| Literature DB >> 22199604 |
Abstract
The asymmetric unit of the title compound, (C(7)H(10)N)(8)[CdCl(6)]Cl(4), contains four 3-methyl-anilinium cations, two chloride anions and half an octa-hedral hexa-chloridocadmate(II) anion, which lies on an inversion centre. In the crystal, numerous N-H⋯Cl and bifurcated N-H⋯(Cl,Cl) hydrogen bonds link the components.Entities:
Year: 2011 PMID: 22199604 PMCID: PMC3238727 DOI: 10.1107/S1600536811049464
Source DB: PubMed Journal: Acta Crystallogr Sect E Struct Rep Online ISSN: 1600-5368
| (C7H10N)8[CdCl6]Cl4 | |
| Triclinic, | |
| Hall symbol: -P 1 | |
| Mo | |
| θ = 3.4–25° | |
| µ = 0.78 mm−1 | |
| α = 87.92 (3)° | |
| β = 71.88 (3)° | Block, colourless |
| γ = 75.20 (3)° | 0.20 × 0.20 × 0.20 mm |
| Rigaku SCXmini CCD diffractometer | 5776 independent reflections |
| Radiation source: fine-focus sealed tube | 4134 reflections with |
| graphite | |
| CCD_Profile_fitting scans | θmax = 25.0°, θmin = 3.0° |
| Absorption correction: multi-scan ( | |
| 14045 measured reflections |
| Refinement on | Primary atom site location: structure-invariant direct methods |
| Least-squares matrix: full | Secondary atom site location: difference Fourier map |
| Hydrogen site location: inferred from neighbouring sites | |
| H-atom parameters constrained | |
| 5776 reflections | (Δ/σ)max = 0.074 |
| 348 parameters | Δρmax = 0.54 e Å−3 |
| 18 restraints | Δρmin = −0.39 e Å−3 |
| Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds 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 > 2sigma(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. |
| N1 | 0.8397 (6) | 0.1086 (3) | 0.7966 (3) | 0.0507 (11) | |
| H1A | 0.8672 | 0.1473 | 0.8329 | 0.076* | |
| H1B | 0.9020 | 0.0477 | 0.7935 | 0.076* | |
| H1C | 0.7349 | 0.1089 | 0.8241 | 0.076* | |
| C1 | 0.8646 (6) | 0.1450 (4) | 0.6958 (4) | 0.0443 (13) | |
| C2 | 0.9124 (6) | 0.2302 (4) | 0.6733 (4) | 0.0483 (13) | |
| H2 | 0.9252 | 0.2660 | 0.7225 | 0.058* | |
| C3 | 0.9416 (7) | 0.2637 (4) | 0.5790 (4) | 0.0578 (16) | |
| C4 | 0.8444 (7) | 0.0901 (4) | 0.6257 (4) | 0.0592 (15) | |
| H4 | 0.8137 | 0.0318 | 0.6416 | 0.071* | |
| C5 | 0.8702 (8) | 0.1226 (5) | 0.5312 (5) | 0.0686 (18) | |
| H5 | 0.8537 | 0.0874 | 0.4830 | 0.082* | |
| C6 | 0.9207 (8) | 0.2074 (5) | 0.5084 (4) | 0.0665 (18) | |
| H6 | 0.9414 | 0.2276 | 0.4439 | 0.080* | |
| C7 | 0.9997 (10) | 0.3560 (5) | 0.5545 (5) | 0.087 (2) | |
| H7A | 1.0879 | 0.3451 | 0.4933 | 0.130* | |
| H7B | 1.0374 | 0.3729 | 0.6063 | 0.130* | |
| H7C | 0.9109 | 0.4086 | 0.5483 | 0.130* | |
| C8 | 0.6267 (8) | 0.8805 (5) | 0.5669 (4) | 0.0725 (19) | |
| H8A | 0.5254 | 0.8858 | 0.6189 | 0.109* | |
| H8B | 0.6492 | 0.9438 | 0.5575 | 0.109* | |
| H8C | 0.7139 | 0.8355 | 0.5842 | 0.109* | |
| N2 | 0.7149 (5) | 0.9027 (3) | 0.2064 (3) | 0.0496 (11) | |
| H2A | 0.7556 | 0.9510 | 0.2179 | 0.074* | |
| H2B | 0.6314 | 0.9273 | 0.1834 | 0.074* | |
| H2C | 0.7925 | 0.8593 | 0.1620 | 0.074* | |
| C9 | 0.6575 (6) | 0.8539 (4) | 0.2994 (4) | 0.0389 (12) | |
| C10 | 0.6136 (7) | 0.8436 (4) | 0.4724 (4) | 0.0495 (14) | |
| C11 | 0.6709 (6) | 0.8869 (4) | 0.3835 (4) | 0.0421 (12) | |
| H11 | 0.7186 | 0.9387 | 0.3820 | 0.050* | |
| C12 | 0.5901 (7) | 0.7776 (4) | 0.2968 (4) | 0.0546 (15) | |
| H12 | 0.5832 | 0.7556 | 0.2380 | 0.065* | |
| C13 | 0.5448 (7) | 0.7675 (5) | 0.4711 (4) | 0.0608 (16) | |
| H13 | 0.5058 | 0.7375 | 0.5297 | 0.073* | |
| C14 | 0.5323 (8) | 0.7343 (5) | 0.3850 (5) | 0.0681 (18) | |
| H14 | 0.4848 | 0.6826 | 0.3859 | 0.082* | |
| C16 | 0.7077 (9) | 0.4512 (5) | 0.3820 (5) | 0.094 (2) | |
| H16A | 0.7335 | 0.4948 | 0.4213 | 0.140* | |
| H16B | 0.6992 | 0.3919 | 0.4159 | 0.140* | |
| H16C | 0.6054 | 0.4822 | 0.3711 | 0.140* | |
| C15 | 1.0231 (6) | 0.3114 (4) | 0.1562 (4) | 0.0459 (13) | |
| N3 | 1.0857 (5) | 0.2101 (3) | 0.1154 (3) | 0.0500 (11) | |
| H3A | 1.0286 | 0.1724 | 0.1545 | 0.075* | |
| H3B | 1.1908 | 0.1885 | 0.1115 | 0.075* | |
| H3C | 1.0758 | 0.2079 | 0.0553 | 0.075* | |
| C17 | 1.0827 (8) | 0.3832 (5) | 0.1010 (5) | 0.0707 (18) | |
| H17 | 1.1632 | 0.3677 | 0.0399 | 0.085* | |
| C18 | 0.9049 (7) | 0.3321 (4) | 0.2458 (4) | 0.0504 (14) | |
| H18 | 0.8673 | 0.2816 | 0.2812 | 0.061* | |
| C19 | 0.8402 (7) | 0.4276 (4) | 0.2847 (5) | 0.0587 (16) | |
| C20 | 1.0205 (10) | 0.4790 (5) | 0.1385 (6) | 0.086 (2) | |
| H20 | 1.0587 | 0.5290 | 0.1026 | 0.103* | |
| C21 | 0.9007 (9) | 0.5002 (5) | 0.2298 (6) | 0.075 (2) | |
| H21 | 0.8601 | 0.5649 | 0.2548 | 0.090* | |
| N4 | 0.6578 (6) | 0.2081 (3) | 0.1049 (4) | 0.0551 (12) | |
| H4A | 0.6956 | 0.1702 | 0.1481 | 0.083* | |
| H4B | 0.7416 | 0.2172 | 0.0548 | 0.083* | |
| H4C | 0.5971 | 0.1793 | 0.0821 | 0.083* | |
| C22 | 0.5575 (7) | 0.3031 (4) | 0.1537 (4) | 0.0458 (13) | |
| C23 | 0.5977 (7) | 0.3871 (4) | 0.1165 (4) | 0.0511 (14) | |
| H23 | 0.6900 | 0.3836 | 0.0620 | 0.061* | |
| C24 | 0.5009 (8) | 0.4776 (4) | 0.1602 (5) | 0.0579 (15) | |
| C25 | 0.4232 (10) | 0.3057 (5) | 0.2339 (5) | 0.088 (2) | |
| H25 | 0.3969 | 0.2481 | 0.2584 | 0.105* | |
| C26 | 0.3282 (11) | 0.3950 (6) | 0.2776 (6) | 0.112 (2) | |
| H26 | 0.2360 | 0.3982 | 0.3321 | 0.134* | |
| C27 | 0.3685 (10) | 0.4804 (5) | 0.2410 (5) | 0.088 (2) | |
| H27 | 0.3042 | 0.5406 | 0.2720 | 0.105* | |
| C28 | 0.5396 (11) | 0.5721 (5) | 0.1201 (6) | 0.098 (3) | |
| H28A | 0.4503 | 0.6266 | 0.1526 | 0.147* | |
| H28B | 0.5553 | 0.5720 | 0.0503 | 0.147* | |
| H28C | 0.6377 | 0.5777 | 0.1319 | 0.147* | |
| Cd1 | 0.5000 | 0.0000 | 0.0000 | 0.03328 (17) | |
| Cl1 | 0.78766 (14) | −0.00243 (8) | −0.00119 (8) | 0.0353 (3) | |
| Cl2 | 0.45880 (15) | 0.18683 (8) | −0.05106 (9) | 0.0418 (3) | |
| Cl3 | 0.38016 (15) | 0.06130 (9) | 0.19060 (9) | 0.0436 (3) | |
| Cl4 | 0.84395 (16) | 0.08670 (9) | 0.25439 (10) | 0.0476 (3) | |
| Cl5 | 0.04194 (17) | 0.75072 (10) | 0.07936 (10) | 0.0501 (3) |
| N1 | 0.053 (3) | 0.055 (3) | 0.044 (3) | −0.020 (2) | −0.012 (2) | 0.013 (2) |
| C1 | 0.036 (3) | 0.055 (3) | 0.035 (3) | −0.005 (2) | −0.006 (2) | 0.008 (2) |
| C2 | 0.053 (3) | 0.048 (3) | 0.041 (3) | −0.011 (3) | −0.012 (3) | 0.006 (3) |
| C3 | 0.048 (3) | 0.058 (4) | 0.050 (4) | −0.003 (3) | −0.002 (3) | 0.017 (3) |
| C4 | 0.070 (4) | 0.050 (4) | 0.057 (4) | −0.013 (3) | −0.020 (3) | 0.003 (3) |
| C5 | 0.078 (5) | 0.077 (5) | 0.046 (4) | −0.007 (4) | −0.023 (3) | −0.007 (3) |
| C6 | 0.069 (4) | 0.073 (5) | 0.039 (3) | 0.005 (3) | −0.010 (3) | 0.007 (3) |
| C7 | 0.093 (5) | 0.079 (5) | 0.078 (5) | −0.032 (4) | −0.007 (4) | 0.034 (4) |
| C8 | 0.081 (5) | 0.086 (5) | 0.043 (4) | −0.011 (4) | −0.017 (3) | 0.000 (3) |
| N2 | 0.051 (3) | 0.062 (3) | 0.035 (2) | −0.015 (2) | −0.014 (2) | 0.012 (2) |
| C9 | 0.037 (3) | 0.040 (3) | 0.034 (3) | −0.005 (2) | −0.008 (2) | 0.008 (2) |
| C10 | 0.049 (3) | 0.059 (4) | 0.035 (3) | −0.006 (3) | −0.013 (3) | 0.005 (3) |
| C11 | 0.046 (3) | 0.044 (3) | 0.035 (3) | −0.011 (2) | −0.012 (2) | 0.004 (2) |
| C12 | 0.069 (4) | 0.044 (3) | 0.056 (4) | −0.011 (3) | −0.031 (3) | 0.005 (3) |
| C13 | 0.063 (4) | 0.070 (4) | 0.048 (4) | −0.024 (3) | −0.013 (3) | 0.023 (3) |
| C14 | 0.082 (5) | 0.050 (4) | 0.082 (5) | −0.029 (3) | −0.031 (4) | 0.015 (3) |
| C16 | 0.101 (6) | 0.077 (5) | 0.075 (5) | 0.010 (4) | −0.010 (4) | −0.032 (4) |
| C15 | 0.050 (3) | 0.033 (3) | 0.051 (3) | −0.007 (2) | −0.014 (3) | −0.003 (2) |
| N3 | 0.049 (3) | 0.038 (3) | 0.057 (3) | −0.006 (2) | −0.012 (2) | −0.010 (2) |
| C17 | 0.079 (5) | 0.052 (4) | 0.072 (4) | −0.023 (3) | −0.006 (4) | 0.003 (3) |
| C18 | 0.056 (3) | 0.040 (3) | 0.053 (3) | −0.007 (3) | −0.018 (3) | −0.002 (3) |
| C19 | 0.063 (4) | 0.046 (4) | 0.060 (4) | 0.004 (3) | −0.022 (3) | −0.013 (3) |
| C20 | 0.113 (6) | 0.045 (4) | 0.101 (6) | −0.035 (4) | −0.026 (5) | 0.021 (4) |
| C21 | 0.092 (5) | 0.035 (4) | 0.092 (5) | −0.004 (3) | −0.027 (4) | −0.015 (3) |
| N4 | 0.065 (3) | 0.034 (3) | 0.069 (3) | −0.009 (2) | −0.027 (3) | −0.005 (2) |
| C22 | 0.055 (3) | 0.035 (3) | 0.051 (3) | −0.006 (2) | −0.026 (3) | 0.003 (2) |
| C23 | 0.052 (3) | 0.041 (3) | 0.052 (3) | −0.011 (3) | −0.005 (3) | 0.002 (3) |
| C24 | 0.067 (4) | 0.040 (3) | 0.065 (4) | −0.012 (3) | −0.019 (3) | 0.009 (3) |
| C25 | 0.115 (5) | 0.048 (4) | 0.069 (4) | −0.027 (4) | 0.021 (4) | 0.000 (3) |
| C26 | 0.117 (5) | 0.075 (4) | 0.095 (4) | −0.020 (4) | 0.030 (4) | −0.006 (4) |
| C27 | 0.097 (5) | 0.046 (4) | 0.087 (5) | −0.006 (4) | 0.010 (4) | −0.019 (3) |
| C28 | 0.119 (7) | 0.051 (4) | 0.121 (7) | −0.036 (4) | −0.023 (6) | 0.019 (4) |
| Cd1 | 0.0356 (3) | 0.0329 (3) | 0.0336 (3) | −0.0111 (2) | −0.0123 (2) | 0.0032 (2) |
| Cl1 | 0.0363 (6) | 0.0349 (6) | 0.0361 (6) | −0.0119 (5) | −0.0111 (5) | 0.0029 (5) |
| Cl2 | 0.0473 (7) | 0.0325 (7) | 0.0476 (7) | −0.0118 (5) | −0.0174 (6) | 0.0086 (5) |
| Cl3 | 0.0475 (7) | 0.0479 (8) | 0.0341 (7) | −0.0119 (6) | −0.0109 (6) | −0.0017 (5) |
| Cl4 | 0.0552 (8) | 0.0414 (7) | 0.0449 (7) | −0.0151 (6) | −0.0123 (6) | 0.0069 (6) |
| Cl5 | 0.0612 (9) | 0.0426 (8) | 0.0430 (7) | −0.0103 (6) | −0.0136 (6) | −0.0006 (6) |
| N1—C1 | 1.478 (6) | C16—H16C | 0.9600 |
| N1—H1A | 0.8900 | C15—C18 | 1.362 (7) |
| N1—H1B | 0.8900 | C15—C17 | 1.372 (8) |
| N1—H1C | 0.8900 | C15—N3 | 1.464 (6) |
| C1—C4 | 1.367 (8) | N3—H3A | 0.8900 |
| C1—C2 | 1.371 (7) | N3—H3B | 0.8900 |
| C2—C3 | 1.377 (7) | N3—H3C | 0.8900 |
| C2—H2 | 0.9300 | C17—C20 | 1.380 (9) |
| C3—C6 | 1.387 (9) | C17—H17 | 0.9300 |
| C3—C7 | 1.512 (9) | C18—C19 | 1.383 (7) |
| C4—C5 | 1.375 (8) | C18—H18 | 0.9300 |
| C4—H4 | 0.9300 | C19—C21 | 1.384 (9) |
| C5—C6 | 1.377 (9) | C20—C21 | 1.385 (10) |
| C5—H5 | 0.9300 | C20—H20 | 0.9300 |
| C6—H6 | 0.9300 | C21—H21 | 0.9300 |
| C7—H7A | 0.9600 | N4—C22 | 1.465 (7) |
| C7—H7B | 0.9600 | N4—H4A | 0.8900 |
| C7—H7C | 0.9600 | N4—H4B | 0.8900 |
| C8—C10 | 1.509 (8) | N4—H4C | 0.8900 |
| C8—H8A | 0.9600 | C22—C25 | 1.365 (8) |
| C8—H8B | 0.9600 | C22—C23 | 1.366 (7) |
| C8—H8C | 0.9600 | C23—C24 | 1.386 (8) |
| N2—C9 | 1.478 (6) | C23—H23 | 0.9300 |
| N2—H2A | 0.8900 | C24—C27 | 1.359 (9) |
| N2—H2B | 0.8900 | C24—C28 | 1.510 (8) |
| N2—H2C | 0.8900 | C25—C26 | 1.369 (10) |
| C9—C11 | 1.351 (7) | C25—H25 | 0.9300 |
| C9—C12 | 1.366 (7) | C26—C27 | 1.383 (10) |
| C10—C13 | 1.368 (8) | C26—H26 | 0.9300 |
| C10—C11 | 1.393 (7) | C27—H27 | 0.9300 |
| C11—H11 | 0.9300 | C28—H28A | 0.9600 |
| C12—C14 | 1.385 (8) | C28—H28B | 0.9600 |
| C12—H12 | 0.9300 | C28—H28C | 0.9600 |
| C13—C14 | 1.376 (9) | Cd1—Cl1i | 2.5425 (12) |
| C13—H13 | 0.9300 | Cd1—Cl1 | 2.5425 (12) |
| C14—H14 | 0.9300 | Cd1—Cl2 | 2.6743 (13) |
| C16—C19 | 1.496 (9) | Cd1—Cl2i | 2.6743 (13) |
| C16—H16A | 0.9600 | Cd1—Cl3 | 2.6760 (15) |
| C16—H16B | 0.9600 | Cd1—Cl3i | 2.6760 (15) |
| C1—N1—H1A | 109.5 | C17—C15—N3 | 118.5 (5) |
| C1—N1—H1B | 109.5 | C15—N3—H3A | 109.5 |
| H1A—N1—H1B | 109.5 | C15—N3—H3B | 109.5 |
| C1—N1—H1C | 109.5 | H3A—N3—H3B | 109.5 |
| H1A—N1—H1C | 109.5 | C15—N3—H3C | 109.5 |
| H1B—N1—H1C | 109.5 | H3A—N3—H3C | 109.5 |
| C4—C1—C2 | 121.4 (5) | H3B—N3—H3C | 109.5 |
| C4—C1—N1 | 118.5 (5) | C15—C17—C20 | 118.4 (6) |
| C2—C1—N1 | 120.1 (5) | C15—C17—H17 | 120.8 |
| C1—C2—C3 | 121.0 (5) | C20—C17—H17 | 120.8 |
| C1—C2—H2 | 119.5 | C15—C18—C19 | 120.6 (6) |
| C3—C2—H2 | 119.5 | C15—C18—H18 | 119.7 |
| C2—C3—C6 | 117.1 (6) | C19—C18—H18 | 119.7 |
| C2—C3—C7 | 120.4 (6) | C18—C19—C21 | 117.7 (6) |
| C6—C3—C7 | 122.5 (6) | C18—C19—C16 | 121.0 (6) |
| C1—C4—C5 | 118.8 (6) | C21—C19—C16 | 121.3 (6) |
| C1—C4—H4 | 120.6 | C17—C20—C21 | 119.7 (6) |
| C5—C4—H4 | 120.6 | C17—C20—H20 | 120.1 |
| C4—C5—C6 | 119.7 (6) | C21—C20—H20 | 120.1 |
| C4—C5—H5 | 120.2 | C19—C21—C20 | 121.6 (6) |
| C6—C5—H5 | 120.2 | C19—C21—H21 | 119.2 |
| C5—C6—C3 | 122.0 (6) | C20—C21—H21 | 119.2 |
| C5—C6—H6 | 119.0 | C22—N4—H4A | 109.5 |
| C3—C6—H6 | 119.0 | C22—N4—H4B | 109.5 |
| C3—C7—H7A | 109.5 | H4A—N4—H4B | 109.5 |
| C3—C7—H7B | 109.5 | C22—N4—H4C | 109.5 |
| H7A—C7—H7B | 109.5 | H4A—N4—H4C | 109.5 |
| C3—C7—H7C | 109.5 | H4B—N4—H4C | 109.5 |
| H7A—C7—H7C | 109.5 | C25—C22—C23 | 121.5 (5) |
| H7B—C7—H7C | 109.5 | C25—C22—N4 | 119.1 (5) |
| C10—C8—H8A | 109.5 | C23—C22—N4 | 119.4 (5) |
| C10—C8—H8B | 109.5 | C22—C23—C24 | 120.0 (5) |
| H8A—C8—H8B | 109.5 | C22—C23—H23 | 120.0 |
| C10—C8—H8C | 109.5 | C24—C23—H23 | 120.0 |
| H8A—C8—H8C | 109.5 | C27—C24—C23 | 118.8 (5) |
| H8B—C8—H8C | 109.5 | C27—C24—C28 | 119.7 (6) |
| C9—N2—H2A | 109.5 | C23—C24—C28 | 121.5 (6) |
| C9—N2—H2B | 109.5 | C22—C25—C26 | 118.6 (6) |
| H2A—N2—H2B | 109.5 | C22—C25—H25 | 120.7 |
| C9—N2—H2C | 109.5 | C26—C25—H25 | 120.7 |
| H2A—N2—H2C | 109.5 | C25—C26—C27 | 120.3 (7) |
| H2B—N2—H2C | 109.5 | C25—C26—H26 | 119.8 |
| C11—C9—C12 | 122.6 (5) | C27—C26—H26 | 119.8 |
| C11—C9—N2 | 119.2 (4) | C24—C27—C26 | 120.8 (6) |
| C12—C9—N2 | 118.2 (5) | C24—C27—H27 | 119.6 |
| C13—C10—C11 | 118.0 (5) | C26—C27—H27 | 119.6 |
| C13—C10—C8 | 121.5 (5) | C24—C28—H28A | 109.5 |
| C11—C10—C8 | 120.5 (5) | C24—C28—H28B | 109.5 |
| C9—C11—C10 | 120.1 (5) | H28A—C28—H28B | 109.5 |
| C9—C11—H11 | 119.9 | C24—C28—H28C | 109.5 |
| C10—C11—H11 | 119.9 | H28A—C28—H28C | 109.5 |
| C9—C12—C14 | 117.6 (5) | H28B—C28—H28C | 109.5 |
| C9—C12—H12 | 121.2 | Cl1i—Cd1—Cl1 | 180.0 |
| C14—C12—H12 | 121.2 | Cl1i—Cd1—Cl2 | 91.13 (5) |
| C10—C13—C14 | 121.3 (5) | Cl1—Cd1—Cl2 | 88.87 (5) |
| C10—C13—H13 | 119.3 | Cl1i—Cd1—Cl2i | 88.87 (5) |
| C14—C13—H13 | 119.3 | Cl1—Cd1—Cl2i | 91.13 (5) |
| C13—C14—C12 | 120.3 (6) | Cl2—Cd1—Cl2i | 180.0 |
| C13—C14—H14 | 119.8 | Cl1i—Cd1—Cl3 | 89.47 (5) |
| C12—C14—H14 | 119.8 | Cl1—Cd1—Cl3 | 90.53 (5) |
| C19—C16—H16A | 109.5 | Cl2—Cd1—Cl3 | 89.47 (5) |
| C19—C16—H16B | 109.5 | Cl2i—Cd1—Cl3 | 90.53 (5) |
| H16A—C16—H16B | 109.5 | Cl1i—Cd1—Cl3i | 90.53 (5) |
| C19—C16—H16C | 109.5 | Cl1—Cd1—Cl3i | 89.47 (5) |
| H16A—C16—H16C | 109.5 | Cl2—Cd1—Cl3i | 90.53 (5) |
| H16B—C16—H16C | 109.5 | Cl2i—Cd1—Cl3i | 89.47 (5) |
| C18—C15—C17 | 122.0 (5) | Cl3—Cd1—Cl3i | 180.0 |
| C18—C15—N3 | 119.5 (5) | ||
| C4—C1—C2—C3 | 0.0 (8) | C18—C15—C17—C20 | 0.2 (10) |
| N1—C1—C2—C3 | 177.8 (5) | N3—C15—C17—C20 | 178.3 (6) |
| C1—C2—C3—C6 | 0.0 (8) | C17—C15—C18—C19 | 0.0 (9) |
| C1—C2—C3—C7 | −177.9 (6) | N3—C15—C18—C19 | −178.1 (5) |
| C2—C1—C4—C5 | −1.1 (9) | C15—C18—C19—C21 | −0.5 (9) |
| N1—C1—C4—C5 | −178.8 (5) | C15—C18—C19—C16 | 178.6 (6) |
| C1—C4—C5—C6 | 2.1 (9) | C15—C17—C20—C21 | 0.0 (11) |
| C4—C5—C6—C3 | −2.1 (10) | C18—C19—C21—C20 | 0.7 (10) |
| C2—C3—C6—C5 | 1.1 (9) | C16—C19—C21—C20 | −178.3 (7) |
| C7—C3—C6—C5 | 178.9 (6) | C17—C20—C21—C19 | −0.5 (12) |
| C12—C9—C11—C10 | −0.6 (8) | C25—C22—C23—C24 | −0.3 (9) |
| N2—C9—C11—C10 | 178.3 (5) | N4—C22—C23—C24 | 178.0 (5) |
| C13—C10—C11—C9 | 0.2 (8) | C22—C23—C24—C27 | 1.2 (9) |
| C8—C10—C11—C9 | −179.4 (5) | C22—C23—C24—C28 | −178.8 (6) |
| C11—C9—C12—C14 | 0.8 (8) | C23—C22—C25—C26 | −0.2 (12) |
| N2—C9—C12—C14 | −178.2 (5) | N4—C22—C25—C26 | −178.5 (7) |
| C11—C10—C13—C14 | 0.0 (9) | C22—C25—C26—C27 | −0.3 (14) |
| C8—C10—C13—C14 | 179.7 (6) | C23—C24—C27—C26 | −1.7 (12) |
| C10—C13—C14—C12 | 0.2 (10) | C28—C24—C27—C26 | 178.4 (8) |
| C9—C12—C14—C13 | −0.6 (9) | C25—C26—C27—C24 | 1.2 (15) |
| H··· | ||||
| N1—H1A···Cl5ii | 0.89 | 2.38 | 3.264 (5) | 176 |
| N1—H1B···Cl4iii | 0.89 | 2.47 | 3.309 (5) | 157 |
| N1—H1C···Cl2iv | 0.89 | 2.54 | 3.329 (5) | 148 |
| N1—H1C···Cl3v | 0.89 | 2.88 | 3.427 (5) | 121 |
| N2—H2A···Cl4vi | 0.89 | 2.38 | 3.265 (5) | 176 |
| N2—H2B···Cl3vi | 0.89 | 2.51 | 3.300 (5) | 149 |
| N2—H2B···Cl2vii | 0.89 | 2.93 | 3.495 (5) | 123 |
| N2—H2C···Cl5viii | 0.89 | 2.33 | 3.186 (5) | 162 |
| N3—H3A···Cl4 | 0.89 | 2.37 | 3.254 (5) | 172 |
| N3—H3B···Cl3viii | 0.89 | 2.61 | 3.344 (5) | 140 |
| N3—H3B···Cl2viii | 0.89 | 2.75 | 3.367 (5) | 127 |
| N3—H3C···Cl5vii | 0.89 | 2.44 | 3.289 (5) | 159 |
| N4—H4A···Cl4 | 0.89 | 2.40 | 3.270 (5) | 167 |
| N4—H4B···Cl5vii | 0.89 | 2.38 | 3.267 (5) | 177 |
| N4—H4C···Cl2 | 0.89 | 2.55 | 3.305 (5) | 143 |
| N4—H4C···Cl3 | 0.89 | 2.91 | 3.526 (5) | 128 |
Selected bond lengths (Å)
| Cd1—Cl1 | 2.5425 (12) |
| Cd1—Cl2 | 2.6743 (13) |
| Cd1—Cl3 | 2.6760 (15) |
Hydrogen-bond geometry (Å, °)
| H⋯ | ||||
|---|---|---|---|---|
| N1—H1 | 0.89 | 2.38 | 3.264 (5) | 176 |
| N1—H1 | 0.89 | 2.47 | 3.309 (5) | 157 |
| N1—H1 | 0.89 | 2.54 | 3.329 (5) | 148 |
| N1—H1 | 0.89 | 2.88 | 3.427 (5) | 121 |
| N2—H2 | 0.89 | 2.38 | 3.265 (5) | 176 |
| N2—H2 | 0.89 | 2.51 | 3.300 (5) | 149 |
| N2—H2 | 0.89 | 2.93 | 3.495 (5) | 123 |
| N2—H2 | 0.89 | 2.33 | 3.186 (5) | 162 |
| N3—H3 | 0.89 | 2.37 | 3.254 (5) | 172 |
| N3—H3 | 0.89 | 2.61 | 3.344 (5) | 140 |
| N3—H3 | 0.89 | 2.75 | 3.367 (5) | 127 |
| N3—H3 | 0.89 | 2.44 | 3.289 (5) | 159 |
| N4—H4 | 0.89 | 2.40 | 3.270 (5) | 167 |
| N4—H4 | 0.89 | 2.38 | 3.267 (5) | 177 |
| N4—H4 | 0.89 | 2.55 | 3.305 (5) | 143 |
| N4—H4 | 0.89 | 2.91 | 3.526 (5) | 128 |
Symmetry codes: (i) ; (ii) ; (iii) ; (iv) ; (v) ; (vi) ; (vii) .