supporting information


Acta Cryst. (2012). E68, m6-m7    [ doi:10.1107/S1600536811051245 ]

Bis([mu]-ferrocene­carboxyl­ato)bis­[aqua­­bis(ferrocene­carboxyl­ato)methano­l­erbium(III)] methanol disolvate

J. Liu, Y. Li and D. Li

Abstract top

In the centrosymmetric title coordination compound, [Er2{Fe(C5H5)(C6H4O2)}6(CH3OH)2(H2O)2]·2CH3OH, the two ErIII ions are bridged by two ferrocene­carboxyl­ate anions as asymmetrically bridging ligands, leading to dimeric cores. The ErIII ion has a distorted dodeca­hedral coordination with six coordinating O atoms derived from the ferrocene­carboxyl­ate ligands and two coordinated O atoms from one water mol­ecule and one methanol mol­ecule. The asymmetric unit comprises a half of the complex mol­ecule and a methanol solvent mol­ecule. Intra­molecular O-H...O and C-H...O inter­actions occur. In the crystal, mol­ecules are linked by inter­molecular O-H...O hydrogen bonds and C-H...O as well as C-H...[pi] inter­actions.

Comment top

In the title compound (Fig. 1, Table 1), the averge bond distance of Er—O is 2.363Å which is shorter than Gd—O, Nd—O and Y—O in the simlar complexes (Hou et al., 2003) and is longer than La—O in the simlar complex (Li et al., 2004). The Er atom is eight-coordinated in a slightly distorted dodecahedron coordination geometry, with six coordinated oxygen atoms provided by ferrocenecarboxylate ligands and two coordinated oxygen atoms from one coordinated water and one coordinated methanol. Furthermore, six ferrocenecarboxylate ligands can be described as three groups (I, II and III). Group I contains two ferrocenecarboxylate ligands acting in tridentate fashion. O1 (or O1A) bridges two metal atoms (Er1 and Er1A), and O2 (or O2A) only coordinates one metal atom Er1 (or Er1A). The two ferrocenecarboxylate ligands belong to group II, in which two oxygen atoms from each ferrocenecarboxylate ligand chelate the Er1 (or Er1A) atom forming four-membered rings. Group III contains two ferrocenecarboxylate ligands acting in unidentate coordination mode. O5 (or O5A) only coordinates to one metal atom Er1 (or Er1A). The crystal packing is through C—H···O intramolecular hydrogen bond interactions. (Table 2, Fig.2).

Related literature top

For related structures, see: Hou et al. (2003); Li et al. (2004).

Experimental top

Ferrocenecarboxylic Acid (0.3 mmol) and tetramethyl ammonium hydroxide (0.3 mmol) were added to a stirred solution of methanol (10 ml) in a Schlenk flask and stirred for 10 min. Then erbium nitrate pentahydrate (0.2 mmol) and sodium dicyandiamide (0.3 mmol) were added to the reactor and the reaction mixture was stirred for 10 h. The resulting clear solution was evaporated at room temperature. The product crystallizes as yellow crystals after one month. The title compound (yield 60%, m.p. 593–598 K). Anal. Calcd (%) for C70H74Er2Fe6O18(Mr = 1872.91): C, 44.89; H, 3.98. Found (%): C, 44.86; H, 4.00.

Refinement top

The H atoms were positioned geometrically, with methyl C—H distances of 0.96 Å, aromatic C—H distances of 0.93 Å, and refined as riding on their parent atoms, with Uiso(H) = 1.5Ueq(C) for the methyl groups, Uiso(H) = 1.2Ueq(C) for the cyclopentadienyl groups. While those of the water molecule were located from the Fourier map, constraining the O—H distances at 0.85 Å.

Computing details top

Data collection: SMART (Bruker, 2007); cell refinement: SAINT (Bruker, 2007); data reduction: SAINT (Bruker, 2007); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: SHELXTL (Sheldrick, 2008); software used to prepare material for publication: SHELXTL (Sheldrick, 2008).

Figures top
[Figure 1] Fig. 1. The asymmetric unit of the title compound, showing 30% probability displacement ellipsoids. Symmetry code for atoms: -x + 1, -y, -z + 1.
[Figure 2] Fig. 2. View of the one-dimensional chain structure in the title compound. H atoms have been omitted for clarity. Symmetry code for atoms: (i) -x+1, -y, -z+1; (ii) -x+2, -y, -z; (iii) -x+1, -y+1, -z+1.
Bis(µ- ferrocenecarboxylato)bis[aquabis(ferrocenecarboxylato)methanolerbium(III)] methanol disolvate top
Crystal data top
[Er2Fe6(C5H5)6(C6H4O2)6(CH4O)2(H2O)2]·2CH4OZ = 1
Mr = 1872.91F(000) = 930
Triclinic, P1Dx = 1.814 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 12.0562 (14) ÅCell parameters from 3903 reflections
b = 12.115 (3) Åθ = 2.2–26.0°
c = 13.3198 (17) ŵ = 3.72 mm1
α = 80.773 (2)°T = 298 K
β = 74.889 (1)°Block, yellow
γ = 66.153 (1)°0.21 × 0.19 × 0.18 mm
V = 1714.6 (5) Å3
Data collection top
Bruker SMART CCD area-detector
diffractometer
5965 independent reflections
Radiation source: fine-focus sealed tube4840 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.023
phi and ω scansθmax = 25.0°, θmin = 1.6°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
h = 1411
Tmin = 0.509, Tmax = 0.554k = 1414
9011 measured reflectionsl = 1515
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)] = 0.033Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.081H-atom parameters constrained
S = 1.00 w = 1/[σ2(Fo2) + (0.0386P)2 + 1.2739P]
where P = (Fo2 + 2Fc2)/3
5965 reflections(Δ/σ)max = 0.001
435 parametersΔρmax = 0.98 e Å3
12 restraintsΔρmin = 0.64 e Å3
Crystal data top
[Er2Fe6(C5H5)6(C6H4O2)6(CH4O)2(H2O)2]·2CH4Oγ = 66.153 (1)°
Mr = 1872.91V = 1714.6 (5) Å3
Triclinic, P1Z = 1
a = 12.0562 (14) ÅMo Kα radiation
b = 12.115 (3) ŵ = 3.72 mm1
c = 13.3198 (17) ÅT = 298 K
α = 80.773 (2)°0.21 × 0.19 × 0.18 mm
β = 74.889 (1)°
Data collection top
Bruker SMART CCD area-detector
diffractometer
5965 independent reflections
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
4840 reflections with I > 2σ(I)
Tmin = 0.509, Tmax = 0.554Rint = 0.023
9011 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.03312 restraints
wR(F2) = 0.081H-atom parameters constrained
S = 1.00Δρmax = 0.98 e Å3
5965 reflectionsΔρmin = 0.64 e Å3
435 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
Er10.57107 (2)0.13041 (2)0.482686 (17)0.02822 (9)
Fe10.29787 (7)0.22670 (7)0.20599 (6)0.0353 (2)
Fe20.61517 (7)0.50027 (7)0.17245 (6)0.03232 (19)
Fe30.92557 (8)0.16874 (8)0.16882 (7)0.0458 (2)
O10.4905 (3)0.0430 (3)0.3963 (3)0.0332 (8)
O20.4237 (4)0.0753 (3)0.3429 (3)0.0416 (9)
O30.7223 (4)0.1034 (3)0.3245 (3)0.0439 (10)
O40.7460 (3)0.0520 (3)0.4395 (3)0.0347 (8)
O50.5175 (3)0.3222 (3)0.4150 (3)0.0350 (9)
O60.6368 (4)0.4088 (3)0.4426 (3)0.0461 (10)
O70.3589 (3)0.2190 (3)0.5529 (3)0.0417 (9)
H7C0.31700.17630.55510.050*
H7D0.31090.29320.55120.050*
O80.7143 (4)0.1897 (4)0.5211 (3)0.0483 (11)
H8A0.70110.26100.50290.072*
O90.2370 (4)0.4566 (4)0.5465 (5)0.0879 (17)
H90.28160.49230.54790.132*
C10.4567 (5)0.0134 (5)0.3250 (4)0.0302 (12)
C20.4530 (5)0.0820 (5)0.2245 (4)0.0321 (12)
C30.4035 (5)0.0641 (5)0.1441 (4)0.0404 (14)
H30.37640.00230.14420.048*
C40.4034 (6)0.1561 (6)0.0653 (4)0.0495 (16)
H40.37640.16560.00400.059*
C50.4506 (5)0.2312 (6)0.0947 (4)0.0485 (16)
H50.46040.29870.05530.058*
C60.4816 (5)0.1893 (5)0.1937 (4)0.0381 (14)
H60.51360.22380.23090.046*
C70.1720 (6)0.2378 (6)0.3435 (5)0.0549 (18)
H70.18400.18350.40120.066*
C80.2005 (6)0.3414 (6)0.3227 (5)0.0581 (18)
H80.23480.36790.36430.070*
C90.1680 (6)0.3987 (6)0.2275 (5)0.0545 (17)
H9A0.17680.46960.19540.065*
C100.1203 (6)0.3293 (7)0.1905 (5)0.0588 (19)
H100.09220.34610.12890.071*
C110.1219 (6)0.2302 (7)0.2618 (5)0.0581 (18)
H110.09470.17030.25600.070*
C120.7856 (5)0.0034 (5)0.3533 (4)0.0353 (13)
C130.9067 (5)0.0722 (6)0.2873 (5)0.0462 (15)
C140.9833 (6)0.1957 (6)0.3047 (6)0.0601 (19)
H140.96830.24740.36150.072*
C151.0859 (6)0.2247 (9)0.2197 (7)0.088 (3)
H151.15100.29960.21060.106*
C161.0736 (8)0.1209 (9)0.1505 (8)0.092 (3)
H161.12970.11600.08870.110*
C170.9635 (7)0.0273 (7)0.1905 (6)0.072 (2)
H170.93250.05040.15970.087*
C180.7570 (7)0.1674 (10)0.1690 (7)0.088 (3)
H180.68460.13300.21850.105*
C190.8381 (9)0.2823 (9)0.1744 (6)0.079 (2)
H190.83020.33970.22820.094*
C200.9348 (7)0.3021 (8)0.0883 (7)0.079 (3)
H201.00290.37410.07380.095*
C210.9119 (11)0.1960 (12)0.0280 (6)0.102 (4)
H210.96160.18220.03500.122*
C220.7968 (12)0.1097 (9)0.0804 (9)0.107 (4)
H220.75730.02970.05770.128*
C230.5589 (5)0.4066 (5)0.3975 (4)0.0310 (12)
C240.5130 (5)0.5054 (5)0.3201 (4)0.0322 (12)
C250.5456 (5)0.6089 (5)0.2942 (4)0.0380 (13)
H250.59150.63030.32830.046*
C260.4961 (6)0.6729 (5)0.2078 (4)0.0463 (15)
H260.50430.74370.17470.056*
C270.4318 (5)0.6115 (5)0.1798 (5)0.0458 (15)
H270.39030.63480.12540.055*
C280.4417 (5)0.5089 (5)0.2491 (4)0.0398 (14)
H280.40720.45280.24850.048*
C290.7650 (6)0.3408 (6)0.1665 (5)0.0549 (17)
H290.77900.28080.22020.066*
C300.7031 (6)0.3494 (6)0.0885 (5)0.0536 (17)
H300.66860.29590.08100.064*
C310.7022 (6)0.4534 (6)0.0234 (4)0.0515 (16)
H310.66670.48050.03460.062*
C320.7636 (5)0.5088 (6)0.0609 (5)0.0478 (16)
H320.77640.57900.03220.057*
C330.8025 (5)0.4399 (6)0.1491 (5)0.0494 (16)
H330.84570.45650.18940.059*
C340.8014 (8)0.1469 (8)0.5851 (7)0.100 (3)
H34A0.79130.07920.62930.150*
H34B0.78830.21020.62720.150*
H34C0.88390.12210.54230.150*
C350.1210 (7)0.5346 (8)0.5549 (8)0.093 (3)
H35A0.10030.58680.60970.140*
H35B0.06620.49160.57060.140*
H35C0.11200.58220.49030.140*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Er10.03273 (15)0.02276 (13)0.03056 (14)0.01187 (10)0.00674 (10)0.00209 (9)
Fe10.0327 (4)0.0373 (5)0.0313 (4)0.0084 (4)0.0092 (4)0.0010 (4)
Fe20.0338 (4)0.0277 (4)0.0331 (4)0.0112 (3)0.0039 (3)0.0023 (3)
Fe30.0375 (5)0.0441 (5)0.0517 (5)0.0144 (4)0.0043 (4)0.0181 (4)
O10.037 (2)0.032 (2)0.034 (2)0.0113 (17)0.0151 (17)0.0020 (16)
O20.060 (3)0.038 (2)0.037 (2)0.028 (2)0.0164 (19)0.0040 (18)
O30.046 (2)0.031 (2)0.045 (2)0.0129 (19)0.0053 (19)0.0032 (18)
O40.037 (2)0.028 (2)0.037 (2)0.0130 (17)0.0046 (17)0.0012 (17)
O50.037 (2)0.026 (2)0.043 (2)0.0159 (17)0.0060 (17)0.0015 (17)
O60.060 (3)0.035 (2)0.051 (2)0.024 (2)0.019 (2)0.0042 (19)
O70.035 (2)0.027 (2)0.059 (2)0.0125 (17)0.0017 (19)0.0025 (18)
O80.056 (3)0.043 (2)0.063 (3)0.029 (2)0.035 (2)0.012 (2)
O90.051 (3)0.035 (3)0.183 (5)0.014 (2)0.034 (3)0.013 (3)
C10.025 (3)0.031 (3)0.032 (3)0.007 (2)0.007 (2)0.002 (2)
C20.032 (3)0.034 (3)0.031 (3)0.013 (2)0.006 (2)0.001 (2)
C30.044 (3)0.041 (3)0.032 (3)0.011 (3)0.005 (3)0.011 (3)
C40.050 (4)0.065 (4)0.022 (3)0.009 (3)0.011 (3)0.001 (3)
C50.043 (4)0.054 (4)0.039 (3)0.017 (3)0.001 (3)0.009 (3)
C60.025 (3)0.052 (4)0.031 (3)0.012 (3)0.007 (2)0.009 (3)
C70.040 (4)0.065 (5)0.037 (3)0.007 (3)0.001 (3)0.010 (3)
C80.049 (4)0.064 (5)0.053 (4)0.009 (4)0.003 (3)0.025 (4)
C90.052 (4)0.038 (4)0.051 (4)0.001 (3)0.004 (3)0.000 (3)
C100.035 (4)0.075 (5)0.052 (4)0.003 (3)0.016 (3)0.002 (4)
C110.037 (4)0.066 (5)0.065 (4)0.017 (3)0.005 (3)0.006 (4)
C120.033 (3)0.030 (3)0.050 (4)0.016 (3)0.009 (3)0.011 (3)
C130.038 (3)0.046 (4)0.062 (4)0.023 (3)0.003 (3)0.017 (3)
C140.041 (4)0.060 (5)0.081 (5)0.004 (3)0.024 (4)0.028 (4)
C150.024 (4)0.106 (7)0.131 (8)0.003 (4)0.007 (4)0.072 (6)
C160.067 (5)0.095 (6)0.117 (6)0.049 (5)0.026 (5)0.043 (5)
C170.063 (5)0.063 (5)0.091 (6)0.040 (4)0.027 (4)0.034 (4)
C180.044 (5)0.127 (9)0.087 (7)0.012 (5)0.009 (5)0.058 (6)
C190.099 (7)0.093 (7)0.075 (6)0.066 (6)0.018 (5)0.011 (5)
C200.057 (5)0.079 (6)0.105 (7)0.020 (4)0.000 (5)0.061 (6)
C210.133 (9)0.163 (11)0.043 (5)0.102 (9)0.007 (5)0.019 (6)
C220.139 (10)0.077 (7)0.114 (8)0.019 (7)0.088 (8)0.009 (6)
C230.032 (3)0.024 (3)0.031 (3)0.009 (2)0.001 (2)0.007 (2)
C240.034 (3)0.022 (3)0.035 (3)0.009 (2)0.002 (2)0.004 (2)
C250.050 (4)0.026 (3)0.039 (3)0.018 (3)0.004 (3)0.007 (2)
C260.055 (4)0.022 (3)0.045 (4)0.005 (3)0.002 (3)0.004 (3)
C270.040 (3)0.040 (4)0.052 (4)0.010 (3)0.014 (3)0.006 (3)
C280.026 (3)0.034 (3)0.055 (4)0.008 (3)0.006 (3)0.004 (3)
C290.052 (4)0.035 (4)0.056 (4)0.005 (3)0.001 (3)0.007 (3)
C300.054 (4)0.044 (4)0.061 (4)0.023 (3)0.009 (3)0.020 (3)
C310.056 (4)0.059 (4)0.031 (3)0.015 (3)0.004 (3)0.007 (3)
C320.042 (4)0.047 (4)0.046 (4)0.020 (3)0.011 (3)0.005 (3)
C330.030 (3)0.057 (4)0.056 (4)0.013 (3)0.004 (3)0.010 (3)
C340.096 (7)0.098 (7)0.143 (8)0.053 (6)0.086 (7)0.036 (6)
C350.053 (5)0.077 (6)0.148 (9)0.008 (4)0.036 (5)0.028 (6)
Geometric parameters (Å, º) top
Er1—O52.247 (3)C4—H40.9300
Er1—O12.280 (3)C5—C61.423 (7)
Er1—O82.311 (3)C5—H50.9300
Er1—O2i2.323 (3)C6—H60.9300
Er1—O72.329 (4)C7—C81.399 (9)
Er1—O32.368 (4)C7—C111.406 (9)
Er1—O42.381 (4)C7—H70.9300
Er1—O1i2.667 (3)C8—C91.414 (8)
Er1—C122.733 (6)C8—H80.9300
Er1—C1i2.882 (5)C9—C101.397 (9)
Fe1—C22.021 (5)C9—H9A0.9300
Fe1—C32.032 (6)C10—C111.403 (9)
Fe1—C72.035 (6)C10—H100.9300
Fe1—C82.037 (6)C11—H110.9300
Fe1—C62.040 (5)C12—C131.477 (8)
Fe1—C102.041 (6)C13—C141.424 (9)
Fe1—C112.042 (6)C13—C171.430 (9)
Fe1—C92.048 (6)C14—C151.407 (10)
Fe1—C52.055 (6)C14—H140.9300
Fe1—C42.062 (6)C15—C161.415 (12)
Fe2—C242.025 (5)C15—H150.9300
Fe2—C332.026 (6)C16—C171.392 (11)
Fe2—C322.034 (5)C16—H160.9300
Fe2—C252.036 (5)C17—H170.9300
Fe2—C292.038 (6)C18—C191.342 (12)
Fe2—C312.039 (6)C18—C221.350 (13)
Fe2—C282.043 (5)C18—H180.9300
Fe2—C302.046 (6)C19—C201.377 (10)
Fe2—C262.048 (6)C19—H190.9300
Fe2—C272.058 (6)C20—C211.368 (12)
Fe3—C212.014 (8)C20—H200.9300
Fe3—C172.022 (7)C21—C221.435 (14)
Fe3—C222.024 (8)C21—H210.9300
Fe3—C132.025 (6)C22—H220.9300
Fe3—C182.026 (8)C23—C241.472 (7)
Fe3—C192.027 (7)C24—C281.420 (7)
Fe3—C202.030 (7)C24—C251.427 (7)
Fe3—C152.033 (7)C25—C261.406 (8)
Fe3—C162.036 (8)C25—H250.9300
Fe3—C142.037 (7)C26—C271.414 (8)
O1—C11.275 (6)C26—H260.9300
O1—Er1i2.667 (3)C27—C281.407 (8)
O2—C11.259 (6)C27—H270.9300
O2—Er1i2.323 (3)C28—H280.9300
O3—C121.264 (6)C29—C301.399 (9)
O4—C121.272 (6)C29—C331.412 (9)
O5—C231.274 (6)C29—H290.9300
O6—C231.250 (6)C30—C311.408 (8)
O7—H7C0.8500C30—H300.9300
O7—H7D0.8500C31—C321.397 (8)
O8—C341.408 (7)C31—H310.9300
O8—H8A0.8200C32—C331.397 (8)
O9—C351.322 (8)C32—H320.9300
O9—H90.8200C33—H330.9300
C1—C21.458 (7)C34—H34A0.9600
C1—Er1i2.882 (5)C34—H34B0.9600
C2—C31.436 (7)C34—H34C0.9600
C2—C61.448 (7)C35—H35A0.9600
C3—C41.403 (8)C35—H35B0.9600
C3—H30.9300C35—H35C0.9600
C4—C51.398 (9)
O5—Er1—O1104.57 (12)C3—C2—C1125.2 (5)
O5—Er1—O877.50 (13)C6—C2—C1126.6 (5)
O1—Er1—O8158.94 (14)C3—C2—Fe169.7 (3)
O5—Er1—O2i123.70 (13)C6—C2—Fe169.8 (3)
O1—Er1—O2i120.32 (12)C1—C2—Fe1119.6 (4)
O8—Er1—O2i72.22 (13)C4—C3—C2108.0 (5)
O5—Er1—O776.11 (12)C4—C3—Fe171.1 (3)
O1—Er1—O777.82 (13)C2—C3—Fe168.8 (3)
O8—Er1—O7122.42 (14)C4—C3—H3126.0
O2i—Er1—O781.74 (14)C2—C3—H3126.0
O5—Er1—O379.75 (13)Fe1—C3—H3125.6
O1—Er1—O381.98 (13)C5—C4—C3108.4 (5)
O8—Er1—O377.76 (14)C5—C4—Fe169.9 (3)
O2i—Er1—O3135.01 (14)C3—C4—Fe168.8 (3)
O7—Er1—O3143.23 (14)C5—C4—H4125.8
O5—Er1—O4133.97 (12)C3—C4—H4125.8
O1—Er1—O480.08 (12)Fe1—C4—H4127.1
O8—Er1—O483.67 (13)C4—C5—C6110.0 (5)
O2i—Er1—O488.41 (13)C4—C5—Fe170.4 (3)
O7—Er1—O4146.75 (12)C6—C5—Fe169.1 (3)
O3—Er1—O455.19 (12)C4—C5—H5125.0
O5—Er1—O1i150.15 (12)C6—C5—H5125.0
O1—Er1—O1i69.17 (12)Fe1—C5—H5127.1
O8—Er1—O1i119.20 (12)C5—C6—C2105.8 (5)
O2i—Er1—O1i51.34 (11)C5—C6—Fe170.2 (3)
O7—Er1—O1i74.04 (12)C2—C6—Fe168.4 (3)
O3—Er1—O1i126.00 (12)C5—C6—H6127.1
O4—Er1—O1i75.02 (11)C2—C6—H6127.1
O5—Er1—C12106.63 (15)Fe1—C6—H6125.8
O1—Er1—C1281.03 (14)C8—C7—C11108.1 (6)
O8—Er1—C1278.36 (15)C8—C7—Fe170.0 (4)
O2i—Er1—C12112.03 (16)C11—C7—Fe170.1 (4)
O7—Er1—C12158.63 (14)C8—C7—H7126.0
O3—Er1—C1227.52 (14)C11—C7—H7126.0
O4—Er1—C1227.72 (14)Fe1—C7—H7125.5
O1i—Er1—C12101.23 (14)C7—C8—C9108.1 (6)
O5—Er1—C1i142.66 (14)C7—C8—Fe169.8 (4)
O1—Er1—C1i95.34 (13)C9—C8—Fe170.2 (4)
O8—Er1—C1i94.91 (14)C7—C8—H8126.0
O2i—Er1—C1i25.18 (13)C9—C8—H8126.0
O7—Er1—C1i77.73 (13)Fe1—C8—H8125.6
O3—Er1—C1i134.95 (14)C10—C9—C8107.5 (6)
O4—Er1—C1i79.96 (13)C10—C9—Fe169.8 (4)
O1i—Er1—C1i26.20 (12)C8—C9—Fe169.3 (4)
C12—Er1—C1i107.47 (16)C10—C9—H9A126.2
C2—Fe1—C341.5 (2)C8—C9—H9A126.2
C2—Fe1—C7106.4 (2)Fe1—C9—H9A126.2
C3—Fe1—C7120.4 (3)C9—C10—C11108.6 (6)
C2—Fe1—C8120.1 (2)C9—C10—Fe170.3 (4)
C3—Fe1—C8155.7 (3)C11—C10—Fe169.9 (4)
C7—Fe1—C840.2 (3)C9—C10—H10125.7
C2—Fe1—C641.8 (2)C11—C10—H10125.7
C3—Fe1—C669.8 (2)Fe1—C10—H10125.7
C7—Fe1—C6124.3 (2)C10—C11—C7107.7 (6)
C8—Fe1—C6107.2 (3)C10—C11—Fe169.9 (4)
C2—Fe1—C10161.3 (3)C7—C11—Fe169.5 (4)
C3—Fe1—C10124.8 (3)C10—C11—H11126.1
C7—Fe1—C1067.6 (3)C7—C11—H11126.1
C8—Fe1—C1067.5 (3)Fe1—C11—H11126.0
C6—Fe1—C10156.2 (3)O3—C12—O4120.3 (5)
C2—Fe1—C11124.0 (3)O3—C12—C13120.1 (5)
C3—Fe1—C11107.2 (3)O4—C12—C13119.6 (5)
C7—Fe1—C1140.3 (3)O3—C12—Er159.9 (3)
C8—Fe1—C1167.6 (3)O4—C12—Er160.5 (3)
C6—Fe1—C11161.4 (2)C13—C12—Er1175.5 (4)
C10—Fe1—C1140.2 (3)C14—C13—C17108.1 (6)
C2—Fe1—C9156.1 (3)C14—C13—C12126.6 (6)
C3—Fe1—C9161.7 (2)C17—C13—C12125.2 (6)
C7—Fe1—C967.8 (3)C14—C13—Fe369.9 (4)
C8—Fe1—C940.5 (2)C17—C13—Fe369.2 (4)
C6—Fe1—C9121.0 (3)C12—C13—Fe3123.5 (4)
C10—Fe1—C939.9 (3)C15—C14—C13107.0 (7)
C11—Fe1—C967.5 (3)C15—C14—Fe369.6 (4)
C2—Fe1—C568.3 (2)C13—C14—Fe369.0 (4)
C3—Fe1—C567.5 (2)C15—C14—H14126.5
C7—Fe1—C5162.4 (3)C13—C14—H14126.5
C8—Fe1—C5126.7 (3)Fe3—C14—H14126.4
C6—Fe1—C540.7 (2)C14—C15—C16108.7 (7)
C10—Fe1—C5122.6 (3)C14—C15—Fe369.9 (4)
C11—Fe1—C5156.5 (3)C16—C15—Fe369.8 (5)
C9—Fe1—C5109.8 (3)C14—C15—H15125.7
C2—Fe1—C468.5 (2)C16—C15—H15125.7
C3—Fe1—C440.1 (2)Fe3—C15—H15126.2
C7—Fe1—C4155.8 (3)C17—C16—C15108.6 (7)
C8—Fe1—C4163.0 (3)C17—C16—Fe369.4 (4)
C6—Fe1—C468.6 (2)C15—C16—Fe369.5 (4)
C10—Fe1—C4109.3 (3)C17—C16—H16125.7
C11—Fe1—C4121.6 (3)C15—C16—H16125.7
C9—Fe1—C4126.4 (2)Fe3—C16—H16126.9
C5—Fe1—C439.7 (2)C16—C17—C13107.6 (7)
C24—Fe2—C33119.1 (2)C16—C17—Fe370.5 (4)
C24—Fe2—C32154.4 (2)C13—C17—Fe369.4 (4)
C33—Fe2—C3240.3 (2)C16—C17—H17126.2
C24—Fe2—C2541.1 (2)C13—C17—H17126.2
C33—Fe2—C25106.1 (2)Fe3—C17—H17125.5
C32—Fe2—C25119.9 (2)C19—C18—C22109.4 (9)
C24—Fe2—C29106.2 (2)C19—C18—Fe370.7 (5)
C33—Fe2—C2940.7 (2)C22—C18—Fe370.5 (5)
C32—Fe2—C2968.0 (2)C19—C18—H18125.3
C25—Fe2—C29123.8 (3)C22—C18—H18125.3
C24—Fe2—C31162.8 (2)Fe3—C18—H18125.1
C33—Fe2—C3167.5 (3)C18—C19—C20109.7 (8)
C32—Fe2—C3140.1 (2)C18—C19—Fe370.6 (5)
C25—Fe2—C31155.7 (2)C20—C19—Fe370.3 (4)
C29—Fe2—C3167.7 (3)C18—C19—H19125.1
C24—Fe2—C2840.9 (2)C20—C19—H19125.1
C33—Fe2—C28155.3 (2)Fe3—C19—H19125.6
C32—Fe2—C28163.5 (2)C21—C20—C19107.1 (8)
C25—Fe2—C2868.4 (2)C21—C20—Fe369.6 (5)
C29—Fe2—C28121.0 (2)C19—C20—Fe370.0 (4)
C31—Fe2—C28127.2 (3)C21—C20—H20126.4
C24—Fe2—C30124.8 (2)C19—C20—H20126.4
C33—Fe2—C3067.7 (3)Fe3—C20—H20125.5
C32—Fe2—C3067.7 (2)C20—C21—C22107.2 (8)
C25—Fe2—C30161.1 (3)C20—C21—Fe370.9 (5)
C29—Fe2—C3040.1 (3)C22—C21—Fe369.6 (5)
C31—Fe2—C3040.3 (2)C20—C21—H21126.4
C28—Fe2—C30109.4 (2)C22—C21—H21126.4
C24—Fe2—C2668.5 (2)Fe3—C21—H21124.8
C33—Fe2—C26124.5 (3)C18—C22—C21106.6 (9)
C32—Fe2—C26108.4 (2)C18—C22—Fe370.6 (5)
C25—Fe2—C2640.3 (2)C21—C22—Fe368.8 (5)
C29—Fe2—C26160.8 (3)C18—C22—H22126.7
C31—Fe2—C26122.6 (2)C21—C22—H22126.7
C28—Fe2—C2667.8 (2)Fe3—C22—H22125.5
C30—Fe2—C26157.8 (3)O6—C23—O5123.0 (5)
C24—Fe2—C2768.4 (2)O6—C23—C24118.8 (5)
C33—Fe2—C27162.1 (3)O5—C23—C24118.2 (5)
C32—Fe2—C27126.7 (2)C28—C24—C25107.2 (5)
C25—Fe2—C2768.0 (2)C28—C24—C23126.9 (5)
C29—Fe2—C27156.7 (3)C25—C24—C23125.5 (5)
C31—Fe2—C27110.5 (3)C28—C24—Fe270.2 (3)
C28—Fe2—C2740.1 (2)C25—C24—Fe269.8 (3)
C30—Fe2—C27123.2 (3)C23—C24—Fe2119.5 (3)
C26—Fe2—C2740.3 (2)C26—C25—C24107.9 (5)
C21—Fe3—C17121.4 (4)C26—C25—Fe270.3 (3)
C21—Fe3—C2241.6 (4)C24—C25—Fe269.0 (3)
C17—Fe3—C22108.7 (4)C26—C25—H25126.0
C21—Fe3—C13156.8 (4)C24—C25—H25126.0
C17—Fe3—C1341.4 (3)Fe2—C25—H25126.2
C22—Fe3—C13120.5 (4)C25—C26—C27108.5 (5)
C21—Fe3—C1867.1 (4)C25—C26—Fe269.4 (3)
C17—Fe3—C18126.9 (4)C27—C26—Fe270.2 (3)
C22—Fe3—C1838.9 (4)C25—C26—H26125.7
C13—Fe3—C18108.6 (3)C27—C26—H26125.7
C21—Fe3—C1966.3 (3)Fe2—C26—H26126.2
C17—Fe3—C19162.8 (4)C28—C27—C26107.8 (5)
C22—Fe3—C1965.7 (4)C28—C27—Fe269.4 (3)
C13—Fe3—C19125.7 (3)C26—C27—Fe269.5 (3)
C18—Fe3—C1938.7 (3)C28—C27—H27126.1
C21—Fe3—C2039.5 (4)C26—C27—H27126.1
C17—Fe3—C20155.6 (3)Fe2—C27—H27126.7
C22—Fe3—C2067.6 (4)C27—C28—C24108.5 (5)
C13—Fe3—C20161.9 (4)C27—C28—Fe270.5 (3)
C18—Fe3—C2066.5 (3)C24—C28—Fe268.9 (3)
C19—Fe3—C2039.7 (3)C27—C28—H28125.7
C21—Fe3—C15125.7 (4)C24—C28—H28125.7
C17—Fe3—C1568.4 (3)Fe2—C28—H28126.4
C22—Fe3—C15164.4 (5)C30—C29—C33107.6 (6)
C13—Fe3—C1568.2 (3)C30—C29—Fe270.3 (4)
C18—Fe3—C15154.8 (4)C33—C29—Fe269.2 (3)
C19—Fe3—C15121.4 (4)C30—C29—H29126.2
C20—Fe3—C15108.2 (3)C33—C29—H29126.2
C21—Fe3—C16108.9 (4)Fe2—C29—H29125.9
C17—Fe3—C1640.1 (3)C29—C30—C31108.0 (6)
C22—Fe3—C16127.4 (5)C29—C30—Fe269.7 (4)
C13—Fe3—C1668.2 (3)C31—C30—Fe269.6 (4)
C18—Fe3—C16163.5 (4)C29—C30—H30126.0
C19—Fe3—C16156.2 (4)C31—C30—H30126.0
C20—Fe3—C16121.5 (3)Fe2—C30—H30126.3
C15—Fe3—C1640.7 (3)C32—C31—C30108.3 (6)
C21—Fe3—C14161.4 (4)C32—C31—Fe269.7 (3)
C17—Fe3—C1469.4 (3)C30—C31—Fe270.1 (3)
C22—Fe3—C14154.4 (4)C32—C31—H31125.9
C13—Fe3—C1441.0 (2)C30—C31—H31125.9
C18—Fe3—C14120.5 (4)Fe2—C31—H31125.9
C19—Fe3—C14108.1 (3)C31—C32—C33107.8 (6)
C20—Fe3—C14124.8 (4)C31—C32—Fe270.1 (3)
C15—Fe3—C1440.5 (3)C33—C32—Fe269.5 (3)
C16—Fe3—C1468.5 (3)C31—C32—H32126.1
C1—O1—Er1162.6 (3)C33—C32—H32126.1
C1—O1—Er1i86.3 (3)Fe2—C32—H32125.8
Er1—O1—Er1i110.83 (12)C32—C33—C29108.4 (6)
C1—O2—Er1i103.1 (3)C32—C33—Fe270.2 (3)
C12—O3—Er192.6 (3)C29—C33—Fe270.1 (3)
C12—O4—Er191.8 (3)C32—C33—H33125.8
C23—O5—Er1138.8 (3)C29—C33—H33125.8
Er1—O7—H7C115.9Fe2—C33—H33125.4
Er1—O7—H7D129.0O8—C34—H34A109.5
H7C—O7—H7D108.7O8—C34—H34B109.5
C34—O8—Er1137.5 (4)H34A—C34—H34B109.5
C34—O8—H8A109.5O8—C34—H34C109.5
Er1—O8—H8A111.4H34A—C34—H34C109.5
C35—O9—H9109.5H34B—C34—H34C109.5
O2—C1—O1119.0 (4)O9—C35—H35A109.5
O2—C1—C2119.7 (5)O9—C35—H35B109.5
O1—C1—C2121.2 (5)H35A—C35—H35B109.5
O2—C1—Er1i51.7 (2)O9—C35—H35C109.5
O1—C1—Er1i67.5 (3)H35A—C35—H35C109.5
C2—C1—Er1i170.1 (4)H35B—C35—H35C109.5
C3—C2—C6107.7 (5)
O5—Er1—O1—C139.5 (11)C18—Fe3—C15—C1449.3 (9)
O8—Er1—O1—C153.5 (13)C19—Fe3—C15—C1481.1 (5)
O2i—Er1—O1—C1175.8 (11)C20—Fe3—C15—C14122.7 (5)
O7—Er1—O1—C1111.5 (11)C16—Fe3—C15—C14119.9 (7)
O3—Er1—O1—C137.6 (11)C21—Fe3—C15—C1677.2 (7)
O4—Er1—O1—C193.5 (11)C17—Fe3—C15—C1636.8 (5)
O1i—Er1—O1—C1171.2 (12)C22—Fe3—C15—C1645.6 (15)
C12—Er1—O1—C165.4 (11)C13—Fe3—C15—C1681.5 (5)
C1i—Er1—O1—C1172.3 (10)C18—Fe3—C15—C16169.2 (7)
O5—Er1—O1—Er1i149.31 (13)C19—Fe3—C15—C16159.0 (5)
O8—Er1—O1—Er1i117.7 (3)C20—Fe3—C15—C16117.4 (5)
O2i—Er1—O1—Er1i4.6 (2)C14—Fe3—C15—C16119.9 (7)
O7—Er1—O1—Er1i77.36 (14)C14—C15—C16—C170.7 (9)
O3—Er1—O1—Er1i133.54 (15)Fe3—C15—C16—C1758.6 (6)
O4—Er1—O1—Er1i77.63 (14)C14—C15—C16—Fe359.3 (5)
O1i—Er1—O1—Er1i0.0C21—Fe3—C16—C17116.6 (7)
C12—Er1—O1—Er1i105.72 (17)C22—Fe3—C16—C1773.7 (7)
C1i—Er1—O1—Er1i1.17 (16)C13—Fe3—C16—C1738.7 (5)
O5—Er1—O3—C12167.5 (3)C18—Fe3—C16—C1743.4 (15)
O1—Er1—O3—C1286.0 (3)C19—Fe3—C16—C17169.4 (8)
O8—Er1—O3—C1288.3 (3)C20—Fe3—C16—C17158.4 (6)
O2i—Er1—O3—C1239.5 (4)C15—Fe3—C16—C17120.2 (8)
O7—Er1—O3—C12143.0 (3)C14—Fe3—C16—C1783.0 (5)
O4—Er1—O3—C122.5 (3)C21—Fe3—C16—C15123.1 (6)
O1i—Er1—O3—C1229.1 (4)C17—Fe3—C16—C15120.2 (8)
C1i—Er1—O3—C123.6 (4)C22—Fe3—C16—C15166.0 (6)
O5—Er1—O4—C1211.1 (4)C13—Fe3—C16—C1581.5 (5)
O1—Er1—O4—C1289.6 (3)C18—Fe3—C16—C15163.7 (10)
O8—Er1—O4—C1277.0 (3)C19—Fe3—C16—C1549.2 (11)
O2i—Er1—O4—C12149.3 (3)C20—Fe3—C16—C1581.4 (6)
O7—Er1—O4—C12138.5 (3)C14—Fe3—C16—C1537.2 (4)
O3—Er1—O4—C122.5 (3)C15—C16—C17—C131.1 (9)
O1i—Er1—O4—C12160.5 (3)Fe3—C16—C17—C1359.7 (5)
C1i—Er1—O4—C12173.1 (3)C15—C16—C17—Fe358.6 (6)
O1—Er1—O5—C23150.0 (5)C14—C13—C17—C161.0 (8)
O8—Er1—O5—C238.4 (5)C12—C13—C17—C16177.4 (6)
O2i—Er1—O5—C2366.8 (5)Fe3—C13—C17—C1660.4 (5)
O7—Er1—O5—C23136.8 (5)C14—C13—C17—Fe359.4 (4)
O3—Er1—O5—C2371.2 (5)C12—C13—C17—Fe3117.0 (6)
O4—Er1—O5—C2359.8 (5)C21—Fe3—C17—C1682.2 (7)
O1i—Er1—O5—C23136.6 (4)C22—Fe3—C17—C16126.4 (7)
C12—Er1—O5—C2365.2 (5)C13—Fe3—C17—C16118.5 (7)
C1i—Er1—O5—C2390.0 (5)C18—Fe3—C17—C16165.9 (6)
O5—Er1—O8—C34166.8 (7)C19—Fe3—C17—C16165.5 (11)
O1—Er1—O8—C3495.1 (8)C20—Fe3—C17—C1649.4 (11)
O2i—Er1—O8—C3434.9 (7)C15—Fe3—C17—C1637.3 (5)
O7—Er1—O8—C34102.4 (7)C14—Fe3—C17—C1680.8 (6)
O3—Er1—O8—C34111.2 (7)C21—Fe3—C17—C13159.3 (5)
O4—Er1—O8—C3455.5 (7)C22—Fe3—C17—C13115.2 (6)
O1i—Er1—O8—C3413.4 (8)C18—Fe3—C17—C1375.7 (6)
C12—Er1—O8—C3483.0 (7)C19—Fe3—C17—C1347.0 (14)
C1i—Er1—O8—C3423.8 (7)C20—Fe3—C17—C13167.8 (7)
Er1i—O2—C1—O14.8 (5)C15—Fe3—C17—C1381.2 (5)
Er1i—O2—C1—C2173.9 (4)C16—Fe3—C17—C13118.5 (7)
Er1—O1—C1—O2167.7 (8)C14—Fe3—C17—C1337.7 (4)
Er1i—O1—C1—O24.1 (5)C21—Fe3—C18—C1980.1 (6)
Er1—O1—C1—C213.7 (14)C17—Fe3—C18—C19166.9 (5)
Er1i—O1—C1—C2174.6 (5)C22—Fe3—C18—C19119.9 (8)
Er1—O1—C1—Er1i171.7 (11)C13—Fe3—C18—C19124.4 (5)
O2—C1—C2—C35.9 (8)C20—Fe3—C18—C1936.9 (5)
O1—C1—C2—C3172.7 (5)C15—Fe3—C18—C1946.0 (10)
Er1i—C1—C2—C323 (3)C16—Fe3—C18—C19159.5 (11)
O2—C1—C2—C6176.7 (5)C14—Fe3—C18—C1980.9 (6)
O1—C1—C2—C62.0 (8)C21—Fe3—C18—C2239.8 (6)
Er1i—C1—C2—C6147.6 (19)C17—Fe3—C18—C2273.2 (7)
O2—C1—C2—Fe190.8 (6)C13—Fe3—C18—C22115.7 (6)
O1—C1—C2—Fe187.8 (5)C19—Fe3—C18—C22119.9 (8)
Er1i—C1—C2—Fe162 (2)C20—Fe3—C18—C2283.0 (6)
C7—Fe1—C2—C3117.6 (4)C15—Fe3—C18—C22165.9 (7)
C8—Fe1—C2—C3159.0 (4)C16—Fe3—C18—C2239.6 (14)
C6—Fe1—C2—C3118.8 (4)C14—Fe3—C18—C22159.2 (6)
C10—Fe1—C2—C349.3 (8)C22—C18—C19—C200.5 (10)
C11—Fe1—C2—C377.1 (4)Fe3—C18—C19—C2059.6 (5)
C9—Fe1—C2—C3170.4 (5)C22—C18—C19—Fe360.1 (7)
C5—Fe1—C2—C380.1 (4)C21—Fe3—C19—C1882.5 (6)
C4—Fe1—C2—C337.3 (3)C17—Fe3—C19—C1837.9 (14)
C3—Fe1—C2—C6118.8 (4)C22—Fe3—C19—C1836.7 (6)
C7—Fe1—C2—C6123.5 (3)C13—Fe3—C19—C1874.4 (6)
C8—Fe1—C2—C682.1 (4)C20—Fe3—C19—C18120.4 (8)
C10—Fe1—C2—C6168.1 (7)C15—Fe3—C19—C18159.0 (5)
C11—Fe1—C2—C6164.1 (3)C16—Fe3—C19—C18165.7 (9)
C9—Fe1—C2—C651.6 (7)C14—Fe3—C19—C18116.5 (6)
C5—Fe1—C2—C638.7 (3)C21—Fe3—C19—C2037.9 (6)
C4—Fe1—C2—C681.5 (3)C17—Fe3—C19—C20158.3 (11)
C3—Fe1—C2—C1119.8 (5)C22—Fe3—C19—C2083.7 (6)
C7—Fe1—C2—C12.1 (5)C13—Fe3—C19—C20165.2 (5)
C8—Fe1—C2—C139.3 (5)C18—Fe3—C19—C20120.4 (8)
C6—Fe1—C2—C1121.4 (5)C15—Fe3—C19—C2080.6 (6)
C10—Fe1—C2—C170.4 (9)C16—Fe3—C19—C2045.3 (11)
C11—Fe1—C2—C142.7 (5)C14—Fe3—C19—C20123.1 (6)
C9—Fe1—C2—C169.8 (7)C18—C19—C20—C210.2 (9)
C5—Fe1—C2—C1160.1 (5)Fe3—C19—C20—C2160.0 (6)
C4—Fe1—C2—C1157.1 (5)C18—C19—C20—Fe359.8 (6)
C6—C2—C3—C40.9 (6)C17—Fe3—C20—C2146.7 (11)
C1—C2—C3—C4173.1 (5)C22—Fe3—C20—C2139.6 (6)
Fe1—C2—C3—C460.6 (4)C13—Fe3—C20—C21160.0 (9)
C6—C2—C3—Fe159.7 (4)C18—Fe3—C20—C2182.0 (6)
C1—C2—C3—Fe1112.5 (5)C19—Fe3—C20—C21118.0 (8)
C2—Fe1—C3—C4118.9 (5)C15—Fe3—C20—C21124.4 (6)
C7—Fe1—C3—C4160.9 (4)C16—Fe3—C20—C2181.7 (7)
C8—Fe1—C3—C4167.5 (6)C14—Fe3—C20—C21166.1 (6)
C6—Fe1—C3—C480.4 (4)C21—Fe3—C20—C19118.0 (8)
C10—Fe1—C3—C478.3 (4)C17—Fe3—C20—C19164.7 (8)
C11—Fe1—C3—C4118.9 (4)C22—Fe3—C20—C1978.4 (6)
C9—Fe1—C3—C448.7 (9)C13—Fe3—C20—C1942.0 (12)
C5—Fe1—C3—C436.7 (3)C18—Fe3—C20—C1936.0 (5)
C7—Fe1—C3—C280.2 (4)C15—Fe3—C20—C19117.6 (6)
C8—Fe1—C3—C248.6 (7)C16—Fe3—C20—C19160.3 (6)
C6—Fe1—C3—C238.5 (3)C14—Fe3—C20—C1975.9 (6)
C10—Fe1—C3—C2162.8 (3)C19—C20—C21—C220.1 (9)
C11—Fe1—C3—C2122.2 (3)Fe3—C20—C21—C2260.4 (6)
C9—Fe1—C3—C2167.6 (7)C19—C20—C21—Fe360.3 (5)
C5—Fe1—C3—C282.2 (3)C17—Fe3—C21—C20159.4 (5)
C4—Fe1—C3—C2118.9 (5)C22—Fe3—C21—C20117.5 (8)
C2—C3—C4—C50.3 (7)C13—Fe3—C21—C20164.4 (6)
Fe1—C3—C4—C558.8 (4)C18—Fe3—C21—C2080.3 (6)
C2—C3—C4—Fe159.2 (4)C19—Fe3—C21—C2038.0 (5)
C2—Fe1—C4—C581.6 (4)C15—Fe3—C21—C2074.7 (7)
C3—Fe1—C4—C5120.2 (5)C16—Fe3—C21—C20116.9 (6)
C7—Fe1—C4—C5163.7 (5)C14—Fe3—C21—C2038.1 (13)
C8—Fe1—C4—C542.1 (10)C17—Fe3—C21—C2283.1 (7)
C6—Fe1—C4—C536.6 (3)C13—Fe3—C21—C2246.8 (10)
C10—Fe1—C4—C5118.2 (4)C18—Fe3—C21—C2237.3 (6)
C11—Fe1—C4—C5160.9 (4)C19—Fe3—C21—C2279.5 (6)
C9—Fe1—C4—C576.9 (4)C20—Fe3—C21—C22117.5 (8)
C2—Fe1—C4—C338.6 (3)C15—Fe3—C21—C22167.8 (6)
C7—Fe1—C4—C343.5 (7)C16—Fe3—C21—C22125.6 (7)
C8—Fe1—C4—C3162.3 (8)C14—Fe3—C21—C22155.7 (10)
C6—Fe1—C4—C383.6 (4)C19—C18—C22—C210.5 (11)
C10—Fe1—C4—C3121.6 (4)Fe3—C18—C22—C2159.7 (6)
C11—Fe1—C4—C378.9 (4)C19—C18—C22—Fe360.2 (6)
C9—Fe1—C4—C3162.9 (4)C20—C21—C22—C180.4 (10)
C5—Fe1—C4—C3120.2 (5)Fe3—C21—C22—C1860.8 (6)
C3—C4—C5—C60.4 (7)C20—C21—C22—Fe361.2 (6)
Fe1—C4—C5—C657.8 (4)C21—Fe3—C22—C18117.5 (9)
C3—C4—C5—Fe158.1 (4)C17—Fe3—C22—C18126.0 (6)
C2—Fe1—C5—C482.0 (4)C13—Fe3—C22—C1882.1 (6)
C3—Fe1—C5—C437.0 (3)C19—Fe3—C22—C1836.5 (5)
C7—Fe1—C5—C4157.6 (8)C20—Fe3—C22—C1879.8 (6)
C8—Fe1—C5—C4165.9 (4)C15—Fe3—C22—C18157.3 (12)
C6—Fe1—C5—C4121.7 (5)C16—Fe3—C22—C18166.8 (5)
C10—Fe1—C5—C481.0 (4)C14—Fe3—C22—C1844.8 (11)
C11—Fe1—C5—C444.4 (8)C17—Fe3—C22—C21116.5 (6)
C9—Fe1—C5—C4123.5 (4)C13—Fe3—C22—C21160.5 (5)
C2—Fe1—C5—C639.7 (3)C18—Fe3—C22—C21117.5 (9)
C3—Fe1—C5—C684.7 (4)C19—Fe3—C22—C2181.0 (6)
C7—Fe1—C5—C635.9 (10)C20—Fe3—C22—C2137.6 (5)
C8—Fe1—C5—C672.5 (5)C15—Fe3—C22—C2139.8 (17)
C10—Fe1—C5—C6157.3 (4)C16—Fe3—C22—C2175.7 (7)
C11—Fe1—C5—C6166.1 (6)C14—Fe3—C22—C21162.3 (7)
C9—Fe1—C5—C6114.8 (4)Er1—O5—C23—O619.6 (8)
C4—Fe1—C5—C6121.7 (5)Er1—O5—C23—C24160.0 (3)
C4—C5—C6—C20.9 (7)O6—C23—C24—C28168.7 (5)
Fe1—C5—C6—C259.5 (4)O5—C23—C24—C2810.9 (8)
C4—C5—C6—Fe158.6 (4)O6—C23—C24—C253.0 (8)
C3—C2—C6—C51.1 (6)O5—C23—C24—C25177.4 (5)
C1—C2—C6—C5173.2 (5)O6—C23—C24—Fe282.2 (5)
Fe1—C2—C6—C560.7 (4)O5—C23—C24—Fe297.4 (5)
C3—C2—C6—Fe159.6 (4)C33—Fe2—C24—C28161.1 (3)
C1—C2—C6—Fe1112.5 (5)C32—Fe2—C24—C28168.2 (5)
C2—Fe1—C6—C5116.9 (5)C25—Fe2—C24—C28117.8 (5)
C3—Fe1—C6—C578.7 (4)C29—Fe2—C24—C28119.0 (4)
C7—Fe1—C6—C5167.6 (4)C31—Fe2—C24—C2852.6 (9)
C8—Fe1—C6—C5126.8 (4)C30—Fe2—C24—C2879.2 (4)
C10—Fe1—C6—C553.7 (8)C26—Fe2—C24—C2880.5 (4)
C11—Fe1—C6—C5162.5 (8)C27—Fe2—C24—C2837.0 (3)
C9—Fe1—C6—C584.8 (4)C33—Fe2—C24—C2581.1 (4)
C4—Fe1—C6—C535.7 (4)C32—Fe2—C24—C2550.4 (7)
C3—Fe1—C6—C238.2 (3)C29—Fe2—C24—C25123.2 (4)
C7—Fe1—C6—C275.5 (4)C31—Fe2—C24—C25170.4 (7)
C8—Fe1—C6—C2116.2 (3)C28—Fe2—C24—C25117.8 (5)
C10—Fe1—C6—C2170.6 (6)C30—Fe2—C24—C25162.9 (4)
C11—Fe1—C6—C245.6 (10)C26—Fe2—C24—C2537.4 (3)
C9—Fe1—C6—C2158.3 (3)C27—Fe2—C24—C2580.9 (4)
C5—Fe1—C6—C2116.9 (5)C33—Fe2—C24—C2339.1 (5)
C4—Fe1—C6—C281.2 (3)C32—Fe2—C24—C2369.8 (7)
C2—Fe1—C7—C8117.5 (4)C25—Fe2—C24—C23120.2 (6)
C3—Fe1—C7—C8160.4 (4)C29—Fe2—C24—C233.0 (5)
C6—Fe1—C7—C875.3 (5)C31—Fe2—C24—C2369.4 (9)
C10—Fe1—C7—C881.2 (4)C28—Fe2—C24—C23122.0 (5)
C11—Fe1—C7—C8118.9 (6)C30—Fe2—C24—C2342.7 (5)
C9—Fe1—C7—C837.9 (4)C26—Fe2—C24—C23157.6 (5)
C5—Fe1—C7—C847.8 (10)C27—Fe2—C24—C23159.0 (5)
C4—Fe1—C7—C8168.6 (5)C28—C24—C25—C260.8 (6)
C2—Fe1—C7—C11123.6 (4)C23—C24—C25—C26172.2 (5)
C3—Fe1—C7—C1180.7 (5)Fe2—C24—C25—C2659.8 (4)
C8—Fe1—C7—C11118.9 (6)C28—C24—C25—Fe260.6 (4)
C6—Fe1—C7—C11165.8 (4)C23—C24—C25—Fe2112.5 (5)
C10—Fe1—C7—C1137.7 (4)C24—Fe2—C25—C26119.2 (5)
C9—Fe1—C7—C1181.0 (4)C33—Fe2—C25—C26124.8 (4)
C5—Fe1—C7—C11166.6 (8)C32—Fe2—C25—C2683.4 (4)
C4—Fe1—C7—C1149.8 (8)C29—Fe2—C25—C26165.6 (4)
C11—C7—C8—C90.0 (7)C31—Fe2—C25—C2654.0 (7)
Fe1—C7—C8—C960.0 (4)C28—Fe2—C25—C2680.7 (4)
C11—C7—C8—Fe160.0 (4)C30—Fe2—C25—C26167.4 (7)
C2—Fe1—C8—C779.5 (4)C27—Fe2—C25—C2637.3 (3)
C3—Fe1—C8—C744.4 (8)C33—Fe2—C25—C24116.0 (3)
C6—Fe1—C8—C7123.2 (4)C32—Fe2—C25—C24157.4 (3)
C10—Fe1—C8—C781.4 (4)C29—Fe2—C25—C2475.2 (4)
C11—Fe1—C8—C737.8 (4)C31—Fe2—C25—C24173.2 (5)
C9—Fe1—C8—C7118.9 (6)C28—Fe2—C25—C2438.5 (3)
C5—Fe1—C8—C7163.8 (4)C30—Fe2—C25—C2448.2 (9)
C4—Fe1—C8—C7164.0 (8)C26—Fe2—C25—C24119.2 (5)
C2—Fe1—C8—C9161.5 (4)C27—Fe2—C25—C2481.9 (3)
C3—Fe1—C8—C9163.4 (6)C24—C25—C26—C270.6 (6)
C7—Fe1—C8—C9118.9 (6)Fe2—C25—C26—C2759.5 (4)
C6—Fe1—C8—C9117.8 (4)C24—C25—C26—Fe259.0 (4)
C10—Fe1—C8—C937.5 (4)C24—Fe2—C26—C2538.1 (3)
C11—Fe1—C8—C981.1 (4)C33—Fe2—C26—C2573.1 (4)
C5—Fe1—C8—C977.3 (5)C32—Fe2—C26—C25114.8 (4)
C4—Fe1—C8—C945.0 (10)C29—Fe2—C26—C2539.0 (9)
C7—C8—C9—C100.2 (7)C31—Fe2—C26—C25156.7 (3)
Fe1—C8—C9—C1059.6 (4)C28—Fe2—C26—C2582.3 (4)
C7—C8—C9—Fe159.8 (4)C30—Fe2—C26—C25169.2 (6)
C2—Fe1—C9—C10161.4 (5)C27—Fe2—C26—C25119.7 (5)
C3—Fe1—C9—C1039.1 (10)C24—Fe2—C26—C2781.6 (4)
C7—Fe1—C9—C1081.2 (4)C33—Fe2—C26—C27167.1 (3)
C8—Fe1—C9—C10118.8 (6)C32—Fe2—C26—C27125.5 (4)
C6—Fe1—C9—C10161.1 (4)C25—Fe2—C26—C27119.7 (5)
C11—Fe1—C9—C1037.5 (4)C29—Fe2—C26—C27158.7 (7)
C5—Fe1—C9—C10117.5 (4)C31—Fe2—C26—C2783.6 (4)
C4—Fe1—C9—C1076.1 (5)C28—Fe2—C26—C2737.4 (3)
C2—Fe1—C9—C842.6 (8)C30—Fe2—C26—C2749.5 (8)
C3—Fe1—C9—C8158.0 (7)C25—C26—C27—C280.1 (7)
C7—Fe1—C9—C837.6 (4)Fe2—C26—C27—C2858.9 (4)
C6—Fe1—C9—C880.1 (4)C25—C26—C27—Fe259.0 (4)
C10—Fe1—C9—C8118.8 (6)C24—Fe2—C27—C2837.6 (3)
C11—Fe1—C9—C881.4 (4)C33—Fe2—C27—C28156.0 (7)
C5—Fe1—C9—C8123.7 (4)C32—Fe2—C27—C28166.3 (4)
C4—Fe1—C9—C8165.1 (4)C25—Fe2—C27—C2882.1 (4)
C8—C9—C10—C110.4 (7)C29—Fe2—C27—C2843.1 (8)
Fe1—C9—C10—C1159.7 (5)C31—Fe2—C27—C28124.0 (4)
C8—C9—C10—Fe159.3 (4)C30—Fe2—C27—C2880.7 (4)
C2—Fe1—C10—C9156.2 (6)C26—Fe2—C27—C28119.3 (5)
C3—Fe1—C10—C9166.0 (4)C24—Fe2—C27—C2681.7 (4)
C7—Fe1—C10—C981.6 (4)C33—Fe2—C27—C2636.7 (10)
C8—Fe1—C10—C938.0 (4)C32—Fe2—C27—C2674.4 (4)
C6—Fe1—C10—C943.6 (8)C25—Fe2—C27—C2637.3 (3)
C11—Fe1—C10—C9119.4 (6)C29—Fe2—C27—C26162.5 (6)
C5—Fe1—C10—C982.2 (4)C31—Fe2—C27—C26116.7 (4)
C4—Fe1—C10—C9124.1 (4)C28—Fe2—C27—C26119.3 (5)
C2—Fe1—C10—C1136.8 (9)C30—Fe2—C27—C26159.9 (3)
C3—Fe1—C10—C1174.6 (5)C26—C27—C28—C240.4 (7)
C7—Fe1—C10—C1137.8 (4)Fe2—C27—C28—C2458.6 (4)
C8—Fe1—C10—C1181.4 (4)C26—C27—C28—Fe259.0 (4)
C6—Fe1—C10—C11163.1 (6)C25—C24—C28—C270.8 (6)
C9—Fe1—C10—C11119.4 (6)C23—C24—C28—C27172.2 (5)
C5—Fe1—C10—C11158.4 (4)Fe2—C24—C28—C2759.6 (4)
C4—Fe1—C10—C11116.5 (4)C25—C24—C28—Fe260.3 (4)
C9—C10—C11—C70.4 (7)C23—C24—C28—Fe2112.6 (5)
Fe1—C10—C11—C759.5 (4)C24—Fe2—C28—C27119.9 (5)
C9—C10—C11—Fe159.9 (5)C33—Fe2—C28—C27162.6 (6)
C8—C7—C11—C100.3 (7)C32—Fe2—C28—C2742.1 (10)
Fe1—C7—C11—C1059.7 (5)C25—Fe2—C28—C2781.1 (4)
C8—C7—C11—Fe159.9 (4)C29—Fe2—C28—C27161.6 (4)
C2—Fe1—C11—C10166.6 (4)C31—Fe2—C28—C2777.3 (4)
C3—Fe1—C11—C10124.1 (4)C30—Fe2—C28—C27118.9 (4)
C7—Fe1—C11—C10118.9 (6)C26—Fe2—C28—C2737.5 (4)
C8—Fe1—C11—C1081.2 (4)C33—Fe2—C28—C2442.8 (7)
C6—Fe1—C11—C10158.4 (8)C32—Fe2—C28—C24161.9 (8)
C9—Fe1—C11—C1037.2 (4)C25—Fe2—C28—C2438.7 (3)
C5—Fe1—C11—C1051.0 (9)C29—Fe2—C28—C2478.6 (4)
C4—Fe1—C11—C1082.7 (5)C31—Fe2—C28—C24162.8 (3)
C2—Fe1—C11—C774.5 (5)C30—Fe2—C28—C24121.2 (3)
C3—Fe1—C11—C7117.0 (4)C26—Fe2—C28—C2482.3 (3)
C8—Fe1—C11—C737.7 (4)C27—Fe2—C28—C24119.9 (5)
C6—Fe1—C11—C739.5 (11)C24—Fe2—C29—C30125.3 (4)
C10—Fe1—C11—C7118.9 (6)C33—Fe2—C29—C30118.6 (5)
C9—Fe1—C11—C781.6 (4)C32—Fe2—C29—C3081.1 (4)
C5—Fe1—C11—C7169.9 (6)C25—Fe2—C29—C30166.8 (3)
C4—Fe1—C11—C7158.4 (4)C31—Fe2—C29—C3037.6 (4)
Er1—O3—C12—O44.5 (5)C28—Fe2—C29—C3083.4 (4)
Er1—O3—C12—C13174.8 (4)C26—Fe2—C29—C30163.9 (6)
Er1—O4—C12—O34.5 (5)C27—Fe2—C29—C3052.5 (8)
Er1—O4—C12—C13174.9 (4)C24—Fe2—C29—C33116.0 (4)
O5—Er1—C12—O312.8 (3)C32—Fe2—C29—C3337.5 (4)
O1—Er1—C12—O389.8 (3)C25—Fe2—C29—C3374.6 (4)
O8—Er1—C12—O385.8 (3)C31—Fe2—C29—C3381.0 (4)
O2i—Er1—C12—O3151.0 (3)C28—Fe2—C29—C33157.9 (4)
O7—Er1—C12—O381.5 (5)C30—Fe2—C29—C33118.6 (5)
O4—Er1—C12—O3175.6 (5)C26—Fe2—C29—C3345.3 (9)
O1i—Er1—C12—O3156.4 (3)C27—Fe2—C29—C33171.1 (6)
C1i—Er1—C12—O3177.3 (3)C33—C29—C30—C310.1 (7)
O5—Er1—C12—O4171.7 (3)Fe2—C29—C30—C3159.3 (4)
O1—Er1—C12—O485.7 (3)C33—C29—C30—Fe259.4 (4)
O8—Er1—C12—O498.6 (3)C24—Fe2—C30—C2972.6 (4)
O2i—Er1—C12—O433.5 (3)C33—Fe2—C30—C2938.2 (4)
O7—Er1—C12—O494.0 (5)C32—Fe2—C30—C2981.9 (4)
O3—Er1—C12—O4175.6 (5)C25—Fe2—C30—C2935.9 (9)
O1i—Er1—C12—O419.2 (3)C31—Fe2—C30—C29119.2 (6)
C1i—Er1—C12—O47.1 (3)C28—Fe2—C30—C29115.5 (4)
O5—Er1—C12—C1379 (6)C26—Fe2—C30—C29166.1 (6)
O1—Er1—C12—C13178 (6)C27—Fe2—C30—C29157.9 (4)
O8—Er1—C12—C136 (6)C24—Fe2—C30—C31168.2 (4)
O2i—Er1—C12—C1359 (6)C33—Fe2—C30—C3181.1 (4)
O7—Er1—C12—C13173 (5)C32—Fe2—C30—C3137.4 (4)
O3—Er1—C12—C1392 (6)C25—Fe2—C30—C31155.1 (7)
O4—Er1—C12—C1393 (6)C29—Fe2—C30—C31119.2 (6)
O1i—Er1—C12—C13112 (6)C28—Fe2—C30—C31125.2 (4)
C1i—Er1—C12—C1385 (6)C26—Fe2—C30—C3146.8 (8)
O3—C12—C13—C14174.4 (5)C27—Fe2—C30—C3182.8 (4)
O4—C12—C13—C146.3 (9)C29—C30—C31—C320.2 (7)
Er1—C12—C13—C1496 (6)Fe2—C30—C31—C3259.5 (4)
O3—C12—C13—C171.3 (9)C29—C30—C31—Fe259.3 (4)
O4—C12—C13—C17178.0 (5)C24—Fe2—C31—C32154.0 (7)
Er1—C12—C13—C1788 (6)C33—Fe2—C31—C3237.8 (4)
O3—C12—C13—Fe385.6 (6)C25—Fe2—C31—C3241.4 (8)
O4—C12—C13—Fe395.1 (6)C29—Fe2—C31—C3281.9 (4)
Er1—C12—C13—Fe3175 (5)C28—Fe2—C31—C32165.3 (4)
C21—Fe3—C13—C14169.3 (8)C30—Fe2—C31—C32119.3 (6)
C17—Fe3—C13—C14119.5 (6)C26—Fe2—C31—C3279.8 (4)
C22—Fe3—C13—C14156.5 (5)C27—Fe2—C31—C32123.1 (4)
C18—Fe3—C13—C14115.4 (5)C24—Fe2—C31—C3034.7 (10)
C19—Fe3—C13—C1476.0 (5)C33—Fe2—C31—C3081.5 (4)
C20—Fe3—C13—C1444.2 (10)C32—Fe2—C31—C30119.3 (6)
C15—Fe3—C13—C1437.9 (5)C25—Fe2—C31—C30160.7 (6)
C16—Fe3—C13—C1481.9 (5)C29—Fe2—C31—C3037.4 (4)
C21—Fe3—C13—C1749.8 (9)C28—Fe2—C31—C3075.4 (5)
C22—Fe3—C13—C1784.0 (6)C26—Fe2—C31—C30160.9 (4)
C18—Fe3—C13—C17125.1 (5)C27—Fe2—C31—C30117.6 (4)
C19—Fe3—C13—C17164.6 (5)C30—C31—C32—C330.1 (7)
C20—Fe3—C13—C17163.7 (9)Fe2—C31—C32—C3359.6 (4)
C15—Fe3—C13—C1781.6 (5)C30—C31—C32—Fe259.7 (4)
C16—Fe3—C13—C1737.6 (5)C24—Fe2—C32—C31162.5 (5)
C14—Fe3—C13—C17119.5 (6)C33—Fe2—C32—C31118.8 (6)
C21—Fe3—C13—C1269.5 (10)C25—Fe2—C32—C31161.7 (4)
C17—Fe3—C13—C12119.3 (7)C29—Fe2—C32—C3181.0 (4)
C22—Fe3—C13—C1235.2 (7)C28—Fe2—C32—C3145.5 (10)
C18—Fe3—C13—C125.8 (7)C30—Fe2—C32—C3137.6 (4)
C19—Fe3—C13—C1245.3 (7)C26—Fe2—C32—C31119.1 (4)
C20—Fe3—C13—C1277.0 (11)C27—Fe2—C32—C3178.1 (5)
C15—Fe3—C13—C12159.2 (6)C24—Fe2—C32—C3343.7 (7)
C16—Fe3—C13—C12156.9 (7)C25—Fe2—C32—C3379.5 (4)
C14—Fe3—C13—C12121.3 (7)C29—Fe2—C32—C3337.9 (4)
C17—C13—C14—C150.6 (7)C31—Fe2—C32—C33118.8 (6)
C12—C13—C14—C15176.9 (5)C28—Fe2—C32—C33164.3 (8)
Fe3—C13—C14—C1559.5 (4)C30—Fe2—C32—C3381.3 (4)
C17—C13—C14—Fe358.9 (5)C26—Fe2—C32—C33122.1 (4)
C12—C13—C14—Fe3117.4 (6)C27—Fe2—C32—C33163.1 (4)
C21—Fe3—C14—C1548.2 (12)C31—C32—C33—C290.1 (7)
C17—Fe3—C14—C1580.5 (5)Fe2—C32—C33—C2960.0 (4)
C22—Fe3—C14—C15171.0 (8)C31—C32—C33—Fe259.9 (4)
C13—Fe3—C14—C15118.5 (6)C30—C29—C33—C320.0 (7)
C18—Fe3—C14—C15158.0 (6)Fe2—C29—C33—C3260.0 (4)
C19—Fe3—C14—C15117.5 (6)C30—C29—C33—Fe260.1 (4)
C20—Fe3—C14—C1576.8 (6)C24—Fe2—C33—C32160.0 (3)
C16—Fe3—C14—C1537.4 (5)C25—Fe2—C33—C32117.4 (4)
C21—Fe3—C14—C13166.7 (9)C29—Fe2—C33—C32119.1 (6)
C17—Fe3—C14—C1337.9 (4)C31—Fe2—C33—C3237.7 (4)
C22—Fe3—C14—C1352.6 (10)C28—Fe2—C33—C32169.4 (5)
C18—Fe3—C14—C1383.5 (5)C30—Fe2—C33—C3281.4 (4)
C19—Fe3—C14—C13124.0 (4)C26—Fe2—C33—C3277.3 (4)
C20—Fe3—C14—C13164.7 (4)C27—Fe2—C33—C3249.4 (10)
C15—Fe3—C14—C13118.5 (6)C24—Fe2—C33—C2980.9 (4)
C16—Fe3—C14—C1381.1 (4)C32—Fe2—C33—C29119.1 (6)
C13—C14—C15—C160.1 (8)C25—Fe2—C33—C29123.5 (4)
Fe3—C14—C15—C1659.2 (6)C31—Fe2—C33—C2981.4 (4)
C13—C14—C15—Fe359.1 (4)C28—Fe2—C33—C2950.3 (8)
C21—Fe3—C15—C14163.0 (5)C30—Fe2—C33—C2937.6 (4)
C17—Fe3—C15—C1483.1 (5)C26—Fe2—C33—C29163.6 (4)
C22—Fe3—C15—C14165.4 (13)C27—Fe2—C33—C29168.5 (7)
C13—Fe3—C15—C1438.4 (4)
Symmetry code: (i) x+1, y, z+1.
Hydrogen-bond geometry (Å, º) top
Cg1 is the centroid of the [please define] ring.
D—H···AD—HH···AD···AD—H···A
C20—H20···Cg1ii0.933.183.823 (8)128
O7—H7C···O4i0.851.932.765 (5)168
O8—H8A···O60.821.792.574 (5)160
O9—H9···O6iii0.821.872.682 (6)172
C7—H7···O4i0.932.553.465 (7)167
C29—H29···O30.932.603.414 (7)147
C34—H34A···O2i0.962.543.051 (9)114
Symmetry codes: (i) x+1, y, z+1; (ii) x+2, y, z; (iii) x+1, y+1, z+1.

Experimental details

Crystal data
Chemical formula[Er2Fe6(C5H5)6(C6H4O2)6(CH4O)2(H2O)2]·2CH4O
Mr1872.91
Crystal system, space groupTriclinic, P1
Temperature (K)298
a, b, c (Å)12.0562 (14), 12.115 (3), 13.3198 (17)
α, β, γ (°)80.773 (2), 74.889 (1), 66.153 (1)
V3)1714.6 (5)
Z1
Radiation typeMo Kα
µ (mm1)3.72
Crystal size (mm)0.21 × 0.19 × 0.18
Data collection
DiffractometerBruker SMART CCD area-detector
diffractometer
Absorption correctionMulti-scan
(SADABS; Sheldrick, 1996)
Tmin, Tmax0.509, 0.554
No. of measured, independent and
observed [I > 2σ(I)] reflections
9011, 5965, 4840
Rint0.023
(sin θ/λ)max1)0.595
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.033, 0.081, 1.00
No. of reflections5965
No. of parameters435
No. of restraints12
H-atom treatmentH-atom parameters constrained
Δρmax, Δρmin (e Å3)0.98, 0.64

Computer programs: SMART (Bruker, 2007), SAINT (Bruker, 2007), SHELXS97 (Sheldrick, 2008), SHELXL97 (Sheldrick, 2008), SHELXTL (Sheldrick, 2008).

Selected bond lengths (Å) top
Er1—O52.247 (3)Er1—O72.329 (4)
Er1—O12.280 (3)Er1—O32.368 (4)
Er1—O82.311 (3)Er1—O42.381 (4)
Er1—O2i2.323 (3)Er1—O1i2.667 (3)
Symmetry code: (i) x+1, y, z+1.
Hydrogen-bond geometry (Å, º) top
Cg1 is the centroid of the [please define] ring.
D—H···AD—HH···AD···AD—H···A
C20—H20···Cg1ii0.933.183.823 (8)128.4
O7—H7C···O4i0.851.932.765 (5)168.2
O8—H8A···O60.821.792.574 (5)160.4
O9—H9···O6iii0.821.872.682 (6)172.2
C7—H7···O4i0.932.553.465 (7)167.2
C29—H29···O30.932.603.414 (7)146.7
C34—H34A···O2i0.962.543.051 (9)113.5
Symmetry codes: (i) x+1, y, z+1; (ii) x+2, y, z; (iii) x+1, y+1, z+1.
 
Acknowledgements top

This work was supported by the Natural Science Foundation of China (grant No. 20971063)