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Compounds (299) containing 494 symmetrically independent pyridine-2,6-dicarboxylate moieties have been investigated. Among them the structures of Na3[Nd(Pydc)3]·14H2O and Na3[Er(Pydc)3]·11.5H2O, where H2Pydc is pyridine-2,6-dicarb­oxylic acid, were determined by single-crystal X-ray diffraction, while the others were taken from the Cambridge Structural Database. The characteristics of any complex by means of the `method of crystallochemical analysis' are described, and the coordination types of all the Pydc ions and crystallochemical formulae of all the compounds were determined. Although the ion can act as a mono-, bi-, tri-, tetra- and pentadentate ligand, 96% of Pydc ions are coordinated to the central A atom in the tridentate-chelating mode. The dependence of the denticity and geometry of pyridine-2,6-dicarboxylate, as well as of the composition of Pydc-containing complexes, was studied as a function of the nature of the A atom, the molar ratio Pydc:A and the presence of neutral or acidic ligands in the reaction mixture.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S0108768108038846/gp5026sup1.cif
Contains datablocks I, II

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0108768108038846/gp5026Isup2.hkl
Contains datablock I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0108768108038846/gp5026IIsup3.hkl
Contains datablock II

pdf

Portable Document Format (PDF) file https://doi.org/10.1107/S0108768108038846/gp5026sup4.pdf
Extra figures and table of hydrogen bonds

CCDC references: 722679; 722680

Refinement top

All hydrogen atoms were treated in riding model with the Uiso(H) parameters equal to 1.2 Ueq(Ci) and 1.5 Ueq(Oi), where Ueq(Ci) and Ueq(Oi) are the equivalent thermal parameters of, respectively, carbon and oxygen atoms to which corresponding H atoms are bonded.

Computing details top

For both compounds, data collection: APEX2 (Bruker, 2005); cell refinement: APEX2 (Bruker, 2005); data reduction: APEX2 (Bruker, 2005); program(s) used to solve structure: SHELXTL ver. 5.1 (Sheldrick, 1998); program(s) used to refine structure: SHELXTL ver. 5.1 (Sheldrick, 1998); molecular graphics: SHELXTL ver. 5.1 (Sheldrick, 1998); software used to prepare material for publication: SHELXTL ver. 5.1 (Sheldrick, 1998).

Figures top
[Figure 1]
[Figure 2]
[Figure 3]
[Figure 4]
[Figure 5]
[Figure 6]
(I) top
Crystal data top
C21H25N3Na3NdO20·6(H2O)Z = 2
Mr = 960.75F(000) = 970
Triclinic, P1Dx = 1.810 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 10.2800 (5) ÅCell parameters from 590 reflections
b = 10.9960 (5) Åθ = 3.1–28.4°
c = 17.1772 (8) ŵ = 1.61 mm1
α = 73.761 (1)°T = 100 K
β = 77.5970 (9)°Prism, pink
γ = 72.899 (1)°0.41 × 0.35 × 0.21 mm
V = 1763.12 (14) Å3
Data collection top
Bruker SMART APEX II CCD area detector
diffractometer
12686 independent reflections
Radiation source: fine-focus sealed tube11641 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.028
ω scansθmax = 32.5°, θmin = 2.0°
Absorption correction: multi-scan
APEX2 (Bruker, 2005)
h = 1515
Tmin = 0.520, Tmax = 0.710k = 1616
27023 measured reflectionsl = 2525
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)] = 0.028Hydrogen site location: mixed
wR(F2) = 0.068H-atom parameters constrained
S = 1.01 w = 1/[σ2(Fo2) + (0.030P)2 + 1.2P]
where P = (Fo2 + 2Fc2)/3
12686 reflections(Δ/σ)max = 0.004
490 parametersΔρmax = 1.52 e Å3
0 restraintsΔρmin = 1.13 e Å3
Crystal data top
C21H25N3Na3NdO20·6(H2O)γ = 72.899 (1)°
Mr = 960.75V = 1763.12 (14) Å3
Triclinic, P1Z = 2
a = 10.2800 (5) ÅMo Kα radiation
b = 10.9960 (5) ŵ = 1.61 mm1
c = 17.1772 (8) ÅT = 100 K
α = 73.761 (1)°0.41 × 0.35 × 0.21 mm
β = 77.5970 (9)°
Data collection top
Bruker SMART APEX II CCD area detector
diffractometer
12686 independent reflections
Absorption correction: multi-scan
APEX2 (Bruker, 2005)
11641 reflections with I > 2σ(I)
Tmin = 0.520, Tmax = 0.710Rint = 0.028
27023 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.0280 restraints
wR(F2) = 0.068H-atom parameters constrained
S = 1.01Δρmax = 1.52 e Å3
12686 reflectionsΔρmin = 1.13 e Å3
490 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
Nd10.986316 (9)0.251904 (8)0.750864 (5)0.00635 (3)
Na11.00000.50000.50000.0139 (2)
Na21.00000.00001.00000.01192 (19)
Na30.99946 (7)0.25290 (7)0.24582 (4)0.01178 (14)
Na41.35733 (8)0.29955 (8)0.25909 (5)0.01540 (15)
O10.97079 (13)0.28801 (13)0.61849 (8)0.0111 (2)
O21.06148 (15)0.29523 (14)0.48886 (8)0.0152 (3)
O31.10447 (13)0.09532 (13)0.76969 (8)0.0108 (2)
O41.19557 (13)0.07781 (13)0.72036 (8)0.0122 (2)
O51.20747 (13)0.41795 (13)0.71629 (8)0.0117 (2)
O61.39331 (13)0.57975 (13)0.75088 (9)0.0133 (2)
O70.89337 (13)0.21338 (13)0.88815 (8)0.0120 (2)
O80.93475 (14)0.19439 (13)1.00615 (8)0.0132 (2)
O90.92447 (13)0.46282 (12)0.78708 (8)0.0113 (2)
O100.78714 (14)0.58720 (13)0.78570 (9)0.0144 (3)
O110.81765 (13)0.03443 (12)0.72676 (8)0.0110 (2)
O120.60270 (14)0.09197 (13)0.74415 (9)0.0142 (3)
N11.10905 (15)0.12309 (14)0.62160 (9)0.0095 (3)
N21.13421 (15)0.38076 (14)0.86572 (9)0.0090 (3)
N30.73015 (15)0.24708 (14)0.76092 (9)0.0087 (3)
C11.11988 (18)0.15112 (17)0.54891 (11)0.0104 (3)
C21.1968 (2)0.09343 (19)0.47907 (12)0.0150 (3)
H2A1.20610.11700.42860.018*
C31.2598 (2)0.0009 (2)0.48408 (12)0.0185 (4)
H3A1.31170.04070.43680.022*
C41.2463 (2)0.03034 (19)0.55884 (12)0.0151 (3)
H4A1.28720.09450.56360.018*
C51.17129 (18)0.03479 (17)0.62652 (11)0.0098 (3)
C61.04562 (18)0.25230 (17)0.55066 (11)0.0101 (3)
C71.15647 (17)0.01351 (17)0.71145 (11)0.0094 (3)
C81.25120 (18)0.47189 (17)0.85290 (11)0.0104 (3)
C91.33332 (19)0.53836 (19)0.91389 (12)0.0158 (4)
H9A1.41370.60510.90420.019*
C101.2955 (2)0.5052 (2)0.98920 (13)0.0202 (4)
H10A1.35040.54821.03170.024*
C111.1762 (2)0.4081 (2)1.00189 (12)0.0161 (4)
H11A1.14960.38231.05250.019*
C121.09698 (18)0.34982 (17)0.93880 (11)0.0107 (3)
C131.28828 (17)0.49384 (17)0.76695 (11)0.0105 (3)
C140.96482 (18)0.24491 (17)0.94619 (11)0.0107 (3)
C150.69355 (17)0.35801 (17)0.76969 (11)0.0102 (3)
C160.56032 (19)0.35959 (19)0.76719 (13)0.0166 (4)
H16A0.53750.43950.77260.020*
C170.4608 (2)0.2416 (2)0.75659 (15)0.0217 (4)
H17A0.36850.23970.75460.026*
C180.49769 (19)0.12603 (19)0.74889 (13)0.0155 (4)
H18A0.43130.04420.74230.019*
C190.63410 (17)0.13392 (17)0.75113 (11)0.0097 (3)
C200.80911 (18)0.48062 (17)0.78177 (11)0.0100 (3)
C210.68618 (18)0.01425 (17)0.74032 (11)0.0097 (3)
O1W1.21398 (15)0.60777 (15)0.43061 (10)0.0207 (3)
H11.27960.66640.45190.031*
H21.16840.64590.41360.031*
O2W0.93110 (15)0.41916 (14)0.36602 (9)0.0159 (3)
H30.84570.38430.36520.024*
H40.94980.48980.35020.024*
O3W0.55580 (17)0.76378 (17)1.50385 (11)0.0268 (3)
H50.58240.75081.45580.040*
H60.48970.72781.52510.040*
O4W0.45042 (16)0.75362 (15)0.96746 (10)0.0222 (3)
H70.50510.80260.95790.033*
H80.37640.80050.94940.033*
O5W1.36664 (15)0.42031 (14)0.39947 (9)0.0195 (3)
H91.31480.47050.40440.029*
H101.44720.46840.40490.029*
O6W0.66353 (16)0.71944 (15)1.34876 (10)0.0221 (3)
H110.63500.68721.31800.033*
H120.68310.79001.31980.033*
O7W1.37034 (14)0.08384 (15)1.04819 (9)0.0189 (3)
H131.37110.08910.99780.028*
H141.28940.12081.06720.028*
O8W1.35859 (14)0.18746 (15)0.11845 (9)0.0185 (3)
H151.38230.21310.07400.028*
H161.37430.11250.10860.028*
O9W1.63840 (15)0.11773 (15)1.12833 (9)0.0188 (3)
H171.56630.10751.16340.028*
H181.69340.18911.14800.028*
O10W0.78960 (14)0.07252 (14)1.09068 (8)0.0146 (3)
H190.74680.01251.10590.022*
H200.81510.07911.13290.022*
O11W0.62116 (15)0.40505 (15)1.43528 (9)0.0203 (3)
H210.68450.40861.39440.031*
H220.65180.41261.47540.031*
O12W1.12672 (14)0.20465 (13)0.32024 (8)0.0125 (2)
H231.11230.22830.37220.019*
H241.14130.12890.30800.019*
O13W1.07838 (14)0.09137 (13)0.13189 (8)0.0138 (2)
H251.16560.11750.12570.021*
H261.05630.02510.15260.021*
O14W0.87930 (13)0.31110 (13)0.16624 (8)0.0129 (2)
H270.90500.27880.11620.019*
H280.93260.38670.17920.019*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Nd10.00662 (4)0.00594 (4)0.00644 (4)0.00133 (3)0.00090 (3)0.00164 (3)
Na10.0168 (5)0.0135 (5)0.0125 (5)0.0059 (4)0.0016 (4)0.0030 (4)
Na20.0139 (5)0.0119 (5)0.0101 (5)0.0026 (4)0.0023 (4)0.0031 (4)
Na30.0121 (3)0.0117 (3)0.0129 (4)0.0029 (3)0.0031 (3)0.0041 (3)
Na40.0156 (4)0.0127 (4)0.0167 (4)0.0029 (3)0.0018 (3)0.0027 (3)
O10.0131 (6)0.0131 (6)0.0085 (6)0.0060 (5)0.0007 (4)0.0028 (5)
O20.0219 (7)0.0175 (7)0.0096 (6)0.0105 (5)0.0009 (5)0.0049 (5)
O30.0135 (6)0.0104 (6)0.0090 (6)0.0044 (5)0.0017 (4)0.0018 (5)
O40.0123 (6)0.0103 (6)0.0161 (6)0.0032 (5)0.0028 (5)0.0051 (5)
O50.0107 (6)0.0129 (6)0.0097 (6)0.0005 (5)0.0014 (4)0.0022 (5)
O60.0097 (6)0.0120 (6)0.0176 (7)0.0003 (5)0.0014 (5)0.0055 (5)
O70.0110 (6)0.0142 (6)0.0091 (6)0.0003 (5)0.0016 (4)0.0032 (5)
O80.0175 (6)0.0120 (6)0.0098 (6)0.0018 (5)0.0018 (5)0.0041 (5)
O90.0096 (5)0.0082 (6)0.0147 (6)0.0019 (4)0.0020 (4)0.0009 (5)
O100.0132 (6)0.0081 (6)0.0223 (7)0.0038 (5)0.0002 (5)0.0045 (5)
O110.0096 (5)0.0085 (6)0.0142 (6)0.0023 (4)0.0016 (4)0.0016 (5)
O120.0118 (6)0.0085 (6)0.0207 (7)0.0010 (5)0.0006 (5)0.0037 (5)
N10.0105 (6)0.0079 (6)0.0102 (7)0.0022 (5)0.0023 (5)0.0018 (5)
N20.0082 (6)0.0087 (6)0.0097 (6)0.0017 (5)0.0011 (5)0.0023 (5)
N30.0094 (6)0.0074 (6)0.0087 (6)0.0014 (5)0.0012 (5)0.0018 (5)
C10.0116 (7)0.0095 (7)0.0110 (8)0.0034 (6)0.0020 (6)0.0026 (6)
C20.0207 (9)0.0173 (9)0.0097 (8)0.0103 (7)0.0006 (6)0.0025 (7)
C30.0249 (10)0.0220 (10)0.0117 (8)0.0148 (8)0.0020 (7)0.0028 (7)
C40.0204 (9)0.0146 (8)0.0124 (8)0.0105 (7)0.0003 (7)0.0015 (7)
C50.0120 (7)0.0077 (7)0.0095 (7)0.0028 (6)0.0020 (6)0.0012 (6)
C60.0122 (7)0.0084 (7)0.0100 (7)0.0019 (6)0.0029 (6)0.0021 (6)
C70.0072 (7)0.0094 (7)0.0121 (8)0.0007 (6)0.0026 (6)0.0037 (6)
C80.0102 (7)0.0084 (7)0.0115 (8)0.0014 (6)0.0017 (6)0.0015 (6)
C90.0130 (8)0.0154 (9)0.0150 (9)0.0022 (7)0.0035 (6)0.0022 (7)
C100.0186 (9)0.0230 (10)0.0140 (9)0.0056 (8)0.0078 (7)0.0037 (8)
C110.0165 (8)0.0189 (9)0.0108 (8)0.0024 (7)0.0049 (6)0.0049 (7)
C120.0112 (7)0.0100 (7)0.0107 (8)0.0013 (6)0.0022 (6)0.0030 (6)
C130.0087 (7)0.0095 (7)0.0143 (8)0.0035 (6)0.0002 (6)0.0046 (6)
C140.0125 (7)0.0083 (7)0.0098 (7)0.0019 (6)0.0004 (6)0.0010 (6)
C150.0093 (7)0.0084 (7)0.0122 (8)0.0015 (6)0.0002 (6)0.0033 (6)
C160.0111 (8)0.0108 (8)0.0295 (11)0.0037 (6)0.0031 (7)0.0059 (7)
C170.0110 (8)0.0136 (9)0.0418 (13)0.0021 (7)0.0068 (8)0.0071 (9)
C180.0093 (7)0.0106 (8)0.0270 (10)0.0013 (6)0.0038 (7)0.0052 (7)
C190.0088 (7)0.0085 (7)0.0121 (8)0.0024 (6)0.0010 (6)0.0029 (6)
C200.0108 (7)0.0085 (7)0.0094 (7)0.0014 (6)0.0006 (6)0.0029 (6)
C210.0119 (7)0.0083 (7)0.0086 (7)0.0025 (6)0.0019 (6)0.0014 (6)
O1W0.0184 (7)0.0215 (7)0.0247 (8)0.0066 (6)0.0025 (6)0.0082 (6)
O2W0.0199 (7)0.0124 (6)0.0152 (7)0.0023 (5)0.0023 (5)0.0046 (5)
O3W0.0246 (8)0.0287 (9)0.0275 (9)0.0100 (7)0.0033 (6)0.0038 (7)
O4W0.0187 (7)0.0209 (8)0.0249 (8)0.0010 (6)0.0082 (6)0.0022 (6)
O5W0.0142 (6)0.0165 (7)0.0232 (8)0.0019 (5)0.0029 (5)0.0006 (6)
O6W0.0230 (7)0.0200 (7)0.0246 (8)0.0073 (6)0.0062 (6)0.0032 (6)
O7W0.0123 (6)0.0212 (7)0.0191 (7)0.0010 (5)0.0011 (5)0.0048 (6)
O8W0.0166 (6)0.0198 (7)0.0208 (7)0.0057 (6)0.0027 (5)0.0062 (6)
O9W0.0131 (6)0.0193 (7)0.0220 (7)0.0023 (5)0.0003 (5)0.0052 (6)
O10W0.0134 (6)0.0171 (7)0.0129 (6)0.0033 (5)0.0030 (5)0.0025 (5)
O11W0.0170 (7)0.0252 (8)0.0155 (7)0.0038 (6)0.0020 (5)0.0013 (6)
O12W0.0182 (6)0.0114 (6)0.0095 (6)0.0067 (5)0.0022 (5)0.0016 (5)
O13W0.0135 (6)0.0128 (6)0.0134 (6)0.0002 (5)0.0026 (5)0.0031 (5)
O14W0.0133 (6)0.0117 (6)0.0122 (6)0.0016 (5)0.0026 (5)0.0016 (5)
Geometric parameters (Å, º) top
Nd1—O72.4508 (13)N3—C191.335 (2)
Nd1—O12.4600 (13)N3—C151.340 (2)
Nd1—O92.4617 (13)C1—C21.389 (3)
Nd1—O112.4925 (13)C1—C61.514 (2)
Nd1—O32.5009 (13)C2—C31.387 (3)
Nd1—O52.5377 (13)C2—H2A0.9500
Nd1—N12.5723 (15)C3—C41.389 (3)
Nd1—N22.5825 (15)C3—H3A0.9500
Nd1—N32.5874 (15)C4—C51.390 (2)
Na1—O2W2.4029 (14)C4—H4A0.9500
Na1—O2Wi2.4029 (14)C5—C71.510 (2)
Na1—O1Wi2.4072 (15)C7—Na3iii3.1024 (18)
Na1—O1W2.4072 (15)C8—C91.390 (3)
Na1—O22.4596 (14)C8—C131.512 (3)
Na1—O2i2.4596 (14)C9—C101.387 (3)
Na1—H22.5227C9—H9A0.9500
Na2—O8ii2.3909 (14)C10—C111.391 (3)
Na2—O82.3909 (14)C10—H10A0.9500
Na2—O13Wiii2.4137 (14)C11—C121.390 (3)
Na2—O13Wiv2.4137 (14)C11—H11A0.9500
Na2—O10Wii2.4441 (14)C12—C141.510 (2)
Na2—O10W2.4441 (14)C15—C161.385 (2)
Na3—O12W2.2656 (15)C15—C201.510 (2)
Na3—O14W2.3418 (15)C16—C171.390 (3)
Na3—O13W2.4217 (16)C16—H16A0.9500
Na3—O4iii2.4329 (15)C17—C181.394 (3)
Na3—O10i2.4395 (15)C17—H17A0.9500
Na3—O2W2.4739 (16)C18—C191.387 (2)
Na3—C7iii3.1024 (18)C18—H18A0.9500
Na3—C20i3.1094 (19)C19—C211.513 (2)
Na3—Na43.6104 (11)C20—Na3i3.1094 (19)
Na3—H32.6620O1W—H10.8499
Na3—H282.4129O1W—H20.8500
Na4—O8W2.3844 (17)O2W—H30.8500
Na4—O5W2.4127 (17)O2W—H40.8500
Na4—O12iii2.4192 (16)O3W—H50.8503
Na4—O12W2.4292 (16)O3W—H60.8502
Na4—O6v2.5099 (15)O4W—H70.8499
Na4—O10i2.5422 (16)O4W—H80.8499
Na4—H242.6053O5W—H90.8500
O1—C61.281 (2)O5W—H100.8499
O2—C61.240 (2)O6W—H110.8500
O3—C71.283 (2)O6W—H120.8500
O4—C71.242 (2)O7W—H130.8499
O4—Na3iii2.4329 (15)O7W—H140.8500
O5—C131.281 (2)O8W—H150.8501
O6—C131.246 (2)O8W—H160.8501
O6—Na4v2.5099 (15)O9W—H170.8499
O7—C141.275 (2)O9W—H180.8500
O8—C141.244 (2)O10W—H190.8499
O9—C201.283 (2)O10W—H200.8498
O10—C201.239 (2)O11W—H210.8499
O10—Na3i2.4395 (15)O11W—H220.8499
O10—Na4i2.5422 (16)O12W—H230.8499
O11—C211.283 (2)O12W—H240.8499
O12—C211.239 (2)O13W—Na2vi2.4137 (14)
O12—Na4iii2.4192 (16)O13W—H250.8499
N1—C51.339 (2)O13W—H260.8499
N1—C11.342 (2)O14W—H270.8500
N2—C121.339 (2)O14W—H280.8500
N2—C81.342 (2)
O7—Nd1—O1154.28 (4)O5W—Na4—Na3100.66 (4)
O7—Nd1—O992.29 (4)O12iii—Na4—Na3109.15 (4)
O1—Nd1—O975.80 (4)O12W—Na4—Na338.10 (3)
O7—Nd1—O1175.39 (4)O6v—Na4—Na3154.52 (4)
O1—Nd1—O1192.38 (4)O10i—Na4—Na342.44 (3)
O9—Nd1—O11124.29 (4)O8W—Na4—H2493.4
O7—Nd1—O373.69 (4)O5W—Na4—H2489.4
O1—Nd1—O3125.48 (4)O12iii—Na4—H2465.0
O9—Nd1—O3153.43 (4)O12W—Na4—H2419.0
O11—Nd1—O374.73 (4)O6v—Na4—H24154.5
O7—Nd1—O5124.82 (4)O10i—Na4—H2492.5
O1—Nd1—O574.49 (4)Na3—Na4—H2450.2
O9—Nd1—O574.56 (4)C6—O1—Nd1124.98 (11)
O11—Nd1—O5154.30 (4)C6—O2—Na1120.13 (12)
O3—Nd1—O594.73 (4)C7—O3—Nd1125.05 (11)
O7—Nd1—N1133.21 (5)C7—O4—Na3iii110.97 (11)
O1—Nd1—N162.96 (4)C13—O5—Nd1125.87 (11)
O9—Nd1—N1134.46 (5)C13—O6—Na4v157.60 (12)
O11—Nd1—N177.85 (4)C14—O7—Nd1124.02 (11)
O3—Nd1—N162.55 (4)C14—O8—Na2121.21 (12)
O5—Nd1—N176.50 (4)C20—O9—Nd1126.43 (11)
O7—Nd1—N263.22 (4)C20—O10—Na3i111.18 (11)
O1—Nd1—N2133.90 (4)C20—O10—Na4i145.09 (13)
O9—Nd1—N279.28 (4)Na3i—O10—Na4i92.87 (5)
O11—Nd1—N2133.57 (4)C21—O11—Nd1125.94 (11)
O3—Nd1—N274.27 (4)C21—O12—Na4iii129.72 (12)
O5—Nd1—N261.71 (4)C5—N1—C1119.14 (15)
N1—Nd1—N2115.79 (5)C5—N1—Nd1120.92 (11)
O7—Nd1—N378.27 (4)C1—N1—Nd1119.76 (11)
O1—Nd1—N376.01 (4)C12—N2—C8119.13 (15)
O9—Nd1—N362.24 (4)C12—N2—Nd1118.72 (11)
O11—Nd1—N362.06 (4)C8—N2—Nd1122.02 (11)
O3—Nd1—N3133.03 (4)C19—N3—C15118.86 (15)
O5—Nd1—N3132.24 (4)C19—N3—Nd1120.90 (11)
N1—Nd1—N3120.42 (5)C15—N3—Nd1120.03 (11)
N2—Nd1—N3123.78 (5)N1—C1—C2121.75 (16)
O2W—Na1—O2Wi180.0N1—C1—C6114.55 (15)
O2W—Na1—O1Wi95.09 (5)C2—C1—C6123.68 (16)
O2Wi—Na1—O1Wi84.91 (5)C3—C2—C1118.99 (17)
O2W—Na1—O1W84.91 (5)C3—C2—H2A120.5
O2Wi—Na1—O1W95.09 (5)C1—C2—H2A120.5
O1Wi—Na1—O1W180.00 (7)C2—C3—C4119.34 (18)
O2W—Na1—O290.87 (5)C2—C3—H3A120.3
O2Wi—Na1—O289.13 (5)C4—C3—H3A120.3
O1Wi—Na1—O282.69 (5)C3—C4—C5118.21 (17)
O1W—Na1—O297.31 (5)C3—C4—H4A120.9
O2W—Na1—O2i89.13 (5)C5—C4—H4A120.9
O2Wi—Na1—O2i90.87 (5)N1—C5—C4122.51 (17)
O1Wi—Na1—O2i97.31 (5)N1—C5—C7114.93 (15)
O1W—Na1—O2i82.69 (5)C4—C5—C7122.54 (16)
O2—Na1—O2i180.00 (6)O2—C6—O1124.97 (17)
O2W—Na1—H274.9O2—C6—C1119.45 (16)
O2Wi—Na1—H2105.1O1—C6—C1115.58 (15)
O1Wi—Na1—H2160.3O4—C7—O3125.17 (17)
O1W—Na1—H219.7O4—C7—C5119.38 (16)
O2—Na1—H2113.8O3—C7—C5115.44 (15)
O2i—Na1—H266.2O4—C7—Na3iii47.07 (9)
O8ii—Na2—O8180.000 (1)O3—C7—Na3iii102.69 (11)
O8ii—Na2—O13Wiii91.52 (5)C5—C7—Na3iii121.90 (11)
O8—Na2—O13Wiii88.48 (5)N2—C8—C9122.12 (17)
O8ii—Na2—O13Wiv88.48 (5)N2—C8—C13114.99 (15)
O8—Na2—O13Wiv91.52 (5)C9—C8—C13122.87 (16)
O13Wiii—Na2—O13Wiv180.00 (3)C10—C9—C8118.63 (17)
O8ii—Na2—O10Wii90.66 (5)C10—C9—H9A120.7
O8—Na2—O10Wii89.34 (5)C8—C9—H9A120.7
O13Wiii—Na2—O10Wii79.28 (5)C9—C10—C11119.31 (18)
O13Wiv—Na2—O10Wii100.72 (5)C9—C10—H10A120.3
O8ii—Na2—O10W89.34 (5)C11—C10—H10A120.3
O8—Na2—O10W90.66 (5)C12—C11—C10118.50 (18)
O13Wiii—Na2—O10W100.72 (5)C12—C11—H11A120.7
O13Wiv—Na2—O10W79.28 (5)C10—C11—H11A120.7
O10Wii—Na2—O10W180.0N2—C12—C11122.22 (16)
O12W—Na3—O14W176.73 (6)N2—C12—C14114.74 (15)
O12W—Na3—O13W86.56 (5)C11—C12—C14123.02 (16)
O14W—Na3—O13W93.12 (5)O6—C13—O5125.93 (17)
O12W—Na3—O4iii90.46 (5)O6—C13—C8118.82 (16)
O14W—Na3—O4iii92.79 (5)O5—C13—C8115.23 (15)
O13W—Na3—O4iii87.59 (5)O8—C14—O7125.02 (17)
O12W—Na3—O10i83.22 (5)O8—C14—C12118.91 (16)
O14W—Na3—O10i93.51 (5)O7—C14—C12116.06 (15)
O13W—Na3—O10i88.84 (5)N3—C15—C16122.48 (16)
O4iii—Na3—O10i172.92 (5)N3—C15—C20114.72 (15)
O12W—Na3—O2W90.23 (5)C16—C15—C20122.80 (16)
O14W—Na3—O2W90.00 (5)C15—C16—C17118.49 (17)
O13W—Na3—O2W176.53 (5)C15—C16—H16A120.8
O4iii—Na3—O2W93.75 (5)C17—C16—H16A120.8
O10i—Na3—O2W89.48 (5)C16—C17—C18119.31 (18)
O12W—Na3—C7iii71.81 (5)C16—C17—H17A120.3
O14W—Na3—C7iii111.27 (5)C18—C17—H17A120.3
O13W—Na3—C7iii75.42 (5)C19—C18—C17118.10 (17)
O4iii—Na3—C7iii21.95 (4)C19—C18—H18A120.9
O10i—Na3—C7iii150.98 (5)C17—C18—H18A120.9
O2W—Na3—C7iii104.82 (5)N3—C19—C18122.75 (16)
O12W—Na3—C20i99.12 (5)N3—C19—C21114.80 (15)
O14W—Na3—C20i77.79 (5)C18—C19—C21122.43 (16)
O13W—Na3—C20i104.56 (5)O10—C20—O9125.66 (16)
O4iii—Na3—C20i164.86 (5)O10—C20—C15119.46 (16)
O10i—Na3—C20i21.80 (4)O9—C20—C15114.89 (15)
O2W—Na3—C20i74.64 (5)O10—C20—Na3i47.02 (9)
C7iii—Na3—C20i170.93 (5)O9—C20—Na3i80.98 (10)
O12W—Na3—Na441.43 (4)C15—C20—Na3i158.29 (12)
O14W—Na3—Na4135.39 (4)O12—C21—O11125.91 (16)
O13W—Na3—Na474.65 (4)O12—C21—C19119.50 (15)
O4iii—Na3—Na4128.31 (4)O11—C21—C19114.59 (15)
O10i—Na3—Na444.69 (4)Na1—O1W—H1127.8
O2W—Na3—Na4102.05 (4)Na1—O1W—H287.9
C7iii—Na3—Na4106.81 (4)H1—O1W—H2107.4
C20i—Na3—Na464.85 (4)Na1—O2W—Na3131.76 (6)
O12W—Na3—H3100.4Na1—O2W—H3115.3
O14W—Na3—H380.7Na3—O2W—H393.3
O13W—Na3—H3164.2Na1—O2W—H4101.0
O4iii—Na3—H378.2Na3—O2W—H4106.5
O10i—Na3—H3106.0H3—O2W—H4107.4
O2W—Na3—H318.6H5—O3W—H6107.3
C7iii—Na3—H393.1H7—O4W—H8107.4
C20i—Na3—H388.5Na4—O5W—H9101.3
Na4—Na3—H3119.8Na4—O5W—H10110.2
O12W—Na3—H28156.7H9—O5W—H10107.4
O14W—Na3—H2820.5H11—O6W—H12107.4
O13W—Na3—H28103.0H13—O7W—H14107.4
O4iii—Na3—H28110.9Na4—O8W—H15133.2
O10i—Na3—H2875.9Na4—O8W—H16113.0
O2W—Na3—H2879.5H15—O8W—H16107.4
C7iii—Na3—H28130.9H17—O9W—H18107.4
C20i—Na3—H2858.1Na2—O10W—H19108.2
Na4—Na3—H28120.3Na2—O10W—H20106.2
H3—Na3—H2876.1H19—O10W—H20107.4
O8W—Na4—O5W177.17 (6)H21—O11W—H22107.4
O8W—Na4—O12iii76.61 (6)Na3—O12W—Na4100.47 (6)
O5W—Na4—O12iii104.39 (6)Na3—O12W—H23119.1
O8W—Na4—O12W102.43 (6)Na4—O12W—H23114.3
O5W—Na4—O12W80.34 (5)Na3—O12W—H24119.9
O12iii—Na4—O12W83.56 (5)Na4—O12W—H2492.3
O8W—Na4—O6v97.28 (5)H23—O12W—H24107.4
O5W—Na4—O6v80.02 (5)Na2vi—O13W—Na3128.67 (6)
O12iii—Na4—O6v95.11 (5)Na2vi—O13W—H25110.0
O12W—Na4—O6v159.32 (6)Na3—O13W—H25105.0
O8W—Na4—O10i79.49 (5)Na2vi—O13W—H26102.5
O5W—Na4—O10i100.69 (6)Na3—O13W—H26101.3
O12iii—Na4—O10i145.67 (6)H25—O13W—H26107.4
O12W—Na4—O10i77.92 (5)Na3—O14W—H27107.9
O6v—Na4—O10i112.15 (5)Na3—O14W—H2884.5
O8W—Na4—Na381.40 (4)H27—O14W—H28107.4
O12W—Na3—Na4—O8W123.07 (7)O5—Nd1—N3—C19155.68 (12)
O14W—Na3—Na4—O8W58.05 (8)N1—Nd1—N3—C1956.04 (14)
O13W—Na3—Na4—O8W20.54 (5)N2—Nd1—N3—C19123.68 (13)
O4iii—Na3—Na4—O8W94.73 (7)O7—Nd1—N3—C15107.75 (13)
O10i—Na3—Na4—O8W83.79 (7)O1—Nd1—N3—C1572.29 (13)
O2W—Na3—Na4—O8W160.55 (6)O9—Nd1—N3—C158.81 (12)
C7iii—Na3—Na4—O8W89.71 (6)O11—Nd1—N3—C15172.70 (14)
C20i—Na3—Na4—O8W94.10 (6)O3—Nd1—N3—C15161.86 (12)
O12W—Na3—Na4—O5W58.90 (7)O5—Nd1—N3—C1519.05 (15)
O14W—Na3—Na4—O5W119.98 (7)N1—Nd1—N3—C15118.69 (13)
O13W—Na3—Na4—O5W161.43 (6)N2—Nd1—N3—C1561.59 (14)
O4iii—Na3—Na4—O5W87.24 (7)C5—N1—C1—C21.7 (3)
O10i—Na3—Na4—O5W94.24 (7)Nd1—N1—C1—C2173.51 (14)
O2W—Na3—Na4—O5W17.48 (6)C5—N1—C1—C6179.94 (15)
C7iii—Na3—Na4—O5W92.26 (6)Nd1—N1—C1—C64.8 (2)
C20i—Na3—Na4—O5W83.93 (6)N1—C1—C2—C32.4 (3)
O12W—Na3—Na4—O12iii50.55 (7)C6—C1—C2—C3179.47 (18)
O14W—Na3—Na4—O12iii130.57 (7)C1—C2—C3—C41.0 (3)
O13W—Na3—Na4—O12iii51.98 (6)C2—C3—C4—C51.1 (3)
O4iii—Na3—Na4—O12iii22.22 (7)C1—N1—C5—C40.5 (3)
O10i—Na3—Na4—O12iii156.31 (7)Nd1—N1—C5—C4175.65 (14)
O2W—Na3—Na4—O12iii126.93 (6)C1—N1—C5—C7178.18 (15)
C7iii—Na3—Na4—O12iii17.20 (6)Nd1—N1—C5—C73.1 (2)
C20i—Na3—Na4—O12iii166.61 (6)C3—C4—C5—N11.9 (3)
O14W—Na3—Na4—O12W178.88 (8)C3—C4—C5—C7176.71 (18)
O13W—Na3—Na4—O12W102.53 (7)Na1—O2—C6—O116.8 (2)
O4iii—Na3—Na4—O12W28.34 (7)Na1—O2—C6—C1162.33 (12)
O10i—Na3—Na4—O12W153.13 (8)Nd1—O1—C6—O2162.32 (14)
O2W—Na3—Na4—O12W76.37 (7)Nd1—O1—C6—C116.8 (2)
C7iii—Na3—Na4—O12W33.36 (6)N1—C1—C6—O2172.28 (16)
C20i—Na3—Na4—O12W142.83 (7)C2—C1—C6—O26.0 (3)
O12W—Na3—Na4—O6v148.04 (12)N1—C1—C6—O16.9 (2)
O14W—Na3—Na4—O6v30.84 (14)C2—C1—C6—O1174.82 (17)
O13W—Na3—Na4—O6v109.43 (11)Na3iii—O4—C7—O373.24 (19)
O4iii—Na3—Na4—O6v176.38 (10)Na3iii—O4—C7—C5107.73 (15)
O10i—Na3—Na4—O6v5.10 (11)Nd1—O3—C7—O4168.00 (13)
O2W—Na3—Na4—O6v71.66 (11)Nd1—O3—C7—C512.9 (2)
C7iii—Na3—Na4—O6v178.60 (11)Nd1—O3—C7—Na3iii122.05 (9)
C20i—Na3—Na4—O6v5.21 (11)N1—C5—C7—O4170.97 (16)
O12W—Na3—Na4—O10i153.13 (8)C4—C5—C7—O410.3 (3)
O14W—Na3—Na4—O10i25.74 (8)N1—C5—C7—O39.9 (2)
O13W—Na3—Na4—O10i104.33 (6)C4—C5—C7—O3168.82 (17)
O4iii—Na3—Na4—O10i178.53 (7)N1—C5—C7—Na3iii115.73 (14)
O2W—Na3—Na4—O10i76.76 (6)C4—C5—C7—Na3iii65.5 (2)
C7iii—Na3—Na4—O10i173.51 (7)C12—N2—C8—C92.0 (3)
C20i—Na3—Na4—O10i10.30 (6)Nd1—N2—C8—C9177.85 (14)
O7—Nd1—O1—C6149.32 (13)C12—N2—C8—C13176.50 (15)
O9—Nd1—O1—C6146.17 (14)Nd1—N2—C8—C130.6 (2)
O11—Nd1—O1—C689.01 (14)N2—C8—C9—C102.7 (3)
O3—Nd1—O1—C616.11 (15)C13—C8—C9—C10175.65 (18)
O5—Nd1—O1—C668.57 (14)C8—C9—C10—C110.8 (3)
N1—Nd1—O1—C613.94 (13)C9—C10—C11—C121.6 (3)
N2—Nd1—O1—C686.82 (15)C8—N2—C12—C110.6 (3)
N3—Nd1—O1—C6149.43 (14)Nd1—N2—C12—C11175.39 (14)
O2W—Na1—O2—C6146.45 (14)C8—N2—C12—C14179.18 (15)
O2Wi—Na1—O2—C633.55 (14)Nd1—N2—C12—C143.2 (2)
O1Wi—Na1—O2—C651.42 (14)C10—C11—C12—N22.4 (3)
O1W—Na1—O2—C6128.58 (14)C10—C11—C12—C14179.17 (19)
O7—Nd1—O3—C7154.60 (14)Na4v—O6—C13—O5124.1 (3)
O1—Nd1—O3—C76.15 (15)Na4v—O6—C13—C854.3 (4)
O9—Nd1—O3—C7144.89 (13)Nd1—O5—C13—O6176.29 (13)
O11—Nd1—O3—C775.70 (13)Nd1—O5—C13—C85.3 (2)
O5—Nd1—O3—C780.46 (13)N2—C8—C13—O6177.84 (16)
N1—Nd1—O3—C78.33 (12)C9—C8—C13—O63.7 (3)
N2—Nd1—O3—C7139.30 (14)N2—C8—C13—O53.6 (2)
N3—Nd1—O3—C798.87 (14)C9—C8—C13—O5174.86 (17)
O7—Nd1—O5—C130.47 (15)Na2—O8—C14—O786.4 (2)
O1—Nd1—O5—C13161.52 (14)Na2—O8—C14—C1292.15 (17)
O9—Nd1—O5—C1382.33 (14)Nd1—O7—C14—O8157.13 (14)
O11—Nd1—O5—C13136.99 (13)Nd1—O7—C14—C1221.5 (2)
O3—Nd1—O5—C1372.93 (14)N2—C12—C14—O8167.81 (16)
N1—Nd1—O5—C13133.22 (14)C11—C12—C14—O810.7 (3)
N2—Nd1—O5—C133.63 (13)N2—C12—C14—O710.9 (2)
N3—Nd1—O5—C13107.74 (14)C11—C12—C14—O7170.59 (18)
O1—Nd1—O7—C14154.52 (13)C19—N3—C15—C161.4 (3)
O9—Nd1—O7—C1493.38 (14)Nd1—N3—C15—C16173.40 (14)
O11—Nd1—O7—C14141.71 (14)C19—N3—C15—C20179.03 (15)
O3—Nd1—O7—C1463.68 (14)Nd1—N3—C15—C206.1 (2)
O5—Nd1—O7—C1420.64 (15)N3—C15—C16—C171.1 (3)
N1—Nd1—O7—C1484.62 (15)C20—C15—C16—C17179.37 (19)
N2—Nd1—O7—C1416.61 (13)C15—C16—C17—C180.0 (3)
N3—Nd1—O7—C14154.42 (14)C16—C17—C18—C190.8 (3)
O13Wiii—Na2—O8—C1445.53 (14)C15—N3—C19—C180.6 (3)
O13Wiv—Na2—O8—C14134.47 (14)Nd1—N3—C19—C18174.21 (14)
O10Wii—Na2—O8—C1433.76 (14)C15—N3—C19—C21179.00 (15)
O10W—Na2—O8—C14146.24 (14)Nd1—N3—C19—C214.2 (2)
O7—Nd1—O9—C2087.84 (14)C17—C18—C19—N30.5 (3)
O1—Nd1—O9—C2069.07 (14)C17—C18—C19—C21177.77 (19)
O11—Nd1—O9—C2014.00 (16)Na3i—O10—C20—O921.2 (2)
O3—Nd1—O9—C20144.57 (13)Na4i—O10—C20—O9151.66 (15)
O5—Nd1—O9—C20146.58 (15)Na3i—O10—C20—C15158.78 (13)
N1—Nd1—O9—C2094.19 (14)Na4i—O10—C20—C1528.3 (3)
N2—Nd1—O9—C20150.04 (14)Na4i—O10—C20—Na3i130.5 (2)
N3—Nd1—O9—C2012.38 (13)Nd1—O9—C20—O10166.02 (14)
O7—Nd1—O11—C2173.99 (14)Nd1—O9—C20—C1513.9 (2)
O1—Nd1—O11—C2183.08 (14)Nd1—O9—C20—Na3i150.49 (10)
O9—Nd1—O11—C218.68 (16)N3—C15—C20—O10175.85 (16)
O3—Nd1—O11—C21150.70 (14)C16—C15—C20—O103.7 (3)
O5—Nd1—O11—C21141.02 (13)N3—C15—C20—O94.1 (2)
N1—Nd1—O11—C21144.76 (14)C16—C15—C20—O9176.35 (18)
N2—Nd1—O11—C21101.06 (14)N3—C15—C20—Na3i130.1 (3)
N3—Nd1—O11—C2110.29 (13)C16—C15—C20—Na3i49.4 (4)
O7—Nd1—N1—C520.85 (15)Na4iii—O12—C21—O116.1 (3)
O1—Nd1—N1—C5176.12 (14)Na4iii—O12—C21—C19174.67 (12)
O9—Nd1—N1—C5156.36 (12)Nd1—O11—C21—O12164.69 (14)
O11—Nd1—N1—C577.05 (13)Nd1—O11—C21—C1916.1 (2)
O3—Nd1—N1—C51.89 (12)N3—C19—C21—O12168.33 (16)
O5—Nd1—N1—C5104.61 (13)C18—C19—C21—O1213.2 (3)
N2—Nd1—N1—C555.71 (14)N3—C19—C21—O1112.4 (2)
N3—Nd1—N1—C5124.03 (13)C18—C19—C21—O11166.04 (18)
O7—Nd1—N1—C1164.08 (11)O1Wi—Na1—O2W—Na3107.70 (8)
O1—Nd1—N1—C18.80 (12)O1W—Na1—O2W—Na372.30 (8)
O9—Nd1—N1—C118.72 (15)O2—Na1—O2W—Na324.96 (8)
O11—Nd1—N1—C1107.87 (13)O2i—Na1—O2W—Na3155.04 (8)
O3—Nd1—N1—C1173.19 (14)O12W—Na3—O2W—Na15.11 (9)
O5—Nd1—N1—C170.46 (13)O14W—Na3—O2W—Na1171.63 (8)
N2—Nd1—N1—C1119.37 (13)O4iii—Na3—O2W—Na195.58 (8)
N3—Nd1—N1—C160.89 (14)O10i—Na3—O2W—Na178.12 (8)
O7—Nd1—N2—C129.08 (12)C7iii—Na3—O2W—Na176.33 (9)
O1—Nd1—N2—C12165.27 (11)C20i—Na3—O2W—Na194.29 (8)
O9—Nd1—N2—C12107.19 (13)Na4—Na3—O2W—Na134.91 (9)
O11—Nd1—N2—C1220.49 (15)O13W—Na3—O12W—Na470.57 (6)
O3—Nd1—N2—C1270.27 (13)O4iii—Na3—O12W—Na4158.13 (6)
O5—Nd1—N2—C12174.69 (14)O10i—Na3—O12W—Na418.66 (5)
N1—Nd1—N2—C12118.36 (13)O2W—Na3—O12W—Na4108.11 (6)
N3—Nd1—N2—C1261.37 (14)C7iii—Na3—O12W—Na4146.35 (6)
O7—Nd1—N2—C8175.02 (14)C20i—Na3—O12W—Na433.63 (6)
O1—Nd1—N2—C818.83 (16)O8W—Na4—O12W—Na358.05 (7)
O9—Nd1—N2—C876.91 (13)O5W—Na4—O12W—Na3121.40 (6)
O11—Nd1—N2—C8155.42 (12)O12iii—Na4—O12W—Na3132.77 (6)
O3—Nd1—N2—C8105.63 (13)O6v—Na4—O12W—Na3139.83 (15)
O5—Nd1—N2—C81.21 (12)O10i—Na4—O12W—Na318.17 (5)
N1—Nd1—N2—C857.54 (14)O12W—Na3—O13W—Na2vi169.91 (8)
N3—Nd1—N2—C8122.73 (13)O14W—Na3—O13W—Na2vi13.36 (8)
O7—Nd1—N3—C1977.52 (13)O4iii—Na3—O13W—Na2vi79.31 (8)
O1—Nd1—N3—C19102.44 (13)O10i—Na3—O13W—Na2vi106.81 (8)
O9—Nd1—N3—C19176.45 (15)C7iii—Na3—O13W—Na2vi97.82 (8)
O11—Nd1—N3—C192.03 (12)C20i—Na3—O13W—Na2vi91.55 (8)
O3—Nd1—N3—C1923.41 (16)Na4—Na3—O13W—Na2vi149.77 (8)
Symmetry codes: (i) x+2, y1, z+1; (ii) x+2, y, z+2; (iii) x+2, y, z+1; (iv) x, y, z+1; (v) x+3, y1, z+1; (vi) x, y, z1.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1W—H1···O3Wii0.851.902.736 (3)167
O1W—H2···O1i0.852.012.853 (2)169
O2W—H3···O6Wvii0.851.922.758 (2)170
O2W—H4···O1i0.852.283.030 (2)147
O3W—H5···O6W0.851.932.775 (2)174
O3W—H6···O11Wviii0.852.002.816 (2)162
O4W—H7···O7Wix0.852.012.849 (2)172
O4W—H8···O10Wx0.851.982.821 (2)173
O5W—H9···O1W0.851.972.815 (2)170
O5W—H10···O11Wxi0.851.982.826 (2)171
O6W—H11···O6ii0.852.002.839 (2)167
O6W—H12···O4ix0.852.072.856 (2)154
O7W—H13···O9Wxii0.852.122.968 (2)175
O7W—H14···O7ii0.851.962.811 (2)177
O8W—H15···O4Wxi0.851.912.751 (2)170
O9W—H17···O12ii0.852.092.937 (2)176
O9W—H18···O14Wxiii0.852.022.811 (2)155
O10W—H19···O9Wxiv0.851.972.817 (2)173
O10W—H20···O3ii0.852.092.936 (2)175
O11W—H21···O5ii0.851.982.806 (2)165
O11W—H22···O5Wii0.852.142.921 (2)153
O12W—H23···O20.851.952.788 (2)172
O12W—H24···O11iii0.851.872.718 (2)175
O13W—H25···O8W0.851.902.744 (2)176
O13W—H26···O3iii0.852.242.985 (2)146
O14W—H27···O8vi0.851.862.705 (2)172
O14W—H28···O9i0.851.912.743 (2)168
Symmetry codes: (i) x+2, y1, z+1; (ii) x+2, y, z+2; (iii) x+2, y, z+1; (vi) x, y, z1; (vii) x, y1, z1; (viii) x+1, y+1, z+3; (ix) x+2, y+1, z+2; (x) x+1, y+1, z+2; (xi) x+1, y1, z1; (xii) x+3, y, z+2; (xiii) x+1, y, z+1; (xiv) x1, y, z.
(II) top
Crystal data top
C21H25ErN3Na3O20·3.5(H2O)F(000) = 1872
Mr = 938.73Dx = 1.906 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybcCell parameters from 845 reflections
a = 9.6488 (8) Åθ = 3.1–21.4°
b = 18.9547 (15) ŵ = 2.71 mm1
c = 17.8915 (14) ÅT = 100 K
β = 91.735 (1)°Cube, pink
V = 3270.7 (5) Å30.26 × 0.26 × 0.22 mm
Z = 4
Data collection top
Bruker Apex II CCD area detector
diffractometer
8629 independent reflections
Radiation source: fine-focus sealed tube6822 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.051
ω scansθmax = 29.0°, θmin = 1.6°
Absorption correction: multi-scan
APEX2 (Bruker, 2005)
h = 1313
Tmin = 0.500, Tmax = 0.561k = 2525
35493 measured reflectionsl = 2424
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.062Hydrogen site location: mixed
wR(F2) = 0.185H-atom parameters constrained
S = 1.02 w = 1/[σ2(Fo2) + (0.120P)2 + 11.P]
where P = (Fo2 + 2Fc2)/3
8629 reflections(Δ/σ)max = 0.001
443 parametersΔρmax = 3.32 e Å3
0 restraintsΔρmin = 3.91 e Å3
Crystal data top
C21H25ErN3Na3O20·3.5(H2O)V = 3270.7 (5) Å3
Mr = 938.73Z = 4
Monoclinic, P21/cMo Kα radiation
a = 9.6488 (8) ŵ = 2.71 mm1
b = 18.9547 (15) ÅT = 100 K
c = 17.8915 (14) Å0.26 × 0.26 × 0.22 mm
β = 91.735 (1)°
Data collection top
Bruker Apex II CCD area detector
diffractometer
8629 independent reflections
Absorption correction: multi-scan
APEX2 (Bruker, 2005)
6822 reflections with I > 2σ(I)
Tmin = 0.500, Tmax = 0.561Rint = 0.051
35493 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.0620 restraints
wR(F2) = 0.185H-atom parameters constrained
S = 1.02 w = 1/[σ2(Fo2) + (0.120P)2 + 11.P]
where P = (Fo2 + 2Fc2)/3
8629 reflectionsΔρmax = 3.32 e Å3
443 parametersΔρmin = 3.91 e Å3
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*/UeqOcc. (<1)
Er10.44976 (3)0.280125 (16)0.393431 (16)0.01887 (11)
O10.6402 (5)0.3608 (3)0.3970 (3)0.0222 (10)
O20.7867 (5)0.4328 (3)0.4581 (3)0.0224 (10)
O30.2804 (5)0.2587 (3)0.4843 (3)0.0240 (10)
O40.1608 (5)0.2940 (3)0.5832 (3)0.0234 (10)
O50.6061 (6)0.2149 (3)0.4696 (3)0.0267 (11)
O60.7021 (8)0.1121 (4)0.5052 (4)0.0546 (19)
O70.2437 (6)0.2425 (3)0.3277 (3)0.0300 (11)
O80.1159 (7)0.1583 (4)0.2705 (4)0.0535 (19)
O90.6063 (5)0.2293 (3)0.3101 (3)0.0224 (8)
O100.6815 (6)0.2045 (3)0.1955 (3)0.0282 (11)
O110.3070 (5)0.3820 (3)0.3754 (3)0.0244 (10)
O120.1823 (8)0.4504 (4)0.3004 (4)0.060 (2)
N10.4719 (6)0.3524 (3)0.5082 (3)0.0206 (11)
N20.4154 (7)0.1519 (3)0.3874 (3)0.0272 (13)
N30.4419 (6)0.3260 (3)0.2650 (3)0.0191 (11)
C10.5782 (6)0.3983 (4)0.5165 (4)0.0193 (12)
C20.5896 (8)0.4420 (4)0.5785 (4)0.0264 (14)
H2A0.66520.47380.58450.032*
C30.4876 (8)0.4382 (4)0.6319 (4)0.0301 (16)
H3A0.49210.46800.67450.036*
C40.3808 (7)0.3911 (4)0.6225 (4)0.0239 (14)
H4A0.31120.38750.65870.029*
C50.3757 (7)0.3488 (4)0.5594 (4)0.0209 (13)
C60.6768 (6)0.3972 (4)0.4528 (4)0.0193 (12)
C70.2627 (7)0.2964 (4)0.5423 (4)0.0204 (13)
C80.5115 (8)0.1097 (4)0.4191 (4)0.0299 (16)
C90.5145 (10)0.0369 (5)0.4070 (6)0.043 (2)
H9A0.58290.00740.43020.052*
C100.4096 (10)0.0099 (5)0.3583 (6)0.047 (2)
H10A0.40620.03930.34810.056*
C110.3121 (9)0.0539 (5)0.3256 (5)0.041 (2)
H11A0.24140.03570.29290.050*
C120.3191 (8)0.1251 (5)0.3412 (4)0.0320 (17)
C130.6171 (9)0.1468 (5)0.4688 (5)0.0352 (18)
C140.2178 (8)0.1780 (5)0.3108 (4)0.0335 (18)
C150.5094 (7)0.2936 (4)0.2111 (4)0.0224 (8)
C160.4848 (7)0.3077 (4)0.1356 (4)0.0216 (13)
H16A0.53570.28420.09840.026*
C170.3844 (7)0.3567 (4)0.1162 (4)0.0254 (14)
H17A0.36440.36690.06510.030*
C180.3119 (7)0.3913 (4)0.1720 (4)0.0241 (14)
H18A0.24260.42540.15990.029*
C190.3454 (7)0.3740 (4)0.2459 (4)0.0215 (13)
C200.6089 (7)0.2383 (4)0.2397 (4)0.0194 (12)
C210.2690 (8)0.4036 (4)0.3111 (4)0.0294 (16)
Na10.9659 (3)0.44832 (15)0.36749 (16)0.0252 (6)
Na20.9724 (3)0.36516 (15)0.52986 (17)0.0261 (6)
Na3A1.0015 (6)0.2001 (3)0.6030 (3)0.0488 (8)0.747 (11)
Na3B0.9313 (17)0.1704 (9)0.5799 (9)0.0488 (8)0.25
O1W0.8088 (8)0.4035 (4)0.2787 (4)0.057 (2)
H10.74420.41200.30880.085*
H20.78380.42220.23730.085*
O2W0.9954 (6)0.5751 (3)0.3513 (3)0.0320 (12)
H31.07450.59460.34870.048*
H40.94230.61070.35400.048*
O3W1.0080 (5)0.3225 (3)0.4044 (3)0.0302 (12)
H50.95720.28680.39480.045*
H61.08640.31090.38770.045*
O4W1.1272 (5)0.4434 (2)0.4748 (3)0.0221 (10)
H71.19890.42580.45570.033*
H81.15810.48070.49590.033*
O5W0.8149 (8)0.2771 (3)0.5613 (4)0.0488 (8)
H90.77500.29060.60050.073*
H100.75280.25750.53380.073*
O6W1.0710 (7)0.1562 (4)0.4831 (4)0.0488 (8)
H111.13490.18710.48360.073*
H121.01570.16860.44760.073*
O7W1.0158 (7)0.2053 (4)0.7164 (4)0.0488 (8)
H130.95820.18830.74660.073*
H141.03920.24450.73610.073*
O8W0.8600 (7)0.1045 (4)0.6314 (4)0.0488 (8)
H150.91710.07270.61920.073*
H160.78180.08650.61930.073*
O9W0.1185 (6)0.1989 (4)0.3618 (4)0.0463 (16)
H170.06610.18580.32700.069*
H180.19780.20620.34130.069*
O10W0.8050 (10)0.0821 (4)0.2545 (5)0.079 (3)
H190.79220.12490.24180.119*
H200.73530.05970.23660.119*
O11W0.8076 (9)0.0268 (5)0.4809 (6)0.076 (3)
H210.75980.01600.51830.115*
H220.84520.06620.49200.115*
O12W1.0072 (12)0.0241 (7)0.6231 (7)0.041 (3)0.50
H231.00800.02280.67060.062*0.50
H241.08890.03730.61330.062*0.50
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Er10.01766 (16)0.02406 (17)0.01517 (16)0.00082 (11)0.00502 (10)0.00191 (11)
O10.025 (2)0.026 (2)0.017 (2)0.0029 (19)0.0091 (18)0.0042 (18)
O20.020 (2)0.028 (3)0.020 (2)0.0010 (19)0.0069 (18)0.004 (2)
O30.021 (2)0.033 (3)0.018 (2)0.002 (2)0.0062 (18)0.004 (2)
O40.019 (2)0.032 (3)0.019 (2)0.0003 (19)0.0047 (18)0.004 (2)
O50.027 (3)0.035 (3)0.018 (2)0.005 (2)0.0053 (19)0.001 (2)
O60.065 (5)0.058 (4)0.040 (4)0.029 (4)0.011 (3)0.005 (3)
O70.033 (3)0.035 (3)0.022 (3)0.011 (2)0.001 (2)0.002 (2)
O80.038 (3)0.086 (5)0.036 (3)0.019 (3)0.002 (3)0.023 (4)
O90.0140 (16)0.034 (2)0.0193 (19)0.0076 (15)0.0019 (14)0.0009 (16)
O100.031 (3)0.032 (3)0.022 (2)0.008 (2)0.012 (2)0.005 (2)
O110.021 (2)0.029 (3)0.023 (2)0.0031 (19)0.0091 (19)0.005 (2)
O120.069 (5)0.069 (5)0.043 (4)0.049 (4)0.031 (3)0.029 (4)
N10.019 (3)0.024 (3)0.019 (3)0.001 (2)0.004 (2)0.002 (2)
N20.030 (3)0.027 (3)0.025 (3)0.003 (2)0.008 (2)0.001 (2)
N30.020 (3)0.019 (3)0.018 (3)0.002 (2)0.006 (2)0.000 (2)
C10.016 (3)0.026 (3)0.017 (3)0.001 (2)0.008 (2)0.002 (3)
C20.028 (3)0.029 (4)0.023 (3)0.000 (3)0.007 (3)0.004 (3)
C30.030 (4)0.038 (4)0.023 (3)0.003 (3)0.007 (3)0.008 (3)
C40.028 (3)0.031 (4)0.013 (3)0.002 (3)0.006 (2)0.001 (3)
C50.021 (3)0.027 (3)0.015 (3)0.000 (3)0.003 (2)0.003 (3)
C60.015 (3)0.026 (3)0.017 (3)0.000 (2)0.004 (2)0.003 (3)
C70.015 (3)0.025 (3)0.021 (3)0.000 (2)0.005 (2)0.001 (3)
C80.038 (4)0.027 (4)0.025 (4)0.001 (3)0.010 (3)0.002 (3)
C90.046 (5)0.028 (4)0.057 (6)0.001 (4)0.023 (4)0.004 (4)
C100.045 (5)0.026 (4)0.070 (7)0.005 (4)0.019 (5)0.006 (4)
C110.039 (5)0.040 (5)0.045 (5)0.018 (4)0.021 (4)0.011 (4)
C120.027 (4)0.042 (4)0.028 (4)0.009 (3)0.015 (3)0.004 (3)
C130.039 (4)0.041 (5)0.026 (4)0.007 (4)0.005 (3)0.003 (3)
C140.028 (4)0.050 (5)0.023 (4)0.012 (3)0.009 (3)0.007 (3)
C150.0140 (16)0.034 (2)0.0193 (19)0.0076 (15)0.0019 (14)0.0009 (16)
C160.022 (3)0.026 (3)0.016 (3)0.002 (3)0.005 (2)0.002 (3)
C170.025 (3)0.030 (4)0.021 (3)0.006 (3)0.000 (3)0.003 (3)
C180.020 (3)0.030 (4)0.023 (3)0.005 (3)0.007 (3)0.007 (3)
C190.019 (3)0.020 (3)0.026 (3)0.003 (2)0.010 (2)0.001 (3)
C200.018 (3)0.023 (3)0.018 (3)0.001 (2)0.002 (2)0.002 (2)
C210.033 (4)0.026 (4)0.031 (4)0.008 (3)0.020 (3)0.003 (3)
Na10.0283 (14)0.0271 (15)0.0207 (13)0.0040 (11)0.0079 (11)0.0019 (11)
Na20.0204 (13)0.0267 (14)0.0316 (15)0.0013 (11)0.0059 (11)0.0059 (12)
Na3A0.0494 (16)0.0507 (17)0.0471 (17)0.0122 (13)0.0131 (13)0.0055 (13)
Na3B0.0494 (16)0.0507 (17)0.0471 (17)0.0122 (13)0.0131 (13)0.0055 (13)
O1W0.059 (4)0.086 (6)0.025 (3)0.017 (4)0.011 (3)0.008 (3)
O2W0.034 (3)0.029 (3)0.033 (3)0.004 (2)0.003 (2)0.004 (2)
O3W0.026 (3)0.020 (2)0.044 (3)0.006 (2)0.003 (2)0.004 (2)
O4W0.022 (2)0.019 (2)0.026 (2)0.0012 (17)0.0112 (19)0.0041 (19)
O5W0.0494 (16)0.0507 (17)0.0471 (17)0.0122 (13)0.0131 (13)0.0055 (13)
O6W0.0494 (16)0.0507 (17)0.0471 (17)0.0122 (13)0.0131 (13)0.0055 (13)
O7W0.0494 (16)0.0507 (17)0.0471 (17)0.0122 (13)0.0131 (13)0.0055 (13)
O8W0.0494 (16)0.0507 (17)0.0471 (17)0.0122 (13)0.0131 (13)0.0055 (13)
O9W0.030 (3)0.053 (4)0.056 (4)0.001 (3)0.001 (3)0.004 (3)
O10W0.108 (7)0.046 (5)0.086 (6)0.025 (5)0.041 (6)0.013 (4)
O11W0.056 (5)0.063 (5)0.111 (8)0.013 (4)0.004 (5)0.014 (5)
O12W0.032 (6)0.058 (8)0.033 (6)0.010 (6)0.003 (5)0.002 (6)
Geometric parameters (Å, º) top
Er1—O52.353 (5)Na1—O1W2.323 (8)
Er1—O92.360 (5)Na1—O4W2.437 (6)
Er1—O32.375 (5)Na1—O2W2.438 (6)
Er1—O112.388 (5)Na1—O12ii2.440 (7)
Er1—O72.388 (5)Na1—O3W2.505 (6)
Er1—O12.390 (5)Na1—Na23.304 (4)
Er1—N22.456 (6)Na1—Na2iii4.020 (4)
Er1—N32.456 (5)Na1—H12.4526
Er1—N12.472 (6)Na2—O5W2.337 (7)
O1—C61.255 (8)Na2—O4W2.343 (5)
O2—C61.258 (8)Na2—O2Wiii2.421 (6)
O2—Na12.423 (5)Na2—O3W2.421 (6)
O2—Na22.523 (6)Na2—O4ii2.436 (6)
O3—C71.276 (8)Na2—C7ii3.091 (7)
O4—C71.244 (8)Na2—Na3A3.399 (6)
O4—Na3Ai2.384 (7)Na2—Na3B3.822 (16)
O4—Na2i2.436 (6)Na2—Na1iii4.020 (4)
O5—C131.295 (10)Na3A—Na3B0.965 (16)
O6—C131.224 (10)Na3A—O7W2.032 (9)
O6—Na3B2.778 (19)Na3A—O8W2.335 (8)
O7—C141.282 (10)Na3A—O4ii2.384 (7)
O8—C141.258 (10)Na3A—O6W2.415 (9)
O9—C201.272 (8)Na3A—O5W2.418 (10)
O10—C201.248 (8)Na3A—H112.5387
O11—C211.265 (9)Na3A—H132.6252
O12—C211.230 (9)Na3A—H142.5417
O12—Na1i2.440 (7)Na3A—H152.5681
N1—C51.326 (8)Na3B—O8W1.710 (16)
N1—C11.349 (9)Na3B—O6W2.243 (16)
N2—C121.325 (10)Na3B—O5W2.333 (18)
N2—C81.337 (10)Na3B—O7W2.637 (19)
N3—C151.331 (8)Na3B—H102.5080
N3—C191.338 (9)Na3B—H112.6698
C1—C21.387 (10)Na3B—H122.5256
C1—C61.507 (8)Na3B—H151.9868
C2—C31.393 (10)Na3B—H162.2740
C2—H2A0.9500O1W—H10.8500
C3—C41.370 (10)O1W—H20.8500
C3—H3A0.9500O2W—Na2iii2.421 (6)
C4—C51.383 (9)O2W—H30.8500
C4—H4A0.9500O2W—H40.8501
C5—C71.500 (9)O3W—H50.8500
C7—Na2i3.091 (7)O3W—H60.8500
C8—C91.398 (11)O4W—H70.8500
C8—C131.507 (12)O4W—H80.8500
C9—C101.412 (15)O5W—H90.8499
C9—H9A0.9500O5W—H100.8499
C10—C111.376 (14)O6W—H110.8500
C10—H10A0.9500O6W—H120.8501
C11—C121.378 (12)O7W—H130.8502
C11—H11A0.9500O7W—H140.8499
C12—C141.492 (13)O8W—H150.8500
C15—C161.389 (9)O8W—H160.8500
C15—C201.501 (9)O9W—H170.8500
C16—C171.380 (10)O9W—H180.8500
C16—H16A0.9500O10W—H190.8499
C17—C181.399 (10)O10W—H200.8500
C17—H17A0.9500O11W—H210.8500
C18—C191.391 (10)O11W—H220.8499
C18—H18A0.9500O12W—H230.8500
C19—C211.508 (9)O12W—H240.8500
O5—Er1—O974.94 (17)O4ii—Na2—Na3A44.54 (16)
O5—Er1—O387.48 (18)O2—Na2—Na3A135.46 (18)
O9—Er1—O3146.07 (18)C7ii—Na2—Na3A61.31 (17)
O5—Er1—O11149.34 (17)Na1—Na2—Na3A140.95 (15)
O9—Er1—O11128.48 (17)O5W—Na2—Na3B35.0 (3)
O3—Er1—O1179.90 (17)O4W—Na2—Na3B141.4 (3)
O5—Er1—O7129.62 (19)O2Wiii—Na2—Na3B104.9 (3)
O9—Er1—O796.12 (18)O3W—Na2—Na3B85.0 (3)
O3—Er1—O772.89 (18)O4ii—Na2—Na3B56.9 (3)
O11—Er1—O772.93 (19)O2—Na2—Na3B122.2 (3)
O5—Er1—O180.91 (18)C7ii—Na2—Na3B71.1 (3)
O9—Er1—O176.79 (17)Na1—Na2—Na3B131.9 (3)
O3—Er1—O1129.48 (16)Na3A—Na2—Na3B13.8 (3)
O11—Er1—O185.77 (17)O5W—Na2—Na1iii127.3 (2)
O7—Er1—O1146.33 (18)O4W—Na2—Na1iii63.10 (14)
O5—Er1—N265.7 (2)O2Wiii—Na2—Na1iii34.31 (14)
O9—Er1—N269.90 (19)O3W—Na2—Na1iii134.00 (17)
O3—Er1—N276.46 (19)O4ii—Na2—Na1iii102.12 (16)
O11—Er1—N2135.87 (19)O2—Na2—Na1iii83.03 (14)
O7—Er1—N264.7 (2)C7ii—Na2—Na1iii102.52 (15)
O1—Er1—N2137.51 (19)Na1—Na2—Na1iii88.90 (9)
O5—Er1—N3136.81 (18)Na3A—Na2—Na1iii128.62 (14)
O9—Er1—N363.61 (17)Na3B—Na2—Na1iii139.2 (3)
O3—Er1—N3134.31 (18)Na3B—Na3A—O7W118.8 (10)
O11—Er1—N365.54 (17)Na3B—Na3A—O8W39.9 (10)
O7—Er1—N369.10 (18)O7W—Na3A—O8W80.9 (3)
O1—Er1—N378.49 (17)Na3B—Na3A—O4ii145.0 (10)
N2—Er1—N3108.0 (2)O7W—Na3A—O4ii95.0 (3)
O5—Er1—N176.84 (18)O8W—Na3A—O4ii174.6 (4)
O9—Er1—N1135.23 (17)Na3B—Na3A—O6W68.1 (10)
O3—Er1—N164.55 (18)O7W—Na3A—O6W153.0 (4)
O11—Er1—N172.51 (18)O8W—Na3A—O6W96.1 (3)
O7—Er1—N1128.62 (19)O4ii—Na3A—O6W85.9 (3)
O1—Er1—N164.93 (17)Na3B—Na3A—O5W73.4 (11)
N2—Er1—N1126.4 (2)O7W—Na3A—O5W107.9 (4)
N3—Er1—N1125.49 (19)O8W—Na3A—O5W95.8 (3)
C6—O1—Er1124.8 (4)O4ii—Na3A—O5W88.9 (3)
C6—O2—Na1129.1 (4)O6W—Na3A—O5W99.1 (3)
C6—O2—Na2110.5 (4)Na3B—Na3A—Na2108.9 (11)
Na1—O2—Na283.79 (17)O7W—Na3A—Na2110.0 (3)
C7—O3—Er1125.0 (4)O8W—Na3A—Na2139.1 (3)
C7—O4—Na3Ai129.7 (5)O4ii—Na3A—Na245.77 (16)
C7—O4—Na2i110.1 (4)O6W—Na3A—Na289.8 (2)
Na3Ai—O4—Na2i89.7 (2)O5W—Na3A—Na243.42 (18)
C13—O5—Er1124.7 (5)Na3B—Na3A—H1187.1
C13—O6—Na3B123.6 (7)O7W—Na3A—H11145.5
C14—O7—Er1123.7 (5)O8W—Na3A—H11115.0
C20—O9—Er1127.1 (4)O4ii—Na3A—H1166.6
C21—O11—Er1122.4 (4)O6W—Na3A—H1119.6
C21—O12—Na1i120.0 (5)O5W—Na3A—H11101.0
C5—N1—C1120.2 (6)Na2—Na3A—H1178.7
C5—N1—Er1120.1 (4)Na3B—Na3A—H13103.8
C1—N1—Er1119.6 (4)O7W—Na3A—H1315.2
C12—N2—C8120.0 (7)O8W—Na3A—H1367.0
C12—N2—Er1119.9 (5)O4ii—Na3A—H13109.4
C8—N2—Er1118.8 (5)O6W—Na3A—H13153.7
C15—N3—C19118.8 (6)O5W—Na3A—H13102.4
C15—N3—Er1120.8 (4)Na2—Na3A—H13116.2
C19—N3—Er1118.8 (4)H11—Na3A—H13156.2
N1—C1—C2121.0 (6)Na3B—Na3A—H14132.4
N1—C1—C6113.8 (6)O7W—Na3A—H1417.2
C2—C1—C6125.2 (6)O8W—Na3A—H1496.9
C1—C2—C3118.5 (7)O4ii—Na3A—H1479.5
C1—C2—H2A120.7O6W—Na3A—H14155.6
C3—C2—H2A120.7O5W—Na3A—H14100.0
C4—C3—C2119.6 (7)Na2—Na3A—H1493.7
C4—C3—H3A120.2H11—Na3A—H14139.4
C2—C3—H3A120.2H13—Na3A—H1429.9
C3—C4—C5119.0 (6)Na3B—Na3A—H1543.8
C3—C4—H4A120.5O7W—Na3A—H1586.8
C5—C4—H4A120.5O8W—Na3A—H1519.2
N1—C5—C4121.7 (6)O4ii—Na3A—H15157.9
N1—C5—C7114.4 (6)O6W—Na3A—H1582.7
C4—C5—C7123.9 (6)O5W—Na3A—H15111.5
O1—C6—O2124.8 (6)Na2—Na3A—H15152.4
O1—C6—C1116.1 (6)H11—Na3A—H15100.0
O2—C6—C1119.1 (6)H13—Na3A—H1575.4
O4—C7—O3125.8 (6)H14—Na3A—H15104.0
O4—C7—C5119.1 (6)Na3A—Na3B—O8W118.9 (14)
O3—C7—C5115.0 (6)Na3A—Na3B—O6W88.3 (10)
O4—C7—Na2i47.7 (3)O8W—Na3B—O6W126.2 (9)
O3—C7—Na2i108.7 (4)Na3A—Na3B—O5W83.3 (11)
C5—C7—Na2i112.7 (4)O8W—Na3B—O5W120.7 (8)
N2—C8—C9122.8 (8)O6W—Na3B—O5W107.0 (7)
N2—C8—C13114.9 (7)Na3A—Na3B—O7W42.5 (8)
C9—C8—C13122.3 (8)O8W—Na3B—O7W78.5 (7)
C8—C9—C10115.8 (9)O6W—Na3B—O7W124.7 (7)
C8—C9—H9A122.1O5W—Na3B—O7W92.8 (6)
C10—C9—H9A122.1Na3A—Na3B—O6167.7 (14)
C11—C10—C9120.7 (8)O8W—Na3B—O669.0 (6)
C11—C10—H10A119.6O6W—Na3B—O694.0 (6)
C9—C10—H10A119.6O5W—Na3B—O684.5 (6)
C10—C11—C12118.6 (9)O7W—Na3B—O6139.9 (6)
C10—C11—H11A120.7Na3A—Na3B—Na257.3 (9)
C12—C11—H11A120.7O8W—Na3B—Na2151.4 (8)
N2—C12—C11122.0 (9)O6W—Na3B—Na282.3 (5)
N2—C12—C14114.1 (7)O5W—Na3B—Na235.1 (3)
C11—C12—C14123.8 (8)O7W—Na3B—Na286.7 (5)
O6—C13—O5125.7 (9)O6—Na3B—Na2111.0 (5)
O6—C13—C8119.6 (8)Na3A—Na3B—H10102.9
O5—C13—C8114.6 (7)O8W—Na3B—H10112.0
O8—C14—O7124.2 (9)O6W—Na3B—H10104.4
O8—C14—C12120.1 (8)O5W—Na3B—H1019.8
O7—C14—C12115.7 (7)O7W—Na3B—H10109.3
N3—C15—C16122.8 (6)O6—Na3B—H1064.8
N3—C15—C20113.4 (6)Na2—Na3B—H1050.4
C16—C15—C20123.7 (6)Na3A—Na3B—H1171.7
C17—C16—C15118.2 (6)O8W—Na3B—H11138.7
C17—C16—H16A120.9O6W—Na3B—H1117.3
C15—C16—H16A120.9O5W—Na3B—H1199.5
C16—C17—C18119.9 (6)O7W—Na3B—H11110.8
C16—C17—H17A120.0O6—Na3B—H11109.1
C18—C17—H17A120.0Na2—Na3B—H1169.6
C19—C18—C17117.4 (6)H10—Na3B—H11102.8
C19—C18—H18A121.3Na3A—Na3B—H1299.6
C17—C18—H18A121.3O8W—Na3B—H12130.0
N3—C19—C18122.9 (6)O6W—Na3B—H1219.4
N3—C19—C21114.1 (6)O5W—Na3B—H1292.6
C18—C19—C21122.9 (6)O7W—Na3B—H12140.5
O10—C20—O9126.0 (6)O6—Na3B—H1279.6
O10—C20—C15120.5 (6)Na2—Na3B—H1275.8
O9—C20—C15113.5 (6)H10—Na3B—H1286.5
O12—C21—O11123.6 (7)H11—Na3B—H1229.9
O12—C21—C19119.6 (7)Na3A—Na3B—H15116.6
O11—C21—C19116.6 (6)O8W—Na3B—H1525.2
O1W—Na1—O287.1 (2)O6W—Na3B—H15102.2
O1W—Na1—O4W155.9 (3)O5W—Na3B—H15145.1
O2—Na1—O4W85.40 (18)O7W—Na3B—H1585.9
O1W—Na1—O2W110.8 (3)O6—Na3B—H1574.8
O2—Na1—O2W106.7 (2)Na2—Na3B—H15172.6
O4W—Na1—O2W93.3 (2)H10—Na3B—H15132.5
O1W—Na1—O12ii102.7 (3)H11—Na3B—H15113.5
O2—Na1—O12ii165.8 (2)H12—Na3B—H15110.3
O4W—Na1—O12ii81.5 (2)Na3A—Na3B—H16136.0
O2W—Na1—O12ii79.7 (2)O8W—Na3B—H1618.6
O1W—Na1—O3W85.9 (3)O6W—Na3B—H16123.9
O2—Na1—O3W79.73 (19)O5W—Na3B—H16110.1
O4W—Na1—O3W70.23 (18)O7W—Na3B—H1693.9
O2W—Na1—O3W162.1 (2)O6—Na3B—H1650.8
O12ii—Na1—O3W90.6 (2)Na2—Na3B—H16145.0
O1W—Na1—Na2114.9 (2)H10—Na3B—H1697.3
O2—Na1—Na249.39 (14)H11—Na3B—H16140.3
O4W—Na1—Na245.10 (13)H12—Na3B—H16120.5
O2W—Na1—Na2125.13 (18)H15—Na3B—H1635.6
O12ii—Na1—Na2116.50 (19)Na1—O1W—H188.5
O3W—Na1—Na246.80 (15)Na1—O1W—H2127.4
O1W—Na1—Na2iii135.9 (2)H1—O1W—H2106.2
O2—Na1—Na2iii84.25 (14)Na2iii—O2W—Na1111.7 (2)
O4W—Na1—Na2iii65.87 (13)Na2iii—O2W—H375.7
O2W—Na1—Na2iii34.03 (14)Na1—O2W—H3122.8
O12ii—Na1—Na2iii95.4 (2)Na2iii—O2W—H468.9
O3W—Na1—Na2iii134.16 (17)Na1—O2W—H4134.7
Na2—Na1—Na2iii91.10 (9)H3—O2W—H4101.7
O1W—Na1—H120.3Na2—O3W—Na184.23 (18)
O2—Na1—H167.8Na2—O3W—H5110.8
O4W—Na1—H1148.7Na1—O3W—H5128.1
O2W—Na1—H1109.2Na2—O3W—H6124.3
O12ii—Na1—H1122.8Na1—O3W—H6106.9
O3W—Na1—H188.7H5—O3W—H6103.8
Na2—Na1—H1103.6Na2—O4W—Na187.44 (18)
Na2iii—Na1—H1123.9Na2—O4W—H7117.2
O5W—Na2—O4W168.7 (3)Na1—O4W—H7101.9
O5W—Na2—O2Wiii100.9 (3)Na2—O4W—H8124.0
O4W—Na2—O2Wiii90.4 (2)Na1—O4W—H8121.7
O5W—Na2—O3W95.5 (3)H7—O4W—H8103.1
O4W—Na2—O3W73.27 (19)Na3B—O5W—Na2109.9 (5)
O2Wiii—Na2—O3W162.4 (2)Na2—O5W—Na3A91.2 (3)
O5W—Na2—O4ii89.6 (2)Na3B—O5W—H9111.8
O4W—Na2—O4ii92.18 (19)Na2—O5W—H9107.4
O2Wiii—Na2—O4ii80.8 (2)Na3A—O5W—H9106.1
O3W—Na2—O4ii93.05 (19)Na3B—O5W—H1091.8
O5W—Na2—O291.6 (2)Na2—O5W—H10128.7
O4W—Na2—O285.19 (18)Na3A—O5W—H10114.9
O2Wiii—Na2—O2106.2 (2)H9—O5W—H10106.3
O3W—Na2—O279.42 (18)Na3B—O6W—H11111.2
O4ii—Na2—O2172.4 (2)Na3A—O6W—H1188.4
O5W—Na2—C7ii106.0 (2)Na3B—O6W—H1299.5
O4W—Na2—C7ii73.14 (19)Na3A—O6W—H12112.5
O2Wiii—Na2—C7ii92.4 (2)H11—O6W—H12104.8
O3W—Na2—C7ii76.84 (19)Na3A—O7W—H13126.2
O4ii—Na2—C7ii22.20 (17)Na3B—O7W—H13107.7
O2—Na2—C7ii151.5 (2)Na3A—O7W—H14117.7
O5W—Na2—Na1123.8 (2)Na3B—O7W—H14132.4
O4W—Na2—Na147.46 (14)H13—O7W—H14103.7
O2Wiii—Na2—Na1123.20 (17)Na3B—O8W—H1596.0
O3W—Na2—Na148.97 (14)Na3A—O8W—H1596.1
O4ii—Na2—Na1127.09 (16)Na3B—O8W—H16121.7
O2—Na2—Na146.82 (12)Na3A—O8W—H16141.0
C7ii—Na2—Na1104.94 (16)H15—O8W—H16103.1
O5W—Na2—Na3A45.3 (2)H17—O9W—H18106.2
O4W—Na2—Na3A134.29 (18)H19—O10W—H20105.6
O2Wiii—Na2—Na3A94.91 (19)H21—O11W—H22105.4
O3W—Na2—Na3A92.12 (18)H23—O12W—H24103.6
O5—Er1—O1—C672.7 (5)O3W—Na1—Na2—Na3A5.6 (3)
O9—Er1—O1—C6149.2 (6)Na2iii—Na1—Na2—Na3A165.3 (2)
O3—Er1—O1—C66.4 (6)O1W—Na1—Na2—Na3B36.3 (4)
O11—Er1—O1—C679.6 (5)O2—Na1—Na2—Na3B98.1 (4)
O7—Er1—O1—C6129.7 (5)O4W—Na1—Na2—Na3B127.1 (4)
N2—Er1—O1—C6110.4 (5)O2W—Na1—Na2—Na3B180.0 (4)
N3—Er1—O1—C6145.5 (5)O12ii—Na1—Na2—Na3B83.9 (4)
N1—Er1—O1—C66.9 (5)O3W—Na1—Na2—Na3B20.8 (4)
O5—Er1—O3—C786.3 (5)Na2iii—Na1—Na2—Na3B179.5 (4)
O9—Er1—O3—C7144.2 (5)O1W—Na1—Na2—Na1iii143.2 (3)
O11—Er1—O3—C765.6 (5)O2—Na1—Na2—Na1iii81.46 (17)
O7—Er1—O3—C7140.7 (6)O4W—Na1—Na2—Na1iii53.38 (16)
O1—Er1—O3—C710.2 (6)O2W—Na1—Na2—Na1iii0.45 (19)
N2—Er1—O3—C7151.9 (6)O12ii—Na1—Na2—Na1iii96.6 (3)
N3—Er1—O3—C7106.0 (6)O3W—Na1—Na2—Na1iii159.7 (2)
N1—Er1—O3—C79.7 (5)Na2iii—Na1—Na2—Na1iii0.0
O9—Er1—O5—C1366.2 (6)O5W—Na2—Na3A—Na3B36.7 (11)
O3—Er1—O5—C1384.4 (6)O4W—Na2—Na3A—Na3B127.5 (11)
O11—Er1—O5—C13149.7 (5)O2Wiii—Na2—Na3A—Na3B137.2 (11)
O7—Er1—O5—C1319.2 (7)O3W—Na2—Na3A—Na3B58.9 (11)
O1—Er1—O5—C13144.9 (6)O4ii—Na2—Na3A—Na3B151.1 (11)
N2—Er1—O5—C138.2 (6)O2—Na2—Na3A—Na3B18.1 (11)
N3—Er1—O5—C1382.7 (6)C7ii—Na2—Na3A—Na3B132.7 (11)
N1—Er1—O5—C13148.9 (6)Na1—Na2—Na3A—Na3B54.7 (11)
O5—Er1—O7—C1420.4 (6)Na1iii—Na2—Na3A—Na3B144.3 (10)
O9—Er1—O7—C1455.1 (5)O5W—Na2—Na3A—O7W95.1 (4)
O3—Er1—O7—C1492.0 (6)O4W—Na2—Na3A—O7W100.7 (4)
O11—Er1—O7—C14176.4 (6)O2Wiii—Na2—Na3A—O7W5.4 (3)
O1—Er1—O7—C14130.4 (5)O3W—Na2—Na3A—O7W169.2 (3)
N2—Er1—O7—C149.2 (5)O4ii—Na2—Na3A—O7W77.0 (3)
N3—Er1—O7—C14113.8 (6)O2—Na2—Na3A—O7W113.7 (4)
N1—Er1—O7—C14126.8 (5)C7ii—Na2—Na3A—O7W95.5 (3)
O5—Er1—O9—C20177.0 (6)Na1—Na2—Na3A—O7W173.5 (3)
O3—Er1—O9—C20121.8 (5)Na3B—Na2—Na3A—O7W131.8 (11)
O11—Er1—O9—C2019.5 (6)Na1iii—Na2—Na3A—O7W12.4 (4)
O7—Er1—O9—C2053.5 (6)O5W—Na2—Na3A—O8W4.3 (4)
O1—Er1—O9—C2093.0 (6)O4W—Na2—Na3A—O8W159.8 (4)
N2—Er1—O9—C20113.8 (6)O2Wiii—Na2—Na3A—O8W104.9 (4)
N3—Er1—O9—C209.5 (5)O3W—Na2—Na3A—O8W91.3 (4)
N1—Er1—O9—C20124.3 (5)O4ii—Na2—Na3A—O8W176.5 (5)
O5—Er1—O11—C21158.1 (5)O2—Na2—Na3A—O8W14.3 (6)
O9—Er1—O11—C2124.5 (6)C7ii—Na2—Na3A—O8W165.1 (5)
O3—Er1—O11—C21134.8 (6)Na1—Na2—Na3A—O8W87.1 (5)
O7—Er1—O11—C2159.7 (6)Na3B—Na2—Na3A—O8W32.4 (10)
O1—Er1—O11—C2193.9 (6)Na1iii—Na2—Na3A—O8W111.9 (4)
N2—Er1—O11—C2176.4 (6)O5W—Na2—Na3A—O4ii172.2 (4)
N3—Er1—O11—C2114.6 (5)O4W—Na2—Na3A—O4ii23.7 (3)
N1—Er1—O11—C21158.9 (6)O2Wiii—Na2—Na3A—O4ii71.6 (2)
O5—Er1—N1—C599.4 (5)O3W—Na2—Na3A—O4ii92.2 (2)
O9—Er1—N1—C5151.4 (5)O2—Na2—Na3A—O4ii169.2 (3)
O3—Er1—N1—C55.9 (5)C7ii—Na2—Na3A—O4ii18.4 (2)
O11—Er1—N1—C581.1 (5)Na1—Na2—Na3A—O4ii96.4 (3)
O7—Er1—N1—C531.3 (6)Na3B—Na2—Na3A—O4ii151.1 (11)
O1—Er1—N1—C5174.6 (6)Na1iii—Na2—Na3A—O4ii64.6 (2)
N2—Er1—N1—C553.6 (6)O5W—Na2—Na3A—O6W103.4 (4)
N3—Er1—N1—C5121.8 (5)O4W—Na2—Na3A—O6W60.7 (4)
O5—Er1—N1—C184.3 (5)O2Wiii—Na2—Na3A—O6W156.0 (3)
O9—Er1—N1—C132.3 (6)O3W—Na2—Na3A—O6W7.8 (3)
O3—Er1—N1—C1177.8 (5)O4ii—Na2—Na3A—O6W84.4 (3)
O11—Er1—N1—C195.2 (5)O2—Na2—Na3A—O6W84.8 (3)
O7—Er1—N1—C1145.0 (5)C7ii—Na2—Na3A—O6W65.9 (3)
O1—Er1—N1—C11.7 (5)Na1—Na2—Na3A—O6W12.1 (4)
N2—Er1—N1—C1130.1 (5)Na3B—Na2—Na3A—O6W66.8 (11)
N3—Er1—N1—C154.5 (5)Na1iii—Na2—Na3A—O6W149.0 (2)
O5—Er1—N2—C12177.0 (6)O4W—Na2—Na3A—O5W164.1 (4)
O9—Er1—N2—C1295.0 (5)O2Wiii—Na2—Na3A—O5W100.6 (3)
O3—Er1—N2—C1289.6 (5)O3W—Na2—Na3A—O5W95.6 (3)
O11—Er1—N2—C1230.0 (6)O4ii—Na2—Na3A—O5W172.2 (4)
O7—Er1—N2—C1212.3 (5)O2—Na2—Na3A—O5W18.6 (4)
O1—Er1—N2—C12135.6 (5)C7ii—Na2—Na3A—O5W169.4 (3)
N3—Er1—N2—C1243.1 (6)Na1—Na2—Na3A—O5W91.4 (3)
N1—Er1—N2—C12133.0 (5)Na3B—Na2—Na3A—O5W36.7 (11)
O5—Er1—N2—C810.4 (5)Na1iii—Na2—Na3A—O5W107.6 (3)
O9—Er1—N2—C871.6 (5)O7W—Na3A—Na3B—O8W19.9 (19)
O3—Er1—N2—C8103.8 (5)O4ii—Na3A—Na3B—O8W176.0 (7)
O11—Er1—N2—C8163.3 (5)O6W—Na3A—Na3B—O8W131.2 (15)
O7—Er1—N2—C8179.0 (6)O5W—Na3A—Na3B—O8W121.5 (14)
O1—Er1—N2—C831.1 (7)Na2—Na3A—Na3B—O8W146.9 (10)
N3—Er1—N2—C8123.6 (5)O7W—Na3A—Na3B—O6W151.1 (6)
N1—Er1—N2—C860.4 (6)O8W—Na3A—Na3B—O6W131.2 (15)
O5—Er1—N3—C1528.5 (6)O4ii—Na3A—Na3B—O6W44.8 (19)
O9—Er1—N3—C1510.8 (5)O5W—Na3A—Na3B—O6W107.3 (6)
O3—Er1—N3—C15133.3 (5)Na2—Na3A—Na3B—O6W81.9 (6)
O11—Er1—N3—C15177.8 (6)O7W—Na3A—Na3B—O5W101.6 (8)
O7—Er1—N3—C1597.7 (5)O8W—Na3A—Na3B—O5W121.5 (14)
O1—Er1—N3—C1591.6 (5)O4ii—Na3A—Na3B—O5W62.5 (18)
N2—Er1—N3—C1544.8 (6)O6W—Na3A—Na3B—O5W107.3 (6)
N1—Er1—N3—C15139.1 (5)Na2—Na3A—Na3B—O5W25.4 (6)
O5—Er1—N3—C19166.3 (4)O8W—Na3A—Na3B—O7W19.9 (19)
O9—Er1—N3—C19176.0 (6)O4ii—Na3A—Na3B—O7W164 (2)
O3—Er1—N3—C1931.9 (6)O6W—Na3A—Na3B—O7W151.1 (6)
O11—Er1—N3—C1912.6 (5)O5W—Na3A—Na3B—O7W101.6 (8)
O7—Er1—N3—C1967.5 (5)Na2—Na3A—Na3B—O7W127.0 (10)
O1—Er1—N3—C19103.2 (5)O7W—Na3A—Na3B—O6108 (6)
N2—Er1—N3—C19120.3 (5)O8W—Na3A—Na3B—O6128 (7)
N1—Er1—N3—C1955.8 (5)O4ii—Na3A—Na3B—O656 (7)
C5—N1—C1—C20.5 (10)O6W—Na3A—Na3B—O6101 (6)
Er1—N1—C1—C2176.8 (5)O5W—Na3A—Na3B—O66 (6)
C5—N1—C1—C6178.6 (6)Na2—Na3A—Na3B—O619 (6)
Er1—N1—C1—C62.3 (7)O7W—Na3A—Na3B—Na2127.0 (10)
N1—C1—C2—C30.9 (11)O8W—Na3A—Na3B—Na2146.9 (10)
C6—C1—C2—C3178.1 (7)O4ii—Na3A—Na3B—Na237.1 (14)
C1—C2—C3—C41.0 (12)O6W—Na3A—Na3B—Na281.9 (6)
C2—C3—C4—C50.8 (11)O5W—Na3A—Na3B—Na225.4 (6)
C1—N1—C5—C40.3 (10)C13—O6—Na3B—Na3A9 (6)
Er1—N1—C5—C4176.6 (5)C13—O6—Na3B—O8W141.0 (9)
C1—N1—C5—C7179.0 (6)C13—O6—Na3B—O6W91.6 (9)
Er1—N1—C5—C72.8 (8)C13—O6—Na3B—O5W15.1 (9)
C3—C4—C5—N10.5 (11)C13—O6—Na3B—O7W102.8 (12)
C3—C4—C5—C7178.8 (7)C13—O6—Na3B—Na28.3 (9)
Er1—O1—C6—O2170.5 (5)O5W—Na2—Na3B—Na3A132.2 (13)
Er1—O1—C6—C110.6 (8)O4W—Na2—Na3B—Na3A65.8 (12)
Na1—O2—C6—O11.2 (10)O2Wiii—Na2—Na3B—Na3A44.4 (11)
Na2—O2—C6—O197.7 (7)O3W—Na2—Na3B—Na3A120.8 (10)
Na1—O2—C6—C1177.6 (4)O4ii—Na2—Na3B—Na3A23.8 (9)
Na2—O2—C6—C183.5 (6)O2—Na2—Na3B—Na3A165.1 (9)
N1—C1—C6—O18.0 (9)C7ii—Na2—Na3B—Na3A43.0 (10)
C2—C1—C6—O1171.1 (7)Na1—Na2—Na3B—Na3A136.4 (9)
N1—C1—C6—O2173.1 (6)Na1iii—Na2—Na3B—Na3A44.4 (12)
C2—C1—C6—O27.8 (10)O5W—Na2—Na3B—O8W40.9 (16)
Na3Ai—O4—C7—O324.3 (11)O4W—Na2—Na3B—O8W157.1 (15)
Na2i—O4—C7—O383.0 (8)O2Wiii—Na2—Na3B—O8W46.9 (18)
Na3Ai—O4—C7—C5157.5 (5)O3W—Na2—Na3B—O8W147.9 (18)
Na2i—O4—C7—C595.2 (6)O4ii—Na2—Na3B—O8W115.2 (19)
Na3Ai—O4—C7—Na2i107.2 (6)O2—Na2—Na3B—O8W73.7 (19)
Er1—O3—C7—O4166.5 (5)C7ii—Na2—Na3B—O8W134.3 (19)
Er1—O3—C7—C511.8 (8)Na1—Na2—Na3B—O8W132.3 (17)
Er1—O3—C7—Na2i115.6 (4)Na3A—Na2—Na3B—O8W91 (2)
N1—C5—C7—O4173.1 (6)Na1iii—Na2—Na3B—O8W47 (2)
C4—C5—C7—O46.2 (11)O5W—Na2—Na3B—O6W134.8 (8)
N1—C5—C7—O35.3 (9)O4W—Na2—Na3B—O6W27.2 (8)
C4—C5—C7—O3175.4 (7)O2Wiii—Na2—Na3B—O6W137.4 (4)
N1—C5—C7—Na2i120.1 (5)O3W—Na2—Na3B—O6W27.8 (5)
C4—C5—C7—Na2i59.3 (8)O4ii—Na2—Na3B—O6W69.1 (4)
C12—N2—C8—C91.3 (11)O2—Na2—Na3B—O6W101.9 (5)
Er1—N2—C8—C9167.9 (6)C7ii—Na2—Na3B—O6W50.0 (4)
C12—N2—C8—C13178.5 (6)Na1—Na2—Na3B—O6W43.4 (6)
Er1—N2—C8—C1311.9 (8)Na3A—Na2—Na3B—O6W93.0 (11)
N2—C8—C9—C100.5 (12)Na1iii—Na2—Na3B—O6W137.3 (4)
C13—C8—C9—C10179.3 (8)O4W—Na2—Na3B—O5W162.0 (5)
C8—C9—C10—C110.1 (13)O2Wiii—Na2—Na3B—O5W87.8 (5)
C9—C10—C11—C120.1 (13)O3W—Na2—Na3B—O5W107.0 (5)
C8—N2—C12—C111.5 (11)O4ii—Na2—Na3B—O5W156.1 (6)
Er1—N2—C12—C11168.0 (6)O2—Na2—Na3B—O5W32.8 (6)
C8—N2—C12—C14179.3 (6)C7ii—Na2—Na3B—O5W175.2 (6)
Er1—N2—C12—C1414.2 (8)Na1—Na2—Na3B—O5W91.4 (5)
C10—C11—C12—N20.9 (12)Na3A—Na2—Na3B—O5W132.2 (13)
C10—C11—C12—C14178.4 (8)Na1iii—Na2—Na3B—O5W87.9 (6)
Na3B—O6—C13—O512.6 (13)O5W—Na2—Na3B—O7W99.5 (6)
Na3B—O6—C13—C8168.9 (6)O4W—Na2—Na3B—O7W98.5 (5)
Er1—O5—C13—O6176.2 (7)O2Wiii—Na2—Na3B—O7W11.7 (4)
Er1—O5—C13—C85.2 (9)O3W—Na2—Na3B—O7W153.5 (4)
N2—C8—C13—O6173.9 (8)O4ii—Na2—Na3B—O7W56.5 (4)
C9—C8—C13—O66.3 (12)O2—Na2—Na3B—O7W132.4 (3)
N2—C8—C13—O54.8 (10)C7ii—Na2—Na3B—O7W75.7 (4)
C9—C8—C13—O5175.0 (7)Na1—Na2—Na3B—O7W169.1 (2)
Er1—O7—C14—O8173.3 (6)Na3A—Na2—Na3B—O7W32.7 (8)
Er1—O7—C14—C125.7 (8)Na1iii—Na2—Na3B—O7W11.7 (6)
N2—C12—C14—O8175.1 (7)O5W—Na2—Na3B—O643.5 (5)
C11—C12—C14—O82.7 (12)O4W—Na2—Na3B—O6118.5 (5)
N2—C12—C14—O75.9 (9)O2Wiii—Na2—Na3B—O6131.3 (4)
C11—C12—C14—O7176.4 (7)O3W—Na2—Na3B—O663.5 (5)
C19—N3—C15—C160.4 (10)O4ii—Na2—Na3B—O6160.5 (6)
Er1—N3—C15—C16165.6 (5)O2—Na2—Na3B—O610.6 (6)
C19—N3—C15—C20176.8 (6)C7ii—Na2—Na3B—O6141.3 (5)
Er1—N3—C15—C2011.6 (8)Na1—Na2—Na3B—O647.9 (6)
N3—C15—C16—C171.0 (11)Na3A—Na2—Na3B—O6175.7 (14)
C20—C15—C16—C17175.9 (7)Na1iii—Na2—Na3B—O6131.3 (4)
C15—C16—C17—C180.9 (11)O1W—Na1—O2W—Na2iii144.1 (3)
C16—C17—C18—C190.2 (11)O2—Na1—O2W—Na2iii50.9 (3)
C15—N3—C19—C180.3 (10)O4W—Na1—O2W—Na2iii35.3 (3)
Er1—N3—C19—C18165.2 (5)O12ii—Na1—O2W—Na2iii116.1 (3)
C15—N3—C19—C21176.1 (6)O3W—Na1—O2W—Na2iii57.9 (8)
Er1—N3—C19—C2110.6 (8)Na2—Na1—O2W—Na2iii0.8 (3)
C17—C18—C19—N30.4 (11)O5W—Na2—O3W—Na1131.1 (2)
C17—C18—C19—C21175.8 (7)O4W—Na2—O3W—Na147.61 (17)
Er1—O9—C20—O10170.8 (5)O2Wiii—Na2—O3W—Na170.0 (8)
Er1—O9—C20—C157.1 (8)O4ii—Na2—O3W—Na1138.97 (19)
N3—C15—C20—O10178.6 (6)O2—Na2—O3W—Na140.51 (17)
C16—C15—C20—O104.2 (11)C7ii—Na2—O3W—Na1123.7 (2)
N3—C15—C20—O93.5 (9)Na3A—Na2—O3W—Na1176.46 (17)
C16—C15—C20—O9173.7 (7)Na3B—Na2—O3W—Na1164.6 (3)
Na1i—O12—C21—O1146.1 (12)Na1iii—Na2—O3W—Na128.9 (3)
Na1i—O12—C21—C19139.6 (6)O1W—Na1—O3W—Na2130.3 (2)
Er1—O11—C21—O12170.7 (7)O2—Na1—O3W—Na242.50 (17)
Er1—O11—C21—C1914.8 (9)O4W—Na1—O3W—Na246.26 (16)
N3—C19—C21—O12176.9 (8)O2W—Na1—O3W—Na270.3 (7)
C18—C19—C21—O127.3 (12)O12ii—Na1—O3W—Na2127.0 (3)
N3—C19—C21—O112.1 (10)Na2iii—Na1—O3W—Na229.0 (3)
C18—C19—C21—O11177.9 (7)O5W—Na2—O4W—Na142.7 (13)
C6—O2—Na1—O1W15.4 (6)O2Wiii—Na2—O4W—Na1137.51 (19)
Na2—O2—Na1—O1W126.9 (3)O3W—Na2—O4W—Na149.12 (17)
C6—O2—Na1—O4W141.7 (6)O4ii—Na2—O4W—Na1141.65 (18)
Na2—O2—Na1—O4W30.26 (17)O2—Na2—O4W—Na131.26 (17)
C6—O2—Na1—O2W126.3 (6)C7ii—Na2—O4W—Na1130.1 (2)
Na2—O2—Na1—O2W122.3 (2)Na3A—Na2—O4W—Na1125.3 (2)
C6—O2—Na1—O12ii118.7 (11)Na3B—Na2—O4W—Na1107.6 (5)
Na2—O2—Na1—O12ii7.3 (12)Na1iii—Na2—O4W—Na1115.86 (15)
C6—O2—Na1—O3W71.0 (6)O1W—Na1—O4W—Na239.5 (6)
Na2—O2—Na1—O3W40.45 (18)O2—Na1—O4W—Na232.69 (18)
C6—O2—Na1—Na2111.4 (6)O2W—Na1—O4W—Na2139.2 (2)
C6—O2—Na1—Na2iii152.1 (6)O12ii—Na1—O4W—Na2141.7 (2)
Na2—O2—Na1—Na2iii96.42 (13)O3W—Na1—O4W—Na248.04 (18)
C6—O2—Na2—O5W7.9 (5)Na2iii—Na1—O4W—Na2118.44 (15)
Na1—O2—Na2—O5W137.5 (2)Na3A—Na3B—O5W—Na238.8 (11)
C6—O2—Na2—O4W161.2 (4)O8W—Na3B—O5W—Na2158.6 (9)
Na1—O2—Na2—O4W31.62 (18)O6W—Na3B—O5W—Na247.3 (8)
C6—O2—Na2—O2Wiii109.8 (4)O7W—Na3B—O5W—Na280.3 (5)
Na1—O2—Na2—O2Wiii120.6 (2)O6—Na3B—O5W—Na2139.8 (4)
C6—O2—Na2—O3W87.4 (4)O8W—Na3B—O5W—Na3A119.8 (16)
Na1—O2—Na2—O3W42.22 (18)O6W—Na3B—O5W—Na3A86.2 (10)
C6—O2—Na2—C7ii121.2 (5)O7W—Na3B—O5W—Na3A41.5 (8)
Na1—O2—Na2—C7ii8.4 (5)O6—Na3B—O5W—Na3A178.7 (12)
C6—O2—Na2—Na1129.6 (5)Na2—Na3B—O5W—Na3A38.8 (11)
C6—O2—Na2—Na3A5.2 (5)O4W—Na2—O5W—Na3B79.3 (15)
Na1—O2—Na2—Na3A124.4 (2)O2Wiii—Na2—O5W—Na3B100.5 (5)
C6—O2—Na2—Na3B10.2 (5)O3W—Na2—O5W—Na3B73.1 (5)
Na1—O2—Na2—Na3B119.4 (3)O4ii—Na2—O5W—Na3B19.9 (5)
C6—O2—Na2—Na1iii135.4 (4)O2—Na2—O5W—Na3B152.7 (5)
Na1—O2—Na2—Na1iii95.06 (13)C7ii—Na2—O5W—Na3B4.7 (6)
O1W—Na1—Na2—O5W7.4 (4)Na1—Na2—O5W—Na3B116.3 (5)
O2—Na1—Na2—O5W54.4 (3)Na3A—Na2—O5W—Na3B14.4 (5)
O4W—Na1—Na2—O5W170.8 (3)Na1iii—Na2—O5W—Na3B124.9 (5)
O2W—Na1—Na2—O5W136.3 (3)O4W—Na2—O5W—Na3A93.7 (13)
O12ii—Na1—Na2—O5W127.6 (3)O2Wiii—Na2—O5W—Na3A86.1 (3)
O3W—Na1—Na2—O5W64.5 (3)O3W—Na2—O5W—Na3A87.5 (3)
Na2iii—Na1—Na2—O5W135.8 (3)O4ii—Na2—O5W—Na3A5.5 (3)
O1W—Na1—Na2—O4W163.4 (3)O2—Na2—O5W—Na3A167.1 (3)
O2—Na1—Na2—O4W134.8 (2)C7ii—Na2—O5W—Na3A9.7 (3)
O2W—Na1—Na2—O4W52.9 (3)Na1—Na2—O5W—Na3A130.7 (2)
O12ii—Na1—Na2—O4W43.2 (3)Na3B—Na2—O5W—Na3A14.4 (5)
O3W—Na1—Na2—O4W106.3 (2)Na1iii—Na2—O5W—Na3A110.5 (3)
Na2iii—Na1—Na2—O4W53.38 (16)O7W—Na3A—O5W—Na3B115.6 (10)
O1W—Na1—Na2—O2Wiii142.8 (3)O8W—Na3A—O5W—Na3B33.3 (10)
O2—Na1—Na2—O2Wiii81.0 (3)O4ii—Na3A—O5W—Na3B149.4 (10)
O4W—Na1—Na2—O2Wiii53.8 (2)O6W—Na3A—O5W—Na3B63.8 (10)
O2W—Na1—Na2—O2Wiii0.9 (4)Na2—Na3A—O5W—Na3B143.8 (10)
O12ii—Na1—Na2—O2Wiii97.0 (3)Na3B—Na3A—O5W—Na2143.8 (10)
O3W—Na1—Na2—O2Wiii160.1 (3)O7W—Na3A—O5W—Na2100.6 (3)
Na2iii—Na1—Na2—O2Wiii0.44 (19)O8W—Na3A—O5W—Na2177.2 (3)
O1W—Na1—Na2—O3W57.1 (3)O4ii—Na3A—O5W—Na25.6 (3)
O2—Na1—Na2—O3W118.9 (3)O6W—Na3A—O5W—Na280.0 (3)
O4W—Na1—Na2—O3W106.3 (2)O8W—Na3B—O6W—Na3A125.3 (19)
O2W—Na1—Na2—O3W159.2 (3)O5W—Na3B—O6W—Na3A82.5 (11)
O12ii—Na1—Na2—O3W63.1 (3)O7W—Na3B—O6W—Na3A23.4 (6)
Na2iii—Na1—Na2—O3W159.7 (2)O6—Na3B—O6W—Na3A167.9 (14)
O1W—Na1—Na2—O4ii112.4 (3)Na2—Na3B—O6W—Na3A57.2 (10)
O2—Na1—Na2—O4ii174.1 (3)O7W—Na3A—O6W—Na3B110.9 (14)
O4W—Na1—Na2—O4ii51.0 (2)O8W—Na3A—O6W—Na3B29.0 (11)
O2W—Na1—Na2—O4ii103.9 (3)O4ii—Na3A—O6W—Na3B156.1 (12)
O12ii—Na1—Na2—O4ii7.8 (4)O5W—Na3A—O6W—Na3B67.9 (11)
O3W—Na1—Na2—O4ii55.3 (3)Na2—Na3A—O6W—Na3B110.5 (12)
Na2iii—Na1—Na2—O4ii104.4 (2)O8W—Na3A—O7W—Na3B12.8 (13)
O1W—Na1—Na2—O261.8 (3)O4ii—Na3A—O7W—Na3B170.9 (14)
O4W—Na1—Na2—O2134.8 (2)O6W—Na3A—O7W—Na3B98.3 (15)
O2W—Na1—Na2—O281.9 (3)O5W—Na3A—O7W—Na3B80.4 (13)
O12ii—Na1—Na2—O2178.0 (3)Na2—Na3A—O7W—Na3B126.4 (13)
O3W—Na1—Na2—O2118.9 (3)O8W—Na3B—O7W—Na3A162.3 (17)
Na2iii—Na1—Na2—O281.46 (17)O6W—Na3B—O7W—Na3A36.0 (9)
O1W—Na1—Na2—C7ii114.1 (3)O5W—Na3B—O7W—Na3A76.9 (12)
O2—Na1—Na2—C7ii175.9 (2)O6—Na3B—O7W—Na3A162 (2)
O4W—Na1—Na2—C7ii49.3 (2)Na2—Na3B—O7W—Na3A42.3 (11)
O2W—Na1—Na2—C7ii102.2 (3)O6W—Na3B—O8W—Na3A111 (2)
O12ii—Na1—Na2—C7ii6.1 (3)O5W—Na3B—O8W—Na3A100.0 (18)
O3W—Na1—Na2—C7ii57.0 (2)O7W—Na3B—O8W—Na3A13.6 (13)
Na2iii—Na1—Na2—C7ii102.67 (16)O6—Na3B—O8W—Na3A169.6 (16)
O1W—Na1—Na2—Na3A51.5 (3)Na2—Na3B—O8W—Na3A74 (2)
O2—Na1—Na2—Na3A113.2 (3)O7W—Na3A—O8W—Na3B162.4 (17)
O4W—Na1—Na2—Na3A111.9 (3)O6W—Na3A—O8W—Na3B44.6 (16)
O2W—Na1—Na2—Na3A164.8 (3)O5W—Na3A—O8W—Na3B55.2 (16)
O12ii—Na1—Na2—Na3A68.7 (3)Na2—Na3A—O8W—Na3B52.2 (16)
Symmetry codes: (i) x1, y, z; (ii) x+1, y, z; (iii) x+2, y+1, z+1.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1W—H1···O10.852.132.826 (9)139
O1W—H2···O8Wiv0.852.112.700 (9)126
O2W—H3···O10Wv0.852.232.745 (9)119
O2W—H4···O4vi0.852.363.149 (6)154
O3W—H5···O9Wii0.851.912.738 (8)166
O3W—H6···O7ii0.852.293.088 (7)157
O3W—H6···O11ii0.852.533.155 (6)131
O4W—H7···O11ii0.851.982.779 (6)155
O4W—H8···O2iii0.851.902.752 (7)176
O5W—H9···O10vii0.851.952.781 (9)165
O5W—H10···O50.851.972.818 (9)178
O6W—H11···O3ii0.851.952.802 (8)179
O6W—H12···O9Wii0.852.062.909 (14)179
O7W—H13···O1Wvii0.852.343.102 (11)149
O7W—H14···O8viii0.852.072.916 (8)171
O8W—H15···O12W0.852.032.828 (16)156
O8W—H16···O60.852.212.689 (10)115
O9W—H17···O80.852.122.933 (10)160
O9W—H18···O9i0.852.002.844 (10)170
O10W—H19···O100.852.012.800 (12)154
O11W—H22···O6Wix0.851.942.785 (10)179
O12W—H23···O10Wix0.852.483.007 (11)121
O12W—H24···O11Wix0.852.332.791 (11)115
Symmetry codes: (i) x1, y, z; (ii) x+1, y, z; (iii) x+2, y+1, z+1; (iv) x, y+1/2, z1/2; (v) x+2, y+1/2, z+1/2; (vi) x+1, y+1, z+1; (vii) x, y+1/2, z+1/2; (viii) x+1, y+1/2, z+1/2; (ix) x+2, y, z+1.

Experimental details

(I)(II)
Crystal data
Chemical formulaC21H25N3Na3NdO20·6(H2O)C21H25ErN3Na3O20·3.5(H2O)
Mr960.75938.73
Crystal system, space groupTriclinic, P1Monoclinic, P21/c
Temperature (K)100100
a, b, c (Å)10.2800 (5), 10.9960 (5), 17.1772 (8)9.6488 (8), 18.9547 (15), 17.8915 (14)
α, β, γ (°)73.761 (1), 77.5970 (9), 72.899 (1)90, 91.735 (1), 90
V3)1763.12 (14)3270.7 (5)
Z24
Radiation typeMo KαMo Kα
µ (mm1)1.612.71
Crystal size (mm)0.41 × 0.35 × 0.210.26 × 0.26 × 0.22
Data collection
DiffractometerBruker SMART APEX II CCD area detector
diffractometer
Bruker Apex II CCD area detector
diffractometer
Absorption correctionMulti-scan
APEX2 (Bruker, 2005)
Multi-scan
APEX2 (Bruker, 2005)
Tmin, Tmax0.520, 0.7100.500, 0.561
No. of measured, independent and
observed [I > 2σ(I)] reflections
27023, 12686, 11641 35493, 8629, 6822
Rint0.0280.051
(sin θ/λ)max1)0.7560.682
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.028, 0.068, 1.01 0.062, 0.185, 1.02
No. of reflections126868629
No. of parameters490443
H-atom treatmentH-atom parameters constrainedH-atom parameters constrained
w = 1/[σ2(Fo2) + (0.030P)2 + 1.2P]
where P = (Fo2 + 2Fc2)/3
w = 1/[σ2(Fo2) + (0.120P)2 + 11.P]
where P = (Fo2 + 2Fc2)/3
Δρmax, Δρmin (e Å3)1.52, 1.133.32, 3.91

Computer programs: APEX2 (Bruker, 2005), SHELXTL ver. 5.1 (Sheldrick, 1998).

 

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