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The very stable title crystals, K3[H6CoMo6O24]·7H2O, that include the well known B-type Anderson-Evans heteropolyoxometalate, were obtained by recrystallization of powder K3[H6CoMo6O24nH2O at pH 3.5. The unit cell consists of two different crystallographically discrete [H6CoMo6O24]3- polyanions. The two anions have the Co atoms at inversion centers and have close to \overline 3m symmetry, with Co-O bond lengths in the range 1.898 (3)-1.912 (3) Å, Mo-O bond lengths in the ranges 1.700 (4)-1.726 (4), 1.895 (3)-1.960 (3) and 2.259 (3)-2.313 (3) Å.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536801019365/br6031sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536801019365/br6031Isup2.hkl
Contains datablock I

Key indicators

  • Single-crystal X-ray study
  • T = 298 K
  • Mean [sigma](Co-O) = 0.003 Å
  • H-atom completeness 1%
  • R factor = 0.031
  • wR factor = 0.082
  • Data-to-parameter ratio = 17.7

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry


Red Alert Alert Level A:
DIFF_012 Alert A _diffrn_reflns_av_R_equivalents is missing R factor for symmetry-equivalent intensities. The following tests will not be performed RINTA
Amber Alert Alert Level B:
CHEMS_01 Alert B The sum formula contains elements in the wrong order. H precedes Co Sequence must be C, H, then alphabetical. General Notes
FORMU_01 There is a discrepancy between the atom counts in the _chemical_formula_sum and _chemical_formula_moiety. This is usually due to the moiety formula being in the wrong format. Atom count from _chemical_formula_sum: H20 Co1 K3 Mo6 O31 Atom count from _chemical_formula_moiety: FORMU_01 There is a discrepancy between the atom counts in the _chemical_formula_sum and the formula from the _atom_site* data. Atom count from _chemical_formula_sum:H20 Co1 K3 Mo6 O31 Atom count from the _atom_site data: Co1 K3 Mo6 O31 CELLZ_01 From the CIF: _cell_formula_units_Z 4 From the CIF: _chemical_formula_sum H20 Co K3 Mo6 O31 TEST: Compare cell contents of formula and atom_site data atom Z*formula cif sites diff H 80.00 0.00 80.00 Co 4.00 4.00 0.00 K 12.00 12.00 0.00 Mo 24.00 24.00 0.00 O 124.00 124.00 0.00 Difference between formula and atom_site contents detected. WARNING: H atoms missing from atom site list. Is this intentional? CHEMW_03 From the CIF: _cell_formula_units_Z 4 From the CIF: _chemical_formula_weight 1268.03 TEST: Calculate formula weight from _atom_site_* atom mass num sum K 39.10 3.00 117.29 Co 58.93 1.00 58.93 Mo 95.94 6.00 575.64 O 16.00 31.00 495.97 H 1.01 0.00 0.00 Calculated formula weight 1247.84 The ratio of given/expected molecular weight as calculated from the _atom_site* data lies outside the range 0.99 <> 1.01
1 Alert Level A = Potentially serious problem
1 Alert Level B = Potential problem
0 Alert Level C = Please check

Computing details top

Data collection: STADI4 (Stoe & Cie, 1996); cell refinement: STADI4; data reduction: X-RED (Stoe & Cie, 1996); program(s) used to solve structure: SHELXS97 (Sheldrick, 1990); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 (Farrugia, 1997).

(I) top
Crystal data top
K3[H6CoMo6O24]·7H2OF(000) = 2416
Mr = 1268.03Dx = 2.923 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71069 Å
a = 22.461 (4) ÅCell parameters from 30 reflections
b = 11.295 (2) Åθ = 9.6–10.4°
c = 11.394 (2) ŵ = 3.63 mm1
β = 94.557 (9)°T = 298 K
V = 2881.5 (9) Å3Monoclinic, blue
Z = 40.25 × 0.20 × 0.20 mm
Data collection top
Stoe Stadi-4
diffractometer
5649 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tubeθmax = 27.5°, θmin = 1.8°
Graphite monochromatorh = 2929
ω/2–θ scansk = 014
Absorption correction: numerical
(X-SHAPE; Stoe & Cie, 1996)
l = 014
Tmin = 0.502, Tmax = 0.6693 standard reflections every 60 min
6611 measured reflections intensity decay: 3.0%
6611 independent reflections
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullH-atom parameters not refined
R[F2 > 2σ(F2)] = 0.031 w = 1/[σ2(Fo2) + (0.0321P)2 + 11.8333P]
where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.082(Δ/σ)max = 0.001
S = 1.11Δρmax = 0.98 e Å3
6611 reflectionsΔρmin = 0.69 e Å3
374 parametersExtinction correction: SHELXL97, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
0 restraintsExtinction coefficient: 0.00144 (6)
Primary atom site location: structure-invariant direct methods
Special details top

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Co10.50000.50000.50000.01235 (16)
Mo10.426417 (19)0.40348 (4)0.72168 (4)0.01845 (10)
Mo20.351662 (18)0.49988 (4)0.47835 (4)0.01910 (10)
Mo30.425424 (18)0.59309 (4)0.25543 (3)0.01767 (10)
Oc10.43780 (14)0.5532 (3)0.5906 (3)0.0160 (6)
Oc20.43637 (14)0.4450 (3)0.3922 (3)0.0150 (6)
Oc30.49917 (14)0.6341 (3)0.3979 (3)0.0144 (6)
Ob40.50015 (15)0.4698 (3)0.7958 (3)0.0204 (7)
Ob50.37508 (15)0.3693 (3)0.5829 (3)0.0222 (7)
Ob60.37492 (15)0.6283 (3)0.3763 (3)0.0216 (7)
Ot70.43138 (18)0.2641 (3)0.7814 (4)0.0339 (9)
Ot80.37882 (17)0.4806 (4)0.8027 (3)0.0324 (9)
Ot90.31165 (17)0.5847 (4)0.5670 (3)0.0332 (9)
Ot100.30139 (18)0.4266 (4)0.3847 (3)0.0340 (9)
Ot110.37926 (17)0.5121 (3)0.1596 (3)0.0286 (8)
Ot120.42780 (17)0.7311 (3)0.1932 (3)0.0289 (8)
Co20.00000.50000.50000.01222 (16)
Mo40.147416 (18)0.51008 (4)0.53218 (4)0.01812 (10)
Mo50.080823 (18)0.26527 (4)0.43018 (4)0.01786 (10)
Mo60.067656 (18)0.25942 (4)0.39516 (3)0.01728 (10)
Oc130.06176 (14)0.6020 (3)0.4570 (3)0.0157 (6)
Oc140.06339 (14)0.4054 (3)0.5715 (3)0.0157 (6)
Oc150.00459 (14)0.3942 (3)0.3705 (3)0.0152 (6)
Ob160.11984 (15)0.6136 (3)0.6533 (3)0.0216 (7)
Ob170.12996 (15)0.4005 (3)0.4040 (3)0.0215 (7)
Ob180.00664 (15)0.1996 (3)0.4757 (3)0.0200 (7)
Ot190.19104 (16)0.6064 (3)0.4606 (3)0.0279 (8)
Ot200.19376 (17)0.4267 (4)0.6250 (3)0.0305 (8)
Ot210.12725 (17)0.1838 (3)0.5238 (3)0.0307 (8)
Ot220.08389 (17)0.1990 (4)0.2948 (3)0.0300 (8)
Ot230.06261 (18)0.1934 (4)0.2609 (3)0.0318 (9)
Ot240.11327 (17)0.1707 (3)0.4698 (4)0.0318 (9)
K10.20759 (6)0.30373 (13)0.23275 (12)0.0394 (3)
K20.16341 (7)0.53286 (14)0.13338 (12)0.0448 (4)
K30.35375 (6)0.65458 (11)0.04259 (12)0.0342 (3)
Ow10.48401 (19)0.6430 (3)0.0362 (3)0.0325 (9)
Ow20.1958 (3)0.5533 (6)0.2205 (5)0.085 (2)
Ow30.2471 (2)0.6611 (5)0.0392 (6)0.0654 (16)
Ow40.30158 (18)0.3235 (4)0.0960 (4)0.0374 (10)
Ow50.0164 (3)0.5373 (4)0.1499 (4)0.0472 (12)
Ow60.2578 (2)0.3792 (4)0.1302 (4)0.0476 (11)
Ow70.2620 (2)0.6699 (5)0.2265 (5)0.0606 (14)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Co10.0152 (4)0.0094 (4)0.0123 (4)0.0002 (3)0.0002 (3)0.0000 (3)
Mo10.0211 (2)0.0177 (2)0.01682 (19)0.00208 (16)0.00272 (15)0.00319 (15)
Mo20.01541 (19)0.0212 (2)0.0204 (2)0.00147 (16)0.00061 (15)0.00010 (16)
Mo30.0205 (2)0.01611 (19)0.01582 (19)0.00001 (15)0.00194 (15)0.00307 (15)
Oc10.0169 (15)0.0146 (15)0.0165 (15)0.0017 (12)0.0021 (12)0.0001 (12)
Oc20.0173 (15)0.0122 (15)0.0152 (15)0.0001 (12)0.0011 (12)0.0004 (12)
Oc30.0168 (15)0.0122 (14)0.0142 (15)0.0010 (12)0.0007 (12)0.0032 (12)
Ob40.0250 (18)0.0227 (17)0.0135 (15)0.0003 (14)0.0023 (13)0.0035 (13)
Ob50.0221 (17)0.0212 (17)0.0228 (17)0.0077 (14)0.0013 (13)0.0035 (14)
Ob60.0234 (18)0.0195 (17)0.0218 (17)0.0046 (14)0.0011 (14)0.0038 (14)
Ot70.038 (2)0.027 (2)0.036 (2)0.0058 (17)0.0008 (17)0.0135 (17)
Ot80.027 (2)0.043 (2)0.029 (2)0.0000 (17)0.0112 (16)0.0021 (17)
Ot90.0237 (19)0.047 (2)0.029 (2)0.0064 (18)0.0052 (15)0.0017 (18)
Ot100.029 (2)0.039 (2)0.033 (2)0.0102 (18)0.0065 (16)0.0022 (18)
Ot110.0263 (19)0.034 (2)0.0242 (18)0.0058 (16)0.0060 (15)0.0008 (16)
Ot120.032 (2)0.0227 (19)0.032 (2)0.0023 (16)0.0023 (16)0.0089 (16)
Co20.0133 (4)0.0126 (4)0.0106 (4)0.0006 (3)0.0002 (3)0.0001 (3)
Mo40.01426 (19)0.0192 (2)0.0206 (2)0.00052 (15)0.00048 (15)0.00042 (16)
Mo50.0179 (2)0.0170 (2)0.01882 (19)0.00162 (15)0.00190 (15)0.00324 (15)
Mo60.0183 (2)0.01575 (19)0.01764 (19)0.00248 (15)0.00027 (15)0.00263 (15)
Oc130.0158 (15)0.0161 (15)0.0150 (15)0.0028 (12)0.0009 (12)0.0003 (12)
Oc140.0147 (15)0.0154 (15)0.0169 (15)0.0011 (12)0.0013 (12)0.0011 (12)
Oc150.0170 (15)0.0165 (15)0.0121 (14)0.0004 (12)0.0006 (12)0.0035 (12)
Ob160.0217 (17)0.0230 (17)0.0194 (16)0.0007 (14)0.0032 (13)0.0029 (14)
Ob170.0187 (16)0.0242 (18)0.0222 (17)0.0023 (14)0.0064 (13)0.0020 (14)
Ob180.0202 (17)0.0176 (16)0.0223 (17)0.0002 (13)0.0022 (13)0.0022 (13)
Ot190.0157 (16)0.032 (2)0.036 (2)0.0064 (15)0.0045 (15)0.0018 (17)
Ot200.0244 (19)0.030 (2)0.035 (2)0.0051 (16)0.0044 (16)0.0016 (17)
Ot210.0258 (19)0.027 (2)0.038 (2)0.0036 (16)0.0010 (16)0.0035 (17)
Ot220.034 (2)0.032 (2)0.0249 (19)0.0016 (17)0.0066 (16)0.0107 (16)
Ot230.037 (2)0.033 (2)0.0246 (19)0.0035 (18)0.0027 (16)0.0128 (17)
Ot240.028 (2)0.028 (2)0.039 (2)0.0085 (16)0.0033 (16)0.0072 (17)
K10.0406 (7)0.0402 (7)0.0377 (7)0.0038 (6)0.0044 (6)0.0021 (6)
K20.0540 (9)0.0514 (9)0.0282 (7)0.0170 (7)0.0007 (6)0.0035 (6)
K30.0353 (7)0.0311 (6)0.0360 (7)0.0015 (5)0.0007 (5)0.0057 (5)
Ow10.047 (2)0.0224 (19)0.028 (2)0.0020 (17)0.0025 (17)0.0005 (16)
Ow20.129 (6)0.076 (4)0.053 (3)0.032 (4)0.033 (4)0.021 (3)
Ow30.046 (3)0.066 (4)0.086 (4)0.007 (3)0.021 (3)0.007 (3)
Ow40.031 (2)0.032 (2)0.048 (2)0.0045 (18)0.0050 (18)0.0089 (19)
Ow50.091 (4)0.026 (2)0.025 (2)0.000 (2)0.008 (2)0.0004 (17)
Ow60.046 (3)0.049 (3)0.047 (3)0.003 (2)0.001 (2)0.003 (2)
Ow70.055 (3)0.076 (4)0.049 (3)0.003 (3)0.003 (2)0.002 (3)
Geometric parameters (Å, º) top
Co1—Oc1i1.899 (3)Mo5—K2v3.9393 (19)
Co1—Oc11.899 (3)Mo6—Ot241.707 (4)
Co1—Oc31.909 (3)Mo6—Ot231.713 (4)
Co1—Oc3i1.909 (3)Mo6—Ob16iv1.906 (3)
Co1—Oc21.912 (3)Mo6—Ob181.960 (3)
Co1—Oc2i1.912 (3)Mo6—Oc152.259 (3)
Co1—Mo33.3068 (6)Mo6—Oc13iv2.295 (3)
Co1—Mo13.3111 (6)Oc13—Mo6iv2.295 (3)
Co1—Mo23.3213 (7)Oc1—Ot12ii2.720 (5)
Mo1—Ot81.706 (4)Oc2—Ot7vi2.676 (5)
Mo1—Ot71.715 (4)Oc13—Ot23vii2.691 (5)
Mo1—Ob51.921 (3)Oc14—Ot22v2.809 (5)
Mo1—Ob41.948 (3)Ob16—Mo6iv1.906 (3)
Mo1—Oc3i2.278 (3)Ob16—K2iii2.705 (4)
Mo1—Oc12.283 (3)Ot20—K1v2.884 (4)
Mo1—Mo23.3094 (7)Ot20—K2iii3.128 (4)
Mo2—Ot91.700 (4)Ot21—K1v2.874 (4)
Mo2—Ot101.705 (4)Ot21—K2v3.177 (4)
Mo2—Ob51.943 (3)K1—Ot223.151 (4)
Mo2—Ob61.956 (3)K1—Ow42.731 (5)
Mo2—Oc22.294 (3)K1—Ow6v2.775 (5)
Mo2—Oc12.313 (3)K1—Ow22.834 (7)
Mo2—Mo33.3125 (7)K1—Ot102.964 (4)
Mo2—K3ii3.9106 (15)K1—Ob172.930 (4)
Mo3—Ot111.710 (4)K1—Ot21vi2.874 (4)
Mo3—Ot121.715 (4)K1—Ot20vi2.884 (4)
Mo3—Ob61.895 (3)K1—K2v4.243 (2)
Mo3—Ob4i1.948 (3)K1—K24.942 (2)
Mo3—Oc32.273 (3)K2—Ob16viii2.705 (4)
Mo3—Oc22.286 (3)K2—Ow62.739 (5)
Mo3—Mo1i3.3175 (8)K2—Ot24vii2.739 (4)
Mo3—K33.7063 (15)K2—Ow72.966 (6)
Mo3—K3ii4.0743 (14)K2—Ow32.986 (7)
Oc3—Mo1i2.278 (3)K2—Ot20viii3.128 (4)
Ob4—Mo3i1.948 (3)K2—Ot21vi3.177 (4)
Ob6—K3ii2.676 (4)K2—Ot22vi3.239 (4)
Ot8—K3iii2.728 (4)K2—Ow53.293 (6)
Ot9—K3ii3.363 (5)K2—Mo4viii3.8077 (16)
Co2—Oc13iv1.898 (3)K2—Mo5vi3.9393 (19)
Co2—Oc131.898 (3)K2—K1vi4.243 (2)
Co2—Oc151.908 (3)K3—Ow32.639 (5)
Co2—Oc15iv1.908 (3)K3—Ob6ix2.676 (4)
Co2—Oc14iv1.910 (3)K3—Ot8viii2.728 (4)
Co2—Oc141.910 (3)K3—Ot112.832 (4)
Co2—Mo63.2912 (6)K3—Ot123.165 (4)
Co2—Mo43.3042 (7)K3—Ow72.826 (5)
Co2—Mo53.3447 (6)K3—Ow12.924 (4)
Mo4—Ot201.707 (4)K3—Ot9ix3.363 (5)
Mo4—Ot191.713 (4)K3—Mo2ix3.9106 (15)
Mo4—Ob171.930 (3)K3—Mo3ix4.0743 (14)
Mo4—Ob161.947 (3)Ow6—K1vi2.775 (5)
Mo4—Oc132.292 (3)Ow1—Oc3ix2.657 (5)
Mo4—Oc142.301 (3)Ow1—Ob4viii2.781 (5)
Mo4—Mo6iv3.3028 (7)Ow2—Ow32.731 (8)
Mo4—Mo53.3102 (7)Ow2—Ot24vii3.042 (8)
Mo4—K2iii3.8077 (15)Ow3—Ot24vii3.002 (6)
Mo5—Ot211.702 (4)Ow3—Ot19ix3.017 (7)
Mo5—Ot221.720 (4)Ow3—Ow73.074 (8)
Mo5—Ob171.922 (3)Ow4—Ob5vi2.744 (5)
Mo5—Ob181.932 (3)Ow4—Ow62.757 (6)
Mo5—Oc152.309 (3)Ow5—Oc15x2.637 (5)
Mo5—Oc142.313 (3)Ow5—Ob18vii2.781 (5)
Mo5—Mo63.3278 (8)Ow6—Ot20viii3.083 (6)
Mo5—K13.7913 (16)Ow7—Ot9viii2.850 (7)
Oc1i—Co1—Oc1180.00 (12)Ot24—Mo6—Ob1894.98 (17)
Oc1i—Co1—Oc383.77 (13)Ot23—Mo6—Ob1898.85 (16)
Oc1—Co1—Oc396.23 (13)Ob16iv—Mo6—Ob18151.19 (14)
Oc1i—Co1—Oc3i96.23 (13)Ot24—Mo6—Oc15157.34 (16)
Oc1—Co1—Oc3i83.77 (13)Ot23—Mo6—Oc1594.77 (16)
Oc3—Co1—Oc3i180.0 (2)Ob16iv—Mo6—Oc1583.57 (13)
Oc1i—Co1—Oc295.32 (13)Ob18—Mo6—Oc1572.38 (13)
Oc1—Co1—Oc284.68 (13)Ot24—Mo6—Oc13iv92.08 (16)
Oc3—Co1—Oc284.01 (13)Ot23—Mo6—Oc13iv161.40 (16)
Oc3i—Co1—Oc295.99 (13)Ob16iv—Mo6—Oc13iv72.42 (13)
Oc1i—Co1—Oc2i84.68 (13)Ob18—Mo6—Oc13iv83.91 (13)
Oc1—Co1—Oc2i95.32 (13)Oc15—Mo6—Oc13iv68.38 (11)
Oc3—Co1—Oc2i95.99 (13)Co2—Oc13—Mo4103.73 (14)
Oc3i—Co1—Oc2i84.01 (13)Co2—Oc13—Mo6iv103.02 (13)
Oc2—Co1—Oc2i180.00 (13)Mo4—Oc13—Mo6iv92.11 (11)
Ot8—Mo1—Ot7106.1 (2)Co2—Oc14—Mo4102.98 (13)
Ot8—Mo1—Ob5100.79 (17)Co2—Oc14—Mo5104.35 (14)
Ot7—Mo1—Ob599.08 (17)Mo4—Oc14—Mo591.69 (11)
Ot8—Mo1—Ob496.71 (17)Co2—Oc15—Mo6104.04 (13)
Ot7—Mo1—Ob498.90 (17)Co2—Oc15—Mo5104.58 (13)
Ob5—Mo1—Ob4150.26 (14)Mo6—Oc15—Mo593.52 (12)
Ot8—Mo1—Oc3i159.99 (16)Mo6iv—Ob16—Mo4118.00 (17)
Ot7—Mo1—Oc3i92.21 (16)Mo6iv—Ob16—K2iii133.17 (16)
Ob5—Mo1—Oc3i83.76 (13)Mo4—Ob16—K2iii108.77 (15)
Ob4—Mo1—Oc3i72.06 (12)Mo5—Ob17—Mo4118.47 (17)
Ot8—Mo1—Oc194.78 (16)Mo5—Ob17—K1100.72 (14)
Ot7—Mo1—Oc1158.74 (17)Mo4—Ob17—K1130.33 (15)
Ob5—Mo1—Oc172.65 (13)Mo5—Ob18—Mo6117.54 (17)
Ob4—Mo1—Oc182.13 (13)Mo4—Ot20—K1v143.3 (2)
Oc3i—Mo1—Oc167.76 (11)Mo4—Ot20—K2iii99.73 (16)
Ot9—Mo2—Ot10106.9 (2)K1v—Ot20—K2iii89.70 (11)
Ot9—Mo2—Ob5101.19 (18)Mo5—Ot21—K1v143.7 (2)
Ot10—Mo2—Ob598.56 (18)Mo5—Ot21—K2v103.55 (17)
Ot9—Mo2—Ob696.52 (18)K1v—Ot21—K2v109.44 (12)
Ot10—Mo2—Ob6100.55 (17)Mo5—Ot22—K197.86 (16)
Ob5—Mo2—Ob6148.85 (14)Mo5—Ot22—K2v100.71 (17)
Ot9—Mo2—Oc2154.40 (16)K1—Ot22—K2v83.21 (10)
Ot10—Mo2—Oc297.58 (16)Mo6—Ot24—K2xi165.5 (2)
Ob5—Mo2—Oc282.18 (13)Ow4—K1—Ow6v94.81 (14)
Ob6—Mo2—Oc271.12 (13)Ow4—K1—Ow287.93 (16)
Ot9—Mo2—Oc189.05 (16)Ow6v—K1—Ow2143.21 (18)
Ot10—Mo2—Oc1162.91 (17)Ow4—K1—Ot21vi89.22 (13)
Ob5—Mo2—Oc171.61 (13)Ow6v—K1—Ot21vi134.66 (14)
Ob6—Mo2—Oc183.37 (13)Ow2—K1—Ot21vi81.97 (17)
Oc2—Mo2—Oc167.73 (11)Ow4—K1—Ot20vi83.85 (12)
Ot11—Mo3—Ot12105.05 (18)Ow6v—K1—Ot20vi65.98 (13)
Ot11—Mo3—Ob6102.05 (17)Ow2—K1—Ot20vi150.47 (17)
Ot12—Mo3—Ob698.61 (17)Ot21vi—K1—Ot20vi69.64 (11)
Ot11—Mo3—Ob4i96.03 (17)Ow4—K1—Ob17151.33 (12)
Ot12—Mo3—Ob4i98.74 (16)Ow6v—K1—Ob1798.05 (13)
Ob6—Mo3—Ob4i150.67 (14)Ow2—K1—Ob1766.62 (14)
Ot11—Mo3—Oc3159.31 (15)Ot21vi—K1—Ob1799.53 (11)
Ot12—Mo3—Oc393.73 (15)Ot20vi—K1—Ob17124.80 (11)
Ob6—Mo3—Oc383.25 (13)Ow4—K1—Ot1075.47 (12)
Ob4i—Mo3—Oc372.18 (12)Ow6v—K1—Ot1077.38 (13)
Ot11—Mo3—Oc294.05 (15)Ow2—K1—Ot1067.82 (18)
Ot12—Mo3—Oc2160.33 (15)Ot21vi—K1—Ot10146.24 (13)
Ob6—Mo3—Oc272.32 (13)Ot20vi—K1—Ot10135.97 (12)
Ob4i—Mo3—Oc283.63 (13)Ob17—K1—Ot1082.48 (11)
Oc3—Mo3—Oc268.25 (11)Ow4—K1—Ot22153.40 (12)
Ot11—Mo3—Co1127.49 (13)Ow6v—K1—Ot2285.45 (13)
Ot12—Mo3—Co1127.39 (13)Ow2—K1—Ot22107.67 (17)
Ob6—Mo3—Co175.32 (10)Ot21vi—K1—Ot2272.39 (11)
Ob4i—Mo3—Co175.35 (10)Ot20vi—K1—Ot2271.93 (11)
Oc3—Mo3—Co134.05 (8)Ob17—K1—Ot2253.75 (10)
Oc2—Mo3—Co134.20 (8)Ot10—K1—Ot22130.03 (11)
Co1—Oc1—Mo1104.29 (14)Ob16viii—K2—Ow6116.74 (13)
Co1—Oc1—Mo2103.66 (13)Ob16viii—K2—Ot24vii106.31 (12)
Mo1—Oc1—Mo292.11 (12)Ow6—K2—Ot24vii135.34 (14)
Co1—Oc2—Mo3103.58 (13)Ob16viii—K2—Ow774.31 (13)
Co1—Oc2—Mo2103.92 (13)Ow6—K2—Ow774.70 (16)
Mo3—Oc2—Mo292.65 (11)Ot24vii—K2—Ow7107.80 (15)
Co1—Oc3—Mo3104.16 (13)Ob16viii—K2—Ow3126.31 (15)
Co1—Oc3—Mo1i104.14 (13)Ow6—K2—Ow381.51 (15)
Mo3—Oc3—Mo1i93.59 (11)Ot24vii—K2—Ow363.08 (13)
Mo1—Ob4—Mo3i116.77 (16)Ow7—K2—Ow362.20 (15)
Mo1—Ob5—Mo2117.88 (17)Ob16viii—K2—Ot20viii55.03 (10)
Mo3—Ob6—Mo2118.66 (17)Ow6—K2—Ot20viii62.99 (12)
Mo3—Ob6—K3ii125.20 (16)Ot24vii—K2—Ot20viii161.31 (12)
Mo2—Ob6—K3ii114.30 (15)Ow7—K2—Ot20viii70.36 (14)
Mo1—Ot8—K3iii152.6 (2)Ow3—K2—Ot20viii126.58 (14)
Mo2—Ot9—K3ii95.48 (16)Ob16viii—K2—Ot21vi132.52 (12)
Mo2—Ot10—K1176.1 (2)Ow6—K2—Ot21vi74.73 (13)
Mo3—Ot11—K3106.76 (17)Ot24vii—K2—Ot21vi85.24 (12)
Mo3—Ot12—K394.09 (16)Ow7—K2—Ot21vi146.67 (14)
Oc13iv—Co2—Oc13180.0Ow3—K2—Ot21vi100.27 (14)
Oc13iv—Co2—Oc1584.54 (13)Ot20viii—K2—Ot21vi106.53 (11)
Oc13—Co2—Oc1595.46 (13)Ob16viii—K2—Ot22vi83.84 (11)
Oc13iv—Co2—Oc15iv95.46 (13)Ow6—K2—Ot22vi84.36 (13)
Oc13—Co2—Oc15iv84.54 (13)Ot24vii—K2—Ot22vi112.55 (12)
Oc15—Co2—Oc15iv180.00 (19)Ow7—K2—Ot22vi138.08 (14)
Oc13iv—Co2—Oc14iv85.09 (13)Ow3—K2—Ot22vi149.85 (14)
Oc13—Co2—Oc14iv94.91 (13)Ot20viii—K2—Ot22vi67.79 (10)
Oc15—Co2—Oc14iv96.02 (13)Ot21vi—K2—Ot22vi50.11 (10)
Oc15iv—Co2—Oc14iv83.98 (13)Ob16viii—K2—Ow569.76 (11)
Oc13iv—Co2—Oc1494.91 (13)Ow6—K2—Ow5141.47 (14)
Oc13—Co2—Oc1485.09 (13)Ot24vii—K2—Ow564.25 (11)
Oc15—Co2—Oc1483.98 (13)Ow7—K2—Ow5138.19 (14)
Oc15iv—Co2—Oc1496.02 (13)Ow3—K2—Ow5127.33 (13)
Oc14iv—Co2—Oc14180.0 (2)Ot20viii—K2—Ow5104.08 (11)
Ot20—Mo4—Ot19107.54 (18)Ot21vi—K2—Ow575.15 (11)
Ot20—Mo4—Ob17101.09 (17)Ot22vi—K2—Ow557.81 (11)
Ot19—Mo4—Ob1797.82 (16)Ow3—K3—Ob6ix106.70 (15)
Ot20—Mo4—Ob1696.02 (17)Ow3—K3—Ot8viii119.22 (17)
Ot19—Mo4—Ob16100.51 (17)Ob6ix—K3—Ot8viii112.68 (12)
Ob17—Mo4—Ob16149.79 (14)Ow3—K3—Ow768.36 (18)
Ot20—Mo4—Oc13159.10 (16)Ob6ix—K3—Ow780.05 (15)
Ot19—Mo4—Oc1391.67 (15)Ot8viii—K3—Ow774.98 (15)
Ob17—Mo4—Oc1383.90 (13)Ow3—K3—Ot1181.91 (16)
Ob16—Mo4—Oc1371.81 (12)Ob6ix—K3—Ot11140.51 (11)
Ot20—Mo4—Oc1493.74 (16)Ot8viii—K3—Ot1194.44 (12)
Ot19—Mo4—Oc14158.09 (15)Ow7—K3—Ot11136.61 (15)
Ob17—Mo4—Oc1472.39 (13)Ow3—K3—Ow1157.95 (17)
Ob16—Mo4—Oc1481.88 (13)Ob6ix—K3—Ow181.06 (11)
Oc13—Mo4—Oc1468.19 (11)Ot8viii—K3—Ow174.11 (12)
Ot21—Mo5—Ot22105.13 (19)Ow7—K3—Ow1133.69 (14)
Ot21—Mo5—Ob17101.31 (17)Ot11—K3—Ow179.46 (11)
Ot22—Mo5—Ob1798.18 (17)Ow3—K3—Ot1297.06 (16)
Ot21—Mo5—Ob1897.05 (17)Ob6ix—K3—Ot1286.96 (10)
Ot22—Mo5—Ob1899.82 (16)Ot8viii—K3—Ot12128.56 (12)
Ob17—Mo5—Ob18149.87 (14)Ow7—K3—Ot12156.33 (15)
Ot21—Mo5—Oc15158.26 (16)Ot11—K3—Ot1253.56 (10)
Ot22—Mo5—Oc1595.28 (15)Ow1—K3—Ot1262.22 (11)
Ob17—Mo5—Oc1582.78 (13)Ow3—K3—Ot9ix63.54 (15)
Ob18—Mo5—Oc1571.70 (13)Ob6ix—K3—Ot9ix52.32 (10)
Ot21—Mo5—Oc1493.58 (16)Ot8viii—K3—Ot9ix161.62 (12)
Ot22—Mo5—Oc14160.48 (16)Ow7—K3—Ot9ix90.67 (14)
Ob17—Mo5—Oc1472.25 (13)Ot11—K3—Ot9ix103.91 (11)
Ob18—Mo5—Oc1483.01 (13)Ow1—K3—Ot9ix109.89 (10)
Oc15—Mo5—Oc1467.09 (11)Ot12—K3—Ot9ix65.81 (10)
Ot24—Mo6—Ot23105.9 (2)K3—Ow3—K2107.2 (2)
Ot24—Mo6—Ob16iv101.90 (17)K2—Ow6—K1vi100.64 (16)
Ot23—Mo6—Ob16iv98.72 (17)K3—Ow7—K2102.94 (17)
Symmetry codes: (i) x+1, y1, z+1; (ii) x, y3/2, z+1/2; (iii) x, y, z+1; (iv) x, y1, z+1; (v) x, y1/2, z+1/2; (vi) x, y1/2, z1/2; (vii) x, y1/2, z+1/2; (viii) x, y, z1; (ix) x, y3/2, z1/2; (x) x, y1, z; (xi) x, y+1/2, z+1/2.
Hydrogen-bond geometry (Å) top
D—H···AD···A
Oc1···Ot12ii2.720 (5)
Oc2···Ot7vi2.676 (5)
Oc13···Ot23vii2.691 (5)
Oc14···Ot22v2.809 (5)
Ow1···Oc3ix2.657 (5)
Ow1···Ob4viii2.781 (5)
Ow1···Ob4i3.016 (5)
Ow2···Ow32.731 (8)
Ow2···Ot192.811 (7)
Ow2···Ot24vii3.042 (8)
Ow3···Ot24vii3.002 (6)
Ow3···Ot19ix3.017 (7)
Ow3···Ow73.074 (8)
Ow4···Ob5vi2.744 (5)
Ow4···Ot112.810 (5)
Ow4···Ow62.757 (6)
Ow5···Oc15x2.636 (5)
Ow5···Ob18vii2.779 (5)
Ow5···Ob18vi3.047 (5)
Ow6···Ot20viii3.082 (6)
Ow6···Ot8viii3.100 (6)
Ow7···Ot9viii2.849 (7)
Symmetry codes: (i) x+1, y1, z+1; (ii) x, y3/2, z+1/2; (v) x, y1/2, z+1/2; (vi) x, y1/2, z1/2; (vii) x, y1/2, z+1/2; (viii) x, y, z1; (ix) x, y3/2, z1/2; (x) x, y1, z.
 

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