Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S0108768108038846/gp5026sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S0108768108038846/gp5026Isup2.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S0108768108038846/gp5026IIsup3.hkl | |
Portable Document Format (PDF) file https://doi.org/10.1107/S0108768108038846/gp5026sup4.pdf |
CCDC references: 722679; 722680
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.
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).
C21H25N3Na3NdO20·6(H2O) | Z = 2 |
Mr = 960.75 | F(000) = 970 |
Triclinic, P1 | Dx = 1.810 Mg m−3 |
Hall symbol: -P 1 | Mo Kα radiation, λ = 0.71073 Å |
a = 10.2800 (5) Å | Cell parameters from 590 reflections |
b = 10.9960 (5) Å | θ = 3.1–28.4° |
c = 17.1772 (8) Å | µ = 1.61 mm−1 |
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 |
Bruker SMART APEX II CCD area detector diffractometer | 12686 independent reflections |
Radiation source: fine-focus sealed tube | 11641 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.028 |
ω scans | θmax = 32.5°, θmin = 2.0° |
Absorption correction: multi-scan APEX2 (Bruker, 2005) | h = −15→15 |
Tmin = 0.520, Tmax = 0.710 | k = −16→16 |
27023 measured reflections | l = −25→25 |
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.028 | Hydrogen site location: mixed |
wR(F2) = 0.068 | H-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 parameters | Δρmax = 1.52 e Å−3 |
0 restraints | Δρmin = −1.13 e Å−3 |
C21H25N3Na3NdO20·6(H2O) | γ = 72.899 (1)° |
Mr = 960.75 | V = 1763.12 (14) Å3 |
Triclinic, P1 | Z = 2 |
a = 10.2800 (5) Å | Mo Kα radiation |
b = 10.9960 (5) Å | µ = 1.61 mm−1 |
c = 17.1772 (8) Å | T = 100 K |
α = 73.761 (1)° | 0.41 × 0.35 × 0.21 mm |
β = 77.5970 (9)° |
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 = 0.710 | Rint = 0.028 |
27023 measured reflections |
R[F2 > 2σ(F2)] = 0.028 | 0 restraints |
wR(F2) = 0.068 | H-atom parameters constrained |
S = 1.01 | Δρmax = 1.52 e Å−3 |
12686 reflections | Δρmin = −1.13 e Å−3 |
490 parameters |
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. |
x | y | z | Uiso*/Ueq | ||
Nd1 | 0.986316 (9) | −0.251904 (8) | 0.750864 (5) | 0.00635 (3) | |
Na1 | 1.0000 | −0.5000 | 0.5000 | 0.0139 (2) | |
Na2 | 1.0000 | 0.0000 | 1.0000 | 0.01192 (19) | |
Na3 | 0.99946 (7) | −0.25290 (7) | 0.24582 (4) | 0.01178 (14) | |
Na4 | 1.35733 (8) | −0.29955 (8) | 0.25909 (5) | 0.01540 (15) | |
O1 | 0.97079 (13) | −0.28801 (13) | 0.61849 (8) | 0.0111 (2) | |
O2 | 1.06148 (15) | −0.29523 (14) | 0.48886 (8) | 0.0152 (3) | |
O3 | 1.10447 (13) | −0.09532 (13) | 0.76969 (8) | 0.0108 (2) | |
O4 | 1.19557 (13) | 0.07781 (13) | 0.72036 (8) | 0.0122 (2) | |
O5 | 1.20747 (13) | −0.41795 (13) | 0.71629 (8) | 0.0117 (2) | |
O6 | 1.39331 (13) | −0.57975 (13) | 0.75088 (9) | 0.0133 (2) | |
O7 | 0.89337 (13) | −0.21338 (13) | 0.88815 (8) | 0.0120 (2) | |
O8 | 0.93475 (14) | −0.19439 (13) | 1.00615 (8) | 0.0132 (2) | |
O9 | 0.92447 (13) | −0.46282 (12) | 0.78708 (8) | 0.0113 (2) | |
O10 | 0.78714 (14) | −0.58720 (13) | 0.78570 (9) | 0.0144 (3) | |
O11 | 0.81765 (13) | −0.03443 (12) | 0.72676 (8) | 0.0110 (2) | |
O12 | 0.60270 (14) | 0.09197 (13) | 0.74415 (9) | 0.0142 (3) | |
N1 | 1.10905 (15) | −0.12309 (14) | 0.62160 (9) | 0.0095 (3) | |
N2 | 1.13421 (15) | −0.38076 (14) | 0.86572 (9) | 0.0090 (3) | |
N3 | 0.73015 (15) | −0.24708 (14) | 0.76092 (9) | 0.0087 (3) | |
C1 | 1.11988 (18) | −0.15112 (17) | 0.54891 (11) | 0.0104 (3) | |
C2 | 1.1968 (2) | −0.09343 (19) | 0.47907 (12) | 0.0150 (3) | |
H2A | 1.2061 | −0.1170 | 0.4286 | 0.018* | |
C3 | 1.2598 (2) | −0.0009 (2) | 0.48408 (12) | 0.0185 (4) | |
H3A | 1.3117 | 0.0407 | 0.4368 | 0.022* | |
C4 | 1.2463 (2) | 0.03034 (19) | 0.55884 (12) | 0.0151 (3) | |
H4A | 1.2872 | 0.0945 | 0.5636 | 0.018* | |
C5 | 1.17129 (18) | −0.03479 (17) | 0.62652 (11) | 0.0098 (3) | |
C6 | 1.04562 (18) | −0.25230 (17) | 0.55066 (11) | 0.0101 (3) | |
C7 | 1.15647 (17) | −0.01351 (17) | 0.71145 (11) | 0.0094 (3) | |
C8 | 1.25120 (18) | −0.47189 (17) | 0.85290 (11) | 0.0104 (3) | |
C9 | 1.33332 (19) | −0.53836 (19) | 0.91389 (12) | 0.0158 (4) | |
H9A | 1.4137 | −0.6051 | 0.9042 | 0.019* | |
C10 | 1.2955 (2) | −0.5052 (2) | 0.98920 (13) | 0.0202 (4) | |
H10A | 1.3504 | −0.5482 | 1.0317 | 0.024* | |
C11 | 1.1762 (2) | −0.4081 (2) | 1.00189 (12) | 0.0161 (4) | |
H11A | 1.1496 | −0.3823 | 1.0525 | 0.019* | |
C12 | 1.09698 (18) | −0.34982 (17) | 0.93880 (11) | 0.0107 (3) | |
C13 | 1.28828 (17) | −0.49384 (17) | 0.76695 (11) | 0.0105 (3) | |
C14 | 0.96482 (18) | −0.24491 (17) | 0.94619 (11) | 0.0107 (3) | |
C15 | 0.69355 (17) | −0.35801 (17) | 0.76969 (11) | 0.0102 (3) | |
C16 | 0.56032 (19) | −0.35959 (19) | 0.76719 (13) | 0.0166 (4) | |
H16A | 0.5375 | −0.4395 | 0.7726 | 0.020* | |
C17 | 0.4608 (2) | −0.2416 (2) | 0.75659 (15) | 0.0217 (4) | |
H17A | 0.3685 | −0.2397 | 0.7546 | 0.026* | |
C18 | 0.49769 (19) | −0.12603 (19) | 0.74889 (13) | 0.0155 (4) | |
H18A | 0.4313 | −0.0442 | 0.7423 | 0.019* | |
C19 | 0.63410 (17) | −0.13392 (17) | 0.75113 (11) | 0.0097 (3) | |
C20 | 0.80911 (18) | −0.48062 (17) | 0.78177 (11) | 0.0100 (3) | |
C21 | 0.68618 (18) | −0.01425 (17) | 0.74032 (11) | 0.0097 (3) | |
O1W | 1.21398 (15) | −0.60777 (15) | 0.43061 (10) | 0.0207 (3) | |
H1 | 1.2796 | −0.6664 | 0.4519 | 0.031* | |
H2 | 1.1684 | −0.6459 | 0.4136 | 0.031* | |
O2W | 0.93110 (15) | −0.41916 (14) | 0.36602 (9) | 0.0159 (3) | |
H3 | 0.8457 | −0.3843 | 0.3652 | 0.024* | |
H4 | 0.9498 | −0.4898 | 0.3502 | 0.024* | |
O3W | 0.55580 (17) | 0.76378 (17) | 1.50385 (11) | 0.0268 (3) | |
H5 | 0.5824 | 0.7508 | 1.4558 | 0.040* | |
H6 | 0.4897 | 0.7278 | 1.5251 | 0.040* | |
O4W | 0.45042 (16) | 0.75362 (15) | 0.96746 (10) | 0.0222 (3) | |
H7 | 0.5051 | 0.8026 | 0.9579 | 0.033* | |
H8 | 0.3764 | 0.8005 | 0.9494 | 0.033* | |
O5W | 1.36664 (15) | −0.42031 (14) | 0.39947 (9) | 0.0195 (3) | |
H9 | 1.3148 | −0.4705 | 0.4044 | 0.029* | |
H10 | 1.4472 | −0.4684 | 0.4049 | 0.029* | |
O6W | 0.66353 (16) | 0.71944 (15) | 1.34876 (10) | 0.0221 (3) | |
H11 | 0.6350 | 0.6872 | 1.3180 | 0.033* | |
H12 | 0.6831 | 0.7900 | 1.3198 | 0.033* | |
O7W | 1.37034 (14) | 0.08384 (15) | 1.04819 (9) | 0.0189 (3) | |
H13 | 1.3711 | 0.0891 | 0.9978 | 0.028* | |
H14 | 1.2894 | 0.1208 | 1.0672 | 0.028* | |
O8W | 1.35859 (14) | −0.18746 (15) | 0.11845 (9) | 0.0185 (3) | |
H15 | 1.3823 | −0.2131 | 0.0740 | 0.028* | |
H16 | 1.3743 | −0.1125 | 0.1086 | 0.028* | |
O9W | 1.63840 (15) | −0.11773 (15) | 1.12833 (9) | 0.0188 (3) | |
H17 | 1.5663 | −0.1075 | 1.1634 | 0.028* | |
H18 | 1.6934 | −0.1891 | 1.1480 | 0.028* | |
O10W | 0.78960 (14) | 0.07252 (14) | 1.09068 (8) | 0.0146 (3) | |
H19 | 0.7468 | 0.0125 | 1.1059 | 0.022* | |
H20 | 0.8151 | 0.0791 | 1.1329 | 0.022* | |
O11W | 0.62116 (15) | 0.40505 (15) | 1.43528 (9) | 0.0203 (3) | |
H21 | 0.6845 | 0.4086 | 1.3944 | 0.031* | |
H22 | 0.6518 | 0.4126 | 1.4754 | 0.031* | |
O12W | 1.12672 (14) | −0.20465 (13) | 0.32024 (8) | 0.0125 (2) | |
H23 | 1.1123 | −0.2283 | 0.3722 | 0.019* | |
H24 | 1.1413 | −0.1289 | 0.3080 | 0.019* | |
O13W | 1.07838 (14) | −0.09137 (13) | 0.13189 (8) | 0.0138 (2) | |
H25 | 1.1656 | −0.1175 | 0.1257 | 0.021* | |
H26 | 1.0563 | −0.0251 | 0.1526 | 0.021* | |
O14W | 0.87930 (13) | −0.31110 (13) | 0.16624 (8) | 0.0129 (2) | |
H27 | 0.9050 | −0.2788 | 0.1162 | 0.019* | |
H28 | 0.9326 | −0.3867 | 0.1792 | 0.019* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Nd1 | 0.00662 (4) | 0.00594 (4) | 0.00644 (4) | −0.00133 (3) | −0.00090 (3) | −0.00164 (3) |
Na1 | 0.0168 (5) | 0.0135 (5) | 0.0125 (5) | −0.0059 (4) | −0.0016 (4) | −0.0030 (4) |
Na2 | 0.0139 (5) | 0.0119 (5) | 0.0101 (5) | −0.0026 (4) | −0.0023 (4) | −0.0031 (4) |
Na3 | 0.0121 (3) | 0.0117 (3) | 0.0129 (4) | −0.0029 (3) | −0.0031 (3) | −0.0041 (3) |
Na4 | 0.0156 (4) | 0.0127 (4) | 0.0167 (4) | −0.0029 (3) | −0.0018 (3) | −0.0027 (3) |
O1 | 0.0131 (6) | 0.0131 (6) | 0.0085 (6) | −0.0060 (5) | −0.0007 (4) | −0.0028 (5) |
O2 | 0.0219 (7) | 0.0175 (7) | 0.0096 (6) | −0.0105 (5) | 0.0009 (5) | −0.0049 (5) |
O3 | 0.0135 (6) | 0.0104 (6) | 0.0090 (6) | −0.0044 (5) | −0.0017 (4) | −0.0018 (5) |
O4 | 0.0123 (6) | 0.0103 (6) | 0.0161 (6) | −0.0032 (5) | −0.0028 (5) | −0.0051 (5) |
O5 | 0.0107 (6) | 0.0129 (6) | 0.0097 (6) | −0.0005 (5) | −0.0014 (4) | −0.0022 (5) |
O6 | 0.0097 (6) | 0.0120 (6) | 0.0176 (7) | −0.0003 (5) | −0.0014 (5) | −0.0055 (5) |
O7 | 0.0110 (6) | 0.0142 (6) | 0.0091 (6) | −0.0003 (5) | −0.0016 (4) | −0.0032 (5) |
O8 | 0.0175 (6) | 0.0120 (6) | 0.0098 (6) | −0.0018 (5) | −0.0018 (5) | −0.0041 (5) |
O9 | 0.0096 (5) | 0.0082 (6) | 0.0147 (6) | −0.0019 (4) | −0.0020 (4) | −0.0009 (5) |
O10 | 0.0132 (6) | 0.0081 (6) | 0.0223 (7) | −0.0038 (5) | −0.0002 (5) | −0.0045 (5) |
O11 | 0.0096 (5) | 0.0085 (6) | 0.0142 (6) | −0.0023 (4) | −0.0016 (4) | −0.0016 (5) |
O12 | 0.0118 (6) | 0.0085 (6) | 0.0207 (7) | −0.0010 (5) | −0.0006 (5) | −0.0037 (5) |
N1 | 0.0105 (6) | 0.0079 (6) | 0.0102 (7) | −0.0022 (5) | −0.0023 (5) | −0.0018 (5) |
N2 | 0.0082 (6) | 0.0087 (6) | 0.0097 (6) | −0.0017 (5) | −0.0011 (5) | −0.0023 (5) |
N3 | 0.0094 (6) | 0.0074 (6) | 0.0087 (6) | −0.0014 (5) | −0.0012 (5) | −0.0018 (5) |
C1 | 0.0116 (7) | 0.0095 (7) | 0.0110 (8) | −0.0034 (6) | −0.0020 (6) | −0.0026 (6) |
C2 | 0.0207 (9) | 0.0173 (9) | 0.0097 (8) | −0.0103 (7) | −0.0006 (6) | −0.0025 (7) |
C3 | 0.0249 (10) | 0.0220 (10) | 0.0117 (8) | −0.0148 (8) | 0.0020 (7) | −0.0028 (7) |
C4 | 0.0204 (9) | 0.0146 (8) | 0.0124 (8) | −0.0105 (7) | −0.0003 (7) | −0.0015 (7) |
C5 | 0.0120 (7) | 0.0077 (7) | 0.0095 (7) | −0.0028 (6) | −0.0020 (6) | −0.0012 (6) |
C6 | 0.0122 (7) | 0.0084 (7) | 0.0100 (7) | −0.0019 (6) | −0.0029 (6) | −0.0021 (6) |
C7 | 0.0072 (7) | 0.0094 (7) | 0.0121 (8) | −0.0007 (6) | −0.0026 (6) | −0.0037 (6) |
C8 | 0.0102 (7) | 0.0084 (7) | 0.0115 (8) | −0.0014 (6) | −0.0017 (6) | −0.0015 (6) |
C9 | 0.0130 (8) | 0.0154 (9) | 0.0150 (9) | 0.0022 (7) | −0.0035 (6) | −0.0022 (7) |
C10 | 0.0186 (9) | 0.0230 (10) | 0.0140 (9) | 0.0056 (8) | −0.0078 (7) | −0.0037 (8) |
C11 | 0.0165 (8) | 0.0189 (9) | 0.0108 (8) | 0.0024 (7) | −0.0049 (6) | −0.0049 (7) |
C12 | 0.0112 (7) | 0.0100 (7) | 0.0107 (8) | −0.0013 (6) | −0.0022 (6) | −0.0030 (6) |
C13 | 0.0087 (7) | 0.0095 (7) | 0.0143 (8) | −0.0035 (6) | 0.0002 (6) | −0.0046 (6) |
C14 | 0.0125 (7) | 0.0083 (7) | 0.0098 (7) | −0.0019 (6) | −0.0004 (6) | −0.0010 (6) |
C15 | 0.0093 (7) | 0.0084 (7) | 0.0122 (8) | −0.0015 (6) | 0.0002 (6) | −0.0033 (6) |
C16 | 0.0111 (8) | 0.0108 (8) | 0.0295 (11) | −0.0037 (6) | −0.0031 (7) | −0.0059 (7) |
C17 | 0.0110 (8) | 0.0136 (9) | 0.0418 (13) | −0.0021 (7) | −0.0068 (8) | −0.0071 (9) |
C18 | 0.0093 (7) | 0.0106 (8) | 0.0270 (10) | −0.0013 (6) | −0.0038 (7) | −0.0052 (7) |
C19 | 0.0088 (7) | 0.0085 (7) | 0.0121 (8) | −0.0024 (6) | −0.0010 (6) | −0.0029 (6) |
C20 | 0.0108 (7) | 0.0085 (7) | 0.0094 (7) | −0.0014 (6) | 0.0006 (6) | −0.0029 (6) |
C21 | 0.0119 (7) | 0.0083 (7) | 0.0086 (7) | −0.0025 (6) | −0.0019 (6) | −0.0014 (6) |
O1W | 0.0184 (7) | 0.0215 (7) | 0.0247 (8) | −0.0066 (6) | −0.0025 (6) | −0.0082 (6) |
O2W | 0.0199 (7) | 0.0124 (6) | 0.0152 (7) | −0.0023 (5) | −0.0023 (5) | −0.0046 (5) |
O3W | 0.0246 (8) | 0.0287 (9) | 0.0275 (9) | −0.0100 (7) | −0.0033 (6) | −0.0038 (7) |
O4W | 0.0187 (7) | 0.0209 (8) | 0.0249 (8) | −0.0010 (6) | −0.0082 (6) | −0.0022 (6) |
O5W | 0.0142 (6) | 0.0165 (7) | 0.0232 (8) | −0.0019 (5) | −0.0029 (5) | 0.0006 (6) |
O6W | 0.0230 (7) | 0.0200 (7) | 0.0246 (8) | −0.0073 (6) | −0.0062 (6) | −0.0032 (6) |
O7W | 0.0123 (6) | 0.0212 (7) | 0.0191 (7) | 0.0010 (5) | −0.0011 (5) | −0.0048 (6) |
O8W | 0.0166 (6) | 0.0198 (7) | 0.0208 (7) | −0.0057 (6) | −0.0027 (5) | −0.0062 (6) |
O9W | 0.0131 (6) | 0.0193 (7) | 0.0220 (7) | −0.0023 (5) | −0.0003 (5) | −0.0052 (6) |
O10W | 0.0134 (6) | 0.0171 (7) | 0.0129 (6) | −0.0033 (5) | −0.0030 (5) | −0.0025 (5) |
O11W | 0.0170 (7) | 0.0252 (8) | 0.0155 (7) | −0.0038 (6) | −0.0020 (5) | −0.0013 (6) |
O12W | 0.0182 (6) | 0.0114 (6) | 0.0095 (6) | −0.0067 (5) | −0.0022 (5) | −0.0016 (5) |
O13W | 0.0135 (6) | 0.0128 (6) | 0.0134 (6) | −0.0002 (5) | −0.0026 (5) | −0.0031 (5) |
O14W | 0.0133 (6) | 0.0117 (6) | 0.0122 (6) | −0.0016 (5) | −0.0026 (5) | −0.0016 (5) |
Nd1—O7 | 2.4508 (13) | N3—C19 | 1.335 (2) |
Nd1—O1 | 2.4600 (13) | N3—C15 | 1.340 (2) |
Nd1—O9 | 2.4617 (13) | C1—C2 | 1.389 (3) |
Nd1—O11 | 2.4925 (13) | C1—C6 | 1.514 (2) |
Nd1—O3 | 2.5009 (13) | C2—C3 | 1.387 (3) |
Nd1—O5 | 2.5377 (13) | C2—H2A | 0.9500 |
Nd1—N1 | 2.5723 (15) | C3—C4 | 1.389 (3) |
Nd1—N2 | 2.5825 (15) | C3—H3A | 0.9500 |
Nd1—N3 | 2.5874 (15) | C4—C5 | 1.390 (2) |
Na1—O2W | 2.4029 (14) | C4—H4A | 0.9500 |
Na1—O2Wi | 2.4029 (14) | C5—C7 | 1.510 (2) |
Na1—O1Wi | 2.4072 (15) | C7—Na3iii | 3.1024 (18) |
Na1—O1W | 2.4072 (15) | C8—C9 | 1.390 (3) |
Na1—O2 | 2.4596 (14) | C8—C13 | 1.512 (3) |
Na1—O2i | 2.4596 (14) | C9—C10 | 1.387 (3) |
Na1—H2 | 2.5227 | C9—H9A | 0.9500 |
Na2—O8ii | 2.3909 (14) | C10—C11 | 1.391 (3) |
Na2—O8 | 2.3909 (14) | C10—H10A | 0.9500 |
Na2—O13Wiii | 2.4137 (14) | C11—C12 | 1.390 (3) |
Na2—O13Wiv | 2.4137 (14) | C11—H11A | 0.9500 |
Na2—O10Wii | 2.4441 (14) | C12—C14 | 1.510 (2) |
Na2—O10W | 2.4441 (14) | C15—C16 | 1.385 (2) |
Na3—O12W | 2.2656 (15) | C15—C20 | 1.510 (2) |
Na3—O14W | 2.3418 (15) | C16—C17 | 1.390 (3) |
Na3—O13W | 2.4217 (16) | C16—H16A | 0.9500 |
Na3—O4iii | 2.4329 (15) | C17—C18 | 1.394 (3) |
Na3—O10i | 2.4395 (15) | C17—H17A | 0.9500 |
Na3—O2W | 2.4739 (16) | C18—C19 | 1.387 (2) |
Na3—C7iii | 3.1024 (18) | C18—H18A | 0.9500 |
Na3—C20i | 3.1094 (19) | C19—C21 | 1.513 (2) |
Na3—Na4 | 3.6104 (11) | C20—Na3i | 3.1094 (19) |
Na3—H3 | 2.6620 | O1W—H1 | 0.8499 |
Na3—H28 | 2.4129 | O1W—H2 | 0.8500 |
Na4—O8W | 2.3844 (17) | O2W—H3 | 0.8500 |
Na4—O5W | 2.4127 (17) | O2W—H4 | 0.8500 |
Na4—O12iii | 2.4192 (16) | O3W—H5 | 0.8503 |
Na4—O12W | 2.4292 (16) | O3W—H6 | 0.8502 |
Na4—O6v | 2.5099 (15) | O4W—H7 | 0.8499 |
Na4—O10i | 2.5422 (16) | O4W—H8 | 0.8499 |
Na4—H24 | 2.6053 | O5W—H9 | 0.8500 |
O1—C6 | 1.281 (2) | O5W—H10 | 0.8499 |
O2—C6 | 1.240 (2) | O6W—H11 | 0.8500 |
O3—C7 | 1.283 (2) | O6W—H12 | 0.8500 |
O4—C7 | 1.242 (2) | O7W—H13 | 0.8499 |
O4—Na3iii | 2.4329 (15) | O7W—H14 | 0.8500 |
O5—C13 | 1.281 (2) | O8W—H15 | 0.8501 |
O6—C13 | 1.246 (2) | O8W—H16 | 0.8501 |
O6—Na4v | 2.5099 (15) | O9W—H17 | 0.8499 |
O7—C14 | 1.275 (2) | O9W—H18 | 0.8500 |
O8—C14 | 1.244 (2) | O10W—H19 | 0.8499 |
O9—C20 | 1.283 (2) | O10W—H20 | 0.8498 |
O10—C20 | 1.239 (2) | O11W—H21 | 0.8499 |
O10—Na3i | 2.4395 (15) | O11W—H22 | 0.8499 |
O10—Na4i | 2.5422 (16) | O12W—H23 | 0.8499 |
O11—C21 | 1.283 (2) | O12W—H24 | 0.8499 |
O12—C21 | 1.239 (2) | O13W—Na2vi | 2.4137 (14) |
O12—Na4iii | 2.4192 (16) | O13W—H25 | 0.8499 |
N1—C5 | 1.339 (2) | O13W—H26 | 0.8499 |
N1—C1 | 1.342 (2) | O14W—H27 | 0.8500 |
N2—C12 | 1.339 (2) | O14W—H28 | 0.8500 |
N2—C8 | 1.342 (2) | ||
O7—Nd1—O1 | 154.28 (4) | O5W—Na4—Na3 | 100.66 (4) |
O7—Nd1—O9 | 92.29 (4) | O12iii—Na4—Na3 | 109.15 (4) |
O1—Nd1—O9 | 75.80 (4) | O12W—Na4—Na3 | 38.10 (3) |
O7—Nd1—O11 | 75.39 (4) | O6v—Na4—Na3 | 154.52 (4) |
O1—Nd1—O11 | 92.38 (4) | O10i—Na4—Na3 | 42.44 (3) |
O9—Nd1—O11 | 124.29 (4) | O8W—Na4—H24 | 93.4 |
O7—Nd1—O3 | 73.69 (4) | O5W—Na4—H24 | 89.4 |
O1—Nd1—O3 | 125.48 (4) | O12iii—Na4—H24 | 65.0 |
O9—Nd1—O3 | 153.43 (4) | O12W—Na4—H24 | 19.0 |
O11—Nd1—O3 | 74.73 (4) | O6v—Na4—H24 | 154.5 |
O7—Nd1—O5 | 124.82 (4) | O10i—Na4—H24 | 92.5 |
O1—Nd1—O5 | 74.49 (4) | Na3—Na4—H24 | 50.2 |
O9—Nd1—O5 | 74.56 (4) | C6—O1—Nd1 | 124.98 (11) |
O11—Nd1—O5 | 154.30 (4) | C6—O2—Na1 | 120.13 (12) |
O3—Nd1—O5 | 94.73 (4) | C7—O3—Nd1 | 125.05 (11) |
O7—Nd1—N1 | 133.21 (5) | C7—O4—Na3iii | 110.97 (11) |
O1—Nd1—N1 | 62.96 (4) | C13—O5—Nd1 | 125.87 (11) |
O9—Nd1—N1 | 134.46 (5) | C13—O6—Na4v | 157.60 (12) |
O11—Nd1—N1 | 77.85 (4) | C14—O7—Nd1 | 124.02 (11) |
O3—Nd1—N1 | 62.55 (4) | C14—O8—Na2 | 121.21 (12) |
O5—Nd1—N1 | 76.50 (4) | C20—O9—Nd1 | 126.43 (11) |
O7—Nd1—N2 | 63.22 (4) | C20—O10—Na3i | 111.18 (11) |
O1—Nd1—N2 | 133.90 (4) | C20—O10—Na4i | 145.09 (13) |
O9—Nd1—N2 | 79.28 (4) | Na3i—O10—Na4i | 92.87 (5) |
O11—Nd1—N2 | 133.57 (4) | C21—O11—Nd1 | 125.94 (11) |
O3—Nd1—N2 | 74.27 (4) | C21—O12—Na4iii | 129.72 (12) |
O5—Nd1—N2 | 61.71 (4) | C5—N1—C1 | 119.14 (15) |
N1—Nd1—N2 | 115.79 (5) | C5—N1—Nd1 | 120.92 (11) |
O7—Nd1—N3 | 78.27 (4) | C1—N1—Nd1 | 119.76 (11) |
O1—Nd1—N3 | 76.01 (4) | C12—N2—C8 | 119.13 (15) |
O9—Nd1—N3 | 62.24 (4) | C12—N2—Nd1 | 118.72 (11) |
O11—Nd1—N3 | 62.06 (4) | C8—N2—Nd1 | 122.02 (11) |
O3—Nd1—N3 | 133.03 (4) | C19—N3—C15 | 118.86 (15) |
O5—Nd1—N3 | 132.24 (4) | C19—N3—Nd1 | 120.90 (11) |
N1—Nd1—N3 | 120.42 (5) | C15—N3—Nd1 | 120.03 (11) |
N2—Nd1—N3 | 123.78 (5) | N1—C1—C2 | 121.75 (16) |
O2W—Na1—O2Wi | 180.0 | N1—C1—C6 | 114.55 (15) |
O2W—Na1—O1Wi | 95.09 (5) | C2—C1—C6 | 123.68 (16) |
O2Wi—Na1—O1Wi | 84.91 (5) | C3—C2—C1 | 118.99 (17) |
O2W—Na1—O1W | 84.91 (5) | C3—C2—H2A | 120.5 |
O2Wi—Na1—O1W | 95.09 (5) | C1—C2—H2A | 120.5 |
O1Wi—Na1—O1W | 180.00 (7) | C2—C3—C4 | 119.34 (18) |
O2W—Na1—O2 | 90.87 (5) | C2—C3—H3A | 120.3 |
O2Wi—Na1—O2 | 89.13 (5) | C4—C3—H3A | 120.3 |
O1Wi—Na1—O2 | 82.69 (5) | C3—C4—C5 | 118.21 (17) |
O1W—Na1—O2 | 97.31 (5) | C3—C4—H4A | 120.9 |
O2W—Na1—O2i | 89.13 (5) | C5—C4—H4A | 120.9 |
O2Wi—Na1—O2i | 90.87 (5) | N1—C5—C4 | 122.51 (17) |
O1Wi—Na1—O2i | 97.31 (5) | N1—C5—C7 | 114.93 (15) |
O1W—Na1—O2i | 82.69 (5) | C4—C5—C7 | 122.54 (16) |
O2—Na1—O2i | 180.00 (6) | O2—C6—O1 | 124.97 (17) |
O2W—Na1—H2 | 74.9 | O2—C6—C1 | 119.45 (16) |
O2Wi—Na1—H2 | 105.1 | O1—C6—C1 | 115.58 (15) |
O1Wi—Na1—H2 | 160.3 | O4—C7—O3 | 125.17 (17) |
O1W—Na1—H2 | 19.7 | O4—C7—C5 | 119.38 (16) |
O2—Na1—H2 | 113.8 | O3—C7—C5 | 115.44 (15) |
O2i—Na1—H2 | 66.2 | O4—C7—Na3iii | 47.07 (9) |
O8ii—Na2—O8 | 180.000 (1) | O3—C7—Na3iii | 102.69 (11) |
O8ii—Na2—O13Wiii | 91.52 (5) | C5—C7—Na3iii | 121.90 (11) |
O8—Na2—O13Wiii | 88.48 (5) | N2—C8—C9 | 122.12 (17) |
O8ii—Na2—O13Wiv | 88.48 (5) | N2—C8—C13 | 114.99 (15) |
O8—Na2—O13Wiv | 91.52 (5) | C9—C8—C13 | 122.87 (16) |
O13Wiii—Na2—O13Wiv | 180.00 (3) | C10—C9—C8 | 118.63 (17) |
O8ii—Na2—O10Wii | 90.66 (5) | C10—C9—H9A | 120.7 |
O8—Na2—O10Wii | 89.34 (5) | C8—C9—H9A | 120.7 |
O13Wiii—Na2—O10Wii | 79.28 (5) | C9—C10—C11 | 119.31 (18) |
O13Wiv—Na2—O10Wii | 100.72 (5) | C9—C10—H10A | 120.3 |
O8ii—Na2—O10W | 89.34 (5) | C11—C10—H10A | 120.3 |
O8—Na2—O10W | 90.66 (5) | C12—C11—C10 | 118.50 (18) |
O13Wiii—Na2—O10W | 100.72 (5) | C12—C11—H11A | 120.7 |
O13Wiv—Na2—O10W | 79.28 (5) | C10—C11—H11A | 120.7 |
O10Wii—Na2—O10W | 180.0 | N2—C12—C11 | 122.22 (16) |
O12W—Na3—O14W | 176.73 (6) | N2—C12—C14 | 114.74 (15) |
O12W—Na3—O13W | 86.56 (5) | C11—C12—C14 | 123.02 (16) |
O14W—Na3—O13W | 93.12 (5) | O6—C13—O5 | 125.93 (17) |
O12W—Na3—O4iii | 90.46 (5) | O6—C13—C8 | 118.82 (16) |
O14W—Na3—O4iii | 92.79 (5) | O5—C13—C8 | 115.23 (15) |
O13W—Na3—O4iii | 87.59 (5) | O8—C14—O7 | 125.02 (17) |
O12W—Na3—O10i | 83.22 (5) | O8—C14—C12 | 118.91 (16) |
O14W—Na3—O10i | 93.51 (5) | O7—C14—C12 | 116.06 (15) |
O13W—Na3—O10i | 88.84 (5) | N3—C15—C16 | 122.48 (16) |
O4iii—Na3—O10i | 172.92 (5) | N3—C15—C20 | 114.72 (15) |
O12W—Na3—O2W | 90.23 (5) | C16—C15—C20 | 122.80 (16) |
O14W—Na3—O2W | 90.00 (5) | C15—C16—C17 | 118.49 (17) |
O13W—Na3—O2W | 176.53 (5) | C15—C16—H16A | 120.8 |
O4iii—Na3—O2W | 93.75 (5) | C17—C16—H16A | 120.8 |
O10i—Na3—O2W | 89.48 (5) | C16—C17—C18 | 119.31 (18) |
O12W—Na3—C7iii | 71.81 (5) | C16—C17—H17A | 120.3 |
O14W—Na3—C7iii | 111.27 (5) | C18—C17—H17A | 120.3 |
O13W—Na3—C7iii | 75.42 (5) | C19—C18—C17 | 118.10 (17) |
O4iii—Na3—C7iii | 21.95 (4) | C19—C18—H18A | 120.9 |
O10i—Na3—C7iii | 150.98 (5) | C17—C18—H18A | 120.9 |
O2W—Na3—C7iii | 104.82 (5) | N3—C19—C18 | 122.75 (16) |
O12W—Na3—C20i | 99.12 (5) | N3—C19—C21 | 114.80 (15) |
O14W—Na3—C20i | 77.79 (5) | C18—C19—C21 | 122.43 (16) |
O13W—Na3—C20i | 104.56 (5) | O10—C20—O9 | 125.66 (16) |
O4iii—Na3—C20i | 164.86 (5) | O10—C20—C15 | 119.46 (16) |
O10i—Na3—C20i | 21.80 (4) | O9—C20—C15 | 114.89 (15) |
O2W—Na3—C20i | 74.64 (5) | O10—C20—Na3i | 47.02 (9) |
C7iii—Na3—C20i | 170.93 (5) | O9—C20—Na3i | 80.98 (10) |
O12W—Na3—Na4 | 41.43 (4) | C15—C20—Na3i | 158.29 (12) |
O14W—Na3—Na4 | 135.39 (4) | O12—C21—O11 | 125.91 (16) |
O13W—Na3—Na4 | 74.65 (4) | O12—C21—C19 | 119.50 (15) |
O4iii—Na3—Na4 | 128.31 (4) | O11—C21—C19 | 114.59 (15) |
O10i—Na3—Na4 | 44.69 (4) | Na1—O1W—H1 | 127.8 |
O2W—Na3—Na4 | 102.05 (4) | Na1—O1W—H2 | 87.9 |
C7iii—Na3—Na4 | 106.81 (4) | H1—O1W—H2 | 107.4 |
C20i—Na3—Na4 | 64.85 (4) | Na1—O2W—Na3 | 131.76 (6) |
O12W—Na3—H3 | 100.4 | Na1—O2W—H3 | 115.3 |
O14W—Na3—H3 | 80.7 | Na3—O2W—H3 | 93.3 |
O13W—Na3—H3 | 164.2 | Na1—O2W—H4 | 101.0 |
O4iii—Na3—H3 | 78.2 | Na3—O2W—H4 | 106.5 |
O10i—Na3—H3 | 106.0 | H3—O2W—H4 | 107.4 |
O2W—Na3—H3 | 18.6 | H5—O3W—H6 | 107.3 |
C7iii—Na3—H3 | 93.1 | H7—O4W—H8 | 107.4 |
C20i—Na3—H3 | 88.5 | Na4—O5W—H9 | 101.3 |
Na4—Na3—H3 | 119.8 | Na4—O5W—H10 | 110.2 |
O12W—Na3—H28 | 156.7 | H9—O5W—H10 | 107.4 |
O14W—Na3—H28 | 20.5 | H11—O6W—H12 | 107.4 |
O13W—Na3—H28 | 103.0 | H13—O7W—H14 | 107.4 |
O4iii—Na3—H28 | 110.9 | Na4—O8W—H15 | 133.2 |
O10i—Na3—H28 | 75.9 | Na4—O8W—H16 | 113.0 |
O2W—Na3—H28 | 79.5 | H15—O8W—H16 | 107.4 |
C7iii—Na3—H28 | 130.9 | H17—O9W—H18 | 107.4 |
C20i—Na3—H28 | 58.1 | Na2—O10W—H19 | 108.2 |
Na4—Na3—H28 | 120.3 | Na2—O10W—H20 | 106.2 |
H3—Na3—H28 | 76.1 | H19—O10W—H20 | 107.4 |
O8W—Na4—O5W | 177.17 (6) | H21—O11W—H22 | 107.4 |
O8W—Na4—O12iii | 76.61 (6) | Na3—O12W—Na4 | 100.47 (6) |
O5W—Na4—O12iii | 104.39 (6) | Na3—O12W—H23 | 119.1 |
O8W—Na4—O12W | 102.43 (6) | Na4—O12W—H23 | 114.3 |
O5W—Na4—O12W | 80.34 (5) | Na3—O12W—H24 | 119.9 |
O12iii—Na4—O12W | 83.56 (5) | Na4—O12W—H24 | 92.3 |
O8W—Na4—O6v | 97.28 (5) | H23—O12W—H24 | 107.4 |
O5W—Na4—O6v | 80.02 (5) | Na2vi—O13W—Na3 | 128.67 (6) |
O12iii—Na4—O6v | 95.11 (5) | Na2vi—O13W—H25 | 110.0 |
O12W—Na4—O6v | 159.32 (6) | Na3—O13W—H25 | 105.0 |
O8W—Na4—O10i | 79.49 (5) | Na2vi—O13W—H26 | 102.5 |
O5W—Na4—O10i | 100.69 (6) | Na3—O13W—H26 | 101.3 |
O12iii—Na4—O10i | 145.67 (6) | H25—O13W—H26 | 107.4 |
O12W—Na4—O10i | 77.92 (5) | Na3—O14W—H27 | 107.9 |
O6v—Na4—O10i | 112.15 (5) | Na3—O14W—H28 | 84.5 |
O8W—Na4—Na3 | 81.40 (4) | H27—O14W—H28 | 107.4 |
O12W—Na3—Na4—O8W | −123.07 (7) | O5—Nd1—N3—C19 | −155.68 (12) |
O14W—Na3—Na4—O8W | 58.05 (8) | N1—Nd1—N3—C19 | −56.04 (14) |
O13W—Na3—Na4—O8W | −20.54 (5) | N2—Nd1—N3—C19 | 123.68 (13) |
O4iii—Na3—Na4—O8W | −94.73 (7) | O7—Nd1—N3—C15 | −107.75 (13) |
O10i—Na3—Na4—O8W | 83.79 (7) | O1—Nd1—N3—C15 | 72.29 (13) |
O2W—Na3—Na4—O8W | 160.55 (6) | O9—Nd1—N3—C15 | −8.81 (12) |
C7iii—Na3—Na4—O8W | −89.71 (6) | O11—Nd1—N3—C15 | 172.70 (14) |
C20i—Na3—Na4—O8W | 94.10 (6) | O3—Nd1—N3—C15 | −161.86 (12) |
O12W—Na3—Na4—O5W | 58.90 (7) | O5—Nd1—N3—C15 | 19.05 (15) |
O14W—Na3—Na4—O5W | −119.98 (7) | N1—Nd1—N3—C15 | 118.69 (13) |
O13W—Na3—Na4—O5W | 161.43 (6) | N2—Nd1—N3—C15 | −61.59 (14) |
O4iii—Na3—Na4—O5W | 87.24 (7) | C5—N1—C1—C2 | 1.7 (3) |
O10i—Na3—Na4—O5W | −94.24 (7) | Nd1—N1—C1—C2 | −173.51 (14) |
O2W—Na3—Na4—O5W | −17.48 (6) | C5—N1—C1—C6 | 179.94 (15) |
C7iii—Na3—Na4—O5W | 92.26 (6) | Nd1—N1—C1—C6 | 4.8 (2) |
C20i—Na3—Na4—O5W | −83.93 (6) | N1—C1—C2—C3 | −2.4 (3) |
O12W—Na3—Na4—O12iii | −50.55 (7) | C6—C1—C2—C3 | 179.47 (18) |
O14W—Na3—Na4—O12iii | 130.57 (7) | C1—C2—C3—C4 | 1.0 (3) |
O13W—Na3—Na4—O12iii | 51.98 (6) | C2—C3—C4—C5 | 1.1 (3) |
O4iii—Na3—Na4—O12iii | −22.22 (7) | C1—N1—C5—C4 | 0.5 (3) |
O10i—Na3—Na4—O12iii | 156.31 (7) | Nd1—N1—C5—C4 | 175.65 (14) |
O2W—Na3—Na4—O12iii | −126.93 (6) | C1—N1—C5—C7 | −178.18 (15) |
C7iii—Na3—Na4—O12iii | −17.20 (6) | Nd1—N1—C5—C7 | −3.1 (2) |
C20i—Na3—Na4—O12iii | 166.61 (6) | C3—C4—C5—N1 | −1.9 (3) |
O14W—Na3—Na4—O12W | −178.88 (8) | C3—C4—C5—C7 | 176.71 (18) |
O13W—Na3—Na4—O12W | 102.53 (7) | Na1—O2—C6—O1 | −16.8 (2) |
O4iii—Na3—Na4—O12W | 28.34 (7) | Na1—O2—C6—C1 | 162.33 (12) |
O10i—Na3—Na4—O12W | −153.13 (8) | Nd1—O1—C6—O2 | 162.32 (14) |
O2W—Na3—Na4—O12W | −76.37 (7) | Nd1—O1—C6—C1 | −16.8 (2) |
C7iii—Na3—Na4—O12W | 33.36 (6) | N1—C1—C6—O2 | −172.28 (16) |
C20i—Na3—Na4—O12W | −142.83 (7) | C2—C1—C6—O2 | 6.0 (3) |
O12W—Na3—Na4—O6v | 148.04 (12) | N1—C1—C6—O1 | 6.9 (2) |
O14W—Na3—Na4—O6v | −30.84 (14) | C2—C1—C6—O1 | −174.82 (17) |
O13W—Na3—Na4—O6v | −109.43 (11) | Na3iii—O4—C7—O3 | −73.24 (19) |
O4iii—Na3—Na4—O6v | 176.38 (10) | Na3iii—O4—C7—C5 | 107.73 (15) |
O10i—Na3—Na4—O6v | −5.10 (11) | Nd1—O3—C7—O4 | 168.00 (13) |
O2W—Na3—Na4—O6v | 71.66 (11) | Nd1—O3—C7—C5 | −12.9 (2) |
C7iii—Na3—Na4—O6v | −178.60 (11) | Nd1—O3—C7—Na3iii | 122.05 (9) |
C20i—Na3—Na4—O6v | 5.21 (11) | N1—C5—C7—O4 | −170.97 (16) |
O12W—Na3—Na4—O10i | 153.13 (8) | C4—C5—C7—O4 | 10.3 (3) |
O14W—Na3—Na4—O10i | −25.74 (8) | N1—C5—C7—O3 | 9.9 (2) |
O13W—Na3—Na4—O10i | −104.33 (6) | C4—C5—C7—O3 | −168.82 (17) |
O4iii—Na3—Na4—O10i | −178.53 (7) | N1—C5—C7—Na3iii | −115.73 (14) |
O2W—Na3—Na4—O10i | 76.76 (6) | C4—C5—C7—Na3iii | 65.5 (2) |
C7iii—Na3—Na4—O10i | −173.51 (7) | C12—N2—C8—C9 | 2.0 (3) |
C20i—Na3—Na4—O10i | 10.30 (6) | Nd1—N2—C8—C9 | 177.85 (14) |
O7—Nd1—O1—C6 | 149.32 (13) | C12—N2—C8—C13 | −176.50 (15) |
O9—Nd1—O1—C6 | −146.17 (14) | Nd1—N2—C8—C13 | −0.6 (2) |
O11—Nd1—O1—C6 | 89.01 (14) | N2—C8—C9—C10 | −2.7 (3) |
O3—Nd1—O1—C6 | 16.11 (15) | C13—C8—C9—C10 | 175.65 (18) |
O5—Nd1—O1—C6 | −68.57 (14) | C8—C9—C10—C11 | 0.8 (3) |
N1—Nd1—O1—C6 | 13.94 (13) | C9—C10—C11—C12 | 1.6 (3) |
N2—Nd1—O1—C6 | −86.82 (15) | C8—N2—C12—C11 | 0.6 (3) |
N3—Nd1—O1—C6 | 149.43 (14) | Nd1—N2—C12—C11 | −175.39 (14) |
O2W—Na1—O2—C6 | 146.45 (14) | C8—N2—C12—C14 | 179.18 (15) |
O2Wi—Na1—O2—C6 | −33.55 (14) | Nd1—N2—C12—C14 | 3.2 (2) |
O1Wi—Na1—O2—C6 | 51.42 (14) | C10—C11—C12—N2 | −2.4 (3) |
O1W—Na1—O2—C6 | −128.58 (14) | C10—C11—C12—C14 | 179.17 (19) |
O7—Nd1—O3—C7 | −154.60 (14) | Na4v—O6—C13—O5 | 124.1 (3) |
O1—Nd1—O3—C7 | 6.15 (15) | Na4v—O6—C13—C8 | −54.3 (4) |
O9—Nd1—O3—C7 | 144.89 (13) | Nd1—O5—C13—O6 | 176.29 (13) |
O11—Nd1—O3—C7 | −75.70 (13) | Nd1—O5—C13—C8 | −5.3 (2) |
O5—Nd1—O3—C7 | 80.46 (13) | N2—C8—C13—O6 | −177.84 (16) |
N1—Nd1—O3—C7 | 8.33 (12) | C9—C8—C13—O6 | 3.7 (3) |
N2—Nd1—O3—C7 | 139.30 (14) | N2—C8—C13—O5 | 3.6 (2) |
N3—Nd1—O3—C7 | −98.87 (14) | C9—C8—C13—O5 | −174.86 (17) |
O7—Nd1—O5—C13 | −0.47 (15) | Na2—O8—C14—O7 | −86.4 (2) |
O1—Nd1—O5—C13 | −161.52 (14) | Na2—O8—C14—C12 | 92.15 (17) |
O9—Nd1—O5—C13 | −82.33 (14) | Nd1—O7—C14—O8 | 157.13 (14) |
O11—Nd1—O5—C13 | 136.99 (13) | Nd1—O7—C14—C12 | −21.5 (2) |
O3—Nd1—O5—C13 | 72.93 (14) | N2—C12—C14—O8 | −167.81 (16) |
N1—Nd1—O5—C13 | 133.22 (14) | C11—C12—C14—O8 | 10.7 (3) |
N2—Nd1—O5—C13 | 3.63 (13) | N2—C12—C14—O7 | 10.9 (2) |
N3—Nd1—O5—C13 | −107.74 (14) | C11—C12—C14—O7 | −170.59 (18) |
O1—Nd1—O7—C14 | 154.52 (13) | C19—N3—C15—C16 | 1.4 (3) |
O9—Nd1—O7—C14 | 93.38 (14) | Nd1—N3—C15—C16 | −173.40 (14) |
O11—Nd1—O7—C14 | −141.71 (14) | C19—N3—C15—C20 | −179.03 (15) |
O3—Nd1—O7—C14 | −63.68 (14) | Nd1—N3—C15—C20 | 6.1 (2) |
O5—Nd1—O7—C14 | 20.64 (15) | N3—C15—C16—C17 | −1.1 (3) |
N1—Nd1—O7—C14 | −84.62 (15) | C20—C15—C16—C17 | 179.37 (19) |
N2—Nd1—O7—C14 | 16.61 (13) | C15—C16—C17—C18 | 0.0 (3) |
N3—Nd1—O7—C14 | 154.42 (14) | C16—C17—C18—C19 | 0.8 (3) |
O13Wiii—Na2—O8—C14 | 45.53 (14) | C15—N3—C19—C18 | −0.6 (3) |
O13Wiv—Na2—O8—C14 | −134.47 (14) | Nd1—N3—C19—C18 | 174.21 (14) |
O10Wii—Na2—O8—C14 | −33.76 (14) | C15—N3—C19—C21 | −179.00 (15) |
O10W—Na2—O8—C14 | 146.24 (14) | Nd1—N3—C19—C21 | −4.2 (2) |
O7—Nd1—O9—C20 | 87.84 (14) | C17—C18—C19—N3 | −0.5 (3) |
O1—Nd1—O9—C20 | −69.07 (14) | C17—C18—C19—C21 | 177.77 (19) |
O11—Nd1—O9—C20 | 14.00 (16) | Na3i—O10—C20—O9 | −21.2 (2) |
O3—Nd1—O9—C20 | 144.57 (13) | Na4i—O10—C20—O9 | −151.66 (15) |
O5—Nd1—O9—C20 | −146.58 (15) | Na3i—O10—C20—C15 | 158.78 (13) |
N1—Nd1—O9—C20 | −94.19 (14) | Na4i—O10—C20—C15 | 28.3 (3) |
N2—Nd1—O9—C20 | 150.04 (14) | Na4i—O10—C20—Na3i | −130.5 (2) |
N3—Nd1—O9—C20 | 12.38 (13) | Nd1—O9—C20—O10 | 166.02 (14) |
O7—Nd1—O11—C21 | −73.99 (14) | Nd1—O9—C20—C15 | −13.9 (2) |
O1—Nd1—O11—C21 | 83.08 (14) | Nd1—O9—C20—Na3i | 150.49 (10) |
O9—Nd1—O11—C21 | 8.68 (16) | N3—C15—C20—O10 | −175.85 (16) |
O3—Nd1—O11—C21 | −150.70 (14) | C16—C15—C20—O10 | 3.7 (3) |
O5—Nd1—O11—C21 | 141.02 (13) | N3—C15—C20—O9 | 4.1 (2) |
N1—Nd1—O11—C21 | 144.76 (14) | C16—C15—C20—O9 | −176.35 (18) |
N2—Nd1—O11—C21 | −101.06 (14) | N3—C15—C20—Na3i | −130.1 (3) |
N3—Nd1—O11—C21 | 10.29 (13) | C16—C15—C20—Na3i | 49.4 (4) |
O7—Nd1—N1—C5 | 20.85 (15) | Na4iii—O12—C21—O11 | −6.1 (3) |
O1—Nd1—N1—C5 | 176.12 (14) | Na4iii—O12—C21—C19 | 174.67 (12) |
O9—Nd1—N1—C5 | −156.36 (12) | Nd1—O11—C21—O12 | 164.69 (14) |
O11—Nd1—N1—C5 | 77.05 (13) | Nd1—O11—C21—C19 | −16.1 (2) |
O3—Nd1—N1—C5 | −1.89 (12) | N3—C19—C21—O12 | −168.33 (16) |
O5—Nd1—N1—C5 | −104.61 (13) | C18—C19—C21—O12 | 13.2 (3) |
N2—Nd1—N1—C5 | −55.71 (14) | N3—C19—C21—O11 | 12.4 (2) |
N3—Nd1—N1—C5 | 124.03 (13) | C18—C19—C21—O11 | −166.04 (18) |
O7—Nd1—N1—C1 | −164.08 (11) | O1Wi—Na1—O2W—Na3 | 107.70 (8) |
O1—Nd1—N1—C1 | −8.80 (12) | O1W—Na1—O2W—Na3 | −72.30 (8) |
O9—Nd1—N1—C1 | 18.72 (15) | O2—Na1—O2W—Na3 | 24.96 (8) |
O11—Nd1—N1—C1 | −107.87 (13) | O2i—Na1—O2W—Na3 | −155.04 (8) |
O3—Nd1—N1—C1 | 173.19 (14) | O12W—Na3—O2W—Na1 | −5.11 (9) |
O5—Nd1—N1—C1 | 70.46 (13) | O14W—Na3—O2W—Na1 | 171.63 (8) |
N2—Nd1—N1—C1 | 119.37 (13) | O4iii—Na3—O2W—Na1 | −95.58 (8) |
N3—Nd1—N1—C1 | −60.89 (14) | O10i—Na3—O2W—Na1 | 78.12 (8) |
O7—Nd1—N2—C12 | −9.08 (12) | C7iii—Na3—O2W—Na1 | −76.33 (9) |
O1—Nd1—N2—C12 | −165.27 (11) | C20i—Na3—O2W—Na1 | 94.29 (8) |
O9—Nd1—N2—C12 | −107.19 (13) | Na4—Na3—O2W—Na1 | 34.91 (9) |
O11—Nd1—N2—C12 | 20.49 (15) | O13W—Na3—O12W—Na4 | −70.57 (6) |
O3—Nd1—N2—C12 | 70.27 (13) | O4iii—Na3—O12W—Na4 | −158.13 (6) |
O5—Nd1—N2—C12 | 174.69 (14) | O10i—Na3—O12W—Na4 | 18.66 (5) |
N1—Nd1—N2—C12 | 118.36 (13) | O2W—Na3—O12W—Na4 | 108.11 (6) |
N3—Nd1—N2—C12 | −61.37 (14) | C7iii—Na3—O12W—Na4 | −146.35 (6) |
O7—Nd1—N2—C8 | 175.02 (14) | C20i—Na3—O12W—Na4 | 33.63 (6) |
O1—Nd1—N2—C8 | 18.83 (16) | O8W—Na4—O12W—Na3 | 58.05 (7) |
O9—Nd1—N2—C8 | 76.91 (13) | O5W—Na4—O12W—Na3 | −121.40 (6) |
O11—Nd1—N2—C8 | −155.42 (12) | O12iii—Na4—O12W—Na3 | 132.77 (6) |
O3—Nd1—N2—C8 | −105.63 (13) | O6v—Na4—O12W—Na3 | −139.83 (15) |
O5—Nd1—N2—C8 | −1.21 (12) | O10i—Na4—O12W—Na3 | −18.17 (5) |
N1—Nd1—N2—C8 | −57.54 (14) | O12W—Na3—O13W—Na2vi | −169.91 (8) |
N3—Nd1—N2—C8 | 122.73 (13) | O14W—Na3—O13W—Na2vi | 13.36 (8) |
O7—Nd1—N3—C19 | 77.52 (13) | O4iii—Na3—O13W—Na2vi | −79.31 (8) |
O1—Nd1—N3—C19 | −102.44 (13) | O10i—Na3—O13W—Na2vi | 106.81 (8) |
O9—Nd1—N3—C19 | 176.45 (15) | C7iii—Na3—O13W—Na2vi | −97.82 (8) |
O11—Nd1—N3—C19 | −2.03 (12) | C20i—Na3—O13W—Na2vi | 91.55 (8) |
O3—Nd1—N3—C19 | 23.41 (16) | Na4—Na3—O13W—Na2vi | 149.77 (8) |
Symmetry codes: (i) −x+2, −y−1, −z+1; (ii) −x+2, −y, −z+2; (iii) −x+2, −y, −z+1; (iv) x, y, z+1; (v) −x+3, −y−1, −z+1; (vi) x, y, z−1. |
D—H···A | D—H | H···A | D···A | D—H···A |
O1W—H1···O3Wii | 0.85 | 1.90 | 2.736 (3) | 167 |
O1W—H2···O1i | 0.85 | 2.01 | 2.853 (2) | 169 |
O2W—H3···O6Wvii | 0.85 | 1.92 | 2.758 (2) | 170 |
O2W—H4···O1i | 0.85 | 2.28 | 3.030 (2) | 147 |
O3W—H5···O6W | 0.85 | 1.93 | 2.775 (2) | 174 |
O3W—H6···O11Wviii | 0.85 | 2.00 | 2.816 (2) | 162 |
O4W—H7···O7Wix | 0.85 | 2.01 | 2.849 (2) | 172 |
O4W—H8···O10Wx | 0.85 | 1.98 | 2.821 (2) | 173 |
O5W—H9···O1W | 0.85 | 1.97 | 2.815 (2) | 170 |
O5W—H10···O11Wxi | 0.85 | 1.98 | 2.826 (2) | 171 |
O6W—H11···O6ii | 0.85 | 2.00 | 2.839 (2) | 167 |
O6W—H12···O4ix | 0.85 | 2.07 | 2.856 (2) | 154 |
O7W—H13···O9Wxii | 0.85 | 2.12 | 2.968 (2) | 175 |
O7W—H14···O7ii | 0.85 | 1.96 | 2.811 (2) | 177 |
O8W—H15···O4Wxi | 0.85 | 1.91 | 2.751 (2) | 170 |
O9W—H17···O12ii | 0.85 | 2.09 | 2.937 (2) | 176 |
O9W—H18···O14Wxiii | 0.85 | 2.02 | 2.811 (2) | 155 |
O10W—H19···O9Wxiv | 0.85 | 1.97 | 2.817 (2) | 173 |
O10W—H20···O3ii | 0.85 | 2.09 | 2.936 (2) | 175 |
O11W—H21···O5ii | 0.85 | 1.98 | 2.806 (2) | 165 |
O11W—H22···O5Wii | 0.85 | 2.14 | 2.921 (2) | 153 |
O12W—H23···O2 | 0.85 | 1.95 | 2.788 (2) | 172 |
O12W—H24···O11iii | 0.85 | 1.87 | 2.718 (2) | 175 |
O13W—H25···O8W | 0.85 | 1.90 | 2.744 (2) | 176 |
O13W—H26···O3iii | 0.85 | 2.24 | 2.985 (2) | 146 |
O14W—H27···O8vi | 0.85 | 1.86 | 2.705 (2) | 172 |
O14W—H28···O9i | 0.85 | 1.91 | 2.743 (2) | 168 |
Symmetry codes: (i) −x+2, −y−1, −z+1; (ii) −x+2, −y, −z+2; (iii) −x+2, −y, −z+1; (vi) x, y, z−1; (vii) x, y−1, z−1; (viii) −x+1, −y+1, −z+3; (ix) −x+2, −y+1, −z+2; (x) −x+1, −y+1, −z+2; (xi) x+1, y−1, z−1; (xii) −x+3, −y, −z+2; (xiii) x+1, y, z+1; (xiv) x−1, y, z. |
C21H25ErN3Na3O20·3.5(H2O) | F(000) = 1872 |
Mr = 938.73 | Dx = 1.906 Mg m−3 |
Monoclinic, P21/c | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -P 2ybc | Cell parameters from 845 reflections |
a = 9.6488 (8) Å | θ = 3.1–21.4° |
b = 18.9547 (15) Å | µ = 2.71 mm−1 |
c = 17.8915 (14) Å | T = 100 K |
β = 91.735 (1)° | Cube, pink |
V = 3270.7 (5) Å3 | 0.26 × 0.26 × 0.22 mm |
Z = 4 |
Bruker Apex II CCD area detector diffractometer | 8629 independent reflections |
Radiation source: fine-focus sealed tube | 6822 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.051 |
ω scans | θmax = 29.0°, θmin = 1.6° |
Absorption correction: multi-scan APEX2 (Bruker, 2005) | h = −13→13 |
Tmin = 0.500, Tmax = 0.561 | k = −25→25 |
35493 measured reflections | l = −24→24 |
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.062 | Hydrogen site location: mixed |
wR(F2) = 0.185 | H-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 parameters | Δρmax = 3.32 e Å−3 |
0 restraints | Δρmin = −3.91 e Å−3 |
C21H25ErN3Na3O20·3.5(H2O) | V = 3270.7 (5) Å3 |
Mr = 938.73 | Z = 4 |
Monoclinic, P21/c | Mo Kα radiation |
a = 9.6488 (8) Å | µ = 2.71 mm−1 |
b = 18.9547 (15) Å | T = 100 K |
c = 17.8915 (14) Å | 0.26 × 0.26 × 0.22 mm |
β = 91.735 (1)° |
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 = 0.561 | Rint = 0.051 |
35493 measured reflections |
R[F2 > 2σ(F2)] = 0.062 | 0 restraints |
wR(F2) = 0.185 | H-atom parameters constrained |
S = 1.02 | w = 1/[σ2(Fo2) + (0.120P)2 + 11.P] where P = (Fo2 + 2Fc2)/3 |
8629 reflections | Δρmax = 3.32 e Å−3 |
443 parameters | Δρmin = −3.91 e Å−3 |
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. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Er1 | 0.44976 (3) | 0.280125 (16) | 0.393431 (16) | 0.01887 (11) | |
O1 | 0.6402 (5) | 0.3608 (3) | 0.3970 (3) | 0.0222 (10) | |
O2 | 0.7867 (5) | 0.4328 (3) | 0.4581 (3) | 0.0224 (10) | |
O3 | 0.2804 (5) | 0.2587 (3) | 0.4843 (3) | 0.0240 (10) | |
O4 | 0.1608 (5) | 0.2940 (3) | 0.5832 (3) | 0.0234 (10) | |
O5 | 0.6061 (6) | 0.2149 (3) | 0.4696 (3) | 0.0267 (11) | |
O6 | 0.7021 (8) | 0.1121 (4) | 0.5052 (4) | 0.0546 (19) | |
O7 | 0.2437 (6) | 0.2425 (3) | 0.3277 (3) | 0.0300 (11) | |
O8 | 0.1159 (7) | 0.1583 (4) | 0.2705 (4) | 0.0535 (19) | |
O9 | 0.6063 (5) | 0.2293 (3) | 0.3101 (3) | 0.0224 (8) | |
O10 | 0.6815 (6) | 0.2045 (3) | 0.1955 (3) | 0.0282 (11) | |
O11 | 0.3070 (5) | 0.3820 (3) | 0.3754 (3) | 0.0244 (10) | |
O12 | 0.1823 (8) | 0.4504 (4) | 0.3004 (4) | 0.060 (2) | |
N1 | 0.4719 (6) | 0.3524 (3) | 0.5082 (3) | 0.0206 (11) | |
N2 | 0.4154 (7) | 0.1519 (3) | 0.3874 (3) | 0.0272 (13) | |
N3 | 0.4419 (6) | 0.3260 (3) | 0.2650 (3) | 0.0191 (11) | |
C1 | 0.5782 (6) | 0.3983 (4) | 0.5165 (4) | 0.0193 (12) | |
C2 | 0.5896 (8) | 0.4420 (4) | 0.5785 (4) | 0.0264 (14) | |
H2A | 0.6652 | 0.4738 | 0.5845 | 0.032* | |
C3 | 0.4876 (8) | 0.4382 (4) | 0.6319 (4) | 0.0301 (16) | |
H3A | 0.4921 | 0.4680 | 0.6745 | 0.036* | |
C4 | 0.3808 (7) | 0.3911 (4) | 0.6225 (4) | 0.0239 (14) | |
H4A | 0.3112 | 0.3875 | 0.6587 | 0.029* | |
C5 | 0.3757 (7) | 0.3488 (4) | 0.5594 (4) | 0.0209 (13) | |
C6 | 0.6768 (6) | 0.3972 (4) | 0.4528 (4) | 0.0193 (12) | |
C7 | 0.2627 (7) | 0.2964 (4) | 0.5423 (4) | 0.0204 (13) | |
C8 | 0.5115 (8) | 0.1097 (4) | 0.4191 (4) | 0.0299 (16) | |
C9 | 0.5145 (10) | 0.0369 (5) | 0.4070 (6) | 0.043 (2) | |
H9A | 0.5829 | 0.0074 | 0.4302 | 0.052* | |
C10 | 0.4096 (10) | 0.0099 (5) | 0.3583 (6) | 0.047 (2) | |
H10A | 0.4062 | −0.0393 | 0.3481 | 0.056* | |
C11 | 0.3121 (9) | 0.0539 (5) | 0.3256 (5) | 0.041 (2) | |
H11A | 0.2414 | 0.0357 | 0.2929 | 0.050* | |
C12 | 0.3191 (8) | 0.1251 (5) | 0.3412 (4) | 0.0320 (17) | |
C13 | 0.6171 (9) | 0.1468 (5) | 0.4688 (5) | 0.0352 (18) | |
C14 | 0.2178 (8) | 0.1780 (5) | 0.3108 (4) | 0.0335 (18) | |
C15 | 0.5094 (7) | 0.2936 (4) | 0.2111 (4) | 0.0224 (8) | |
C16 | 0.4848 (7) | 0.3077 (4) | 0.1356 (4) | 0.0216 (13) | |
H16A | 0.5357 | 0.2842 | 0.0984 | 0.026* | |
C17 | 0.3844 (7) | 0.3567 (4) | 0.1162 (4) | 0.0254 (14) | |
H17A | 0.3644 | 0.3669 | 0.0651 | 0.030* | |
C18 | 0.3119 (7) | 0.3913 (4) | 0.1720 (4) | 0.0241 (14) | |
H18A | 0.2426 | 0.4254 | 0.1599 | 0.029* | |
C19 | 0.3454 (7) | 0.3740 (4) | 0.2459 (4) | 0.0215 (13) | |
C20 | 0.6089 (7) | 0.2383 (4) | 0.2397 (4) | 0.0194 (12) | |
C21 | 0.2690 (8) | 0.4036 (4) | 0.3111 (4) | 0.0294 (16) | |
Na1 | 0.9659 (3) | 0.44832 (15) | 0.36749 (16) | 0.0252 (6) | |
Na2 | 0.9724 (3) | 0.36516 (15) | 0.52986 (17) | 0.0261 (6) | |
Na3A | 1.0015 (6) | 0.2001 (3) | 0.6030 (3) | 0.0488 (8) | 0.747 (11) |
Na3B | 0.9313 (17) | 0.1704 (9) | 0.5799 (9) | 0.0488 (8) | 0.25 |
O1W | 0.8088 (8) | 0.4035 (4) | 0.2787 (4) | 0.057 (2) | |
H1 | 0.7442 | 0.4120 | 0.3088 | 0.085* | |
H2 | 0.7838 | 0.4222 | 0.2373 | 0.085* | |
O2W | 0.9954 (6) | 0.5751 (3) | 0.3513 (3) | 0.0320 (12) | |
H3 | 1.0745 | 0.5946 | 0.3487 | 0.048* | |
H4 | 0.9423 | 0.6107 | 0.3540 | 0.048* | |
O3W | 1.0080 (5) | 0.3225 (3) | 0.4044 (3) | 0.0302 (12) | |
H5 | 0.9572 | 0.2868 | 0.3948 | 0.045* | |
H6 | 1.0864 | 0.3109 | 0.3877 | 0.045* | |
O4W | 1.1272 (5) | 0.4434 (2) | 0.4748 (3) | 0.0221 (10) | |
H7 | 1.1989 | 0.4258 | 0.4557 | 0.033* | |
H8 | 1.1581 | 0.4807 | 0.4959 | 0.033* | |
O5W | 0.8149 (8) | 0.2771 (3) | 0.5613 (4) | 0.0488 (8) | |
H9 | 0.7750 | 0.2906 | 0.6005 | 0.073* | |
H10 | 0.7528 | 0.2575 | 0.5338 | 0.073* | |
O6W | 1.0710 (7) | 0.1562 (4) | 0.4831 (4) | 0.0488 (8) | |
H11 | 1.1349 | 0.1871 | 0.4836 | 0.073* | |
H12 | 1.0157 | 0.1686 | 0.4476 | 0.073* | |
O7W | 1.0158 (7) | 0.2053 (4) | 0.7164 (4) | 0.0488 (8) | |
H13 | 0.9582 | 0.1883 | 0.7466 | 0.073* | |
H14 | 1.0392 | 0.2445 | 0.7361 | 0.073* | |
O8W | 0.8600 (7) | 0.1045 (4) | 0.6314 (4) | 0.0488 (8) | |
H15 | 0.9171 | 0.0727 | 0.6192 | 0.073* | |
H16 | 0.7818 | 0.0865 | 0.6193 | 0.073* | |
O9W | −0.1185 (6) | 0.1989 (4) | 0.3618 (4) | 0.0463 (16) | |
H17 | −0.0661 | 0.1858 | 0.3270 | 0.069* | |
H18 | −0.1978 | 0.2062 | 0.3413 | 0.069* | |
O10W | 0.8050 (10) | 0.0821 (4) | 0.2545 (5) | 0.079 (3) | |
H19 | 0.7922 | 0.1249 | 0.2418 | 0.119* | |
H20 | 0.7353 | 0.0597 | 0.2366 | 0.119* | |
O11W | 0.8076 (9) | −0.0268 (5) | 0.4809 (6) | 0.076 (3) | |
H21 | 0.7598 | −0.0160 | 0.5183 | 0.115* | |
H22 | 0.8452 | −0.0662 | 0.4920 | 0.115* | |
O12W | 1.0072 (12) | −0.0241 (7) | 0.6231 (7) | 0.041 (3) | 0.50 |
H23 | 1.0080 | −0.0228 | 0.6706 | 0.062* | 0.50 |
H24 | 1.0889 | −0.0373 | 0.6133 | 0.062* | 0.50 |
U11 | U22 | U33 | U12 | U13 | U23 | |
Er1 | 0.01766 (16) | 0.02406 (17) | 0.01517 (16) | −0.00082 (11) | 0.00502 (10) | −0.00191 (11) |
O1 | 0.025 (2) | 0.026 (2) | 0.017 (2) | −0.0029 (19) | 0.0091 (18) | −0.0042 (18) |
O2 | 0.020 (2) | 0.028 (3) | 0.020 (2) | −0.0010 (19) | 0.0069 (18) | −0.004 (2) |
O3 | 0.021 (2) | 0.033 (3) | 0.018 (2) | −0.002 (2) | 0.0062 (18) | −0.004 (2) |
O4 | 0.019 (2) | 0.032 (3) | 0.019 (2) | −0.0003 (19) | 0.0047 (18) | 0.004 (2) |
O5 | 0.027 (3) | 0.035 (3) | 0.018 (2) | 0.005 (2) | 0.0053 (19) | 0.001 (2) |
O6 | 0.065 (5) | 0.058 (4) | 0.040 (4) | 0.029 (4) | −0.011 (3) | 0.005 (3) |
O7 | 0.033 (3) | 0.035 (3) | 0.022 (3) | −0.011 (2) | 0.001 (2) | 0.002 (2) |
O8 | 0.038 (3) | 0.086 (5) | 0.036 (3) | −0.019 (3) | −0.002 (3) | −0.023 (4) |
O9 | 0.0140 (16) | 0.034 (2) | 0.0193 (19) | 0.0076 (15) | −0.0019 (14) | 0.0009 (16) |
O10 | 0.031 (3) | 0.032 (3) | 0.022 (2) | 0.008 (2) | 0.012 (2) | −0.005 (2) |
O11 | 0.021 (2) | 0.029 (3) | 0.023 (2) | 0.0031 (19) | 0.0091 (19) | −0.005 (2) |
O12 | 0.069 (5) | 0.069 (5) | 0.043 (4) | 0.049 (4) | 0.031 (3) | 0.029 (4) |
N1 | 0.019 (3) | 0.024 (3) | 0.019 (3) | 0.001 (2) | 0.004 (2) | −0.002 (2) |
N2 | 0.030 (3) | 0.027 (3) | 0.025 (3) | −0.003 (2) | 0.008 (2) | −0.001 (2) |
N3 | 0.020 (3) | 0.019 (3) | 0.018 (3) | 0.002 (2) | 0.006 (2) | 0.000 (2) |
C1 | 0.016 (3) | 0.026 (3) | 0.017 (3) | 0.001 (2) | 0.008 (2) | −0.002 (3) |
C2 | 0.028 (3) | 0.029 (4) | 0.023 (3) | 0.000 (3) | 0.007 (3) | −0.004 (3) |
C3 | 0.030 (4) | 0.038 (4) | 0.023 (3) | −0.003 (3) | 0.007 (3) | −0.008 (3) |
C4 | 0.028 (3) | 0.031 (4) | 0.013 (3) | 0.002 (3) | 0.006 (2) | −0.001 (3) |
C5 | 0.021 (3) | 0.027 (3) | 0.015 (3) | 0.000 (3) | 0.003 (2) | −0.003 (3) |
C6 | 0.015 (3) | 0.026 (3) | 0.017 (3) | 0.000 (2) | 0.004 (2) | 0.003 (3) |
C7 | 0.015 (3) | 0.025 (3) | 0.021 (3) | 0.000 (2) | 0.005 (2) | −0.001 (3) |
C8 | 0.038 (4) | 0.027 (4) | 0.025 (4) | −0.001 (3) | 0.010 (3) | 0.002 (3) |
C9 | 0.046 (5) | 0.028 (4) | 0.057 (6) | 0.001 (4) | 0.023 (4) | 0.004 (4) |
C10 | 0.045 (5) | 0.026 (4) | 0.070 (7) | −0.005 (4) | 0.019 (5) | −0.006 (4) |
C11 | 0.039 (5) | 0.040 (5) | 0.045 (5) | −0.018 (4) | 0.021 (4) | −0.011 (4) |
C12 | 0.027 (4) | 0.042 (4) | 0.028 (4) | −0.009 (3) | 0.015 (3) | −0.004 (3) |
C13 | 0.039 (4) | 0.041 (5) | 0.026 (4) | 0.007 (4) | 0.005 (3) | 0.003 (3) |
C14 | 0.028 (4) | 0.050 (5) | 0.023 (4) | −0.012 (3) | 0.009 (3) | −0.007 (3) |
C15 | 0.0140 (16) | 0.034 (2) | 0.0193 (19) | 0.0076 (15) | −0.0019 (14) | 0.0009 (16) |
C16 | 0.022 (3) | 0.026 (3) | 0.016 (3) | 0.002 (3) | 0.005 (2) | 0.002 (3) |
C17 | 0.025 (3) | 0.030 (4) | 0.021 (3) | 0.006 (3) | 0.000 (3) | 0.003 (3) |
C18 | 0.020 (3) | 0.030 (4) | 0.023 (3) | 0.005 (3) | 0.007 (3) | 0.007 (3) |
C19 | 0.019 (3) | 0.020 (3) | 0.026 (3) | 0.003 (2) | 0.010 (2) | −0.001 (3) |
C20 | 0.018 (3) | 0.023 (3) | 0.018 (3) | −0.001 (2) | 0.002 (2) | −0.002 (2) |
C21 | 0.033 (4) | 0.026 (4) | 0.031 (4) | 0.008 (3) | 0.020 (3) | 0.003 (3) |
Na1 | 0.0283 (14) | 0.0271 (15) | 0.0207 (13) | 0.0040 (11) | 0.0079 (11) | −0.0019 (11) |
Na2 | 0.0204 (13) | 0.0267 (14) | 0.0316 (15) | −0.0013 (11) | 0.0059 (11) | 0.0059 (12) |
Na3A | 0.0494 (16) | 0.0507 (17) | 0.0471 (17) | −0.0122 (13) | 0.0131 (13) | 0.0055 (13) |
Na3B | 0.0494 (16) | 0.0507 (17) | 0.0471 (17) | −0.0122 (13) | 0.0131 (13) | 0.0055 (13) |
O1W | 0.059 (4) | 0.086 (6) | 0.025 (3) | −0.017 (4) | 0.011 (3) | 0.008 (3) |
O2W | 0.034 (3) | 0.029 (3) | 0.033 (3) | −0.004 (2) | 0.003 (2) | 0.004 (2) |
O3W | 0.026 (3) | 0.020 (2) | 0.044 (3) | 0.006 (2) | 0.003 (2) | −0.004 (2) |
O4W | 0.022 (2) | 0.019 (2) | 0.026 (2) | −0.0012 (17) | 0.0112 (19) | −0.0041 (19) |
O5W | 0.0494 (16) | 0.0507 (17) | 0.0471 (17) | −0.0122 (13) | 0.0131 (13) | 0.0055 (13) |
O6W | 0.0494 (16) | 0.0507 (17) | 0.0471 (17) | −0.0122 (13) | 0.0131 (13) | 0.0055 (13) |
O7W | 0.0494 (16) | 0.0507 (17) | 0.0471 (17) | −0.0122 (13) | 0.0131 (13) | 0.0055 (13) |
O8W | 0.0494 (16) | 0.0507 (17) | 0.0471 (17) | −0.0122 (13) | 0.0131 (13) | 0.0055 (13) |
O9W | 0.030 (3) | 0.053 (4) | 0.056 (4) | −0.001 (3) | 0.001 (3) | −0.004 (3) |
O10W | 0.108 (7) | 0.046 (5) | 0.086 (6) | 0.025 (5) | 0.041 (6) | 0.013 (4) |
O11W | 0.056 (5) | 0.063 (5) | 0.111 (8) | 0.013 (4) | 0.004 (5) | −0.014 (5) |
O12W | 0.032 (6) | 0.058 (8) | 0.033 (6) | −0.010 (6) | 0.003 (5) | 0.002 (6) |
Er1—O5 | 2.353 (5) | Na1—O1W | 2.323 (8) |
Er1—O9 | 2.360 (5) | Na1—O4W | 2.437 (6) |
Er1—O3 | 2.375 (5) | Na1—O2W | 2.438 (6) |
Er1—O11 | 2.388 (5) | Na1—O12ii | 2.440 (7) |
Er1—O7 | 2.388 (5) | Na1—O3W | 2.505 (6) |
Er1—O1 | 2.390 (5) | Na1—Na2 | 3.304 (4) |
Er1—N2 | 2.456 (6) | Na1—Na2iii | 4.020 (4) |
Er1—N3 | 2.456 (5) | Na1—H1 | 2.4526 |
Er1—N1 | 2.472 (6) | Na2—O5W | 2.337 (7) |
O1—C6 | 1.255 (8) | Na2—O4W | 2.343 (5) |
O2—C6 | 1.258 (8) | Na2—O2Wiii | 2.421 (6) |
O2—Na1 | 2.423 (5) | Na2—O3W | 2.421 (6) |
O2—Na2 | 2.523 (6) | Na2—O4ii | 2.436 (6) |
O3—C7 | 1.276 (8) | Na2—C7ii | 3.091 (7) |
O4—C7 | 1.244 (8) | Na2—Na3A | 3.399 (6) |
O4—Na3Ai | 2.384 (7) | Na2—Na3B | 3.822 (16) |
O4—Na2i | 2.436 (6) | Na2—Na1iii | 4.020 (4) |
O5—C13 | 1.295 (10) | Na3A—Na3B | 0.965 (16) |
O6—C13 | 1.224 (10) | Na3A—O7W | 2.032 (9) |
O6—Na3B | 2.778 (19) | Na3A—O8W | 2.335 (8) |
O7—C14 | 1.282 (10) | Na3A—O4ii | 2.384 (7) |
O8—C14 | 1.258 (10) | Na3A—O6W | 2.415 (9) |
O9—C20 | 1.272 (8) | Na3A—O5W | 2.418 (10) |
O10—C20 | 1.248 (8) | Na3A—H11 | 2.5387 |
O11—C21 | 1.265 (9) | Na3A—H13 | 2.6252 |
O12—C21 | 1.230 (9) | Na3A—H14 | 2.5417 |
O12—Na1i | 2.440 (7) | Na3A—H15 | 2.5681 |
N1—C5 | 1.326 (8) | Na3B—O8W | 1.710 (16) |
N1—C1 | 1.349 (9) | Na3B—O6W | 2.243 (16) |
N2—C12 | 1.325 (10) | Na3B—O5W | 2.333 (18) |
N2—C8 | 1.337 (10) | Na3B—O7W | 2.637 (19) |
N3—C15 | 1.331 (8) | Na3B—H10 | 2.5080 |
N3—C19 | 1.338 (9) | Na3B—H11 | 2.6698 |
C1—C2 | 1.387 (10) | Na3B—H12 | 2.5256 |
C1—C6 | 1.507 (8) | Na3B—H15 | 1.9868 |
C2—C3 | 1.393 (10) | Na3B—H16 | 2.2740 |
C2—H2A | 0.9500 | O1W—H1 | 0.8500 |
C3—C4 | 1.370 (10) | O1W—H2 | 0.8500 |
C3—H3A | 0.9500 | O2W—Na2iii | 2.421 (6) |
C4—C5 | 1.383 (9) | O2W—H3 | 0.8500 |
C4—H4A | 0.9500 | O2W—H4 | 0.8501 |
C5—C7 | 1.500 (9) | O3W—H5 | 0.8500 |
C7—Na2i | 3.091 (7) | O3W—H6 | 0.8500 |
C8—C9 | 1.398 (11) | O4W—H7 | 0.8500 |
C8—C13 | 1.507 (12) | O4W—H8 | 0.8500 |
C9—C10 | 1.412 (15) | O5W—H9 | 0.8499 |
C9—H9A | 0.9500 | O5W—H10 | 0.8499 |
C10—C11 | 1.376 (14) | O6W—H11 | 0.8500 |
C10—H10A | 0.9500 | O6W—H12 | 0.8501 |
C11—C12 | 1.378 (12) | O7W—H13 | 0.8502 |
C11—H11A | 0.9500 | O7W—H14 | 0.8499 |
C12—C14 | 1.492 (13) | O8W—H15 | 0.8500 |
C15—C16 | 1.389 (9) | O8W—H16 | 0.8500 |
C15—C20 | 1.501 (9) | O9W—H17 | 0.8500 |
C16—C17 | 1.380 (10) | O9W—H18 | 0.8500 |
C16—H16A | 0.9500 | O10W—H19 | 0.8499 |
C17—C18 | 1.399 (10) | O10W—H20 | 0.8500 |
C17—H17A | 0.9500 | O11W—H21 | 0.8500 |
C18—C19 | 1.391 (10) | O11W—H22 | 0.8499 |
C18—H18A | 0.9500 | O12W—H23 | 0.8500 |
C19—C21 | 1.508 (9) | O12W—H24 | 0.8500 |
O5—Er1—O9 | 74.94 (17) | O4ii—Na2—Na3A | 44.54 (16) |
O5—Er1—O3 | 87.48 (18) | O2—Na2—Na3A | 135.46 (18) |
O9—Er1—O3 | 146.07 (18) | C7ii—Na2—Na3A | 61.31 (17) |
O5—Er1—O11 | 149.34 (17) | Na1—Na2—Na3A | 140.95 (15) |
O9—Er1—O11 | 128.48 (17) | O5W—Na2—Na3B | 35.0 (3) |
O3—Er1—O11 | 79.90 (17) | O4W—Na2—Na3B | 141.4 (3) |
O5—Er1—O7 | 129.62 (19) | O2Wiii—Na2—Na3B | 104.9 (3) |
O9—Er1—O7 | 96.12 (18) | O3W—Na2—Na3B | 85.0 (3) |
O3—Er1—O7 | 72.89 (18) | O4ii—Na2—Na3B | 56.9 (3) |
O11—Er1—O7 | 72.93 (19) | O2—Na2—Na3B | 122.2 (3) |
O5—Er1—O1 | 80.91 (18) | C7ii—Na2—Na3B | 71.1 (3) |
O9—Er1—O1 | 76.79 (17) | Na1—Na2—Na3B | 131.9 (3) |
O3—Er1—O1 | 129.48 (16) | Na3A—Na2—Na3B | 13.8 (3) |
O11—Er1—O1 | 85.77 (17) | O5W—Na2—Na1iii | 127.3 (2) |
O7—Er1—O1 | 146.33 (18) | O4W—Na2—Na1iii | 63.10 (14) |
O5—Er1—N2 | 65.7 (2) | O2Wiii—Na2—Na1iii | 34.31 (14) |
O9—Er1—N2 | 69.90 (19) | O3W—Na2—Na1iii | 134.00 (17) |
O3—Er1—N2 | 76.46 (19) | O4ii—Na2—Na1iii | 102.12 (16) |
O11—Er1—N2 | 135.87 (19) | O2—Na2—Na1iii | 83.03 (14) |
O7—Er1—N2 | 64.7 (2) | C7ii—Na2—Na1iii | 102.52 (15) |
O1—Er1—N2 | 137.51 (19) | Na1—Na2—Na1iii | 88.90 (9) |
O5—Er1—N3 | 136.81 (18) | Na3A—Na2—Na1iii | 128.62 (14) |
O9—Er1—N3 | 63.61 (17) | Na3B—Na2—Na1iii | 139.2 (3) |
O3—Er1—N3 | 134.31 (18) | Na3B—Na3A—O7W | 118.8 (10) |
O11—Er1—N3 | 65.54 (17) | Na3B—Na3A—O8W | 39.9 (10) |
O7—Er1—N3 | 69.10 (18) | O7W—Na3A—O8W | 80.9 (3) |
O1—Er1—N3 | 78.49 (17) | Na3B—Na3A—O4ii | 145.0 (10) |
N2—Er1—N3 | 108.0 (2) | O7W—Na3A—O4ii | 95.0 (3) |
O5—Er1—N1 | 76.84 (18) | O8W—Na3A—O4ii | 174.6 (4) |
O9—Er1—N1 | 135.23 (17) | Na3B—Na3A—O6W | 68.1 (10) |
O3—Er1—N1 | 64.55 (18) | O7W—Na3A—O6W | 153.0 (4) |
O11—Er1—N1 | 72.51 (18) | O8W—Na3A—O6W | 96.1 (3) |
O7—Er1—N1 | 128.62 (19) | O4ii—Na3A—O6W | 85.9 (3) |
O1—Er1—N1 | 64.93 (17) | Na3B—Na3A—O5W | 73.4 (11) |
N2—Er1—N1 | 126.4 (2) | O7W—Na3A—O5W | 107.9 (4) |
N3—Er1—N1 | 125.49 (19) | O8W—Na3A—O5W | 95.8 (3) |
C6—O1—Er1 | 124.8 (4) | O4ii—Na3A—O5W | 88.9 (3) |
C6—O2—Na1 | 129.1 (4) | O6W—Na3A—O5W | 99.1 (3) |
C6—O2—Na2 | 110.5 (4) | Na3B—Na3A—Na2 | 108.9 (11) |
Na1—O2—Na2 | 83.79 (17) | O7W—Na3A—Na2 | 110.0 (3) |
C7—O3—Er1 | 125.0 (4) | O8W—Na3A—Na2 | 139.1 (3) |
C7—O4—Na3Ai | 129.7 (5) | O4ii—Na3A—Na2 | 45.77 (16) |
C7—O4—Na2i | 110.1 (4) | O6W—Na3A—Na2 | 89.8 (2) |
Na3Ai—O4—Na2i | 89.7 (2) | O5W—Na3A—Na2 | 43.42 (18) |
C13—O5—Er1 | 124.7 (5) | Na3B—Na3A—H11 | 87.1 |
C13—O6—Na3B | 123.6 (7) | O7W—Na3A—H11 | 145.5 |
C14—O7—Er1 | 123.7 (5) | O8W—Na3A—H11 | 115.0 |
C20—O9—Er1 | 127.1 (4) | O4ii—Na3A—H11 | 66.6 |
C21—O11—Er1 | 122.4 (4) | O6W—Na3A—H11 | 19.6 |
C21—O12—Na1i | 120.0 (5) | O5W—Na3A—H11 | 101.0 |
C5—N1—C1 | 120.2 (6) | Na2—Na3A—H11 | 78.7 |
C5—N1—Er1 | 120.1 (4) | Na3B—Na3A—H13 | 103.8 |
C1—N1—Er1 | 119.6 (4) | O7W—Na3A—H13 | 15.2 |
C12—N2—C8 | 120.0 (7) | O8W—Na3A—H13 | 67.0 |
C12—N2—Er1 | 119.9 (5) | O4ii—Na3A—H13 | 109.4 |
C8—N2—Er1 | 118.8 (5) | O6W—Na3A—H13 | 153.7 |
C15—N3—C19 | 118.8 (6) | O5W—Na3A—H13 | 102.4 |
C15—N3—Er1 | 120.8 (4) | Na2—Na3A—H13 | 116.2 |
C19—N3—Er1 | 118.8 (4) | H11—Na3A—H13 | 156.2 |
N1—C1—C2 | 121.0 (6) | Na3B—Na3A—H14 | 132.4 |
N1—C1—C6 | 113.8 (6) | O7W—Na3A—H14 | 17.2 |
C2—C1—C6 | 125.2 (6) | O8W—Na3A—H14 | 96.9 |
C1—C2—C3 | 118.5 (7) | O4ii—Na3A—H14 | 79.5 |
C1—C2—H2A | 120.7 | O6W—Na3A—H14 | 155.6 |
C3—C2—H2A | 120.7 | O5W—Na3A—H14 | 100.0 |
C4—C3—C2 | 119.6 (7) | Na2—Na3A—H14 | 93.7 |
C4—C3—H3A | 120.2 | H11—Na3A—H14 | 139.4 |
C2—C3—H3A | 120.2 | H13—Na3A—H14 | 29.9 |
C3—C4—C5 | 119.0 (6) | Na3B—Na3A—H15 | 43.8 |
C3—C4—H4A | 120.5 | O7W—Na3A—H15 | 86.8 |
C5—C4—H4A | 120.5 | O8W—Na3A—H15 | 19.2 |
N1—C5—C4 | 121.7 (6) | O4ii—Na3A—H15 | 157.9 |
N1—C5—C7 | 114.4 (6) | O6W—Na3A—H15 | 82.7 |
C4—C5—C7 | 123.9 (6) | O5W—Na3A—H15 | 111.5 |
O1—C6—O2 | 124.8 (6) | Na2—Na3A—H15 | 152.4 |
O1—C6—C1 | 116.1 (6) | H11—Na3A—H15 | 100.0 |
O2—C6—C1 | 119.1 (6) | H13—Na3A—H15 | 75.4 |
O4—C7—O3 | 125.8 (6) | H14—Na3A—H15 | 104.0 |
O4—C7—C5 | 119.1 (6) | Na3A—Na3B—O8W | 118.9 (14) |
O3—C7—C5 | 115.0 (6) | Na3A—Na3B—O6W | 88.3 (10) |
O4—C7—Na2i | 47.7 (3) | O8W—Na3B—O6W | 126.2 (9) |
O3—C7—Na2i | 108.7 (4) | Na3A—Na3B—O5W | 83.3 (11) |
C5—C7—Na2i | 112.7 (4) | O8W—Na3B—O5W | 120.7 (8) |
N2—C8—C9 | 122.8 (8) | O6W—Na3B—O5W | 107.0 (7) |
N2—C8—C13 | 114.9 (7) | Na3A—Na3B—O7W | 42.5 (8) |
C9—C8—C13 | 122.3 (8) | O8W—Na3B—O7W | 78.5 (7) |
C8—C9—C10 | 115.8 (9) | O6W—Na3B—O7W | 124.7 (7) |
C8—C9—H9A | 122.1 | O5W—Na3B—O7W | 92.8 (6) |
C10—C9—H9A | 122.1 | Na3A—Na3B—O6 | 167.7 (14) |
C11—C10—C9 | 120.7 (8) | O8W—Na3B—O6 | 69.0 (6) |
C11—C10—H10A | 119.6 | O6W—Na3B—O6 | 94.0 (6) |
C9—C10—H10A | 119.6 | O5W—Na3B—O6 | 84.5 (6) |
C10—C11—C12 | 118.6 (9) | O7W—Na3B—O6 | 139.9 (6) |
C10—C11—H11A | 120.7 | Na3A—Na3B—Na2 | 57.3 (9) |
C12—C11—H11A | 120.7 | O8W—Na3B—Na2 | 151.4 (8) |
N2—C12—C11 | 122.0 (9) | O6W—Na3B—Na2 | 82.3 (5) |
N2—C12—C14 | 114.1 (7) | O5W—Na3B—Na2 | 35.1 (3) |
C11—C12—C14 | 123.8 (8) | O7W—Na3B—Na2 | 86.7 (5) |
O6—C13—O5 | 125.7 (9) | O6—Na3B—Na2 | 111.0 (5) |
O6—C13—C8 | 119.6 (8) | Na3A—Na3B—H10 | 102.9 |
O5—C13—C8 | 114.6 (7) | O8W—Na3B—H10 | 112.0 |
O8—C14—O7 | 124.2 (9) | O6W—Na3B—H10 | 104.4 |
O8—C14—C12 | 120.1 (8) | O5W—Na3B—H10 | 19.8 |
O7—C14—C12 | 115.7 (7) | O7W—Na3B—H10 | 109.3 |
N3—C15—C16 | 122.8 (6) | O6—Na3B—H10 | 64.8 |
N3—C15—C20 | 113.4 (6) | Na2—Na3B—H10 | 50.4 |
C16—C15—C20 | 123.7 (6) | Na3A—Na3B—H11 | 71.7 |
C17—C16—C15 | 118.2 (6) | O8W—Na3B—H11 | 138.7 |
C17—C16—H16A | 120.9 | O6W—Na3B—H11 | 17.3 |
C15—C16—H16A | 120.9 | O5W—Na3B—H11 | 99.5 |
C16—C17—C18 | 119.9 (6) | O7W—Na3B—H11 | 110.8 |
C16—C17—H17A | 120.0 | O6—Na3B—H11 | 109.1 |
C18—C17—H17A | 120.0 | Na2—Na3B—H11 | 69.6 |
C19—C18—C17 | 117.4 (6) | H10—Na3B—H11 | 102.8 |
C19—C18—H18A | 121.3 | Na3A—Na3B—H12 | 99.6 |
C17—C18—H18A | 121.3 | O8W—Na3B—H12 | 130.0 |
N3—C19—C18 | 122.9 (6) | O6W—Na3B—H12 | 19.4 |
N3—C19—C21 | 114.1 (6) | O5W—Na3B—H12 | 92.6 |
C18—C19—C21 | 122.9 (6) | O7W—Na3B—H12 | 140.5 |
O10—C20—O9 | 126.0 (6) | O6—Na3B—H12 | 79.6 |
O10—C20—C15 | 120.5 (6) | Na2—Na3B—H12 | 75.8 |
O9—C20—C15 | 113.5 (6) | H10—Na3B—H12 | 86.5 |
O12—C21—O11 | 123.6 (7) | H11—Na3B—H12 | 29.9 |
O12—C21—C19 | 119.6 (7) | Na3A—Na3B—H15 | 116.6 |
O11—C21—C19 | 116.6 (6) | O8W—Na3B—H15 | 25.2 |
O1W—Na1—O2 | 87.1 (2) | O6W—Na3B—H15 | 102.2 |
O1W—Na1—O4W | 155.9 (3) | O5W—Na3B—H15 | 145.1 |
O2—Na1—O4W | 85.40 (18) | O7W—Na3B—H15 | 85.9 |
O1W—Na1—O2W | 110.8 (3) | O6—Na3B—H15 | 74.8 |
O2—Na1—O2W | 106.7 (2) | Na2—Na3B—H15 | 172.6 |
O4W—Na1—O2W | 93.3 (2) | H10—Na3B—H15 | 132.5 |
O1W—Na1—O12ii | 102.7 (3) | H11—Na3B—H15 | 113.5 |
O2—Na1—O12ii | 165.8 (2) | H12—Na3B—H15 | 110.3 |
O4W—Na1—O12ii | 81.5 (2) | Na3A—Na3B—H16 | 136.0 |
O2W—Na1—O12ii | 79.7 (2) | O8W—Na3B—H16 | 18.6 |
O1W—Na1—O3W | 85.9 (3) | O6W—Na3B—H16 | 123.9 |
O2—Na1—O3W | 79.73 (19) | O5W—Na3B—H16 | 110.1 |
O4W—Na1—O3W | 70.23 (18) | O7W—Na3B—H16 | 93.9 |
O2W—Na1—O3W | 162.1 (2) | O6—Na3B—H16 | 50.8 |
O12ii—Na1—O3W | 90.6 (2) | Na2—Na3B—H16 | 145.0 |
O1W—Na1—Na2 | 114.9 (2) | H10—Na3B—H16 | 97.3 |
O2—Na1—Na2 | 49.39 (14) | H11—Na3B—H16 | 140.3 |
O4W—Na1—Na2 | 45.10 (13) | H12—Na3B—H16 | 120.5 |
O2W—Na1—Na2 | 125.13 (18) | H15—Na3B—H16 | 35.6 |
O12ii—Na1—Na2 | 116.50 (19) | Na1—O1W—H1 | 88.5 |
O3W—Na1—Na2 | 46.80 (15) | Na1—O1W—H2 | 127.4 |
O1W—Na1—Na2iii | 135.9 (2) | H1—O1W—H2 | 106.2 |
O2—Na1—Na2iii | 84.25 (14) | Na2iii—O2W—Na1 | 111.7 (2) |
O4W—Na1—Na2iii | 65.87 (13) | Na2iii—O2W—H3 | 75.7 |
O2W—Na1—Na2iii | 34.03 (14) | Na1—O2W—H3 | 122.8 |
O12ii—Na1—Na2iii | 95.4 (2) | Na2iii—O2W—H4 | 68.9 |
O3W—Na1—Na2iii | 134.16 (17) | Na1—O2W—H4 | 134.7 |
Na2—Na1—Na2iii | 91.10 (9) | H3—O2W—H4 | 101.7 |
O1W—Na1—H1 | 20.3 | Na2—O3W—Na1 | 84.23 (18) |
O2—Na1—H1 | 67.8 | Na2—O3W—H5 | 110.8 |
O4W—Na1—H1 | 148.7 | Na1—O3W—H5 | 128.1 |
O2W—Na1—H1 | 109.2 | Na2—O3W—H6 | 124.3 |
O12ii—Na1—H1 | 122.8 | Na1—O3W—H6 | 106.9 |
O3W—Na1—H1 | 88.7 | H5—O3W—H6 | 103.8 |
Na2—Na1—H1 | 103.6 | Na2—O4W—Na1 | 87.44 (18) |
Na2iii—Na1—H1 | 123.9 | Na2—O4W—H7 | 117.2 |
O5W—Na2—O4W | 168.7 (3) | Na1—O4W—H7 | 101.9 |
O5W—Na2—O2Wiii | 100.9 (3) | Na2—O4W—H8 | 124.0 |
O4W—Na2—O2Wiii | 90.4 (2) | Na1—O4W—H8 | 121.7 |
O5W—Na2—O3W | 95.5 (3) | H7—O4W—H8 | 103.1 |
O4W—Na2—O3W | 73.27 (19) | Na3B—O5W—Na2 | 109.9 (5) |
O2Wiii—Na2—O3W | 162.4 (2) | Na2—O5W—Na3A | 91.2 (3) |
O5W—Na2—O4ii | 89.6 (2) | Na3B—O5W—H9 | 111.8 |
O4W—Na2—O4ii | 92.18 (19) | Na2—O5W—H9 | 107.4 |
O2Wiii—Na2—O4ii | 80.8 (2) | Na3A—O5W—H9 | 106.1 |
O3W—Na2—O4ii | 93.05 (19) | Na3B—O5W—H10 | 91.8 |
O5W—Na2—O2 | 91.6 (2) | Na2—O5W—H10 | 128.7 |
O4W—Na2—O2 | 85.19 (18) | Na3A—O5W—H10 | 114.9 |
O2Wiii—Na2—O2 | 106.2 (2) | H9—O5W—H10 | 106.3 |
O3W—Na2—O2 | 79.42 (18) | Na3B—O6W—H11 | 111.2 |
O4ii—Na2—O2 | 172.4 (2) | Na3A—O6W—H11 | 88.4 |
O5W—Na2—C7ii | 106.0 (2) | Na3B—O6W—H12 | 99.5 |
O4W—Na2—C7ii | 73.14 (19) | Na3A—O6W—H12 | 112.5 |
O2Wiii—Na2—C7ii | 92.4 (2) | H11—O6W—H12 | 104.8 |
O3W—Na2—C7ii | 76.84 (19) | Na3A—O7W—H13 | 126.2 |
O4ii—Na2—C7ii | 22.20 (17) | Na3B—O7W—H13 | 107.7 |
O2—Na2—C7ii | 151.5 (2) | Na3A—O7W—H14 | 117.7 |
O5W—Na2—Na1 | 123.8 (2) | Na3B—O7W—H14 | 132.4 |
O4W—Na2—Na1 | 47.46 (14) | H13—O7W—H14 | 103.7 |
O2Wiii—Na2—Na1 | 123.20 (17) | Na3B—O8W—H15 | 96.0 |
O3W—Na2—Na1 | 48.97 (14) | Na3A—O8W—H15 | 96.1 |
O4ii—Na2—Na1 | 127.09 (16) | Na3B—O8W—H16 | 121.7 |
O2—Na2—Na1 | 46.82 (12) | Na3A—O8W—H16 | 141.0 |
C7ii—Na2—Na1 | 104.94 (16) | H15—O8W—H16 | 103.1 |
O5W—Na2—Na3A | 45.3 (2) | H17—O9W—H18 | 106.2 |
O4W—Na2—Na3A | 134.29 (18) | H19—O10W—H20 | 105.6 |
O2Wiii—Na2—Na3A | 94.91 (19) | H21—O11W—H22 | 105.4 |
O3W—Na2—Na3A | 92.12 (18) | H23—O12W—H24 | 103.6 |
O5—Er1—O1—C6 | −72.7 (5) | O3W—Na1—Na2—Na3A | −5.6 (3) |
O9—Er1—O1—C6 | −149.2 (6) | Na2iii—Na1—Na2—Na3A | −165.3 (2) |
O3—Er1—O1—C6 | 6.4 (6) | O1W—Na1—Na2—Na3B | 36.3 (4) |
O11—Er1—O1—C6 | 79.6 (5) | O2—Na1—Na2—Na3B | 98.1 (4) |
O7—Er1—O1—C6 | 129.7 (5) | O4W—Na1—Na2—Na3B | −127.1 (4) |
N2—Er1—O1—C6 | −110.4 (5) | O2W—Na1—Na2—Na3B | 180.0 (4) |
N3—Er1—O1—C6 | 145.5 (5) | O12ii—Na1—Na2—Na3B | −83.9 (4) |
N1—Er1—O1—C6 | 6.9 (5) | O3W—Na1—Na2—Na3B | −20.8 (4) |
O5—Er1—O3—C7 | 86.3 (5) | Na2iii—Na1—Na2—Na3B | 179.5 (4) |
O9—Er1—O3—C7 | 144.2 (5) | O1W—Na1—Na2—Na1iii | −143.2 (3) |
O11—Er1—O3—C7 | −65.6 (5) | O2—Na1—Na2—Na1iii | −81.46 (17) |
O7—Er1—O3—C7 | −140.7 (6) | O4W—Na1—Na2—Na1iii | 53.38 (16) |
O1—Er1—O3—C7 | 10.2 (6) | O2W—Na1—Na2—Na1iii | 0.45 (19) |
N2—Er1—O3—C7 | 151.9 (6) | O12ii—Na1—Na2—Na1iii | 96.6 (3) |
N3—Er1—O3—C7 | −106.0 (6) | O3W—Na1—Na2—Na1iii | 159.7 (2) |
N1—Er1—O3—C7 | 9.7 (5) | Na2iii—Na1—Na2—Na1iii | 0.0 |
O9—Er1—O5—C13 | −66.2 (6) | O5W—Na2—Na3A—Na3B | 36.7 (11) |
O3—Er1—O5—C13 | 84.4 (6) | O4W—Na2—Na3A—Na3B | −127.5 (11) |
O11—Er1—O5—C13 | 149.7 (5) | O2Wiii—Na2—Na3A—Na3B | 137.2 (11) |
O7—Er1—O5—C13 | 19.2 (7) | O3W—Na2—Na3A—Na3B | −58.9 (11) |
O1—Er1—O5—C13 | −144.9 (6) | O4ii—Na2—Na3A—Na3B | −151.1 (11) |
N2—Er1—O5—C13 | 8.2 (6) | O2—Na2—Na3A—Na3B | 18.1 (11) |
N3—Er1—O5—C13 | −82.7 (6) | C7ii—Na2—Na3A—Na3B | −132.7 (11) |
N1—Er1—O5—C13 | 148.9 (6) | Na1—Na2—Na3A—Na3B | −54.7 (11) |
O5—Er1—O7—C14 | −20.4 (6) | Na1iii—Na2—Na3A—Na3B | 144.3 (10) |
O9—Er1—O7—C14 | 55.1 (5) | O5W—Na2—Na3A—O7W | −95.1 (4) |
O3—Er1—O7—C14 | −92.0 (6) | O4W—Na2—Na3A—O7W | 100.7 (4) |
O11—Er1—O7—C14 | −176.4 (6) | O2Wiii—Na2—Na3A—O7W | 5.4 (3) |
O1—Er1—O7—C14 | 130.4 (5) | O3W—Na2—Na3A—O7W | 169.2 (3) |
N2—Er1—O7—C14 | −9.2 (5) | O4ii—Na2—Na3A—O7W | 77.0 (3) |
N3—Er1—O7—C14 | 113.8 (6) | O2—Na2—Na3A—O7W | −113.7 (4) |
N1—Er1—O7—C14 | −126.8 (5) | C7ii—Na2—Na3A—O7W | 95.5 (3) |
O5—Er1—O9—C20 | −177.0 (6) | Na1—Na2—Na3A—O7W | 173.5 (3) |
O3—Er1—O9—C20 | 121.8 (5) | Na3B—Na2—Na3A—O7W | −131.8 (11) |
O11—Er1—O9—C20 | −19.5 (6) | Na1iii—Na2—Na3A—O7W | 12.4 (4) |
O7—Er1—O9—C20 | 53.5 (6) | O5W—Na2—Na3A—O8W | 4.3 (4) |
O1—Er1—O9—C20 | −93.0 (6) | O4W—Na2—Na3A—O8W | −159.8 (4) |
N2—Er1—O9—C20 | 113.8 (6) | O2Wiii—Na2—Na3A—O8W | 104.9 (4) |
N3—Er1—O9—C20 | −9.5 (5) | O3W—Na2—Na3A—O8W | −91.3 (4) |
N1—Er1—O9—C20 | −124.3 (5) | O4ii—Na2—Na3A—O8W | 176.5 (5) |
O5—Er1—O11—C21 | 158.1 (5) | O2—Na2—Na3A—O8W | −14.3 (6) |
O9—Er1—O11—C21 | 24.5 (6) | C7ii—Na2—Na3A—O8W | −165.1 (5) |
O3—Er1—O11—C21 | −134.8 (6) | Na1—Na2—Na3A—O8W | −87.1 (5) |
O7—Er1—O11—C21 | −59.7 (6) | Na3B—Na2—Na3A—O8W | −32.4 (10) |
O1—Er1—O11—C21 | 93.9 (6) | Na1iii—Na2—Na3A—O8W | 111.9 (4) |
N2—Er1—O11—C21 | −76.4 (6) | O5W—Na2—Na3A—O4ii | −172.2 (4) |
N3—Er1—O11—C21 | 14.6 (5) | O4W—Na2—Na3A—O4ii | 23.7 (3) |
N1—Er1—O11—C21 | 158.9 (6) | O2Wiii—Na2—Na3A—O4ii | −71.6 (2) |
O5—Er1—N1—C5 | −99.4 (5) | O3W—Na2—Na3A—O4ii | 92.2 (2) |
O9—Er1—N1—C5 | −151.4 (5) | O2—Na2—Na3A—O4ii | 169.2 (3) |
O3—Er1—N1—C5 | −5.9 (5) | C7ii—Na2—Na3A—O4ii | 18.4 (2) |
O11—Er1—N1—C5 | 81.1 (5) | Na1—Na2—Na3A—O4ii | 96.4 (3) |
O7—Er1—N1—C5 | 31.3 (6) | Na3B—Na2—Na3A—O4ii | 151.1 (11) |
O1—Er1—N1—C5 | 174.6 (6) | Na1iii—Na2—Na3A—O4ii | −64.6 (2) |
N2—Er1—N1—C5 | −53.6 (6) | O5W—Na2—Na3A—O6W | 103.4 (4) |
N3—Er1—N1—C5 | 121.8 (5) | O4W—Na2—Na3A—O6W | −60.7 (4) |
O5—Er1—N1—C1 | 84.3 (5) | O2Wiii—Na2—Na3A—O6W | −156.0 (3) |
O9—Er1—N1—C1 | 32.3 (6) | O3W—Na2—Na3A—O6W | 7.8 (3) |
O3—Er1—N1—C1 | 177.8 (5) | O4ii—Na2—Na3A—O6W | −84.4 (3) |
O11—Er1—N1—C1 | −95.2 (5) | O2—Na2—Na3A—O6W | 84.8 (3) |
O7—Er1—N1—C1 | −145.0 (5) | C7ii—Na2—Na3A—O6W | −65.9 (3) |
O1—Er1—N1—C1 | −1.7 (5) | Na1—Na2—Na3A—O6W | 12.1 (4) |
N2—Er1—N1—C1 | 130.1 (5) | Na3B—Na2—Na3A—O6W | 66.8 (11) |
N3—Er1—N1—C1 | −54.5 (5) | Na1iii—Na2—Na3A—O6W | −149.0 (2) |
O5—Er1—N2—C12 | −177.0 (6) | O4W—Na2—Na3A—O5W | −164.1 (4) |
O9—Er1—N2—C12 | −95.0 (5) | O2Wiii—Na2—Na3A—O5W | 100.6 (3) |
O3—Er1—N2—C12 | 89.6 (5) | O3W—Na2—Na3A—O5W | −95.6 (3) |
O11—Er1—N2—C12 | 30.0 (6) | O4ii—Na2—Na3A—O5W | 172.2 (4) |
O7—Er1—N2—C12 | 12.3 (5) | O2—Na2—Na3A—O5W | −18.6 (4) |
O1—Er1—N2—C12 | −135.6 (5) | C7ii—Na2—Na3A—O5W | −169.4 (3) |
N3—Er1—N2—C12 | −43.1 (6) | Na1—Na2—Na3A—O5W | −91.4 (3) |
N1—Er1—N2—C12 | 133.0 (5) | Na3B—Na2—Na3A—O5W | −36.7 (11) |
O5—Er1—N2—C8 | −10.4 (5) | Na1iii—Na2—Na3A—O5W | 107.6 (3) |
O9—Er1—N2—C8 | 71.6 (5) | O7W—Na3A—Na3B—O8W | −19.9 (19) |
O3—Er1—N2—C8 | −103.8 (5) | O4ii—Na3A—Na3B—O8W | 176.0 (7) |
O11—Er1—N2—C8 | −163.3 (5) | O6W—Na3A—Na3B—O8W | 131.2 (15) |
O7—Er1—N2—C8 | 179.0 (6) | O5W—Na3A—Na3B—O8W | −121.5 (14) |
O1—Er1—N2—C8 | 31.1 (7) | Na2—Na3A—Na3B—O8W | −146.9 (10) |
N3—Er1—N2—C8 | 123.6 (5) | O7W—Na3A—Na3B—O6W | −151.1 (6) |
N1—Er1—N2—C8 | −60.4 (6) | O8W—Na3A—Na3B—O6W | −131.2 (15) |
O5—Er1—N3—C15 | 28.5 (6) | O4ii—Na3A—Na3B—O6W | 44.8 (19) |
O9—Er1—N3—C15 | 10.8 (5) | O5W—Na3A—Na3B—O6W | 107.3 (6) |
O3—Er1—N3—C15 | −133.3 (5) | Na2—Na3A—Na3B—O6W | 81.9 (6) |
O11—Er1—N3—C15 | −177.8 (6) | O7W—Na3A—Na3B—O5W | 101.6 (8) |
O7—Er1—N3—C15 | −97.7 (5) | O8W—Na3A—Na3B—O5W | 121.5 (14) |
O1—Er1—N3—C15 | 91.6 (5) | O4ii—Na3A—Na3B—O5W | −62.5 (18) |
N2—Er1—N3—C15 | −44.8 (6) | O6W—Na3A—Na3B—O5W | −107.3 (6) |
N1—Er1—N3—C15 | 139.1 (5) | Na2—Na3A—Na3B—O5W | −25.4 (6) |
O5—Er1—N3—C19 | −166.3 (4) | O8W—Na3A—Na3B—O7W | 19.9 (19) |
O9—Er1—N3—C19 | 176.0 (6) | O4ii—Na3A—Na3B—O7W | −164 (2) |
O3—Er1—N3—C19 | 31.9 (6) | O6W—Na3A—Na3B—O7W | 151.1 (6) |
O11—Er1—N3—C19 | −12.6 (5) | O5W—Na3A—Na3B—O7W | −101.6 (8) |
O7—Er1—N3—C19 | 67.5 (5) | Na2—Na3A—Na3B—O7W | −127.0 (10) |
O1—Er1—N3—C19 | −103.2 (5) | O7W—Na3A—Na3B—O6 | 108 (6) |
N2—Er1—N3—C19 | 120.3 (5) | O8W—Na3A—Na3B—O6 | 128 (7) |
N1—Er1—N3—C19 | −55.8 (5) | O4ii—Na3A—Na3B—O6 | −56 (7) |
C5—N1—C1—C2 | 0.5 (10) | O6W—Na3A—Na3B—O6 | −101 (6) |
Er1—N1—C1—C2 | 176.8 (5) | O5W—Na3A—Na3B—O6 | 6 (6) |
C5—N1—C1—C6 | −178.6 (6) | Na2—Na3A—Na3B—O6 | −19 (6) |
Er1—N1—C1—C6 | −2.3 (7) | O7W—Na3A—Na3B—Na2 | 127.0 (10) |
N1—C1—C2—C3 | −0.9 (11) | O8W—Na3A—Na3B—Na2 | 146.9 (10) |
C6—C1—C2—C3 | 178.1 (7) | O4ii—Na3A—Na3B—Na2 | −37.1 (14) |
C1—C2—C3—C4 | 1.0 (12) | O6W—Na3A—Na3B—Na2 | −81.9 (6) |
C2—C3—C4—C5 | −0.8 (11) | O5W—Na3A—Na3B—Na2 | 25.4 (6) |
C1—N1—C5—C4 | −0.3 (10) | C13—O6—Na3B—Na3A | 9 (6) |
Er1—N1—C5—C4 | −176.6 (5) | C13—O6—Na3B—O8W | 141.0 (9) |
C1—N1—C5—C7 | 179.0 (6) | C13—O6—Na3B—O6W | −91.6 (9) |
Er1—N1—C5—C7 | 2.8 (8) | C13—O6—Na3B—O5W | 15.1 (9) |
C3—C4—C5—N1 | 0.5 (11) | C13—O6—Na3B—O7W | 102.8 (12) |
C3—C4—C5—C7 | −178.8 (7) | C13—O6—Na3B—Na2 | −8.3 (9) |
Er1—O1—C6—O2 | 170.5 (5) | O5W—Na2—Na3B—Na3A | −132.2 (13) |
Er1—O1—C6—C1 | −10.6 (8) | O4W—Na2—Na3B—Na3A | 65.8 (12) |
Na1—O2—C6—O1 | 1.2 (10) | O2Wiii—Na2—Na3B—Na3A | −44.4 (11) |
Na2—O2—C6—O1 | −97.7 (7) | O3W—Na2—Na3B—Na3A | 120.8 (10) |
Na1—O2—C6—C1 | −177.6 (4) | O4ii—Na2—Na3B—Na3A | 23.8 (9) |
Na2—O2—C6—C1 | 83.5 (6) | O2—Na2—Na3B—Na3A | −165.1 (9) |
N1—C1—C6—O1 | 8.0 (9) | C7ii—Na2—Na3B—Na3A | 43.0 (10) |
C2—C1—C6—O1 | −171.1 (7) | Na1—Na2—Na3B—Na3A | 136.4 (9) |
N1—C1—C6—O2 | −173.1 (6) | Na1iii—Na2—Na3B—Na3A | −44.4 (12) |
C2—C1—C6—O2 | 7.8 (10) | O5W—Na2—Na3B—O8W | −40.9 (16) |
Na3Ai—O4—C7—O3 | 24.3 (11) | O4W—Na2—Na3B—O8W | 157.1 (15) |
Na2i—O4—C7—O3 | −83.0 (8) | O2Wiii—Na2—Na3B—O8W | 46.9 (18) |
Na3Ai—O4—C7—C5 | −157.5 (5) | O3W—Na2—Na3B—O8W | −147.9 (18) |
Na2i—O4—C7—C5 | 95.2 (6) | O4ii—Na2—Na3B—O8W | 115.2 (19) |
Na3Ai—O4—C7—Na2i | 107.2 (6) | O2—Na2—Na3B—O8W | −73.7 (19) |
Er1—O3—C7—O4 | 166.5 (5) | C7ii—Na2—Na3B—O8W | 134.3 (19) |
Er1—O3—C7—C5 | −11.8 (8) | Na1—Na2—Na3B—O8W | −132.3 (17) |
Er1—O3—C7—Na2i | 115.6 (4) | Na3A—Na2—Na3B—O8W | 91 (2) |
N1—C5—C7—O4 | −173.1 (6) | Na1iii—Na2—Na3B—O8W | 47 (2) |
C4—C5—C7—O4 | 6.2 (11) | O5W—Na2—Na3B—O6W | 134.8 (8) |
N1—C5—C7—O3 | 5.3 (9) | O4W—Na2—Na3B—O6W | −27.2 (8) |
C4—C5—C7—O3 | −175.4 (7) | O2Wiii—Na2—Na3B—O6W | −137.4 (4) |
N1—C5—C7—Na2i | −120.1 (5) | O3W—Na2—Na3B—O6W | 27.8 (5) |
C4—C5—C7—Na2i | 59.3 (8) | O4ii—Na2—Na3B—O6W | −69.1 (4) |
C12—N2—C8—C9 | −1.3 (11) | O2—Na2—Na3B—O6W | 101.9 (5) |
Er1—N2—C8—C9 | −167.9 (6) | C7ii—Na2—Na3B—O6W | −50.0 (4) |
C12—N2—C8—C13 | 178.5 (6) | Na1—Na2—Na3B—O6W | 43.4 (6) |
Er1—N2—C8—C13 | 11.9 (8) | Na3A—Na2—Na3B—O6W | −93.0 (11) |
N2—C8—C9—C10 | 0.5 (12) | Na1iii—Na2—Na3B—O6W | −137.3 (4) |
C13—C8—C9—C10 | −179.3 (8) | O4W—Na2—Na3B—O5W | −162.0 (5) |
C8—C9—C10—C11 | 0.1 (13) | O2Wiii—Na2—Na3B—O5W | 87.8 (5) |
C9—C10—C11—C12 | 0.1 (13) | O3W—Na2—Na3B—O5W | −107.0 (5) |
C8—N2—C12—C11 | 1.5 (11) | O4ii—Na2—Na3B—O5W | 156.1 (6) |
Er1—N2—C12—C11 | 168.0 (6) | O2—Na2—Na3B—O5W | −32.8 (6) |
C8—N2—C12—C14 | 179.3 (6) | C7ii—Na2—Na3B—O5W | 175.2 (6) |
Er1—N2—C12—C14 | −14.2 (8) | Na1—Na2—Na3B—O5W | −91.4 (5) |
C10—C11—C12—N2 | −0.9 (12) | Na3A—Na2—Na3B—O5W | 132.2 (13) |
C10—C11—C12—C14 | −178.4 (8) | Na1iii—Na2—Na3B—O5W | 87.9 (6) |
Na3B—O6—C13—O5 | −12.6 (13) | O5W—Na2—Na3B—O7W | −99.5 (6) |
Na3B—O6—C13—C8 | 168.9 (6) | O4W—Na2—Na3B—O7W | 98.5 (5) |
Er1—O5—C13—O6 | 176.2 (7) | O2Wiii—Na2—Na3B—O7W | −11.7 (4) |
Er1—O5—C13—C8 | −5.2 (9) | O3W—Na2—Na3B—O7W | 153.5 (4) |
N2—C8—C13—O6 | 173.9 (8) | O4ii—Na2—Na3B—O7W | 56.5 (4) |
C9—C8—C13—O6 | −6.3 (12) | O2—Na2—Na3B—O7W | −132.4 (3) |
N2—C8—C13—O5 | −4.8 (10) | C7ii—Na2—Na3B—O7W | 75.7 (4) |
C9—C8—C13—O5 | 175.0 (7) | Na1—Na2—Na3B—O7W | 169.1 (2) |
Er1—O7—C14—O8 | −173.3 (6) | Na3A—Na2—Na3B—O7W | 32.7 (8) |
Er1—O7—C14—C12 | 5.7 (8) | Na1iii—Na2—Na3B—O7W | −11.7 (6) |
N2—C12—C14—O8 | −175.1 (7) | O5W—Na2—Na3B—O6 | 43.5 (5) |
C11—C12—C14—O8 | 2.7 (12) | O4W—Na2—Na3B—O6 | −118.5 (5) |
N2—C12—C14—O7 | 5.9 (9) | O2Wiii—Na2—Na3B—O6 | 131.3 (4) |
C11—C12—C14—O7 | −176.4 (7) | O3W—Na2—Na3B—O6 | −63.5 (5) |
C19—N3—C15—C16 | 0.4 (10) | O4ii—Na2—Na3B—O6 | −160.5 (6) |
Er1—N3—C15—C16 | 165.6 (5) | O2—Na2—Na3B—O6 | 10.6 (6) |
C19—N3—C15—C20 | −176.8 (6) | C7ii—Na2—Na3B—O6 | −141.3 (5) |
Er1—N3—C15—C20 | −11.6 (8) | Na1—Na2—Na3B—O6 | −47.9 (6) |
N3—C15—C16—C17 | −1.0 (11) | Na3A—Na2—Na3B—O6 | 175.7 (14) |
C20—C15—C16—C17 | 175.9 (7) | Na1iii—Na2—Na3B—O6 | 131.3 (4) |
C15—C16—C17—C18 | 0.9 (11) | O1W—Na1—O2W—Na2iii | 144.1 (3) |
C16—C17—C18—C19 | −0.2 (11) | O2—Na1—O2W—Na2iii | 50.9 (3) |
C15—N3—C19—C18 | 0.3 (10) | O4W—Na1—O2W—Na2iii | −35.3 (3) |
Er1—N3—C19—C18 | −165.2 (5) | O12ii—Na1—O2W—Na2iii | −116.1 (3) |
C15—N3—C19—C21 | 176.1 (6) | O3W—Na1—O2W—Na2iii | −57.9 (8) |
Er1—N3—C19—C21 | 10.6 (8) | Na2—Na1—O2W—Na2iii | −0.8 (3) |
C17—C18—C19—N3 | −0.4 (11) | O5W—Na2—O3W—Na1 | 131.1 (2) |
C17—C18—C19—C21 | −175.8 (7) | O4W—Na2—O3W—Na1 | −47.61 (17) |
Er1—O9—C20—O10 | −170.8 (5) | O2Wiii—Na2—O3W—Na1 | −70.0 (8) |
Er1—O9—C20—C15 | 7.1 (8) | O4ii—Na2—O3W—Na1 | −138.97 (19) |
N3—C15—C20—O10 | −178.6 (6) | O2—Na2—O3W—Na1 | 40.51 (17) |
C16—C15—C20—O10 | 4.2 (11) | C7ii—Na2—O3W—Na1 | −123.7 (2) |
N3—C15—C20—O9 | 3.5 (9) | Na3A—Na2—O3W—Na1 | 176.46 (17) |
C16—C15—C20—O9 | −173.7 (7) | Na3B—Na2—O3W—Na1 | 164.6 (3) |
Na1i—O12—C21—O11 | −46.1 (12) | Na1iii—Na2—O3W—Na1 | −28.9 (3) |
Na1i—O12—C21—C19 | 139.6 (6) | O1W—Na1—O3W—Na2 | −130.3 (2) |
Er1—O11—C21—O12 | 170.7 (7) | O2—Na1—O3W—Na2 | −42.50 (17) |
Er1—O11—C21—C19 | −14.8 (9) | O4W—Na1—O3W—Na2 | 46.26 (16) |
N3—C19—C21—O12 | 176.9 (8) | O2W—Na1—O3W—Na2 | 70.3 (7) |
C18—C19—C21—O12 | −7.3 (12) | O12ii—Na1—O3W—Na2 | 127.0 (3) |
N3—C19—C21—O11 | 2.1 (10) | Na2iii—Na1—O3W—Na2 | 29.0 (3) |
C18—C19—C21—O11 | 177.9 (7) | O5W—Na2—O4W—Na1 | 42.7 (13) |
C6—O2—Na1—O1W | 15.4 (6) | O2Wiii—Na2—O4W—Na1 | −137.51 (19) |
Na2—O2—Na1—O1W | 126.9 (3) | O3W—Na2—O4W—Na1 | 49.12 (17) |
C6—O2—Na1—O4W | −141.7 (6) | O4ii—Na2—O4W—Na1 | 141.65 (18) |
Na2—O2—Na1—O4W | −30.26 (17) | O2—Na2—O4W—Na1 | −31.26 (17) |
C6—O2—Na1—O2W | 126.3 (6) | C7ii—Na2—O4W—Na1 | 130.1 (2) |
Na2—O2—Na1—O2W | −122.3 (2) | Na3A—Na2—O4W—Na1 | 125.3 (2) |
C6—O2—Na1—O12ii | −118.7 (11) | Na3B—Na2—O4W—Na1 | 107.6 (5) |
Na2—O2—Na1—O12ii | −7.3 (12) | Na1iii—Na2—O4W—Na1 | −115.86 (15) |
C6—O2—Na1—O3W | −71.0 (6) | O1W—Na1—O4W—Na2 | −39.5 (6) |
Na2—O2—Na1—O3W | 40.45 (18) | O2—Na1—O4W—Na2 | 32.69 (18) |
C6—O2—Na1—Na2 | −111.4 (6) | O2W—Na1—O4W—Na2 | 139.2 (2) |
C6—O2—Na1—Na2iii | 152.1 (6) | O12ii—Na1—O4W—Na2 | −141.7 (2) |
Na2—O2—Na1—Na2iii | −96.42 (13) | O3W—Na1—O4W—Na2 | −48.04 (18) |
C6—O2—Na2—O5W | −7.9 (5) | Na2iii—Na1—O4W—Na2 | 118.44 (15) |
Na1—O2—Na2—O5W | −137.5 (2) | Na3A—Na3B—O5W—Na2 | 38.8 (11) |
C6—O2—Na2—O4W | 161.2 (4) | O8W—Na3B—O5W—Na2 | 158.6 (9) |
Na1—O2—Na2—O4W | 31.62 (18) | O6W—Na3B—O5W—Na2 | −47.3 (8) |
C6—O2—Na2—O2Wiii | −109.8 (4) | O7W—Na3B—O5W—Na2 | 80.3 (5) |
Na1—O2—Na2—O2Wiii | 120.6 (2) | O6—Na3B—O5W—Na2 | −139.8 (4) |
C6—O2—Na2—O3W | 87.4 (4) | O8W—Na3B—O5W—Na3A | 119.8 (16) |
Na1—O2—Na2—O3W | −42.22 (18) | O6W—Na3B—O5W—Na3A | −86.2 (10) |
C6—O2—Na2—C7ii | 121.2 (5) | O7W—Na3B—O5W—Na3A | 41.5 (8) |
Na1—O2—Na2—C7ii | −8.4 (5) | O6—Na3B—O5W—Na3A | −178.7 (12) |
C6—O2—Na2—Na1 | 129.6 (5) | Na2—Na3B—O5W—Na3A | −38.8 (11) |
C6—O2—Na2—Na3A | 5.2 (5) | O4W—Na2—O5W—Na3B | 79.3 (15) |
Na1—O2—Na2—Na3A | −124.4 (2) | O2Wiii—Na2—O5W—Na3B | −100.5 (5) |
C6—O2—Na2—Na3B | 10.2 (5) | O3W—Na2—O5W—Na3B | 73.1 (5) |
Na1—O2—Na2—Na3B | −119.4 (3) | O4ii—Na2—O5W—Na3B | −19.9 (5) |
C6—O2—Na2—Na1iii | −135.4 (4) | O2—Na2—O5W—Na3B | 152.7 (5) |
Na1—O2—Na2—Na1iii | 95.06 (13) | C7ii—Na2—O5W—Na3B | −4.7 (6) |
O1W—Na1—Na2—O5W | −7.4 (4) | Na1—Na2—O5W—Na3B | 116.3 (5) |
O2—Na1—Na2—O5W | 54.4 (3) | Na3A—Na2—O5W—Na3B | −14.4 (5) |
O4W—Na1—Na2—O5W | −170.8 (3) | Na1iii—Na2—O5W—Na3B | −124.9 (5) |
O2W—Na1—Na2—O5W | 136.3 (3) | O4W—Na2—O5W—Na3A | 93.7 (13) |
O12ii—Na1—Na2—O5W | −127.6 (3) | O2Wiii—Na2—O5W—Na3A | −86.1 (3) |
O3W—Na1—Na2—O5W | −64.5 (3) | O3W—Na2—O5W—Na3A | 87.5 (3) |
Na2iii—Na1—Na2—O5W | 135.8 (3) | O4ii—Na2—O5W—Na3A | −5.5 (3) |
O1W—Na1—Na2—O4W | 163.4 (3) | O2—Na2—O5W—Na3A | 167.1 (3) |
O2—Na1—Na2—O4W | −134.8 (2) | C7ii—Na2—O5W—Na3A | 9.7 (3) |
O2W—Na1—Na2—O4W | −52.9 (3) | Na1—Na2—O5W—Na3A | 130.7 (2) |
O12ii—Na1—Na2—O4W | 43.2 (3) | Na3B—Na2—O5W—Na3A | 14.4 (5) |
O3W—Na1—Na2—O4W | 106.3 (2) | Na1iii—Na2—O5W—Na3A | −110.5 (3) |
Na2iii—Na1—Na2—O4W | −53.38 (16) | O7W—Na3A—O5W—Na3B | −115.6 (10) |
O1W—Na1—Na2—O2Wiii | −142.8 (3) | O8W—Na3A—O5W—Na3B | −33.3 (10) |
O2—Na1—Na2—O2Wiii | −81.0 (3) | O4ii—Na3A—O5W—Na3B | 149.4 (10) |
O4W—Na1—Na2—O2Wiii | 53.8 (2) | O6W—Na3A—O5W—Na3B | 63.8 (10) |
O2W—Na1—Na2—O2Wiii | 0.9 (4) | Na2—Na3A—O5W—Na3B | 143.8 (10) |
O12ii—Na1—Na2—O2Wiii | 97.0 (3) | Na3B—Na3A—O5W—Na2 | −143.8 (10) |
O3W—Na1—Na2—O2Wiii | 160.1 (3) | O7W—Na3A—O5W—Na2 | 100.6 (3) |
Na2iii—Na1—Na2—O2Wiii | 0.44 (19) | O8W—Na3A—O5W—Na2 | −177.2 (3) |
O1W—Na1—Na2—O3W | 57.1 (3) | O4ii—Na3A—O5W—Na2 | 5.6 (3) |
O2—Na1—Na2—O3W | 118.9 (3) | O6W—Na3A—O5W—Na2 | −80.0 (3) |
O4W—Na1—Na2—O3W | −106.3 (2) | O8W—Na3B—O6W—Na3A | −125.3 (19) |
O2W—Na1—Na2—O3W | −159.2 (3) | O5W—Na3B—O6W—Na3A | 82.5 (11) |
O12ii—Na1—Na2—O3W | −63.1 (3) | O7W—Na3B—O6W—Na3A | −23.4 (6) |
Na2iii—Na1—Na2—O3W | −159.7 (2) | O6—Na3B—O6W—Na3A | 167.9 (14) |
O1W—Na1—Na2—O4ii | 112.4 (3) | Na2—Na3B—O6W—Na3A | 57.2 (10) |
O2—Na1—Na2—O4ii | 174.1 (3) | O7W—Na3A—O6W—Na3B | 110.9 (14) |
O4W—Na1—Na2—O4ii | −51.0 (2) | O8W—Na3A—O6W—Na3B | 29.0 (11) |
O2W—Na1—Na2—O4ii | −103.9 (3) | O4ii—Na3A—O6W—Na3B | −156.1 (12) |
O12ii—Na1—Na2—O4ii | −7.8 (4) | O5W—Na3A—O6W—Na3B | −67.9 (11) |
O3W—Na1—Na2—O4ii | 55.3 (3) | Na2—Na3A—O6W—Na3B | −110.5 (12) |
Na2iii—Na1—Na2—O4ii | −104.4 (2) | O8W—Na3A—O7W—Na3B | −12.8 (13) |
O1W—Na1—Na2—O2 | −61.8 (3) | O4ii—Na3A—O7W—Na3B | 170.9 (14) |
O4W—Na1—Na2—O2 | 134.8 (2) | O6W—Na3A—O7W—Na3B | −98.3 (15) |
O2W—Na1—Na2—O2 | 81.9 (3) | O5W—Na3A—O7W—Na3B | 80.4 (13) |
O12ii—Na1—Na2—O2 | 178.0 (3) | Na2—Na3A—O7W—Na3B | 126.4 (13) |
O3W—Na1—Na2—O2 | −118.9 (3) | O8W—Na3B—O7W—Na3A | 162.3 (17) |
Na2iii—Na1—Na2—O2 | 81.46 (17) | O6W—Na3B—O7W—Na3A | 36.0 (9) |
O1W—Na1—Na2—C7ii | 114.1 (3) | O5W—Na3B—O7W—Na3A | −76.9 (12) |
O2—Na1—Na2—C7ii | 175.9 (2) | O6—Na3B—O7W—Na3A | −162 (2) |
O4W—Na1—Na2—C7ii | −49.3 (2) | Na2—Na3B—O7W—Na3A | −42.3 (11) |
O2W—Na1—Na2—C7ii | −102.2 (3) | O6W—Na3B—O8W—Na3A | 111 (2) |
O12ii—Na1—Na2—C7ii | −6.1 (3) | O5W—Na3B—O8W—Na3A | −100.0 (18) |
O3W—Na1—Na2—C7ii | 57.0 (2) | O7W—Na3B—O8W—Na3A | −13.6 (13) |
Na2iii—Na1—Na2—C7ii | −102.67 (16) | O6—Na3B—O8W—Na3A | −169.6 (16) |
O1W—Na1—Na2—Na3A | 51.5 (3) | Na2—Na3B—O8W—Na3A | −74 (2) |
O2—Na1—Na2—Na3A | 113.2 (3) | O7W—Na3A—O8W—Na3B | 162.4 (17) |
O4W—Na1—Na2—Na3A | −111.9 (3) | O6W—Na3A—O8W—Na3B | −44.6 (16) |
O2W—Na1—Na2—Na3A | −164.8 (3) | O5W—Na3A—O8W—Na3B | 55.2 (16) |
O12ii—Na1—Na2—Na3A | −68.7 (3) | Na2—Na3A—O8W—Na3B | 52.2 (16) |
Symmetry codes: (i) x−1, y, z; (ii) x+1, y, z; (iii) −x+2, −y+1, −z+1. |
D—H···A | D—H | H···A | D···A | D—H···A |
O1W—H1···O1 | 0.85 | 2.13 | 2.826 (9) | 139 |
O1W—H2···O8Wiv | 0.85 | 2.11 | 2.700 (9) | 126 |
O2W—H3···O10Wv | 0.85 | 2.23 | 2.745 (9) | 119 |
O2W—H4···O4vi | 0.85 | 2.36 | 3.149 (6) | 154 |
O3W—H5···O9Wii | 0.85 | 1.91 | 2.738 (8) | 166 |
O3W—H6···O7ii | 0.85 | 2.29 | 3.088 (7) | 157 |
O3W—H6···O11ii | 0.85 | 2.53 | 3.155 (6) | 131 |
O4W—H7···O11ii | 0.85 | 1.98 | 2.779 (6) | 155 |
O4W—H8···O2iii | 0.85 | 1.90 | 2.752 (7) | 176 |
O5W—H9···O10vii | 0.85 | 1.95 | 2.781 (9) | 165 |
O5W—H10···O5 | 0.85 | 1.97 | 2.818 (9) | 178 |
O6W—H11···O3ii | 0.85 | 1.95 | 2.802 (8) | 179 |
O6W—H12···O9Wii | 0.85 | 2.06 | 2.909 (14) | 179 |
O7W—H13···O1Wvii | 0.85 | 2.34 | 3.102 (11) | 149 |
O7W—H14···O8viii | 0.85 | 2.07 | 2.916 (8) | 171 |
O8W—H15···O12W | 0.85 | 2.03 | 2.828 (16) | 156 |
O8W—H16···O6 | 0.85 | 2.21 | 2.689 (10) | 115 |
O9W—H17···O8 | 0.85 | 2.12 | 2.933 (10) | 160 |
O9W—H18···O9i | 0.85 | 2.00 | 2.844 (10) | 170 |
O10W—H19···O10 | 0.85 | 2.01 | 2.800 (12) | 154 |
O11W—H22···O6Wix | 0.85 | 1.94 | 2.785 (10) | 179 |
O12W—H23···O10Wix | 0.85 | 2.48 | 3.007 (11) | 121 |
O12W—H24···O11Wix | 0.85 | 2.33 | 2.791 (11) | 115 |
Symmetry codes: (i) x−1, y, z; (ii) x+1, y, z; (iii) −x+2, −y+1, −z+1; (iv) x, −y+1/2, z−1/2; (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 formula | C21H25N3Na3NdO20·6(H2O) | C21H25ErN3Na3O20·3.5(H2O) |
Mr | 960.75 | 938.73 |
Crystal system, space group | Triclinic, P1 | Monoclinic, P21/c |
Temperature (K) | 100 | 100 |
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 |
V (Å3) | 1763.12 (14) | 3270.7 (5) |
Z | 2 | 4 |
Radiation type | Mo Kα | Mo Kα |
µ (mm−1) | 1.61 | 2.71 |
Crystal size (mm) | 0.41 × 0.35 × 0.21 | 0.26 × 0.26 × 0.22 |
Data collection | ||
Diffractometer | Bruker SMART APEX II CCD area detector diffractometer | Bruker Apex II CCD area detector diffractometer |
Absorption correction | Multi-scan APEX2 (Bruker, 2005) | Multi-scan APEX2 (Bruker, 2005) |
Tmin, Tmax | 0.520, 0.710 | 0.500, 0.561 |
No. of measured, independent and observed [I > 2σ(I)] reflections | 27023, 12686, 11641 | 35493, 8629, 6822 |
Rint | 0.028 | 0.051 |
(sin θ/λ)max (Å−1) | 0.756 | 0.682 |
Refinement | ||
R[F2 > 2σ(F2)], wR(F2), S | 0.028, 0.068, 1.01 | 0.062, 0.185, 1.02 |
No. of reflections | 12686 | 8629 |
No. of parameters | 490 | 443 |
H-atom treatment | H-atom parameters constrained | H-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 Å−3) | 1.52, −1.13 | 3.32, −3.91 |
Computer programs: APEX2 (Bruker, 2005), SHELXTL ver. 5.1 (Sheldrick, 1998).