
C8—C91.3900C51—C521.365 (11)
C8—H80.9300C51—C561.379 (11)
C9—C101.3900C52—C531.384 (11)
C9—H90.9300C52—H520.9300
C10—H100.9300C53—C541.360 (13)
C1'—C2'1.3900C53—H530.9300
C1'—C6'1.3900C54—C551.365 (13)
C1'—C111.530 (8)C54—H540.9300
C2'—C3'1.3900C55—C561.400 (11)
C2'—H2'0.9300C55—H550.9300
C3'—C4'1.3900C56—H560.9300
C3'—H3'0.9300C57—C581.415 (10)
C4'—C5'1.3900C58—C601.377 (10)
C4'—C121.535 (8)C58—C591.399 (9)
C5'—C6'1.3900C60—C611.362 (11)
C5'—C10'1.3900C60—H600.9300
C6'—C7'1.3900C61—C621.401 (10)
C7'—C8'1.3900C61—H610.9300
C7'—H7'0.9300C62—H620.9300
C8'—C9'1.3900O9—C631.18 (2)
C8'—H8'0.9300N9—C631.351 (9)
C9'—C10'1.3900N9—C641.440 (8)
C9'—H9'0.9300N9—C651.449 (8)
C10'—H10'0.9300C63—H630.9300
C13—C141.499 (9)C64—H64A0.9600
C14—C231.378 (9)C64—H64B0.9600
C14—C151.427 (9)C64—H64C0.9600
C15—C161.437 (10)C65—H65A0.9600
C15—C201.438 (9)C65—H65B0.9600
C16—C171.366 (10)C65—H65C0.9600
C16—H160.9300
O4ii—Mn1—O1i94.88 (19)C20—C19—H19119.3
O4ii—Mn1—O694.6 (2)C19—C20—C21123.1 (6)
O1i—Mn1—O6102.2 (2)C19—C20—C15118.5 (7)
O4ii—Mn1—N1101.0 (2)C21—C20—C15118.3 (6)
O1i—Mn1—N1103.1 (2)C22—C21—C20120.8 (6)
O6—Mn1—N1148.9 (2)C22—C21—C24117.3 (7)
O4ii—Mn1—N4170.2 (2)C20—C21—C24121.9 (6)
O1i—Mn1—N494.20 (18)C21—C22—C23120.6 (7)
O6—Mn1—N487.09 (19)C21—C22—H22119.7
N1—Mn1—N473.34 (19)C23—C22—H22119.7
O4ii—Mn1—O581.46 (17)C14—C23—C22122.0 (7)
O1i—Mn1—O5159.11 (18)C14—C23—H23119.0
O6—Mn1—O557.90 (17)C22—C23—H23119.0
N1—Mn1—O597.75 (18)O8—C24—O7121.9 (6)
N4—Mn1—O591.31 (17)O8—C24—C21120.3 (7)
O2—Mn2—O3iii94.0 (2)O7—C24—C21117.8 (7)
O2—Mn2—O795.2 (2)O8—C24—Mn265.0 (4)
O3iii—Mn2—O7107.4 (2)O7—C24—Mn256.9 (4)
O2—Mn2—N5102.3 (2)C21—C24—Mn2174.7 (5)
O3iii—Mn2—N5103.1 (2)N1—C25—C26123.6 (6)
O7—Mn2—N5143.5 (2)N1—C25—H25118.2
O2—Mn2—N8172.5 (2)C26—C25—H25118.2
O3iii—Mn2—N893.1 (2)C27—C26—C25118.9 (7)
O7—Mn2—N885.2 (2)C27—C26—H26120.6
N5—Mn2—N873.5 (2)C25—C26—H26120.6
O2—Mn2—O882.28 (18)C26—C27—C28119.6 (7)
O3iii—Mn2—O8163.32 (19)C26—C27—H27120.2
O7—Mn2—O857.07 (18)C28—C27—H27120.2
N5—Mn2—O893.55 (19)C29—C28—C27117.6 (6)
N8—Mn2—O891.70 (19)C29—C28—C30118.0 (6)
C11—O1—Mn1v127.7 (5)C27—C28—C30124.3 (6)
C11—O2—Mn2128.6 (5)N1—C29—C28122.9 (6)
C12—O3—Mn2vi129.6 (5)N1—C29—C40117.3 (6)
C12—O4—Mn1iv128.5 (4)C28—C29—C40119.8 (5)
C13—O5—Mn183.7 (4)C38—C30—N2110.4 (5)
C13—O6—Mn195.8 (4)C38—C30—C28120.7 (6)
C24—O7—Mn294.4 (4)N2—C30—C28128.9 (6)
C24—O8—Mn286.6 (4)N2—C31—N3111.7 (6)
C25—N1—C29117.5 (6)N2—C31—C32124.3 (6)
C25—N1—Mn1126.0 (4)N3—C31—C32123.8 (6)
C29—N1—Mn1116.5 (4)C37—C32—C33118.5 (6)
C31—N2—C30105.4 (5)C37—C32—C31123.1 (7)
C31—N3—C38107.0 (5)C33—C32—C31118.5 (6)
C31—N3—H3N126.5C34—C33—C32120.4 (7)
C38—N3—H3N126.5C34—C33—H33119.8
C43—N4—C40119.2 (5)C32—C33—H33119.8
C43—N4—Mn1124.8 (4)C33—C34—C35121.3 (8)
C40—N4—Mn1115.9 (4)C33—C34—H34119.3
C44—N5—C48118.7 (7)C35—C34—H34119.3
C44—N5—Mn2125.3 (5)C34—C35—C36118.4 (7)
C48—N5—Mn2116.0 (5)C34—C35—H35120.8
C50—N6—C49105.2 (6)C36—C35—H35120.8
C57—N7—C50106.7 (6)C37—C36—C35120.8 (7)
C57—N7—H7N126.7C37—C36—H36119.6
C50—N7—H7N126.7C35—C36—H36119.6
C62—N8—C59118.0 (6)C36—C37—C32120.6 (7)
C62—N8—Mn2125.3 (5)C36—C37—H37119.7
C59—N8—Mn2116.5 (4)C32—C37—H37119.7
C2—C1—C6120.0C30—C38—N3105.5 (5)
C2—C1—C11119.5 (5)C30—C38—C39123.4 (6)
C6—C1—C11120.5 (5)N3—C38—C39131.0 (6)
C1—C2—C3120.0C40—C39—C38116.2 (6)
C1—C2—H2120.0C40—C39—C41117.8 (6)
C3—C2—H2120.0C38—C39—C41125.9 (6)
C4—C3—C2120.0N4—C40—C39121.4 (6)
C4—C3—H3120.0N4—C40—C29116.9 (5)
C2—C3—H3120.0C39—C40—C29121.8 (6)
C3—C4—C5120.0C42—C41—C39119.7 (6)
C3—C4—C12117.1 (5)C42—C41—H41120.1
C5—C4—C12122.6 (5)C39—C41—H41120.1
C6—C5—C4120.0C41—C42—C43119.4 (6)
C6—C5—C10120.0C41—C42—H42120.3
C4—C5—C10120.0C43—C42—H42120.3
C7—C6—C5120.0N4—C43—C42122.4 (6)
C7—C6—C1120.0N4—C43—H43118.8
C5—C6—C1120.0C42—C43—H43118.8
C6—C7—C8120.0N5—C44—C45121.8 (7)
C6—C7—H7120.0N5—C44—H44119.1
C8—C7—H7120.0C45—C44—H44119.1
C9—C8—C7120.0C46—C45—C44121.2 (8)
C9—C8—H8120.0C46—C45—H45119.4
C7—C8—H8120.0C44—C45—H45119.4
C8—C9—C10120.0C45—C46—C47118.1 (8)
C8—C9—H9120.0C45—C46—H46120.9
C10—C9—H9120.0C47—C46—H46120.9
C9—C10—C5120.0C48—C47—C46118.1 (7)
C9—C10—H10120.0C48—C47—C49118.2 (6)
C5—C10—H10120.0C46—C47—C49123.7 (7)
C2'—C1'—C6'120.0N5—C48—C47122.1 (6)
C2'—C1'—C11119.4 (5)N5—C48—C59117.4 (6)
C6'—C1'—C11120.6 (5)C47—C48—C59120.4 (6)
C1'—C2'—C3'120.0N6—C49—C57111.1 (6)
C1'—C2'—H2'120.0N6—C49—C47129.0 (7)
C3'—C2'—H2'120.0C57—C49—C47119.9 (6)
C2'—C3'—C4'120.0N6—C50—N7111.9 (6)
C2'—C3'—H3'120.0N6—C50—C51124.6 (7)
C4'—C3'—H3'120.0N7—C50—C51123.3 (6)
C5'—C4'—C3'120.0C52—C51—C56119.3 (7)
C5'—C4'—C12122.6 (4)C52—C51—C50119.0 (7)
C3'—C4'—C12117.4 (4)C56—C51—C50121.7 (7)
C4'—C5'—C6'120.0C51—C52—C53119.8 (8)
C4'—C5'—C10'120.0C51—C52—H52120.1
C6'—C5'—C10'120.0C53—C52—H52120.1
C7'—C6'—C5'120.0C54—C53—C52121.2 (9)
C7'—C6'—C1'120.0C54—C53—H53119.4
C5'—C6'—C1'120.0C52—C53—H53119.4
C8'—C7'—C6'120.0C53—C54—C55119.9 (8)
C8'—C7'—H7'120.0C53—C54—H54120.0
C6'—C7'—H7'120.0C55—C54—H54120.0
C9'—C8'—C7'120.0C54—C55—C56119.2 (8)
C9'—C8'—H8'120.0C54—C55—H55120.4
C7'—C8'—H8'120.0C56—C55—H55120.4
C10'—C9'—C8'120.0C51—C56—C55120.5 (9)
C10'—C9'—H9'120.0C51—C56—H56119.7
C8'—C9'—H9'120.0C55—C56—H56119.7
C9'—C10'—C5'120.0N7—C57—C49105.1 (6)
C9'—C10'—H10'120.0N7—C57—C58130.6 (7)
C5'—C10'—H10'120.0C49—C57—C58124.2 (6)
O2—C11—O1124.3 (6)C60—C58—C59117.5 (7)
O2—C11—C1117.2 (7)C60—C58—C57125.7 (6)
O1—C11—C1118.5 (7)C59—C58—C57116.8 (6)
O2—C11—C1'114.9 (7)N8—C59—C58123.1 (6)
O1—C11—C1'120.7 (7)N8—C59—C48116.4 (6)
O4—C12—O3125.5 (6)C58—C59—C48120.4 (6)
O4—C12—C4'118.6 (7)C61—C60—C58119.6 (7)
O3—C12—C4'115.8 (7)C61—C60—H60120.2
O4—C12—C4115.2 (7)C58—C60—H60120.2
O3—C12—C4119.2 (8)C60—C61—C62118.2 (7)
O6—C13—O5122.5 (6)C60—C61—H61120.9
O6—C13—C14119.2 (6)C62—C61—H61120.9
O5—C13—C14118.2 (6)N8—C62—C61123.5 (8)
O6—C13—Mn155.5 (3)N8—C62—H62118.2
O5—C13—Mn167.1 (4)C61—C62—H62118.2
C14—C13—Mn1174.6 (5)C63—N9—C64129.9 (11)
C23—C14—C15118.5 (6)C63—N9—C65109.3 (11)
C23—C14—C13117.7 (7)C64—N9—C65120.8 (10)
C15—C14—C13123.7 (7)O9—C63—N9118.8 (16)
C14—C15—C16122.5 (6)O9—C63—H63120.6
C14—C15—C20119.6 (6)N9—C63—H63120.6
C16—C15—C20117.9 (6)N9—C64—H64A109.5
C17—C16—C15120.9 (7)N9—C64—H64B109.5
C17—C16—H16119.6H64A—C64—H64B109.5
C15—C16—H16119.6N9—C64—H64C109.5
C16—C17—C18120.4 (8)H64A—C64—H64C109.5
C16—C17—H17119.8H64B—C64—H64C109.5
C18—C17—H17119.8N9—C65—H65A109.5
C19—C18—C17120.8 (8)N9—C65—H65B109.5
C19—C18—H18119.6H65A—C65—H65B109.5
C17—C18—H18119.6N9—C65—H65C109.5
C18—C19—C20121.3 (7)H65A—C65—H65C109.5
C18—C19—H19119.3H65B—C65—H65C109.5
O3iii—Mn2—O2—C1131.4 (8)C13—C14—C15—C161.2 (9)
O7—Mn2—O2—C11139.3 (8)C23—C14—C15—C20−1.1 (9)
N5—Mn2—O2—C11−73.0 (8)C13—C14—C15—C20−177.6 (5)
O8—Mn2—O2—C11−165.0 (8)C14—C15—C16—C17−177.1 (7)
C24—Mn2—O2—C11167.4 (8)C20—C15—C16—C171.6 (10)
O4ii—Mn1—O5—C1398.9 (4)C15—C16—C17—C181.2 (12)
O1i—Mn1—O5—C1317.7 (6)C16—C17—C18—C19−2.9 (13)
O6—Mn1—O5—C13−1.9 (3)C17—C18—C19—C201.6 (12)
N1—Mn1—O5—C13−161.1 (3)C18—C19—C20—C21−179.7 (7)
N4—Mn1—O5—C13−87.7 (4)C18—C19—C20—C151.2 (10)
O4ii—Mn1—O6—C13−75.0 (4)C14—C15—C20—C19176.1 (6)
O1i—Mn1—O6—C13−171.0 (4)C16—C15—C20—C19−2.7 (9)
N1—Mn1—O6—C1345.1 (5)C14—C15—C20—C21−3.1 (8)
N4—Mn1—O6—C1395.4 (4)C16—C15—C20—C21178.1 (6)
O5—Mn1—O6—C132.0 (3)C19—C20—C21—C22−174.9 (6)
O2—Mn2—O7—C2478.8 (4)C15—C20—C21—C224.3 (9)
O3iii—Mn2—O7—C24174.7 (4)C19—C20—C21—C245.1 (9)
N5—Mn2—O7—C24−39.9 (5)C15—C20—C21—C24−175.8 (5)
N8—Mn2—O7—C24−93.6 (4)C20—C21—C22—C23−1.1 (9)
O8—Mn2—O7—C241.5 (4)C24—C21—C22—C23178.9 (6)
O2—Mn2—O8—C24−102.9 (4)C15—C14—C23—C224.4 (9)
O3iii—Mn2—O8—C24−24.9 (8)C13—C14—C23—C22−178.9 (6)
O7—Mn2—O8—C24−1.5 (4)C21—C22—C23—C14−3.4 (10)
N5—Mn2—O8—C24155.2 (4)Mn2—O8—C24—O72.6 (6)
N8—Mn2—O8—C2481.7 (4)Mn2—O8—C24—C21−179.3 (6)
O4ii—Mn1—N1—C25−8.7 (6)Mn2—O7—C24—O8−2.9 (7)
O1i—Mn1—N1—C2589.0 (6)Mn2—O7—C24—C21179.0 (5)
O6—Mn1—N1—C25−127.2 (6)C22—C21—C24—O8−146.0 (6)
N4—Mn1—N1—C25179.5 (6)C20—C21—C24—O834.0 (9)
O5—Mn1—N1—C25−91.4 (6)C22—C21—C24—O732.2 (9)
C13—Mn1—N1—C25−102.6 (6)C20—C21—C24—O7−147.8 (6)
O4ii—Mn1—N1—C29173.2 (4)C29—N1—C25—C26−2.0 (10)
O1i—Mn1—N1—C29−89.1 (5)Mn1—N1—C25—C26179.9 (6)
O6—Mn1—N1—C2954.7 (6)N1—C25—C26—C271.7 (12)
N4—Mn1—N1—C291.4 (4)C25—C26—C27—C280.0 (12)
O5—Mn1—N1—C2990.5 (5)C26—C27—C28—C29−1.2 (11)
C13—Mn1—N1—C2979.3 (5)C26—C27—C28—C30179.8 (7)
O1i—Mn1—N4—C43−77.6 (6)C25—N1—C29—C280.7 (10)
O6—Mn1—N4—C4324.5 (5)Mn1—N1—C29—C28178.9 (5)
N1—Mn1—N4—C43180.0 (6)C25—N1—C29—C40−179.1 (6)
O5—Mn1—N4—C4382.3 (5)Mn1—N1—C29—C40−0.8 (7)
C13—Mn1—N4—C4353.1 (6)C27—C28—C29—N10.9 (10)
O1i—Mn1—N4—C40100.5 (5)C30—C28—C29—N1180.0 (6)
O6—Mn1—N4—C40−157.4 (5)C27—C28—C29—C40−179.4 (6)
N1—Mn1—N4—C40−1.9 (4)C30—C28—C29—C40−0.3 (10)
O5—Mn1—N4—C40−99.6 (5)C31—N2—C30—C38−0.3 (8)
C13—Mn1—N4—C40−128.8 (5)C31—N2—C30—C28179.8 (7)
O2—Mn2—N5—C445.6 (7)C29—C28—C30—C381.5 (10)
O3iii—Mn2—N5—C44−91.5 (6)C27—C28—C30—C38−179.5 (7)
O7—Mn2—N5—C44122.3 (6)C29—C28—C30—N2−178.6 (7)
N8—Mn2—N5—C44179.2 (7)C27—C28—C30—N20.4 (12)
O8—Mn2—N5—C4488.5 (6)C30—N2—C31—N30.3 (8)
C24—Mn2—N5—C44101.7 (6)C30—N2—C31—C32−176.1 (7)
O2—Mn2—N5—C48−172.7 (5)C38—N3—C31—N2−0.1 (8)
O3iii—Mn2—N5—C4890.2 (5)C38—N3—C31—C32176.3 (7)
O7—Mn2—N5—C48−56.0 (6)N2—C31—C32—C37172.2 (7)
N8—Mn2—N5—C480.9 (5)N3—C31—C32—C37−3.8 (11)
O8—Mn2—N5—C48−89.9 (5)N2—C31—C32—C33−6.2 (11)
C24—Mn2—N5—C48−76.7 (5)N3—C31—C32—C33177.8 (7)
O3iii—Mn2—N8—C6274.5 (6)C37—C32—C33—C34−1.3 (11)
O7—Mn2—N8—C62−32.8 (6)C31—C32—C33—C34177.2 (7)
N5—Mn2—N8—C62177.3 (7)C32—C33—C34—C351.5 (13)
O8—Mn2—N8—C62−89.5 (6)C33—C34—C35—C36−0.3 (13)
C24—Mn2—N8—C62−61.4 (6)C34—C35—C36—C37−1.0 (12)
O3iii—Mn2—N8—C59−100.8 (5)C35—C36—C37—C321.2 (12)
O7—Mn2—N8—C59152.0 (5)C33—C32—C37—C36−0.1 (11)
N5—Mn2—N8—C592.0 (5)C31—C32—C37—C36−178.5 (7)
O8—Mn2—N8—C5995.2 (5)N2—C30—C38—N30.3 (8)
C24—Mn2—N8—C59123.4 (5)C28—C30—C38—N3−179.8 (6)
C6—C1—C2—C30.0N2—C30—C38—C39179.0 (6)
C11—C1—C2—C3−179.8 (9)C28—C30—C38—C39−1.1 (11)
C1—C2—C3—C40.0C31—N3—C38—C30−0.1 (7)
C2—C3—C4—C50.0C31—N3—C38—C39−178.7 (7)
C2—C3—C4—C12−173.3 (9)C30—C38—C39—C40−0.7 (10)
C3—C4—C5—C60.0N3—C38—C39—C40177.7 (7)
C12—C4—C5—C6172.9 (10)C30—C38—C39—C41−177.5 (7)
C3—C4—C5—C10180.0N3—C38—C39—C410.9 (12)
C12—C4—C5—C10−7.1 (10)C43—N4—C40—C391.2 (10)
C4—C5—C6—C7180.0Mn1—N4—C40—C39−177.0 (5)
C10—C5—C6—C70.0C43—N4—C40—C29−179.6 (6)
C4—C5—C6—C10.0Mn1—N4—C40—C292.2 (7)
C10—C5—C6—C1180.0C38—C39—C40—N4−178.9 (6)
C2—C1—C6—C7180.0C41—C39—C40—N4−1.8 (10)
C11—C1—C6—C7−0.2 (9)C38—C39—C40—C291.9 (9)
C2—C1—C6—C50.0C41—C39—C40—C29179.0 (6)
C11—C1—C6—C5179.8 (9)N1—C29—C40—N4−1.0 (9)
C5—C6—C7—C80.0C28—C29—C40—N4179.3 (6)
C1—C6—C7—C8180.0N1—C29—C40—C39178.2 (6)
C6—C7—C8—C90.0C28—C29—C40—C39−1.5 (10)
C7—C8—C9—C100.0C40—C39—C41—C422.1 (10)
C8—C9—C10—C50.0C38—C39—C41—C42178.9 (7)
C6—C5—C10—C90.0C39—C41—C42—C43−1.9 (11)
C4—C5—C10—C9180.0C40—N4—C43—C42−0.9 (10)
C6'—C1'—C2'—C3'0.0Mn1—N4—C43—C42177.1 (5)
C11—C1'—C2'—C3'176.5 (9)C41—C42—C43—N41.3 (12)
C1'—C2'—C3'—C4'0.0C48—N5—C44—C450.8 (12)
C2'—C3'—C4'—C5'0.0Mn2—N5—C44—C45−177.5 (7)
C2'—C3'—C4'—C12−177.1 (8)N5—C44—C45—C46−2.2 (15)
C3'—C4'—C5'—C6'0.0C44—C45—C46—C471.9 (15)
C12—C4'—C5'—C6'176.9 (8)C45—C46—C47—C48−0.5 (12)
C3'—C4'—C5'—C10'180.0C45—C46—C47—C49−178.7 (8)
C12—C4'—C5'—C10'−3.1 (8)C44—N5—C48—C470.7 (10)
C4'—C5'—C6'—C7'180.0Mn2—N5—C48—C47179.1 (5)
C10'—C5'—C6'—C7'0.0C44—N5—C48—C59178.1 (6)
C4'—C5'—C6'—C1'0.0Mn2—N5—C48—C59−3.4 (7)
C10'—C5'—C6'—C1'180.0C46—C47—C48—N5−0.8 (11)
C2'—C1'—C6'—C7'180.0C49—C47—C48—N5177.5 (6)
C11—C1'—C6'—C7'3.6 (9)C46—C47—C48—C59−178.2 (7)
C2'—C1'—C6'—C5'0.0C49—C47—C48—C590.1 (10)
C11—C1'—C6'—C5'−176.4 (9)C50—N6—C49—C57−0.9 (8)
C5'—C6'—C7'—C8'0.0C50—N6—C49—C47−178.9 (7)
C1'—C6'—C7'—C8'180.0C48—C47—C49—N6175.6 (7)
C6'—C7'—C8'—C9'0.0C46—C47—C49—N6−6.2 (13)
C7'—C8'—C9'—C10'0.0C48—C47—C49—C57−2.2 (10)
C8'—C9'—C10'—C5'0.0C46—C47—C49—C57176.0 (7)
C4'—C5'—C10'—C9'180.0C49—N6—C50—N70.9 (8)
C6'—C5'—C10'—C9'0.0C49—N6—C50—C51176.8 (7)
Mn2—O2—C11—O125.4 (13)C57—N7—C50—N6−0.6 (8)
Mn2—O2—C11—C1−153.6 (6)C57—N7—C50—C51−176.5 (7)
Mn2—O2—C11—C1'−158.4 (6)N6—C50—C51—C525.0 (12)
Mn1v—O1—C11—O2−116.3 (8)N7—C50—C51—C52−179.6 (7)
Mn1v—O1—C11—C162.7 (9)N6—C50—C51—C56−172.3 (7)
Mn1v—O1—C11—C1'67.7 (9)N7—C50—C51—C563.1 (12)
C2—C1—C11—O2−128.5 (7)C56—C51—C52—C531.0 (14)
C6—C1—C11—O251.7 (11)C50—C51—C52—C53−176.3 (8)
C2—C1—C11—O152.5 (9)C51—C52—C53—C54−2.7 (16)
C6—C1—C11—O1−127.3 (7)C52—C53—C54—C551.8 (17)
C2—C1—C11—C1'−66 (7)C53—C54—C55—C560.7 (16)
C6—C1—C11—C1'114 (7)C52—C51—C56—C551.5 (13)
C2'—C1'—C11—O259.2 (9)C50—C51—C56—C55178.7 (8)
C6'—C1'—C11—O2−124.4 (8)C54—C55—C56—C51−2.4 (14)
C2'—C1'—C11—O1−124.4 (7)C50—N7—C57—C490.0 (7)
C6'—C1'—C11—O152.0 (11)C50—N7—C57—C58176.6 (7)
C2'—C1'—C11—C1−60 (7)N6—C49—C57—N70.6 (8)
C6'—C1'—C11—C1116 (7)C47—C49—C57—N7178.8 (6)
Mn1iv—O4—C12—O3−27.7 (11)N6—C49—C57—C58−176.3 (7)
Mn1iv—O4—C12—C4'148.4 (6)C47—C49—C57—C581.9 (11)
Mn1iv—O4—C12—C4156.8 (6)N7—C57—C58—C602.2 (13)
Mn2vi—O3—C12—O4114.4 (8)C49—C57—C58—C60178.2 (7)
Mn2vi—O3—C12—C4'−61.8 (8)N7—C57—C58—C59−175.3 (7)
Mn2vi—O3—C12—C4−70.3 (9)C49—C57—C58—C590.7 (11)
C5'—C4'—C12—O4−53.8 (10)C62—N8—C59—C580.3 (10)
C3'—C4'—C12—O4123.1 (6)Mn2—N8—C59—C58175.9 (5)
C5'—C4'—C12—O3122.6 (7)C62—N8—C59—C48180.0 (6)
C3'—C4'—C12—O3−60.4 (7)Mn2—N8—C59—C48−4.4 (8)
C5'—C4'—C12—C4−121 (5)C60—C58—C59—N8−0.9 (11)
C3'—C4'—C12—C456 (4)C57—C58—C59—N8176.9 (6)
C3—C4—C12—O4−58.9 (8)C60—C58—C59—C48179.5 (7)
C5—C4—C12—O4128.0 (7)C57—C58—C59—C48−2.8 (10)
C3—C4—C12—O3125.4 (6)N5—C48—C59—N85.3 (9)
C5—C4—C12—O3−47.7 (11)C47—C48—C59—N8−177.2 (6)
C3—C4—C12—C4'58 (4)N5—C48—C59—C58−175.0 (6)
C5—C4—C12—C4'−116 (5)C47—C48—C59—C582.4 (10)
Mn1—O6—C13—O5−3.8 (7)C59—C58—C60—C611.3 (12)
Mn1—O6—C13—C14179.5 (5)C57—C58—C60—C61−176.2 (8)
Mn1—O5—C13—O63.4 (6)C58—C60—C61—C62−1.2 (13)
Mn1—O5—C13—C14−179.9 (5)C59—N8—C62—C61−0.2 (12)
O6—C13—C14—C23151.0 (6)Mn2—N8—C62—C61−175.3 (6)
O5—C13—C14—C23−25.9 (8)C60—C61—C62—N80.6 (13)
O6—C13—C14—C15−32.5 (9)C64—N9—C63—O9−0.3 (4)
O5—C13—C14—C15150.6 (6)C65—N9—C63—O9−179.8 (13)
C23—C14—C15—C16177.6 (6)

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

Footnotes

Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: RZ2195).

References

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