Due to their wide range of coordination modes and versatile conformations when binding to metal atoms, multicarboxylate ligands are of interest in the design of metal–organic frameworks (MOFs). Three Cd
II complexes, namely
catena-poly[diammonium [[chloridocadmium(II)]-di-μ-chlorido-[chloridocadmium(II)]-bis(μ-3-aminobenzoato)-κ
3N:
O,
O′;κ
3O,
O′:
N]], {(NH
4)[CdCl
2(C
7H
6NO
2)]}
n, (I),
catena-poly[[[aquacadmium(II)]-bis(μ-4-aminobenzoato)-κ
3N:
O,
O′;κ
3O,
O′:
N] monohydrate], {[Cd(C
7H
6NO
2)
2(H
2O)]·H
2O}
n, (II), and di-μ-acetato-κ
4O:
O′-bis[(4-aminobenzoato-κ
2O,
O′)(2,2′-bipyridine-κ
2N,
N′)cadmium(II)], [Cd
2(CH
3COO)
2(C
7H
6NO
2)
2(C
10H
8N
2)
2], (III), with different stuctural forms are reported. Complex (I) has a one-dimensional ladder structure, with strong N—H
O and weak N—H
Cl hydrogen bonds linking the cations and anions in the three-dimensional supramolecular structure. Complex (II) has a one-dimensional chain structure. Extensive O—H
O and N—H
O hydrogen bonds between the anionic ligands and the solvent water molecules and π–π stacking interactions between the centroids of the benzene rings lead to the three-dimensional supramolecular structure. Complex (III) is a binuclear molecule which is extended into a three-dimensional supramolecular structure
via strong N—H
O and weak C—H
O hydrogen bonds.
Supporting information
CCDC references: 1026639; 1409321; 1026638
For all compounds, data collection: CrystalStructure (Rigaku/MSC, 2006); cell refinement: CrystalStructure (Rigaku/MSC, 2006); data reduction: CrystalStructure (Rigaku/MSC, 2006). Program(s) used to solve structure: SHELXTL (Sheldrick, 2008) for (I), (III); SHELXS97 (Sheldrick, 2008) for (II). For all compounds, program(s) used to refine structure: SHELXTL (Sheldrick, 2008); molecular graphics: DIAMOND (Brandenburg, 1999); software used to prepare material for publication: SHELXTL (Sheldrick, 2008).
(I)
catena-Poly[diammonium
[[chloridocadmium(II)]-di-µ-chlorido-[chloridocadmium(II)]-bis(µ-3-aminobenzoato)-
κ3N:
O,
O';
κ3O,
O':
N]]
top
Crystal data top
(NH4)[CdCl2(C7H6NO2)] | F(000) = 656 |
Mr = 337.47 | Dx = 2.095 Mg m−3 |
Monoclinic, P21/c | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -P 2ybc | Cell parameters from 10528 reflections |
a = 6.9826 (14) Å | θ = 3.3–27.5° |
b = 14.909 (3) Å | µ = 2.51 mm−1 |
c = 10.417 (2) Å | T = 293 K |
β = 99.30 (3)° | Block, reddish |
V = 1070.1 (4) Å3 | 0.30 × 0.28 × 0.25 mm |
Z = 4 | |
Data collection top
Rigaku Saturn 724+ diffractometer with MM007-HF CCD area-detector | 2444 independent reflections |
Radiation source: rotating anode | 2200 reflections with I > 2σ(I) |
Confocal monochromator | Rint = 0.028 |
ω scans at fixed χ = 45° | θmax = 27.5°, θmin = 3.3° |
Absorption correction: multi-scan (SADABS; Sheldrick, 1996) | h = −8→9 |
Tmin = 0.519, Tmax = 0.572 | k = −19→19 |
10305 measured reflections | l = −13→13 |
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)] = 0.020 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.053 | H-atom parameters constrained |
S = 1.10 | w = 1/[σ2(Fo2) + (0.0276P)2 + 0.2826P] where P = (Fo2 + 2Fc2)/3 |
2444 reflections | (Δ/σ)max = 0.002 |
127 parameters | Δρmax = 0.58 e Å−3 |
0 restraints | Δρmin = −0.53 e Å−3 |
Special details top
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
planes. |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor
wR and goodness of fit S are based on F2, conventional
R-factors R are based on F, with F set to zero for
negative F2. The threshold expression of F2 >
σ(F2) is used only for calculating R-factors(gt) etc.
and is not relevant to the choice of reflections for refinement.
R-factors based on F2 are statistically about twice as large
as those based on F, and R-factors based on ALL data will be
even larger. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
Cd1 | 1.09837 (2) | 0.419420 (9) | 0.885556 (13) | 0.02718 (7) | |
O1 | 0.8988 (2) | 0.34246 (10) | 0.70747 (14) | 0.0384 (4) | |
O2 | 0.9189 (2) | 0.48880 (10) | 0.70522 (13) | 0.0297 (3) | |
N1 | 0.6301 (3) | 0.57986 (12) | 0.24347 (18) | 0.0335 (4) | |
H1A | 0.5419 | 0.5845 | 0.1887 | 0.040* | |
H1B | 0.7467 | 0.5788 | 0.2476 | 0.040* | |
N2 | 0.9857 (3) | 0.66845 (12) | 0.73207 (18) | 0.0391 (4) | |
H2A | 0.9638 | 0.6106 | 0.7263 | 0.047* | |
H2D | 0.9365 | 0.6853 | 0.8009 | 0.047* | |
H2C | 1.1022 | 0.6776 | 0.7489 | 0.047* | |
H2B | 0.9346 | 0.6972 | 0.6663 | 0.047* | |
C1 | 0.7421 (3) | 0.41798 (13) | 0.51757 (19) | 0.0239 (4) | |
C2 | 0.7286 (3) | 0.49751 (13) | 0.44631 (18) | 0.0250 (4) | |
H2 | 0.7863 | 0.5495 | 0.4838 | 0.030* | |
C3 | 0.6293 (3) | 0.49936 (14) | 0.31959 (19) | 0.0263 (4) | |
C4 | 0.5377 (3) | 0.42283 (15) | 0.2655 (2) | 0.0335 (5) | |
H4 | 0.4691 | 0.4241 | 0.1812 | 0.040* | |
C5 | 0.5484 (3) | 0.34416 (16) | 0.3374 (2) | 0.0384 (5) | |
H5 | 0.4851 | 0.2930 | 0.3011 | 0.046* | |
C6 | 0.6526 (3) | 0.34069 (15) | 0.46300 (19) | 0.0321 (5) | |
H6 | 0.6620 | 0.2873 | 0.5098 | 0.039* | |
C7 | 0.8586 (3) | 0.41576 (12) | 0.65194 (19) | 0.0236 (4) | |
Cl1 | 1.22899 (8) | 0.28509 (3) | 1.01487 (5) | 0.03369 (12) | |
Cl2 | 1.21971 (7) | 0.56519 (3) | 1.00010 (5) | 0.03000 (11) | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Cd1 | 0.03539 (10) | 0.02349 (9) | 0.02100 (9) | 0.00251 (6) | −0.00044 (6) | 0.00113 (5) |
O1 | 0.0604 (10) | 0.0225 (8) | 0.0279 (8) | 0.0034 (7) | −0.0063 (7) | 0.0024 (6) |
O2 | 0.0392 (8) | 0.0238 (7) | 0.0235 (7) | −0.0020 (6) | −0.0028 (6) | 0.0005 (5) |
N1 | 0.0299 (9) | 0.0408 (11) | 0.0287 (9) | 0.0066 (7) | 0.0008 (8) | 0.0115 (7) |
N2 | 0.0587 (13) | 0.0218 (9) | 0.0361 (10) | 0.0003 (9) | 0.0049 (9) | 0.0033 (8) |
C1 | 0.0236 (9) | 0.0272 (10) | 0.0211 (9) | 0.0003 (7) | 0.0038 (8) | 0.0005 (7) |
C2 | 0.0248 (9) | 0.0265 (10) | 0.0233 (9) | −0.0008 (7) | 0.0024 (8) | 0.0002 (8) |
C3 | 0.0229 (9) | 0.0322 (10) | 0.0243 (9) | 0.0027 (8) | 0.0054 (8) | 0.0045 (8) |
C4 | 0.0283 (10) | 0.0462 (14) | 0.0240 (10) | −0.0075 (9) | −0.0018 (8) | −0.0009 (9) |
C5 | 0.0405 (12) | 0.0384 (13) | 0.0335 (11) | −0.0161 (10) | −0.0028 (10) | −0.0028 (10) |
C6 | 0.0384 (11) | 0.0296 (11) | 0.0276 (10) | −0.0094 (9) | 0.0033 (9) | 0.0019 (8) |
C7 | 0.0257 (9) | 0.0258 (10) | 0.0197 (9) | 0.0018 (7) | 0.0049 (8) | 0.0005 (7) |
Cl1 | 0.0437 (3) | 0.0282 (3) | 0.0277 (2) | 0.0088 (2) | 0.0013 (2) | 0.00184 (19) |
Cl2 | 0.0303 (2) | 0.0312 (3) | 0.0279 (2) | −0.00242 (19) | 0.0028 (2) | −0.00384 (19) |
Geometric parameters (Å, º) top
Cd1—O2 | 2.3257 (15) | N2—H2C | 0.8158 |
Cd1—O1 | 2.4218 (17) | N2—H2B | 0.8370 |
Cd1—N1i | 2.495 (2) | C1—C6 | 1.388 (3) |
Cd1—Cl1 | 2.5020 (7) | C1—C2 | 1.394 (3) |
Cd1—Cl2 | 2.5570 (7) | C1—C7 | 1.501 (3) |
Cd1—Cl2ii | 2.6942 (8) | C2—C3 | 1.389 (3) |
O1—C7 | 1.247 (2) | C2—H2 | 0.9300 |
O2—C7 | 1.263 (2) | C3—C4 | 1.383 (3) |
N1—C3 | 1.439 (3) | C4—C5 | 1.387 (3) |
N1—Cd1i | 2.495 (2) | C4—H4 | 0.9300 |
N1—H1A | 0.7716 | C5—C6 | 1.391 (3) |
N1—H1B | 0.8085 | C5—H5 | 0.9300 |
N2—H2A | 0.8761 | C6—H6 | 0.9300 |
N2—H2D | 0.8799 | Cl2—Cd1ii | 2.6942 (8) |
| | | |
O2—Cd1—O1 | 54.80 (6) | H2A—N2—H2B | 113.7 |
O2—Cd1—N1i | 85.43 (6) | H2D—N2—H2B | 110.5 |
O1—Cd1—N1i | 89.02 (6) | H2C—N2—H2B | 111.6 |
O2—Cd1—Cl1 | 153.23 (4) | C6—C1—C2 | 120.04 (19) |
O1—Cd1—Cl1 | 98.50 (4) | C6—C1—C7 | 120.25 (18) |
N1i—Cd1—Cl1 | 92.91 (4) | C2—C1—C7 | 119.68 (17) |
O2—Cd1—Cl2 | 95.37 (4) | C3—C2—C1 | 120.24 (19) |
O1—Cd1—Cl2 | 150.05 (4) | C3—C2—H2 | 119.9 |
N1i—Cd1—Cl2 | 91.39 (5) | C1—C2—H2 | 119.9 |
Cl1—Cd1—Cl2 | 111.38 (3) | C4—C3—C2 | 119.86 (19) |
O2—Cd1—Cl2ii | 86.79 (4) | C4—C3—N1 | 120.43 (19) |
O1—Cd1—Cl2ii | 88.02 (5) | C2—C3—N1 | 119.65 (19) |
N1i—Cd1—Cl2ii | 172.00 (4) | C3—C4—C5 | 119.8 (2) |
Cl1—Cd1—Cl2ii | 94.88 (2) | C3—C4—H4 | 120.1 |
Cl2—Cd1—Cl2ii | 87.480 (19) | C5—C4—H4 | 120.1 |
C7—O1—Cd1 | 89.92 (12) | C4—C5—C6 | 120.9 (2) |
C7—O2—Cd1 | 93.97 (12) | C4—C5—H5 | 119.6 |
C3—N1—Cd1i | 111.79 (12) | C6—C5—H5 | 119.6 |
C3—N1—H1A | 114.1 | C1—C6—C5 | 119.1 (2) |
Cd1i—N1—H1A | 100.7 | C1—C6—H6 | 120.4 |
C3—N1—H1B | 92.7 | C5—C6—H6 | 120.4 |
Cd1i—N1—H1B | 35.2 | O1—C7—O2 | 121.18 (19) |
H1A—N1—H1B | 135.9 | O1—C7—C1 | 119.94 (17) |
H2A—N2—H2D | 104.5 | O2—C7—C1 | 118.85 (17) |
H2A—N2—H2C | 109.7 | Cd1—Cl2—Cd1ii | 92.520 (19) |
H2D—N2—H2C | 106.5 | | |
| | | |
O2—Cd1—O1—C7 | 2.00 (11) | C3—C4—C5—C6 | −0.9 (3) |
N1i—Cd1—O1—C7 | −83.10 (13) | C2—C1—C6—C5 | −0.6 (3) |
Cl1—Cd1—O1—C7 | −175.90 (12) | C7—C1—C6—C5 | −178.84 (19) |
Cl2—Cd1—O1—C7 | 7.99 (18) | C4—C5—C6—C1 | 1.7 (3) |
Cl2ii—Cd1—O1—C7 | 89.47 (12) | Cd1—O1—C7—O2 | −3.5 (2) |
O1—Cd1—O2—C7 | −1.98 (11) | Cd1—O1—C7—C1 | 174.45 (16) |
N1i—Cd1—O2—C7 | 90.05 (12) | Cd1—O2—C7—O1 | 3.7 (2) |
Cl1—Cd1—O2—C7 | 2.64 (16) | Cd1—O2—C7—C1 | −174.32 (15) |
Cl2—Cd1—O2—C7 | −178.98 (11) | C6—C1—C7—O1 | 10.4 (3) |
Cl2ii—Cd1—O2—C7 | −91.82 (11) | C2—C1—C7—O1 | −167.88 (19) |
C6—C1—C2—C3 | −1.4 (3) | C6—C1—C7—O2 | −171.60 (18) |
C7—C1—C2—C3 | 176.84 (16) | C2—C1—C7—O2 | 10.1 (3) |
C1—C2—C3—C4 | 2.3 (3) | O2—Cd1—Cl2—Cd1ii | 86.53 (4) |
C1—C2—C3—N1 | −174.85 (18) | O1—Cd1—Cl2—Cd1ii | 81.62 (9) |
Cd1i—N1—C3—C4 | −85.6 (2) | N1i—Cd1—Cl2—Cd1ii | 172.07 (4) |
Cd1i—N1—C3—C2 | 91.58 (18) | Cl1—Cd1—Cl2—Cd1ii | −94.25 (3) |
C2—C3—C4—C5 | −1.1 (3) | Cl2ii—Cd1—Cl2—Cd1ii | 0.0 |
N1—C3—C4—C5 | 176.0 (2) | | |
Symmetry codes: (i) −x+2, −y+1, −z+1; (ii) −x+2, −y+1, −z+2. |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
N1—H1A···Cl2iii | 0.77 | 2.75 | 3.512 (2) | 169 |
N2—H2B···Cl1iv | 0.84 | 2.43 | 3.262 (2) | 176 |
N2—H2D···Cl1ii | 0.88 | 2.44 | 3.309 (2) | 172 |
N2—H2A···O2 | 0.88 | 1.85 | 2.725 (2) | 177 |
N2—H2C···O1iv | 0.82 | 2.50 | 2.759 (2) | 100 |
Symmetry codes: (ii) −x+2, −y+1, −z+2; (iii) x−1, y, z−1; (iv) −x+2, y+1/2, −z+3/2. |
(II)
catena-poly[[[aquacadmium(II)]-bis(µ-4-aminobenzoato)-
κ3N:
O,
O';
κ3O,
O':
N]
monohydrate]
top
Crystal data top
[Cd(C7H6NO2)2(H2O)]·H2O | F(000) = 840 |
Mr = 420.70 | Dx = 1.717 Mg m−3 |
Monoclinic, C2/c | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -C 2yc | Cell parameters from 7693 reflections |
a = 15.338 (3) Å | θ = 3.6–27.5° |
b = 6.1963 (12) Å | µ = 1.37 mm−1 |
c = 20.000 (8) Å | T = 293 K |
β = 121.09 (2)° | Block, colourless |
V = 1627.7 (8) Å3 | 0.31 × 0.28 × 0.26 mm |
Z = 4 | |
Data collection top
Rigaku Saturn 724+ diffractometer with MM007-HF CCD area-detector | 1828 independent reflections |
Radiation source: rotating anode | 1729 reflections with I > 2σ(I) |
Confocal monochromator | Rint = 0.030 |
ω scans at fixed χ = 45° | θmax = 27.5°, θmin = 3.6° |
Absorption correction: multi-scan (SADABS; Sheldrick, 1996) | h = −19→19 |
Tmin = 0.676, Tmax = 0.717 | k = −7→8 |
7211 measured reflections | l = −25→25 |
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)] = 0.030 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.081 | H-atom parameters constrained |
S = 1.01 | w = 1/[σ2(Fo2) + (0.0601P)2 + 1.2127P] where P = (Fo2 + 2Fc2)/3 |
1828 reflections | (Δ/σ)max = 0.001 |
116 parameters | Δρmax = 0.86 e Å−3 |
91 restraints | Δρmin = −0.56 e Å−3 |
Special details top
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
planes. |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor
wR and goodness of fit S are based on F2, conventional
R-factors R are based on F, with F set to zero for
negative F2. The threshold expression of F2 >
σ(F2) is used only for calculating R-factors(gt) etc.
and is not relevant to the choice of reflections for refinement.
R-factors based on F2 are statistically about twice as large
as those based on F, and R-factors based on ALL data will be
even larger. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | Occ. (<1) |
Cd1 | 0.5000 | 0.92333 (4) | 0.2500 | 0.03136 (12) | |
N1 | −0.04115 (18) | 0.5428 (4) | −0.14811 (14) | 0.0392 (5) | |
H1A | −0.0832 | 0.6422 | −0.1765 | 0.047* | |
H1B | −0.0486 | 0.4135 | −0.1659 | 0.047* | |
O1 | 0.32597 (14) | 0.9706 (3) | 0.15796 (11) | 0.0355 (4) | |
O2 | 0.37991 (16) | 0.6367 (4) | 0.17934 (12) | 0.0468 (5) | |
O3W | 0.4922 (6) | 1.2956 (6) | 0.2652 (4) | 0.0545 (18) | 0.50 |
H3WA | 0.4308 | 1.3685 | 0.2357 | 0.065* | 0.50 |
H3WB | 0.5505 | 1.3707 | 0.3008 | 0.065* | 0.50 |
O4W | 0.2754 (3) | 0.3187 (8) | 0.7822 (2) | 0.0501 (11) | 0.50 |
H4WA | 0.2481 | 0.3818 | 0.8052 | 0.075* | 0.50 |
H4WB | 0.2336 | 0.2221 | 0.7514 | 0.075* | 0.50 |
C1 | 0.31132 (16) | 0.7719 (4) | 0.14050 (13) | 0.0295 (4) | |
C2 | 0.21319 (17) | 0.7039 (4) | 0.07042 (13) | 0.0283 (4) | |
C3 | 0.1989 (2) | 0.4916 (4) | 0.04318 (15) | 0.0338 (5) | |
H3 | 0.2469 | 0.3866 | 0.0726 | 0.041* | |
C4 | 0.1132 (2) | 0.4372 (4) | −0.02763 (17) | 0.0362 (6) | |
H4 | 0.1044 | 0.2958 | −0.0455 | 0.043* | |
C5 | 0.04037 (19) | 0.5920 (4) | −0.07216 (15) | 0.0319 (5) | |
C6 | 0.05241 (19) | 0.8009 (4) | −0.04340 (15) | 0.0377 (5) | |
H6 | 0.0027 | 0.9043 | −0.0715 | 0.045* | |
C7 | 0.13865 (19) | 0.8554 (4) | 0.02732 (15) | 0.0346 (5) | |
H7 | 0.1464 | 0.9959 | 0.0460 | 0.041* | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Cd1 | 0.02560 (16) | 0.02659 (16) | 0.02660 (16) | 0.000 | 0.00262 (11) | 0.000 |
N1 | 0.0274 (10) | 0.0443 (12) | 0.0324 (11) | −0.0033 (9) | 0.0058 (9) | −0.0024 (9) |
O1 | 0.0298 (9) | 0.0350 (9) | 0.0317 (9) | −0.0013 (7) | 0.0088 (7) | −0.0056 (7) |
O2 | 0.0361 (10) | 0.0381 (9) | 0.0395 (10) | 0.0051 (9) | 0.0005 (9) | 0.0038 (9) |
O3W | 0.042 (3) | 0.0233 (15) | 0.069 (5) | 0.0021 (18) | 0.007 (2) | 0.0060 (18) |
O4W | 0.055 (2) | 0.068 (3) | 0.0342 (19) | 0.045 (2) | 0.0276 (18) | 0.0086 (17) |
C1 | 0.0247 (10) | 0.0361 (12) | 0.0226 (9) | 0.0001 (9) | 0.0086 (8) | 0.0024 (9) |
C2 | 0.0254 (10) | 0.0322 (12) | 0.0223 (9) | −0.0008 (9) | 0.0088 (9) | 0.0018 (8) |
C3 | 0.0331 (12) | 0.0285 (11) | 0.0295 (11) | 0.0022 (10) | 0.0088 (10) | 0.0027 (10) |
C4 | 0.0370 (13) | 0.0295 (12) | 0.0319 (13) | −0.0025 (9) | 0.0106 (11) | −0.0008 (9) |
C5 | 0.0229 (11) | 0.0404 (14) | 0.0263 (11) | −0.0042 (9) | 0.0084 (10) | −0.0012 (9) |
C6 | 0.0257 (11) | 0.0397 (13) | 0.0338 (12) | 0.0077 (10) | 0.0055 (10) | 0.0007 (10) |
C7 | 0.0292 (12) | 0.0309 (11) | 0.0337 (12) | 0.0019 (10) | 0.0092 (10) | −0.0027 (10) |
Geometric parameters (Å, º) top
Cd1—O3W | 2.338 (4) | O3W—H3WA | 0.9300 |
Cd1—O3Wi | 2.338 (4) | O3W—H3WB | 0.9300 |
Cd1—O1 | 2.351 (2) | O4W—H4WA | 0.8603 |
Cd1—O1i | 2.351 (2) | O4W—H4WB | 0.8609 |
Cd1—O2 | 2.420 (2) | C1—C2 | 1.493 (3) |
Cd1—O2i | 2.420 (2) | C2—C7 | 1.383 (4) |
Cd1—N1ii | 2.434 (3) | C2—C3 | 1.397 (4) |
Cd1—N1iii | 2.434 (3) | C3—C4 | 1.387 (4) |
Cd1—C1i | 2.740 (2) | C3—H3 | 0.9300 |
N1—C5 | 1.415 (3) | C4—C5 | 1.390 (4) |
N1—Cd1iii | 2.434 (3) | C4—H4 | 0.9300 |
N1—H1A | 0.8600 | C5—C6 | 1.389 (4) |
N1—H1B | 0.8600 | C6—C7 | 1.390 (4) |
O1—C1 | 1.268 (3) | C6—H6 | 0.9300 |
O2—C1 | 1.252 (3) | C7—H7 | 0.9300 |
| | | |
O3W—Cd1—O3Wi | 18.7 (2) | N1iii—Cd1—C1i | 94.31 (8) |
O3W—Cd1—O1 | 82.26 (19) | C5—N1—Cd1iii | 114.38 (17) |
O3Wi—Cd1—O1 | 83.63 (19) | C5—N1—H1A | 120.0 |
O3W—Cd1—O1i | 83.63 (19) | Cd1iii—N1—H1A | 79.4 |
O3Wi—Cd1—O1i | 82.26 (19) | C5—N1—H1B | 120.0 |
O1—Cd1—O1i | 165.70 (10) | Cd1iii—N1—H1B | 76.7 |
O3W—Cd1—O2 | 136.51 (19) | H1A—N1—H1B | 120.0 |
O3Wi—Cd1—O2 | 136.29 (19) | C1—O1—Cd1 | 93.60 (14) |
O1—Cd1—O2 | 54.54 (7) | C1—O2—Cd1 | 90.79 (17) |
O1i—Cd1—O2 | 139.72 (7) | Cd1—O3W—H3WA | 120.0 |
O3W—Cd1—O2i | 136.29 (19) | Cd1—O3W—H3WB | 120.0 |
O3Wi—Cd1—O2i | 136.51 (19) | H3WA—O3W—H3WB | 120.0 |
O1—Cd1—O2i | 139.72 (7) | H4WA—O4W—H4WB | 108.0 |
O1i—Cd1—O2i | 54.54 (7) | O2—C1—O1 | 120.4 (2) |
O2—Cd1—O2i | 85.57 (10) | O2—C1—C2 | 120.7 (2) |
O3W—Cd1—N1ii | 75.71 (14) | O1—C1—C2 | 118.8 (2) |
O3Wi—Cd1—N1ii | 94.39 (14) | C7—C2—C3 | 118.9 (2) |
O1—Cd1—N1ii | 87.96 (8) | C7—C2—C1 | 120.1 (2) |
O1i—Cd1—N1ii | 90.81 (8) | C3—C2—C1 | 120.7 (2) |
O2—Cd1—N1ii | 95.97 (9) | C4—C3—C2 | 120.1 (2) |
O2i—Cd1—N1ii | 91.30 (8) | C4—C3—H3 | 119.9 |
O3W—Cd1—N1iii | 94.39 (14) | C2—C3—H3 | 119.9 |
O3Wi—Cd1—N1iii | 75.71 (14) | C3—C4—C5 | 120.7 (2) |
O1—Cd1—N1iii | 90.81 (8) | C3—C4—H4 | 119.6 |
O1i—Cd1—N1iii | 87.96 (8) | C5—C4—H4 | 119.6 |
O2—Cd1—N1iii | 91.30 (8) | C6—C5—C4 | 119.1 (2) |
O2i—Cd1—N1iii | 95.97 (9) | C6—C5—N1 | 120.0 (2) |
N1ii—Cd1—N1iii | 170.10 (12) | C4—C5—N1 | 120.7 (2) |
O3W—Cd1—C1i | 109.75 (19) | C5—C6—C7 | 120.1 (2) |
O3Wi—Cd1—C1i | 109.76 (19) | C5—C6—H6 | 120.0 |
O1—Cd1—C1i | 166.48 (8) | C7—C6—H6 | 120.0 |
O1i—Cd1—C1i | 27.50 (7) | C2—C7—C6 | 121.0 (2) |
O2—Cd1—C1i | 112.75 (7) | C2—C7—H7 | 119.5 |
O2i—Cd1—C1i | 27.19 (7) | C6—C7—H7 | 119.5 |
N1ii—Cd1—C1i | 89.08 (8) | | |
| | | |
O3W—Cd1—O1—C1 | −179.24 (18) | Cd1—O1—C1—O2 | 8.4 (2) |
O3Wi—Cd1—O1—C1 | 161.97 (19) | Cd1—O1—C1—C2 | −168.37 (17) |
O1i—Cd1—O1—C1 | 171.35 (14) | O2—C1—C2—C7 | −179.0 (2) |
O2—Cd1—O1—C1 | −4.57 (14) | O1—C1—C2—C7 | −2.3 (3) |
O2i—Cd1—O1—C1 | −13.8 (2) | O2—C1—C2—C3 | −5.0 (3) |
N1ii—Cd1—O1—C1 | −103.38 (15) | O1—C1—C2—C3 | 171.7 (2) |
N1iii—Cd1—O1—C1 | 86.45 (15) | C7—C2—C3—C4 | 2.7 (4) |
C1i—Cd1—O1—C1 | −25.9 (4) | C1—C2—C3—C4 | −171.3 (2) |
O3W—Cd1—O2—C1 | 12.3 (3) | C2—C3—C4—C5 | −0.3 (4) |
O3Wi—Cd1—O2—C1 | −14.9 (3) | C3—C4—C5—C6 | −2.5 (4) |
O1—Cd1—O2—C1 | 4.62 (14) | C3—C4—C5—N1 | 173.0 (3) |
O1i—Cd1—O2—C1 | −173.82 (13) | Cd1iii—N1—C5—C6 | 91.7 (3) |
O2i—Cd1—O2—C1 | 178.7 (2) | Cd1iii—N1—C5—C4 | −83.8 (3) |
N1ii—Cd1—O2—C1 | 87.82 (16) | C4—C5—C6—C7 | 2.9 (4) |
N1iii—Cd1—O2—C1 | −85.45 (16) | N1—C5—C6—C7 | −172.6 (3) |
C1i—Cd1—O2—C1 | 179.33 (10) | C3—C2—C7—C6 | −2.3 (4) |
Cd1—O2—C1—O1 | −8.1 (2) | C1—C2—C7—C6 | 171.8 (2) |
Cd1—O2—C1—C2 | 168.56 (18) | C5—C6—C7—C2 | −0.5 (4) |
Symmetry codes: (i) −x+1, y, −z+1/2; (ii) x+1/2, −y+3/2, z+1/2; (iii) −x+1/2, −y+3/2, −z. |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
N1—H1B···O3Wiv | 0.86 | 2.20 | 2.929 (5) | 142 |
N1—H1A···O4Wv | 0.86 | 2.17 | 2.954 (4) | 151 |
O3W—H3WB···O2vi | 0.93 | 1.89 | 2.702 (6) | 144 |
O3W—H3WA···O2vii | 0.93 | 1.93 | 2.707 (6) | 140 |
O4W—H4WB···O4Wviii | 0.86 | 2.57 | 3.290 (3) | 141 |
O4W—H4WA···O1ix | 0.86 | 1.88 | 2.736 (4) | 172 |
Symmetry codes: (iv) x−1/2, −y+3/2, z−1/2; (v) x−1/2, y+1/2, z−1; (vi) −x+1, y+1, −z+1/2; (vii) x, y+1, z; (viii) −x+1/2, y−1/2, −z+3/2; (ix) −x+1/2, −y+3/2, −z+1. |
(III) Di-µ-acetato-
κ4O:
O'-bis[(4-aminobenzoato-
κ2O,
O')(2,2'-bipyridine-
κ2N,
N')cadmium(II)]
top
Crystal data top
[Cd2(C2H3O2)2(C7H6NO2)2(C10H8N2)2] | F(000) = 1856 |
Mr = 927.51 | Dx = 1.682 Mg m−3 |
Orthorhombic, Pca21 | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: P 2c -2ac | Cell parameters from 32215 reflections |
a = 21.143 (4) Å | θ = 25.0° |
b = 8.0696 (16) Å | µ = 1.22 mm−1 |
c = 21.473 (4) Å | T = 293 K |
V = 3663.7 (13) Å3 | Block, colourless |
Z = 4 | 0.31 × 0.29 × 0.26 mm |
Data collection top
Rigaku Saturn 724+ diffractometer with MM007-HF CCD area-detector | 6329 independent reflections |
Radiation source: rotating anode | 5565 reflections with I > 2σ(I) |
Confocal monochromator | Rint = 0.047 |
ω scans at fixed χ = 45° | θmax = 25.0°, θmin = 3.2° |
Absorption correction: multi-scan (SADABS; Sheldrick, 1996) | h = −24→25 |
Tmin = 0.703, Tmax = 0.742 | k = −9→9 |
24681 measured reflections | l = −25→25 |
Refinement top
Refinement on F2 | Secondary atom site location: difference Fourier map |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.030 | H-atom parameters constrained |
wR(F2) = 0.068 | w = 1/[σ2(Fo2) + (0.0236P)2 + 2.705P] where P = (Fo2 + 2Fc2)/3 |
S = 1.04 | (Δ/σ)max = 0.002 |
6329 reflections | Δρmax = 0.64 e Å−3 |
489 parameters | Δρmin = −0.69 e Å−3 |
15 restraints | Absolute structure: Flack (1983), with 3018 Friedel pairs |
Primary atom site location: structure-invariant direct methods | Absolute structure parameter: 0.49 (3) |
Special details top
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
planes. |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor
wR and goodness of fit S are based on F2, conventional
R-factors R are based on F, with F set to zero for
negative F2. The threshold expression of F2 >
σ(F2) is used only for calculating R-factors(gt) etc.
and is not relevant to the choice of reflections for refinement.
R-factors based on F2 are statistically about twice as large
as those based on F, and R-factors based on ALL data will be
even larger. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
Cd1 | 0.304095 (13) | 0.87599 (4) | 0.460968 (15) | 0.03396 (9) | |
Cd2 | 0.438375 (13) | 0.62483 (4) | 0.552308 (15) | 0.03467 (9) | |
N1 | 0.23624 (18) | 0.9477 (5) | 0.5457 (2) | 0.0378 (10) | |
N2 | 0.2097 (2) | 0.9870 (6) | 0.4233 (2) | 0.0383 (11) | |
N3 | 0.5379 (2) | 0.5508 (7) | 0.5896 (2) | 0.0473 (12) | |
N4 | 0.5038 (2) | 0.5346 (6) | 0.4703 (2) | 0.0422 (11) | |
N5 | 0.5766 (2) | 0.9576 (7) | 0.1789 (3) | 0.0569 (14) | |
H5A | 0.5977 | 1.0472 | 0.1726 | 0.068* | |
H5B | 0.5872 | 0.8677 | 0.1601 | 0.068* | |
N6 | 0.1749 (2) | 0.4297 (7) | 0.8329 (2) | 0.0529 (12) | |
H6A | 0.1601 | 0.5125 | 0.8534 | 0.063* | |
H6B | 0.1581 | 0.3332 | 0.8370 | 0.063* | |
O1 | 0.35676 (18) | 1.0770 (5) | 0.3811 (2) | 0.0527 (10) | |
O2 | 0.35674 (17) | 0.8066 (5) | 0.37314 (19) | 0.0515 (10) | |
O3 | 0.38922 (17) | 0.6802 (5) | 0.64580 (18) | 0.0467 (9) | |
O4 | 0.39341 (19) | 0.4127 (5) | 0.62463 (19) | 0.0515 (10) | |
O5 | 0.48003 (18) | 0.8791 (5) | 0.5353 (3) | 0.0674 (16) | |
O6 | 0.38095 (19) | 0.9525 (7) | 0.5282 (2) | 0.0729 (15) | |
O7 | 0.3555 (2) | 0.5802 (6) | 0.4905 (2) | 0.0572 (8) | |
O8 | 0.25692 (18) | 0.6149 (5) | 0.4708 (3) | 0.0610 (12) | |
C1 | 0.4259 (2) | 0.9519 (7) | 0.3063 (3) | 0.0355 (12) | |
C2 | 0.4442 (2) | 0.8108 (7) | 0.2737 (3) | 0.0437 (13) | |
H2 | 0.4228 | 0.7119 | 0.2808 | 0.052* | |
C3 | 0.4929 (3) | 0.8131 (7) | 0.2316 (3) | 0.0465 (13) | |
H3 | 0.5039 | 0.7157 | 0.2111 | 0.056* | |
C4 | 0.5266 (2) | 0.9582 (8) | 0.2187 (3) | 0.0440 (13) | |
C5 | 0.5077 (3) | 1.1014 (7) | 0.2503 (3) | 0.0458 (14) | |
H5 | 0.5283 | 1.2011 | 0.2424 | 0.055* | |
C6 | 0.4586 (3) | 1.0966 (7) | 0.2932 (3) | 0.0460 (14) | |
H6 | 0.4474 | 1.1935 | 0.3139 | 0.055* | |
C7 | 0.3763 (2) | 0.9457 (8) | 0.3559 (2) | 0.0386 (12) | |
C8 | 0.3232 (2) | 0.5022 (6) | 0.7062 (3) | 0.0332 (12) | |
C9 | 0.3012 (2) | 0.6288 (7) | 0.7424 (3) | 0.0436 (14) | |
H9 | 0.3185 | 0.7339 | 0.7377 | 0.052* | |
C10 | 0.2534 (3) | 0.6047 (7) | 0.7861 (2) | 0.0444 (13) | |
H10 | 0.2401 | 0.6932 | 0.8105 | 0.053* | |
C11 | 0.2254 (2) | 0.4513 (7) | 0.7937 (3) | 0.0381 (12) | |
C12 | 0.2474 (3) | 0.3200 (7) | 0.7564 (3) | 0.0476 (14) | |
H12 | 0.2294 | 0.2154 | 0.7604 | 0.057* | |
C13 | 0.2961 (3) | 0.3453 (6) | 0.7135 (3) | 0.0430 (13) | |
H13 | 0.3106 | 0.2571 | 0.6895 | 0.052* | |
C14 | 0.3717 (2) | 0.5297 (7) | 0.6560 (3) | 0.0382 (13) | |
C15 | 0.1987 (3) | 1.0096 (8) | 0.3634 (4) | 0.0524 (18) | |
H15 | 0.2319 | 0.9912 | 0.3359 | 0.063* | |
C16 | 0.1414 (3) | 1.0586 (9) | 0.3386 (3) | 0.0623 (18) | |
H16 | 0.1357 | 1.0711 | 0.2959 | 0.075* | |
C17 | 0.0926 (2) | 1.0885 (8) | 0.3806 (3) | 0.0543 (16) | |
H17 | 0.0529 | 1.1199 | 0.3663 | 0.065* | |
C18 | 0.1036 (2) | 1.0713 (7) | 0.4435 (3) | 0.0466 (14) | |
H18 | 0.0718 | 1.0946 | 0.4721 | 0.056* | |
C19 | 0.1630 (2) | 1.0185 (6) | 0.4640 (4) | 0.0361 (12) | |
C20 | 0.1768 (3) | 0.9950 (6) | 0.5313 (3) | 0.0365 (15) | |
C21 | 0.1326 (3) | 1.0254 (8) | 0.5779 (3) | 0.0491 (15) | |
H21 | 0.0923 | 1.0621 | 0.5675 | 0.059* | |
C22 | 0.1487 (3) | 1.0010 (8) | 0.6401 (3) | 0.0562 (18) | |
H22 | 0.1195 | 1.0184 | 0.6718 | 0.067* | |
C23 | 0.2105 (3) | 0.9491 (9) | 0.6530 (3) | 0.0581 (17) | |
H23 | 0.2234 | 0.9335 | 0.6941 | 0.070* | |
C24 | 0.2517 (3) | 0.9215 (7) | 0.6055 (3) | 0.0468 (13) | |
H24 | 0.2921 | 0.8830 | 0.6148 | 0.056* | |
C25 | 0.5530 (3) | 0.5677 (9) | 0.6505 (3) | 0.0518 (15) | |
H25 | 0.5219 | 0.6034 | 0.6781 | 0.062* | |
C26 | 0.6121 (3) | 0.5345 (9) | 0.6733 (3) | 0.0584 (16) | |
H26 | 0.6212 | 0.5497 | 0.7153 | 0.070* | |
C27 | 0.6565 (3) | 0.4794 (9) | 0.6339 (3) | 0.0658 (19) | |
H27 | 0.6967 | 0.4534 | 0.6486 | 0.079* | |
C28 | 0.6428 (3) | 0.4612 (8) | 0.5713 (3) | 0.0567 (17) | |
H28 | 0.6735 | 0.4244 | 0.5436 | 0.068* | |
C29 | 0.5825 (2) | 0.4988 (6) | 0.5508 (4) | 0.0430 (14) | |
C30 | 0.5636 (2) | 0.4894 (7) | 0.4829 (3) | 0.0388 (15) | |
C31 | 0.6063 (3) | 0.4429 (9) | 0.4377 (3) | 0.0612 (18) | |
H31 | 0.6476 | 0.4139 | 0.4478 | 0.073* | |
C32 | 0.5855 (4) | 0.4411 (11) | 0.3773 (4) | 0.075 (2) | |
H32 | 0.6127 | 0.4084 | 0.3456 | 0.090* | |
C33 | 0.5261 (4) | 0.4863 (9) | 0.3635 (4) | 0.068 (2) | |
H33 | 0.5125 | 0.4857 | 0.3224 | 0.082* | |
C34 | 0.4855 (3) | 0.5334 (8) | 0.4102 (3) | 0.0512 (14) | |
H34 | 0.4445 | 0.5652 | 0.4001 | 0.061* | |
C35 | 0.4392 (2) | 0.9815 (7) | 0.5242 (3) | 0.0326 (12) | |
C36 | 0.4575 (4) | 1.1553 (8) | 0.5070 (4) | 0.0691 (19) | |
H36A | 0.4659 | 1.1610 | 0.4631 | 0.104* | |
H36B | 0.4949 | 1.1865 | 0.5296 | 0.104* | |
H36C | 0.4236 | 1.2296 | 0.5173 | 0.104* | |
C37 | 0.3002 (3) | 0.5235 (9) | 0.4876 (4) | 0.0559 (9) | |
C38 | 0.2867 (4) | 0.3466 (8) | 0.5027 (4) | 0.069 (2) | |
H38A | 0.3025 | 0.2771 | 0.4699 | 0.103* | |
H38B | 0.2419 | 0.3310 | 0.5067 | 0.103* | |
H38C | 0.3071 | 0.3178 | 0.5411 | 0.103* | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Cd1 | 0.02493 (15) | 0.04003 (19) | 0.03691 (18) | 0.00165 (14) | 0.00181 (15) | 0.0029 (2) |
Cd2 | 0.02506 (15) | 0.0414 (2) | 0.03759 (18) | 0.00058 (14) | 0.00268 (15) | 0.0044 (2) |
N1 | 0.030 (2) | 0.048 (2) | 0.035 (3) | −0.0038 (18) | −0.006 (2) | −0.002 (2) |
N2 | 0.031 (2) | 0.051 (3) | 0.033 (3) | 0.0072 (19) | −0.001 (2) | 0.005 (2) |
N3 | 0.035 (2) | 0.058 (3) | 0.049 (4) | 0.005 (2) | 0.003 (2) | 0.010 (3) |
N4 | 0.038 (2) | 0.045 (3) | 0.043 (3) | 0.004 (2) | −0.003 (2) | −0.005 (2) |
N5 | 0.054 (3) | 0.060 (3) | 0.056 (3) | 0.005 (3) | 0.025 (3) | 0.008 (3) |
N6 | 0.053 (3) | 0.059 (3) | 0.047 (3) | −0.013 (3) | 0.016 (2) | −0.001 (3) |
O1 | 0.050 (2) | 0.051 (2) | 0.057 (3) | 0.0097 (18) | 0.0139 (19) | −0.004 (2) |
O2 | 0.050 (2) | 0.057 (3) | 0.047 (2) | −0.0048 (19) | 0.0130 (19) | 0.004 (2) |
O3 | 0.048 (2) | 0.042 (2) | 0.050 (2) | −0.0091 (17) | 0.0157 (18) | −0.0013 (18) |
O4 | 0.053 (2) | 0.050 (2) | 0.051 (2) | −0.0011 (18) | 0.0183 (19) | −0.005 (2) |
O5 | 0.044 (2) | 0.050 (3) | 0.108 (5) | 0.0038 (19) | 0.029 (2) | 0.021 (3) |
O6 | 0.038 (2) | 0.129 (4) | 0.052 (3) | −0.030 (3) | −0.0069 (19) | 0.025 (3) |
O7 | 0.0517 (10) | 0.0634 (12) | 0.0565 (12) | −0.0094 (9) | −0.0092 (8) | 0.0044 (9) |
O8 | 0.044 (2) | 0.051 (2) | 0.088 (4) | 0.0032 (18) | 0.014 (2) | 0.014 (2) |
C1 | 0.034 (2) | 0.036 (3) | 0.036 (3) | −0.004 (2) | 0.003 (2) | 0.005 (2) |
C2 | 0.048 (3) | 0.046 (3) | 0.037 (3) | −0.012 (2) | 0.004 (2) | −0.005 (3) |
C3 | 0.054 (3) | 0.044 (3) | 0.042 (3) | −0.002 (3) | 0.007 (3) | −0.005 (3) |
C4 | 0.034 (2) | 0.058 (4) | 0.040 (3) | 0.008 (3) | 0.005 (2) | 0.009 (3) |
C5 | 0.045 (3) | 0.036 (3) | 0.057 (4) | −0.003 (2) | 0.005 (3) | 0.011 (3) |
C6 | 0.041 (3) | 0.044 (3) | 0.052 (4) | 0.008 (2) | 0.006 (3) | −0.007 (3) |
C7 | 0.031 (3) | 0.056 (4) | 0.028 (3) | −0.009 (3) | −0.005 (2) | 0.001 (3) |
C8 | 0.030 (2) | 0.042 (3) | 0.028 (3) | 0.003 (2) | 0.000 (2) | 0.002 (2) |
C9 | 0.042 (3) | 0.039 (3) | 0.050 (3) | −0.004 (2) | −0.003 (3) | −0.002 (3) |
C10 | 0.049 (3) | 0.049 (3) | 0.036 (3) | −0.007 (3) | 0.012 (3) | −0.008 (2) |
C11 | 0.037 (2) | 0.049 (3) | 0.028 (3) | −0.001 (2) | −0.001 (2) | 0.001 (3) |
C12 | 0.052 (3) | 0.034 (3) | 0.056 (3) | −0.004 (2) | 0.011 (3) | 0.011 (3) |
C13 | 0.052 (3) | 0.031 (3) | 0.046 (3) | 0.005 (2) | 0.012 (3) | 0.001 (2) |
C14 | 0.029 (2) | 0.051 (3) | 0.034 (3) | 0.004 (2) | −0.001 (2) | 0.006 (3) |
C15 | 0.038 (3) | 0.063 (4) | 0.056 (4) | 0.003 (3) | 0.005 (3) | 0.004 (3) |
C16 | 0.056 (4) | 0.080 (5) | 0.051 (4) | 0.013 (4) | −0.007 (3) | 0.016 (4) |
C17 | 0.032 (3) | 0.071 (4) | 0.060 (4) | 0.008 (3) | −0.013 (3) | 0.003 (3) |
C18 | 0.031 (3) | 0.058 (4) | 0.051 (4) | 0.010 (2) | −0.001 (2) | −0.003 (3) |
C19 | 0.034 (2) | 0.034 (3) | 0.040 (3) | −0.0007 (19) | 0.006 (3) | 0.003 (3) |
C20 | 0.026 (2) | 0.033 (3) | 0.051 (4) | 0.002 (2) | 0.000 (3) | 0.001 (2) |
C21 | 0.038 (3) | 0.064 (4) | 0.046 (4) | 0.006 (3) | 0.010 (3) | 0.001 (3) |
C22 | 0.050 (3) | 0.073 (5) | 0.046 (4) | 0.007 (3) | 0.017 (3) | 0.001 (3) |
C23 | 0.069 (4) | 0.071 (4) | 0.034 (4) | 0.011 (4) | 0.001 (3) | 0.005 (3) |
C24 | 0.046 (3) | 0.049 (3) | 0.046 (3) | 0.007 (3) | −0.005 (3) | −0.003 (3) |
C25 | 0.046 (3) | 0.075 (5) | 0.034 (3) | 0.004 (3) | −0.005 (3) | −0.005 (3) |
C26 | 0.056 (4) | 0.068 (4) | 0.051 (4) | 0.001 (3) | −0.012 (3) | 0.004 (3) |
C27 | 0.046 (3) | 0.086 (5) | 0.066 (5) | 0.005 (3) | −0.022 (3) | 0.002 (4) |
C28 | 0.041 (3) | 0.057 (4) | 0.072 (5) | 0.012 (3) | −0.003 (3) | −0.005 (3) |
C29 | 0.035 (3) | 0.037 (3) | 0.057 (4) | −0.002 (2) | 0.000 (3) | 0.000 (3) |
C30 | 0.033 (3) | 0.043 (4) | 0.040 (4) | −0.005 (2) | 0.001 (2) | 0.002 (2) |
C31 | 0.042 (3) | 0.078 (5) | 0.063 (5) | 0.023 (3) | 0.012 (3) | −0.008 (4) |
C32 | 0.060 (4) | 0.106 (6) | 0.060 (5) | 0.019 (4) | 0.020 (4) | −0.012 (5) |
C33 | 0.081 (5) | 0.075 (5) | 0.049 (4) | 0.006 (4) | −0.004 (4) | −0.007 (4) |
C34 | 0.054 (3) | 0.055 (4) | 0.045 (3) | 0.002 (3) | −0.005 (3) | −0.004 (3) |
C35 | 0.027 (3) | 0.041 (3) | 0.030 (3) | −0.002 (2) | 0.0083 (19) | −0.005 (2) |
C36 | 0.080 (5) | 0.042 (4) | 0.085 (5) | 0.001 (3) | 0.013 (4) | 0.002 (3) |
C37 | 0.0505 (13) | 0.0622 (16) | 0.0550 (15) | −0.0095 (12) | −0.0076 (12) | 0.0045 (13) |
C38 | 0.081 (5) | 0.035 (4) | 0.091 (6) | 0.008 (3) | 0.007 (4) | 0.006 (4) |
Geometric parameters (Å, º) top
Cd1—O6 | 2.260 (4) | C9—H9 | 0.9300 |
Cd1—O2 | 2.260 (4) | C10—C11 | 1.382 (7) |
Cd1—N2 | 2.333 (4) | C10—H10 | 0.9300 |
Cd1—O8 | 2.341 (4) | C11—C12 | 1.408 (8) |
Cd1—N1 | 2.389 (5) | C12—C13 | 1.396 (7) |
Cd1—O1 | 2.610 (4) | C12—H12 | 0.9300 |
Cd2—O7 | 2.229 (4) | C13—H13 | 0.9300 |
Cd2—O5 | 2.263 (4) | C15—C16 | 1.381 (9) |
Cd2—O3 | 2.304 (4) | C15—H15 | 0.9300 |
Cd2—N3 | 2.330 (5) | C16—C17 | 1.392 (9) |
Cd2—N4 | 2.355 (5) | C16—H16 | 0.9300 |
Cd2—O4 | 2.499 (4) | C17—C18 | 1.377 (8) |
N1—C24 | 1.342 (7) | C17—H17 | 0.9300 |
N1—C20 | 1.350 (6) | C18—C19 | 1.397 (7) |
N2—C15 | 1.318 (9) | C18—H18 | 0.9300 |
N2—C19 | 1.343 (8) | C19—C20 | 1.488 (10) |
N3—C29 | 1.326 (9) | C20—C21 | 1.389 (8) |
N3—C25 | 1.353 (8) | C21—C22 | 1.392 (9) |
N4—C30 | 1.343 (7) | C21—H21 | 0.9300 |
N4—C34 | 1.347 (8) | C22—C23 | 1.400 (9) |
N5—C4 | 1.361 (7) | C22—H22 | 0.9300 |
N5—H5A | 0.8600 | C23—C24 | 1.360 (9) |
N5—H5B | 0.8600 | C23—H23 | 0.9300 |
N6—C11 | 1.370 (7) | C24—H24 | 0.9300 |
N6—H6A | 0.8600 | C25—C26 | 1.367 (8) |
N6—H6B | 0.8600 | C25—H25 | 0.9300 |
O1—C7 | 1.260 (7) | C26—C27 | 1.341 (9) |
O2—C7 | 1.252 (7) | C26—H26 | 0.9300 |
O3—C14 | 1.289 (7) | C27—C28 | 1.381 (9) |
O4—C14 | 1.247 (7) | C27—H27 | 0.9300 |
O5—C35 | 1.219 (6) | C28—C29 | 1.383 (8) |
O6—C35 | 1.256 (6) | C28—H28 | 0.9300 |
O7—C37 | 1.257 (7) | C29—C30 | 1.515 (11) |
O8—C37 | 1.229 (8) | C30—C31 | 1.377 (9) |
C1—C6 | 1.386 (8) | C31—C32 | 1.369 (10) |
C1—C2 | 1.391 (8) | C31—H31 | 0.9300 |
C1—C7 | 1.496 (7) | C32—C33 | 1.340 (10) |
C2—C3 | 1.371 (7) | C32—H32 | 0.9300 |
C2—H2 | 0.9300 | C33—C34 | 1.374 (9) |
C3—C4 | 1.398 (8) | C33—H33 | 0.9300 |
C3—H3 | 0.9300 | C34—H34 | 0.9300 |
C4—C5 | 1.398 (8) | C35—C36 | 1.501 (8) |
C5—C6 | 1.389 (8) | C36—H36A | 0.9600 |
C5—H5 | 0.9300 | C36—H36B | 0.9600 |
C6—H6 | 0.9300 | C36—H36C | 0.9600 |
C8—C9 | 1.366 (8) | C37—C38 | 1.491 (9) |
C8—C13 | 1.398 (7) | C38—H38A | 0.9600 |
C8—C14 | 1.503 (8) | C38—H38B | 0.9600 |
C9—C10 | 1.392 (8) | C38—H38C | 0.9600 |
| | | |
O6—Cd1—O2 | 104.27 (16) | C10—C11—C12 | 117.7 (5) |
O6—Cd1—N2 | 137.07 (19) | C13—C12—C11 | 120.6 (5) |
O2—Cd1—N2 | 103.11 (16) | C13—C12—H12 | 119.7 |
O6—Cd1—O8 | 119.66 (16) | C11—C12—H12 | 119.7 |
O2—Cd1—O8 | 93.56 (16) | C12—C13—C8 | 120.6 (5) |
N2—Cd1—O8 | 90.71 (15) | C12—C13—H13 | 119.7 |
O6—Cd1—N1 | 83.05 (15) | C8—C13—H13 | 119.7 |
O2—Cd1—N1 | 172.53 (14) | O4—C14—O3 | 121.0 (5) |
N2—Cd1—N1 | 69.98 (16) | O4—C14—C8 | 121.8 (5) |
O8—Cd1—N1 | 83.89 (15) | O3—C14—C8 | 117.2 (5) |
O6—Cd1—O1 | 86.74 (15) | N2—C15—C16 | 124.8 (6) |
O2—Cd1—O1 | 52.82 (13) | N2—C15—H15 | 117.6 |
N2—Cd1—O1 | 84.16 (14) | C16—C15—H15 | 117.6 |
O8—Cd1—O1 | 143.18 (17) | C15—C16—C17 | 116.7 (7) |
N1—Cd1—O1 | 127.32 (14) | C15—C16—H16 | 121.7 |
O7—Cd2—O5 | 110.89 (17) | C17—C16—H16 | 121.7 |
O7—Cd2—O3 | 101.29 (15) | C18—C17—C16 | 119.6 (5) |
O5—Cd2—O3 | 98.06 (16) | C18—C17—H17 | 120.2 |
O7—Cd2—N3 | 150.93 (18) | C16—C17—H17 | 120.2 |
O5—Cd2—N3 | 86.36 (17) | C17—C18—C19 | 119.4 (6) |
O3—Cd2—N3 | 99.05 (16) | C17—C18—H18 | 120.3 |
O7—Cd2—N4 | 88.09 (16) | C19—C18—H18 | 120.3 |
O5—Cd2—N4 | 86.05 (16) | N2—C19—C18 | 120.9 (7) |
O3—Cd2—N4 | 167.52 (15) | N2—C19—C20 | 117.7 (5) |
N3—Cd2—N4 | 69.33 (17) | C18—C19—C20 | 121.4 (5) |
O7—Cd2—O4 | 87.73 (15) | N1—C20—C21 | 120.7 (6) |
O5—Cd2—O4 | 150.40 (17) | N1—C20—C19 | 116.2 (5) |
O3—Cd2—O4 | 54.53 (13) | C21—C20—C19 | 123.1 (5) |
N3—Cd2—O4 | 87.38 (16) | C20—C21—C22 | 120.1 (6) |
N4—Cd2—O4 | 118.45 (15) | C20—C21—H21 | 119.9 |
C24—N1—C20 | 119.4 (5) | C22—C21—H21 | 119.9 |
C24—N1—Cd1 | 123.0 (3) | C21—C22—C23 | 117.4 (6) |
C20—N1—Cd1 | 116.9 (4) | C21—C22—H22 | 121.3 |
C15—N2—C19 | 118.6 (5) | C23—C22—H22 | 121.3 |
C15—N2—Cd1 | 122.9 (4) | C24—C23—C22 | 119.8 (6) |
C19—N2—Cd1 | 118.4 (4) | C24—C23—H23 | 120.1 |
C29—N3—C25 | 118.1 (6) | C22—C23—H23 | 120.1 |
C29—N3—Cd2 | 120.5 (5) | N1—C24—C23 | 122.4 (5) |
C25—N3—Cd2 | 121.3 (4) | N1—C24—H24 | 118.8 |
C30—N4—C34 | 117.5 (5) | C23—C24—H24 | 118.8 |
C30—N4—Cd2 | 119.1 (4) | N3—C25—C26 | 122.8 (6) |
C34—N4—Cd2 | 123.3 (4) | N3—C25—H25 | 118.6 |
C4—N5—H5A | 120.0 | C26—C25—H25 | 118.6 |
C4—N5—H5B | 120.0 | C27—C26—C25 | 118.6 (7) |
H5A—N5—H5B | 120.0 | C27—C26—H26 | 120.7 |
C11—N6—H6A | 120.0 | C25—C26—H26 | 120.7 |
C11—N6—H6B | 120.0 | C26—C27—C28 | 120.2 (6) |
H6A—N6—H6B | 120.0 | C26—C27—H27 | 119.9 |
C7—O1—Cd1 | 84.2 (3) | C28—C27—H27 | 119.9 |
C7—O2—Cd1 | 100.8 (3) | C27—C28—C29 | 118.6 (7) |
C14—O3—Cd2 | 95.5 (3) | C27—C28—H28 | 120.7 |
C14—O4—Cd2 | 87.6 (3) | C29—C28—H28 | 120.7 |
C35—O5—Cd2 | 111.7 (3) | N3—C29—C28 | 121.7 (8) |
C35—O6—Cd1 | 135.4 (4) | N3—C29—C30 | 115.7 (5) |
C37—O7—Cd2 | 145.1 (5) | C28—C29—C30 | 122.6 (6) |
C37—O8—Cd1 | 104.4 (4) | N4—C30—C31 | 123.3 (6) |
C6—C1—C2 | 116.7 (5) | N4—C30—C29 | 115.3 (5) |
C6—C1—C7 | 121.5 (5) | C31—C30—C29 | 121.3 (5) |
C2—C1—C7 | 121.7 (5) | C32—C31—C30 | 117.3 (6) |
C3—C2—C1 | 122.0 (5) | C32—C31—H31 | 121.3 |
C3—C2—H2 | 119.0 | C30—C31—H31 | 121.3 |
C1—C2—H2 | 119.0 | C33—C32—C31 | 120.5 (7) |
C2—C3—C4 | 121.6 (5) | C33—C32—H32 | 119.7 |
C2—C3—H3 | 119.2 | C31—C32—H32 | 119.7 |
C4—C3—H3 | 119.2 | C32—C33—C34 | 119.9 (7) |
N5—C4—C5 | 121.9 (6) | C32—C33—H33 | 120.0 |
N5—C4—C3 | 121.1 (6) | C34—C33—H33 | 120.0 |
C5—C4—C3 | 116.9 (5) | N4—C34—C33 | 121.5 (6) |
C6—C5—C4 | 120.8 (5) | N4—C34—H34 | 119.3 |
C6—C5—H5 | 119.6 | C33—C34—H34 | 119.3 |
C4—C5—H5 | 119.6 | O5—C35—O6 | 123.7 (6) |
C1—C6—C5 | 122.1 (5) | O5—C35—C36 | 119.9 (5) |
C1—C6—H6 | 119.0 | O6—C35—C36 | 116.4 (5) |
C5—C6—H6 | 119.0 | C35—C36—H36A | 109.5 |
O2—C7—O1 | 121.3 (5) | C35—C36—H36B | 109.5 |
O2—C7—C1 | 118.2 (5) | H36A—C36—H36B | 109.5 |
O1—C7—C1 | 120.5 (5) | C35—C36—H36C | 109.5 |
C9—C8—C13 | 118.2 (5) | H36A—C36—H36C | 109.5 |
C9—C8—C14 | 122.0 (5) | H36B—C36—H36C | 109.5 |
C13—C8—C14 | 119.6 (5) | O8—C37—O7 | 119.2 (6) |
C8—C9—C10 | 121.8 (5) | O8—C37—C38 | 119.8 (6) |
C8—C9—H9 | 119.1 | O7—C37—C38 | 121.0 (6) |
C10—C9—H9 | 119.1 | C37—C38—H38A | 109.5 |
C11—C10—C9 | 121.1 (5) | C37—C38—H38B | 109.5 |
C11—C10—H10 | 119.5 | H38A—C38—H38B | 109.5 |
C9—C10—H10 | 119.5 | C37—C38—H38C | 109.5 |
N6—C11—C10 | 121.4 (5) | H38A—C38—H38C | 109.5 |
N6—C11—C12 | 120.8 (5) | H38B—C38—H38C | 109.5 |
| | | |
O6—Cd1—N1—C24 | −35.5 (4) | C7—C1—C6—C5 | 175.6 (5) |
O2—Cd1—N1—C24 | 155.8 (10) | C4—C5—C6—C1 | −0.6 (9) |
N2—Cd1—N1—C24 | 178.4 (5) | Cd1—O2—C7—O1 | −10.6 (6) |
O8—Cd1—N1—C24 | 85.4 (4) | Cd1—O2—C7—C1 | 166.7 (4) |
O1—Cd1—N1—C24 | −116.0 (4) | Cd1—O1—C7—O2 | 9.0 (5) |
O6—Cd1—N1—C20 | 153.8 (4) | Cd1—O1—C7—C1 | −168.2 (5) |
O2—Cd1—N1—C20 | −14.9 (14) | C6—C1—C7—O2 | −167.3 (5) |
N2—Cd1—N1—C20 | 7.8 (4) | C2—C1—C7—O2 | 8.7 (8) |
O8—Cd1—N1—C20 | −85.2 (4) | C6—C1—C7—O1 | 9.9 (8) |
O1—Cd1—N1—C20 | 73.3 (4) | C2—C1—C7—O1 | −174.0 (5) |
O6—Cd1—N2—C15 | 123.4 (5) | C13—C8—C9—C10 | 0.6 (8) |
O2—Cd1—N2—C15 | −5.1 (5) | C14—C8—C9—C10 | 175.8 (5) |
O8—Cd1—N2—C15 | −98.9 (5) | C8—C9—C10—C11 | −1.3 (9) |
N1—Cd1—N2—C15 | 177.8 (5) | C9—C10—C11—N6 | −174.7 (5) |
O1—Cd1—N2—C15 | 44.5 (5) | C9—C10—C11—C12 | 0.9 (8) |
O6—Cd1—N2—C19 | −61.4 (5) | N6—C11—C12—C13 | 175.8 (5) |
O2—Cd1—N2—C19 | 170.2 (4) | C10—C11—C12—C13 | 0.2 (8) |
O8—Cd1—N2—C19 | 76.3 (4) | C11—C12—C13—C8 | −0.8 (8) |
N1—Cd1—N2—C19 | −6.9 (4) | C9—C8—C13—C12 | 0.5 (8) |
O1—Cd1—N2—C19 | −140.2 (4) | C14—C8—C13—C12 | −174.9 (5) |
O7—Cd2—N3—C29 | 42.3 (6) | Cd2—O4—C14—O3 | −11.6 (5) |
O5—Cd2—N3—C29 | −86.1 (5) | Cd2—O4—C14—C8 | 167.1 (5) |
O3—Cd2—N3—C29 | 176.3 (4) | Cd2—O3—C14—O4 | 12.6 (6) |
N4—Cd2—N3—C29 | 1.1 (4) | Cd2—O3—C14—C8 | −166.2 (4) |
O4—Cd2—N3—C29 | 122.9 (4) | C9—C8—C14—O4 | 177.3 (5) |
O7—Cd2—N3—C25 | −141.2 (5) | C13—C8—C14—O4 | −7.5 (8) |
O5—Cd2—N3—C25 | 90.4 (5) | C9—C8—C14—O3 | −3.9 (8) |
O3—Cd2—N3—C25 | −7.2 (5) | C13—C8—C14—O3 | 171.2 (5) |
N4—Cd2—N3—C25 | 177.5 (6) | C19—N2—C15—C16 | −2.3 (10) |
O4—Cd2—N3—C25 | −60.7 (5) | Cd1—N2—C15—C16 | 173.0 (5) |
O7—Cd2—N4—C30 | −162.5 (4) | N2—C15—C16—C17 | 1.1 (11) |
O5—Cd2—N4—C30 | 86.4 (4) | C15—C16—C17—C18 | 1.1 (10) |
O3—Cd2—N4—C30 | −23.3 (9) | C16—C17—C18—C19 | −2.2 (9) |
N3—Cd2—N4—C30 | −1.2 (4) | C15—N2—C19—C18 | 1.1 (8) |
O4—Cd2—N4—C30 | −76.1 (4) | Cd1—N2—C19—C18 | −174.4 (4) |
O7—Cd2—N4—C34 | 21.0 (5) | C15—N2—C19—C20 | −178.9 (5) |
O5—Cd2—N4—C34 | −90.1 (5) | Cd1—N2—C19—C20 | 5.6 (6) |
O3—Cd2—N4—C34 | 160.1 (6) | C17—C18—C19—N2 | 1.1 (8) |
N3—Cd2—N4—C34 | −177.7 (5) | C17—C18—C19—C20 | −178.9 (5) |
O4—Cd2—N4—C34 | 107.4 (5) | C24—N1—C20—C21 | 3.5 (8) |
O6—Cd1—O1—C7 | 105.3 (3) | Cd1—N1—C20—C21 | 174.6 (4) |
O2—Cd1—O1—C7 | −5.3 (3) | C24—N1—C20—C19 | −178.9 (5) |
N2—Cd1—O1—C7 | −116.7 (3) | Cd1—N1—C20—C19 | −7.8 (6) |
O8—Cd1—O1—C7 | −33.3 (4) | N2—C19—C20—N1 | 1.7 (7) |
N1—Cd1—O1—C7 | −176.0 (3) | C18—C19—C20—N1 | −178.4 (5) |
O6—Cd1—O2—C7 | −69.1 (4) | N2—C19—C20—C21 | 179.2 (5) |
N2—Cd1—O2—C7 | 77.5 (3) | C18—C19—C20—C21 | −0.8 (8) |
O8—Cd1—O2—C7 | 169.1 (3) | N1—C20—C21—C22 | −2.5 (9) |
N1—Cd1—O2—C7 | 99.4 (12) | C19—C20—C21—C22 | −179.9 (5) |
O1—Cd1—O2—C7 | 5.4 (3) | C20—C21—C22—C23 | 1.4 (10) |
O7—Cd2—O3—C14 | 72.3 (3) | C21—C22—C23—C24 | −1.3 (11) |
O5—Cd2—O3—C14 | −174.4 (3) | C20—N1—C24—C23 | −3.5 (9) |
N3—Cd2—O3—C14 | −86.8 (3) | Cd1—N1—C24—C23 | −174.0 (5) |
N4—Cd2—O3—C14 | −65.8 (8) | C22—C23—C24—N1 | 2.4 (10) |
O4—Cd2—O3—C14 | −6.6 (3) | C29—N3—C25—C26 | 0.4 (10) |
O7—Cd2—O4—C14 | −98.8 (3) | Cd2—N3—C25—C26 | −176.1 (5) |
O5—Cd2—O4—C14 | 31.9 (5) | N3—C25—C26—C27 | −1.5 (11) |
O3—Cd2—O4—C14 | 6.8 (3) | C25—C26—C27—C28 | 1.6 (11) |
N3—Cd2—O4—C14 | 109.8 (3) | C26—C27—C28—C29 | −0.8 (11) |
N4—Cd2—O4—C14 | 174.6 (3) | C25—N3—C29—C28 | 0.5 (9) |
O7—Cd2—O5—C35 | 36.6 (5) | Cd2—N3—C29—C28 | 177.0 (4) |
O3—Cd2—O5—C35 | −68.8 (5) | C25—N3—C29—C30 | −177.5 (5) |
N3—Cd2—O5—C35 | −167.5 (5) | Cd2—N3—C29—C30 | −0.9 (6) |
N4—Cd2—O5—C35 | 123.0 (5) | C27—C28—C29—N3 | −0.3 (9) |
O4—Cd2—O5—C35 | −89.3 (5) | C27—C28—C29—C30 | 177.5 (6) |
O2—Cd1—O6—C35 | 10.5 (7) | C34—N4—C30—C31 | 0.1 (9) |
N2—Cd1—O6—C35 | −117.6 (6) | Cd2—N4—C30—C31 | −176.7 (5) |
O8—Cd1—O6—C35 | 113.1 (6) | C34—N4—C30—C29 | 177.9 (5) |
N1—Cd1—O6—C35 | −168.0 (7) | Cd2—N4—C30—C29 | 1.1 (6) |
O1—Cd1—O6—C35 | −39.8 (6) | N3—C29—C30—N4 | −0.2 (7) |
O5—Cd2—O7—C37 | −137.1 (8) | C28—C29—C30—N4 | −178.1 (5) |
O3—Cd2—O7—C37 | −33.8 (8) | N3—C29—C30—C31 | 177.7 (6) |
N3—Cd2—O7—C37 | 99.8 (8) | C28—C29—C30—C31 | −0.2 (9) |
N4—Cd2—O7—C37 | 137.9 (8) | N4—C30—C31—C32 | −1.0 (11) |
O4—Cd2—O7—C37 | 19.3 (8) | C29—C30—C31—C32 | −178.7 (6) |
O6—Cd1—O8—C37 | −35.8 (6) | C30—C31—C32—C33 | 1.2 (12) |
O2—Cd1—O8—C37 | 72.8 (5) | C31—C32—C33—C34 | −0.6 (13) |
N2—Cd1—O8—C37 | 176.0 (5) | C30—N4—C34—C33 | 0.6 (9) |
N1—Cd1—O8—C37 | −114.2 (5) | Cd2—N4—C34—C33 | 177.2 (5) |
O1—Cd1—O8—C37 | 94.8 (6) | C32—C33—C34—N4 | −0.4 (11) |
C6—C1—C2—C3 | 1.2 (8) | Cd2—O5—C35—O6 | 6.9 (8) |
C7—C1—C2—C3 | −175.0 (5) | Cd2—O5—C35—C36 | −175.5 (5) |
C1—C2—C3—C4 | −0.5 (9) | Cd1—O6—C35—O5 | −95.4 (8) |
C2—C3—C4—N5 | 177.0 (6) | Cd1—O6—C35—C36 | 87.1 (7) |
C2—C3—C4—C5 | −0.8 (8) | Cd1—O8—C37—O7 | −5.4 (9) |
N5—C4—C5—C6 | −176.4 (6) | Cd1—O8—C37—C38 | 176.1 (6) |
C3—C4—C5—C6 | 1.3 (8) | Cd2—O7—C37—O8 | 121.7 (8) |
C2—C1—C6—C5 | −0.6 (8) | Cd2—O7—C37—C38 | −59.8 (12) |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
N6—H6B···O1i | 0.86 | 2.30 | 3.101 (6) | 156 |
N6—H6A···O2ii | 0.86 | 2.44 | 3.232 (7) | 154 |
N5—H5B···O4iii | 0.86 | 2.42 | 3.270 (7) | 169 |
N5—H5A···O3iv | 0.86 | 2.29 | 3.093 (7) | 155 |
C18—H18···O5v | 0.93 | 2.38 | 3.298 (7) | 170 |
C21—H21···O5v | 0.93 | 2.52 | 3.441 (7) | 172 |
C28—H28···O8vi | 0.93 | 2.38 | 3.295 (8) | 169 |
C31—H31···O8vi | 0.93 | 2.37 | 3.295 (8) | 171 |
Symmetry codes: (i) −x+1/2, y−1, z+1/2; (ii) −x+1/2, y, z+1/2; (iii) −x+1, −y+1, z−1/2; (iv) −x+1, −y+2, z−1/2; (v) x−1/2, −y+2, z; (vi) x+1/2, −y+1, z. |