The Tb atom in the title compound, {(C2H10N2)3[Tb(SO4)3(H2O)]2·4H2O}n, exists in a nine-coordinate geometry; the anion is linked through sulfate bridges into a three-dimensional network. The counter-ions and water molecules occupy the spaces within the framework and they consolidate the network structure through extensive hydrogen bonds.
Supporting information
CCDC reference: 604762
Key indicators
- Single-crystal X-ray study
- T = 291 K
- Mean (C-C) = 0.009 Å
- R factor = 0.040
- wR factor = 0.081
- Data-to-parameter ratio = 16.4
checkCIF/PLATON results
No syntax errors found
Alert level C
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ?
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............ 2.00 Ratio
PLAT342_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 9
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 15
0 ALERT level A = In general: serious problem
0 ALERT level B = Potentially serious problem
5 ALERT level C = Check and explain
0 ALERT level G = General alerts; check
3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
0 ALERT type 2 Indicator that the structure model may be wrong or deficient
1 ALERT type 3 Indicator that the structure quality may be low
1 ALERT type 4 Improvement, methodology, query or suggestion
0 ALERT type 5 Informative message, check
Data collection: SMART (Bruker, 2003); cell refinement: SAINT (Bruker, 2003); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPII (Johnson, 1976); software used to prepare material for publication: SHELXL97.
Poly[[tris(ethylene-1,2-diammonium)
bis[aqua(µ-sulfato-
κ3O,
O':
O'')(µ-sulfato-
κ4O,
O':
O'',
O''')(sulfato-
κO)terbate(III)] tetrahydrate]
top
Crystal data top
(C2H10N2)3[Tb(SO4)3(H2O)]2·4H2O | F(000) = 1172 |
Mr = 1188.66 | Dx = 2.390 Mg m−3 |
Monoclinic, P21/c | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -P 2ybc | Cell parameters from 3109 reflections |
a = 6.5024 (4) Å | θ = 2.3–27.6° |
b = 26.392 (2) Å | µ = 4.75 mm−1 |
c = 9.9070 (7) Å | T = 291 K |
β = 103.733 (1)° | Rod, colourless |
V = 1651.5 (2) Å3 | 0.14 × 0.06 × 0.03 mm |
Z = 2 | |
Data collection top
Bruker SMART APEX area-detector diffractometer | 3763 independent reflections |
Radiation source: fine-focus sealed tube | 3244 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.050 |
φ and ω scans | θmax = 27.5°, θmin = 1.5° |
Absorption correction: multi-scan (SADABS; Sheldrick, 1996) | h = −8→8 |
Tmin = 0.556, Tmax = 0.871 | k = −33→34 |
13711 measured reflections | l = −12→12 |
Refinement top
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)] = 0.040 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.081 | H-atom parameters constrained |
S = 1.11 | w = 1/[σ2(Fo2) + (0.0304P)2 + 2.0826P] where P = (Fo2 + 2Fc2)/3 |
3763 reflections | (Δ/σ)max = 0.001 |
229 parameters | Δρmax = 1.19 e Å−3 |
0 restraints | Δρmin = −1.53 e Å−3 |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
Tb1 | 0.45388 (4) | 0.321085 (9) | 0.54092 (3) | 0.01081 (8) | |
S1 | 0.5892 (2) | 0.43377 (5) | 0.7526 (1) | 0.0164 (3) | |
S2 | −0.0287 (2) | 0.34150 (5) | 0.4645 (1) | 0.0143 (3) | |
S3 | 0.4712 (2) | 0.25038 (5) | 0.2928 (1) | 0.0130 (3) | |
O1 | 0.5738 (6) | 0.37868 (14) | 0.7173 (4) | 0.022 (1) | |
O2 | 0.4272 (6) | 0.44660 (15) | 0.8256 (5) | 0.028 (1) | |
O3 | 0.5622 (7) | 0.46343 (15) | 0.6231 (4) | 0.025 (1) | |
O4 | 0.8014 (6) | 0.44414 (16) | 0.8401 (4) | 0.026 (1) | |
O5 | 0.0884 (6) | 0.29866 (15) | 0.4206 (4) | 0.021 (1) | |
O6 | 0.1358 (6) | 0.37160 (15) | 0.5603 (4) | 0.022 (1) | |
O7 | −0.1825 (6) | 0.32203 (14) | 0.5397 (4) | 0.019 (1) | |
O8 | −0.1350 (6) | 0.37155 (16) | 0.3449 (5) | 0.030 (1) | |
O9 | 0.4417 (6) | 0.30557 (14) | 0.2872 (4) | 0.019 (1) | |
O10 | 0.5009 (6) | 0.23655 (14) | 0.4409 (4) | 0.017 (1) | |
O11 | 0.6507 (6) | 0.23435 (14) | 0.2365 (4) | 0.017 (1) | |
O12 | 0.2848 (6) | 0.22422 (14) | 0.2054 (4) | 0.018 (1) | |
O1w | 0.4656 (7) | 0.39827 (15) | 0.4179 (4) | 0.025 (1) | |
O2w | 0.2285 (8) | 0.53190 (18) | 0.8914 (5) | 0.038 (1) | |
O3w | 0.4718 (10) | 0.3888 (3) | 1.1036 (8) | 0.091 (3) | |
N1 | 0.1301 (8) | 0.37330 (19) | 0.8606 (5) | 0.026 (1) | |
N2 | −0.0785 (8) | 0.29352 (19) | 1.1104 (5) | 0.027 (1) | |
N3 | −0.0860 (8) | 0.52929 (19) | 0.6494 (5) | 0.027 (1) | |
C1 | 0.0537 (10) | 0.3277 (2) | 0.9195 (7) | 0.026 (1) | |
C2 | −0.0138 (11) | 0.3404 (2) | 1.0496 (7) | 0.031 (2) | |
C3 | 0.0513 (10) | 0.5018 (3) | 0.5757 (6) | 0.032 (2) | |
H1w1 | 0.4784 | 0.4224 | 0.4760 | 0.030* | |
H1w2 | 0.5339 | 0.4051 | 0.3570 | 0.030* | |
H2w1 | 0.2876 | 0.5032 | 0.8892 | 0.046* | |
H2w2 | 0.2259 | 0.5390 | 0.9746 | 0.046* | |
H3w1 | 0.5575 | 0.4133 | 1.1265 | 0.110* | |
H3w2 | 0.5275 | 0.3614 | 1.1394 | 0.110* | |
H1n1 | 0.0372 | 0.3965 | 0.8515 | 0.040* | |
H1n2 | 0.1526 | 0.3662 | 0.7816 | 0.040* | |
H1n3 | 0.2444 | 0.3834 | 0.9147 | 0.040* | |
H2n1 | −0.1976 | 0.2837 | 1.0617 | 0.041* | |
H2n2 | −0.0888 | 0.2994 | 1.1930 | 0.041* | |
H2n3 | 0.0136 | 0.2706 | 1.1116 | 0.041* | |
H3n1 | −0.1190 | 0.5579 | 0.6109 | 0.040* | |
H3n2 | −0.0206 | 0.5337 | 0.7337 | 0.040* | |
H3n3 | −0.1978 | 0.5122 | 0.6462 | 0.040* | |
H1a | 0.1656 | 0.3025 | 0.9398 | 0.032* | |
H1b | −0.0650 | 0.3133 | 0.8520 | 0.032* | |
H2a | 0.1024 | 0.3563 | 1.1157 | 0.037* | |
H2b | −0.1313 | 0.3640 | 1.0288 | 0.037* | |
H3a | 0.0789 | 0.4680 | 0.6143 | 0.038* | |
H3b | 0.1857 | 0.5193 | 0.5884 | 0.038* | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Tb1 | 0.0095 (1) | 0.0113 (1) | 0.0120 (1) | 0.0000 (1) | 0.0036 (1) | −0.0004 (1) |
S1 | 0.0176 (7) | 0.0146 (7) | 0.0163 (7) | −0.0019 (5) | 0.0028 (5) | −0.0023 (5) |
S2 | 0.0102 (6) | 0.0158 (6) | 0.0173 (7) | −0.0003 (5) | 0.0041 (5) | 0.0031 (5) |
S3 | 0.0129 (6) | 0.0142 (6) | 0.0125 (6) | −0.0007 (5) | 0.0041 (5) | −0.0021 (5) |
O1 | 0.030 (2) | 0.013 (2) | 0.020 (2) | 0.002 (2) | −0.002 (2) | 0.000 (2) |
O2 | 0.027 (2) | 0.026 (2) | 0.034 (3) | 0.004 (2) | 0.013 (2) | −0.005 (2) |
O3 | 0.034 (2) | 0.019 (2) | 0.021 (2) | −0.003 (2) | 0.005 (2) | 0.002 (2) |
O4 | 0.020 (2) | 0.029 (2) | 0.025 (2) | −0.005 (2) | −0.001 (2) | −0.009 (2) |
O5 | 0.015 (2) | 0.024 (2) | 0.023 (2) | 0.001 (2) | 0.006 (2) | −0.007 (2) |
O6 | 0.018 (2) | 0.020 (2) | 0.027 (2) | −0.001 (2) | 0.006 (2) | −0.003 (2) |
O7 | 0.011 (2) | 0.026 (2) | 0.022 (2) | 0.000 (2) | 0.008 (2) | 0.004 (2) |
O8 | 0.019 (2) | 0.035 (3) | 0.034 (3) | 0.002 (2) | 0.003 (2) | 0.018 (2) |
O9 | 0.024 (2) | 0.0162 (19) | 0.018 (2) | 0.001 (2) | 0.010 (2) | −0.001 (2) |
O10 | 0.018 (2) | 0.020 (2) | 0.012 (2) | −0.001 (2) | 0.003 (2) | 0.001 (2) |
O11 | 0.016 (2) | 0.018 (2) | 0.018 (2) | 0.001 (2) | 0.007 (2) | −0.0032 (16) |
O12 | 0.017 (2) | 0.024 (2) | 0.014 (2) | −0.002 (2) | 0.004 (2) | −0.0055 (16) |
O1w | 0.044 (3) | 0.015 (2) | 0.020 (2) | −0.001 (2) | 0.015 (2) | 0.0005 (17) |
O2w | 0.048 (3) | 0.035 (3) | 0.027 (3) | 0.006 (2) | −0.003 (2) | −0.012 (2) |
O3w | 0.063 (4) | 0.099 (6) | 0.095 (5) | −0.034 (4) | −0.018 (4) | 0.060 (5) |
N1 | 0.027 (3) | 0.031 (3) | 0.026 (3) | −0.001 (2) | 0.015 (2) | 0.003 (2) |
N2 | 0.030 (3) | 0.031 (3) | 0.023 (3) | −0.011 (2) | 0.008 (2) | 0.004 (2) |
N3 | 0.025 (3) | 0.024 (3) | 0.030 (3) | −0.002 (2) | 0.006 (2) | 0.001 (2) |
C1 | 0.026 (3) | 0.024 (3) | 0.034 (4) | −0.003 (3) | 0.018 (3) | −0.001 (3) |
C2 | 0.037 (4) | 0.024 (3) | 0.038 (4) | −0.001 (3) | 0.021 (3) | 0.004 (3) |
C3 | 0.027 (3) | 0.034 (4) | 0.032 (4) | 0.004 (3) | 0.003 (3) | −0.003 (3) |
Geometric parameters (Å, º) top
Tb1—O1 | 2.307 (4) | C1—C2 | 1.495 (8) |
Tb1—O5 | 2.465 (4) | C3—C3iii | 1.49 (1) |
Tb1—O6 | 2.506 (4) | O1w—H1w1 | 0.85 |
Tb1—O7i | 2.368 (4) | O1w—H1w2 | 0.85 |
Tb1—O9 | 2.530 (4) | O2w—H2w1 | 0.85 |
Tb1—O10 | 2.489 (4) | O2w—H2w2 | 0.85 |
Tb1—O11ii | 2.521 (4) | O3w—H3w1 | 0.85 |
Tb1—O12ii | 2.479 (4) | O3w—H3w2 | 0.85 |
Tb1—O1w | 2.385 (4) | N1—H1n1 | 0.85 |
S1—O2 | 1.452 (4) | N1—H1n2 | 0.85 |
S1—O4 | 1.470 (4) | N1—H1n3 | 0.85 |
S1—O3 | 1.478 (4) | N2—H2n1 | 0.85 |
S1—O1 | 1.493 (4) | N2—H2n2 | 0.85 |
S2—O8 | 1.457 (4) | N2—H2n3 | 0.85 |
S2—O7 | 1.473 (4) | N3—H3n1 | 0.85 |
S2—O6 | 1.481 (4) | N3—H3n2 | 0.85 |
S2—O5 | 1.485 (4) | N3—H3n3 | 0.85 |
S3—O9 | 1.468 (4) | C1—H1a | 0.97 |
S3—O11 | 1.470 (4) | C1—H1b | 0.97 |
S3—O10 | 1.480 (4) | C2—H2a | 0.97 |
S3—O12 | 1.482 (4) | C2—H2b | 0.97 |
N1—C1 | 1.474 (7) | C3—H3a | 0.97 |
N2—C2 | 1.480 (8) | C3—H3b | 0.97 |
N3—C3 | 1.472 (8) | | |
| | | |
O1—Tb1—O5 | 129.7 (1) | O11—S3—O12 | 104.9 (2) |
O1—Tb1—O6 | 74.2 (1) | O10—S3—O12 | 111.1 (2) |
O1—Tb1—O7i | 80.7 (1) | S1—O1—Tb1 | 144.2 (2) |
O1—Tb1—O9 | 141.7 (1) | S2—O5—Tb1 | 100.3 (2) |
O1—Tb1—O10 | 147.2 (1) | S2—O6—Tb1 | 98.6 (2) |
O1—Tb1—O11ii | 77.4 (1) | S2—O7—Tb1iv | 143.6 (2) |
O1—Tb1—O12ii | 86.7 (1) | S3—O9—Tb1 | 98.6 (2) |
O1—Tb1—O1w | 77.2 (1) | S3—O10—Tb1 | 100.0 (2) |
O5—Tb1—O6 | 56.4 (1) | S3—O11—Tb1v | 98.9 (2) |
O5—Tb1—O7i | 148.2 (1) | S3—O12—Tb1v | 100.4 (2) |
O5—Tb1—O9 | 71.4 (1) | N1—C1—C2 | 110.7 (5) |
O5—Tb1—O10 | 77.8 (1) | N2—C2—C1 | 109.5 (5) |
O5—Tb1—O11ii | 119.2 (1) | N3—C3—C3iii | 110.5 (6) |
O5—Tb1—O12ii | 71.0 (1) | Tb1—O1w—H1w1 | 107.7 |
O5—Tb1—O1w | 95.9 (1) | Tb1—O1w—H1w2 | 129.1 |
O6—Tb1—O7i | 147.0 (1) | H1w1—O1w—H1w2 | 109.8 |
O6—Tb1—O9 | 109.3 (1) | H2w1—O2w—H2w2 | 109.6 |
O6—Tb1—O10 | 133.5 (1) | H3w1—O3w—H3w2 | 110.4 |
O6—Tb1—O11ii | 121.8 (1) | C1—N1—H1n1 | 109.5 |
O6—Tb1—O12ii | 72.7 (1) | C1—N1—H1n2 | 109.5 |
O6—Tb1—O1w | 73.3 (1) | H1n1—N1—H1n2 | 109.5 |
O7i—Tb1—O9 | 78.0 (1) | C1—N1—H1n3 | 109.5 |
O7i—Tb1—O10 | 77.9 (1) | H1n1—N1—H1n3 | 109.5 |
O7i—Tb1—O11ii | 71.6 (1) | H1n2—N1—H1n3 | 109.5 |
O7i—Tb1—O12ii | 127.4 (1) | C2—N2—H2n1 | 109.5 |
O7i—Tb1—O1w | 80.5 (1) | C2—N2—H2n2 | 109.5 |
O9—Tb1—O10 | 55.8 (1) | H2n1—N2—H2n2 | 109.5 |
O9—Tb1—O11ii | 124.1 (1) | C2—N2—H2n3 | 109.5 |
O9—Tb1—O12ii | 131.4 (1) | H2n1—N2—H2n3 | 109.5 |
O9—Tb1—O1w | 68.1 (1) | H2n2—N2—H2n3 | 109.5 |
O10—Tb1—O11ii | 72.4 (1) | C3—N3—H3n1 | 109.5 |
O10—Tb1—O12ii | 86.8 (1) | C3—N3—H3n2 | 109.5 |
O10—Tb1—O1w | 122.7 (1) | H3n1—N3—H3n2 | 109.5 |
O11ii—Tb1—O12ii | 55.8 (1) | C3—N3—H3n3 | 109.5 |
O11ii—Tb1—O1w | 144.8 (1) | H3n1—N3—H3n3 | 109.5 |
O12ii—Tb1—O1w | 145.2 (1) | H3n2—N3—H3n3 | 109.5 |
O2—S1—O4 | 110.7 (2) | N1—C1—H1a | 109.5 |
O2—S1—O3 | 111.0 (3) | C2—C1—H1a | 109.5 |
O4—S1—O3 | 108.4 (2) | N1—C1—H1b | 109.5 |
O2—S1—O1 | 109.1 (2) | C2—C1—H1b | 109.5 |
O4—S1—O1 | 108.7 (2) | H1a—C1—H1b | 108.1 |
O3—S1—O1 | 108.9 (2) | N2—C2—H2a | 109.8 |
O8—S2—O7 | 110.7 (2) | C1—C2—H2a | 109.8 |
O8—S2—O6 | 111.1 (3) | N2—C2—H2b | 109.8 |
O7—S2—O6 | 109.7 (2) | C1—C2—H2b | 109.8 |
O8—S2—O5 | 110.7 (3) | H2a—C2—H2b | 108.2 |
O7—S2—O5 | 109.8 (2) | N3—C3—H3a | 109.5 |
O6—S2—O5 | 104.7 (2) | C3iii—C3—H3a | 109.5 |
O9—S3—O11 | 112.3 (2) | N3—C3—H3b | 109.5 |
O9—S3—O10 | 105.5 (2) | C3iii—C3—H3b | 109.5 |
O11—S3—O10 | 112.1 (2) | H3a—C3—H3b | 108.1 |
O9—S3—O12 | 111.0 (2) | | |
| | | |
O2—S1—O1—Tb1 | 101.5 (4) | S3ii—Tb1—O6—S2 | −93.0 (2) |
O4—S1—O1—Tb1 | −137.7 (4) | S3—Tb1—O6—S2 | 22.0 (2) |
O3—S1—O1—Tb1 | −19.9 (5) | O8—S2—O7—Tb1iv | −0.3 (5) |
O7i—Tb1—O1—S1 | 101.1 (4) | O6—S2—O7—Tb1iv | 122.6 (4) |
O1W—Tb1—O1—S1 | 18.8 (4) | O5—S2—O7—Tb1iv | −122.8 (4) |
O5—Tb1—O1—S1 | −68.2 (5) | O11—S3—O9—Tb1 | −125.1 (2) |
O12ii—Tb1—O1—S1 | −130.2 (4) | O10—S3—O9—Tb1 | −2.7 (2) |
O10—Tb1—O1—S1 | 150.8 (3) | O12—S3—O9—Tb1 | 117.8 (2) |
O6—Tb1—O1—S1 | −57.2 (4) | O1—Tb1—O9—S3 | 142.9 (2) |
O11ii—Tb1—O1—S1 | 174.2 (4) | O7i—Tb1—O9—S3 | 85.3 (2) |
O9—Tb1—O1—S1 | 44.2 (5) | O1W—Tb1—O9—S3 | 169.7 (2) |
S2—Tb1—O1—S1 | −61.2 (4) | O5—Tb1—O9—S3 | −85.7 (2) |
S3ii—Tb1—O1—S1 | −157.8 (4) | O12ii—Tb1—O9—S3 | −44.6 (3) |
S3—Tb1—O1—S1 | 91.8 (5) | O10—Tb1—O9—S3 | 1.9 (2) |
O8—S2—O5—Tb1 | 116.9 (2) | O6—Tb1—O9—S3 | −128.3 (2) |
O7—S2—O5—Tb1 | −120.6 (2) | O11ii—Tb1—O9—S3 | 27.5 (2) |
O6—S2—O5—Tb1 | −2.9 (2) | S2—Tb1—O9—S3 | −107.6 (2) |
O1—Tb1—O5—S2 | 14.8 (3) | S3ii—Tb1—O9—S3 | −6.5 (2) |
O7i—Tb1—O5—S2 | −144.9 (2) | O9—S3—O10—Tb1 | 2.7 (2) |
O1W—Tb1—O5—S2 | −63.4 (2) | O11—S3—O10—Tb1 | 125.3 (2) |
O12ii—Tb1—O5—S2 | 83.5 (2) | O12—S3—O10—Tb1 | −117.7 (2) |
O10—Tb1—O5—S2 | 174.3 (2) | O1—Tb1—O10—S3 | −135.9 (2) |
O6—Tb1—O5—S2 | 1.99 (17) | O7i—Tb1—O10—S3 | −85.5 (2) |
O11ii—Tb1—O5—S2 | 112.7 (2) | O1W—Tb1—O10—S3 | −15.2 (3) |
O9—Tb1—O5—S2 | −128.0 (2) | O5—Tb1—O10—S3 | 73.9 (2) |
S3ii—Tb1—O5—S2 | 97.86 (19) | O12ii—Tb1—O10—S3 | 145.2 (2) |
S3—Tb1—O5—S2 | −157.4 (2) | O6—Tb1—O10—S3 | 82.7 (2) |
O8—S2—O6—Tb1 | −116.7 (2) | O11ii—Tb1—O10—S3 | −159.8 (2) |
O7—S2—O6—Tb1 | 120.6 (2) | O9—Tb1—O10—S3 | −1.9 (2) |
O5—S2—O6—Tb1 | 2.8 (2) | S2—Tb1—O10—S3 | 76.7 (2) |
O1—Tb1—O6—S2 | −171.8 (2) | S3ii—Tb1—O10—S3 | 171.9 (2) |
O7i—Tb1—O6—S2 | 146.1 (2) | O9—S3—O11—Tb1v | −119.5 (2) |
O1W—Tb1—O6—S2 | 107.2 (2) | O10—S3—O11—Tb1v | 121.9 (2) |
O5—Tb1—O6—S2 | −2.0 (2) | O12—S3—O11—Tb1v | 1.2 (2) |
O12ii—Tb1—O6—S2 | −80.3 (2) | O9—S3—O12—Tb1v | 120.3 (2) |
O10—Tb1—O6—S2 | −12.3 (3) | O11—S3—O12—Tb1v | −1.2 (2) |
O11ii—Tb1—O6—S2 | −108.0 (2) | O10—S3—O12—Tb1v | −122.6 (2) |
O9—Tb1—O6—S2 | 48.3 (2) | N1—C1—C2—N2 | −176.9 (5) |
Symmetry codes: (i) x+1, y, z; (ii) x, −y+1/2, z+1/2; (iii) −x, −y+1, −z+1; (iv) x−1, y, z; (v) x, −y+1/2, z−1/2. |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
O1w—H1w1···O3 | 0.85 | 1.79 | 2.623 (6) | 165 |
O1w—H1w2···O8i | 0.85 | 2.36 | 2.942 (6) | 127 |
O2w—H2w1···O2 | 0.85 | 1.93 | 2.750 (6) | 161 |
O2w—H2w2···O4vi | 0.85 | 1.94 | 2.785 (6) | 176 |
O3w—H3w1···O2wvi | 0.85 | 2.04 | 2.852 (8) | 159 |
O3w—H3w2···O9vii | 0.85 | 2.24 | 2.888 (7) | 133 |
N1—H1n1···O4iv | 0.85 | 1.97 | 2.811 (6) | 173 |
N1—H1n2···O6 | 0.85 | 2.17 | 2.984 (6) | 159 |
N1—H1n3···O3w | 0.85 | 2.10 | 2.891 (8) | 156 |
N2—H2n1···O10viii | 0.85 | 2.11 | 2.958 (6) | 177 |
N2—H2n2···O5vii | 0.85 | 2.28 | 3.009 (6) | 145 |
N2—H2n3···O12vii | 0.85 | 2.17 | 2.959 (7) | 155 |
N3—H3n1···O6iii | 0.85 | 2.50 | 3.308 (6) | 159 |
N3—H3n2···O2w | 0.85 | 1.97 | 2.758 (7) | 155 |
N3—H3n3···O3iv | 0.85 | 1.99 | 2.835 (6) | 171 |
Symmetry codes: (i) x+1, y, z; (iii) −x, −y+1, −z+1; (iv) x−1, y, z; (vi) −x+1, −y+1, −z+2; (vii) x, y, z+1; (viii) x−1, −y+1/2, z+1/2. |