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In the title compound, (C36H30NP2)[Mg2(C2H3O2)(C5H7O2)4]·H2O, the anion involves two magnesium centres, one bridging acetate, two chelating acetyl­acetonates and two acetyl­acetonates each with one bridging and one non-bridging oxy­gen donor. The water mol­ecule acts as an additional bridge via hydrogen bonds to two acetyl­acetonate O atoms.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536803005713/bt6250sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536803005713/bt6250Isup2.hkl
Contains datablock I

CCDC reference: 209897

Key indicators

  • Single-crystal X-ray study
  • T = 133 K
  • Mean [sigma](C-C) = 0.004 Å
  • R factor = 0.045
  • wR factor = 0.105
  • Data-to-parameter ratio = 14.4

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry


Amber Alert Alert Level B:
PLAT_601 Alert B Structure Contains Solvent Accessible VOIDS of 123.00 A   3
Author response: There is no evidence that these voids are occupied (see residual electron density) and I do not believe that they have a deeper structural significance.

0 Alert Level A = Potentially serious problem
1 Alert Level B = Potential problem
0 Alert Level C = Please check

Comment top

The title compound, (I), arose in small quantities as an unexpected crystalline product during the study of gold–acetylide complexes (see Experimental).

The anion (Fig. 1) involves two magnesium centres with distorted octahedral coordination. The acetate ligand bridges the metal centres. Of the four acetylacetonate ligands, two are chelating (one at each Mg); the other two each have one oxygen (O4 and O8) that bridges both Mg centres and one (O2 and O7) that coordinates to only one Mg. The water molecule bridges the acetylacetonate atoms O2 and O9 by hydrogen bonding. The Mg···Mg distance is 3.1925 (12) Å.

The related structures of hexakis(acetylacetonato)trimagnesium(II) and hexakis(ethylacetoacetato)trimagnesium(II) have been described by Weiß et al. (1985) and Petrov et al. (1992).

Experimental top

An equimolar mixture of 1,2-diethynylbenzene and (PPN)[Au(acac)2] in acetone was stirred at room temperature for 3.5 h and then filtered to remove traces of gold. The resulting solution was concentrated to dryness under reduced pressure; the residue was washed with diethyl ether (4 × 20 ml), filtered and air dried. Recrystallization from dichloromethane and diethyl ether yielded the expected organometallic gold polymer (24% yield), which was characterized by NMR and IR spectroscopy. However, attempts to grow single crystals of this product from a 1:1 mixture of dichloromethane and acetone (as solvent) and diethyl ether (as precipitant) yielded the crystal of the unexpected title compound (as well as amorphous material). Presumably the magnesium came from solvent drying agents. The acetate could have arisen from acac or acetone.

Refinement top

Water H atoms were refined freely, but with O—H distances restrained to be equal. Methyl H atoms were located in difference syntheses, idealized (C—H = 0.98 Å and H—C—H 109.5°) and refined on the basis of rigid groups allowed to rotate but not tip. Other H atoms were included using a riding model with fixed C—H bond lengths of 0.95 Å; Uiso(H) values were fixed at 1.2Ueq of the parent atom. To improve refinement stability, restraints (DELU and SIMU) were applied to displacement parameters of all non-H atoms.

Computing details top

Data collection: SMART (Bruker, 1998); cell refinement: SAINT (Bruker, 1998); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1990); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: XP (Siemens, 1994); software used to prepare material for publication: SHELXL97.

Figures top
[Figure 1] Fig. 1. The anion of the title compound in the crystal. Ellipsoids represent 30% probability levels. H-atom radii are arbitrary. Hydrogen bonds are indicated as dashed lines.
Bis(triphenylphosphine)iminium µ-acetato-di-µ-acetylacetonato-bis[acetylacetonatomagnesate(II)] monohydrate top
Crystal data top
(C36H30NP2)[Mg2(C2H3O2)(C5H7O2)4]·H2OF(000) = 2240
Mr = 1060.65Dx = 1.259 Mg m3
Monoclinic, P21/nMo Kα radiation, λ = 0.71073 Å
a = 19.945 (2) ÅCell parameters from 7821 reflections
b = 14.069 (2) Åθ = 2.5–25°
c = 20.762 (3) ŵ = 0.16 mm1
β = 106.209 (6)°T = 133 K
V = 5594.6 (13) Å3Plate, colourless
Z = 40.32 × 0.18 × 0.03 mm
Data collection top
Bruker SMART 1000 CCD
diffractometer
5934 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tubeRint = 0.087
Graphite monochromatorθmax = 25.0°, θmin = 1.7°
Detector resolution: 8.192 pixels mm-1h = 2323
ω and ϕ scansk = 1616
57401 measured reflectionsl = 2424
9872 independent reflections
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)] = 0.045Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.105H atoms treated by a mixture of independent and constrained refinement
S = 0.92 w = 1/[σ2(Fo2) + (0.05P)2]
where P = (Fo2 + 2Fc2)/3
9872 reflections(Δ/σ)max = 0.001
684 parametersΔρmax = 0.47 e Å3
671 restraintsΔρmin = 0.30 e Å3
Crystal data top
(C36H30NP2)[Mg2(C2H3O2)(C5H7O2)4]·H2OV = 5594.6 (13) Å3
Mr = 1060.65Z = 4
Monoclinic, P21/nMo Kα radiation
a = 19.945 (2) ŵ = 0.16 mm1
b = 14.069 (2) ÅT = 133 K
c = 20.762 (3) Å0.32 × 0.18 × 0.03 mm
β = 106.209 (6)°
Data collection top
Bruker SMART 1000 CCD
diffractometer
5934 reflections with I > 2σ(I)
57401 measured reflectionsRint = 0.087
9872 independent reflections
Refinement top
R[F2 > 2σ(F2)] = 0.045671 restraints
wR(F2) = 0.105H atoms treated by a mixture of independent and constrained refinement
S = 0.92Δρmax = 0.47 e Å3
9872 reflectionsΔρmin = 0.30 e Å3
684 parameters
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
P10.42191 (3)0.65911 (5)0.14956 (3)0.02219 (17)
P20.51267 (3)0.79418 (5)0.24415 (3)0.02287 (17)
N0.48730 (10)0.72242 (15)0.18343 (10)0.0245 (5)
C110.39393 (12)0.68813 (18)0.06165 (12)0.0240 (6)
C120.44079 (13)0.73147 (19)0.03258 (13)0.0313 (7)
H120.48640.74690.05940.038*
C130.42148 (15)0.7521 (2)0.03479 (14)0.0436 (8)
H130.45390.78060.05480.052*
C140.35455 (15)0.7312 (2)0.07317 (14)0.0425 (8)
H140.34100.74610.11970.051*
C150.30726 (14)0.6891 (2)0.04482 (13)0.0355 (7)
H150.26130.67530.07160.043*
C160.32691 (13)0.66679 (19)0.02259 (13)0.0280 (7)
H160.29470.63690.04220.034*
C210.44520 (12)0.53561 (18)0.15850 (12)0.0230 (6)
C220.39833 (14)0.46608 (19)0.12550 (13)0.0313 (7)
H220.35420.48410.09670.038*
C230.41584 (15)0.3711 (2)0.13463 (15)0.0395 (8)
H230.38390.32360.11230.047*
C240.48076 (16)0.3455 (2)0.17681 (15)0.0414 (8)
H240.49280.28010.18330.050*
C250.52738 (15)0.4130 (2)0.20888 (14)0.0375 (7)
H250.57170.39440.23700.045*
C260.51012 (13)0.50835 (19)0.20041 (13)0.0282 (7)
H260.54240.55520.22310.034*
C310.34850 (12)0.67546 (18)0.18264 (12)0.0217 (6)
C320.30432 (13)0.7532 (2)0.16235 (13)0.0322 (7)
H320.31030.79400.12790.039*
C330.25221 (14)0.7707 (2)0.19217 (14)0.0381 (8)
H330.22220.82380.17800.046*
C340.24276 (14)0.7128 (2)0.24209 (14)0.0354 (7)
H340.20630.72550.26220.042*
C350.28601 (14)0.6365 (2)0.26281 (14)0.0352 (7)
H350.27980.59640.29750.042*
C360.33882 (13)0.61787 (19)0.23313 (13)0.0296 (7)
H360.36870.56480.24770.035*
C410.49764 (12)0.74953 (18)0.32009 (12)0.0233 (6)
C420.44168 (13)0.7793 (2)0.34263 (13)0.0334 (7)
H420.41360.83090.32100.040*
C430.42638 (14)0.7346 (2)0.39636 (14)0.0370 (7)
H430.38830.75590.41160.044*
C440.46649 (14)0.6593 (2)0.42747 (14)0.0346 (7)
H440.45580.62830.46410.042*
C450.52200 (14)0.6284 (2)0.40585 (14)0.0346 (7)
H450.54950.57630.42740.042*
C460.53770 (13)0.67349 (19)0.35263 (13)0.0295 (7)
H460.57630.65230.33810.035*
C510.46989 (13)0.90777 (18)0.22658 (14)0.0274 (6)
C520.43253 (14)0.9285 (2)0.16098 (15)0.0391 (8)
H520.43010.88300.12660.047*
C530.39866 (16)1.0154 (2)0.14539 (17)0.0491 (9)
H530.37321.02900.10040.059*
C540.40182 (16)1.0811 (2)0.19446 (18)0.0502 (9)
H540.37771.13970.18360.060*
C550.43974 (17)1.0630 (2)0.25938 (18)0.0515 (9)
H550.44251.10950.29320.062*
C560.47417 (15)0.9766 (2)0.27566 (15)0.0406 (8)
H560.50070.96450.32050.049*
C610.60425 (12)0.81189 (17)0.25425 (12)0.0211 (6)
C620.64216 (13)0.87757 (18)0.30002 (13)0.0285 (7)
H620.62100.90960.32950.034*
C630.71126 (13)0.89618 (19)0.30246 (14)0.0320 (7)
H630.73710.94180.33320.038*
C640.74240 (14)0.8487 (2)0.26040 (14)0.0321 (7)
H640.78960.86180.26220.038*
C650.70527 (13)0.7824 (2)0.21583 (13)0.0318 (7)
H650.72720.74880.18760.038*
C660.63633 (13)0.76471 (19)0.21209 (13)0.0279 (7)
H660.61060.71990.18050.033*
C1110.86813 (14)0.32368 (18)0.00952 (14)0.0342 (7)
H11A0.91880.32430.03000.041*
H11B0.85750.28870.03300.041*
H11C0.84530.29250.04000.041*
C1120.84192 (13)0.42395 (18)0.00338 (14)0.0248 (6)
C1130.82031 (13)0.45767 (18)0.06934 (13)0.0269 (6)
H1130.82440.41600.10410.032*
C1140.79327 (13)0.54791 (19)0.08761 (13)0.0247 (6)
C1150.77505 (14)0.5770 (2)0.16052 (13)0.0351 (7)
H11D0.72420.58000.17880.042*
H11E0.79400.53020.18580.042*
H11F0.79520.63960.16430.042*
C1210.59392 (14)0.5250 (2)0.05313 (16)0.0446 (8)
H12A0.58450.48040.01540.054*
H12B0.55230.56390.04980.054*
H12C0.60570.48950.09540.054*
C1220.65436 (14)0.5886 (2)0.05111 (13)0.0293 (7)
C1230.64187 (13)0.68543 (19)0.04048 (13)0.0301 (7)
H1230.59450.70540.02850.036*
C1240.69178 (13)0.75524 (19)0.04563 (13)0.0264 (6)
C1250.66871 (13)0.85673 (19)0.03821 (15)0.0374 (8)
H12D0.68180.88760.08230.045*
H12E0.61790.85950.01920.045*
H12F0.69130.88960.00830.045*
C1310.89047 (14)0.6287 (2)0.27173 (13)0.0352 (7)
H13A0.86210.57440.27770.042*
H13B0.88470.68090.30100.042*
H13C0.93970.60990.28330.042*
C1320.86732 (12)0.6610 (2)0.19976 (13)0.0251 (6)
C1411.06767 (13)0.8945 (2)0.16354 (14)0.0363 (7)
H14A1.06060.96220.15280.044*
H14B1.10700.87100.14850.044*
H14C1.07770.88560.21210.044*
C1421.00247 (13)0.84001 (19)0.12838 (13)0.0254 (6)
C1431.00972 (13)0.74988 (19)0.10216 (13)0.0285 (7)
H1431.05600.72790.10740.034*
C1440.95620 (13)0.68989 (18)0.06943 (13)0.0265 (6)
C1450.97446 (14)0.59661 (19)0.04343 (15)0.0374 (7)
H14D0.95900.54440.06700.045*
H14E1.02510.59280.05100.045*
H14F0.95120.59180.00470.045*
C1510.80605 (17)1.0370 (2)0.05797 (15)0.0499 (9)
H15A0.84741.01950.07200.060*
H15B0.80381.10620.05420.060*
H15C0.76401.01420.09130.060*
C1520.81044 (13)0.9926 (2)0.00857 (15)0.0328 (7)
C1530.79877 (14)1.04807 (19)0.05984 (15)0.0347 (7)
H1530.78961.11370.05090.042*
C1540.79952 (13)1.0149 (2)0.12361 (15)0.0313 (7)
C1550.78221 (16)1.0824 (2)0.17305 (16)0.0475 (9)
H15D0.73501.06920.17620.057*
H15E0.78461.14790.15790.057*
H15F0.81581.07390.21720.057*
Mg10.80572 (4)0.60725 (6)0.05550 (4)0.0243 (2)
Mg20.84854 (4)0.82136 (6)0.09911 (4)0.0241 (2)
O10.84228 (8)0.47271 (12)0.04795 (9)0.0282 (4)
O20.78170 (9)0.60996 (12)0.04744 (9)0.0287 (4)
O30.71300 (9)0.54911 (12)0.05942 (9)0.0316 (5)
O40.75824 (8)0.73889 (12)0.05953 (8)0.0246 (4)
O50.84854 (9)0.59797 (12)0.15578 (8)0.0284 (4)
O60.86739 (8)0.74914 (12)0.18864 (8)0.0271 (4)
O70.94568 (8)0.87945 (12)0.12574 (9)0.0294 (4)
O80.89090 (8)0.70740 (12)0.05902 (8)0.0237 (4)
O90.82423 (8)0.90349 (12)0.01302 (9)0.0296 (4)
O100.81245 (9)0.93038 (12)0.14365 (9)0.0297 (5)
O110.73891 (11)0.79538 (16)0.09771 (11)0.0410 (6)
H010.7489 (15)0.7364 (16)0.0859 (14)0.053 (10)*
H020.7672 (15)0.831 (2)0.0685 (15)0.075 (13)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
P10.0197 (4)0.0270 (4)0.0190 (4)0.0015 (3)0.0041 (3)0.0017 (3)
P20.0212 (4)0.0260 (4)0.0205 (4)0.0024 (3)0.0043 (3)0.0025 (3)
N0.0212 (11)0.0291 (12)0.0214 (12)0.0002 (10)0.0028 (9)0.0039 (11)
C110.0246 (14)0.0276 (15)0.0192 (15)0.0038 (12)0.0050 (11)0.0000 (12)
C120.0263 (15)0.0435 (18)0.0237 (16)0.0049 (13)0.0065 (12)0.0004 (14)
C130.0417 (18)0.062 (2)0.0314 (18)0.0129 (16)0.0170 (15)0.0076 (17)
C140.0491 (19)0.053 (2)0.0229 (17)0.0023 (16)0.0058 (14)0.0097 (16)
C150.0292 (16)0.048 (2)0.0254 (17)0.0007 (14)0.0012 (13)0.0024 (15)
C160.0251 (14)0.0365 (17)0.0217 (15)0.0003 (13)0.0054 (12)0.0040 (14)
C210.0249 (14)0.0270 (15)0.0183 (15)0.0023 (12)0.0079 (12)0.0004 (12)
C220.0323 (16)0.0332 (16)0.0261 (16)0.0013 (13)0.0044 (13)0.0007 (14)
C230.0494 (19)0.0271 (16)0.042 (2)0.0023 (15)0.0121 (16)0.0064 (15)
C240.059 (2)0.0282 (17)0.041 (2)0.0123 (15)0.0204 (17)0.0035 (15)
C250.0367 (17)0.0434 (19)0.0334 (18)0.0152 (15)0.0117 (14)0.0075 (16)
C260.0252 (15)0.0347 (17)0.0241 (16)0.0036 (13)0.0060 (12)0.0026 (14)
C310.0194 (13)0.0271 (15)0.0174 (14)0.0013 (11)0.0032 (11)0.0023 (12)
C320.0322 (16)0.0371 (17)0.0302 (17)0.0062 (13)0.0135 (13)0.0060 (14)
C330.0325 (16)0.0430 (19)0.0418 (19)0.0157 (14)0.0151 (14)0.0057 (16)
C340.0316 (16)0.0421 (18)0.0383 (19)0.0023 (14)0.0191 (14)0.0097 (16)
C350.0448 (18)0.0349 (17)0.0313 (18)0.0100 (14)0.0196 (15)0.0027 (14)
C360.0306 (15)0.0316 (16)0.0263 (16)0.0011 (13)0.0078 (13)0.0001 (14)
C410.0239 (14)0.0264 (15)0.0186 (15)0.0023 (12)0.0041 (11)0.0071 (12)
C420.0297 (16)0.0437 (18)0.0261 (17)0.0046 (14)0.0065 (13)0.0012 (15)
C430.0304 (16)0.054 (2)0.0291 (18)0.0002 (15)0.0126 (14)0.0035 (16)
C440.0398 (17)0.0413 (18)0.0234 (16)0.0109 (15)0.0097 (14)0.0023 (14)
C450.0366 (17)0.0323 (17)0.0330 (18)0.0023 (14)0.0067 (14)0.0023 (14)
C460.0295 (15)0.0320 (16)0.0279 (17)0.0016 (13)0.0097 (13)0.0044 (14)
C510.0248 (15)0.0263 (15)0.0322 (17)0.0031 (12)0.0096 (13)0.0010 (14)
C520.0412 (18)0.0356 (17)0.0363 (19)0.0073 (14)0.0042 (15)0.0005 (15)
C530.0454 (19)0.046 (2)0.050 (2)0.0150 (16)0.0046 (17)0.0147 (18)
C540.048 (2)0.0364 (19)0.069 (3)0.0222 (16)0.0198 (18)0.0118 (19)
C550.062 (2)0.0365 (19)0.059 (2)0.0160 (17)0.0228 (19)0.0058 (18)
C560.0444 (18)0.0394 (18)0.0364 (19)0.0092 (15)0.0088 (15)0.0051 (16)
C610.0222 (13)0.0219 (14)0.0183 (15)0.0001 (11)0.0039 (11)0.0024 (12)
C620.0311 (15)0.0305 (16)0.0237 (16)0.0032 (13)0.0073 (13)0.0024 (13)
C630.0292 (16)0.0296 (16)0.0321 (17)0.0062 (13)0.0001 (13)0.0004 (14)
C640.0247 (15)0.0408 (18)0.0299 (17)0.0013 (13)0.0063 (13)0.0095 (15)
C650.0289 (15)0.0452 (18)0.0235 (16)0.0022 (14)0.0108 (13)0.0022 (14)
C660.0283 (15)0.0331 (16)0.0212 (16)0.0002 (13)0.0054 (12)0.0045 (13)
C1110.0373 (17)0.0293 (16)0.0372 (18)0.0003 (13)0.0124 (14)0.0017 (14)
C1120.0215 (14)0.0226 (14)0.0319 (17)0.0033 (12)0.0102 (12)0.0022 (14)
C1130.0303 (15)0.0247 (15)0.0279 (16)0.0032 (12)0.0120 (13)0.0054 (13)
C1140.0216 (14)0.0287 (16)0.0250 (16)0.0086 (12)0.0083 (12)0.0037 (13)
C1150.0402 (17)0.0349 (17)0.0299 (17)0.0032 (14)0.0095 (14)0.0012 (14)
C1210.0358 (17)0.0419 (18)0.061 (2)0.0105 (15)0.0212 (16)0.0105 (17)
C1220.0271 (15)0.0388 (17)0.0233 (16)0.0079 (13)0.0093 (13)0.0110 (14)
C1230.0187 (14)0.0377 (17)0.0330 (17)0.0015 (13)0.0058 (12)0.0067 (14)
C1240.0236 (14)0.0346 (16)0.0203 (15)0.0037 (12)0.0050 (12)0.0003 (13)
C1250.0262 (15)0.0364 (17)0.049 (2)0.0076 (13)0.0098 (14)0.0075 (16)
C1310.0422 (17)0.0348 (17)0.0288 (17)0.0026 (14)0.0104 (14)0.0041 (14)
C1320.0202 (14)0.0308 (17)0.0247 (16)0.0005 (12)0.0069 (12)0.0015 (14)
C1410.0273 (15)0.0364 (17)0.046 (2)0.0032 (13)0.0110 (14)0.0032 (15)
C1420.0248 (14)0.0283 (15)0.0250 (16)0.0035 (12)0.0101 (12)0.0031 (13)
C1430.0211 (14)0.0317 (16)0.0346 (17)0.0015 (12)0.0111 (13)0.0001 (14)
C1440.0286 (15)0.0266 (15)0.0268 (16)0.0024 (12)0.0119 (13)0.0044 (13)
C1450.0301 (16)0.0339 (17)0.052 (2)0.0028 (13)0.0172 (14)0.0071 (16)
C1510.061 (2)0.0390 (19)0.050 (2)0.0051 (16)0.0171 (17)0.0181 (17)
C1520.0273 (16)0.0295 (17)0.0404 (19)0.0022 (13)0.0074 (14)0.0062 (15)
C1530.0359 (17)0.0214 (15)0.0464 (19)0.0029 (13)0.0106 (15)0.0061 (15)
C1540.0230 (15)0.0251 (16)0.0453 (19)0.0003 (12)0.0088 (14)0.0021 (15)
C1550.053 (2)0.0309 (18)0.063 (2)0.0038 (15)0.0246 (17)0.0097 (17)
Mg10.0248 (5)0.0237 (5)0.0244 (5)0.0000 (4)0.0069 (4)0.0011 (4)
Mg20.0234 (5)0.0212 (5)0.0281 (5)0.0014 (4)0.0079 (4)0.0007 (4)
O10.0322 (11)0.0264 (10)0.0264 (11)0.0012 (8)0.0087 (9)0.0018 (9)
O20.0327 (10)0.0258 (10)0.0261 (11)0.0011 (9)0.0060 (8)0.0015 (9)
O30.0260 (10)0.0295 (11)0.0392 (12)0.0031 (8)0.0091 (9)0.0010 (9)
O40.0196 (9)0.0272 (10)0.0263 (10)0.0007 (8)0.0056 (8)0.0001 (8)
O50.0343 (11)0.0260 (10)0.0227 (11)0.0029 (9)0.0045 (8)0.0004 (9)
O60.0294 (10)0.0243 (10)0.0279 (11)0.0005 (8)0.0087 (8)0.0018 (9)
O70.0228 (10)0.0269 (10)0.0395 (12)0.0006 (8)0.0103 (9)0.0018 (9)
O80.0219 (9)0.0245 (10)0.0260 (10)0.0016 (8)0.0090 (8)0.0002 (8)
O90.0309 (10)0.0259 (11)0.0321 (11)0.0024 (9)0.0091 (9)0.0031 (9)
O100.0320 (11)0.0231 (10)0.0367 (12)0.0038 (8)0.0138 (9)0.0002 (9)
O110.0537 (14)0.0352 (14)0.0302 (13)0.0055 (12)0.0053 (11)0.0035 (12)
Geometric parameters (Å, º) top
P1—N1.574 (2)C111—C1121.502 (3)
P1—C211.795 (3)C111—H11A0.9800
P1—C311.797 (2)C111—H11B0.9800
P1—C111.800 (3)C111—H11C0.9800
P2—N1.584 (2)C112—O11.266 (3)
P2—C611.797 (2)C112—C1131.399 (4)
P2—C411.798 (3)C113—C1141.390 (4)
P2—C511.800 (3)C113—H1130.9500
C11—C121.387 (3)C114—O21.272 (3)
C11—C161.389 (3)C114—C1151.511 (4)
C12—C131.374 (3)C115—H11D0.9800
C12—H120.9500C115—H11E0.9800
C13—C141.382 (4)C115—H11F0.9800
C13—H130.9500C121—C1221.511 (4)
C14—C151.378 (4)C121—H12A0.9800
C14—H140.9500C121—H12B0.9800
C15—C161.380 (3)C121—H12C0.9800
C15—H150.9500C122—O31.262 (3)
C16—H160.9500C122—C1231.392 (4)
C21—C221.394 (3)C123—C1241.381 (3)
C21—C261.397 (3)C123—H1230.9500
C22—C231.381 (4)C124—O41.296 (3)
C22—H220.9500C124—C1251.495 (4)
C23—C241.393 (4)C125—H12D0.9800
C23—H230.9500C125—H12E0.9800
C24—C251.365 (4)C125—H12F0.9800
C24—H240.9500C131—C1321.506 (4)
C25—C261.384 (4)C131—H13A0.9800
C25—H250.9500C131—H13B0.9800
C26—H260.9500C131—H13C0.9800
C31—C361.380 (3)C132—O51.253 (3)
C31—C321.394 (3)C132—O61.261 (3)
C32—C331.373 (3)C141—C1421.511 (3)
C32—H320.9500C141—H14A0.9800
C33—C341.373 (4)C141—H14B0.9800
C33—H330.9500C141—H14C0.9800
C34—C351.368 (4)C142—O71.249 (3)
C34—H340.9500C142—C1431.403 (3)
C35—C361.386 (3)C143—C1441.382 (3)
C35—H350.9500C143—H1430.9500
C36—H360.9500C144—O81.283 (3)
C41—C421.390 (3)C144—C1451.502 (3)
C41—C461.392 (3)C145—H14D0.9800
C42—C431.387 (4)C145—H14E0.9800
C42—H420.9500C145—H14F0.9800
C43—C441.376 (4)C151—C1521.496 (4)
C43—H430.9500C151—H15A0.9800
C44—C451.376 (4)C151—H15B0.9800
C44—H440.9500C151—H15C0.9800
C45—C461.383 (4)C152—O91.281 (3)
C45—H450.9500C152—C1531.391 (4)
C46—H460.9500C153—C1541.400 (4)
C51—C521.389 (4)C153—H1530.9500
C51—C561.391 (4)C154—O101.262 (3)
C52—C531.391 (4)C154—C1551.508 (4)
C52—H520.9500C155—H15D0.9800
C53—C541.364 (4)C155—H15E0.9800
C53—H530.9500C155—H15F0.9800
C54—C551.373 (4)Mg1—O52.0220 (19)
C54—H540.9500Mg1—O32.0445 (19)
C55—C561.391 (4)Mg1—O12.0501 (19)
C55—H550.9500Mg1—O22.0560 (19)
C56—H560.9500Mg1—O42.0926 (18)
C61—C621.388 (3)Mg1—O82.1926 (18)
C61—C661.389 (3)Mg1—Mg23.1925 (12)
C62—C631.390 (3)Mg2—O102.0243 (19)
C62—H620.9500Mg2—O72.0320 (18)
C63—C641.377 (4)Mg2—O62.0588 (19)
C63—H630.9500Mg2—O92.0692 (19)
C64—C651.376 (4)Mg2—O82.0904 (18)
C64—H640.9500Mg2—O42.1069 (18)
C65—C661.378 (3)O11—H010.87 (2)
C65—H650.9500O11—H020.87 (2)
C66—H660.9500
N—P1—C21110.09 (11)C114—C113—C112124.5 (3)
N—P1—C31114.76 (11)C114—C113—H113117.7
C21—P1—C31107.42 (12)C112—C113—H113117.7
N—P1—C11107.96 (12)O2—C114—C113125.1 (2)
C21—P1—C11108.81 (12)O2—C114—C115115.7 (2)
C31—P1—C11107.66 (11)C113—C114—C115119.1 (2)
N—P2—C61105.65 (11)C114—C115—H11D109.5
N—P2—C41112.38 (12)C114—C115—H11E109.5
C61—P2—C41111.03 (11)H11D—C115—H11E109.5
N—P2—C51112.12 (12)C114—C115—H11F109.5
C61—P2—C51108.02 (11)H11D—C115—H11F109.5
C41—P2—C51107.59 (12)H11E—C115—H11F109.5
P1—N—P2139.22 (14)C122—C121—H12A109.5
C12—C11—C16119.8 (2)C122—C121—H12B109.5
C12—C11—P1119.00 (19)H12A—C121—H12B109.5
C16—C11—P1121.2 (2)C122—C121—H12C109.5
C13—C12—C11120.3 (2)H12A—C121—H12C109.5
C13—C12—H12119.9H12B—C121—H12C109.5
C11—C12—H12119.9O3—C122—C123124.8 (2)
C12—C13—C14119.5 (3)O3—C122—C121116.9 (3)
C12—C13—H13120.2C123—C122—C121118.4 (2)
C14—C13—H13120.2C124—C123—C122126.2 (2)
C15—C14—C13120.8 (3)C124—C123—H123116.9
C15—C14—H14119.6C122—C123—H123116.9
C13—C14—H14119.6O4—C124—C123124.1 (2)
C14—C15—C16119.8 (3)O4—C124—C125117.3 (2)
C14—C15—H15120.1C123—C124—C125118.5 (2)
C16—C15—H15120.1C124—C125—H12D109.5
C15—C16—C11119.8 (2)C124—C125—H12E109.5
C15—C16—H16120.1H12D—C125—H12E109.5
C11—C16—H16120.1C124—C125—H12F109.5
C22—C21—C26119.4 (2)H12D—C125—H12F109.5
C22—C21—P1120.66 (19)H12E—C125—H12F109.5
C26—C21—P1119.9 (2)C132—C131—H13A109.5
C23—C22—C21120.2 (3)C132—C131—H13B109.5
C23—C22—H22119.9H13A—C131—H13B109.5
C21—C22—H22119.9C132—C131—H13C109.5
C22—C23—C24119.5 (3)H13A—C131—H13C109.5
C22—C23—H23120.3H13B—C131—H13C109.5
C24—C23—H23120.3O5—C132—O6125.3 (2)
C25—C24—C23120.9 (3)O5—C132—C131117.1 (2)
C25—C24—H24119.5O6—C132—C131117.6 (2)
C23—C24—H24119.5C142—C141—H14A109.5
C24—C25—C26120.1 (3)C142—C141—H14B109.5
C24—C25—H25120.0H14A—C141—H14B109.5
C26—C25—H25120.0C142—C141—H14C109.5
C25—C26—C21120.0 (3)H14A—C141—H14C109.5
C25—C26—H26120.0H14B—C141—H14C109.5
C21—C26—H26120.0O7—C142—C143125.1 (2)
C36—C31—C32118.6 (2)O7—C142—C141116.3 (2)
C36—C31—P1121.10 (19)C143—C142—C141118.6 (2)
C32—C31—P1119.9 (2)C144—C143—C142126.4 (2)
C33—C32—C31120.0 (3)C144—C143—H143116.8
C33—C32—H32120.0C142—C143—H143116.8
C31—C32—H32120.0O8—C144—C143125.0 (2)
C32—C33—C34121.0 (3)O8—C144—C145116.3 (2)
C32—C33—H33119.5C143—C144—C145118.6 (2)
C34—C33—H33119.5C144—C145—H14D109.5
C35—C34—C33119.7 (3)C144—C145—H14E109.5
C35—C34—H34120.1H14D—C145—H14E109.5
C33—C34—H34120.1C144—C145—H14F109.5
C34—C35—C36120.0 (3)H14D—C145—H14F109.5
C34—C35—H35120.0H14E—C145—H14F109.5
C36—C35—H35120.0C152—C151—H15A109.5
C31—C36—C35120.7 (3)C152—C151—H15B109.5
C31—C36—H36119.6H15A—C151—H15B109.5
C35—C36—H36119.6C152—C151—H15C109.5
C42—C41—C46118.3 (2)H15A—C151—H15C109.5
C42—C41—P2122.4 (2)H15B—C151—H15C109.5
C46—C41—P2118.7 (2)O9—C152—C153124.9 (3)
C43—C42—C41120.8 (3)O9—C152—C151115.5 (3)
C43—C42—H42119.6C153—C152—C151119.5 (3)
C41—C42—H42119.6C152—C153—C154125.2 (3)
C44—C43—C42119.8 (3)C152—C153—H153117.4
C44—C43—H43120.1C154—C153—H153117.4
C42—C43—H43120.1O10—C154—C153125.0 (3)
C43—C44—C45120.3 (3)O10—C154—C155115.7 (3)
C43—C44—H44119.8C153—C154—C155119.3 (3)
C45—C44—H44119.8C154—C155—H15D109.5
C44—C45—C46119.9 (3)C154—C155—H15E109.5
C44—C45—H45120.0H15D—C155—H15E109.5
C46—C45—H45120.0C154—C155—H15F109.5
C45—C46—C41120.8 (3)H15D—C155—H15F109.5
C45—C46—H46119.6H15E—C155—H15F109.5
C41—C46—H46119.6O5—Mg1—O393.44 (8)
C52—C51—C56118.6 (3)O5—Mg1—O187.83 (8)
C52—C51—P2118.6 (2)O3—Mg1—O188.78 (8)
C56—C51—P2122.7 (2)O5—Mg1—O2168.66 (8)
C51—C52—C53120.4 (3)O3—Mg1—O295.62 (8)
C51—C52—H52119.8O1—Mg1—O285.55 (8)
C53—C52—H52119.8O5—Mg1—O494.69 (7)
C54—C53—C52120.3 (3)O3—Mg1—O485.87 (7)
C54—C53—H53119.9O1—Mg1—O4174.21 (8)
C52—C53—H53119.9O2—Mg1—O492.77 (7)
C53—C54—C55120.4 (3)O5—Mg1—O884.64 (7)
C53—C54—H54119.8O3—Mg1—O8163.10 (8)
C55—C54—H54119.8O1—Mg1—O8107.88 (7)
C54—C55—C56120.0 (3)O2—Mg1—O888.64 (7)
C54—C55—H55120.0O4—Mg1—O877.58 (7)
C56—C55—H55120.0O10—Mg2—O790.26 (8)
C51—C56—C55120.4 (3)O10—Mg2—O687.71 (8)
C51—C56—H56119.8O7—Mg2—O691.88 (7)
C55—C56—H56119.8O10—Mg2—O986.79 (8)
C62—C61—C66119.4 (2)O7—Mg2—O989.21 (7)
C62—C61—P2120.92 (19)O6—Mg2—O9174.40 (8)
C66—C61—P2119.49 (19)O10—Mg2—O8176.24 (8)
C61—C62—C63119.7 (2)O7—Mg2—O887.49 (7)
C61—C62—H62120.2O6—Mg2—O889.35 (7)
C63—C62—H62120.2O9—Mg2—O896.18 (8)
C64—C63—C62120.2 (3)O10—Mg2—O4102.78 (7)
C64—C63—H63119.9O7—Mg2—O4166.88 (8)
C62—C63—H63119.9O6—Mg2—O490.07 (7)
C65—C64—C63120.1 (3)O9—Mg2—O490.11 (7)
C65—C64—H64119.9O8—Mg2—O479.56 (7)
C63—C64—H64119.9C112—O1—Mg1130.25 (17)
C64—C65—C66120.1 (3)C114—O2—Mg1129.52 (17)
C64—C65—H65119.9C122—O3—Mg1129.24 (17)
C66—C65—H65119.9C124—O4—Mg1126.47 (16)
C65—C66—C61120.4 (2)C124—O4—Mg2134.34 (16)
C65—C66—H66119.8Mg1—O4—Mg298.97 (7)
C61—C66—H66119.8C132—O5—Mg1131.24 (17)
C112—C111—H11A109.5C132—O6—Mg2129.89 (17)
C112—C111—H11B109.5C142—O7—Mg2128.14 (17)
H11A—C111—H11B109.5C144—O8—Mg2125.75 (16)
C112—C111—H11C109.5C144—O8—Mg1128.52 (16)
H11A—C111—H11C109.5Mg2—O8—Mg196.35 (7)
H11B—C111—H11C109.5C152—O9—Mg2127.05 (18)
O1—C112—C113124.6 (2)C154—O10—Mg2128.98 (18)
O1—C112—C111116.0 (2)H01—O11—H02108 (3)
C113—C112—C111119.3 (2)
C21—P1—N—P2115.0 (2)C142—C143—C144—C145178.6 (3)
C31—P1—N—P26.4 (3)O9—C152—C153—C1540.8 (4)
C11—P1—N—P2126.4 (2)C151—C152—C153—C154178.3 (3)
C61—P2—N—P1167.9 (2)C152—C153—C154—O101.7 (4)
C41—P2—N—P146.7 (2)C152—C153—C154—C155176.8 (3)
C51—P2—N—P174.7 (2)C113—C112—O1—Mg16.1 (4)
N—P1—C11—C1220.6 (2)C111—C112—O1—Mg1175.11 (16)
C21—P1—C11—C1298.9 (2)O5—Mg1—O1—C112173.7 (2)
C31—P1—C11—C12145.0 (2)O3—Mg1—O1—C11292.8 (2)
N—P1—C11—C16160.3 (2)O2—Mg1—O1—C1122.9 (2)
C21—P1—C11—C1680.3 (2)O8—Mg1—O1—C11290.0 (2)
C31—P1—C11—C1635.9 (2)C113—C114—O2—Mg16.4 (4)
C16—C11—C12—C130.9 (4)C115—C114—O2—Mg1174.07 (16)
P1—C11—C12—C13178.3 (2)O5—Mg1—O2—C11451.2 (5)
C11—C12—C13—C141.3 (4)O3—Mg1—O2—C11491.6 (2)
C12—C13—C14—C150.7 (5)O1—Mg1—O2—C1143.2 (2)
C13—C14—C15—C160.4 (5)O4—Mg1—O2—C114177.7 (2)
C14—C15—C16—C110.8 (4)O8—Mg1—O2—C114104.8 (2)
C12—C11—C16—C150.2 (4)C123—C122—O3—Mg13.6 (4)
P1—C11—C16—C15179.3 (2)C121—C122—O3—Mg1176.49 (18)
N—P1—C21—C22172.1 (2)O5—Mg1—O3—C122108.1 (2)
C31—P1—C21—C2262.3 (2)O1—Mg1—O3—C122164.2 (2)
C11—P1—C21—C2254.0 (2)O2—Mg1—O3—C12278.7 (2)
N—P1—C21—C269.8 (2)O4—Mg1—O3—C12213.6 (2)
C31—P1—C21—C26115.8 (2)O8—Mg1—O3—C12225.2 (4)
C11—P1—C21—C26127.9 (2)C123—C124—O4—Mg115.4 (4)
C26—C21—C22—C230.5 (4)C125—C124—O4—Mg1167.78 (18)
P1—C21—C22—C23177.7 (2)C123—C124—O4—Mg2158.0 (2)
C21—C22—C23—C240.3 (4)C125—C124—O4—Mg218.8 (4)
C22—C23—C24—C250.4 (5)O5—Mg1—O4—C124112.3 (2)
C23—C24—C25—C260.8 (5)O3—Mg1—O4—C12419.2 (2)
C24—C25—C26—C210.6 (4)O2—Mg1—O4—C12476.3 (2)
C22—C21—C26—C250.0 (4)O8—Mg1—O4—C124164.3 (2)
P1—C21—C26—C25178.1 (2)O5—Mg1—O4—Mg262.92 (8)
N—P1—C31—C3693.7 (2)O3—Mg1—O4—Mg2156.04 (8)
C21—P1—C31—C3629.0 (2)O2—Mg1—O4—Mg2108.53 (8)
C11—P1—C31—C36146.1 (2)O8—Mg1—O4—Mg220.53 (7)
N—P1—C31—C3279.6 (2)O10—Mg2—O4—C12419.0 (2)
C21—P1—C31—C32157.7 (2)O7—Mg2—O4—C124154.7 (3)
C11—P1—C31—C3240.7 (2)O6—Mg2—O4—C124106.7 (2)
C36—C31—C32—C330.4 (4)O9—Mg2—O4—C12467.7 (2)
P1—C31—C32—C33173.9 (2)O8—Mg2—O4—C124164.0 (2)
C31—C32—C33—C340.1 (4)O10—Mg2—O4—Mg1155.57 (8)
C32—C33—C34—C350.3 (4)O7—Mg2—O4—Mg130.7 (4)
C33—C34—C35—C360.4 (4)O6—Mg2—O4—Mg167.90 (8)
C32—C31—C36—C350.4 (4)O9—Mg2—O4—Mg1117.69 (8)
P1—C31—C36—C35173.8 (2)O8—Mg2—O4—Mg121.42 (7)
C34—C35—C36—C310.0 (4)O6—C132—O5—Mg15.3 (4)
N—P2—C41—C42100.9 (2)C131—C132—O5—Mg1173.58 (16)
C61—P2—C41—C42141.0 (2)O3—Mg1—O5—C132113.9 (2)
C51—P2—C41—C4223.0 (2)O1—Mg1—O5—C132157.4 (2)
N—P2—C41—C4670.3 (2)O2—Mg1—O5—C132103.2 (5)
C61—P2—C41—C4647.8 (2)O4—Mg1—O5—C13227.8 (2)
C51—P2—C41—C46165.84 (19)O8—Mg1—O5—C13249.2 (2)
C46—C41—C42—C430.3 (4)O5—C132—O6—Mg27.3 (4)
P2—C41—C42—C43171.5 (2)C131—C132—O6—Mg2173.83 (16)
C41—C42—C43—C440.7 (4)O10—Mg2—O6—C132150.6 (2)
C42—C43—C44—C450.4 (4)O7—Mg2—O6—C132119.2 (2)
C43—C44—C45—C460.1 (4)O8—Mg2—O6—C13231.7 (2)
C44—C45—C46—C410.5 (4)O4—Mg2—O6—C13247.8 (2)
C42—C41—C46—C450.3 (4)C143—C142—O7—Mg211.6 (4)
P2—C41—C46—C45171.2 (2)C141—C142—O7—Mg2167.59 (18)
N—P2—C51—C5213.1 (3)O10—Mg2—O7—C142161.9 (2)
C61—P2—C51—C52102.9 (2)O6—Mg2—O7—C14274.2 (2)
C41—P2—C51—C52137.1 (2)O9—Mg2—O7—C142111.3 (2)
N—P2—C51—C56168.6 (2)O8—Mg2—O7—C14215.1 (2)
C61—P2—C51—C5675.4 (3)O4—Mg2—O7—C14224.2 (5)
C41—P2—C51—C5644.5 (3)C143—C144—O8—Mg28.5 (4)
C56—C51—C52—C531.7 (4)C145—C144—O8—Mg2171.59 (17)
P2—C51—C52—C53179.9 (2)C143—C144—O8—Mg1146.9 (2)
C51—C52—C53—C540.0 (5)C145—C144—O8—Mg133.2 (3)
C52—C53—C54—C551.5 (5)O7—Mg2—O8—C14413.4 (2)
C53—C54—C55—C561.2 (5)O6—Mg2—O8—C14478.5 (2)
C52—C51—C56—C552.0 (4)O9—Mg2—O8—C144102.3 (2)
P2—C51—C56—C55179.7 (2)O4—Mg2—O8—C144168.7 (2)
C54—C55—C56—C510.6 (5)O7—Mg2—O8—Mg1161.83 (7)
N—P2—C61—C62174.6 (2)O6—Mg2—O8—Mg169.92 (7)
C41—P2—C61—C6263.3 (2)O9—Mg2—O8—Mg1109.24 (7)
C51—P2—C61—C6254.4 (2)O4—Mg2—O8—Mg120.27 (7)
N—P2—C61—C660.3 (2)O5—Mg1—O8—C14471.7 (2)
C41—P2—C61—C66121.8 (2)O3—Mg1—O8—C144155.8 (3)
C51—P2—C61—C66120.5 (2)O1—Mg1—O8—C14414.3 (2)
C66—C61—C62—C630.9 (4)O2—Mg1—O8—C14499.2 (2)
P2—C61—C62—C63174.08 (19)O4—Mg1—O8—C144167.7 (2)
C61—C62—C63—C641.0 (4)O5—Mg1—O8—Mg275.45 (8)
C62—C63—C64—C650.1 (4)O3—Mg1—O8—Mg28.7 (3)
C63—C64—C65—C661.4 (4)O1—Mg1—O8—Mg2161.42 (7)
C64—C65—C66—C611.5 (4)O2—Mg1—O8—Mg2113.70 (8)
C62—C61—C66—C650.4 (4)O4—Mg1—O8—Mg220.56 (7)
P2—C61—C66—C65175.4 (2)C153—C152—O9—Mg210.5 (4)
O1—C112—C113—C1143.1 (4)C151—C152—O9—Mg2170.46 (17)
C111—C112—C113—C114178.1 (2)O10—Mg2—O9—C15214.6 (2)
C112—C113—C114—O23.3 (4)O7—Mg2—O9—C15275.8 (2)
C112—C113—C114—C115177.1 (2)O8—Mg2—O9—C152163.1 (2)
O3—C122—C123—C1248.8 (5)O4—Mg2—O9—C152117.3 (2)
C121—C122—C123—C124171.1 (3)C153—C154—O10—Mg29.3 (4)
C122—C123—C124—O42.1 (4)C155—C154—O10—Mg2172.16 (18)
C122—C123—C124—C125174.7 (3)O7—Mg2—O10—C15475.1 (2)
O7—C142—C143—C1440.1 (4)O6—Mg2—O10—C154166.9 (2)
C141—C142—C143—C144179.1 (3)O9—Mg2—O10—C15414.1 (2)
C142—C143—C144—O81.3 (4)O4—Mg2—O10—C154103.5 (2)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O11—H01···O20.87 (2)1.98 (2)2.851 (3)172 (3)
O11—H02···O90.87 (2)2.03 (2)2.883 (3)169 (3)
C62—H62···O1i0.952.603.362 (3)138
C63—H63···O3i0.952.653.566 (3)163
C25—H25···O6ii0.952.643.428 (3)140
C54—H54···O11iii0.952.673.433 (4)138
Symmetry codes: (i) x+3/2, y+1/2, z+1/2; (ii) x+3/2, y1/2, z+1/2; (iii) x+1, y+2, z.

Experimental details

Crystal data
Chemical formula(C36H30NP2)[Mg2(C2H3O2)(C5H7O2)4]·H2O
Mr1060.65
Crystal system, space groupMonoclinic, P21/n
Temperature (K)133
a, b, c (Å)19.945 (2), 14.069 (2), 20.762 (3)
β (°) 106.209 (6)
V3)5594.6 (13)
Z4
Radiation typeMo Kα
µ (mm1)0.16
Crystal size (mm)0.32 × 0.18 × 0.03
Data collection
DiffractometerBruker SMART 1000 CCD
diffractometer
Absorption correction
No. of measured, independent and
observed [I > 2σ(I)] reflections
57401, 9872, 5934
Rint0.087
(sin θ/λ)max1)0.595
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.045, 0.105, 0.92
No. of reflections9872
No. of parameters684
No. of restraints671
H-atom treatmentH atoms treated by a mixture of independent and constrained refinement
Δρmax, Δρmin (e Å3)0.47, 0.30

Computer programs: SMART (Bruker, 1998), SAINT (Bruker, 1998), SAINT, SHELXS97 (Sheldrick, 1990), SHELXL97 (Sheldrick, 1997), XP (Siemens, 1994), SHELXL97.

Selected geometric parameters (Å, º) top
Mg1—O52.0220 (19)Mg2—O102.0243 (19)
Mg1—O32.0445 (19)Mg2—O72.0320 (18)
Mg1—O12.0501 (19)Mg2—O62.0588 (19)
Mg1—O22.0560 (19)Mg2—O92.0692 (19)
Mg1—O42.0926 (18)Mg2—O82.0904 (18)
Mg1—O82.1926 (18)Mg2—O42.1069 (18)
O5—Mg1—O393.44 (8)O7—Mg2—O887.49 (7)
O5—Mg1—O187.83 (8)O6—Mg2—O889.35 (7)
O3—Mg1—O188.78 (8)O9—Mg2—O896.18 (8)
O5—Mg1—O2168.66 (8)O10—Mg2—O4102.78 (7)
O3—Mg1—O295.62 (8)O7—Mg2—O4166.88 (8)
O1—Mg1—O285.55 (8)O6—Mg2—O490.07 (7)
O5—Mg1—O494.69 (7)O9—Mg2—O490.11 (7)
O3—Mg1—O485.87 (7)O8—Mg2—O479.56 (7)
O1—Mg1—O4174.21 (8)C112—O1—Mg1130.25 (17)
O2—Mg1—O492.77 (7)C114—O2—Mg1129.52 (17)
O5—Mg1—O884.64 (7)C122—O3—Mg1129.24 (17)
O3—Mg1—O8163.10 (8)C124—O4—Mg1126.47 (16)
O1—Mg1—O8107.88 (7)C124—O4—Mg2134.34 (16)
O2—Mg1—O888.64 (7)Mg1—O4—Mg298.97 (7)
O4—Mg1—O877.58 (7)C132—O5—Mg1131.24 (17)
O10—Mg2—O790.26 (8)C132—O6—Mg2129.89 (17)
O10—Mg2—O687.71 (8)C142—O7—Mg2128.14 (17)
O7—Mg2—O691.88 (7)C144—O8—Mg2125.75 (16)
O10—Mg2—O986.79 (8)C144—O8—Mg1128.52 (16)
O7—Mg2—O989.21 (7)Mg2—O8—Mg196.35 (7)
O6—Mg2—O9174.40 (8)C152—O9—Mg2127.05 (18)
O10—Mg2—O8176.24 (8)C154—O10—Mg2128.98 (18)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O11—H01···O20.87 (2)1.98 (2)2.851 (3)172 (3)
O11—H02···O90.87 (2)2.03 (2)2.883 (3)169 (3)
C62—H62···O1i0.952.603.362 (3)138
C63—H63···O3i0.952.653.566 (3)163
C25—H25···O6ii0.952.643.428 (3)140
C54—H54···O11iii0.952.673.433 (4)138
Symmetry codes: (i) x+3/2, y+1/2, z+1/2; (ii) x+3/2, y1/2, z+1/2; (iii) x+1, y+2, z.
 

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