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In the title compound, [Y(C6H3N2O5)3(H2O)3], the Y atom is nine-coordinate with a slightly distorted tricapped trigonal prismatic coordination geometry. The YIII ion is coordinated to three bidentate 2,6-dinitrophenolate ligands and three water molecules. The Y-O bond distances are in the range 2.217 (3)-2.754 (4) Å, with the Y-O distances from the nitro groups being longer than those from the water molecules and the phenol groups. The coordinated NO2 groups are almost coplanar with the benzene rings.
Supporting information
CCDC reference: 184454
Data collection: XSCANS (Siemens, 1996); cell refinement: XSCANS; data reduction: SHELXTL (Bruker, 1997); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 for Windows (Farrugia, 1997); software used to prepare material for publication: WinGX (Farrugia, 1999).
Trisaquatris(2,6-dinitrophenolato-
κ2O1,
O2)yttrium(III)
top
Crystal data top
[Y(C6H3N2O5)3(H2O)3] | Z = 2 |
Mr = 692.27 | F(000) = 696 |
Triclinic, P1 | Dx = 1.865 Mg m−3 |
Hall symbol: -P 1 | Mo Kα radiation, λ = 0.71073 Å |
a = 8.5876 (6) Å | Cell parameters from 53 reflections |
b = 11.7161 (9) Å | θ = 4.9–12.5° |
c = 13.8624 (11) Å | µ = 2.47 mm−1 |
α = 73.531 (7)° | T = 301 K |
β = 74.745 (6)° | Cubic, yellow |
γ = 69.590 (6)° | 0.42 × 0.36 × 0.22 mm |
V = 1232.44 (16) Å3 | |
Data collection top
Bruker P4 diffractometer | Rint = 0.036 |
2θ/ω scans | θmax = 27.5°, θmin = 1.9° |
Absorption correction: ψ-scan (North et al., 1968) | h = −1→11 |
Tmin = 0.385, Tmax = 0.581 | k = −14→14 |
6755 measured reflections | l = −17→18 |
5632 independent reflections | 3 standard reflections every 97 reflections |
3771 reflections with I > 2σ(I) | intensity decay: none |
Refinement top
Refinement on F2 | 0 restraints |
Least-squares matrix: full | H atoms treated by a mixture of independent and constrained refinement |
R[F2 > 2σ(F2)] = 0.056 | w = 1/[σ2(Fo2) + (0.0365P)2] where P = (Fo2 + 2Fc2)/3 |
wR(F2) = 0.103 | (Δ/σ)max = 0.001 |
S = 1.00 | Δρmax = 0.38 e Å−3 |
5632 reflections | Δρmin = −0.42 e Å−3 |
432 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. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | Occ. (<1) |
Y | 0.47577 (5) | 0.24119 (4) | 0.03103 (3) | 0.02606 (12) | |
OW2 | 0.4358 (5) | 0.4475 (3) | −0.0714 (2) | 0.0374 (8) | |
OW3 | 0.7244 (4) | 0.2749 (3) | 0.0342 (3) | 0.0404 (8) | |
OW4 | 0.6646 (5) | 0.0441 (3) | 0.0063 (4) | 0.0487 (10) | |
O1 | 0.3831 (3) | 0.3656 (2) | 0.1471 (2) | 0.0335 (7) | |
C1 | 0.2724 (5) | 0.3504 (3) | 0.2284 (3) | 0.0294 (9) | |
C2 | 0.1047 (5) | 0.3535 (4) | 0.2287 (3) | 0.0325 (10) | |
C3 | −0.0119 (6) | 0.3332 (4) | 0.3177 (4) | 0.0459 (12) | |
H3 | −0.1209 | 0.3391 | 0.3136 | 0.055* | |
C4 | 0.0337 (7) | 0.3043 (5) | 0.4122 (4) | 0.0525 (13) | |
H4 | −0.0431 | 0.2881 | 0.4718 | 0.063* | |
C5 | 0.1917 (6) | 0.2997 (4) | 0.4171 (3) | 0.0473 (12) | |
H5 | 0.2239 | 0.2791 | 0.4803 | 0.057* | |
C6 | 0.3058 (6) | 0.3258 (4) | 0.3280 (3) | 0.0364 (10) | |
N1 | 0.0493 (5) | 0.3834 (3) | 0.1316 (3) | 0.0375 (9) | |
O2 | 0.1536 (4) | 0.3606 (3) | 0.0534 (2) | 0.0397 (7) | |
O3 | −0.1021 (4) | 0.4272 (3) | 0.1312 (3) | 0.0547 (9) | |
N2 | 0.4720 (5) | 0.3226 (4) | 0.3397 (3) | 0.0464 (10) | |
O4 | 0.5381 (5) | 0.3974 (4) | 0.2825 (3) | 0.0749 (12) | |
O5 | 0.5361 (5) | 0.2447 (4) | 0.4074 (3) | 0.1028 (17) | |
O6 | 0.3290 (3) | 0.1132 (3) | 0.1346 (2) | 0.0371 (7) | |
C7 | 0.2996 (5) | 0.0536 (4) | 0.2274 (3) | 0.0310 (9) | |
C8 | 0.4059 (5) | 0.0121 (4) | 0.3004 (3) | 0.0334 (10) | |
C9 | 0.3653 (6) | −0.0524 (4) | 0.3996 (3) | 0.0434 (12) | |
H9 | 0.4407 | −0.0769 | 0.4442 | 0.052* | |
C10 | 0.2164 (6) | −0.0800 (4) | 0.4321 (4) | 0.0515 (13) | |
H10 | 0.189 | −0.1227 | 0.4987 | 0.062* | |
C11 | 0.1061 (6) | −0.0437 (4) | 0.3646 (4) | 0.0539 (14) | |
H11 | 0.0045 | −0.0632 | 0.3852 | 0.065* | |
C12 | 0.1469 (5) | 0.0205 (4) | 0.2677 (3) | 0.0361 (10) | |
N3 | 0.5693 (5) | 0.0359 (4) | 0.2732 (3) | 0.0467 (10) | |
O7 | 0.5994 (4) | 0.1148 (3) | 0.1956 (2) | 0.0487 (9) | |
O8 | 0.6725 (5) | −0.0204 (4) | 0.3287 (3) | 0.0928 (16) | |
N4 | 0.0244 (5) | 0.0620 (5) | 0.1985 (4) | 0.0520 (11) | |
O9 | 0.036 (2) | 0.027 (4) | 0.1325 (16) | 0.095 (11) | 0.47 (5) |
O9A | −0.012 (2) | −0.0316 (16) | 0.182 (3) | 0.078 (8) | 0.53 (5) |
O10 | −0.101 (4) | 0.165 (2) | 0.218 (4) | 0.097 (11) | 0.48 (6) |
O10A | −0.026 (4) | 0.159 (2) | 0.160 (2) | 0.066 (8) | 0.52 (6) |
O11 | 0.3850 (4) | 0.2189 (3) | −0.0963 (2) | 0.0377 (7) | |
C13 | 0.3700 (5) | 0.2749 (4) | −0.1890 (3) | 0.0313 (10) | |
C14 | 0.4968 (5) | 0.3128 (4) | −0.2682 (3) | 0.0362 (10) | |
C15 | 0.4702 (6) | 0.3712 (4) | −0.3677 (3) | 0.0441 (12) | |
H15 | 0.5584 | 0.3922 | −0.4171 | 0.053* | |
C16 | 0.3160 (6) | 0.3980 (4) | −0.3937 (3) | 0.0496 (13) | |
H16 | 0.2996 | 0.4359 | −0.4605 | 0.06* | |
C17 | 0.1854 (6) | 0.3680 (4) | −0.3193 (3) | 0.0432 (12) | |
H17 | 0.0785 | 0.3892 | −0.3348 | 0.052* | |
C18 | 0.2138 (5) | 0.3067 (4) | −0.2222 (3) | 0.0342 (10) | |
N5 | 0.6606 (5) | 0.2957 (4) | −0.2459 (3) | 0.0464 (10) | |
O12 | 0.6875 (4) | 0.2530 (3) | −0.1568 (3) | 0.0561 (9) | |
O13 | 0.7699 (5) | 0.3242 (4) | −0.3168 (3) | 0.0777 (12) | |
N6 | 0.0703 (5) | 0.2818 (4) | −0.1452 (3) | 0.0397 (9) | |
O14 | 0.0863 (4) | 0.1793 (3) | −0.0893 (3) | 0.0648 (11) | |
O15 | −0.0613 (4) | 0.3666 (3) | −0.1394 (3) | 0.0530 (9) | |
H18 | 0.341 (9) | 0.495 (6) | −0.070 (5) | 0.13 (3)* | |
H19 | 0.505 (8) | 0.489 (6) | −0.092 (5) | 0.11 (3)* | |
H20 | 0.783 (7) | 0.239 (5) | 0.079 (4) | 0.07 (2)* | |
H21 | 0.794 (8) | 0.299 (6) | −0.015 (5) | 0.10 (2)* | |
H22 | 0.704 (12) | 0.012 (9) | −0.035 (7) | 0.18 (5)* | |
H23 | 0.714 (10) | 0.008 (8) | 0.043 (6) | 0.14 (4)* | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Y | 0.0247 (2) | 0.0289 (2) | 0.0260 (2) | −0.01168 (16) | −0.00574 (16) | −0.00223 (15) |
OW2 | 0.040 (2) | 0.0318 (17) | 0.0417 (19) | −0.0169 (17) | −0.0122 (17) | 0.0031 (14) |
OW3 | 0.0270 (18) | 0.056 (2) | 0.039 (2) | −0.0198 (16) | −0.0078 (17) | −0.0003 (17) |
OW4 | 0.048 (2) | 0.0350 (19) | 0.055 (2) | −0.0020 (17) | −0.010 (2) | −0.0106 (19) |
O1 | 0.0295 (16) | 0.0450 (17) | 0.0282 (15) | −0.0159 (14) | −0.0015 (13) | −0.0085 (13) |
C1 | 0.032 (2) | 0.024 (2) | 0.031 (2) | −0.0078 (19) | −0.006 (2) | −0.0052 (17) |
C2 | 0.035 (3) | 0.030 (2) | 0.030 (2) | −0.011 (2) | −0.005 (2) | −0.0032 (18) |
C3 | 0.034 (3) | 0.042 (3) | 0.056 (3) | −0.013 (2) | 0.005 (2) | −0.011 (2) |
C4 | 0.063 (4) | 0.061 (3) | 0.033 (3) | −0.033 (3) | 0.011 (3) | −0.009 (2) |
C5 | 0.059 (3) | 0.054 (3) | 0.030 (3) | −0.023 (3) | 0.000 (2) | −0.009 (2) |
C6 | 0.041 (3) | 0.039 (3) | 0.030 (2) | −0.014 (2) | −0.008 (2) | −0.0053 (19) |
N1 | 0.034 (2) | 0.034 (2) | 0.048 (2) | −0.0134 (18) | −0.014 (2) | −0.0022 (18) |
O2 | 0.0414 (19) | 0.0449 (18) | 0.0339 (17) | −0.0125 (15) | −0.0111 (15) | −0.0063 (14) |
O3 | 0.0301 (19) | 0.055 (2) | 0.075 (3) | −0.0101 (16) | −0.0231 (18) | 0.0018 (18) |
N2 | 0.051 (3) | 0.058 (3) | 0.032 (2) | −0.015 (2) | −0.012 (2) | −0.008 (2) |
O4 | 0.078 (3) | 0.084 (3) | 0.081 (3) | −0.054 (2) | −0.039 (2) | 0.014 (2) |
O5 | 0.072 (3) | 0.152 (4) | 0.062 (3) | −0.039 (3) | −0.041 (2) | 0.045 (3) |
O6 | 0.0340 (17) | 0.0466 (18) | 0.0307 (16) | −0.0210 (15) | −0.0083 (14) | 0.0055 (14) |
C7 | 0.033 (2) | 0.026 (2) | 0.031 (2) | −0.0092 (19) | −0.005 (2) | −0.0024 (18) |
C8 | 0.035 (3) | 0.032 (2) | 0.034 (2) | −0.016 (2) | −0.007 (2) | 0.0003 (19) |
C9 | 0.051 (3) | 0.044 (3) | 0.031 (2) | −0.019 (2) | −0.010 (2) | 0.007 (2) |
C10 | 0.056 (3) | 0.055 (3) | 0.034 (3) | −0.023 (3) | −0.003 (3) | 0.008 (2) |
C11 | 0.048 (3) | 0.060 (3) | 0.048 (3) | −0.029 (3) | 0.004 (3) | 0.002 (3) |
C12 | 0.028 (2) | 0.038 (2) | 0.041 (3) | −0.013 (2) | −0.006 (2) | −0.001 (2) |
N3 | 0.040 (2) | 0.059 (3) | 0.037 (2) | −0.019 (2) | −0.015 (2) | 0.008 (2) |
O7 | 0.0397 (19) | 0.062 (2) | 0.0454 (19) | −0.0281 (17) | −0.0161 (16) | 0.0115 (17) |
O8 | 0.062 (3) | 0.132 (4) | 0.078 (3) | −0.051 (3) | −0.047 (2) | 0.048 (3) |
N4 | 0.029 (2) | 0.070 (4) | 0.055 (3) | −0.026 (2) | −0.005 (2) | 0.000 (3) |
O9 | 0.045 (7) | 0.18 (2) | 0.052 (9) | −0.013 (11) | −0.008 (6) | −0.046 (12) |
O9A | 0.048 (7) | 0.079 (9) | 0.129 (18) | −0.012 (5) | −0.022 (10) | −0.056 (9) |
O10 | 0.051 (11) | 0.066 (8) | 0.20 (3) | −0.002 (7) | −0.054 (16) | −0.051 (11) |
O10A | 0.061 (12) | 0.055 (8) | 0.088 (12) | −0.033 (9) | −0.055 (9) | 0.032 (7) |
O11 | 0.0440 (19) | 0.0436 (17) | 0.0313 (17) | −0.0203 (15) | −0.0104 (15) | −0.0042 (14) |
C13 | 0.037 (3) | 0.030 (2) | 0.033 (2) | −0.014 (2) | −0.005 (2) | −0.0111 (18) |
C14 | 0.037 (3) | 0.036 (2) | 0.043 (3) | −0.017 (2) | −0.009 (2) | −0.012 (2) |
C15 | 0.059 (3) | 0.048 (3) | 0.030 (2) | −0.028 (3) | 0.000 (2) | −0.006 (2) |
C16 | 0.066 (4) | 0.059 (3) | 0.030 (3) | −0.028 (3) | −0.016 (3) | −0.001 (2) |
C17 | 0.048 (3) | 0.041 (3) | 0.048 (3) | −0.012 (2) | −0.025 (3) | −0.007 (2) |
C18 | 0.039 (3) | 0.034 (2) | 0.035 (2) | −0.014 (2) | −0.007 (2) | −0.0105 (19) |
N5 | 0.037 (2) | 0.051 (2) | 0.054 (3) | −0.020 (2) | 0.000 (2) | −0.014 (2) |
O12 | 0.045 (2) | 0.064 (2) | 0.063 (2) | −0.0196 (18) | −0.0190 (19) | −0.0060 (19) |
O13 | 0.052 (2) | 0.118 (3) | 0.068 (3) | −0.048 (2) | 0.008 (2) | −0.018 (2) |
N6 | 0.035 (2) | 0.045 (2) | 0.043 (2) | −0.020 (2) | −0.0076 (19) | −0.0047 (19) |
O14 | 0.050 (2) | 0.049 (2) | 0.076 (3) | −0.0216 (18) | −0.004 (2) | 0.0174 (19) |
O15 | 0.034 (2) | 0.0426 (19) | 0.075 (3) | −0.0109 (17) | −0.0045 (19) | −0.0059 (18) |
Geometric parameters (Å, º) top
Y—O11 | 2.217 (3) | C8—C9 | 1.387 (5) |
Y—O6 | 2.246 (3) | C8—N3 | 1.458 (5) |
Y—O1 | 2.279 (3) | C9—C10 | 1.359 (6) |
Y—OW3 | 2.316 (3) | C9—H9 | 0.93 |
Y—OW4 | 2.372 (4) | C10—C11 | 1.383 (6) |
Y—OW2 | 2.389 (3) | C10—H10 | 0.93 |
Y—O7 | 2.605 (3) | C11—C12 | 1.362 (6) |
Y—O2 | 2.608 (3) | C11—H11 | 0.93 |
Y—O12 | 2.754 (4) | C12—N4 | 1.474 (6) |
OW2—H18 | 0.81 (7) | N3—O8 | 1.214 (4) |
OW2—H19 | 0.84 (7) | N3—O7 | 1.239 (4) |
OW3—H20 | 0.83 (5) | N4—O9 | 1.073 (19) |
OW3—H21 | 0.84 (6) | N4—O10A | 1.094 (17) |
OW4—H22 | 0.72 (9) | N4—O9A | 1.332 (13) |
OW4—H23 | 0.69 (8) | N4—O10 | 1.35 (2) |
O1—C1 | 1.283 (5) | O9—O9A | 0.948 (18) |
C1—C6 | 1.413 (5) | O9—O10A | 1.57 (5) |
C1—C2 | 1.427 (6) | O10—O10A | 0.90 (2) |
C2—C3 | 1.390 (6) | O11—C13 | 1.285 (4) |
C2—N1 | 1.454 (5) | C13—C14 | 1.421 (6) |
C3—C4 | 1.382 (6) | C13—C18 | 1.425 (6) |
C3—H3 | 0.93 | C14—C15 | 1.394 (6) |
C4—C5 | 1.358 (7) | C14—N5 | 1.454 (5) |
C4—H4 | 0.93 | C15—C16 | 1.371 (6) |
C5—C6 | 1.391 (6) | C15—H15 | 0.93 |
C5—H5 | 0.93 | C16—C17 | 1.381 (6) |
C6—N2 | 1.465 (6) | C16—H16 | 0.93 |
N1—O3 | 1.221 (4) | C17—C18 | 1.374 (6) |
N1—O2 | 1.238 (4) | C17—H17 | 0.93 |
N2—O4 | 1.198 (5) | C18—N6 | 1.458 (5) |
N2—O5 | 1.205 (4) | N5—O13 | 1.227 (5) |
O6—C7 | 1.284 (4) | N5—O12 | 1.244 (5) |
C7—C8 | 1.411 (5) | N6—O14 | 1.214 (4) |
C7—C12 | 1.424 (5) | N6—O15 | 1.219 (4) |
| | | |
O11—Y—O6 | 86.59 (10) | N1—O2—Y | 130.2 (2) |
O11—Y—O1 | 137.62 (10) | O4—N2—O5 | 122.7 (4) |
O6—Y—O1 | 90.24 (10) | O4—N2—C6 | 119.1 (4) |
O11—Y—OW3 | 130.70 (12) | O5—N2—C6 | 118.2 (4) |
O6—Y—OW3 | 133.41 (12) | C7—O6—Y | 142.8 (3) |
O1—Y—OW3 | 78.89 (11) | O6—C7—C8 | 127.2 (4) |
O11—Y—OW4 | 79.92 (15) | O6—C7—C12 | 121.0 (4) |
O6—Y—OW4 | 78.89 (13) | C8—C7—C12 | 111.8 (4) |
O1—Y—OW4 | 140.63 (15) | C9—C8—C7 | 123.8 (4) |
OW3—Y—OW4 | 81.63 (14) | C9—C8—N3 | 116.1 (4) |
O11—Y—OW2 | 80.62 (11) | C7—C8—N3 | 120.1 (4) |
O6—Y—OW2 | 141.25 (12) | C10—C9—C8 | 120.6 (4) |
O1—Y—OW2 | 75.83 (11) | C10—C9—H9 | 119.7 |
OW3—Y—OW2 | 79.81 (13) | C8—C9—H9 | 119.7 |
OW4—Y—OW2 | 133.34 (15) | C9—C10—C11 | 119.0 (4) |
O11—Y—O7 | 141.97 (10) | C9—C10—H10 | 120.5 |
O6—Y—O7 | 66.56 (9) | C11—C10—H10 | 120.5 |
O1—Y—O7 | 71.75 (10) | C12—C11—C10 | 119.7 (4) |
OW3—Y—O7 | 67.00 (11) | C12—C11—H11 | 120.1 |
OW4—Y—O7 | 69.19 (15) | C10—C11—H11 | 120.1 |
OW2—Y—O7 | 137.03 (11) | C11—C12—C7 | 125.0 (4) |
O11—Y—O2 | 73.81 (10) | C11—C12—N4 | 118.6 (4) |
O6—Y—O2 | 70.49 (9) | C7—C12—N4 | 116.4 (4) |
O1—Y—O2 | 65.39 (9) | O8—N3—O7 | 121.2 (4) |
OW3—Y—O2 | 137.96 (11) | O8—N3—C8 | 119.1 (4) |
OW4—Y—O2 | 140.34 (12) | O7—N3—C8 | 119.7 (3) |
OW2—Y—O2 | 70.83 (12) | N3—O7—Y | 139.0 (3) |
O7—Y—O2 | 117.64 (9) | O9—N4—O10A | 93 (3) |
O11—Y—O12 | 63.23 (10) | O10A—N4—O9A | 122.3 (12) |
O6—Y—O12 | 137.18 (10) | O9—N4—O10 | 120.7 (18) |
O1—Y—O12 | 132.58 (10) | O9A—N4—O10 | 119.7 (11) |
OW3—Y—O12 | 67.47 (11) | O9—N4—C12 | 127.0 (10) |
OW4—Y—O12 | 67.00 (13) | O10A—N4—C12 | 124.3 (8) |
OW2—Y—O12 | 66.36 (11) | O9A—N4—C12 | 113.2 (10) |
O7—Y—O12 | 119.70 (10) | O10—N4—C12 | 111.8 (14) |
O2—Y—O12 | 122.60 (9) | O9A—O9—N4 | 82.2 (14) |
Y—OW2—H18 | 119 (5) | O9A—O9—O10A | 113 (2) |
Y—OW2—H19 | 128 (4) | O9—O9A—N4 | 52.9 (13) |
H18—OW2—H19 | 109 (6) | O10A—O10—N4 | 53.8 (11) |
Y—OW3—H20 | 126 (4) | O10—O10A—N4 | 84.7 (15) |
Y—OW3—H21 | 128 (4) | O10—O10A—O9 | 115 (2) |
H20—OW3—H21 | 102 (5) | C13—O11—Y | 138.2 (3) |
Y—OW4—H22 | 138 (8) | O11—C13—C14 | 126.9 (4) |
Y—OW4—H23 | 119 (7) | O11—C13—C18 | 120.7 (4) |
H22—OW4—H23 | 101 (8) | C14—C13—C18 | 112.5 (4) |
C1—O1—Y | 123.7 (2) | C15—C14—C13 | 123.0 (4) |
O1—C1—C6 | 123.1 (4) | C15—C14—N5 | 117.1 (4) |
O1—C1—C2 | 124.1 (4) | C13—C14—N5 | 119.8 (4) |
C6—C1—C2 | 112.7 (4) | C16—C15—C14 | 120.9 (4) |
C3—C2—C1 | 123.3 (4) | C16—C15—H15 | 119.5 |
C3—C2—N1 | 117.6 (4) | C14—C15—H15 | 119.5 |
C1—C2—N1 | 119.1 (4) | C15—C16—C17 | 119.0 (4) |
C4—C3—C2 | 120.2 (4) | C15—C16—H16 | 120.5 |
C4—C3—H3 | 119.9 | C17—C16—H16 | 120.5 |
C2—C3—H3 | 119.9 | C18—C17—C16 | 119.8 (4) |
C5—C4—C3 | 119.3 (5) | C18—C17—H17 | 120.1 |
C5—C4—H4 | 120.4 | C16—C17—H17 | 120.1 |
C3—C4—H4 | 120.4 | C17—C18—C13 | 124.7 (4) |
C4—C5—C6 | 120.4 (4) | C17—C18—N6 | 117.8 (4) |
C4—C5—H5 | 119.8 | C13—C18—N6 | 117.3 (4) |
C6—C5—H5 | 119.8 | O13—N5—O12 | 121.6 (4) |
C5—C6—C1 | 123.9 (4) | O13—N5—C14 | 118.3 (4) |
C5—C6—N2 | 117.2 (4) | O12—N5—C14 | 120.1 (4) |
C1—C6—N2 | 118.9 (4) | N5—O12—Y | 132.6 (3) |
O3—N1—O2 | 122.1 (4) | O14—N6—O15 | 122.8 (4) |
O3—N1—C2 | 117.7 (4) | O14—N6—C18 | 119.4 (4) |
O2—N1—C2 | 120.1 (3) | O15—N6—C18 | 117.7 (4) |
| | | |
O11—Y—O1—C1 | 78.6 (3) | OW2—Y—O7—N3 | 141.6 (4) |
O6—Y—O1—C1 | −6.6 (3) | O2—Y—O7—N3 | 50.5 (5) |
OW3—Y—O1—C1 | −141.0 (3) | O12—Y—O7—N3 | −132.2 (4) |
OW4—Y—O1—C1 | −79.3 (3) | C11—C12—N4—O9 | −110 (3) |
OW2—Y—O1—C1 | 136.8 (3) | C7—C12—N4—O9 | 71 (3) |
O7—Y—O1—C1 | −71.8 (3) | C11—C12—N4—O10A | 124 (2) |
O2—Y—O1—C1 | 61.7 (3) | C7—C12—N4—O10A | −55 (3) |
O12—Y—O1—C1 | 174.3 (3) | C11—C12—N4—O9A | −60.0 (17) |
Y—O1—C1—C6 | 119.2 (4) | C7—C12—N4—O9A | 121.1 (17) |
Y—O1—C1—C2 | −59.2 (5) | C11—C12—N4—O10 | 79 (2) |
O1—C1—C2—C3 | 178.0 (4) | C7—C12—N4—O10 | −100 (2) |
C6—C1—C2—C3 | −0.5 (6) | O10A—N4—O9—O9A | −135.3 (18) |
O1—C1—C2—N1 | −4.2 (6) | O10—N4—O9—O9A | −103 (3) |
C6—C1—C2—N1 | 177.3 (3) | C12—N4—O9—O9A | 87 (2) |
C1—C2—C3—C4 | −2.2 (7) | O9A—N4—O9—O10A | 135.3 (18) |
N1—C2—C3—C4 | 179.9 (4) | O10—N4—O9—O10A | 32.6 (19) |
C2—C3—C4—C5 | 2.0 (7) | C12—N4—O9—O10A | −138 (3) |
C3—C4—C5—C6 | 1.0 (8) | O10A—O9—O9A—N4 | −32.2 (12) |
C4—C5—C6—C1 | −4.1 (7) | O10A—N4—O9A—O9 | 56 (3) |
C4—C5—C6—N2 | 178.2 (4) | O10—N4—O9A—O9 | 105 (3) |
O1—C1—C6—C5 | −174.9 (4) | C12—N4—O9A—O9 | −119.7 (13) |
C2—C1—C6—C5 | 3.7 (6) | O9—N4—O10—O10A | −54 (4) |
O1—C1—C6—N2 | 2.8 (6) | O9A—N4—O10—O10A | −107 (3) |
C2—C1—C6—N2 | −178.6 (4) | C12—N4—O10—O10A | 117.6 (15) |
C3—C2—N1—O3 | 22.7 (5) | N4—O10—O10A—O9 | 31.7 (13) |
C1—C2—N1—O3 | −155.3 (4) | O9—N4—O10A—O10 | 136 (2) |
C3—C2—N1—O2 | −154.9 (4) | O9A—N4—O10A—O10 | 100 (3) |
C1—C2—N1—O2 | 27.1 (6) | C12—N4—O10A—O10 | −84.7 (19) |
O3—N1—O2—Y | −170.6 (3) | O9A—N4—O10A—O9 | −36.0 (14) |
C2—N1—O2—Y | 6.9 (5) | O10—N4—O10A—O9 | −136 (2) |
O11—Y—O2—N1 | 152.6 (3) | C12—N4—O10A—O9 | 140 (2) |
O6—Y—O2—N1 | 60.5 (3) | O9A—O9—O10A—O10 | −1 (3) |
O1—Y—O2—N1 | −39.1 (3) | N4—O9—O10A—O10 | −50 (2) |
OW3—Y—O2—N1 | −73.6 (4) | O9A—O9—O10A—N4 | 49.3 (17) |
OW4—Y—O2—N1 | 102.1 (4) | O6—Y—O11—C13 | 161.9 (4) |
OW2—Y—O2—N1 | −121.9 (3) | O1—Y—O11—C13 | 75.3 (4) |
O7—Y—O2—N1 | 11.9 (3) | OW3—Y—O11—C13 | −49.2 (4) |
O12—Y—O2—N1 | −165.3 (3) | OW4—Y—O11—C13 | −118.8 (4) |
C5—C6—N2—O4 | −142.5 (5) | OW2—Y—O11—C13 | 18.6 (4) |
C1—C6—N2—O4 | 39.7 (6) | O7—Y—O11—C13 | −154.4 (4) |
C5—C6—N2—O5 | 37.0 (6) | O2—Y—O11—C13 | 91.2 (4) |
C1—C6—N2—O5 | −140.8 (5) | O12—Y—O11—C13 | −49.6 (4) |
O11—Y—O6—C7 | 173.6 (4) | Y—O11—C13—C14 | 50.2 (6) |
O1—Y—O6—C7 | −48.7 (4) | Y—O11—C13—C18 | −129.3 (4) |
OW3—Y—O6—C7 | 26.1 (5) | O11—C13—C14—C15 | 178.7 (4) |
OW4—Y—O6—C7 | 93.2 (5) | C18—C13—C14—C15 | −1.8 (6) |
OW2—Y—O6—C7 | −116.0 (4) | O11—C13—C14—N5 | −3.8 (6) |
O7—Y—O6—C7 | 21.2 (4) | C18—C13—C14—N5 | 175.6 (4) |
O2—Y—O6—C7 | −112.4 (5) | C13—C14—C15—C16 | 1.6 (7) |
O12—Y—O6—C7 | 130.3 (4) | N5—C14—C15—C16 | −175.9 (4) |
Y—O6—C7—C8 | −25.5 (7) | C14—C15—C16—C17 | 0.9 (7) |
Y—O6—C7—C12 | 155.3 (3) | C15—C16—C17—C18 | −3.1 (7) |
O6—C7—C8—C9 | −179.8 (4) | C16—C17—C18—C13 | 3.0 (7) |
C12—C7—C8—C9 | −0.5 (6) | C16—C17—C18—N6 | 177.4 (4) |
O6—C7—C8—N3 | 0.0 (7) | O11—C13—C18—C17 | 179.0 (4) |
C12—C7—C8—N3 | 179.3 (4) | C14—C13—C18—C17 | −0.5 (6) |
C7—C8—C9—C10 | 0.3 (7) | O11—C13—C18—N6 | 4.6 (6) |
N3—C8—C9—C10 | −179.5 (4) | C14—C13—C18—N6 | −175.0 (4) |
C8—C9—C10—C11 | 0.5 (8) | C15—C14—N5—O13 | −5.7 (6) |
C9—C10—C11—C12 | −1.1 (8) | C13—C14—N5—O13 | 176.8 (4) |
C10—C11—C12—C7 | 1.0 (8) | C15—C14—N5—O12 | 174.5 (4) |
C10—C11—C12—N4 | −177.8 (5) | C13—C14—N5—O12 | −3.1 (6) |
O6—C7—C12—C11 | 179.2 (4) | O13—N5—O12—Y | 158.6 (3) |
C8—C7—C12—C11 | −0.2 (6) | C14—N5—O12—Y | −21.5 (6) |
O6—C7—C12—N4 | −2.0 (6) | O11—Y—O12—N5 | 35.6 (4) |
C8—C7—C12—N4 | 178.6 (4) | O6—Y—O12—N5 | 85.7 (4) |
C9—C8—N3—O8 | 14.2 (7) | O1—Y—O12—N5 | −95.7 (4) |
C7—C8—N3—O8 | −165.6 (4) | OW3—Y—O12—N5 | −144.0 (4) |
C9—C8—N3—O7 | −164.2 (4) | OW4—Y—O12—N5 | 125.7 (4) |
C7—C8—N3—O7 | 15.9 (6) | OW2—Y—O12—N5 | −55.6 (4) |
O8—N3—O7—Y | 167.2 (4) | O7—Y—O12—N5 | 172.3 (4) |
C8—N3—O7—Y | −14.4 (7) | O2—Y—O12—N5 | −10.5 (4) |
O11—Y—O7—N3 | −48.6 (5) | C17—C18—N6—O14 | 134.5 (4) |
O6—Y—O7—N3 | 0.1 (4) | C13—C18—N6—O14 | −50.6 (6) |
O1—Y—O7—N3 | 98.6 (5) | C17—C18—N6—O15 | −46.1 (6) |
OW3—Y—O7—N3 | −176.0 (5) | C13—C18—N6—O15 | 128.7 (4) |
OW4—Y—O7—N3 | −86.4 (5) | | |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
OW2—H19···O1i | 0.84 (7) | 2.10 (7) | 2.920 (4) | 164 (6) |
OW2—H18···O3ii | 0.81 (7) | 2.22 (7) | 2.946 (5) | 150 (6) |
OW3—H20···O10iii | 0.83 (5) | 2.21 (6) | 3.03 (4) | 169 (5) |
OW3—H21···O14iii | 0.84 (6) | 2.51 (6) | 3.115 (5) | 130 (5) |
OW3—H21···O15iii | 0.84 (6) | 1.98 (6) | 2.813 (5) | 174 (6) |
OW4—H22···O6iv | 0.72 (9) | 2.40 (9) | 3.022 (6) | 145 (10) |
OW4—H22···O9iv | 0.72 (9) | 2.25 (10) | 2.794 (17) | 133 (10) |
OW4—H23···O14iv | 0.69 (8) | 2.31 (8) | 2.904 (5) | 146 (9) |
Symmetry codes: (i) −x+1, −y+1, −z; (ii) −x, −y+1, −z; (iii) x+1, y, z; (iv) −x+1, −y, −z. |
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