metal-organic compounds
The two Cd atoms of the cation of the title compound, [Cd2(NO3)2(C6H12N4)2](NO3)2, are both N,N′,N′′,N′′′-chelated by the tren ligands, and both are also O,O′-chelated by the nitrato groups. Of these two nitro groups, one uses its third O atom to bind to the other Cd atom so that one Cd atom is six-coordinate whereas the other is seven-coordinate.
Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536803016519/bt6317sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536803016519/bt6317Isup2.hkl |
CCDC reference: 221665
Computing details top
Data collection: SMART (Bruker, 1998); cell refinement: SAINT (Bruker, 1998); 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.
µ-Nitrato-nitratobis[tris(2-aminoethyl)amine]dicadmium(II) dinitrate top
Crystal data top
[Cd2(NO3)2(C6H12N4)2](NO3)2 | Dx = 1.859 Mg m−3 |
Mr = 765.33 | Mo Kα radiation, λ = 0.71073 Å |
Orthorhombic, Pna21 | Cell parameters from 954 reflections |
a = 24.172 (3) Å | θ = 2.9–23.0° |
b = 13.365 (1) Å | µ = 1.63 mm−1 |
c = 8.463 (1) Å | T = 298 K |
V = 2733.9 (5) Å3 | Parallelepiped, light yellow |
Z = 4 | 0.25 × 0.13 × 0.11 mm |
F(000) = 1536 |
Data collection top
Bruker SMART area-detector diffractometer | 6164 independent reflections |
Radiation source: fine-focus sealed tube | 4101 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.047 |
φ and ω scans | θmax = 27.4°, θmin = 1.7° |
Absorption correction: multi-scan (SADABS; Sheldrick, 1996) | h = −31→29 |
Tmin = 0.654, Tmax = 0.833 | k = −17→17 |
23153 measured reflections | l = −10→10 |
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)] = 0.036 | H-atom parameters constrained |
wR(F2) = 0.085 | w = 1/[σ2(Fo2) + (0.0369P)2 + 0.7195P] where P = (Fo2 + 2Fc2)/3 |
S = 1.01 | (Δ/σ)max = 0.001 |
6164 reflections | Δρmax = 0.48 e Å−3 |
361 parameters | Δρmin = −0.40 e Å−3 |
182 restraints | Absolute structure: Flack (1983), 2850 Friedel pairs |
Primary atom site location: structure-invariant direct methods | Absolute structure parameter: 0.00 (3) |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Cd1 | 0.68673 (1) | 0.42386 (3) | 0.49993 (7) | 0.0502 (1) | |
Cd2 | 0.47977 (4) | 0.66661 (3) | 0.51563 (6) | 0.0459 (1) | |
O1 | 0.5905 (2) | 0.3825 (3) | 0.5319 (9) | 0.073 (2) | |
O2 | 0.6049 (2) | 0.5405 (3) | 0.5331 (7) | 0.061 (1) | |
O3 | 0.5208 (1) | 0.4834 (3) | 0.5445 (7) | 0.065 (2) | |
O4 | 0.4084 (2) | 0.5485 (4) | 0.6479 (7) | 0.067 (2) | |
O5 | 0.4164 (2) | 0.5472 (4) | 0.3977 (7) | 0.067 (2) | |
O6 | 0.3628 (2) | 0.4400 (3) | 0.5112 (9) | 0.068 (1) | |
O7 | 0.597 (2) | 0.166 (2) | 0.390 (2) | 0.113 (6) | 0.50 |
O8 | 0.614 (2) | 0.133 (2) | 0.629 (4) | 0.123 (3) | 0.50 |
O9 | 0.5310 (5) | 0.141 (2) | 0.549 (6) | 0.096 (5) | 0.50 |
O7' | 0.590 (2) | 0.130 (2) | 0.384 (2) | 0.113 (6) | 0.50 |
O8' | 0.618 (1) | 0.141 (2) | 0.620 (4) | 0.123 (3) | 0.50 |
O9' | 0.5338 (6) | 0.170 (2) | 0.565 (6) | 0.096 (5) | 0.50 |
O10 | 0.7116 (7) | 0.311 (2) | 0.084 (4) | 0.125 (5) | 0.50 |
O11 | 0.7814 (9) | 0.217 (2) | 0.059 (4) | 0.126 (6) | 0.50 |
O12 | 0.724 (1) | 0.232 (2) | −0.129 (1) | 0.168 (9) | 0.50 |
O10' | 0.6980 (6) | 0.293 (2) | 0.059 (3) | 0.125 (5) | 0.50 |
O11' | 0.771 (1) | 0.208 (2) | 0.092 (3) | 0.126 (6) | 0.50 |
O12' | 0.749 (1) | 0.259 (2) | −0.136 (1) | 0.168 (9) | 0.50 |
N1 | 0.7878 (2) | 0.4128 (3) | 0.4930 (6) | 0.043 (1) | |
N2 | 0.7033 (2) | 0.2634 (4) | 0.4288 (7) | 0.067 (2) | |
N3 | 0.7110 (2) | 0.5341 (4) | 0.3102 (6) | 0.059 (1) | |
N4 | 0.7134 (3) | 0.4629 (5) | 0.7493 (6) | 0.073 (2) | |
N5 | 0.5718 (2) | 0.4694 (4) | 0.5371 (7) | 0.054 (2) | |
N6 | 0.5351 (2) | 0.8194 (3) | 0.5264 (7) | 0.048 (1) | |
N7 | 0.5320 (3) | 0.6666 (5) | 0.2913 (7) | 0.070 (2) | |
N8 | 0.4179 (2) | 0.7930 (5) | 0.467 (1) | 0.110 (4) | |
N9 | 0.5109 (3) | 0.6730 (5) | 0.7690 (6) | 0.071 (2) | |
N10 | 0.3952 (2) | 0.5111 (3) | 0.520 (1) | 0.049 (1) | |
N11 | 0.5807 (2) | 0.1465 (2) | 0.5229 (8) | 0.079 (2) | |
N12 | 0.7391 (2) | 0.2537 (3) | 0.0052 (7) | 0.083 (2) | |
C1 | 0.7593 (2) | 0.2359 (4) | 0.4764 (9) | 0.062 (2) | |
C2 | 0.8003 (2) | 0.3136 (4) | 0.4301 (8) | 0.055 (2) | |
C3 | 0.7662 (3) | 0.5107 (7) | 0.2532 (8) | 0.061 (2) | |
C4 | 0.8055 (2) | 0.4934 (5) | 0.3869 (7) | 0.055 (2) | |
C5 | 0.7709 (3) | 0.4949 (6) | 0.7493 (8) | 0.066 (3) | |
C6 | 0.8068 (3) | 0.4250 (5) | 0.6574 (7) | 0.059 (2) | |
C7 | 0.5702 (3) | 0.7479 (6) | 0.2752 (8) | 0.066 (2) | |
C8 | 0.5815 (3) | 0.8025 (7) | 0.4209 (9) | 0.097 (3) | |
C9 | 0.4415 (2) | 0.8896 (4) | 0.502 (1) | 0.083 (2) | |
C10 | 0.5001 (3) | 0.8979 (5) | 0.463 (2) | 0.136 (6) | |
C11 | 0.5569 (3) | 0.7411 (6) | 0.7859 (9) | 0.066 (2) | |
C12 | 0.5528 (4) | 0.8321 (6) | 0.6873 (8) | 0.089 (3) | |
H2n1 | 0.6787 | 0.2226 | 0.4757 | 0.081* | |
H2n2 | 0.6997 | 0.2568 | 0.3234 | 0.081* | |
H3n1 | 0.6867 | 0.5309 | 0.2297 | 0.071* | |
H3n2 | 0.7104 | 0.5966 | 0.3495 | 0.071* | |
H4n1 | 0.6919 | 0.5123 | 0.7873 | 0.087* | |
H4n2 | 0.7094 | 0.4091 | 0.8124 | 0.087* | |
H7n1 | 0.5511 | 0.6089 | 0.2875 | 0.084* | |
H7n2 | 0.5090 | 0.6674 | 0.2076 | 0.084* | |
H8n1 | 0.4075 | 0.7911 | 0.3648 | 0.132* | |
H8n2 | 0.3875 | 0.7838 | 0.5267 | 0.132* | |
H9n1 | 0.4832 | 0.6926 | 0.8328 | 0.086* | |
H9n2 | 0.5215 | 0.6113 | 0.7994 | 0.086* | |
H1a | 0.7692 | 0.1727 | 0.4274 | 0.075* | |
H1b | 0.7604 | 0.2268 | 0.5901 | 0.075* | |
H2a | 0.8366 | 0.2934 | 0.4669 | 0.066* | |
H2b | 0.8017 | 0.3175 | 0.3157 | 0.066* | |
H3a | 0.7796 | 0.5656 | 0.1887 | 0.074* | |
H3b | 0.7647 | 0.4513 | 0.1875 | 0.074* | |
H4a | 0.8416 | 0.4770 | 0.3443 | 0.066* | |
H4b | 0.8092 | 0.5547 | 0.4472 | 0.066* | |
H5a | 0.7842 | 0.4984 | 0.8573 | 0.080* | |
H5b | 0.7735 | 0.5613 | 0.7038 | 0.080* | |
H6a | 0.8444 | 0.4502 | 0.6571 | 0.071* | |
H6b | 0.8070 | 0.3601 | 0.7090 | 0.071* | |
H7a | 0.5557 | 0.7945 | 0.1976 | 0.080* | |
H7b | 0.6048 | 0.7219 | 0.2344 | 0.080* | |
H8a | 0.6097 | 0.7662 | 0.4789 | 0.116* | |
H8b | 0.5970 | 0.8671 | 0.3928 | 0.116* | |
H9a | 0.4367 | 0.9034 | 0.6134 | 0.099* | |
H9b | 0.4213 | 0.9403 | 0.4434 | 0.099* | |
H10a | 0.5039 | 0.8982 | 0.3488 | 0.163* | |
H10b | 0.5136 | 0.9617 | 0.5016 | 0.163* | |
H11a | 0.5907 | 0.7060 | 0.7587 | 0.079* | |
H11b | 0.5597 | 0.7610 | 0.8958 | 0.079* | |
H12a | 0.5273 | 0.8778 | 0.7385 | 0.107* | |
H12b | 0.5888 | 0.8641 | 0.6860 | 0.107* |
Atomic displacement parameters (Å2) top
U11 | U22 | U33 | U12 | U13 | U23 | |
Cd1 | 0.0321 (2) | 0.0566 (2) | 0.0617 (2) | 0.0034 (2) | 0.0059 (3) | 0.0010 (4) |
Cd2 | 0.0360 (2) | 0.0551 (2) | 0.0465 (2) | −0.0107 (2) | 0.0002 (3) | −0.0003 (3) |
O1 | 0.047 (2) | 0.051 (2) | 0.121 (4) | 0.008 (2) | 0.003 (4) | −0.014 (3) |
O2 | 0.040 (1) | 0.064 (2) | 0.079 (4) | −0.008 (2) | −0.005 (3) | 0.011 (3) |
O3 | 0.030 (2) | 0.064 (2) | 0.100 (5) | 0.006 (2) | 0.001 (2) | 0.002 (3) |
O4 | 0.056 (3) | 0.090 (5) | 0.055 (3) | −0.014 (3) | −0.005 (2) | −0.005 (3) |
O5 | 0.060 (3) | 0.082 (4) | 0.060 (3) | −0.025 (3) | 0.002 (2) | 0.016 (3) |
O6 | 0.059 (2) | 0.070 (2) | 0.075 (3) | −0.026 (2) | 0.002 (4) | 0.000 (4) |
O7 | 0.11 (1) | 0.15 (2) | 0.083 (5) | −0.06 (1) | 0.021 (5) | −0.039 (6) |
O8 | 0.086 (6) | 0.168 (8) | 0.115 (6) | 0.009 (5) | −0.015 (5) | 0.046 (5) |
O9 | 0.074 (4) | 0.07 (2) | 0.14 (1) | −0.026 (4) | 0.010 (5) | −0.01 (1) |
O7' | 0.11 (1) | 0.15 (2) | 0.083 (5) | −0.06 (1) | 0.021 (5) | −0.039 (6) |
O8' | 0.086 (6) | 0.168 (8) | 0.115 (6) | 0.009 (5) | −0.015 (5) | 0.046 (5) |
O9' | 0.074 (4) | 0.07 (2) | 0.14 (1) | −0.026 (4) | 0.010 (5) | −0.01 (1) |
O10 | 0.084 (8) | 0.18 (1) | 0.12 (1) | −0.003 (9) | −0.034 (8) | −0.080 (6) |
O11 | 0.114 (8) | 0.149 (8) | 0.12 (1) | 0.013 (7) | −0.008 (9) | −0.008 (6) |
O12 | 0.34 (3) | 0.09 (2) | 0.081 (6) | 0.01 (2) | 0.028 (8) | 0.013 (6) |
O10' | 0.084 (8) | 0.18 (1) | 0.12 (1) | −0.003 (9) | −0.034 (8) | −0.080 (6) |
O11' | 0.114 (8) | 0.149 (8) | 0.12 (1) | 0.013 (7) | −0.008 (9) | −0.008 (6) |
O12' | 0.34 (3) | 0.09 (2) | 0.081 (6) | 0.01 (2) | 0.028 (8) | 0.013 (6) |
N1 | 0.034 (2) | 0.047 (2) | 0.046 (3) | 0.006 (2) | 0.002 (3) | 0.001 (3) |
N2 | 0.053 (3) | 0.059 (3) | 0.090 (4) | −0.013 (3) | 0.016 (3) | −0.014 (3) |
N3 | 0.051 (3) | 0.064 (4) | 0.062 (3) | 0.001 (3) | −0.015 (3) | 0.007 (3) |
N4 | 0.081 (4) | 0.093 (5) | 0.045 (3) | 0.040 (4) | 0.012 (3) | −0.004 (3) |
N5 | 0.040 (3) | 0.063 (3) | 0.058 (4) | 0.005 (2) | 0.002 (3) | −0.001 (3) |
N6 | 0.038 (2) | 0.045 (2) | 0.061 (3) | −0.005 (2) | −0.004 (4) | 0.003 (3) |
N7 | 0.081 (5) | 0.081 (5) | 0.049 (3) | −0.021 (4) | 0.014 (3) | −0.015 (3) |
N8 | 0.046 (3) | 0.109 (5) | 0.18 (1) | 0.012 (3) | 0.001 (5) | 0.044 (6) |
N9 | 0.089 (5) | 0.088 (5) | 0.037 (3) | −0.037 (4) | 0.000 (3) | −0.004 (3) |
N10 | 0.028 (2) | 0.060 (3) | 0.059 (3) | −0.006 (2) | −0.006 (4) | 0.004 (5) |
N11 | 0.066 (4) | 0.083 (4) | 0.086 (5) | −0.024 (3) | 0.010 (6) | 0.014 (5) |
N12 | 0.128 (6) | 0.069 (4) | 0.052 (4) | −0.003 (4) | −0.007 (6) | −0.014 (5) |
C1 | 0.065 (4) | 0.049 (3) | 0.072 (6) | 0.008 (3) | 0.012 (4) | −0.008 (4) |
C2 | 0.044 (3) | 0.060 (4) | 0.061 (4) | 0.010 (3) | 0.007 (3) | −0.004 (3) |
C3 | 0.057 (5) | 0.075 (6) | 0.052 (4) | −0.013 (4) | 0.003 (4) | 0.022 (4) |
C4 | 0.034 (3) | 0.059 (4) | 0.071 (4) | −0.007 (3) | 0.006 (3) | 0.009 (3) |
C5 | 0.085 (7) | 0.067 (6) | 0.047 (4) | 0.013 (5) | −0.014 (4) | −0.007 (4) |
C6 | 0.056 (4) | 0.059 (4) | 0.063 (4) | 0.005 (4) | −0.009 (3) | −0.004 (4) |
C7 | 0.052 (4) | 0.070 (5) | 0.077 (5) | −0.004 (4) | 0.029 (4) | −0.002 (5) |
C8 | 0.084 (6) | 0.113 (7) | 0.094 (6) | −0.054 (5) | 0.034 (5) | −0.017 (6) |
C9 | 0.081 (5) | 0.082 (5) | 0.085 (5) | 0.036 (4) | −0.011 (7) | 0.007 (7) |
C10 | 0.088 (6) | 0.049 (4) | 0.272 (19) | 0.002 (4) | 0.001 (9) | 0.023 (8) |
C11 | 0.058 (5) | 0.076 (6) | 0.064 (5) | −0.012 (4) | −0.005 (4) | −0.004 (4) |
C12 | 0.104 (7) | 0.100 (7) | 0.065 (5) | −0.069 (5) | −0.023 (5) | 0.000 (5) |
Geometric parameters (Å, º) top
Cd1—N1 | 2.447 (4) | C1—C2 | 1.488 (6) |
Cd1—N2 | 2.263 (5) | C3—C4 | 1.495 (6) |
Cd1—N3 | 2.257 (5) | C5—C6 | 1.492 (6) |
Cd1—N4 | 2.268 (6) | C7—C8 | 1.459 (7) |
Cd1—O1 | 2.407 (4) | C9—C10 | 1.457 (7) |
Cd1—O2 | 2.534 (4) | C11—C12 | 1.478 (7) |
Cd2—N6 | 2.442 (4) | N2—H2n1 | 0.90 |
Cd2—N7 | 2.280 (6) | N2—H2n2 | 0.90 |
Cd2—N8 | 2.294 (6) | N3—H3n1 | 0.90 |
Cd2—N9 | 2.274 (6) | N3—H3n2 | 0.90 |
Cd2—O3 | 2.654 (4) | N4—H4n1 | 0.90 |
Cd2—O4 | 2.593 (5) | N4—H4n2 | 0.90 |
Cd2—O5 | 2.426 (5) | N7—H7n1 | 0.90 |
O1—N5 | 1.246 (6) | N7—H7n2 | 0.90 |
O2—N5 | 1.244 (5) | N8—H8n1 | 0.90 |
O3—N5 | 1.247 (5) | N8—H8n2 | 0.90 |
O4—N10 | 1.238 (8) | N9—H9n1 | 0.90 |
O5—N10 | 1.248 (8) | N9—H9n2 | 0.90 |
O6—N10 | 1.234 (5) | C1—H1a | 0.97 |
O7—N11 | 1.221 (7) | C1—H1b | 0.97 |
O8—N11 | 1.217 (7) | C2—H2a | 0.97 |
O9—N11 | 1.224 (7) | C2—H2b | 0.97 |
O7'—N11 | 1.218 (7) | C3—H3a | 0.97 |
O8'—N11 | 1.218 (7) | C3—H3b | 0.97 |
O9'—N11 | 1.226 (7) | C4—H4a | 0.97 |
O10—N12 | 1.215 (7) | C4—H4b | 0.97 |
O11—N12 | 1.221 (7) | C5—H5a | 0.97 |
O12—N12 | 1.225 (7) | C5—H5b | 0.97 |
O10'—N12 | 1.213 (7) | C6—H6a | 0.97 |
O11'—N12 | 1.223 (7) | C6—H6b | 0.97 |
O12'—N12 | 1.223 (7) | C7—H7a | 0.97 |
N1—C2 | 1.460 (5) | C7—H7b | 0.97 |
N1—C4 | 1.467 (6) | C8—H8a | 0.97 |
N1—C6 | 1.474 (6) | C8—H8b | 0.97 |
N2—C1 | 1.459 (6) | C9—H9a | 0.97 |
N3—C3 | 1.453 (6) | C9—H9b | 0.97 |
N4—C5 | 1.455 (6) | C10—H10a | 0.97 |
N6—C12 | 1.438 (6) | C10—H10b | 0.97 |
N6—C10 | 1.450 (6) | C11—H11a | 0.97 |
N6—C8 | 1.452 (6) | C11—H11b | 0.97 |
N7—C7 | 1.433 (6) | C12—H12a | 0.97 |
N8—C9 | 1.443 (6) | C12—H12b | 0.97 |
N9—C11 | 1.444 (6) | ||
N1—Cd1—N2 | 76.1 (2) | Cd1—N2—H2n1 | 109.8 |
N1—Cd1—N3 | 76.3 (2) | C1—N2—H2n2 | 109.8 |
N1—Cd1—N4 | 75.7 (2) | Cd1—N2—H2n2 | 109.8 |
N1—Cd1—O1 | 162.5 (1) | H2n1—N2—H2n2 | 108.3 |
N1—Cd1—O2 | 145.0 (1) | C3—N3—H3n1 | 109.8 |
N2—Cd1—N3 | 112.5 (2) | Cd1—N3—H3n1 | 109.8 |
N2—Cd1—N4 | 114.5 (2) | C3—N3—H3n2 | 109.8 |
N2—Cd1—O1 | 89.1 (2) | Cd1—N3—H3n2 | 109.8 |
N2—Cd1—O2 | 138.7 (2) | H3n1—N3—H3n2 | 108.2 |
N3—Cd1—N4 | 116.0 (3) | C5—N4—H4n1 | 109.7 |
N3—Cd1—O1 | 118.8 (2) | Cd1—N4—H4n1 | 109.7 |
N3—Cd1—O2 | 83.1 (2) | C5—N4—H4n2 | 109.7 |
N4—Cd1—O1 | 102.9 (3) | Cd1—N4—H4n2 | 109.7 |
N4—Cd1—O2 | 88.7 (2) | H4n1—N4—H4n2 | 108.2 |
O1—Cd1—O2 | 51.3 (1) | C7—N7—H7n1 | 108.3 |
N6—Cd2—N7 | 74.2 (2) | Cd2—N7—H7n1 | 108.3 |
N6—Cd2—N8 | 75.4 (2) | C7—N7—H7n2 | 108.3 |
N6—Cd2—N9 | 75.7 (2) | Cd2—N7—H7n2 | 108.3 |
N6—Cd2—O3 | 124.3 (1) | H7n1—N7—H7n2 | 107.4 |
N6—Cd2—O4 | 149.0 (2) | C9—N8—H8n1 | 109.4 |
N6—Cd2—O5 | 155.6 (2) | Cd2—N8—H8n1 | 109.4 |
N7—Cd2—N8 | 102.2 (3) | C9—N8—H8n2 | 109.4 |
N7—Cd2—N9 | 127.0 (2) | Cd2—N8—H8n2 | 109.4 |
N7—Cd2—O3 | 82.5 (2) | H8n1—N8—H8n2 | 108.0 |
N7—Cd2—O4 | 136.7 (2) | C11—N9—H9n1 | 109.2 |
N7—Cd2—O5 | 90.4 (2) | Cd2—N9—H9n1 | 109.2 |
N8—Cd2—N9 | 111.0 (3) | C11—N9—H9n2 | 109.2 |
N8—Cd2—O3 | 160.1 (2) | Cd2—N9—H9n2 | 109.2 |
N8—Cd2—O4 | 95.3 (2) | H9n1—N9—H9n2 | 107.9 |
N8—Cd2—O5 | 89.9 (2) | N2—C1—H1a | 109.3 |
N9—Cd2—O3 | 79.8 (2) | C2—C1—H1a | 109.3 |
N9—Cd2—O4 | 80.6 (2) | N2—C1—H1b | 109.3 |
N9—Cd2—O5 | 128.4 (2) | C2—C1—H1b | 109.3 |
O3—Cd2—O4 | 69.3 (2) | H1a—C1—H1b | 108.0 |
O3—Cd2—O5 | 70.6 (2) | N1—C2—H2a | 108.9 |
O4—Cd2—O5 | 50.0 (1) | C1—C2—H2a | 108.9 |
N5—O1—Cd1 | 98.1 (3) | N1—C2—H2b | 108.9 |
N5—O2—Cd1 | 92.0 (3) | C1—C2—H2b | 108.9 |
N5—O3—Cd2 | 120.2 (3) | H2a—C2—H2b | 107.7 |
N10—O4—Cd2 | 92.1 (4) | N3—C3—H3a | 109.3 |
N10—O5—Cd2 | 100.0 (4) | C4—C3—H3a | 109.3 |
C2—N1—C4 | 112.5 (5) | N3—C3—H3b | 109.3 |
C2—N1—C6 | 112.3 (4) | C4—C3—H3b | 109.3 |
C4—N1—C6 | 113.9 (5) | H3a—C3—H3b | 108.0 |
C2—N1—Cd1 | 105.7 (3) | N1—C4—H4a | 109.0 |
C4—N1—Cd1 | 105.2 (3) | C3—C4—H4a | 109.0 |
C6—N1—Cd1 | 106.4 (3) | N1—C4—H4b | 109.0 |
C1—N2—Cd1 | 109.3 (4) | C3—C4—H4b | 109.0 |
C3—N3—Cd1 | 109.6 (4) | H4a—C4—H4b | 107.8 |
C5—N4—Cd1 | 109.8 (4) | N4—C5—H5a | 109.3 |
O2—N5—O1 | 118.5 (4) | C6—C5—H5a | 109.3 |
O2—N5—O3 | 121.5 (5) | N4—C5—H5b | 109.3 |
O1—N5—O3 | 120.0 (5) | C6—C5—H5b | 109.3 |
C12—N6—C10 | 116.0 (8) | H5a—C5—H5b | 107.9 |
C12—N6—C8 | 111.7 (6) | N1—C6—H6a | 109.1 |
C10—N6—C8 | 109.6 (7) | C5—C6—H6a | 109.1 |
C12—N6—Cd2 | 107.3 (4) | N1—C6—H6b | 109.1 |
C10—N6—Cd2 | 105.8 (4) | C5—C6—H6b | 109.1 |
C8—N6—Cd2 | 105.7 (4) | H6a—C6—H6b | 107.9 |
C7—N7—Cd2 | 115.9 (4) | N7—C7—H7a | 108.6 |
C9—N8—Cd2 | 111.3 (4) | C8—C7—H7a | 108.6 |
C11—N9—Cd2 | 111.8 (4) | N7—C7—H7b | 108.6 |
O6—N10—O4 | 121.5 (8) | C8—C7—H7b | 108.6 |
O6—N10—O5 | 120.8 (8) | H7a—C7—H7b | 107.5 |
O4—N10—O5 | 117.6 (4) | N6—C8—H8a | 108.1 |
O8—N11—O7 | 120.4 (7) | C7—C8—H8a | 108.1 |
O8—N11—O9 | 120.3 (7) | N6—C8—H8b | 108.1 |
O7—N11—O9 | 119.3 (7) | C7—C8—H8b | 108.1 |
O8'—N11—O7' | 120.8 (7) | H8a—C8—H8b | 107.3 |
O8'—N11—O9' | 119.8 (7) | N8—C9—H9a | 108.7 |
O7'—N11—O9' | 119.4 (7) | C10—C9—H9a | 108.7 |
O10—N12—O11 | 120.6 (7) | N8—C9—H9b | 108.7 |
O10—N12—O12 | 119.8 (7) | C10—C9—H9b | 108.7 |
O11—N12—O12 | 119.6 (7) | H9a—C9—H9b | 107.6 |
O10'—N12—O11' | 120.4 (7) | N6—C10—H10a | 108.4 |
O10'—N12—O12' | 120.2 (7) | C9—C10—H10a | 108.4 |
O11'—N12—O12' | 119.4 (7) | N6—C10—H10b | 108.4 |
N2—C1—C2 | 111.6 (5) | C9—C10—H10b | 108.4 |
N1—C2—C1 | 113.6 (4) | H10a—C10—H10b | 107.5 |
N3—C3—C4 | 111.4 (5) | N9—C11—H11a | 108.7 |
N1—C4—C3 | 113.0 (5) | C12—C11—H11a | 108.7 |
N4—C5—C6 | 111.8 (6) | N9—C11—H11b | 108.7 |
N1—C6—C5 | 112.3 (5) | C12—C11—H11b | 108.7 |
N7—C7—C8 | 114.8 (6) | H11a—C11—H11b | 107.6 |
N6—C8—C7 | 116.9 (6) | N6—C12—H12a | 108.0 |
N8—C9—C10 | 114.1 (6) | C11—C12—H12a | 108.0 |
N6—C10—C9 | 115.3 (6) | N6—C12—H12b | 108.0 |
N9—C11—C12 | 114.2 (6) | C11—C12—H12b | 108.0 |
N6—C12—C11 | 117.2 (6) | H12a—C12—H12b | 107.2 |
C1—N2—H2n1 | 109.8 | ||
N3—Cd1—O1—N5 | −50.2 (6) | O5—Cd2—N6—C12 | 167.2 (6) |
N2—Cd1—O1—N5 | −165.5 (6) | O4—Cd2—N6—C12 | 36.8 (6) |
N4—Cd1—O1—N5 | 79.5 (6) | O3—Cd2—N6—C12 | −71.0 (5) |
N1—Cd1—O1—N5 | 162.7 (5) | N9—Cd2—N6—C10 | −128.7 (7) |
O2—Cd1—O1—N5 | 1.9 (5) | N7—Cd2—N6—C10 | 95.5 (7) |
N3—Cd1—O2—N5 | 134.1 (5) | N8—Cd2—N6—C10 | −12.0 (7) |
N2—Cd1—O2—N5 | 17.5 (6) | O5—Cd2—N6—C10 | 42.8 (8) |
N4—Cd1—O2—N5 | −109.6 (5) | O4—Cd2—N6—C10 | −87.6 (7) |
O1—Cd1—O2—N5 | −1.8 (4) | O3—Cd2—N6—C10 | 164.6 (6) |
N1—Cd1—O2—N5 | −171.9 (4) | N9—Cd2—N6—C8 | 115.1 (5) |
N9—Cd2—O3—N5 | −77.4 (5) | N7—Cd2—N6—C8 | −20.7 (5) |
N7—Cd2—O3—N5 | 52.4 (5) | N8—Cd2—N6—C8 | −128.2 (6) |
N8—Cd2—O3—N5 | 157.7 (8) | O5—Cd2—N6—C8 | −73.4 (6) |
O5—Cd2—O3—N5 | 145.4 (6) | O4—Cd2—N6—C8 | 156.2 (5) |
N6—Cd2—O3—N5 | −12.7 (6) | O3—Cd2—N6—C8 | 48.4 (6) |
O4—Cd2—O3—N5 | −161.1 (6) | N9—Cd2—N7—C7 | −54.7 (6) |
N9—Cd2—O4—N10 | −161.4 (4) | N8—Cd2—N7—C7 | 73.7 (6) |
N7—Cd2—O4—N10 | −25.9 (5) | O5—Cd2—N7—C7 | 163.7 (6) |
N8—Cd2—O4—N10 | 88.2 (4) | N6—Cd2—N7—C7 | 2.9 (5) |
O5—Cd2—O4—N10 | 2.7 (3) | O4—Cd2—N7—C7 | −174.8 (5) |
N6—Cd2—O4—N10 | 158.4 (3) | O3—Cd2—N7—C7 | −126.0 (6) |
O3—Cd2—O4—N10 | −78.8 (4) | N9—Cd2—N8—C9 | 55.9 (8) |
N9—Cd2—O5—N10 | 17.5 (5) | N7—Cd2—N8—C9 | −82.0 (8) |
N7—Cd2—O5—N10 | 158.1 (4) | O5—Cd2—N8—C9 | −172.4 (8) |
N8—Cd2—O5—N10 | −99.7 (4) | N6—Cd2—N8—C9 | −12.1 (7) |
N6—Cd2—O5—N10 | −151.9 (3) | O4—Cd2—N8—C9 | 137.9 (7) |
O4—Cd2—O5—N10 | −2.7 (3) | O3—Cd2—N8—C9 | 176.1 (6) |
O3—Cd2—O5—N10 | 76.2 (4) | N7—Cd2—N9—C11 | 40.0 (6) |
N3—Cd1—N1—C2 | −111.5 (4) | N8—Cd2—N9—C11 | −84.9 (6) |
N2—Cd1—N1—C2 | 6.3 (4) | O5—Cd2—N9—C11 | 167.5 (5) |
N4—Cd1—N1—C2 | 126.6 (4) | N6—Cd2—N9—C11 | −17.0 (5) |
O1—Cd1—N1—C2 | 39.1 (9) | O4—Cd2—N9—C11 | −176.9 (6) |
O2—Cd1—N1—C2 | −167.3 (4) | O3—Cd2—N9—C11 | 112.6 (6) |
N3—Cd1—N1—C4 | 7.7 (4) | Cd2—O4—N10—O6 | 174.8 (4) |
N2—Cd1—N1—C4 | 125.5 (4) | Cd2—O4—N10—O5 | −4.6 (4) |
N4—Cd1—N1—C4 | −114.2 (4) | Cd2—O5—N10—O6 | −174.4 (4) |
O1—Cd1—N1—C4 | 158.4 (7) | Cd2—O5—N10—O4 | 5.0 (5) |
O2—Cd1—N1—C4 | −48.0 (6) | Cd1—N2—C1—C2 | −47.3 (6) |
N3—Cd1—N1—C6 | 128.9 (4) | C4—N1—C2—C1 | −147.7 (5) |
N2—Cd1—N1—C6 | −113.3 (4) | C6—N1—C2—C1 | 82.1 (6) |
N4—Cd1—N1—C6 | 7.0 (4) | Cd1—N1—C2—C1 | −33.5 (6) |
O1—Cd1—N1—C6 | −80.4 (8) | N2—C1—C2—N1 | 56.7 (7) |
O2—Cd1—N1—C6 | 73.1 (5) | Cd1—N3—C3—C4 | −47.1 (7) |
N3—Cd1—N2—C1 | 89.6 (4) | C2—N1—C4—C3 | 79.6 (7) |
N4—Cd1—N2—C1 | −45.7 (5) | C6—N1—C4—C3 | −151.1 (5) |
O1—Cd1—N2—C1 | −149.5 (4) | Cd1—N1—C4—C3 | −35.0 (6) |
N1—Cd1—N2—C1 | 21.1 (4) | N3—C3—C4—N1 | 57.7 (9) |
O2—Cd1—N2—C1 | −164.5 (4) | Cd1—N4—C5—C6 | −47.6 (7) |
N2—Cd1—N3—C3 | −48.0 (5) | C2—N1—C6—C5 | −149.1 (6) |
N4—Cd1—N3—C3 | 86.6 (5) | C4—N1—C6—C5 | 81.5 (6) |
O1—Cd1—N3—C3 | −149.9 (4) | Cd1—N1—C6—C5 | −33.9 (6) |
N1—Cd1—N3—C3 | 20.4 (5) | N4—C5—C6—N1 | 56.8 (8) |
O2—Cd1—N3—C3 | 171.8 (5) | Cd2—N7—C7—C8 | 16.4 (9) |
N3—Cd1—N4—C5 | −45.8 (6) | C12—N6—C8—C7 | 154.6 (7) |
N2—Cd1—N4—C5 | 87.8 (5) | C10—N6—C8—C7 | −75.4 (9) |
O1—Cd1—N4—C5 | −177.2 (5) | Cd2—N6—C8—C7 | 38.2 (9) |
N1—Cd1—N4—C5 | 20.8 (4) | N7—C7—C8—N6 | −39 (1) |
O2—Cd1—N4—C5 | −127.6 (5) | Cd2—N8—C9—C10 | 36 (1) |
Cd1—O2—N5—O1 | 3.2 (8) | C12—N6—C10—C9 | −83 (1) |
Cd1—O2—N5—O3 | −176.2 (6) | C8—N6—C10—C9 | 149.6 (9) |
Cd1—O1—N5—O2 | −3.4 (8) | Cd2—N6—C10—C9 | 36 (1) |
Cd1—O1—N5—O3 | 176.0 (6) | N8—C9—C10—N6 | −51 (1) |
Cd2—O3—N5—O2 | 7.8 (9) | Cd2—N9—C11—C12 | 36.9 (9) |
Cd2—O3—N5—O1 | −171.5 (6) | C10—N6—C12—C11 | 143.6 (7) |
N9—Cd2—N6—C12 | −4.2 (5) | C8—N6—C12—C11 | −89.8 (8) |
N7—Cd2—N6—C12 | −140.1 (5) | Cd2—N6—C12—C11 | 25.6 (8) |
N8—Cd2—N6—C12 | 112.4 (6) | N9—C11—C12—N6 | −44 (1) |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
N2—H2n1···O7 | 0.90 | 2.25 | 2.91 (3) | 130 |
N2—H2n1···O8 | 0.90 | 2.36 | 3.25 (4) | 172 |
N2—H2n1···O7′ | 0.90 | 2.60 | 3.30 (3) | 135 |
N2—H2n1···O8′ | 0.90 | 2.21 | 3.10 (4) | 171 |
N2—H2n2···O10 | 0.90 | 2.18 | 3.00 (3) | 151 |
N2—H2n2···O10′ | 0.90 | 2.29 | 3.16 (3) | 162 |
N3—H3n1···O6i | 0.90 | 2.24 | 3.11 (1) | 165 |
N3—H3n2···O11ii | 0.90 | 2.40 | 3.23 (3) | 153 |
N3—H3n2···O11′ii | 0.90 | 2.57 | 3.36 (3) | 146 |
N3—H3n2···O12ii | 0.90 | 2.41 | 3.11 (3) | 136 |
N3—H3n2···O12′ii | 0.90 | 2.39 | 3.19 (3) | 149 |
N4—H4n1···O6iii | 0.90 | 2.40 | 3.16 (1) | 143 |
N4—H4n2···O10iv | 0.90 | 2.64 | 3.48 (4) | 155 |
N4—H4n2···O10′iv | 0.90 | 2.61 | 3.49 (4) | 163 |
N4—H4n2···O12iv | 0.90 | 2.45 | 3.27 (3) | 151 |
N4—H4n2···O12′iv | 0.90 | 2.26 | 3.02 (3) | 141 |
N7—H7n1···O2 | 0.90 | 2.62 | 3.18 (1) | 122 |
N7—H7n2···O3i | 0.90 | 2.55 | 3.16 (1) | 126 |
N7—H7n1···O4i | 0.90 | 2.60 | 3.44 (1) | 154 |
N8—H8n1···O8′i | 0.90 | 2.34 | 3.18 (5) | 155 |
N8—H8n2···O10′iii | 0.90 | 2.33 | 3.13 (2) | 148 |
N9—H9n1···O7iii | 0.90 | 2.74 | 3.52 (5) | 146 |
N9—H9n2···O3iii | 0.90 | 2.64 | 3.22 (1) | 124 |
N9—H9n1···O9′iii | 0.90 | 2.72 | 3.44 (5) | 138 |
Symmetry codes: (i) −x+1, −y+1, z−1/2; (ii) −x+3/2, y+1/2, z+1/2; (iii) −x+1, −y+1, z+1/2; (iv) x, y, z+1. |