In the title compound, [Cd4Cl8(C6H16N2)4], the Cd2+ cations and Cl− anions form M4Cl8 clusters with six of the Cl− ions bridging Cd2+ cations and two being pendant. Each Cd2+ cation has distorted octahedral coordination completed by four Cl− ions and two N atoms of the asymmetrical bidentate amino ligand. The cluster consists of pairs of face-sharing hexahedra linked by a shared edge.
Supporting information
CCDC reference: 1969371
Key indicators
- Single-crystal X-ray study
- T = 293 K
- Mean (C-C) = 0.011 Å
- Disorder in main residue
- R factor = 0.050
- wR factor = 0.131
- Data-to-parameter ratio = 20.7
checkCIF/PLATON results
No syntax errors found
Alert level C
PLAT342_ALERT_3_C Low Bond Precision on C-C Bonds ............... 0.011 Ang.
PLAT420_ALERT_2_C D-H Without Acceptor N4 --H4C . Please Check
PLAT911_ALERT_3_C Missing FCF Refl Between Thmin & STh/L= 0.600 6 Report
PLAT975_ALERT_2_C Check Calcd Resid. Dens. 0.93A From N2 0.82 eA-3
PLAT975_ALERT_2_C Check Calcd Resid. Dens. 0.93A From N2 0.64 eA-3
PLAT977_ALERT_2_C Check Negative Difference Density on H4B -0.37 eA-3
PLAT977_ALERT_2_C Check Negative Difference Density on H11B -0.34 eA-3
PLAT977_ALERT_2_C Check Negative Difference Density on H11C -0.44 eA-3
Alert level G
PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite 21 Note
PLAT003_ALERT_2_G Number of Uiso or Uij Restrained non-H Atoms ... 21 Report
PLAT007_ALERT_5_G Number of Unrefined Donor-H Atoms .............. 4 Report
PLAT042_ALERT_1_G Calc. and Reported MoietyFormula Strings Differ Please Check
PLAT045_ALERT_1_G Calculated and Reported Z Differ by a Factor ... 0.50 Check
PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large 6.22 Why ?
PLAT171_ALERT_4_G The CIF-Embedded .res File Contains EADP Records 2 Report
PLAT175_ALERT_4_G The CIF-Embedded .res File Contains SAME Records 2 Report
PLAT178_ALERT_4_G The CIF-Embedded .res File Contains SIMU Records 1 Report
PLAT186_ALERT_4_G The CIF-Embedded .res File Contains ISOR Records 1 Report
PLAT199_ALERT_1_G Reported _cell_measurement_temperature ..... (K) 293 Check
PLAT200_ALERT_1_G Reported _diffrn_ambient_temperature ..... (K) 293 Check
PLAT301_ALERT_3_G Main Residue Disorder ..............(Resd 1 ) 32% Note
PLAT794_ALERT_5_G Tentative Bond Valency for Cd1 (II) . 1.91 Info
PLAT811_ALERT_5_G No ADDSYM Analysis: Too Many Excluded Atoms .... ! Info
PLAT860_ALERT_3_G Number of Least-Squares Restraints ............. 390 Note
PLAT910_ALERT_3_G Missing # of FCF Reflection(s) Below Theta(Min). 1 Note
PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 1092 Note
PLAT978_ALERT_2_G Number C-C Bonds with Positive Residual Density. 1 Info
0 ALERT level A = Most likely a serious problem - resolve or explain
0 ALERT level B = A potentially serious problem, consider carefully
8 ALERT level C = Check. Ensure it is not caused by an omission or oversight
19 ALERT level G = General information/check it is not something unexpected
4 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
10 ALERT type 2 Indicator that the structure model may be wrong or deficient
5 ALERT type 3 Indicator that the structure quality may be low
5 ALERT type 4 Improvement, methodology, query or suggestion
3 ALERT type 5 Informative message, check
Data collection: CrysAlis PRO (Rigaku OD, 2018); cell refinement: CrysAlis PRO (Rigaku OD, 2018); data reduction: CrysAlis PRO (Rigaku OD, 2018); program(s) used to solve structure: SHELXS (Sheldrick, 2008); program(s) used to refine structure: SHELXL (Sheldrick, 2015); molecular graphics: ORTEP-3 for Windows (Farrugia, 2012); software used to prepare material for publication: ORTEP-3 for Windows (Farrugia, 2012).
Di-µ
3-chlorido-tetra-µ
2-chlorido-dichloridotetrakis(
N,
N-diethylethane-1,2-diamine-
κ2N,
N')tetracadmium(II)
top
Crystal data top
[Cd2Cl4(C6H16N2)2] | Z = 2 |
Mr = 599.01 | F(000) = 592 |
Triclinic, P1 | Dx = 1.842 Mg m−3 |
a = 9.3622 (10) Å | Mo Kα radiation, λ = 0.71073 Å |
b = 9.4023 (10) Å | Cell parameters from 3382 reflections |
c = 12.4248 (9) Å | θ = 4.3–29.0° |
α = 87.667 (7)° | µ = 2.46 mm−1 |
β = 86.171 (7)° | T = 293 K |
γ = 81.993 (9)° | Plate, colourless |
V = 1080.08 (18) Å3 | 0.26 × 0.17 × 0.06 mm |
Data collection top
Rigaku Oxford Diffraction SuperNova, Dual, Cu at home/near, Atlas diffractometer | 3897 reflections with I > 2σ(I) |
ω scans | Rint = 0.042 |
Absorption correction: multi-scan (CrysAlisPro; Rigaku OD, 2018) | θmax = 29.9°, θmin = 2.2° |
Tmin = 0.498, Tmax = 1.000 | h = −12→12 |
15671 measured reflections | k = −13→11 |
5120 independent reflections | l = −16→17 |
Refinement top
Refinement on F2 | 390 restraints |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.050 | H-atom parameters constrained |
wR(F2) = 0.131 | w = 1/[σ2(Fo2) + (0.0348P)2 + 6.2177P] where P = (Fo2 + 2Fc2)/3 |
S = 1.07 | (Δ/σ)max = 0.001 |
5120 reflections | Δρmax = 1.01 e Å−3 |
247 parameters | Δρmin = −1.42 e Å−3 |
Special details top
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. Non-hydrogen atoms were refined with anisotropic displacement
parameters. All hydrogen atoms were placed in calculated positions and refined
using a riding model. Methyl C—H bonds were fixed at 0.96 Å, with
displacement parameters 1.5 times Ueq(C). C—H distances for
methylene groups were set to 0.97 Å and their Uiso(H) set to 1.2
times the Ueq(C). N—H distances for methylene groups were set to
0.89 Å and their Uiso(H) set to 1.2 times the Ueq(N). |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | Occ. (<1) |
C1 | 0.3866 (10) | 0.7344 (10) | 0.3329 (9) | 0.082 (3) | |
H1A | 0.465814 | 0.696964 | 0.284423 | 0.123* | |
H1B | 0.407495 | 0.704330 | 0.405591 | 0.123* | |
H1C | 0.372739 | 0.837455 | 0.326914 | 0.123* | |
C2 | 0.2507 (8) | 0.6784 (7) | 0.3041 (7) | 0.0558 (19) | |
H2A | 0.173933 | 0.708569 | 0.358127 | 0.067* | |
H2B | 0.221937 | 0.722091 | 0.235435 | 0.067* | |
C3 | 0.2355 (13) | 0.4747 (12) | 0.4994 (6) | 0.089 (3) | |
H3A | 0.142236 | 0.444258 | 0.496016 | 0.133* | |
H3B | 0.223962 | 0.575986 | 0.511236 | 0.133* | |
H3C | 0.284821 | 0.423647 | 0.557614 | 0.133* | |
C4 | 0.3231 (8) | 0.4433 (8) | 0.3941 (5) | 0.0545 (18) | |
H4A | 0.419740 | 0.466318 | 0.401386 | 0.065* | |
H4B | 0.331569 | 0.340956 | 0.382622 | 0.065* | |
C5 | 0.1245 (7) | 0.4757 (8) | 0.2735 (5) | 0.0514 (17) | |
H5A | 0.132528 | 0.371930 | 0.281572 | 0.062* | |
H5B | 0.051170 | 0.516084 | 0.326825 | 0.062* | |
C6 | 0.0763 (8) | 0.5190 (9) | 0.1657 (6) | 0.060 (2) | |
H6A | 0.063721 | 0.622981 | 0.158022 | 0.073* | |
H6B | −0.016600 | 0.487290 | 0.157711 | 0.073* | |
N1 | 0.2651 (5) | 0.5211 (5) | 0.2966 (4) | 0.0394 (12) | |
C7 | 0.714 (4) | −0.077 (3) | 0.4663 (12) | 0.073 (6) | 0.553 (13) |
H7A | 0.635299 | −0.063720 | 0.520053 | 0.110* | 0.553 (13) |
H7B | 0.730646 | −0.176329 | 0.446588 | 0.110* | 0.553 (13) |
H7C | 0.799720 | −0.052313 | 0.494931 | 0.110* | 0.553 (13) |
C8 | 0.6775 (13) | 0.0172 (16) | 0.3676 (9) | 0.048 (3) | 0.553 (13) |
H8A | 0.588856 | −0.007556 | 0.341762 | 0.057* | 0.553 (13) |
H8B | 0.657684 | 0.116019 | 0.389934 | 0.057* | 0.553 (13) |
C9 | 0.926 (2) | 0.1786 (15) | 0.3716 (14) | 0.072 (5) | 0.553 (13) |
H9A | 1.021730 | 0.188722 | 0.390221 | 0.108* | 0.553 (13) |
H9B | 0.889663 | 0.258784 | 0.326183 | 0.108* | 0.553 (13) |
H9C | 0.863855 | 0.175657 | 0.436148 | 0.108* | 0.553 (13) |
C10 | 0.9295 (11) | 0.0413 (15) | 0.3123 (12) | 0.060 (4) | 0.553 (13) |
H10A | 0.969293 | −0.038212 | 0.358338 | 0.072* | 0.553 (13) |
H10B | 0.995039 | 0.044716 | 0.248637 | 0.072* | 0.553 (13) |
C11 | 0.8223 (14) | −0.1326 (11) | 0.2264 (10) | 0.056 (3) | 0.553 (13) |
H11A | 0.922980 | −0.142333 | 0.200069 | 0.067* | 0.553 (13) |
H11B | 0.813489 | −0.206590 | 0.282200 | 0.067* | 0.553 (13) |
C12 | 0.7378 (10) | −0.1610 (8) | 0.1385 (7) | 0.064 (2) | 0.553 (13) |
H12A | 0.785831 | −0.246872 | 0.103918 | 0.076* | 0.553 (13) |
H12B | 0.644811 | −0.182497 | 0.169054 | 0.076* | 0.553 (13) |
N3 | 0.7854 (6) | 0.0103 (6) | 0.2774 (4) | 0.0485 (13) | 0.553 (13) |
C7A | 0.717 (5) | −0.036 (4) | 0.4747 (16) | 0.086 (10) | 0.447 (13) |
H7D | 0.660368 | 0.008251 | 0.534889 | 0.129* | 0.447 (13) |
H7E | 0.682484 | −0.124036 | 0.459786 | 0.129* | 0.447 (13) |
H7F | 0.816379 | −0.055382 | 0.491673 | 0.129* | 0.447 (13) |
C8A | 0.703 (2) | 0.0650 (18) | 0.3765 (11) | 0.054 (4) | 0.447 (13) |
H8C | 0.601901 | 0.086166 | 0.361723 | 0.065* | 0.447 (13) |
H8D | 0.735526 | 0.154681 | 0.393546 | 0.065* | 0.447 (13) |
C9A | 1.006 (2) | 0.109 (2) | 0.320 (2) | 0.086 (6) | 0.447 (13) |
H9D | 1.108561 | 0.084451 | 0.324111 | 0.129* | 0.447 (13) |
H9E | 0.987038 | 0.186474 | 0.267480 | 0.129* | 0.447 (13) |
H9F | 0.963054 | 0.138641 | 0.388936 | 0.129* | 0.447 (13) |
C10A | 0.9423 (11) | −0.0202 (18) | 0.2858 (17) | 0.066 (4) | 0.447 (13) |
H10C | 0.987562 | −0.050771 | 0.216465 | 0.079* | 0.447 (13) |
H10D | 0.963571 | −0.098619 | 0.337960 | 0.079* | 0.447 (13) |
C11A | 0.7214 (17) | −0.1211 (14) | 0.2495 (9) | 0.049 (3) | 0.447 (13) |
H11C | 0.764720 | −0.201795 | 0.292893 | 0.059* | 0.447 (13) |
H11D | 0.618980 | −0.105711 | 0.270666 | 0.059* | 0.447 (13) |
C12A | 0.7378 (10) | −0.1610 (8) | 0.1385 (7) | 0.064 (2) | 0.447 (13) |
H12C | 0.673030 | −0.231003 | 0.129259 | 0.076* | 0.447 (13) |
H12D | 0.835534 | −0.209166 | 0.125144 | 0.076* | 0.447 (13) |
N3A | 0.7854 (6) | 0.0103 (6) | 0.2774 (4) | 0.0485 (13) | 0.447 (13) |
N2 | 0.1805 (6) | 0.4578 (6) | 0.0801 (4) | 0.0433 (13) | |
H2C | 0.174767 | 0.515162 | 0.021306 | 0.052* | |
H2D | 0.159441 | 0.372377 | 0.063023 | 0.052* | |
N4 | 0.7120 (7) | −0.0498 (6) | 0.0565 (5) | 0.0477 (14) | |
H4C | 0.627621 | −0.054594 | 0.028690 | 0.057* | |
H4D | 0.781024 | −0.062664 | 0.003613 | 0.057* | |
Cl1 | 0.41595 (19) | 0.15941 (18) | 0.19230 (15) | 0.0480 (4) | |
Cl2 | 0.44096 (18) | 0.68635 (17) | 0.04175 (13) | 0.0431 (4) | |
Cl3 | 0.66065 (18) | 0.41883 (19) | 0.21743 (14) | 0.0473 (4) | |
Cl4 | 0.9546 (2) | 0.2105 (2) | 0.04702 (19) | 0.0635 (5) | |
Cd1 | 0.40910 (5) | 0.43345 (5) | 0.13790 (4) | 0.03912 (14) | |
Cd2 | 0.70911 (5) | 0.17078 (5) | 0.12779 (4) | 0.04159 (15) | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
C1 | 0.085 (7) | 0.066 (6) | 0.097 (7) | −0.025 (5) | 0.027 (6) | −0.028 (5) |
C2 | 0.059 (5) | 0.041 (4) | 0.064 (4) | −0.002 (3) | 0.017 (4) | −0.010 (3) |
C3 | 0.109 (8) | 0.107 (8) | 0.044 (5) | −0.001 (6) | 0.013 (5) | 0.000 (5) |
C4 | 0.056 (4) | 0.064 (5) | 0.042 (4) | −0.005 (4) | 0.001 (3) | −0.002 (3) |
C5 | 0.040 (4) | 0.064 (4) | 0.049 (4) | −0.008 (3) | 0.013 (3) | −0.005 (3) |
C6 | 0.040 (4) | 0.068 (5) | 0.068 (5) | 0.007 (3) | 0.001 (4) | 0.001 (4) |
N1 | 0.037 (3) | 0.043 (3) | 0.038 (3) | −0.007 (2) | 0.004 (2) | −0.002 (2) |
C7 | 0.102 (12) | 0.076 (13) | 0.043 (9) | −0.022 (11) | −0.010 (9) | 0.023 (8) |
C8 | 0.051 (6) | 0.051 (7) | 0.044 (6) | −0.018 (5) | −0.003 (5) | 0.005 (5) |
C9 | 0.076 (11) | 0.056 (9) | 0.091 (12) | −0.023 (8) | −0.033 (9) | −0.003 (8) |
C10 | 0.057 (7) | 0.059 (8) | 0.055 (7) | 0.024 (6) | −0.002 (6) | 0.016 (6) |
C11 | 0.065 (6) | 0.039 (5) | 0.058 (6) | 0.007 (5) | −0.004 (5) | −0.001 (5) |
C12 | 0.076 (5) | 0.047 (4) | 0.070 (4) | −0.014 (4) | −0.012 (4) | 0.000 (3) |
N3 | 0.063 (3) | 0.039 (3) | 0.042 (3) | 0.001 (2) | −0.006 (3) | −0.001 (2) |
C7A | 0.109 (16) | 0.080 (18) | 0.061 (13) | 0.007 (15) | 0.009 (12) | 0.006 (11) |
C8A | 0.065 (8) | 0.049 (8) | 0.049 (7) | −0.011 (7) | −0.007 (7) | 0.005 (6) |
C9A | 0.082 (14) | 0.087 (14) | 0.093 (14) | −0.018 (11) | −0.018 (12) | −0.005 (12) |
C10A | 0.059 (7) | 0.058 (8) | 0.069 (8) | 0.019 (7) | 0.002 (7) | 0.014 (7) |
C11A | 0.055 (6) | 0.039 (6) | 0.051 (6) | −0.008 (5) | 0.006 (6) | −0.001 (5) |
C12A | 0.076 (5) | 0.047 (4) | 0.070 (4) | −0.014 (4) | −0.012 (4) | 0.000 (3) |
N3A | 0.063 (3) | 0.039 (3) | 0.042 (3) | 0.001 (2) | −0.006 (3) | −0.001 (2) |
N2 | 0.044 (3) | 0.043 (3) | 0.044 (3) | −0.008 (2) | −0.001 (2) | −0.001 (2) |
N4 | 0.054 (4) | 0.045 (3) | 0.042 (3) | 0.001 (3) | −0.004 (3) | −0.005 (2) |
Cl1 | 0.0453 (9) | 0.0411 (8) | 0.0549 (10) | −0.0014 (7) | 0.0034 (8) | 0.0047 (7) |
Cl2 | 0.0476 (9) | 0.0430 (8) | 0.0370 (8) | −0.0030 (7) | 0.0026 (7) | 0.0002 (6) |
Cl3 | 0.0386 (9) | 0.0483 (9) | 0.0544 (10) | 0.0014 (7) | −0.0098 (7) | −0.0096 (7) |
Cl4 | 0.0472 (10) | 0.0562 (11) | 0.0829 (14) | −0.0023 (8) | 0.0150 (10) | 0.0002 (10) |
Cd1 | 0.0324 (3) | 0.0429 (3) | 0.0388 (3) | 0.00378 (19) | 0.00272 (19) | −0.00057 (19) |
Cd2 | 0.0398 (3) | 0.0354 (3) | 0.0466 (3) | 0.00223 (19) | 0.0016 (2) | 0.0013 (2) |
Geometric parameters (Å, º) top
C1—C2 | 1.512 (10) | C12—H12A | 0.9700 |
C1—H1A | 0.9600 | C12—H12B | 0.9700 |
C1—H1B | 0.9600 | N3—Cd2 | 2.427 (5) |
C1—H1C | 0.9600 | C7A—C8A | 1.516 (11) |
C2—N1 | 1.473 (7) | C7A—H7D | 0.9600 |
C2—H2A | 0.9700 | C7A—H7E | 0.9600 |
C2—H2B | 0.9700 | C7A—H7F | 0.9600 |
C3—C4 | 1.514 (9) | C8A—N3A | 1.479 (9) |
C3—H3A | 0.9600 | C8A—H8C | 0.9700 |
C3—H3B | 0.9600 | C8A—H8D | 0.9700 |
C3—H3C | 0.9600 | C9A—C10A | 1.514 (12) |
C4—N1 | 1.484 (8) | C9A—H9D | 0.9600 |
C4—H4A | 0.9700 | C9A—H9E | 0.9600 |
C4—H4B | 0.9700 | C9A—H9F | 0.9600 |
C5—C6 | 1.465 (9) | C10A—N3A | 1.467 (10) |
C5—N1 | 1.488 (7) | C10A—H10C | 0.9700 |
C5—H5A | 0.9700 | C10A—H10D | 0.9700 |
C5—H5B | 0.9700 | C11A—C12A | 1.436 (10) |
C6—N2 | 1.473 (9) | C11A—N3A | 1.508 (9) |
C6—H6A | 0.9700 | C11A—H11C | 0.9700 |
C6—H6B | 0.9700 | C11A—H11D | 0.9700 |
N1—Cd1 | 2.419 (5) | C12A—N4 | 1.437 (9) |
C7—C8 | 1.516 (11) | C12A—H12C | 0.9700 |
C7—H7A | 0.9600 | C12A—H12D | 0.9700 |
C7—H7B | 0.9600 | N3A—Cd2 | 2.427 (5) |
C7—H7C | 0.9600 | N2—Cd1 | 2.282 (6) |
C8—N3 | 1.455 (9) | N2—H2C | 0.8900 |
C8—H8A | 0.9700 | N2—H2D | 0.8900 |
C8—H8B | 0.9700 | N4—Cd2 | 2.285 (6) |
C9—C10 | 1.507 (12) | N4—H4C | 0.8900 |
C9—H9A | 0.9600 | N4—H4D | 0.8900 |
C9—H9B | 0.9600 | Cl1—Cd1 | 2.6302 (17) |
C9—H9C | 0.9600 | Cl1—Cd2 | 2.8227 (18) |
C10—N3 | 1.514 (10) | Cl2—Cd1 | 2.6625 (17) |
C10—H10A | 0.9700 | Cl2—Cd1i | 2.7509 (16) |
C10—H10B | 0.9700 | Cl2—Cd2i | 2.8027 (17) |
C11—C12 | 1.445 (10) | Cl3—Cd2 | 2.5952 (18) |
C11—N3 | 1.495 (9) | Cl3—Cd1 | 2.5983 (18) |
C11—H11A | 0.9700 | Cl4—Cd2 | 2.5158 (19) |
C11—H11B | 0.9700 | Cd1—Cd2 | 3.4713 (8) |
C12—N4 | 1.437 (9) | | |
| | | |
C2—C1—H1A | 109.5 | C10A—C9A—H9D | 109.5 |
C2—C1—H1B | 109.5 | C10A—C9A—H9E | 109.5 |
H1A—C1—H1B | 109.5 | H9D—C9A—H9E | 109.5 |
C2—C1—H1C | 109.5 | C10A—C9A—H9F | 109.5 |
H1A—C1—H1C | 109.5 | H9D—C9A—H9F | 109.5 |
H1B—C1—H1C | 109.5 | H9E—C9A—H9F | 109.5 |
N1—C2—C1 | 114.4 (6) | N3A—C10A—C9A | 112.3 (11) |
N1—C2—H2A | 108.7 | N3A—C10A—H10C | 109.1 |
C1—C2—H2A | 108.7 | C9A—C10A—H10C | 109.1 |
N1—C2—H2B | 108.7 | N3A—C10A—H10D | 109.1 |
C1—C2—H2B | 108.7 | C9A—C10A—H10D | 109.1 |
H2A—C2—H2B | 107.6 | H10C—C10A—H10D | 107.9 |
C4—C3—H3A | 109.5 | C12A—C11A—N3A | 116.9 (8) |
C4—C3—H3B | 109.5 | C12A—C11A—H11C | 108.1 |
H3A—C3—H3B | 109.5 | N3A—C11A—H11C | 108.1 |
C4—C3—H3C | 109.5 | C12A—C11A—H11D | 108.1 |
H3A—C3—H3C | 109.5 | N3A—C11A—H11D | 108.1 |
H3B—C3—H3C | 109.5 | H11C—C11A—H11D | 107.3 |
N1—C4—C3 | 116.0 (6) | C11A—C12A—N4 | 118.4 (8) |
N1—C4—H4A | 108.3 | C11A—C12A—H12C | 107.7 |
C3—C4—H4A | 108.3 | N4—C12A—H12C | 107.7 |
N1—C4—H4B | 108.3 | C11A—C12A—H12D | 107.7 |
C3—C4—H4B | 108.3 | N4—C12A—H12D | 107.7 |
H4A—C4—H4B | 107.4 | H12C—C12A—H12D | 107.1 |
C6—C5—N1 | 114.4 (6) | C10A—N3A—C8A | 114.8 (10) |
C6—C5—H5A | 108.7 | C10A—N3A—C11A | 112.0 (9) |
N1—C5—H5A | 108.7 | C8A—N3A—C11A | 106.0 (8) |
C6—C5—H5B | 108.7 | C10A—N3A—Cd2 | 114.9 (9) |
N1—C5—H5B | 108.7 | C8A—N3A—Cd2 | 107.9 (8) |
H5A—C5—H5B | 107.6 | C11A—N3A—Cd2 | 99.9 (6) |
C5—C6—N2 | 111.8 (6) | C6—N2—Cd1 | 109.8 (4) |
C5—C6—H6A | 109.3 | C6—N2—H2C | 109.7 |
N2—C6—H6A | 109.3 | Cd1—N2—H2C | 109.7 |
C5—C6—H6B | 109.3 | C6—N2—H2D | 109.7 |
N2—C6—H6B | 109.3 | Cd1—N2—H2D | 109.7 |
H6A—C6—H6B | 107.9 | H2C—N2—H2D | 108.2 |
C2—N1—C4 | 113.0 (5) | C12A—N4—Cd2 | 110.2 (4) |
C2—N1—C5 | 110.5 (5) | C12—N4—Cd2 | 110.2 (4) |
C4—N1—C5 | 110.6 (5) | C12—N4—H4C | 109.6 |
C2—N1—Cd1 | 112.9 (4) | Cd2—N4—H4C | 109.6 |
C4—N1—Cd1 | 109.5 (4) | C12—N4—H4D | 109.6 |
C5—N1—Cd1 | 99.5 (4) | Cd2—N4—H4D | 109.6 |
C8—C7—H7A | 109.5 | H4C—N4—H4D | 108.1 |
C8—C7—H7B | 109.5 | Cd1—Cl1—Cd2 | 78.99 (5) |
H7A—C7—H7B | 109.5 | Cd1—Cl2—Cd1i | 93.97 (5) |
C8—C7—H7C | 109.5 | Cd1—Cl2—Cd2i | 128.87 (7) |
H7A—C7—H7C | 109.5 | Cd1i—Cl2—Cd2i | 77.36 (4) |
H7B—C7—H7C | 109.5 | Cd2—Cl3—Cd1 | 83.89 (5) |
N3—C8—C7 | 117.1 (11) | N2—Cd1—N1 | 78.02 (18) |
N3—C8—H8A | 108.0 | N2—Cd1—Cl3 | 175.17 (15) |
C7—C8—H8A | 108.0 | N1—Cd1—Cl3 | 97.32 (13) |
N3—C8—H8B | 108.0 | N2—Cd1—Cl1 | 94.40 (15) |
C7—C8—H8B | 108.0 | N1—Cd1—Cl1 | 95.61 (12) |
H8A—C8—H8B | 107.3 | Cl3—Cd1—Cl1 | 87.24 (6) |
C10—C9—H9A | 109.5 | N2—Cd1—Cl2 | 88.67 (14) |
C10—C9—H9B | 109.5 | N1—Cd1—Cl2 | 98.15 (12) |
H9A—C9—H9B | 109.5 | Cl3—Cd1—Cl2 | 90.80 (6) |
C10—C9—H9C | 109.5 | Cl1—Cd1—Cl2 | 166.24 (5) |
H9A—C9—H9C | 109.5 | N2—Cd1—Cl2i | 99.30 (14) |
H9B—C9—H9C | 109.5 | N1—Cd1—Cl2i | 174.93 (12) |
C9—C10—N3 | 115.6 (9) | Cl3—Cd1—Cl2i | 85.45 (5) |
C9—C10—H10A | 108.4 | Cl1—Cd1—Cl2i | 80.24 (5) |
N3—C10—H10A | 108.4 | Cl2—Cd1—Cl2i | 86.03 (5) |
C9—C10—H10B | 108.4 | N2—Cd1—Cd2 | 136.10 (14) |
N3—C10—H10B | 108.4 | N1—Cd1—Cd2 | 127.43 (12) |
H10A—C10—H10B | 107.4 | Cl3—Cd1—Cd2 | 48.02 (4) |
C12—C11—N3 | 117.2 (7) | Cl1—Cd1—Cd2 | 52.96 (4) |
C12—C11—H11A | 108.0 | Cl2—Cd1—Cd2 | 116.86 (4) |
N3—C11—H11A | 108.0 | Cl2i—Cd1—Cd2 | 51.98 (4) |
C12—C11—H11B | 108.0 | N4—Cd2—N3 | 78.04 (19) |
N3—C11—H11B | 108.0 | N4—Cd2—N3A | 78.04 (19) |
H11A—C11—H11B | 107.2 | N4—Cd2—Cl4 | 95.52 (17) |
N4—C12—C11 | 117.4 (8) | N3—Cd2—Cl4 | 98.54 (15) |
N4—C12—H12A | 108.0 | N3A—Cd2—Cl4 | 98.54 (15) |
C11—C12—H12A | 108.0 | N4—Cd2—Cl3 | 170.42 (17) |
N4—C12—H12B | 108.0 | N3—Cd2—Cl3 | 102.29 (13) |
C11—C12—H12B | 108.0 | N3A—Cd2—Cl3 | 102.29 (13) |
H12A—C12—H12B | 107.2 | Cl4—Cd2—Cl3 | 93.90 (6) |
C8—N3—C11 | 115.9 (8) | N4—Cd2—Cl2i | 93.02 (15) |
C8—N3—C10 | 111.3 (8) | N3—Cd2—Cl2i | 164.69 (14) |
C11—N3—C10 | 103.2 (7) | Cl4—Cd2—Cl2i | 94.66 (6) |
C8—N3—Cd2 | 112.4 (7) | Cl3—Cd2—Cl2i | 84.45 (5) |
C11—N3—Cd2 | 103.4 (5) | N4—Cd2—Cl1 | 87.06 (16) |
C10—N3—Cd2 | 110.0 (6) | N3—Cd2—Cl1 | 90.86 (14) |
C8A—C7A—H7D | 109.5 | N3A—Cd2—Cl1 | 90.86 (14) |
C8A—C7A—H7E | 109.5 | Cl4—Cd2—Cl1 | 170.58 (6) |
H7D—C7A—H7E | 109.5 | Cl3—Cd2—Cl1 | 83.36 (5) |
C8A—C7A—H7F | 109.5 | Cl2i—Cd2—Cl1 | 76.14 (5) |
H7D—C7A—H7F | 109.5 | N4—Cd2—Cd1 | 123.88 (16) |
H7E—C7A—H7F | 109.5 | N3—Cd2—Cd1 | 124.95 (13) |
N3A—C8A—C7A | 115.2 (11) | N3A—Cd2—Cd1 | 124.95 (13) |
N3A—C8A—H8C | 108.5 | Cl4—Cd2—Cd1 | 124.18 (5) |
C7A—C8A—H8C | 108.5 | Cl3—Cd2—Cd1 | 48.10 (4) |
N3A—C8A—H8D | 108.5 | Cl2i—Cd2—Cd1 | 50.65 (3) |
C7A—C8A—H8D | 108.5 | Cl1—Cd2—Cd1 | 48.05 (4) |
H8C—C8A—H8D | 107.5 | | |
Symmetry code: (i) −x+1, −y+1, −z. |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
N2—H2C···Cl4i | 0.89 | 2.82 | 3.548 (6) | 141 |
N2—H2D···Cl4ii | 0.89 | 2.63 | 3.407 (6) | 146 |
N4—H4D···Cl4iii | 0.89 | 2.71 | 3.463 (6) | 143 |
Symmetry codes: (i) −x+1, −y+1, −z; (ii) x−1, y, z; (iii) −x+2, −y, −z. |