Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806030212/ng2064sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536806030212/ng2064Isup2.hkl |
CCDC reference: 621423
Data collection: RAPID-AUTO (Rigaku, 1998); cell refinement: RAPID-AUTO; data reduction: CrystalStructure (Rigaku/MSC, 2002); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 (Farrugia, 1997); software used to prepare material for publication: SHELXL97.
[Gd2(C4H5O2)6(C12H8N2)2]·2H2O | Z = 1 |
Mr = 1221.42 | F(000) = 606 |
Triclinic, P1 | Dx = 1.713 Mg m−3 |
Hall symbol: -P 1 | Mo Kα radiation, λ = 0.71069 Å |
a = 10.783 (2) Å | Cell parameters from 10877 reflections |
b = 10.894 (2) Å | θ = 3.2–27.6° |
c = 11.628 (2) Å | µ = 2.85 mm−1 |
α = 69.59 (2)° | T = 293 K |
β = 77.14 (2)° | Plate, colorless |
γ = 68.44 (2)° | 0.33 × 0.23 × 0.06 mm |
V = 1183.7 (4) Å3 |
Rigaku R-AXIS RAPID diffractometer | 4527 independent reflections |
Radiation source: fine-focus sealed tube | 4159 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.040 |
Detector resolution: 10.00 pixels mm-1 | θmax = 25.8°, θmin = 3.2° |
ω scans | h = −13→13 |
Absorption correction: multi-scan (ABSCOR; Higashi, 1995) | k = −13→10 |
Tmin = 0.471, Tmax = 0.848 | l = −14→14 |
10058 measured reflections |
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)] = 0.030 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.077 | H atoms treated by a mixture of independent and constrained refinement |
S = 1.06 | w = 1/[σ2(Fo2) + (0.0379P)2 + 0.5838P] where P = (Fo2 + 2Fc2)/3 |
4527 reflections | (Δ/σ)max = 0.002 |
316 parameters | Δρmax = 1.21 e Å−3 |
3 restraints | Δρmin = −0.81 e Å−3 |
Experimental. IR (KBr, ν cm-1): 1658, 1576, 1525, 1435, 846, 739. |
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 | ||
Gd | 0.358181 (16) | 0.564213 (18) | 0.626282 (16) | 0.02800 (8) | |
O1 | 0.1928 (3) | 0.4603 (3) | 0.7561 (3) | 0.0446 (7) | |
O2 | 0.3867 (3) | 0.3796 (3) | 0.8294 (3) | 0.0413 (7) | |
O3 | 0.3822 (3) | 0.7931 (3) | 0.5151 (3) | 0.0402 (7) | |
O4 | 0.4756 (3) | 0.3622 (3) | 0.5690 (3) | 0.0364 (6) | |
O5 | 0.2645 (3) | 0.5834 (3) | 0.4516 (3) | 0.0407 (7) | |
O6 | 0.5770 (3) | 0.5214 (3) | 0.6745 (3) | 0.0398 (7) | |
O7 | 0.6389 (6) | 0.1824 (7) | 0.7901 (6) | 0.1121 (19) | |
N1 | 0.3090 (3) | 0.6892 (4) | 0.7906 (3) | 0.0371 (8) | |
N2 | 0.1243 (3) | 0.7520 (4) | 0.6374 (3) | 0.0364 (7) | |
C1 | 0.3938 (5) | 0.6539 (5) | 0.8717 (4) | 0.0442 (10) | |
H1 | 0.4667 | 0.5738 | 0.8762 | 0.053* | |
C2 | 0.3795 (5) | 0.7308 (6) | 0.9511 (4) | 0.0510 (11) | |
H2 | 0.4405 | 0.7008 | 1.0081 | 0.061* | |
C3 | 0.2757 (5) | 0.8493 (6) | 0.9438 (4) | 0.0529 (12) | |
H3 | 0.2669 | 0.9032 | 0.9938 | 0.063* | |
C4 | 0.1819 (5) | 0.8904 (5) | 0.8610 (4) | 0.0413 (10) | |
C5 | 0.0661 (5) | 1.0126 (5) | 0.8495 (5) | 0.0515 (12) | |
H5 | 0.0567 | 1.0739 | 0.8924 | 0.062* | |
C6 | −0.0280 (5) | 1.0395 (5) | 0.7785 (5) | 0.0524 (12) | |
H6 | −0.1031 | 1.1174 | 0.7755 | 0.063* | |
C7 | −0.0162 (4) | 0.9508 (5) | 0.7066 (4) | 0.0425 (10) | |
C8 | −0.1159 (4) | 0.9696 (5) | 0.6375 (5) | 0.0514 (12) | |
H8 | −0.1950 | 1.0434 | 0.6348 | 0.062* | |
C9 | −0.0962 (5) | 0.8797 (6) | 0.5751 (5) | 0.0528 (12) | |
H9 | −0.1638 | 0.8877 | 0.5326 | 0.063* | |
C10 | 0.0263 (4) | 0.7738 (5) | 0.5742 (4) | 0.0465 (11) | |
H10 | 0.0397 | 0.7159 | 0.5267 | 0.056* | |
C11 | 0.1025 (4) | 0.8365 (4) | 0.7070 (4) | 0.0324 (8) | |
C12 | 0.2016 (4) | 0.8054 (4) | 0.7860 (4) | 0.0333 (8) | |
C13 | 0.2680 (4) | 0.3803 (4) | 0.8389 (4) | 0.0377 (9) | |
C14 | 0.2155 (5) | 0.2844 (5) | 0.9504 (4) | 0.0504 (11) | |
C15 | 0.0790 (7) | 0.3107 (8) | 0.9749 (6) | 0.092 (2) | |
H15A | 0.0436 | 0.2535 | 1.0437 | 0.110* | |
H15B | 0.0220 | 0.3857 | 0.9226 | 0.110* | |
C16 | 0.3103 (7) | 0.1733 (7) | 1.0239 (6) | 0.087 (2) | |
H16A | 0.2685 | 0.1061 | 1.0766 | 0.131* | |
H16B | 0.3428 | 0.2071 | 1.0735 | 0.131* | |
H16C | 0.3839 | 0.1315 | 0.9716 | 0.131* | |
C17 | 0.4849 (4) | 0.7574 (4) | 0.4445 (4) | 0.0332 (8) | |
C18 | 0.5644 (5) | 0.8533 (5) | 0.3798 (4) | 0.0424 (10) | |
C19 | 0.4885 (6) | 1.0045 (5) | 0.3438 (6) | 0.0665 (15) | |
H19A | 0.5502 | 1.0561 | 0.3208 | 0.100* | |
H19B | 0.4265 | 1.0270 | 0.4124 | 0.100* | |
H19C | 0.4401 | 1.0273 | 0.2752 | 0.100* | |
C20 | 0.6970 (5) | 0.8017 (6) | 0.3638 (5) | 0.0595 (14) | |
H20A | 0.7388 | 0.7070 | 0.3928 | 0.071* | |
H20B | 0.7481 | 0.8602 | 0.3236 | 0.071* | |
C21 | 0.3029 (4) | 0.5235 (4) | 0.3688 (4) | 0.0341 (9) | |
C22 | 0.1995 (4) | 0.5044 (5) | 0.3145 (4) | 0.0412 (10) | |
C23 | 0.0706 (5) | 0.5638 (7) | 0.3435 (6) | 0.0706 (17) | |
H23A | 0.0065 | 0.5516 | 0.3104 | 0.085* | |
H23B | 0.0441 | 0.6177 | 0.3969 | 0.085* | |
C24 | 0.2474 (6) | 0.4182 (8) | 0.2306 (7) | 0.082 (2) | |
H24A | 0.1732 | 0.3996 | 0.2152 | 0.123* | |
H24B | 0.3126 | 0.3327 | 0.2678 | 0.123* | |
H24C | 0.2878 | 0.4659 | 0.1542 | 0.123* | |
H71 | 0.560 (4) | 0.228 (9) | 0.817 (7) | 0.150* | |
H72 | 0.644 (8) | 0.213 (9) | 0.7104 (11) | 0.150* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Gd | 0.02317 (11) | 0.03131 (12) | 0.03092 (12) | −0.00962 (8) | −0.00163 (8) | −0.01057 (8) |
O1 | 0.0367 (16) | 0.0518 (19) | 0.0442 (17) | −0.0225 (15) | −0.0036 (14) | −0.0044 (15) |
O2 | 0.0359 (16) | 0.0428 (17) | 0.0440 (16) | −0.0145 (13) | −0.0063 (13) | −0.0078 (13) |
O3 | 0.0309 (15) | 0.0384 (16) | 0.0482 (17) | −0.0106 (13) | 0.0044 (13) | −0.0146 (14) |
O4 | 0.0385 (15) | 0.0329 (15) | 0.0424 (15) | −0.0132 (13) | −0.0041 (13) | −0.0149 (13) |
O5 | 0.0300 (15) | 0.0514 (18) | 0.0441 (16) | −0.0071 (13) | −0.0078 (12) | −0.0220 (14) |
O6 | 0.0278 (15) | 0.0550 (19) | 0.0414 (16) | −0.0143 (13) | −0.0038 (12) | −0.0186 (14) |
O7 | 0.091 (4) | 0.120 (5) | 0.113 (4) | 0.014 (3) | −0.031 (3) | −0.058 (4) |
N1 | 0.0376 (19) | 0.0397 (19) | 0.0350 (18) | −0.0137 (16) | −0.0029 (15) | −0.0115 (15) |
N2 | 0.0299 (17) | 0.0412 (19) | 0.0368 (18) | −0.0111 (15) | −0.0007 (14) | −0.0119 (15) |
C1 | 0.042 (2) | 0.056 (3) | 0.039 (2) | −0.015 (2) | −0.0074 (19) | −0.016 (2) |
C2 | 0.045 (3) | 0.064 (3) | 0.047 (3) | −0.015 (2) | −0.009 (2) | −0.020 (2) |
C3 | 0.064 (3) | 0.065 (3) | 0.046 (3) | −0.032 (3) | 0.002 (2) | −0.029 (2) |
C4 | 0.043 (2) | 0.045 (2) | 0.041 (2) | −0.021 (2) | 0.0064 (19) | −0.017 (2) |
C5 | 0.055 (3) | 0.046 (3) | 0.054 (3) | −0.014 (2) | 0.007 (2) | −0.025 (2) |
C6 | 0.047 (3) | 0.045 (3) | 0.053 (3) | −0.005 (2) | 0.007 (2) | −0.017 (2) |
C7 | 0.034 (2) | 0.039 (2) | 0.042 (2) | −0.0083 (19) | 0.0060 (19) | −0.0071 (19) |
C8 | 0.027 (2) | 0.057 (3) | 0.056 (3) | −0.001 (2) | −0.003 (2) | −0.014 (2) |
C9 | 0.032 (2) | 0.066 (3) | 0.056 (3) | −0.010 (2) | −0.008 (2) | −0.017 (3) |
C10 | 0.035 (2) | 0.056 (3) | 0.051 (3) | −0.012 (2) | −0.008 (2) | −0.019 (2) |
C11 | 0.0251 (18) | 0.035 (2) | 0.034 (2) | −0.0092 (16) | 0.0058 (16) | −0.0113 (17) |
C12 | 0.032 (2) | 0.035 (2) | 0.0317 (19) | −0.0120 (17) | 0.0017 (16) | −0.0088 (17) |
C13 | 0.043 (2) | 0.038 (2) | 0.037 (2) | −0.019 (2) | −0.0006 (19) | −0.0129 (18) |
C14 | 0.061 (3) | 0.055 (3) | 0.040 (2) | −0.033 (3) | 0.001 (2) | −0.009 (2) |
C15 | 0.073 (4) | 0.108 (6) | 0.075 (4) | −0.053 (4) | 0.012 (3) | 0.010 (4) |
C16 | 0.100 (5) | 0.080 (5) | 0.073 (4) | −0.051 (4) | −0.024 (4) | 0.020 (3) |
C17 | 0.032 (2) | 0.034 (2) | 0.035 (2) | −0.0098 (17) | −0.0086 (17) | −0.0086 (17) |
C18 | 0.045 (2) | 0.041 (2) | 0.045 (2) | −0.021 (2) | 0.000 (2) | −0.013 (2) |
C19 | 0.065 (3) | 0.045 (3) | 0.084 (4) | −0.025 (3) | −0.003 (3) | −0.007 (3) |
C20 | 0.049 (3) | 0.058 (3) | 0.076 (4) | −0.029 (3) | 0.009 (3) | −0.023 (3) |
C21 | 0.029 (2) | 0.038 (2) | 0.037 (2) | −0.0116 (17) | −0.0071 (17) | −0.0089 (18) |
C22 | 0.032 (2) | 0.050 (3) | 0.050 (2) | −0.0164 (19) | −0.0070 (19) | −0.019 (2) |
C23 | 0.041 (3) | 0.107 (5) | 0.091 (4) | −0.024 (3) | −0.009 (3) | −0.059 (4) |
C24 | 0.051 (3) | 0.120 (6) | 0.117 (5) | −0.030 (3) | −0.007 (3) | −0.083 (5) |
Gd—O1 | 2.415 (3) | C7—C8 | 1.398 (7) |
Gd—O2 | 2.505 (3) | C7—C11 | 1.419 (6) |
Gd—O3 | 2.456 (3) | C8—C9 | 1.344 (7) |
Gd—O4 | 2.343 (3) | C8—H8 | 0.9300 |
Gd—O4i | 2.644 (3) | C9—C10 | 1.399 (7) |
Gd—O5 | 2.377 (3) | C9—H9 | 0.9300 |
Gd—O6 | 2.387 (3) | C10—H10 | 0.9300 |
Gd—N1 | 2.573 (3) | C11—C12 | 1.433 (6) |
Gd—N2 | 2.610 (3) | C13—C14 | 1.503 (6) |
Gd—Gdi | 3.9574 (11) | C14—C15 | 1.375 (8) |
O1—C13 | 1.259 (5) | C14—C16 | 1.413 (8) |
O2—C13 | 1.257 (5) | C15—H15A | 0.9300 |
O3—C17 | 1.247 (5) | C15—H15B | 0.9300 |
O4—C17i | 1.268 (5) | C16—H16A | 0.9600 |
O4—Gdi | 2.644 (3) | C16—H16B | 0.9600 |
O5—C21 | 1.260 (5) | C16—H16C | 0.9600 |
O6—C21i | 1.260 (5) | C17—O4i | 1.268 (5) |
O7—H71 | 0.87 (8) | C17—C18 | 1.489 (6) |
O7—H72 | 0.865 (17) | C18—C20 | 1.326 (7) |
N1—C1 | 1.320 (6) | C18—C19 | 1.496 (7) |
N1—C12 | 1.360 (5) | C19—H19A | 0.9600 |
N2—C10 | 1.323 (5) | C19—H19B | 0.9600 |
N2—C11 | 1.354 (5) | C19—H19C | 0.9600 |
C1—C2 | 1.400 (6) | C20—H20A | 0.9300 |
C1—H1 | 0.9300 | C20—H20B | 0.9300 |
C2—C3 | 1.352 (7) | C21—O6i | 1.260 (5) |
C2—H2 | 0.9300 | C21—C22 | 1.503 (5) |
C3—C4 | 1.397 (7) | C22—C23 | 1.321 (7) |
C3—H3 | 0.9300 | C22—C24 | 1.469 (7) |
C4—C12 | 1.414 (6) | C23—H23A | 0.9300 |
C4—C5 | 1.442 (7) | C23—H23B | 0.9300 |
C5—C6 | 1.335 (7) | C24—H24A | 0.9600 |
C5—H5 | 0.9300 | C24—H24B | 0.9600 |
C6—C7 | 1.440 (7) | C24—H24C | 0.9600 |
C6—H6 | 0.9300 | ||
O1—Gd—O2 | 52.79 (10) | C12—C4—C5 | 118.7 (4) |
O1—Gd—O3 | 140.15 (10) | C6—C5—C4 | 121.3 (5) |
O1—Gd—O4 | 90.63 (11) | C6—C5—H5 | 119.4 |
O1—Gd—O4i | 159.53 (10) | C4—C5—H5 | 119.4 |
O1—Gd—O5 | 88.41 (11) | C5—C6—C7 | 121.7 (5) |
O1—Gd—O6 | 126.20 (11) | C5—C6—H6 | 119.2 |
O1—Gd—N1 | 84.04 (11) | C7—C6—H6 | 119.2 |
O1—Gd—N2 | 69.45 (11) | C8—C7—C11 | 117.8 (4) |
O2—Gd—O3 | 142.66 (10) | C8—C7—C6 | 123.7 (4) |
O2—Gd—O4 | 76.87 (10) | C11—C7—C6 | 118.5 (4) |
O2—Gd—O4i | 134.22 (9) | C9—C8—C7 | 119.2 (4) |
O2—Gd—O5 | 130.06 (10) | C9—C8—H8 | 120.4 |
O2—Gd—O6 | 73.54 (10) | C7—C8—H8 | 120.4 |
O2—Gd—N1 | 73.86 (10) | C8—C9—C10 | 119.8 (5) |
O2—Gd—N2 | 109.78 (10) | C8—C9—H9 | 120.1 |
O3—Gd—O4 | 125.45 (10) | C10—C9—H9 | 120.1 |
O3—Gd—O4i | 50.44 (9) | N2—C10—C9 | 123.3 (4) |
O3—Gd—O5 | 87.10 (11) | N2—C10—H10 | 118.3 |
O3—Gd—O6 | 81.26 (10) | C9—C10—H10 | 118.3 |
O3—Gd—N1 | 74.03 (10) | N2—C11—C7 | 122.2 (4) |
O3—Gd—N2 | 70.99 (10) | N2—C11—C12 | 118.1 (3) |
O4—Gd—O4i | 75.10 (10) | C7—C11—C12 | 119.7 (4) |
O4—Gd—O5 | 73.13 (10) | N1—C12—C4 | 122.2 (4) |
O4—Gd—O6 | 79.69 (10) | N1—C12—C11 | 117.9 (3) |
O4—Gd—N1 | 146.80 (11) | C4—C12—C11 | 119.8 (4) |
O4—Gd—N2 | 144.12 (10) | O2—C13—O1 | 120.8 (4) |
O5—Gd—O4i | 73.58 (9) | O2—C13—C14 | 119.5 (4) |
O5—Gd—O6 | 136.08 (9) | O1—C13—C14 | 119.7 (4) |
O5—Gd—N1 | 139.09 (11) | C15—C14—C16 | 124.3 (5) |
O5—Gd—N2 | 76.67 (10) | C15—C14—C13 | 118.1 (5) |
O6—Gd—O4i | 66.38 (9) | C16—C14—C13 | 117.6 (5) |
O6—Gd—N1 | 77.31 (10) | C14—C15—H15A | 120.0 |
O6—Gd—N2 | 136.17 (10) | C14—C15—H15B | 120.0 |
N1—Gd—N2 | 63.01 (11) | H15A—C15—H15B | 120.0 |
N1—Gd—O4i | 115.92 (9) | C14—C16—H16A | 109.5 |
N2—Gd—O4i | 114.21 (10) | C14—C16—H16B | 109.5 |
O4—Gd—Gdi | 40.21 (7) | H16A—C16—H16B | 109.5 |
O5—Gd—Gdi | 68.86 (7) | C14—C16—H16C | 109.5 |
O6—Gd—Gdi | 68.07 (7) | H16A—C16—H16C | 109.5 |
O1—Gd—Gdi | 129.23 (8) | H16B—C16—H16C | 109.5 |
O3—Gd—Gdi | 85.29 (7) | O3—C17—O4i | 120.2 (4) |
O2—Gd—Gdi | 109.36 (7) | O3—C17—C18 | 119.9 (4) |
N1—Gd—Gdi | 141.94 (8) | O4i—C17—C18 | 119.9 (4) |
N2—Gd—Gdi | 138.90 (8) | C20—C18—C17 | 118.9 (4) |
O4i—Gd—Gdi | 34.89 (6) | C20—C18—C19 | 123.9 (5) |
C13—O1—Gd | 95.3 (2) | C17—C18—C19 | 117.0 (4) |
C13—O2—Gd | 91.1 (3) | C18—C19—H19A | 109.5 |
C17—O3—Gd | 98.5 (2) | C18—C19—H19B | 109.5 |
C17i—O4—Gd | 165.5 (3) | H19A—C19—H19B | 109.5 |
C17i—O4—Gdi | 89.1 (2) | C18—C19—H19C | 109.5 |
Gd—O4—Gdi | 104.90 (10) | H19A—C19—H19C | 109.5 |
C21—O5—Gd | 134.5 (3) | H19B—C19—H19C | 109.5 |
C21i—O6—Gd | 138.1 (3) | C18—C20—H20A | 120.0 |
H71—O7—H72 | 106 (8) | C18—C20—H20B | 120.0 |
C1—N1—C12 | 117.8 (4) | H20A—C20—H20B | 120.0 |
C1—N1—Gd | 121.8 (3) | O5—C21—O6i | 125.0 (4) |
C12—N1—Gd | 119.8 (3) | O5—C21—C22 | 118.8 (3) |
C10—N2—C11 | 117.5 (4) | O6i—C21—C22 | 116.2 (3) |
C10—N2—Gd | 123.5 (3) | C23—C22—C24 | 122.5 (4) |
C11—N2—Gd | 118.9 (3) | C23—C22—C21 | 119.8 (4) |
N1—C1—C2 | 123.4 (5) | C24—C22—C21 | 117.7 (4) |
N1—C1—H1 | 118.3 | C22—C23—H23A | 120.0 |
C2—C1—H1 | 118.3 | C22—C23—H23B | 120.0 |
C3—C2—C1 | 119.1 (5) | H23A—C23—H23B | 120.0 |
C3—C2—H2 | 120.4 | C22—C24—H24A | 109.5 |
C1—C2—H2 | 120.4 | C22—C24—H24B | 109.5 |
C2—C3—C4 | 119.8 (4) | H24A—C24—H24B | 109.5 |
C2—C3—H3 | 120.1 | C22—C24—H24C | 109.5 |
C4—C3—H3 | 120.1 | H24A—C24—H24C | 109.5 |
C3—C4—C12 | 117.6 (4) | H24B—C24—H24C | 109.5 |
C3—C4—C5 | 123.7 (4) | ||
O4—Gd—O1—C13 | 73.0 (3) | O4i—Gd—N1—C12 | 92.4 (3) |
O5—Gd—O1—C13 | 146.1 (3) | Gdi—Gd—N1—C12 | 123.3 (3) |
O6—Gd—O1—C13 | −4.7 (3) | O4—Gd—N2—C10 | −17.9 (4) |
O3—Gd—O1—C13 | −130.4 (3) | O5—Gd—N2—C10 | 15.3 (3) |
O2—Gd—O1—C13 | 0.0 (2) | O6—Gd—N2—C10 | 160.6 (3) |
N1—Gd—O1—C13 | −74.2 (3) | O1—Gd—N2—C10 | −78.0 (3) |
N2—Gd—O1—C13 | −137.6 (3) | O3—Gd—N2—C10 | 106.9 (4) |
O4i—Gd—O1—C13 | 118.1 (3) | O2—Gd—N2—C10 | −112.8 (3) |
Gdi—Gd—O1—C13 | 85.3 (3) | N1—Gd—N2—C10 | −171.8 (4) |
O4—Gd—O2—C13 | −101.1 (2) | O4i—Gd—N2—C10 | 80.2 (4) |
O5—Gd—O2—C13 | −46.9 (3) | Gdi—Gd—N2—C10 | 48.7 (4) |
O6—Gd—O2—C13 | 176.0 (3) | O4—Gd—N2—C11 | 165.2 (2) |
O1—Gd—O2—C13 | 0.0 (2) | O5—Gd—N2—C11 | −161.6 (3) |
O3—Gd—O2—C13 | 126.4 (2) | O6—Gd—N2—C11 | −16.3 (3) |
N1—Gd—O2—C13 | 94.8 (3) | O1—Gd—N2—C11 | 105.1 (3) |
N2—Gd—O2—C13 | 42.1 (3) | O3—Gd—N2—C11 | −70.1 (3) |
O4i—Gd—O2—C13 | −154.5 (2) | O2—Gd—N2—C11 | 70.3 (3) |
Gdi—Gd—O2—C13 | −125.1 (2) | N1—Gd—N2—C11 | 11.3 (3) |
O4—Gd—O3—C17 | −11.8 (3) | O4i—Gd—N2—C11 | −96.7 (3) |
O5—Gd—O3—C17 | −78.7 (2) | Gdi—Gd—N2—C11 | −128.2 (2) |
O6—Gd—O3—C17 | 58.8 (2) | C12—N1—C1—C2 | −0.9 (7) |
O1—Gd—O3—C17 | −162.7 (2) | Gd—N1—C1—C2 | 171.0 (4) |
O2—Gd—O3—C17 | 106.4 (3) | N1—C1—C2—C3 | −1.6 (8) |
N1—Gd—O3—C17 | 138.0 (3) | C1—C2—C3—C4 | 2.4 (7) |
N2—Gd—O3—C17 | −155.6 (3) | C2—C3—C4—C12 | −0.9 (7) |
O4i—Gd—O3—C17 | −7.7 (2) | C2—C3—C4—C5 | 178.0 (5) |
Gdi—Gd—O3—C17 | −9.7 (2) | C3—C4—C5—C6 | −172.8 (5) |
O5—Gd—O4—C17i | −86.9 (11) | C12—C4—C5—C6 | 6.2 (7) |
O6—Gd—O4—C17i | 128.0 (11) | C4—C5—C6—C7 | −2.3 (8) |
O1—Gd—O4—C17i | 1.2 (11) | C5—C6—C7—C8 | 175.6 (5) |
O3—Gd—O4—C17i | −160.6 (10) | C5—C6—C7—C11 | −3.4 (7) |
O2—Gd—O4—C17i | 52.6 (11) | C11—C7—C8—C9 | 0.2 (7) |
N1—Gd—O4—C17i | 81.3 (11) | C6—C7—C8—C9 | −178.9 (5) |
N2—Gd—O4—C17i | −53.1 (11) | C7—C8—C9—C10 | −3.7 (7) |
O4i—Gd—O4—C17i | −163.9 (11) | C11—N2—C10—C9 | 0.7 (7) |
Gdi—Gd—O4—C17i | −163.9 (11) | Gd—N2—C10—C9 | −176.3 (4) |
O5—Gd—O4—Gdi | 77.00 (11) | C8—C9—C10—N2 | 3.5 (8) |
O6—Gd—O4—Gdi | −68.10 (11) | C10—N2—C11—C7 | −4.4 (6) |
O1—Gd—O4—Gdi | 165.15 (11) | Gd—N2—C11—C7 | 172.7 (3) |
O3—Gd—O4—Gdi | 3.30 (16) | C10—N2—C11—C12 | 173.5 (4) |
O2—Gd—O4—Gdi | −143.43 (12) | Gd—N2—C11—C12 | −9.3 (4) |
N1—Gd—O4—Gdi | −114.81 (17) | C8—C7—C11—N2 | 4.1 (6) |
N2—Gd—O4—Gdi | 110.87 (16) | C6—C7—C11—N2 | −176.8 (4) |
O4i—Gd—O4—Gdi | 0.0 | C8—C7—C11—C12 | −173.9 (4) |
O4—Gd—O5—C21 | −17.7 (4) | C6—C7—C11—C12 | 5.2 (6) |
O6—Gd—O5—C21 | 36.6 (4) | C1—N1—C12—C4 | 2.5 (6) |
O1—Gd—O5—C21 | −108.8 (4) | Gd—N1—C12—C4 | −169.6 (3) |
O3—Gd—O5—C21 | 110.8 (4) | C1—N1—C12—C11 | −174.0 (4) |
O2—Gd—O5—C21 | −73.3 (4) | Gd—N1—C12—C11 | 14.0 (5) |
N1—Gd—O5—C21 | 172.2 (3) | C3—C4—C12—N1 | −1.6 (6) |
N2—Gd—O5—C21 | −178.0 (4) | C5—C4—C12—N1 | 179.4 (4) |
O4i—Gd—O5—C21 | 61.4 (4) | C3—C4—C12—C11 | 174.8 (4) |
Gdi—Gd—O5—C21 | 24.8 (4) | C5—C4—C12—C11 | −4.2 (6) |
O4—Gd—O6—C21i | 36.9 (4) | N2—C11—C12—N1 | −2.9 (5) |
O5—Gd—O6—C21i | −15.3 (5) | C7—C11—C12—N1 | 175.2 (4) |
O1—Gd—O6—C21i | 120.0 (4) | N2—C11—C12—C4 | −179.4 (4) |
O3—Gd—O6—C21i | −91.8 (4) | C7—C11—C12—C4 | −1.4 (6) |
O2—Gd—O6—C21i | 116.1 (4) | Gd—O2—C13—O1 | 0.1 (4) |
N1—Gd—O6—C21i | −167.2 (4) | Gd—O2—C13—C14 | −180.0 (4) |
N2—Gd—O6—C21i | −142.3 (4) | Gd—O1—C13—O2 | −0.1 (4) |
O4i—Gd—O6—C21i | −41.3 (4) | Gd—O1—C13—C14 | 180.0 (3) |
Gdi—Gd—O6—C21i | −3.4 (4) | O2—C13—C14—C15 | 163.5 (5) |
O4—Gd—N1—C1 | 23.4 (4) | O1—C13—C14—C15 | −16.6 (7) |
O5—Gd—N1—C1 | −174.0 (3) | O2—C13—C14—C16 | −16.0 (7) |
O6—Gd—N1—C1 | −23.8 (3) | O1—C13—C14—C16 | 163.9 (5) |
O1—Gd—N1—C1 | 105.4 (3) | Gd—O3—C17—O4i | 14.4 (4) |
O3—Gd—N1—C1 | −108.2 (3) | Gd—O3—C17—C18 | −163.1 (3) |
O2—Gd—N1—C1 | 52.5 (3) | O3—C17—C18—C20 | 143.1 (5) |
N2—Gd—N1—C1 | 175.4 (4) | O4i—C17—C18—C20 | −34.4 (6) |
O4i—Gd—N1—C1 | −79.3 (3) | O3—C17—C18—C19 | −33.1 (6) |
Gdi—Gd—N1—C1 | −48.5 (4) | O4i—C17—C18—C19 | 149.4 (4) |
O4—Gd—N1—C12 | −164.8 (2) | Gd—O5—C21—O6i | −32.8 (6) |
O5—Gd—N1—C12 | −2.2 (4) | Gd—O5—C21—C22 | 148.1 (3) |
O6—Gd—N1—C12 | 148.0 (3) | O5—C21—C22—C23 | 7.7 (7) |
O1—Gd—N1—C12 | −82.8 (3) | O6i—C21—C22—C23 | −171.5 (5) |
O3—Gd—N1—C12 | 63.5 (3) | O5—C21—C22—C24 | −171.9 (5) |
O2—Gd—N1—C12 | −135.8 (3) | O6i—C21—C22—C24 | 8.9 (7) |
N2—Gd—N1—C12 | −12.9 (3) |
Symmetry code: (i) −x+1, −y+1, −z+1. |
D—H···A | D—H | H···A | D···A | D—H···A |
O7—H72···O4 | 0.87 (2) | 2.44 (6) | 3.084 (6) | 132 (7) |
O7—H71···O2 | 0.87 (8) | 2.01 (8) | 2.838 (6) | 161 (8) |