Poly[hydro­nium [μ-(ethyl­enediamine­tetra­acetato-κ⁸N,N′,O,O′,O′′,O′′′:O′′′′,O′′′′′)erbate(III)] monohydrate]

The erbium(III) atom in the title compound, {(H₃O)[Er(C₁₀H₁₂N₂O₈)]·H₂O}_n, is N,N′,O,O′,O′′,O′′′-chelated by the ethyl­enediamine­tetra­acetate tetra­anion. It is also linked to the O atoms of two other tetra­aanions in the polyanionic layer. The metal atom, which lies on a special position of site symmetry m, exists in a square-anti­prismatic geometry. The tetra­anion is disordered across a mirror plane. The oxonium cation and water mol­ecule are disordered in a ratio of 2:1; they occupy the space between adjacent layers.

Key indicators

• Single-crystal X-ray study
• T = 295 K
• Mean [sigma](O-C) = 0.005 Å
• H-atom completeness 71%
• Disorder in main residue
• R factor = 0.022
• wR factor = 0.055
• Data-to-parameter ratio = 10.4

checkCIF/PLATON results

No syntax errors found



Alert level B
PLAT301_ALERT_3_B Main Residue  Disorder .........................      40.00 Perc.
PLAT430_ALERT_2_B Short Inter D...A Contact  O2     ..  O1W     ..       2.81 Ang.

Alert level C
ABSTM02_ALERT_3_C  The ratio of expected to reported Tmax/Tmin(RR) is > 1.10
            Tmin and Tmax reported:      0.397     0.516
            Tmin and Tmax expected:      0.232     0.396
            RR =      1.312
            Please check that your absorption correction is appropriate.
CHEMW03_ALERT_2_C The ratio of given/expected molecular weight as
            calculated from the _atom_site* data lies outside
            the range 0.99 <> 1.01
           From the CIF: _cell_formula_units_Z                    4
           From the CIF: _chemical_formula_weight           492.52
           TEST: Calculate formula weight from _atom_site_*
           atom     mass    num     sum
           C        12.01   10.00  120.11
           H         1.01   12.00   12.10
           N        14.01    2.00   28.01
           O        16.00   10.00  159.99
           Er      167.26    1.00  167.26
           Calculated formula weight              487.47
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT043_ALERT_1_C Check Reported Molecular Weight ................     492.52
PLAT044_ALERT_1_C Calculated and Reported Dx Differ ..............          ?
PLAT060_ALERT_3_C Ratio Tmax/Tmin (Exp-to-Rep) (too) Large .......       1.28
PLAT062_ALERT_4_C Rescale T(min) & T(max) by .....................       0.77
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)...          ?
PLAT220_ALERT_2_C Large Non-Solvent    O     Ueq(max)/Ueq(min) ...       2.85 Ratio
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         O1
PLAT302_ALERT_4_C Anion/Solvent Disorder .........................      50.00 Perc.
PLAT311_ALERT_2_C Isolated Disordered Oxygen Atom (No H's ?) .....       >O3O
PLAT311_ALERT_2_C Isolated Disordered Oxygen Atom (No H's ?) .....       <O1W
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          6

Alert level G
FORMU01_ALERT_1_G  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:   C10 H17 Er1 N2 O10
            Atom count from _chemical_formula_moiety:
FORMU01_ALERT_2_G  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:C10 H17 Er1 N2 O10
            Atom count from the _atom_site data:  C10 H12 Er1 N2 O10
ABSTM02_ALERT_3_G  When printed, the submitted absorption T values will be
            replaced by the scaled T values. Since the ratio of scaled T's
            is identical to the ratio of reported T values, the scaling
            does not imply a change to the absorption corrections used in
            the study.
            Ratio of Tmax expected/reported      0.767
            Tmax scaled      0.396 Tmin scaled      0.305
CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected.
CELLZ01_ALERT_1_G WARNING: H atoms missing from atom site list. Is this intentional?
           From the CIF: _cell_formula_units_Z    4
           From the CIF: _chemical_formula_sum  C10 H17 Er N2 O10
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           C         40.00     40.00    0.00
           H         68.00     48.00   20.00
           Er         4.00      4.00    0.00
           N          8.00      8.00    0.00
           O         40.00     40.00    0.00
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......        127

   0 ALERT level A = In general: serious problem
   2 ALERT level B = Potentially serious problem
  15 ALERT level C = Check and explain
   6 ALERT level G = General alerts; check

   8 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   7 ALERT type 2 Indicator that the structure model may be wrong or deficient
   5 ALERT type 3 Indicator that the structure quality may be low
   3 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

---

S1. Comment

The edta tetraanion chelates a large number of lanthanide atoms (CSD Version 5.28, November 2006; Allen, 2002); among these are several examples of [edta-Ln]^- anions whose negative charge is balanced by a unipositive cation. One erbium(III) derivative has an ammonium cation as the counterion; the metal atom itself exists in an eight-coordinate environment, and the water-coordinated cation, anion and solvent water molecules are linked through hydrogen bonds into a three-dimensional network structure (Filippova et al., 1977; Polynova et al., 1986). A hydrothermal synthesis yields the expected [edta-Er]^- as a hydronium monohydrate (Fig. 1). The edta chelates the metal atom, and it also functions as a bridge to link adjacent anions into a polyanionic layer. The disordered hydronium cation and water molecules occupy the space between the layers; the metal shows a square-antiprismatic coordination (Fig. 2).

Related literature

For related literature, see: Allen (2002); Filippova et al. (1977); Polynova et al. (1986).

S2. Experimental

Erbium(III) oxide (0.163 g, 0.5 mmol), edta (0.286 g, 0.8 mmol) and perchloric acid (0.385 mmol) were dissolved in methanol (5 ml) and water (5 ml). This solution was sealed in a Teflon-lined, stainless-steel autoclave (20 ml capacity) and heated to 433 K for 4 days. It was cooled to room temperature at 5 K h^-1 to obtain colorless block-shaped crystals. CH&N elemental analysis. Calc. for C₁₀H₁₇ErN₂O₁₀: C 24.38, H 3.48, N 5.69%. Found 24.20, H 3.50, N 5.66%.

S3. Refinement

The edta tetraanion is disordered across a mirror plane; only atoms O1, O2 and C1 have full site occupany, the other atoms having 0.5 occupancy. For the disordered atoms, the C—O distances were restrained to 1.25±0.01 Å, the C—N distances to 1.45±0.01 Å and the C—C distances to 1.50±0.01 Å. The displacement parameters of the ordered and disordered C, N and O atoms were restrained to be nearly isotropic.

Together with the [(C₁₀H₁₂N₂O₈)Er] monoanion, the formula unit has one hydronium ion and one water molecule. Because Z is 4, as well as the fact that O3o and O1w both lie on general positions, these two O atoms are disordered; the sum of their site occupancies should be unity. The occupancies refined to 0.67 (1) and 0.33 (1), and were then fixed at these values. The 'o' and 'w' labels are arbitrary and do not imply that O3o is the hydronium and O1w the water O atoms. Their H atoms could not be placed in any chemically sensible positions.

The carbon-bound H atoms were placed at calculated positions (C—H 0.97 Å), and they were included in the refinement in the riding model approximation with U_iso(H) set equal to 1.2U_eq(C).

Computing details

Data collection: APEX2 (Bruker, 2004); cell refinement: SAINT (Bruker, 2004); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: X-SEED (Barbour, 2001); software used to prepare material for publication: publCIF (Westrip, 2007).

Figures

	Fig. 1. A view of a portion of the polyanionic structure (I). Displacement ellipsoids are drawn at the 50% probability level, and H atoms are shown as spheres of arbitrary radius. Symmetry codes are as given in the Table. The disordered hydronium ion and water molecule are not shown.
	Fig. 2. Square-antiprismatic geometry of Er. Symmetry codes are as given in the Table.

Poly[hydronium [µ-(ethylenediaminetetraacetato- κ⁸N,N',O,O',O'',O''':O'''',O''''')erbate(III)] monohydrate]

Crystal data

(H3O)[Er(C10H12N2O8)]·H2O	F(000) = 956
Mr = 492.52	Dx = 2.103 Mg m^−3
Orthorhombic, Pbcm	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2c 2b	Cell parameters from 4071 reflections
a = 6.5783 (1) Å	θ = 3.4–27.6°
b = 12.8191 (2) Å	µ = 5.45 mm^−1
c = 18.4454 (3) Å	T = 295 K
V = 1555.46 (4) Å^3	Block, colourless
Z = 4	0.28 × 0.25 × 0.17 mm

Data collection

Bruker APEXII diffractometer	1844 independent reflections
Radiation source: medium-focus sealed tube	1625 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.042
φ and ω scans	θmax = 27.5°, θmin = 2.2°
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	h = −8→8
Tmin = 0.397, Tmax = 0.516	k = −15→16
13530 measured reflections	l = −23→21

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.022	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.055	H-atom parameters constrained
S = 1.05	w = 1/[σ^2(Fo^2) + (0.0306P)^2 + 0.6341P] where P = (Fo^2 + 2Fc^2)/3
1844 reflections	(Δ/σ)max = 0.001
178 parameters	Δρmax = 0.58 e Å^−3
127 restraints	Δρmin = −0.60 e Å^−3

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

	x	y	z	Uiso*/Ueq	Occ. (<1)
Er1	0.10963 (3)	0.056040 (16)	0.2500	0.01744 (9)
O1	0.0662 (5)	0.0340 (3)	0.12694 (17)	0.0470 (8)
O2	0.1143 (5)	0.0745 (3)	0.0123 (2)	0.0657 (12)
O3O	−0.2598 (19)	0.2009 (9)	−0.0529 (6)	0.193 (4)	0.67
O1W	0.467 (3)	0.0586 (11)	−0.0724 (9)	0.110 (5)	0.33
C1	0.1464 (6)	0.0880 (4)	0.0798 (2)	0.0353 (10)
O3	0.4409 (6)	0.0109 (4)	0.2763 (3)	0.0257 (12)	0.50
O4	0.7699 (6)	0.0110 (3)	0.2591 (12)	0.023 (3)	0.50
N1	0.3667 (8)	0.1616 (5)	0.1747 (3)	0.0215 (12)	0.50
C2	0.296 (5)	0.178 (2)	0.1012 (6)	0.026 (6)	0.50
H2A	0.4104	0.1792	0.0681	0.031*	0.50
H2B	0.2265	0.2448	0.0979	0.031*	0.50
C3	0.429 (3)	0.2612 (12)	0.2061 (14)	0.018 (4)	0.50
H3A	0.3359	0.3158	0.1910	0.021*	0.50
H3B	0.5641	0.2794	0.1895	0.021*	0.50
C4	0.5488 (10)	0.0954 (6)	0.1695 (4)	0.0259 (16)	0.50
H4A	0.6652	0.1389	0.1581	0.031*	0.50
H4B	0.5310	0.0462	0.1300	0.031*	0.50
C5	0.5917 (7)	0.0360 (5)	0.2383 (5)	0.020 (2)	0.50
O3'	−0.0518 (7)	0.2097 (3)	0.2261 (3)	0.0277 (14)	0.50
O4'	−0.1176 (5)	0.3776 (3)	0.2392 (8)	0.023 (3)	0.50
N1'	0.2526 (8)	0.2089 (4)	0.3255 (3)	0.0220 (12)	0.50
C2'	0.279 (5)	0.171 (2)	0.3991 (6)	0.038 (9)	0.50
H2'1	0.4188	0.1480	0.4047	0.046*	0.50
H2'2	0.2592	0.2294	0.4322	0.046*	0.50
C3'	0.427 (3)	0.2520 (16)	0.2867 (15)	0.031 (6)	0.50
H3'1	0.5445	0.2101	0.3000	0.037*	0.50
H3'2	0.4510	0.3213	0.3060	0.037*	0.50
C4'	0.0935 (9)	0.2884 (6)	0.3296 (4)	0.0277 (16)	0.50
H4'1	0.1557	0.3558	0.3384	0.033*	0.50
H4'2	0.0051	0.2729	0.3703	0.033*	0.50
C5'	−0.0325 (8)	0.2940 (4)	0.2612 (6)	0.022 (2)	0.50

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Er1	0.01162 (11)	0.01093 (13)	0.02976 (15)	−0.00036 (8)	0.000	0.000
O1	0.0624 (19)	0.0457 (19)	0.0329 (17)	−0.0331 (16)	−0.0058 (15)	−0.0023 (14)
O2	0.093 (3)	0.071 (3)	0.0324 (19)	−0.039 (2)	−0.0147 (17)	0.0000 (18)
O3O	0.181 (7)	0.192 (8)	0.206 (8)	0.049 (7)	−0.044 (7)	0.036 (7)
O1W	0.122 (8)	0.108 (9)	0.099 (8)	0.043 (7)	0.022 (8)	0.007 (7)
C1	0.039 (2)	0.036 (2)	0.031 (2)	−0.0068 (18)	−0.0096 (18)	−0.0033 (19)
O3	0.017 (2)	0.020 (2)	0.041 (3)	0.0008 (19)	0.0019 (18)	0.006 (2)
O4	0.0124 (15)	0.0214 (19)	0.035 (9)	0.0022 (14)	−0.002 (3)	−0.002 (3)
N1	0.021 (3)	0.021 (3)	0.022 (3)	0.000 (2)	−0.004 (2)	−0.003 (3)
C2	0.032 (7)	0.022 (7)	0.024 (9)	−0.014 (5)	−0.006 (5)	−0.009 (5)
C3	0.024 (6)	0.016 (6)	0.013 (5)	−0.005 (5)	−0.005 (4)	0.008 (5)
C4	0.022 (3)	0.025 (4)	0.030 (4)	0.000 (3)	0.006 (3)	−0.003 (3)
C5	0.015 (2)	0.011 (3)	0.033 (7)	−0.0030 (18)	0.001 (3)	−0.005 (3)
O3'	0.0187 (17)	0.016 (2)	0.048 (4)	0.0036 (18)	−0.0081 (18)	−0.006 (2)
O4'	0.0220 (17)	0.0112 (18)	0.037 (8)	0.0022 (14)	−0.004 (3)	0.003 (3)
N1'	0.022 (2)	0.017 (3)	0.027 (3)	−0.008 (3)	0.000 (2)	0.001 (3)
C2'	0.040 (10)	0.043 (12)	0.032 (10)	−0.008 (7)	0.004 (6)	−0.008 (7)
C3'	0.031 (7)	0.022 (7)	0.040 (10)	−0.016 (5)	−0.005 (5)	−0.006 (6)
C4'	0.028 (3)	0.019 (4)	0.036 (4)	0.003 (3)	0.007 (3)	−0.003 (3)
C5'	0.0131 (19)	0.016 (3)	0.036 (7)	−0.001 (2)	0.003 (3)	0.001 (4)

Geometric parameters (Å, º)

Er1—O1	2.305 (3)	C3—C3'	1.491 (8)
Er1—O1^i	2.305 (3)	C3—H3A	0.9700
Er1—O3	2.307 (4)	C3—H3B	0.9700
Er1—O4^ii	2.314 (4)	C4—C5	1.508 (8)
Er1—O3'	2.281 (4)	C4—H4A	0.9700
Er1—O4'^iii	2.297 (5)	C4—H4B	0.9700
Er1—N1	2.574 (6)	O3'—C5'	1.266 (7)
Er1—N1'	2.582 (6)	O4'—C5'	1.274 (7)
O1—C1	1.231 (5)	O4'—Er1^v	2.297 (5)
O2—C1	1.273 (6)	N1'—C2'	1.452 (10)
C1—C2'^i	1.44 (3)	N1'—C4'	1.462 (7)
C1—C2	1.57 (3)	N1'—C3'	1.464 (10)
O3—C5	1.256 (7)	C2'—C1^i	1.44 (3)
O4—C5	1.274 (7)	C2'—H2'1	0.9700
O4—Er1^iv	2.314 (4)	C2'—H2'2	0.9700
N1—C3	1.461 (9)	C3'—H3'1	0.9700
N1—C2	1.449 (10)	C3'—H3'2	0.9700
N1—C4	1.471 (7)	C4'—C5'	1.512 (8)
C2—H2A	0.9700	C4'—H4'1	0.9700
C2—H2B	0.9700	C4'—H4'2	0.9700
O3'^i—Er1—O3'	22.3 (2)	N1^i—Er1—N1	65.4 (2)
O3'^i—Er1—O4'^iii	152.57 (17)	C1—O1—Er1	125.0 (3)
O3'—Er1—O4'^iii	148.6 (2)	O1—C1—O2	122.9 (4)
O3'^i—Er1—O4'^vi	148.6 (2)	O1—C1—C2'^i	119.3 (8)
O3'—Er1—O4'^vi	152.57 (17)	O2—C1—C2'^i	117.8 (8)
O4'^iii—Er1—O4'^vi	10.0 (8)	O1—C1—C2	120.4 (7)
O3'^i—Er1—O1^i	81.84 (15)	O2—C1—C2	116.7 (7)
O3'—Er1—O1^i	103.82 (15)	C5—O3—Er1	124.3 (4)
O4'^iii—Er1—O1^i	88.1 (4)	C5—O4—Er1^iv	143.5 (9)
O4'^vi—Er1—O1^i	78.2 (4)	C3—N1—C2	109.5 (15)
O3'^i—Er1—O1	103.82 (15)	C3—N1—C4	107.6 (9)
O3'—Er1—O1	81.84 (15)	C2—N1—C4	106.6 (10)
O4'^iii—Er1—O1	78.2 (4)	C3—N1—Er1	115.4 (12)
O4'^vi—Er1—O1	88.1 (4)	C2—N1—Er1	111.7 (15)
O1^i—Er1—O1	159.90 (15)	C4—N1—Er1	105.5 (4)
O3'^i—Er1—O4^vii	77.28 (19)	N1—C2—C1	109.2 (19)
O3'—Er1—O4^vii	75.62 (19)	N1—C2—H2A	109.8
O4'^iii—Er1—O4^vii	76.55 (14)	C1—C2—H2A	109.8
O4'^vi—Er1—O4^vii	77.29 (16)	N1—C2—H2B	109.8
O1^i—Er1—O4^vii	85.5 (5)	C1—C2—H2B	109.8
O1—Er1—O4^vii	77.2 (5)	H2A—C2—H2B	108.3
O3'^i—Er1—O4^ii	75.62 (19)	N1—C3—C3'	109 (2)
O3'—Er1—O4^ii	77.28 (19)	N1—C3—H3A	109.9
O4'^iii—Er1—O4^ii	77.29 (16)	C3'—C3—H3A	109.9
O4'^vi—Er1—O4^ii	76.55 (14)	N1—C3—H3B	109.9
O1^i—Er1—O4^ii	77.2 (5)	C3'—C3—H3B	109.9
O1—Er1—O4^ii	85.5 (5)	H3A—C3—H3B	108.3
O4^vii—Er1—O4^ii	8.3 (11)	N1—C4—C5	112.9 (5)
O3'^i—Er1—O3	128.02 (17)	N1—C4—H4A	109.0
O3'—Er1—O3	134.21 (16)	C5—C4—H4A	109.0
O4'^iii—Er1—O3	75.33 (18)	N1—C4—H4B	109.0
O4'^vi—Er1—O3	73.15 (17)	C5—C4—H4B	109.0
O1^i—Er1—O3	83.05 (14)	H4A—C4—H4B	107.8
O1—Er1—O3	107.07 (15)	O4—C5—O3	119.6 (10)
O4^vii—Er1—O3	149.9 (2)	O4—C5—C4	123.6 (9)
O4^ii—Er1—O3	146.6 (3)	O3—C5—C4	116.8 (5)
O3'^i—Er1—O3^i	134.21 (16)	C5'—O3'—Er1	126.3 (4)
O3'—Er1—O3^i	128.02 (17)	C5'—O4'—Er1^v	143.0 (7)
O4'^iii—Er1—O3^i	73.15 (17)	C2'—N1'—C4'	105.6 (11)
O4'^vi—Er1—O3^i	75.33 (18)	C2'—N1'—C3'	119.2 (19)
O1^i—Er1—O3^i	107.07 (15)	C4'—N1'—C3'	109.0 (11)
O1—Er1—O3^i	83.05 (14)	C2'—N1'—Er1	107.3 (14)
O4^vii—Er1—O3^i	146.6 (3)	C4'—N1'—Er1	107.2 (4)
O4^ii—Er1—O3^i	149.9 (2)	C3'—N1'—Er1	108.0 (11)
O3—Er1—O3^i	24.3 (2)	C1^i—C2'—N1'	115 (2)
O3'^i—Er1—N1^i	75.35 (18)	C1^i—C2'—H2'1	108.5
O3'—Er1—N1^i	87.47 (17)	N1'—C2'—H2'1	108.5
O4'^iii—Er1—N1^i	123.8 (3)	C1^i—C2'—H2'2	108.5
O4'^vi—Er1—N1^i	117.5 (3)	N1'—C2'—H2'2	108.5
O1^i—Er1—N1^i	67.31 (14)	H2'1—C2'—H2'2	107.5
O1—Er1—N1^i	132.67 (14)	N1'—C3'—C3	122 (2)
O4^vii—Er1—N1^i	143.6 (4)	N1'—C3'—H3'1	107.0
O4^ii—Er1—N1^i	136.6 (5)	C3—C3'—H3'1	107.0
O3—Er1—N1^i	52.96 (18)	N1'—C3'—H3'2	107.0
O3^i—Er1—N1^i	67.97 (16)	C3—C3'—H3'2	107.0
O3'^i—Er1—N1	87.47 (17)	H3'1—C3'—H3'2	106.7
O3'—Er1—N1	75.35 (18)	N1'—C4'—C5'	112.5 (5)
O4'^iii—Er1—N1	117.5 (3)	N1'—C4'—H4'1	109.1
O4'^vi—Er1—N1	123.8 (3)	C5'—C4'—H4'1	109.1
O1^i—Er1—N1	132.67 (14)	N1'—C4'—H4'2	109.1
O1—Er1—N1	67.31 (14)	C5'—C4'—H4'2	109.1
O4^vii—Er1—N1	136.6 (5)	H4'1—C4'—H4'2	107.8
O4^ii—Er1—N1	143.6 (4)	O4'—C5'—O3'	120.7 (8)
O3—Er1—N1	67.97 (16)	O4'—C5'—C4'	123.2 (8)
O3^i—Er1—N1	52.96 (18)	O3'—C5'—C4'	116.1 (5)
O3'^i—Er1—O1—C1	68.8 (4)	Er1^iv—O4—C5—O3	−155.3 (15)
O3'—Er1—O1—C1	65.0 (4)	Er1^iv—O4—C5—C4	25 (2)
O4'^iii—Er1—O1—C1	−139.2 (4)	Er1—O3—C5—O4	177.0 (7)
O4'^vi—Er1—O1—C1	−140.5 (4)	Er1—O3—C5—C4	−2.8 (9)
O1^i—Er1—O1—C1	173.1 (3)	N1—C4—C5—O4	−149.2 (9)
O4^vii—Er1—O1—C1	142.1 (4)	N1—C4—C5—O3	30.6 (9)
O4^ii—Er1—O1—C1	142.8 (4)	O3'^i—Er1—O3'—C5'	37.7 (6)
O3—Er1—O1—C1	−68.8 (4)	O4'^iii—Er1—O3'—C5'	157.3 (9)
O3^i—Er1—O1—C1	−65.1 (4)	O4'^vi—Er1—O3'—C5'	138.5 (9)
N1^i—Er1—O1—C1	−13.8 (5)	O1^i—Er1—O3'—C5'	47.6 (6)
N1—Er1—O1—C1	−12.4 (4)	O1—Er1—O3'—C5'	−152.0 (6)
Er1—O1—C1—O2	−178.3 (3)	O4^vii—Er1—O3'—C5'	129.2 (8)
Er1—O1—C1—C2'^i	0.6 (13)	O4^ii—Er1—O3'—C5'	120.8 (8)
Er1—O1—C1—C2	1.8 (11)	O3—Er1—O3'—C5'	−46.1 (7)
O3'^i—Er1—O3—C5	−81.7 (6)	O3^i—Er1—O3'—C5'	−77.5 (6)
O3'—Er1—O3—C5	−53.1 (6)	N1^i—Er1—O3'—C5'	−18.3 (6)
O4'^iii—Er1—O3—C5	114.5 (7)	N1—Er1—O3'—C5'	−83.5 (6)
O4'^vi—Er1—O3—C5	124.6 (7)	O3'^i—Er1—N1'—C2'	116.0 (12)
O1^i—Er1—O3—C5	−155.7 (6)	O3'—Er1—N1'—C2'	136.3 (12)
O1—Er1—O3—C5	42.1 (6)	O4'^iii—Er1—N1'—C2'	−32.6 (13)
O4^vii—Er1—O3—C5	135.9 (11)	O4'^vi—Er1—N1'—C2'	−23.9 (13)
O4^ii—Er1—O3—C5	150.5 (10)	O1^i—Er1—N1'—C2'	19.0 (12)
O3^i—Er1—O3—C5	33.1 (6)	O1—Er1—N1'—C2'	−169.1 (12)
N1^i—Er1—O3—C5	−88.9 (6)	O4^vii—Er1—N1'—C2'	84.9 (13)
N1—Er1—O3—C5	−13.9 (6)	O4^ii—Er1—N1'—C2'	77.2 (13)
O3'^i—Er1—N1—C3	40.9 (8)	O3—Er1—N1'—C2'	−69.9 (12)
O3'—Er1—N1—C3	59.8 (8)	O3^i—Er1—N1'—C2'	−90.6 (12)
O4'^iii—Er1—N1—C3	−151.0 (9)	N1^i—Er1—N1'—C2'	−67.5 (13)
O4'^vi—Er1—N1—C3	−141.9 (9)	N1—Er1—N1'—C2'	−141.7 (12)
O1^i—Er1—N1—C3	−35.6 (9)	O3'^i—Er1—N1'—C4'	2.9 (4)
O1—Er1—N1—C3	147.0 (8)	O3'—Er1—N1'—C4'	23.2 (4)
O4^vii—Er1—N1—C3	109.3 (9)	O4'^iii—Er1—N1'—C4'	−145.7 (5)
O4^ii—Er1—N1—C3	102.3 (10)	O4'^vi—Er1—N1'—C4'	−137.0 (5)
O3—Er1—N1—C3	−92.2 (8)	O1^i—Er1—N1'—C4'	−94.1 (4)
O3^i—Er1—N1—C3	−114.3 (9)	O1—Er1—N1'—C4'	77.8 (5)
N1^i—Er1—N1—C3	−34.2 (8)	O4^vii—Er1—N1'—C4'	−28.2 (7)
O3'^i—Er1—N1—C2	−85.1 (9)	O4^ii—Er1—N1'—C4'	−35.8 (6)
O3'—Er1—N1—C2	−66.1 (9)	O3—Er1—N1'—C4'	177.0 (4)
O4'^iii—Er1—N1—C2	83.1 (10)	O3^i—Er1—N1'—C4'	156.3 (4)
O4'^vi—Er1—N1—C2	92.1 (10)	N1^i—Er1—N1'—C4'	179.4 (8)
O1^i—Er1—N1—C2	−161.6 (9)	N1—Er1—N1'—C4'	105.2 (4)
O1—Er1—N1—C2	21.0 (9)	O3'^i—Er1—N1'—C3'	−114.4 (12)
O4^vii—Er1—N1—C2	−16.7 (10)	O3'—Er1—N1'—C3'	−94.1 (11)
O4^ii—Er1—N1—C2	−23.7 (11)	O4'^iii—Er1—N1'—C3'	97.0 (12)
O3—Er1—N1—C2	141.8 (9)	O4'^vi—Er1—N1'—C3'	105.7 (12)
O3^i—Er1—N1—C2	119.7 (9)	O1^i—Er1—N1'—C3'	148.6 (11)
N1^i—Er1—N1—C2	−160.1 (9)	O1—Er1—N1'—C3'	−39.5 (12)
O3'^i—Er1—N1—C4	159.4 (4)	O4^vii—Er1—N1'—C3'	−145.5 (12)
O3'—Er1—N1—C4	178.4 (4)	O4^ii—Er1—N1'—C3'	−153.1 (12)
O4'^iii—Er1—N1—C4	−32.4 (6)	O3—Er1—N1'—C3'	59.7 (11)
O4'^vi—Er1—N1—C4	−23.3 (6)	O3^i—Er1—N1'—C3'	39.0 (11)
O1^i—Er1—N1—C4	83.0 (5)	N1^i—Er1—N1'—C3'	62.1 (12)
O1—Er1—N1—C4	−94.5 (4)	N1—Er1—N1'—C3'	−12.1 (11)
O4^vii—Er1—N1—C4	−132.1 (5)	C4'—N1'—C2'—C1^i	86.9 (16)
O4^ii—Er1—N1—C4	−139.2 (7)	C3'—N1'—C2'—C1^i	−150.2 (16)
O3—Er1—N1—C4	26.4 (4)	Er1—N1'—C2'—C1^i	−27.2 (18)
O3^i—Er1—N1—C4	4.2 (4)	C2'—N1'—C3'—C3	161 (2)
N1^i—Er1—N1—C4	84.4 (4)	C4'—N1'—C3'—C3	−78 (2)
C3—N1—C2—C1	−155.5 (14)	Er1—N1'—C3'—C3	38 (3)
C4—N1—C2—C1	88.4 (15)	N1—C3—C3'—N1'	−49 (3)
Er1—N1—C2—C1	−26.4 (15)	C2'—N1'—C4'—C5'	−148.8 (16)
O1—C1—C2—N1	18.6 (18)	C3'—N1'—C4'—C5'	82.1 (14)
O2—C1—C2—N1	−161.3 (9)	Er1—N1'—C4'—C5'	−34.6 (6)
C2—N1—C3—C3'	159 (2)	Er1^v—O4'—C5'—O3'	−161.0 (10)
C4—N1—C3—C3'	−85 (2)	Er1^v—O4'—C5'—C4'	19.5 (18)
Er1—N1—C3—C3'	32 (2)	Er1—O3'—C5'—O4'	174.1 (6)
C3—N1—C4—C5	85.9 (13)	Er1—O3'—C5'—C4'	−6.5 (9)
C2—N1—C4—C5	−156.7 (15)	N1'—C4'—C5'—O4'	−150.5 (8)
Er1—N1—C4—C5	−37.8 (6)	N1'—C4'—C5'—O3'	30.0 (9)

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