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The centrosymmetric crystal structure pentapotassium dicitrato(4-)­manganate(III) pentahydrate, K5[Mn(C6H4O7)2]·5H2O, has two independent anions, both of which lie at inversion centers in the triclinic unit cell. The Mn atoms are O,O',O''-chelated by the citrate entity and the six O atoms surrounding each Mn atom constitute an octahedron. The K atoms interact with the anions and the water mol­ecules, leading to the formation of a network structure that also features extensive hydrogen bonding.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536803016271/bt6312sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536803016271/bt6312Isup2.hkl
Contains datablock I

CCDC reference: 221655

Key indicators

  • Single-crystal X-ray study
  • T = 298 K
  • Mean [sigma](C-C) = 0.007 Å
  • R factor = 0.062
  • wR factor = 0.161
  • Data-to-parameter ratio = 12.4

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry


Amber Alert Alert Level B:
PLAT_420 Alert B D-H Without Acceptor O1W - H1W1 ... ? PLAT_420 Alert B D-H Without Acceptor O4W - H4W2 ... ?
Yellow Alert Alert Level C:
PLAT_710 Alert C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 179 O4W -K4 -O13 -C12 66.00 1.50 1.555 1.555 1.555 1.555 PLAT_710 Alert C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 186 O4W -K4 -O13 -K3 -52.00 1.00 1.555 1.555 1.555 2.667 PLAT_710 Alert C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 193 O4W -K4 -O13 -K4 -139.00 1.00 1.555 1.555 1.555 2.667 PLAT_710 Alert C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 200 O4W -K4 -O13 -K3 45.00 1.00 1.555 1.555 1.555 1.655 PLAT_710 Alert C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 215 O13 -K4 -O4W -K5 -8.00 1.00 1.555 1.555 1.555 1.655
0 Alert Level A = Potentially serious problem
2 Alert Level B = Potential problem
5 Alert Level C = Please check

Computing details top

Data collection: SMART (Bruker, 2001); cell refinement: SAINT (Bruker, 2001); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPII (Johnson, 1976); software used to prepare material for publication: SHELXL97.

Pentapotassium dicitrato(4-)manganate(III) pentahydrate top
Crystal data top
K5[Mn(C6H4O7)2]·5H2OZ = 2
Mr = 716.70F(000) = 724
Triclinic, P1Dx = 1.984 Mg m3
a = 6.8304 (4) ÅMo Kα radiation, λ = 0.71073 Å
b = 9.2270 (5) ÅCell parameters from 3636 reflections
c = 20.197 (1) Åθ = 2.3–28.3°
α = 78.294 (1)°µ = 1.51 mm1
β = 82.734 (1)°T = 298 K
γ = 74.892 (1)°Plate, brown
V = 1199.7 (1) Å30.19 × 0.19 × 0.04 mm
Data collection top
Bruker APEX area-detector
diffractometer
4168 independent reflections
Radiation source: fine-focus sealed tube3444 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.024
φ and ω scansθmax = 25.0°, θmin = 1.0°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
h = 88
Tmin = 0.711, Tmax = 0.942k = 108
7084 measured reflectionsl = 2422
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.062Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.161H-atom parameters constrained
S = 1.15 w = 1/[σ2(Fo2) + (0.0736P)2 + 0.8327P]
where P = (Fo2 + 2Fc2)/3
4168 reflections(Δ/σ)max = 0.001
337 parametersΔρmax = 0.68 e Å3
0 restraintsΔρmin = 0.53 e Å3
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Mn10.50000.50000.50000.0125 (3)
Mn20.50001.00001.00000.0128 (3)
K10.0148 (2)0.2456 (1)0.48527 (6)0.0246 (3)
K20.6141 (2)0.1263 (1)0.41473 (6)0.0299 (3)
K30.0223 (2)0.7351 (1)0.99095 (6)0.0230 (3)
K40.6042 (2)0.6350 (1)0.91827 (6)0.0248 (3)
K50.0623 (2)0.7180 (2)0.74286 (7)0.0339 (4)
O10.3467 (5)0.3396 (4)0.5165 (2)0.020 (1)
O20.2684 (5)0.1699 (4)0.6034 (2)0.026 (1)
O30.3165 (5)0.5940 (4)0.5845 (2)0.019 (1)
O40.3129 (5)0.6274 (4)0.6901 (2)0.025 (1)
O50.6660 (4)0.3660 (4)0.5646 (2)0.016 (1)
O60.7124 (6)0.0267 (4)0.5438 (2)0.029 (1)
O70.9521 (6)0.0674 (5)0.6161 (2)0.037 (1)
O80.3637 (5)0.8303 (4)1.0157 (2)0.021 (1)
O90.2892 (5)0.6596 (4)1.1023 (2)0.024 (1)
O100.2946 (5)1.0862 (4)1.0850 (2)0.021 (1)
O110.1263 (5)1.0541 (4)1.1858 (2)0.030 (1)
O120.6667 (5)0.8751 (4)1.0664 (2)0.015 (1)
O130.7256 (6)0.5305 (4)1.0450 (2)0.029 (1)
O140.9684 (5)0.4361 (5)1.1155 (2)0.033 (1)
O1w0.1989 (8)0.4192 (6)0.3745 (2)0.057 (1)
O2w0.1306 (7)0.5843 (6)0.2419 (2)0.046 (1)
O3w0.2448 (6)0.8773 (5)0.8755 (2)0.035 (1)
O4w0.5237 (6)0.7440 (6)0.7708 (3)0.062 (2)
O5w0.1177 (8)0.1365 (6)0.7393 (2)0.057 (2)
C10.3738 (7)0.2580 (6)0.5757 (3)0.019 (1)
C20.5443 (7)0.2830 (6)0.6125 (2)0.015 (1)
C30.4487 (7)0.3755 (5)0.6692 (2)0.017 (1)
C40.3506 (7)0.5431 (6)0.6462 (2)0.016 (1)
C50.6788 (8)0.1327 (6)0.6445 (3)0.021 (1)
C60.7889 (7)0.0233 (6)0.5972 (3)0.020 (1)
C70.3925 (7)0.7478 (6)1.0758 (2)0.016 (1)
C80.5535 (7)0.7823 (6)1.1133 (2)0.016 (1)
C90.4351 (7)0.8705 (6)1.1688 (2)0.019 (1)
C100.2750 (7)1.0141 (6)1.1448 (3)0.017 (1)
C110.6965 (8)0.6359 (6)1.1459 (3)0.021 (1)
C120.8065 (7)0.5261 (6)1.0985 (2)0.019 (1)
H1w10.30110.32040.38240.068*
H1w20.22450.47870.40600.068*
H2w10.19690.59120.19590.055*
H2w20.19880.48300.26650.055*
H3w10.25310.97900.87820.042*
H3w20.20120.87380.83200.042*
H4w10.47240.67430.75120.074*
H4w20.44150.84720.76070.074*
H5w10.17870.15540.69290.069*
H5w20.02500.07160.73920.069*
H3a0.34660.32790.69610.020*
H3b0.55380.36800.69870.020*
H5a0.59540.08040.67860.025*
H5b0.78010.15530.66780.025*
H9a0.36910.80251.20170.023*
H9b0.53190.89821.19210.023*
H11a0.79780.66341.16730.025*
H11b0.61850.58231.18150.025*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Mn10.0131 (5)0.0116 (6)0.0125 (5)0.0013 (4)0.0029 (4)0.0020 (4)
Mn20.0122 (5)0.0119 (6)0.0132 (6)0.0010 (4)0.0029 (4)0.0011 (4)
K10.0187 (6)0.0269 (7)0.0289 (7)0.0025 (5)0.0027 (5)0.0100 (5)
K20.0382 (7)0.0224 (7)0.0324 (7)0.0119 (6)0.0056 (6)0.0048 (6)
K30.0177 (6)0.0223 (7)0.0287 (7)0.0018 (5)0.0018 (5)0.0080 (5)
K40.0295 (6)0.0206 (7)0.0256 (7)0.0050 (5)0.0058 (5)0.0065 (5)
K50.0281 (6)0.0319 (8)0.0409 (8)0.0026 (6)0.0050 (5)0.0153 (6)
O10.022 (2)0.022 (2)0.017 (2)0.009 (2)0.006 (1)0.001 (2)
O20.032 (2)0.025 (2)0.026 (2)0.017 (2)0.001 (2)0.002 (2)
O30.021 (2)0.015 (2)0.018 (2)0.003 (2)0.004 (2)0.006 (2)
O40.030 (2)0.023 (2)0.023 (2)0.001 (2)0.002 (2)0.013 (2)
O50.012 (2)0.018 (2)0.016 (2)0.001 (1)0.004 (1)0.000 (2)
O60.036 (2)0.025 (2)0.023 (2)0.004 (2)0.008 (2)0.010 (2)
O70.028 (2)0.032 (3)0.045 (3)0.011 (2)0.011 (2)0.015 (2)
O80.023 (2)0.020 (2)0.019 (2)0.007 (2)0.009 (2)0.002 (2)
O90.028 (2)0.020 (2)0.026 (2)0.014 (2)0.001 (2)0.000 (2)
O100.023 (2)0.013 (2)0.020 (2)0.001 (2)0.002 (2)0.002 (2)
O110.024 (2)0.034 (3)0.024 (2)0.001 (2)0.004 (2)0.004 (2)
O120.015 (2)0.016 (2)0.015 (2)0.002 (1)0.003 (1)0.002 (1)
O130.031 (2)0.027 (2)0.025 (2)0.005 (2)0.003 (2)0.011 (2)
O140.021 (2)0.031 (2)0.046 (3)0.007 (2)0.012 (2)0.015 (2)
O1w0.070 (3)0.070 (4)0.046 (3)0.044 (3)0.009 (2)0.007 (3)
O2w0.059 (3)0.058 (3)0.022 (2)0.023 (2)0.010 (2)0.003 (2)
O3w0.038 (2)0.038 (3)0.029 (2)0.008 (2)0.010 (2)0.003 (2)
O4w0.034 (3)0.077 (4)0.088 (4)0.009 (3)0.005 (3)0.051 (3)
O5w0.067 (3)0.084 (4)0.031 (3)0.045 (3)0.002 (2)0.001 (3)
C10.015 (2)0.018 (3)0.022 (3)0.001 (2)0.002 (2)0.008 (2)
C20.019 (2)0.013 (3)0.013 (3)0.002 (2)0.001 (2)0.003 (2)
C30.022 (2)0.011 (3)0.014 (3)0.000 (2)0.001 (2)0.001 (2)
C40.008 (2)0.023 (3)0.018 (3)0.002 (2)0.000 (2)0.008 (2)
C50.028 (3)0.016 (3)0.016 (3)0.001 (2)0.006 (2)0.002 (2)
C60.020 (3)0.012 (3)0.024 (3)0.003 (2)0.002 (2)0.001 (2)
C70.015 (2)0.008 (3)0.021 (3)0.005 (2)0.001 (2)0.007 (2)
C80.018 (2)0.016 (3)0.012 (3)0.002 (2)0.001 (2)0.004 (2)
C90.023 (3)0.023 (3)0.010 (3)0.006 (2)0.001 (2)0.003 (2)
C100.014 (2)0.020 (3)0.022 (3)0.006 (2)0.002 (2)0.014 (2)
C110.028 (3)0.014 (3)0.016 (3)0.001 (2)0.008 (2)0.003 (2)
C120.021 (3)0.021 (3)0.015 (3)0.006 (2)0.001 (2)0.000 (2)
Geometric parameters (Å, º) top
Mn1—O11.979 (3)K5—O2wiii2.896 (5)
Mn1—O1i1.979 (3)K5—O4wiv2.770 (4)
Mn1—O32.174 (3)O1—C11.285 (6)
Mn1—O3i2.174 (3)O2—C11.228 (6)
Mn1—O51.872 (3)O3—C41.268 (6)
Mn1—O5i1.872 (3)O4—C41.255 (6)
Mn2—O81.976 (3)O5—C21.429 (6)
Mn2—O8ii1.976 (3)O6—C61.247 (6)
Mn2—O102.216 (3)O7—C61.257 (6)
Mn2—O10ii2.216 (3)O8—C71.303 (6)
Mn2—O121.870 (3)O9—C71.214 (6)
Mn2—O12ii1.870 (3)O10—C101.264 (6)
K1—O12.811 (3)O11—C101.254 (6)
K1—O22.986 (4)O12—C81.436 (6)
K1—O3iii2.740 (3)O13—C121.263 (6)
K1—O5iv2.802 (3)O14—C121.238 (6)
K1—O6v2.830 (4)C1—C21.545 (7)
K1—O7v2.829 (4)C2—C51.520 (7)
K1—O1w2.835 (5)C2—C31.544 (7)
K2—O2v2.727 (4)C3—C41.518 (7)
K2—O3i2.747 (4)C5—C61.521 (7)
K2—O4i2.875 (4)C7—C81.542 (7)
K2—O7vi2.880 (4)C8—C111.526 (7)
K2—O62.691 (4)C8—C91.540 (7)
K2—O6v2.891 (4)C9—C101.518 (7)
K3—O82.829 (3)C11—C121.524 (7)
K3—O92.934 (4)O1w—H1w10.99
K3—O10vii2.776 (3)O1w—H1w20.98
K3—O12iv2.848 (3)O2w—H2w10.98
K3—O13viii2.776 (4)O2w—H2w20.99
K4—O132.700 (4)O3w—H3w10.97
K3—O13iv3.076 (4)O3w—H3w20.97
K3—O14viii2.900 (4)O4w—H4w10.97
K3—O3w2.893 (4)O4w—H4w20.97
K4—O82.983 (4)O5w—H5w10.98
K4—O9viii2.727 (4)O5w—H5w20.98
K4—O10ii2.819 (4)C3—H3a0.97
K4—O13viii2.977 (4)C3—H3b0.97
K4—O14ix2.846 (4)C5—H5a0.97
K4—O3w2.944 (4)C5—H5b0.97
K4—O4w3.016 (6)C9—H9a0.97
K5—O42.637 (4)C9—H9b0.97
K5—O7x2.909 (5)C11—H11a0.97
K5—O11vii2.697 (4)C11—H11b0.97
K5—O14viii2.993 (4)
O1—Mn1—O1i180.0 (1)C1—O2—K192.4 (3)
O1—Mn1—O388.5 (1)K2v—O2—K189.6 (1)
O1—Mn1—O3i91.5 (1)C4—O3—Mn1124.0 (3)
O1—Mn1—O584.2 (1)C4—O3—K1iii136.1 (3)
O1—Mn1—O5i95.8 (1)Mn1—O3—K1iii97.0 (1)
O1i—Mn1—O391.5 (1)C4—O3—K2i94.2 (3)
O1i—Mn1—O3i88.5 (1)Mn1—O3—K2i108.9 (1)
O1i—Mn1—O595.8 (1)K1iii—O3—K2i85.7 (1)
O1i—Mn1—O5i84.2 (1)C4—O4—K5120.4 (3)
O3—Mn1—O586.7 (1)C4—O4—K2i88.6 (3)
O3—Mn1—O3i180.0 (1)K5—O4—K2i106.5 (1)
O3—Mn1—O5i93.3 (1)C2—O5—Mn1108.8 (2)
O3i—Mn1—O593.3 (1)C2—O5—K1xi127.2 (3)
O3i—Mn1—O5i86.7 (1)Mn1—O5—K1xi102.8 (1)
O5—Mn1—O5i180.0 (2)C6—O6—K2157.7 (3)
O8—Mn2—O8ii180.0 (1)C6—O6—K1v94.4 (3)
O8—Mn2—O1087.0 (1)K2—O6—K1v93.7 (1)
O8—Mn2—O10ii93.0 (1)C6—O6—K2v105.4 (3)
O8—Mn2—O1284.2 (1)K2—O6—K2v95.2 (1)
O8—Mn2—O12ii95.8 (1)K1v—O6—K2v91.6 (1)
O8ii—Mn2—O1093.0 (1)C6—O6—K1xi80.7 (3)
O8ii—Mn2—O10ii87.0 (1)K2—O6—K1xi77.8 (1)
O8ii—Mn2—O1295.8 (1)K1v—O6—K1xi96.1 (1)
O8ii—Mn2—O12ii84.2 (1)K2v—O6—K1xi169.9 (1)
O10—Mn2—O10ii180.0 (1)C6—O7—K1v94.2 (3)
O10—Mn2—O1286.3 (1)C6—O7—K2vi141.5 (4)
O10—Mn2—O12ii93.7 (1)K1v—O7—K2vi81.6 (1)
O10ii—Mn2—O12ii86.3 (1)C6—O7—K5xii118.4 (3)
O10ii—Mn2—O1293.7 (1)K1v—O7—K5xii104.2 (1)
O12—Mn2—O12ii180.0 (2)K2vi—O7—K5xii99.6 (1)
O3iii—K1—O5iv64.3 (1)C7—O8—Mn2111.2 (3)
O3iii—K1—O1130.6 (1)C7—O8—K397.6 (3)
O5iv—K1—O1109.4 (1)Mn2—O8—K3145.8 (2)
O3iii—K1—O7v79.6 (1)C7—O8—K4105.6 (3)
O5iv—K1—O7v128.1 (1)Mn2—O8—K4102.2 (1)
O1—K1—O7v122.5 (1)K3—O8—K486.8 (1)
O3iii—K1—O6v125.7 (1)C7—O9—K4viii120.5 (3)
O1—K1—O6v88.8 (1)C7—O9—K394.8 (3)
O7v—K1—O6v46.1 (1)K4viii—O9—K388.5 (1)
O3iii—K1—O1w78.8 (1)C10—O10—Mn2126.5 (3)
O5iv—K1—O1w124.4 (1)C10—O10—K3vii125.5 (3)
O1—K1—O1w65.3 (1)Mn2—O10—K3vii97.4 (1)
O7v—K1—O1w79.4 (1)C10—O10—K4ii112.2 (3)
O6v—K1—O1w90.6 (1)Mn2—O10—K4ii101.2 (1)
O3iii—K1—O2153.3 (1)K3vii—O10—K4ii84.5 (1)
O5iv—K1—O291.4 (1)C10—O11—K5vii127.2 (3)
O1—K1—O244.8 (1)C8—O12—Mn2109.7 (3)
O7v—K1—O2126.4 (1)C8—O12—K3xi119.9 (3)
O6v—K1—O280.4 (1)Mn2—O12—K3xi104.1 (1)
O1w—K1—O2109.3 (1)C12—O13—K4158.6 (3)
O2—K1—O6iv98.4 (1)C12—O13—K3viii97.4 (3)
O6—K2—O2v87.8 (1)K4—O13—K3viii92.4 (1)
O6—K2—O3i91.2 (1)C12—O13—K4viii108.2 (3)
O2v—K2—O3i153.4 (1)K4—O13—K4viii91.1 (1)
O6—K2—O4i134.4 (1)K3viii—O13—K4viii87.9 (1)
O2v—K2—O4i121.9 (1)C12—O13—K3xi79.1 (3)
O3i—K2—O4i46.3 (1)K4—O13—K3xi81.0 (1)
O6—K2—O7vi84.0 (1)K3viii—O13—K3xi96.4 (1)
O2v—K2—O7vi74.8 (1)K4viii—O13—K3xi171.1 (1)
O3i—K2—O7vi78.6 (1)C12—O14—K4ix143.2 (4)
O4i—K2—O7vi73.4 (1)C12—O14—K3viii92.1 (3)
O6—K2—O6v84.8 (1)K4ix—O14—K3viii81.8 (1)
O2v—K2—O6v68.5 (1)C12—O14—K5viii125.9 (3)
O3i—K2—O6v137.8 (1)K4ix—O14—K5viii86.8 (1)
O4i—K2—O6v135.8 (1)K3viii—O14—K5viii122.0 (1)
O7vi—K2—O6v142.0 (1)C12—O14—K3xi65.4 (3)
O13viii—K3—O10vii122.5 (1)K4ix—O14—K3xi78.0 (1)
O13viii—K3—O890.6 (1)K3viii—O14—K3xi87.4 (1)
O10vii—K3—O8125.5 (1)K5viii—O14—K3xi144.7 (1)
O13viii—K3—O12iv148.2 (1)K3—O3w—K486.4 (1)
O10vii—K3—O12iv64.2 (1)K5xi—O4w—K487.7 (1)
O8—K3—O12iv110.7 (1)O2—C1—O1123.5 (5)
O13viii—K3—O3w82.6 (1)O2—C1—C2121.2 (5)
O10vii—K3—O3w79.1 (1)O1—C1—C2115.3 (4)
O8—K3—O3w62.3 (1)O5—C2—C5109.2 (4)
O12iv—K3—O3w127.9 (1)O5—C2—C3109.4 (4)
O13viii—K3—O14viii45.7 (1)C5—C2—C3108.1 (4)
O10vii—K3—O14viii76.9 (1)O5—C2—C1108.9 (4)
O8—K3—O14viii122.7 (1)C5—C2—C1111.7 (4)
O3w—K3—O14viii75.0 (1)C3—C2—C1109.5 (4)
O13viii—K3—O982.6 (1)C4—C3—C2116.2 (4)
O10vii—K3—O9154.8 (1)O4—C4—O3122.6 (5)
O8—K3—O945.0 (1)O4—C4—C3117.2 (4)
O12iv—K3—O995.6 (1)O3—C4—C3120.2 (4)
O3w—K3—O9105.2 (1)C2—C5—C6116.9 (4)
O14viii—K3—O9128.3 (1)O6—C6—O7124.6 (5)
O13viii—K3—O13iv83.6 (1)O6—C6—C5119.2 (4)
O10vii—K3—O13iv84.4 (1)O7—C6—C5116.2 (4)
O8—K3—O13iv146.5 (1)O9—C7—O8122.6 (4)
O12iv—K3—O13iv65.5 (1)O9—C7—C8122.4 (4)
O3w—K3—O13iv148.1 (1)O8—C7—C8114.7 (4)
O9—K3—O13iv101.5 (1)O12—C8—C11110.3 (4)
O8—K3—O14iv107.5 (1)O12—C8—C9110.2 (4)
O9—K3—O14iv63.0 (1)C11—C8—C9109.6 (4)
O13—K4—O9viii88.1 (1)O12—C8—C7109.2 (4)
O13—K4—O10ii91.0 (1)C11—C8—C7111.4 (4)
O9viii—K4—O10ii150.4 (1)C9—C8—C7106.2 (4)
O13—K4—O14ix81.8 (1)C10—C9—C8115.9 (4)
O9viii—K4—O14ix73.4 (1)O11—C10—O10123.0 (5)
O10ii—K4—O14ix77.1 (1)O11—C10—C9117.4 (4)
O13—K4—O3w127.7 (1)O10—C10—C9119.6 (4)
O9viii—K4—O3w128.6 (1)C12—C11—C8116.0 (4)
O10ii—K4—O3w73.7 (1)O14—C12—O13124.0 (5)
O14ix—K4—O3w138.0 (1)O14—C12—C11117.7 (4)
O13—K4—O13viii88.9 (1)O13—C12—C11118.2 (4)
O9viii—K4—O13viii65.2 (1)K1—O1w—H1w176.5
O10ii—K4—O13viii144.4 (1)K1—O1w—H1w288.8
O14ix—K4—O13viii137.8 (1)H1w1—O1w—H1w2105.5
O3w—K4—O13viii78.4 (1)K5iii—O2w—H2w198.3
O13—K4—O868.4 (1)K5iii—O2w—H2w246.7
O9viii—K4—O8141.6 (1)H2w1—O2w—H2w2105.4
O10ii—K4—O863.3 (1)K3—O3w—H3w1114.2
O14ix—K4—O8128.7 (1)K4—O3w—H3w1114.5
O3w—K4—O860.0 (1)K3—O3w—H3w2113.9
O13viii—K4—O883.9 (1)K4—O3w—H3w2114.3
O13—K4—O4w172.9 (1)H3w1—O3w—H3w2111.5
O9viii—K4—O4w90.0 (1)K5xi—O4w—H4w1113.8
O10ii—K4—O4w87.4 (1)K4—O4w—H4w1113.9
O14ix—K4—O4w91.1 (1)K5xi—O4w—H4w2114.2
O3w—K4—O4w58.3 (1)K4—O4w—H4w2114.2
O13viii—K4—O4w96.4 (1)H4w1—O4w—H4w2111.2
O8—K4—O4w116.7 (1)H5w1—O5w—H5w2106.5
O4—K5—O11vii115.7 (1)C4—C3—H3a108.2
O4—K5—O4wiv159.8 (1)C2—C3—H3a108.2
O11vii—K5—O4wiv84.3 (1)C4—C3—H3b108.2
O4—K5—O2wiii91.8 (1)C2—C3—H3b108.2
O11vii—K5—O2wiii139.5 (1)H3a—C3—H3b107.4
O4wiv—K5—O2wiii72.6 (1)C2—C5—H5a108.1
O4—K5—O7x76.5 (1)C6—C5—H5a108.1
O11vii—K5—O7x90.7 (1)C2—C5—H5b108.1
O4wiv—K5—O7x102.0 (2)C6—C5—H5b108.1
O2wiii—K5—O7x125.9 (1)H5a—C5—H5b107.3
O4—K5—O14viii94.7 (1)C10—C9—H9a108.3
O11vii—K5—O14viii74.7 (1)C8—C9—H9a108.3
O4wiv—K5—O14viii93.1 (1)C10—C9—H9b108.3
O2wiii—K5—O14viii73.9 (1)C8—C9—H9b108.3
O7x—K5—O14viii157.9 (1)H9a—C9—H9b107.4
O7x—K5—O1wiii71.9 (1)C12—C11—H11a108.3
C1—O1—Mn1110.6 (3)C8—C11—H11a108.3
C1—O1—K199.4 (3)C12—C11—H11b108.3
Mn1—O1—K1147.2 (2)C8—C11—H11b108.3
K1—O1—K285.7 (1)H11a—C11—H11b107.4
C1—O2—K2v119.0 (3)
O5i—Mn1—O1—C1155.4 (3)O10—Mn2—O12—C856.9 (3)
O5—Mn1—O1—C124.6 (3)O10ii—Mn2—O12—C8123.1 (3)
O3i—Mn1—O1—C1117.8 (3)O8—Mn2—O12—K3xi99.1 (1)
O3—Mn1—O1—C162.2 (3)O8ii—Mn2—O12—K3xi80.9 (1)
O5i—Mn1—O1—K10.5 (3)O10—Mn2—O12—K3xi173.6 (1)
O5—Mn1—O1—K1179.5 (3)O10ii—Mn2—O12—K3xi6.4 (1)
O3i—Mn1—O1—K187.4 (3)O9viii—K4—O13—C12140.3 (9)
O3—Mn1—O1—K192.6 (3)O10ii—K4—O13—C1210.1 (9)
O3iii—K1—O1—C1143.9 (3)O14ix—K4—O13—C1266.7 (9)
O5iv—K1—O1—C171.6 (3)O3w—K4—O13—C1280.1 (9)
O7v—K1—O1—C1110.8 (3)O13viii—K4—O13—C12155 (1)
O6v—K1—O1—C177.4 (3)O8—K4—O13—C1270.7 (9)
O1w—K1—O1—C1168.6 (3)O4w—K4—O13—C1266.0 (15)
O2—K1—O1—C10.2 (3)O9viii—K4—O13—K3viii22.8 (1)
O3iii—K1—O1—Mn112.3 (4)O10ii—K4—O13—K3viii127.6 (1)
O5iv—K1—O1—Mn184.6 (3)O14ix—K4—O13—K3viii50.8 (1)
O7v—K1—O1—Mn193.0 (3)O3w—K4—O13—K3viii162.4 (1)
O6v—K1—O1—Mn1126.4 (3)O13viii—K4—O13—K3viii88.0 (1)
O1w—K1—O1—Mn135.2 (3)O8—K4—O13—K3viii171.8 (1)
O2—K1—O1—Mn1156.0 (4)O4w—K4—O13—K3viii52 (1)
O2—K1—O1—K2104.2 (2)O9viii—K4—O13—K4viii65.2 (1)
O6—K2—O1—Mn198.0 (1)O10ii—K4—O13—K4viii144.4 (1)
O6—K2—O1—K1114.7 (1)O14ix—K4—O13—K4viii138.7 (1)
O3iii—K1—O2—C193.2 (4)O3w—K4—O13—K4viii74.5 (2)
O5iv—K1—O2—C1116.7 (3)O13viii—K4—O13—K4viii0.0
O1—K1—O2—C10.2 (3)O8—K4—O13—K4viii83.8 (1)
O7v—K1—O2—C1101.5 (3)O4w—K4—O13—K4viii139 (1)
O6v—K1—O2—C197.9 (3)O9viii—K4—O13—K3xi118.9 (1)
O1w—K1—O2—C110.6 (3)O10ii—K4—O13—K3xi31.5 (1)
O3iii—K1—O2—K2v147.8 (2)O14ix—K4—O13—K3xi45.3 (1)
O5iv—K1—O2—K2v124.3 (1)O3w—K4—O13—K3xi101.5 (1)
O1—K1—O2—K2v119.2 (2)O13viii—K4—O13—K3xi176.0 (1)
O7v—K1—O2—K2v17.4 (2)O8—K4—O13—K3xi92.2 (1)
O6v—K1—O2—K2v21.1 (1)O4w—K4—O13—K3xi45 (1)
O1w—K1—O2—K2v108.4 (1)O13viii—K3—O3w—K437.3 (1)
O5i—Mn1—O3—C4177.3 (4)O10vii—K3—O3w—K4162.5 (1)
O5—Mn1—O3—C42.7 (4)O8—K3—O3w—K457.3 (1)
O1—Mn1—O3—C481.6 (4)O12iv—K3—O3w—K4152.8 (1)
O1i—Mn1—O3—C498.4 (4)O14viii—K3—O3w—K483.3 (1)
O5i—Mn1—O3—K1iii14.0 (1)O9—K3—O3w—K443.0 (1)
O5—Mn1—O3—K1iii166.0 (1)O13iv—K3—O3w—K4102.4 (2)
O1—Mn1—O3—K1iii81.7 (1)O13—K4—O3w—K344.7 (2)
O1i—Mn1—O3—K1iii98.3 (1)O9viii—K4—O3w—K379.5 (2)
O5i—Mn1—O3—K2i73.8 (1)O10ii—K4—O3w—K3122.9 (1)
O5—Mn1—O3—K2i106.2 (1)O14ix—K4—O3w—K3170.7 (1)
O1—Mn1—O3—K2i169.6 (1)O13viii—K4—O3w—K334.9 (1)
O1i—Mn1—O3—K2i10.5 (1)O8—K4—O3w—K354.7 (1)
O11vii—K5—O4—C4166.8 (4)O4w—K4—O3w—K3140.0 (2)
O4wiv—K5—O4—C45.5 (7)O13—K4—O4w—K5xi8 (1)
O2wiii—K5—O4—C443.9 (4)O9viii—K4—O4w—K5xi82.2 (1)
O7x—K5—O4—C482.7 (4)O10ii—K4—O4w—K5xi68.3 (1)
O14viii—K5—O4—C4117.9 (4)O14ix—K4—O4w—K5xi8.8 (1)
O11vii—K5—O4—K2i68.6 (2)O3w—K4—O4w—K5xi140.7 (2)
O4wiv—K5—O4—K2i103.8 (4)O13viii—K4—O4w—K5xi147.2 (1)
O2wiii—K5—O4—K2i142.2 (1)O8—K4—O4w—K5xi126.5 (1)
O7x—K5—O4—K2i15.6 (1)K2v—O2—C1—O191.1 (5)
O14viii—K5—O4—K2i143.8 (1)K1—O2—C1—O10.3 (5)
O1—Mn1—O5—C232.0 (3)K2v—O2—C1—C291.8 (5)
O1i—Mn1—O5—C2148.0 (3)K1—O2—C1—C2177.4 (4)
O3i—Mn1—O5—C2123.2 (3)Mn1—O1—C1—O2166.1 (4)
O3—Mn1—O5—C256.8 (3)K1—O1—C1—O20.4 (6)
O1—Mn1—O5—K1xi105.1 (1)Mn1—O1—C1—C211.1 (5)
O1i—Mn1—O5—K1xi74.9 (1)K1—O1—C1—C2177.6 (3)
O3i—Mn1—O5—K1xi14.0 (1)Mn1—O5—C2—C5155.2 (3)
O3—Mn1—O5—K1xi166.0 (1)K1xi—O5—C2—C531.7 (5)
O2v—K2—O6—C6134.2 (9)Mn1—O5—C2—C386.6 (4)
O3i—K2—O6—C619.2 (9)K1xi—O5—C2—C3149.8 (3)
O4i—K2—O6—C60.5 (10)Mn1—O5—C2—C133.0 (4)
O7vi—K2—O6—C659.2 (9)K1xi—O5—C2—C190.5 (4)
O6v—K2—O6—C6157 (1)O2—C1—C2—O5168.7 (5)
O2v—K2—O6—K1v23.3 (1)O1—C1—C2—O514.0 (6)
O3i—K2—O6—K1v130.2 (1)O2—C1—C2—C548.1 (6)
O4i—K2—O6—K1v111.4 (2)O1—C1—C2—C5134.7 (5)
O7vi—K2—O6—K1v51.7 (1)O2—C1—C2—C371.7 (6)
O6v—K2—O6—K1v91.9 (1)O1—C1—C2—C3105.6 (5)
O3i—K2—O6—K2v137.9 (1)O5—C2—C3—C447.0 (5)
O4i—K2—O6—K2v156.7 (1)C5—C2—C3—C4165.8 (4)
O7vi—K2—O6—K2v143.6 (1)C1—C2—C3—C472.3 (5)
O6v—K2—O6—K2v0.0K5—O4—C4—O378.8 (5)
O2v—K2—O6—K1xi118.8 (1)K2i—O4—C4—O329.6 (4)
O3i—K2—O6—K1xi34.7 (1)K5—O4—C4—C3103.7 (4)
O4i—K2—O6—K1xi16.0 (2)K2i—O4—C4—C3147.9 (4)
O7vi—K2—O6—K1xi43.8 (1)Mn1—O3—C4—O4147.4 (4)
O6v—K2—O6—K1xi172.6 (1)K1iii—O3—C4—O456.9 (7)
O12ii—Mn2—O8—C7156.4 (3)K2i—O3—C4—O431.2 (5)
O12—Mn2—O8—C723.6 (3)Mn1—O3—C4—C330.1 (6)
O10—Mn2—O8—C762.9 (3)K1iii—O3—C4—C3125.6 (4)
O10ii—Mn2—O8—C7117.1 (3)K2i—O3—C4—C3146.3 (4)
O12ii—Mn2—O8—K311.2 (3)K1iii—O3—C4—K514.2 (5)
O12—Mn2—O8—K3168.8 (3)C2—C3—C4—O4164.6 (4)
O10—Mn2—O8—K382.3 (3)C2—C3—C4—O313.0 (6)
O10ii—Mn2—O8—K397.7 (3)O5—C2—C5—C661.0 (6)
O12ii—Mn2—O8—K491.3 (1)C3—C2—C5—C6179.9 (4)
O12—Mn2—O8—K488.7 (1)C1—C2—C5—C659.5 (6)
O10—Mn2—O8—K4175.2 (1)K2—O6—C6—O7101.5 (9)
O10ii—Mn2—O8—K44.8 (1)K1v—O6—C6—O79.3 (5)
O13viii—K3—O8—C780.1 (3)K2v—O6—C6—O7102.1 (5)
O10vii—K3—O8—C7148.0 (3)K1xi—O6—C6—O786.2 (5)
O12iv—K3—O8—C775.6 (3)K2—O6—C6—C580 (1)
O3w—K3—O8—C7161.5 (3)K1v—O6—C6—C5169.4 (4)
O14viii—K3—O8—C7114.7 (3)K2v—O6—C6—C576.6 (5)
O9—K3—O8—C71.1 (3)K1xi—O6—C6—C595.1 (4)
O13iv—K3—O8—C70.9 (4)K1v—O7—C6—O69.3 (5)
O13viii—K3—O8—Mn2132.4 (3)K2vi—O7—C6—O672.5 (8)
O10vii—K3—O8—Mn20.5 (4)K5xii—O7—C6—O6117.9 (5)
O12iv—K3—O8—Mn271.9 (3)K1v—O7—C6—C5169.5 (4)
O3w—K3—O8—Mn251.0 (3)K2vi—O7—C6—C5108.8 (6)
O14viii—K3—O8—Mn297.8 (3)K5xii—O7—C6—C560.9 (5)
O9—K3—O8—Mn2148.6 (4)C2—C5—C6—O627.9 (7)
O13iv—K3—O8—Mn2148.4 (2)C2—C5—C6—O7153.3 (5)
O13viii—K3—O8—K425.3 (1)K4viii—O9—C7—O888.9 (5)
O10vii—K3—O8—K4106.6 (1)K3—O9—C7—O82.2 (5)
O12iv—K3—O8—K4179.0 (1)K4viii—O9—C7—C897.3 (5)
O3w—K3—O8—K456.1 (1)K3—O9—C7—C8171.6 (4)
O14viii—K3—O8—K49.3 (2)Mn2—O8—C7—O9163.4 (4)
O9—K3—O8—K4104.2 (2)K3—O8—C7—O92.3 (5)
O13iv—K3—O8—K4104.5 (2)K4—O8—C7—O986.5 (5)
O13—K4—O8—C717.9 (3)Mn2—O8—C7—C810.9 (5)
O9viii—K4—O8—C738.2 (4)K3—O8—C7—C8172.0 (3)
O10ii—K4—O8—C7120.6 (3)K4—O8—C7—C899.2 (4)
O14ix—K4—O8—C776.9 (3)Mn2—O12—C8—C11154.0 (3)
O3w—K4—O8—C7153.6 (3)K3xi—O12—C8—C1133.6 (5)
O13viii—K4—O8—C773.4 (3)Mn2—O12—C8—C985.0 (4)
O4w—K4—O8—C7167.6 (3)K3xi—O12—C8—C9154.7 (3)
O13—K4—O8—Mn298.5 (1)Mn2—O12—C8—C731.3 (4)
O9viii—K4—O8—Mn2154.5 (1)K3xi—O12—C8—C789.0 (4)
O10ii—K4—O8—Mn24.2 (1)O9—C7—C8—O12172.9 (4)
O14ix—K4—O8—Mn239.5 (2)O8—C7—C8—O1212.8 (6)
O3w—K4—O8—Mn290.0 (2)O9—C7—C8—C1150.9 (6)
O13viii—K4—O8—Mn2170.2 (1)O8—C7—C8—C11134.8 (4)
O4w—K4—O8—Mn276.1 (2)O9—C7—C8—C968.4 (6)
O13—K4—O8—K3114.9 (1)O8—C7—C8—C9105.9 (5)
O9viii—K4—O8—K358.9 (2)O12—C8—C9—C1062.6 (5)
O10ii—K4—O8—K3142.4 (1)C11—C8—C9—C10175.9 (4)
O14ix—K4—O8—K3173.9 (1)C7—C8—C9—C1055.5 (5)
O3w—K4—O8—K356.6 (1)K5vii—O11—C10—O1077.4 (6)
O13viii—K4—O8—K323.6 (1)K5vii—O11—C10—C9103.6 (5)
O4w—K4—O8—K370.6 (1)Mn2—O10—C10—O11163.0 (4)
O13viii—K3—O9—C799.4 (3)K3vii—O10—C10—O1126.7 (7)
O10vii—K3—O9—C777.4 (4)K4ii—O10—C10—O1172.7 (5)
O8—K3—O9—C71.2 (3)Mn2—O10—C10—C915.9 (6)
O12iv—K3—O9—C7112.6 (3)K3vii—O10—C10—C9152.2 (3)
O3w—K3—O9—C719.2 (3)K4ii—O10—C10—C9108.4 (4)
O14viii—K3—O9—C7101.8 (3)C8—C9—C10—O11152.1 (4)
O13iv—K3—O9—C7178.6 (3)C8—C9—C10—O1026.9 (6)
O13viii—K3—O9—K4viii21.0 (1)O12—C8—C11—C1265.6 (6)
O10vii—K3—O9—K4viii162.1 (2)C9—C8—C11—C12173.0 (4)
O8—K3—O9—K4viii119.3 (2)C7—C8—C11—C1255.8 (6)
O12iv—K3—O9—K4viii127.0 (1)K4ix—O14—C12—O1369.8 (8)
O3w—K3—O9—K4viii101.3 (1)K3viii—O14—C12—O139.2 (5)
O14viii—K3—O9—K4viii18.7 (2)K5viii—O14—C12—O13142.1 (4)
O13iv—K3—O9—K4viii60.9 (1)K3xi—O14—C12—O1376.9 (5)
O12ii—Mn2—O10—C10151.9 (4)K4ix—O14—C12—C11111.5 (6)
O12—Mn2—O10—C1028.1 (4)K3viii—O14—C12—C11169.4 (4)
O8—Mn2—O10—C1056.3 (4)K5viii—O14—C12—C1136.5 (6)
O8ii—Mn2—O10—C10123.7 (4)K3xi—O14—C12—C11104.4 (5)
O12ii—Mn2—O10—K3vii6.4 (1)K4—O13—C12—O14106.9 (9)
O12—Mn2—O10—K3vii173.6 (1)K3viii—O13—C12—O149.7 (6)
O8—Mn2—O10—K3vii89.2 (1)K4viii—O13—C12—O14100.0 (5)
O8ii—Mn2—O10—K3vii90.8 (1)K3xi—O13—C12—O1485.4 (5)
O12ii—Mn2—O10—K4ii79.4 (1)K4—O13—C12—C1174 (1)
O12—Mn2—O10—K4ii100.6 (1)K3viii—O13—C12—C11168.9 (4)
O8—Mn2—O10—K4ii175.0 (1)K4viii—O13—C12—C1178.7 (5)
O8ii—Mn2—O10—K4ii5.0 (1)K3xi—O13—C12—C1196.0 (4)
O8—Mn2—O12—C830.5 (3)C8—C11—C12—O14155.9 (5)
O8ii—Mn2—O12—C8149.5 (3)C8—C11—C12—O1325.3 (7)
Symmetry codes: (i) x+1, y+1, z+1; (ii) x+1, y+2, z+2; (iii) x, y+1, z+1; (iv) x1, y, z; (v) x+1, y, z+1; (vi) x+2, y, z+1; (vii) x, y+2, z+2; (viii) x+1, y+1, z+2; (ix) x+2, y+1, z+2; (x) x1, y+1, z; (xi) x+1, y, z; (xii) x+1, y1, z.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1w—H1w2···O5i0.982.002.919 (6)157
O2w—H2w1···O9xiii0.981.952.902 (5)165
O2w—H2w2···O1w0.992.142.830 (6)125
O3w—H3w2···O11vii0.972.222.828 (5)120
O3w—H3w1···O12ii0.972.132.992 (5)148
O4w—H4w1···O40.971.922.828 (6)153
O4w—H4w2···O3w0.972.562.903 (7)101
O5w—H5w1···O20.981.822.792 (6)171
O5w—H5w2···O11xiv0.982.062.822 (6)134
Symmetry codes: (i) x+1, y+1, z+1; (ii) x+1, y+2, z+2; (vii) x, y+2, z+2; (xiii) x, y, z1; (xiv) x, y+1, z+2.
 

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