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Acta Crystallogr Sect E Struct Rep Online. 2009 May 1; 65(Pt 5): m591–m592.
Published online 2009 April 30. doi:  10.1107/S1600536809015098
PMCID: PMC2977628

Diaqua­(trifluoro­acetato-κ2 O,O′)[2,4,6-tri-2-pyridyl-1,3,5-triazine-κ3 N 2,N 1,N 6]manganese(II) trifluoro­acetate

Abstract

The MnII atom in the two independent ion-pairs of the title salt, [Mn(C2F3O2)(C18H12N6)(H2O)2]C2F3O2, is N,N′,N′′-chelated by the neutral N-heterocycle and O,O′-chelated by the carboxyl­ate ion, the five atoms involved in chelation comprising a penta­gon around it. The apical sites of the trans-penta­gonal bipyramidal coordination geometry are occupied by two water mol­ecules. The cations and lattice anions are linked by O—H(...)O and O—H(...)N hydrogen bonds into a three-dimensional network.

Related literature

For the seven-coordinate diaqua­(acetato)[2,4,6-tris­(2-pyrid­yl)-1,3,5-triazine)]manganese(II) cation, see: Majumder et al. (2005 [triangle]); Zhao et al. (2007 [triangle]). For the synthesis of manganese trifluoro­acetate, see: Baillie et al. (1968 [triangle]). The compound can be synthesized directly from manganese metal and trifluoro­acetic acid; see: Hübner et al. (2006 [triangle]).

An external file that holds a picture, illustration, etc.
Object name is e-65-0m591-scheme1.jpg

Experimental

Crystal data

  • [Mn(C2F3O2)(C18H12N6)(H2O)2]C2F3O2
  • M r = 629.35
  • Monoclinic, An external file that holds a picture, illustration, etc.
Object name is e-65-0m591-efi1.jpg
  • a = 31.1179 (4) Å
  • b = 10.5881 (1) Å
  • c = 32.9673 (4) Å
  • β = 117.027 (1)°
  • V = 9675.8 (2) Å3
  • Z = 16
  • Mo Kα radiation
  • μ = 0.65 mm−1
  • T = 100 K
  • 0.40 × 0.30 × 0.20 mm

Data collection

  • Bruker SMART APEX diffractometer
  • Absorption correction: multi-scan (SADABS; Sheldrick, 1996 [triangle]) T min = 0.782, T max = 0.882
  • 58407 measured reflections
  • 11090 independent reflections
  • 8998 reflections with I > 2σ(I)
  • R int = 0.035

Refinement

  • R[F 2 > 2σ(F 2)] = 0.038
  • wR(F 2) = 0.113
  • S = 1.26
  • 11090 reflections
  • 763 parameters
  • 12 restraints
  • H atoms treated by a mixture of independent and constrained refinement
  • Δρmax = 0.70 e Å−3
  • Δρmin = −0.45 e Å−3

Data collection: APEX2 (Bruker, 2007 [triangle]); cell refinement: SAINT (Bruker, 2007 [triangle]); data reduction: SAINT; 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]); software used to prepare material for publication: publCIF (Westrip, 2009 [triangle]).

Table 1
Selected geometric parameters (Å, °)
Table 2
Hydrogen-bond geometry (Å, °)

Supplementary Material

Crystal structure: contains datablocks global, I. DOI: 10.1107/S1600536809015098/xu2515sup1.cif

Structure factors: contains datablocks I. DOI: 10.1107/S1600536809015098/xu2515Isup2.hkl

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

Acknowledgments

We thank the University of Malaya for funding this study (FS339/2008A).

supplementary crystallographic information

Experimental

Manganese trifluoroacetate was synthesized in situ by using a procedure slightly different from the reported one (Baillie et al., 1968). Manganese acetate tetrahydrate (0.7 g, 3 mmol) was dissolved in ethanol (100 ml) along with trifluoroacetic acid (0.3 ml, 3.2 mmol). The solution was heated until acetate dissolved completely; commercially available 2,4,6-tris(2-pyridyl)-1,3,5-triazine (0.9 g, 3 mmol) was added. Slow cooling of the solution yielded deep yellow crystals.

Refinement

Carbon-bound H-atoms were placed in calculated positions (C—H 0.95 Å) and were included in the refinement in the riding model approximation, with U(H) set to 1.2U(C). The oxygen-bound H-atom were located in a difference Fourier map, and were refined with a distance restraint of O–H 0.84±0.01 Å; their temperature factors were tied by a factor of 1.5

Figures

Fig. 1.
70% Probability thermal ellipsoid plot of the two independent ion-pairs of [Mn(H2O)2(C18H12N6)(C2F3O2)] [C2F3O2]. Hydrogen atoms are drawn as spheres of arbitrary radius.

Crystal data

[Mn(C2F3O2)(C18H12N6)(H2O)2]C2F3O2F(000) = 5072
Mr = 629.35Dx = 1.728 Mg m3
Monoclinic, C2/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -C 2ycCell parameters from 9826 reflections
a = 31.1179 (4) Åθ = 2.1–28.3°
b = 10.5881 (1) ŵ = 0.65 mm1
c = 32.9673 (4) ÅT = 100 K
β = 117.027 (1)°Triangular block, deep yellow
V = 9675.8 (2) Å30.40 × 0.30 × 0.20 mm
Z = 16

Data collection

Bruker SMART APEX diffractometer11090 independent reflections
Radiation source: fine-focus sealed tube8998 reflections with I > 2σ(I)
graphiteRint = 0.035
ω scansθmax = 27.5°, θmin = 1.4°
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)h = −40→40
Tmin = 0.782, Tmax = 0.882k = −13→13
58407 measured reflectionsl = −42→36

Refinement

Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.038Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.113H atoms treated by a mixture of independent and constrained refinement
S = 1.26w = 1/[σ2(Fo2) + (0.05P)2 + 1P] where P = (Fo2 + 2Fc2)/3
11090 reflections(Δ/σ)max = 0.001
763 parametersΔρmax = 0.70 e Å3
12 restraintsΔρmin = −0.45 e Å3

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

xyzUiso*/Ueq
Mn10.720616 (11)0.77896 (3)0.571168 (11)0.01405 (8)
Mn20.543400 (11)0.73110 (3)0.683854 (11)0.01352 (8)
F10.81794 (5)1.08937 (15)0.54644 (5)0.0348 (4)
F20.85747 (6)1.05565 (19)0.61763 (6)0.0511 (5)
F30.86788 (6)0.93594 (17)0.57115 (9)0.0641 (7)
F40.42111 (5)1.04711 (14)0.64551 (6)0.0350 (4)
F50.38758 (5)0.89407 (16)0.66211 (7)0.0424 (4)
F60.43881 (7)1.0104 (2)0.71532 (6)0.0581 (6)
F70.85946 (5)0.81672 (15)0.66461 (5)0.0315 (3)
F80.91840 (5)0.90901 (15)0.71976 (6)0.0363 (4)
F90.88793 (7)0.74277 (16)0.73215 (6)0.0429 (4)
F100.39983 (5)0.82711 (14)0.57845 (5)0.0302 (3)
F110.34953 (4)0.88917 (13)0.51150 (5)0.0259 (3)
F120.40909 (5)0.76990 (14)0.52039 (5)0.0315 (3)
O10.76515 (5)0.96203 (15)0.58714 (6)0.0216 (3)
O20.79144 (5)0.80310 (14)0.56061 (5)0.0193 (3)
O30.46788 (6)0.75451 (15)0.68873 (6)0.0212 (3)
O40.50553 (5)0.92045 (15)0.67875 (6)0.0213 (3)
O50.80460 (6)0.87181 (18)0.71467 (6)0.0326 (4)
O60.85065 (5)1.04341 (16)0.72582 (6)0.0231 (3)
O70.47236 (6)0.96368 (16)0.56391 (6)0.0280 (4)
O80.40676 (6)1.08581 (15)0.53004 (6)0.0272 (4)
O1w0.75416 (6)0.73125 (15)0.64126 (5)0.0212 (3)
H1w10.7709 (9)0.777 (2)0.6639 (6)0.032*
H1w20.7481 (10)0.6617 (14)0.6497 (8)0.032*
O2w0.68227 (5)0.81939 (16)0.49969 (5)0.0208 (3)
H2w10.6866 (9)0.777 (2)0.4803 (7)0.031*
H2w20.6549 (6)0.854 (2)0.4869 (8)0.031*
O3w0.51060 (5)0.75031 (15)0.61179 (5)0.0175 (3)
H3w10.5102 (9)0.6916 (16)0.5946 (7)0.026*
H3w20.4969 (9)0.8149 (14)0.5963 (7)0.026*
O4w0.57517 (6)0.69922 (16)0.75559 (5)0.0210 (3)
H4w10.5613 (9)0.706 (3)0.7722 (8)0.032*
H4w20.5966 (8)0.643 (2)0.7662 (8)0.032*
N10.66473 (6)0.91189 (16)0.58210 (6)0.0144 (3)
N20.65646 (6)0.66536 (16)0.56512 (6)0.0137 (3)
N30.73037 (6)0.55813 (17)0.55953 (6)0.0155 (4)
N40.58257 (6)0.65776 (17)0.56871 (6)0.0146 (3)
N50.61673 (6)0.46946 (17)0.55619 (6)0.0140 (3)
N60.50663 (6)0.52889 (17)0.56389 (6)0.0151 (3)
N70.52455 (6)0.51015 (16)0.67239 (6)0.0143 (3)
N80.60343 (6)0.61949 (16)0.67885 (6)0.0132 (3)
N90.61090 (6)0.86374 (17)0.69854 (6)0.0144 (3)
N100.63562 (6)0.42548 (16)0.66984 (6)0.0136 (3)
N110.68154 (6)0.61471 (16)0.68407 (6)0.0143 (3)
N120.74802 (6)0.48710 (17)0.66792 (6)0.0153 (3)
C10.66939 (8)1.0355 (2)0.59036 (8)0.0183 (4)
H10.69801.07590.59340.022*
C20.63460 (8)1.1087 (2)0.59474 (8)0.0194 (4)
H20.63931.19680.60030.023*
C30.59305 (8)1.0504 (2)0.59078 (8)0.0200 (4)
H30.56861.09790.59350.024*
C40.58779 (8)0.9217 (2)0.58278 (8)0.0183 (4)
H40.55980.87890.58010.022*
C50.62422 (7)0.85697 (19)0.57883 (7)0.0142 (4)
C60.62073 (7)0.71916 (19)0.57034 (7)0.0140 (4)
C70.58187 (7)0.53387 (19)0.56043 (7)0.0137 (4)
C80.65341 (7)0.53987 (19)0.55900 (7)0.0135 (4)
C90.69506 (7)0.47888 (19)0.55673 (7)0.0138 (4)
C100.69771 (7)0.3489 (2)0.55397 (7)0.0168 (4)
H100.67180.29670.55150.020*
C110.73901 (8)0.2963 (2)0.55483 (8)0.0193 (4)
H110.74210.20740.55320.023*
C120.77551 (8)0.3763 (2)0.55805 (8)0.0203 (4)
H120.80430.34320.55900.024*
C130.76949 (8)0.5061 (2)0.55991 (8)0.0191 (4)
H130.79460.56030.56150.023*
C140.53838 (7)0.4630 (2)0.55499 (7)0.0139 (4)
C150.53145 (7)0.3379 (2)0.54099 (7)0.0158 (4)
H150.55440.29510.53450.019*
C160.49008 (8)0.2768 (2)0.53669 (8)0.0187 (4)
H160.48450.19070.52770.022*
C170.45715 (7)0.3436 (2)0.54574 (7)0.0187 (4)
H170.42850.30420.54300.022*
C180.46683 (7)0.4691 (2)0.55888 (7)0.0175 (4)
H180.44390.51480.56460.021*
C190.79370 (7)0.9131 (2)0.57507 (7)0.0164 (4)
C200.83500 (8)0.9986 (2)0.57766 (9)0.0236 (5)
C210.48447 (8)0.4574 (2)0.67002 (8)0.0186 (4)
H210.46150.51020.67320.022*
C220.47493 (8)0.3288 (2)0.66318 (8)0.0210 (5)
H220.44590.29520.66160.025*
C230.50798 (8)0.2504 (2)0.65867 (8)0.0199 (4)
H230.50220.16230.65400.024*
C240.54979 (7)0.3040 (2)0.66123 (7)0.0167 (4)
H240.57340.25310.65830.020*
C250.55664 (7)0.43257 (19)0.66811 (7)0.0132 (4)
C260.60103 (7)0.49493 (19)0.67221 (7)0.0129 (4)
C270.67488 (7)0.49040 (19)0.67577 (7)0.0133 (4)
C280.64464 (7)0.6745 (2)0.68549 (7)0.0131 (4)
C290.64930 (7)0.81058 (19)0.69692 (7)0.0136 (4)
C300.69187 (7)0.8752 (2)0.70704 (7)0.0159 (4)
H300.71790.83510.70460.019*
C310.69508 (8)1.0001 (2)0.72074 (7)0.0175 (4)
H310.72381.04700.72860.021*
C320.65594 (8)1.0557 (2)0.72280 (8)0.0189 (4)
H320.65741.14130.73210.023*
C330.61434 (8)0.9848 (2)0.71115 (7)0.0174 (4)
H330.58741.02380.71220.021*
C340.71538 (7)0.4187 (2)0.67460 (7)0.0139 (4)
C350.71950 (7)0.2897 (2)0.68192 (8)0.0176 (4)
H350.69540.24410.68590.021*
C360.75962 (8)0.2279 (2)0.68334 (8)0.0211 (5)
H360.76350.13950.68850.025*
C370.79361 (8)0.2975 (2)0.67704 (8)0.0194 (4)
H370.82150.25810.67810.023*
C380.78620 (7)0.4264 (2)0.66917 (7)0.0176 (4)
H380.80950.47370.66440.021*
C390.47129 (7)0.8693 (2)0.68149 (7)0.0166 (4)
C400.42931 (8)0.9569 (2)0.67623 (9)0.0248 (5)
C410.84017 (8)0.9311 (2)0.71703 (7)0.0200 (5)
C420.87668 (8)0.8495 (2)0.70825 (7)0.0188 (4)
C430.42845 (8)0.9852 (2)0.54474 (8)0.0195 (4)
C440.39639 (7)0.8680 (2)0.53872 (8)0.0184 (4)

Atomic displacement parameters (Å2)

U11U22U33U12U13U23
Mn10.01286 (15)0.01297 (16)0.01736 (16)−0.00116 (11)0.00777 (12)0.00032 (12)
Mn20.01176 (15)0.01322 (16)0.01684 (16)0.00182 (11)0.00761 (12)0.00042 (12)
F10.0330 (8)0.0321 (8)0.0386 (9)−0.0065 (6)0.0156 (7)0.0123 (7)
F20.0450 (10)0.0609 (12)0.0347 (9)−0.0361 (9)0.0069 (8)−0.0051 (8)
F30.0386 (9)0.0346 (10)0.145 (2)−0.0024 (8)0.0648 (13)−0.0040 (12)
F40.0285 (7)0.0241 (8)0.0556 (10)0.0101 (6)0.0218 (7)0.0173 (7)
F50.0209 (7)0.0416 (10)0.0715 (12)0.0082 (7)0.0270 (8)0.0209 (9)
F60.0592 (12)0.0725 (14)0.0429 (10)0.0348 (10)0.0235 (9)−0.0124 (10)
F70.0283 (7)0.0452 (9)0.0190 (7)0.0066 (7)0.0090 (6)−0.0082 (6)
F80.0216 (7)0.0384 (9)0.0543 (10)−0.0090 (6)0.0220 (7)−0.0190 (8)
F90.0607 (11)0.0324 (9)0.0480 (10)0.0160 (8)0.0356 (9)0.0190 (8)
F100.0317 (7)0.0330 (8)0.0259 (7)−0.0086 (6)0.0132 (6)0.0049 (6)
F110.0145 (6)0.0263 (7)0.0316 (8)−0.0023 (5)0.0058 (6)−0.0007 (6)
F120.0287 (7)0.0239 (7)0.0409 (9)0.0011 (6)0.0148 (7)−0.0113 (6)
O10.0176 (7)0.0198 (8)0.0307 (9)−0.0006 (6)0.0138 (7)−0.0018 (7)
O20.0185 (7)0.0175 (8)0.0221 (8)−0.0014 (6)0.0095 (6)−0.0010 (6)
O30.0236 (8)0.0174 (8)0.0267 (9)0.0045 (6)0.0150 (7)0.0042 (6)
O40.0155 (7)0.0226 (8)0.0284 (9)0.0011 (6)0.0122 (7)−0.0031 (7)
O50.0254 (9)0.0425 (11)0.0379 (10)−0.0188 (8)0.0215 (8)−0.0205 (9)
O60.0170 (7)0.0219 (8)0.0271 (9)−0.0010 (6)0.0071 (7)−0.0042 (7)
O70.0144 (7)0.0241 (9)0.0419 (10)0.0025 (6)0.0098 (7)0.0115 (8)
O80.0181 (8)0.0176 (8)0.0408 (10)0.0017 (6)0.0090 (7)0.0052 (7)
O1w0.0246 (8)0.0155 (8)0.0189 (8)−0.0056 (6)0.0059 (7)0.0012 (6)
O2w0.0179 (7)0.0260 (9)0.0188 (8)0.0067 (6)0.0086 (6)0.0036 (7)
O3w0.0200 (7)0.0139 (7)0.0177 (8)0.0051 (6)0.0077 (6)0.0013 (6)
O4w0.0237 (8)0.0217 (8)0.0193 (8)0.0076 (6)0.0112 (7)0.0025 (6)
N10.0147 (8)0.0129 (8)0.0159 (9)−0.0017 (6)0.0074 (7)−0.0004 (7)
N20.0137 (8)0.0124 (8)0.0157 (8)−0.0002 (6)0.0073 (7)−0.0001 (7)
N30.0165 (8)0.0151 (9)0.0166 (9)−0.0016 (7)0.0090 (7)−0.0007 (7)
N40.0132 (8)0.0141 (9)0.0170 (9)−0.0008 (6)0.0074 (7)−0.0008 (7)
N50.0122 (8)0.0138 (8)0.0161 (9)−0.0003 (6)0.0066 (7)0.0001 (7)
N60.0129 (8)0.0165 (9)0.0162 (9)−0.0002 (7)0.0069 (7)−0.0006 (7)
N70.0131 (8)0.0147 (8)0.0156 (8)0.0008 (7)0.0070 (7)0.0001 (7)
N80.0123 (8)0.0128 (8)0.0151 (8)−0.0003 (6)0.0067 (7)−0.0001 (7)
N90.0133 (8)0.0144 (8)0.0156 (9)0.0023 (6)0.0067 (7)0.0012 (7)
N100.0117 (8)0.0143 (8)0.0149 (8)0.0008 (6)0.0060 (7)0.0011 (7)
N110.0129 (8)0.0135 (8)0.0172 (9)−0.0001 (6)0.0074 (7)0.0012 (7)
N120.0127 (8)0.0155 (9)0.0182 (9)0.0006 (7)0.0076 (7)0.0013 (7)
C10.0174 (10)0.0141 (10)0.0237 (11)−0.0020 (8)0.0097 (9)0.0011 (8)
C20.0255 (11)0.0110 (10)0.0227 (11)−0.0003 (8)0.0119 (9)−0.0009 (8)
C30.0211 (10)0.0173 (11)0.0246 (11)0.0025 (8)0.0130 (9)−0.0007 (9)
C40.0180 (10)0.0165 (10)0.0242 (11)0.0001 (8)0.0129 (9)0.0003 (9)
C50.0151 (9)0.0138 (10)0.0139 (10)−0.0003 (8)0.0068 (8)0.0006 (8)
C60.0153 (9)0.0132 (10)0.0132 (9)−0.0015 (7)0.0062 (8)−0.0010 (8)
C70.0148 (9)0.0137 (10)0.0121 (9)0.0001 (7)0.0058 (8)0.0002 (7)
C80.0152 (9)0.0130 (10)0.0114 (9)−0.0010 (7)0.0053 (8)0.0004 (7)
C90.0134 (9)0.0151 (10)0.0141 (9)−0.0008 (7)0.0073 (8)−0.0005 (8)
C100.0165 (10)0.0164 (10)0.0189 (10)−0.0029 (8)0.0092 (8)−0.0019 (8)
C110.0214 (11)0.0141 (10)0.0257 (12)−0.0004 (8)0.0135 (9)−0.0017 (9)
C120.0186 (10)0.0192 (11)0.0278 (12)0.0028 (8)0.0146 (9)−0.0002 (9)
C130.0161 (10)0.0195 (11)0.0259 (11)−0.0013 (8)0.0131 (9)0.0011 (9)
C140.0126 (9)0.0153 (10)0.0136 (9)0.0000 (7)0.0060 (7)0.0020 (8)
C150.0139 (9)0.0159 (10)0.0185 (10)0.0006 (8)0.0081 (8)0.0003 (8)
C160.0188 (10)0.0149 (10)0.0210 (11)−0.0035 (8)0.0079 (9)−0.0004 (8)
C170.0127 (9)0.0207 (11)0.0208 (11)−0.0026 (8)0.0061 (8)0.0009 (9)
C180.0133 (9)0.0201 (11)0.0195 (10)−0.0006 (8)0.0079 (8)0.0008 (8)
C190.0122 (9)0.0180 (10)0.0160 (10)−0.0020 (8)0.0038 (8)0.0022 (8)
C200.0156 (10)0.0212 (11)0.0335 (13)−0.0028 (9)0.0108 (9)0.0019 (10)
C210.0147 (9)0.0199 (11)0.0242 (11)0.0009 (8)0.0116 (9)0.0010 (9)
C220.0161 (10)0.0206 (11)0.0287 (12)−0.0043 (8)0.0123 (9)−0.0010 (9)
C230.0203 (11)0.0148 (10)0.0255 (12)−0.0027 (8)0.0113 (9)−0.0010 (9)
C240.0151 (9)0.0154 (10)0.0202 (11)0.0023 (8)0.0088 (8)0.0009 (8)
C250.0124 (9)0.0148 (10)0.0133 (9)0.0007 (7)0.0065 (7)0.0012 (8)
C260.0124 (9)0.0143 (10)0.0114 (9)0.0018 (7)0.0047 (7)0.0021 (7)
C270.0128 (9)0.0140 (10)0.0133 (9)0.0013 (7)0.0061 (8)0.0020 (7)
C280.0119 (9)0.0141 (10)0.0122 (9)0.0011 (7)0.0046 (7)0.0022 (7)
C290.0136 (9)0.0134 (10)0.0140 (10)0.0008 (7)0.0064 (8)0.0012 (8)
C300.0131 (9)0.0167 (10)0.0183 (10)0.0017 (8)0.0074 (8)0.0024 (8)
C310.0159 (9)0.0166 (10)0.0203 (11)−0.0033 (8)0.0085 (8)0.0007 (8)
C320.0227 (11)0.0120 (10)0.0223 (11)−0.0006 (8)0.0105 (9)−0.0001 (8)
C330.0174 (10)0.0154 (10)0.0216 (11)0.0016 (8)0.0109 (9)−0.0004 (8)
C340.0114 (9)0.0161 (10)0.0134 (9)0.0003 (7)0.0051 (7)−0.0008 (8)
C350.0136 (9)0.0171 (11)0.0236 (11)0.0001 (8)0.0097 (8)0.0012 (8)
C360.0202 (10)0.0164 (10)0.0285 (12)0.0043 (8)0.0127 (9)0.0032 (9)
C370.0150 (10)0.0208 (11)0.0239 (11)0.0044 (8)0.0102 (9)0.0005 (9)
C380.0129 (9)0.0214 (11)0.0198 (11)0.0011 (8)0.0086 (8)0.0022 (9)
C390.0162 (9)0.0196 (11)0.0148 (10)0.0041 (8)0.0079 (8)−0.0002 (8)
C400.0227 (11)0.0238 (12)0.0330 (13)0.0066 (9)0.0172 (10)0.0054 (10)
C410.0166 (10)0.0271 (12)0.0156 (10)−0.0036 (9)0.0068 (8)−0.0060 (9)
C420.0188 (10)0.0203 (11)0.0181 (11)−0.0015 (8)0.0092 (9)−0.0007 (8)
C430.0181 (10)0.0186 (11)0.0226 (11)−0.0009 (8)0.0098 (9)0.0029 (9)
C440.0163 (10)0.0183 (11)0.0210 (11)0.0010 (8)0.0087 (9)−0.0006 (9)

Geometric parameters (Å, °)

Mn1—O12.301 (2)N11—C281.330 (3)
Mn1—O22.396 (2)N11—C271.341 (3)
Mn1—O1w2.119 (2)N12—C381.335 (3)
Mn1—O2w2.146 (2)N12—C341.345 (3)
Mn1—N12.389 (2)C1—C21.391 (3)
Mn1—N22.261 (2)C1—H10.9500
Mn1—N32.411 (2)C2—C31.384 (3)
Mn2—O32.440 (2)C2—H20.9500
Mn2—O42.293 (2)C3—C41.383 (3)
Mn2—O3w2.127 (2)C3—H30.9500
Mn2—O4w2.135 (2)C4—C51.380 (3)
Mn2—N72.400 (2)C4—H40.9500
Mn2—N82.279 (2)C5—C61.480 (3)
Mn2—N92.386 (2)C7—C141.485 (3)
F1—C201.330 (3)C8—C91.480 (3)
F2—C201.324 (3)C9—C101.384 (3)
F3—C201.316 (3)C10—C111.389 (3)
F4—C401.330 (3)C10—H100.9500
F5—C401.340 (3)C11—C121.382 (3)
F6—C401.312 (3)C11—H110.9500
F7—C421.333 (3)C12—C131.392 (3)
F8—C421.334 (3)C12—H120.9500
F9—C421.330 (3)C13—H130.9500
F10—C441.337 (3)C14—C151.386 (3)
F11—C441.339 (2)C15—C161.389 (3)
F12—C441.348 (3)C15—H150.9500
O1—C191.240 (3)C16—C171.384 (3)
O2—C191.248 (3)C16—H160.9500
O3—C391.252 (3)C17—C181.388 (3)
O4—C391.235 (3)C17—H170.9500
O5—C411.244 (3)C18—H180.9500
O6—C411.232 (3)C19—C201.542 (3)
O7—C431.238 (3)C21—C221.390 (3)
O8—C431.236 (3)C21—H210.9500
O1w—H1w10.84 (3)C22—C231.381 (3)
O1w—H1w20.84 (3)C22—H220.9500
O2w—H2w10.84 (3)C23—C241.387 (3)
O2w—H2w20.84 (3)C23—H230.9500
O3w—H3w10.84 (3)C24—C251.380 (3)
O3w—H3w20.84 (3)C24—H240.9500
O4w—H4w10.84 (3)C25—C261.481 (3)
O4w—H4w20.84 (3)C27—C341.486 (3)
N1—C11.332 (3)C28—C291.479 (3)
N1—C51.347 (3)C29—C301.390 (3)
N2—C61.328 (3)C30—C311.387 (3)
N2—C81.341 (3)C30—H300.9500
N3—C131.331 (3)C31—C321.382 (3)
N3—C91.352 (3)C31—H310.9500
N4—C61.333 (3)C32—C331.391 (3)
N4—C71.338 (3)C32—H320.9500
N5—C81.331 (3)C33—H330.9500
N5—C71.341 (3)C34—C351.384 (3)
N6—C181.333 (3)C35—C361.391 (3)
N6—C141.346 (3)C35—H350.9500
N7—C211.336 (3)C36—C371.380 (3)
N7—C251.349 (3)C36—H360.9500
N8—C261.333 (3)C37—C381.388 (3)
N8—C281.333 (3)C37—H370.9500
N9—C331.336 (3)C38—H380.9500
N9—C291.344 (3)C39—C401.546 (3)
N10—C261.335 (3)C41—C421.556 (3)
N10—C271.337 (3)C43—C441.548 (3)
O1w—Mn1—O2w175.89 (6)C12—C11—H11120.8
O1w—Mn1—N286.97 (6)C10—C11—H11120.8
O2w—Mn1—N288.92 (6)C11—C12—C13119.1 (2)
O1w—Mn1—O190.24 (6)C11—C12—H12120.4
O2w—Mn1—O193.43 (6)C13—C12—H12120.4
N2—Mn1—O1152.20 (6)N3—C13—C12123.3 (2)
O1w—Mn1—N190.44 (6)N3—C13—H13118.4
O2w—Mn1—N188.19 (6)C12—C13—H13118.4
N1—Mn1—N269.67 (6)N6—C14—C15123.30 (19)
O1—Mn1—N182.71 (6)N6—C14—C7115.48 (18)
O1w—Mn1—O298.86 (6)C15—C14—C7121.21 (18)
O2w—Mn1—O284.74 (6)C14—C15—C16118.39 (19)
N2—Mn1—O2151.37 (6)C14—C15—H15120.8
O1—Mn1—O256.30 (5)C16—C15—H15120.8
N1—Mn1—O2137.72 (6)C17—C16—C15118.9 (2)
O1w—Mn1—N384.67 (6)C17—C16—H16120.6
O2w—Mn1—N393.79 (6)C15—C16—H16120.6
N1—Mn1—N3138.46 (6)C16—C17—C18118.6 (2)
N2—Mn1—N368.89 (6)C16—C17—H17120.7
O1—Mn1—N3138.36 (6)C18—C17—H17120.7
O2—Mn1—N383.67 (6)N6—C18—C17123.5 (2)
O3w—Mn2—O4w176.32 (7)N6—C18—H18118.3
O3w—Mn2—N887.81 (6)C17—C18—H18118.3
O4w—Mn2—N890.92 (6)O1—C19—O2126.0 (2)
O3w—Mn2—O482.22 (6)O1—C19—C20115.96 (19)
O4w—Mn2—O4100.56 (6)O2—C19—C20118.01 (19)
N8—Mn2—O4149.21 (6)F3—C20—F2107.1 (2)
O3w—Mn2—N995.84 (6)F3—C20—F1107.7 (2)
O4w—Mn2—N986.93 (6)F2—C20—F1106.6 (2)
N7—Mn2—N868.46 (6)F3—C20—C19112.7 (2)
N7—Mn2—N9137.33 (6)F2—C20—C19111.9 (2)
N8—Mn2—N969.20 (6)F1—C20—C19110.60 (18)
O4—Mn2—N982.87 (6)N7—C21—C22122.9 (2)
O3w—Mn2—N787.62 (6)N7—C21—H21118.5
O4w—Mn2—N788.70 (6)C22—C21—H21118.5
O4—Mn2—N7139.49 (6)C23—C22—C21119.4 (2)
O3w—Mn2—O394.37 (6)C23—C22—H22120.3
O4w—Mn2—O385.30 (6)C21—C22—H22120.3
N8—Mn2—O3154.58 (6)C22—C23—C24118.1 (2)
O4—Mn2—O355.78 (5)C22—C23—H23120.9
N9—Mn2—O3135.41 (6)C24—C23—H23120.9
N7—Mn2—O386.31 (6)C25—C24—C23119.0 (2)
C19—O1—Mn191.12 (13)C25—C24—H24120.5
C19—O2—Mn186.56 (12)C23—C24—H24120.5
C39—O3—Mn285.32 (12)N7—C25—C24123.45 (19)
C39—O4—Mn292.45 (13)N7—C25—C26115.02 (18)
Mn1—O1w—H1w1129.2 (17)C24—C25—C26121.51 (18)
Mn1—O1w—H1w2119.8 (17)N8—C26—N10124.61 (18)
H1w1—O1w—H1w2110.4 (16)N8—C26—C25115.88 (17)
Mn1—O2w—H2w1121.8 (17)N10—C26—C25119.51 (18)
Mn1—O2w—H2w2124.5 (17)N10—C27—N11125.50 (18)
H2w1—O2w—H2w2109.2 (15)N10—C27—C34117.58 (18)
Mn2—O3w—H3w1122.4 (16)N11—C27—C34116.89 (17)
Mn2—O3w—H3w2127.4 (16)N11—C28—N8124.55 (19)
H3w1—O3w—H3w2110.1 (15)N11—C28—C29119.10 (18)
Mn2—O4w—H4w1126.3 (18)N8—C28—C29116.30 (17)
Mn2—O4w—H4w2116.9 (17)N9—C29—C30123.49 (19)
H4w1—O4w—H4w2109.6 (15)N9—C29—C28115.60 (18)
C1—N1—C5116.85 (18)C30—C29—C28120.85 (18)
C1—N1—Mn1126.24 (14)C31—C30—C29117.87 (19)
C5—N1—Mn1116.90 (13)C31—C30—H30121.1
C6—N2—C8116.00 (18)C29—C30—H30121.1
C6—N2—Mn1121.20 (14)C32—C31—C30119.18 (19)
C8—N2—Mn1122.67 (13)C32—C31—H31120.4
C13—N3—C9117.09 (18)C30—C31—H31120.4
C13—N3—Mn1125.48 (14)C31—C32—C33119.1 (2)
C9—N3—Mn1117.11 (13)C31—C32—H32120.4
C6—N4—C7114.69 (17)C33—C32—H32120.4
C8—N5—C7114.63 (18)N9—C33—C32122.46 (19)
C18—N6—C14117.34 (18)N9—C33—H33118.8
C21—N7—C25117.08 (18)C32—C33—H33118.8
C21—N7—Mn2124.84 (14)N12—C34—C35122.91 (19)
C25—N7—Mn2118.08 (13)N12—C34—C27116.23 (18)
C26—N8—C28115.94 (17)C35—C34—C27120.82 (18)
C26—N8—Mn2122.56 (13)C34—C35—C36118.7 (2)
C28—N8—Mn2121.36 (14)C34—C35—H35120.6
C33—N9—C29117.85 (18)C36—C35—H35120.6
C33—N9—Mn2124.48 (14)C37—C36—C35118.8 (2)
C29—N9—Mn2117.52 (14)C37—C36—H36120.6
C26—N10—C27114.58 (18)C35—C36—H36120.6
C28—N11—C27114.76 (17)C36—C37—C38118.6 (2)
C38—N12—C34117.62 (19)C36—C37—H37120.7
N1—C1—C2123.4 (2)C38—C37—H37120.7
N1—C1—H1118.3N12—C38—C37123.3 (2)
C2—C1—H1118.3N12—C38—H38118.3
C3—C2—C1118.7 (2)C37—C38—H38118.3
C3—C2—H2120.7O4—C39—O3126.2 (2)
C1—C2—H2120.7O4—C39—C40116.2 (2)
C4—C3—C2118.8 (2)O3—C39—C40117.59 (19)
C4—C3—H3120.6F6—C40—F4108.5 (2)
C2—C3—H3120.6F6—C40—F5107.8 (2)
C5—C4—C3118.4 (2)F4—C40—F5105.76 (19)
C5—C4—H4120.8F6—C40—C39110.3 (2)
C3—C4—H4120.8F4—C40—C39112.11 (19)
N1—C5—C4123.83 (19)F5—C40—C39112.1 (2)
N1—C5—C6115.22 (18)O6—C41—O5129.4 (2)
C4—C5—C6120.96 (18)O6—C41—C42116.24 (19)
N2—C6—N4124.64 (19)O5—C41—C42114.4 (2)
N2—C6—C5116.96 (18)F9—C42—F7106.66 (19)
N4—C6—C5118.40 (18)F9—C42—F8105.82 (19)
N4—C7—N5125.51 (19)F7—C42—F8106.99 (18)
N4—C7—C14116.71 (18)F9—C42—C41112.29 (18)
N5—C7—C14117.78 (18)F7—C42—C41112.10 (18)
N5—C8—N2124.42 (19)F8—C42—C41112.55 (18)
N5—C8—C9119.68 (18)O8—C43—O7129.6 (2)
N2—C8—C9115.87 (18)O8—C43—C44115.82 (19)
N3—C9—C10123.41 (19)O7—C43—C44114.54 (19)
N3—C9—C8115.40 (18)F10—C44—F11106.79 (17)
C10—C9—C8121.13 (18)F10—C44—F12106.31 (18)
C9—C10—C11118.67 (19)F11—C44—F12106.29 (18)
C9—C10—H10120.7F10—C44—C43111.95 (18)
C11—C10—H10120.7F11—C44—C43113.18 (18)
C12—C11—C10118.4 (2)F12—C44—C43111.86 (18)
O1w—Mn1—O1—C19100.41 (13)C7—N5—C8—N2−0.6 (3)
O2w—Mn1—O1—C19−81.45 (13)C7—N5—C8—C9177.49 (18)
N2—Mn1—O1—C19−175.64 (14)C6—N2—C8—N52.7 (3)
N1—Mn1—O1—C19−169.19 (13)Mn1—N2—C8—N5178.60 (15)
O2—Mn1—O1—C19−0.09 (12)C6—N2—C8—C9−175.49 (17)
N3—Mn1—O1—C1918.16 (17)Mn1—N2—C8—C90.4 (2)
O1w—Mn1—O2—C19−84.24 (13)C13—N3—C9—C10−0.5 (3)
O2w—Mn1—O2—C1997.77 (13)Mn1—N3—C9—C10−174.35 (16)
N2—Mn1—O2—C19175.76 (13)C13—N3—C9—C8176.72 (18)
O1—Mn1—O2—C190.09 (12)Mn1—N3—C9—C82.9 (2)
N1—Mn1—O2—C1916.29 (16)N5—C8—C9—N3179.52 (18)
N3—Mn1—O2—C19−167.82 (13)N2—C8—C9—N3−2.2 (3)
O3w—Mn2—O3—C39−74.81 (13)N5—C8—C9—C10−3.2 (3)
O4w—Mn2—O3—C39108.87 (13)N2—C8—C9—C10175.05 (19)
N8—Mn2—O3—C39−168.92 (14)N3—C9—C10—C111.1 (3)
O4—Mn2—O3—C392.71 (12)C8—C9—C10—C11−175.97 (19)
N9—Mn2—O3—C3928.07 (16)C9—C10—C11—C12−0.5 (3)
N7—Mn2—O3—C39−162.13 (13)C10—C11—C12—C13−0.5 (3)
O3w—Mn2—O4—C3997.98 (13)C9—N3—C13—C12−0.7 (3)
O4w—Mn2—O4—C39−79.58 (13)Mn1—N3—C13—C12172.63 (17)
N8—Mn2—O4—C39170.25 (13)C11—C12—C13—N31.2 (4)
N9—Mn2—O4—C39−165.10 (13)C18—N6—C14—C150.1 (3)
N7—Mn2—O4—C3920.95 (17)C18—N6—C14—C7179.21 (18)
O3—Mn2—O4—C39−2.74 (12)N4—C7—C14—N6−6.9 (3)
O1w—Mn1—N1—C193.77 (18)N5—C7—C14—N6173.81 (18)
O2w—Mn1—N1—C1−90.11 (18)N4—C7—C14—C15172.19 (19)
N2—Mn1—N1—C1−179.62 (19)N5—C7—C14—C15−7.1 (3)
O1—Mn1—N1—C13.58 (17)N6—C14—C15—C16−1.2 (3)
O2—Mn1—N1—C1−9.9 (2)C7—C14—C15—C16179.82 (19)
N3—Mn1—N1—C1176.22 (16)C14—C15—C16—C171.1 (3)
O1w—Mn1—N1—C5−87.45 (15)C15—C16—C17—C18−0.1 (3)
O2w—Mn1—N1—C588.67 (15)C14—N6—C18—C170.9 (3)
N2—Mn1—N1—C5−0.85 (14)C16—C17—C18—N6−0.9 (3)
O1—Mn1—N1—C5−177.64 (15)Mn1—O1—C19—O20.2 (2)
O2—Mn1—N1—C5168.83 (13)Mn1—O1—C19—C20179.06 (17)
N3—Mn1—N1—C5−5.01 (19)Mn1—O2—C19—O1−0.2 (2)
O1w—Mn1—N2—C691.00 (16)Mn1—O2—C19—C20−179.03 (18)
O2w—Mn1—N2—C6−89.06 (16)O1—C19—C20—F3170.2 (2)
O1—Mn1—N2—C66.2 (2)O2—C19—C20—F3−10.8 (3)
N1—Mn1—N2—C6−0.59 (15)O1—C19—C20—F249.5 (3)
O2—Mn1—N2—C6−166.02 (14)O2—C19—C20—F2−131.5 (2)
N3—Mn1—N2—C6176.46 (17)O1—C19—C20—F1−69.1 (3)
O1w—Mn1—N2—C8−84.72 (16)O2—C19—C20—F1109.8 (2)
O2w—Mn1—N2—C895.22 (16)C25—N7—C21—C22−0.4 (3)
O1—Mn1—N2—C8−169.47 (14)Mn2—N7—C21—C22179.78 (17)
N1—Mn1—N2—C8−176.31 (17)N7—C21—C22—C230.2 (4)
O2—Mn1—N2—C818.3 (2)C21—C22—C23—C240.0 (3)
N3—Mn1—N2—C80.74 (15)C22—C23—C24—C250.0 (3)
O1w—Mn1—N3—C13−86.45 (18)C21—N7—C25—C240.4 (3)
O2w—Mn1—N3—C1397.38 (18)Mn2—N7—C25—C24−179.75 (16)
N2—Mn1—N3—C13−175.25 (19)C21—N7—C25—C26−178.43 (18)
O1—Mn1—N3—C13−2.1 (2)Mn2—N7—C25—C261.4 (2)
N1—Mn1—N3—C13−171.07 (16)C23—C24—C25—N7−0.2 (3)
O2—Mn1—N3—C1313.10 (17)C23—C24—C25—C26178.58 (19)
C19—Mn1—N3—C136.95 (19)C28—N8—C26—N10−3.1 (3)
O1w—Mn1—N3—C986.84 (15)Mn2—N8—C26—N10−178.80 (15)
O2w—Mn1—N3—C9−89.33 (15)C28—N8—C26—C25175.82 (17)
N2—Mn1—N3—C9−1.96 (14)Mn2—N8—C26—C250.1 (2)
O1—Mn1—N3—C9171.19 (13)C27—N10—C26—N81.5 (3)
N1—Mn1—N3—C92.22 (19)C27—N10—C26—C25−177.44 (18)
O2—Mn1—N3—C9−173.61 (15)N7—C25—C26—N8−1.0 (3)
C19—Mn1—N3—C9−179.75 (14)C24—C25—C26—N8−179.91 (19)
O3w—Mn2—N7—C21−92.60 (17)N7—C25—C26—N10177.98 (18)
O4w—Mn2—N7—C2187.32 (17)C24—C25—C26—N10−0.9 (3)
N8—Mn2—N7—C21178.82 (19)C26—N10—C27—N110.8 (3)
O4—Mn2—N7—C21−17.5 (2)C26—N10—C27—C34178.67 (17)
N9—Mn2—N7—C21171.37 (15)C28—N11—C27—N10−1.1 (3)
O3—Mn2—N7—C211.95 (17)C28—N11—C27—C34−179.02 (17)
O3w—Mn2—N7—C2587.61 (15)C27—N11—C28—N8−0.8 (3)
O4w—Mn2—N7—C25−92.48 (15)C27—N11—C28—C29176.68 (18)
N8—Mn2—N7—C25−0.98 (14)C26—N8—C28—N112.7 (3)
O4—Mn2—N7—C25162.70 (13)Mn2—N8—C28—N11178.47 (15)
N9—Mn2—N7—C25−8.42 (19)C26—N8—C28—C29−174.77 (17)
O3—Mn2—N7—C25−177.85 (15)Mn2—N8—C28—C291.0 (2)
O3w—Mn2—N8—C26−87.89 (16)C33—N9—C29—C30−0.9 (3)
O4w—Mn2—N8—C2688.65 (16)Mn2—N9—C29—C30−176.60 (16)
O4—Mn2—N8—C26−158.70 (14)C33—N9—C29—C28176.44 (18)
N9—Mn2—N8—C26175.02 (17)Mn2—N9—C29—C280.7 (2)
N7—Mn2—N8—C260.41 (15)N11—C28—C29—N9−178.75 (18)
O3—Mn2—N8—C267.7 (2)N8—C28—C29—N9−1.1 (3)
O3w—Mn2—N8—C2896.66 (16)N11—C28—C29—C30−1.3 (3)
O4w—Mn2—N8—C28−86.80 (16)N8—C28—C29—C30176.31 (19)
O4—Mn2—N8—C2825.8 (2)N9—C29—C30—C311.9 (3)
N9—Mn2—N8—C28−0.43 (15)C28—C29—C30—C31−175.32 (19)
N7—Mn2—N8—C28−175.04 (17)C29—C30—C31—C32−1.4 (3)
O3—Mn2—N8—C28−167.76 (14)C30—C31—C32—C330.1 (3)
O3w—Mn2—N9—C3398.99 (17)C29—N9—C33—C32−0.5 (3)
O4w—Mn2—N9—C33−83.44 (17)Mn2—N9—C33—C32174.84 (16)
N8—Mn2—N9—C33−175.60 (18)C31—C32—C33—N90.9 (3)
O4—Mn2—N9—C3317.61 (17)C38—N12—C34—C35−1.0 (3)
N7—Mn2—N9—C33−168.19 (15)C38—N12—C34—C27176.44 (18)
O3—Mn2—N9—C33−3.3 (2)N10—C27—C34—N12162.14 (18)
O3w—Mn2—N9—C29−85.62 (15)N11—C27—C34—N12−19.8 (3)
O4w—Mn2—N9—C2991.94 (15)N10—C27—C34—C35−20.4 (3)
N8—Mn2—N9—C29−0.21 (14)N11—C27—C34—C35157.7 (2)
O4—Mn2—N9—C29−167.00 (15)N12—C34—C35—C361.3 (3)
N7—Mn2—N9—C297.20 (19)C27—C34—C35—C36−176.0 (2)
O3—Mn2—N9—C29172.08 (13)C34—C35—C36—C37−0.5 (3)
C5—N1—C1—C2−1.3 (3)C35—C36—C37—C38−0.5 (3)
Mn1—N1—C1—C2177.52 (16)C34—N12—C38—C37−0.1 (3)
N1—C1—C2—C30.6 (3)C36—C37—C38—N120.8 (3)
C1—C2—C3—C40.2 (3)Mn2—O4—C39—O35.5 (2)
C2—C3—C4—C5−0.3 (3)Mn2—O4—C39—C40−175.65 (17)
C1—N1—C5—C41.1 (3)Mn2—O3—C39—O4−5.2 (2)
Mn1—N1—C5—C4−177.78 (16)Mn2—O3—C39—C40175.99 (18)
C1—N1—C5—C6−179.11 (18)O4—C39—C40—F6−84.0 (3)
Mn1—N1—C5—C62.0 (2)O3—C39—C40—F694.9 (3)
C3—C4—C5—N1−0.3 (3)O4—C39—C40—F437.0 (3)
C3—C4—C5—C6179.9 (2)O3—C39—C40—F4−144.0 (2)
C8—N2—C6—N4−1.8 (3)O4—C39—C40—F5155.8 (2)
Mn1—N2—C6—N4−177.75 (15)O3—C39—C40—F5−25.2 (3)
C8—N2—C6—C5177.83 (18)O6—C41—C42—F9130.8 (2)
Mn1—N2—C6—C51.8 (2)O5—C41—C42—F9−48.3 (3)
C7—N4—C6—N2−1.1 (3)O6—C41—C42—F7−109.1 (2)
C7—N4—C6—C5179.33 (18)O5—C41—C42—F771.8 (3)
N1—C5—C6—N2−2.5 (3)O6—C41—C42—F811.5 (3)
C4—C5—C6—N2177.27 (19)O5—C41—C42—F8−167.6 (2)
N1—C5—C6—N4177.10 (18)O8—C43—C44—F10−110.1 (2)
C4—C5—C6—N4−3.1 (3)O7—C43—C44—F1069.7 (3)
C6—N4—C7—N53.5 (3)O8—C43—C44—F1110.7 (3)
C6—N4—C7—C14−175.73 (17)O7—C43—C44—F11−169.6 (2)
C8—N5—C7—N4−2.7 (3)O8—C43—C44—F12130.7 (2)
C8—N5—C7—C14176.52 (17)O7—C43—C44—F12−49.5 (3)

Hydrogen-bond geometry (Å, °)

D—H···AD—HH···AD···AD—H···A
O1w—H1w1···O50.84 (3)1.82 (3)2.661 (2)176 (3)
O1w—H1w2···N120.84 (3)1.94 (3)2.765 (2)166 (3)
O2w—H2w1···O2i0.84 (3)1.96 (3)2.789 (2)169 (3)
O2w—H2w2···O8ii0.84 (3)1.85 (3)2.679 (2)167 (3)
O3w—H3w1···N60.84 (3)1.98 (3)2.798 (2)167 (2)
O3w—H3w2···O70.84 (3)1.86 (3)2.703 (2)175 (3)
O4w—H4w1···O3iii0.84 (3)1.95 (3)2.782 (2)170 (3)
O4w—H4w2···O6iv0.84 (3)1.87 (3)2.672 (2)160 (2)

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

Footnotes

Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: XU2515).

References

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