The title compound, [CdCl
2(C
12H
8N
2)
2]·0.5H
2O, crystallizes with two independent complex molecules and one water molecule in the asymmetric unit. The Cd atoms in both independent complexes display a distorted octahedral coordination geometry formed by four N atoms from two phenanthroline ligands and two Cl atoms. In the crystal structure, π–π stacking interactions link complexes in two symmetry-independent ladders parallel to the
c axis. Intermolecular O—H
Cl hydrogen bonds stabilize the crystal packing.
Supporting information
CCDC reference: 642957
Key indicators
- Single-crystal X-ray study
- T = 294 K
- Mean (C-C) = 0.008 Å
- R factor = 0.036
- wR factor = 0.085
- Data-to-parameter ratio = 15.8
checkCIF/PLATON results
No syntax errors found
Alert level C
ABSTM02_ALERT_3_C The ratio of Tmax/Tmin expected RT(exp) is > 1.10
Absorption corrections should be applied.
Tmin and Tmax expected: 0.766 0.862
RT(exp) = 1.124
SHFSU01_ALERT_2_C The absolute value of parameter shift to su ratio > 0.05
Absolute value of the parameter shift to su ratio given 0.073
Additional refinement cycles may be required.
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ?
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............ 0.50 Ratio
PLAT057_ALERT_3_C Correction for Absorption Required RT(exp) ... 1.13
PLAT080_ALERT_2_C Maximum Shift/Error ............................ 0.07
PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 2.88 Ratio
PLAT223_ALERT_4_C Large Solvent/Anion H Ueq(max)/Ueq(min) ... 3.72 Ratio
PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C2
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for Cd2
0 ALERT level A = In general: serious problem
0 ALERT level B = Potentially serious problem
11 ALERT level C = Check and explain
0 ALERT level G = General alerts; check
3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
5 ALERT type 2 Indicator that the structure model may be wrong or deficient
2 ALERT type 3 Indicator that the structure quality may be low
1 ALERT type 4 Improvement, methodology, query or suggestion
0 ALERT type 5 Informative message, check
Data collection: CAD-4 Software (Enraf–Nonius, 1989); cell refinement: CAD-4 Software; data reduction: NRCVAX (Gabe et al., 1989); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL-PC (Sheldrick, 1990); software used to prepare material for publication: WinGX (Farrugia, 1999).
cis-Dichloridobis(1,10-phenanthroline-
κ2N,
N')cadmium(II)
hemihydrate
top
Crystal data top
[CdCl2(C12H8N2)2]·0.5H2O | F(000) = 2200 |
Mr = 552.72 | Dx = 1.648 Mg m−3 |
Monoclinic, P21/c | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -P 2ybc | Cell parameters from 5551 reflections |
a = 15.604 (2) Å | θ = 2.4–26.4° |
b = 17.189 (3) Å | µ = 1.24 mm−1 |
c = 17.640 (3) Å | T = 294 K |
β = 109.671 (3)° | Block, colourless |
V = 4455.0 (12) Å3 | 0.22 × 0.20 × 0.12 mm |
Z = 8 | |
Data collection top
Enraf–Nonius CAD-4 diffractometer | Rint = 0.048 |
Radiation source: fine-focus sealed tube | θmax = 26.4°, θmin = 1.4° |
Graphite monochromator | h = −19→18 |
ω scans | k = −17→21 |
24803 measured reflections | l = −22→21 |
9093 independent reflections | 3 standard reflections every 100 reflections |
5149 reflections with I > 2σ(I) | intensity decay: none |
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)] = 0.036 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.085 | H atoms treated by a mixture of independent and constrained refinement |
S = 1.03 | w = 1/[σ2(Fo2) + (0.0218P)2 + 2.5606P] where P = (Fo2 + 2Fc2)/3 |
9093 reflections | (Δ/σ)max = 0.073 |
576 parameters | Δρmax = 0.62 e Å−3 |
9 restraints | Δρmin = −0.62 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 | 0.43983 (2) | 0.275969 (19) | 0.318914 (18) | 0.03693 (10) | |
Cd2 | 0.93250 (2) | 0.22776 (2) | 0.560251 (18) | 0.03887 (10) | |
Cl1 | 0.30454 (9) | 0.35743 (7) | 0.31815 (7) | 0.0476 (3) | |
Cl2 | 0.56743 (10) | 0.36965 (8) | 0.33509 (9) | 0.0640 (4) | |
Cl3 | 0.79455 (11) | 0.14529 (8) | 0.55100 (8) | 0.0646 (4) | |
Cl4 | 1.05208 (13) | 0.12992 (10) | 0.57294 (11) | 0.1039 (6) | |
N1 | 0.3567 (3) | 0.1575 (2) | 0.3372 (2) | 0.0433 (10) | |
N2 | 0.4955 (2) | 0.2305 (2) | 0.4530 (2) | 0.0389 (9) | |
N3 | 0.3779 (3) | 0.25114 (19) | 0.1794 (2) | 0.0392 (10) | |
N4 | 0.5224 (2) | 0.17044 (19) | 0.2824 (2) | 0.0349 (9) | |
N5 | 0.8443 (2) | 0.33487 (19) | 0.5841 (2) | 0.0365 (9) | |
N6 | 0.9958 (3) | 0.2737 (2) | 0.6954 (2) | 0.0426 (9) | |
N7 | 1.0179 (3) | 0.3352 (2) | 0.5250 (2) | 0.0470 (10) | |
N8 | 0.8754 (3) | 0.2560 (2) | 0.4210 (2) | 0.0392 (10) | |
C1 | 0.2905 (4) | 0.1219 (3) | 0.2807 (3) | 0.0699 (18) | |
H1 | 0.2697 | 0.1434 | 0.2294 | 0.084* | |
C2 | 0.2510 (5) | 0.0541 (4) | 0.2948 (4) | 0.096 (2) | |
H2 | 0.2043 | 0.0307 | 0.2536 | 0.115* | |
C3 | 0.2811 (5) | 0.0219 (3) | 0.3694 (4) | 0.088 (2) | |
H3 | 0.2552 | −0.0240 | 0.3794 | 0.106* | |
C4 | 0.3508 (4) | 0.0576 (3) | 0.4313 (3) | 0.0577 (15) | |
C5 | 0.3849 (5) | 0.0283 (3) | 0.5116 (4) | 0.0757 (18) | |
H5 | 0.3610 | −0.0176 | 0.5242 | 0.091* | |
C6 | 0.4507 (4) | 0.0656 (3) | 0.5693 (4) | 0.0727 (18) | |
H6 | 0.4708 | 0.0456 | 0.6213 | 0.087* | |
C7 | 0.4903 (4) | 0.1352 (3) | 0.5522 (3) | 0.0502 (13) | |
C8 | 0.5589 (4) | 0.1762 (3) | 0.6097 (3) | 0.0592 (15) | |
H8 | 0.5801 | 0.1589 | 0.6628 | 0.071* | |
C9 | 0.5952 (4) | 0.2412 (3) | 0.5890 (3) | 0.0601 (15) | |
H9 | 0.6419 | 0.2682 | 0.6268 | 0.072* | |
C10 | 0.5606 (3) | 0.2665 (3) | 0.5094 (3) | 0.0488 (12) | |
H10 | 0.5849 | 0.3114 | 0.4955 | 0.059* | |
C11 | 0.4595 (3) | 0.1649 (3) | 0.4731 (3) | 0.0380 (11) | |
C12 | 0.3876 (3) | 0.1262 (3) | 0.4120 (3) | 0.0416 (11) | |
C13 | 0.3100 (3) | 0.2909 (3) | 0.1292 (3) | 0.0516 (13) | |
H13 | 0.2857 | 0.3321 | 0.1496 | 0.062* | |
C14 | 0.2730 (4) | 0.2744 (3) | 0.0478 (3) | 0.0675 (16) | |
H14 | 0.2262 | 0.3047 | 0.0141 | 0.081* | |
C15 | 0.3070 (4) | 0.2124 (3) | 0.0181 (3) | 0.0598 (15) | |
H15 | 0.2828 | 0.2001 | −0.0364 | 0.072* | |
C16 | 0.3777 (3) | 0.1675 (3) | 0.0691 (3) | 0.0429 (12) | |
C17 | 0.4145 (4) | 0.1018 (3) | 0.0424 (3) | 0.0533 (14) | |
H17 | 0.3922 | 0.0879 | −0.0117 | 0.064* | |
C18 | 0.4810 (4) | 0.0592 (3) | 0.0938 (3) | 0.0509 (14) | |
H18 | 0.5024 | 0.0152 | 0.0752 | 0.061* | |
C19 | 0.5192 (3) | 0.0803 (2) | 0.1761 (3) | 0.0390 (11) | |
C20 | 0.5907 (3) | 0.0389 (3) | 0.2325 (3) | 0.0460 (13) | |
H20 | 0.6131 | −0.0062 | 0.2168 | 0.055* | |
C21 | 0.6269 (3) | 0.0644 (3) | 0.3092 (3) | 0.0459 (12) | |
H21 | 0.6754 | 0.0382 | 0.3460 | 0.055* | |
C22 | 0.5906 (3) | 0.1304 (3) | 0.3322 (3) | 0.0417 (12) | |
H22 | 0.6155 | 0.1473 | 0.3852 | 0.050* | |
C23 | 0.4863 (3) | 0.1461 (2) | 0.2046 (3) | 0.0332 (10) | |
C24 | 0.4127 (3) | 0.1899 (2) | 0.1508 (3) | 0.0338 (10) | |
C25 | 0.7700 (3) | 0.3631 (3) | 0.5308 (3) | 0.0421 (12) | |
H25 | 0.7502 | 0.3414 | 0.4795 | 0.051* | |
C26 | 0.7195 (3) | 0.4234 (3) | 0.5469 (3) | 0.0509 (13) | |
H26 | 0.6675 | 0.4417 | 0.5073 | 0.061* | |
C27 | 0.7481 (3) | 0.4550 (3) | 0.6219 (3) | 0.0524 (14) | |
H27 | 0.7157 | 0.4959 | 0.6338 | 0.063* | |
C28 | 0.8261 (3) | 0.4263 (3) | 0.6813 (3) | 0.0446 (12) | |
C29 | 0.8606 (4) | 0.4574 (3) | 0.7609 (3) | 0.0584 (15) | |
H29 | 0.8303 | 0.4985 | 0.7750 | 0.070* | |
C30 | 0.9350 (4) | 0.4287 (3) | 0.8150 (3) | 0.0623 (16) | |
H30 | 0.9562 | 0.4501 | 0.8664 | 0.075* | |
C31 | 0.9839 (4) | 0.3646 (3) | 0.7954 (3) | 0.0542 (14) | |
C32 | 1.0610 (4) | 0.3323 (4) | 0.8506 (3) | 0.0752 (18) | |
H32 | 1.0833 | 0.3512 | 0.9030 | 0.090* | |
C33 | 1.1039 (4) | 0.2726 (4) | 0.8275 (3) | 0.0803 (18) | |
H33 | 1.1562 | 0.2508 | 0.8638 | 0.096* | |
C34 | 1.0688 (4) | 0.2444 (3) | 0.7487 (3) | 0.0559 (15) | |
H34 | 1.0983 | 0.2032 | 0.7336 | 0.067* | |
C35 | 0.9527 (3) | 0.3337 (2) | 0.7178 (3) | 0.0393 (11) | |
C36 | 0.8727 (3) | 0.3652 (2) | 0.6590 (3) | 0.0366 (11) | |
C37 | 1.0864 (4) | 0.3736 (3) | 0.5750 (3) | 0.0676 (17) | |
H37 | 1.1067 | 0.3594 | 0.6290 | 0.081* | |
C38 | 1.1301 (4) | 0.4344 (4) | 0.5515 (4) | 0.084 (2) | |
H38 | 1.1792 | 0.4596 | 0.5887 | 0.101* | |
C39 | 1.1000 (5) | 0.4565 (4) | 0.4732 (4) | 0.084 (2) | |
H39 | 1.1276 | 0.4981 | 0.4566 | 0.101* | |
C40 | 1.0274 (4) | 0.4169 (3) | 0.4167 (3) | 0.0580 (14) | |
C41 | 0.9943 (4) | 0.4355 (3) | 0.3337 (3) | 0.0693 (17) | |
H41 | 1.0212 | 0.4759 | 0.3148 | 0.083* | |
C42 | 0.9248 (4) | 0.3959 (3) | 0.2816 (3) | 0.0586 (15) | |
H42 | 0.9050 | 0.4084 | 0.2271 | 0.070* | |
C43 | 0.8814 (3) | 0.3348 (3) | 0.3099 (3) | 0.0451 (12) | |
C44 | 0.8076 (4) | 0.2934 (3) | 0.2588 (3) | 0.0544 (14) | |
H44 | 0.7840 | 0.3056 | 0.2043 | 0.065* | |
C45 | 0.7707 (4) | 0.2354 (3) | 0.2895 (3) | 0.0609 (15) | |
H45 | 0.7215 | 0.2073 | 0.2562 | 0.073* | |
C46 | 0.8066 (3) | 0.2182 (3) | 0.3708 (3) | 0.0512 (13) | |
H46 | 0.7807 | 0.1778 | 0.3908 | 0.061* | |
C47 | 0.9128 (3) | 0.3143 (2) | 0.3917 (3) | 0.0355 (10) | |
C48 | 0.9884 (3) | 0.3562 (2) | 0.4469 (3) | 0.0401 (11) | |
O1 | 0.1842 (5) | 0.0151 (4) | 0.5364 (6) | 0.170 (3) | |
H1B | 0.156 (7) | 0.041 (8) | 0.562 (8) | 1.6 (6)* | |
H1A | 0.146 (6) | −0.005 (9) | 0.494 (6) | 0.43 (12)* | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Cd1 | 0.0466 (2) | 0.03301 (18) | 0.02953 (19) | 0.00076 (17) | 0.01062 (16) | −0.00115 (15) |
Cd2 | 0.0479 (2) | 0.03653 (18) | 0.0328 (2) | 0.00138 (18) | 0.01434 (17) | 0.00034 (16) |
Cl1 | 0.0584 (8) | 0.0412 (7) | 0.0468 (7) | 0.0073 (6) | 0.0225 (6) | 0.0006 (5) |
Cl2 | 0.0677 (10) | 0.0553 (8) | 0.0672 (10) | −0.0190 (7) | 0.0203 (8) | −0.0039 (7) |
Cl3 | 0.0882 (11) | 0.0569 (9) | 0.0575 (9) | −0.0287 (8) | 0.0359 (9) | −0.0056 (7) |
Cl4 | 0.1157 (16) | 0.0934 (13) | 0.1031 (14) | 0.0605 (12) | 0.0375 (13) | −0.0006 (11) |
N1 | 0.048 (3) | 0.044 (2) | 0.033 (2) | −0.004 (2) | 0.006 (2) | 0.0066 (18) |
N2 | 0.040 (2) | 0.042 (2) | 0.034 (2) | 0.000 (2) | 0.0123 (19) | 0.0019 (19) |
N3 | 0.046 (3) | 0.043 (2) | 0.027 (2) | 0.0095 (17) | 0.010 (2) | 0.0034 (15) |
N4 | 0.039 (2) | 0.035 (2) | 0.030 (2) | −0.0012 (17) | 0.0113 (19) | −0.0011 (16) |
N5 | 0.035 (2) | 0.033 (2) | 0.038 (2) | −0.0004 (17) | 0.0071 (19) | −0.0024 (17) |
N6 | 0.042 (2) | 0.051 (2) | 0.031 (2) | 0.009 (2) | 0.0078 (19) | 0.0063 (19) |
N7 | 0.044 (3) | 0.059 (3) | 0.037 (2) | −0.015 (2) | 0.013 (2) | −0.005 (2) |
N8 | 0.043 (3) | 0.045 (2) | 0.030 (2) | −0.0073 (17) | 0.013 (2) | 0.0004 (16) |
C1 | 0.075 (4) | 0.074 (4) | 0.046 (3) | −0.033 (3) | 0.001 (3) | 0.009 (3) |
C2 | 0.108 (6) | 0.095 (5) | 0.060 (4) | −0.066 (4) | −0.002 (4) | 0.010 (4) |
C3 | 0.117 (6) | 0.063 (4) | 0.078 (5) | −0.052 (4) | 0.026 (4) | 0.009 (3) |
C4 | 0.075 (4) | 0.047 (3) | 0.051 (3) | −0.015 (3) | 0.020 (3) | 0.012 (3) |
C5 | 0.101 (5) | 0.060 (4) | 0.067 (4) | −0.018 (4) | 0.030 (4) | 0.023 (3) |
C6 | 0.085 (5) | 0.078 (4) | 0.053 (4) | −0.002 (4) | 0.021 (4) | 0.029 (3) |
C7 | 0.053 (3) | 0.059 (3) | 0.037 (3) | 0.004 (3) | 0.013 (3) | 0.008 (2) |
C8 | 0.057 (4) | 0.086 (4) | 0.030 (3) | 0.011 (3) | 0.009 (3) | 0.008 (3) |
C9 | 0.048 (3) | 0.082 (4) | 0.041 (3) | −0.001 (3) | 0.003 (3) | −0.004 (3) |
C10 | 0.042 (3) | 0.060 (3) | 0.037 (3) | −0.002 (3) | 0.005 (2) | −0.005 (3) |
C11 | 0.039 (3) | 0.043 (3) | 0.033 (3) | 0.005 (2) | 0.014 (2) | 0.006 (2) |
C12 | 0.041 (3) | 0.042 (3) | 0.042 (3) | −0.004 (2) | 0.014 (2) | 0.005 (2) |
C13 | 0.056 (3) | 0.056 (3) | 0.038 (3) | 0.019 (3) | 0.011 (3) | 0.004 (2) |
C14 | 0.067 (4) | 0.086 (4) | 0.039 (3) | 0.031 (4) | 0.003 (3) | 0.007 (3) |
C15 | 0.066 (4) | 0.077 (4) | 0.027 (3) | 0.008 (3) | 0.004 (3) | −0.003 (3) |
C16 | 0.048 (3) | 0.046 (3) | 0.033 (3) | −0.005 (2) | 0.011 (2) | −0.002 (2) |
C17 | 0.073 (4) | 0.049 (3) | 0.039 (3) | −0.005 (3) | 0.019 (3) | −0.010 (2) |
C18 | 0.074 (4) | 0.038 (3) | 0.044 (3) | −0.004 (3) | 0.024 (3) | −0.014 (2) |
C19 | 0.053 (3) | 0.027 (2) | 0.042 (3) | −0.003 (2) | 0.021 (3) | 0.001 (2) |
C20 | 0.056 (3) | 0.031 (3) | 0.060 (4) | 0.007 (2) | 0.031 (3) | 0.005 (2) |
C21 | 0.045 (3) | 0.048 (3) | 0.046 (3) | 0.012 (2) | 0.017 (3) | 0.013 (2) |
C22 | 0.039 (3) | 0.052 (3) | 0.032 (3) | 0.001 (2) | 0.010 (2) | 0.004 (2) |
C23 | 0.039 (3) | 0.031 (2) | 0.032 (3) | −0.004 (2) | 0.016 (2) | 0.0021 (19) |
C24 | 0.036 (3) | 0.033 (2) | 0.031 (3) | 0.000 (2) | 0.010 (2) | −0.0002 (19) |
C25 | 0.039 (3) | 0.037 (3) | 0.048 (3) | −0.001 (2) | 0.012 (3) | −0.003 (2) |
C26 | 0.037 (3) | 0.042 (3) | 0.065 (4) | 0.003 (2) | 0.006 (3) | 0.000 (3) |
C27 | 0.049 (3) | 0.036 (3) | 0.078 (4) | 0.007 (2) | 0.030 (3) | −0.005 (3) |
C28 | 0.047 (3) | 0.039 (3) | 0.050 (3) | −0.003 (2) | 0.020 (3) | −0.003 (2) |
C29 | 0.073 (4) | 0.052 (3) | 0.058 (4) | 0.006 (3) | 0.032 (3) | −0.011 (3) |
C30 | 0.081 (5) | 0.064 (4) | 0.043 (4) | 0.001 (3) | 0.023 (3) | −0.018 (3) |
C31 | 0.061 (4) | 0.060 (3) | 0.040 (3) | 0.001 (3) | 0.016 (3) | −0.003 (3) |
C32 | 0.079 (5) | 0.099 (5) | 0.038 (3) | 0.012 (4) | 0.007 (3) | −0.011 (3) |
C33 | 0.067 (4) | 0.111 (5) | 0.044 (4) | 0.025 (4) | −0.005 (3) | 0.005 (4) |
C34 | 0.055 (4) | 0.065 (4) | 0.046 (3) | 0.017 (3) | 0.015 (3) | 0.004 (2) |
C35 | 0.045 (3) | 0.039 (3) | 0.037 (3) | 0.001 (2) | 0.018 (2) | 0.000 (2) |
C36 | 0.039 (3) | 0.032 (2) | 0.040 (3) | −0.001 (2) | 0.015 (2) | 0.000 (2) |
C37 | 0.067 (4) | 0.085 (4) | 0.047 (4) | −0.030 (3) | 0.014 (3) | −0.004 (3) |
C38 | 0.074 (5) | 0.098 (5) | 0.074 (5) | −0.049 (4) | 0.016 (4) | −0.016 (4) |
C39 | 0.099 (5) | 0.089 (5) | 0.063 (4) | −0.052 (4) | 0.025 (4) | 0.001 (4) |
C40 | 0.062 (4) | 0.060 (3) | 0.055 (4) | −0.019 (3) | 0.024 (3) | −0.003 (3) |
C41 | 0.085 (5) | 0.068 (4) | 0.060 (4) | −0.028 (3) | 0.031 (4) | 0.011 (3) |
C42 | 0.069 (4) | 0.065 (4) | 0.039 (3) | −0.004 (3) | 0.015 (3) | 0.014 (3) |
C43 | 0.051 (3) | 0.045 (3) | 0.043 (3) | 0.001 (2) | 0.021 (3) | 0.004 (2) |
C44 | 0.061 (4) | 0.068 (4) | 0.032 (3) | −0.007 (3) | 0.012 (3) | 0.006 (2) |
C45 | 0.059 (4) | 0.083 (4) | 0.035 (3) | −0.023 (3) | 0.009 (3) | −0.001 (3) |
C46 | 0.058 (3) | 0.064 (3) | 0.032 (3) | −0.022 (3) | 0.016 (3) | 0.000 (2) |
C47 | 0.038 (3) | 0.035 (2) | 0.034 (3) | 0.001 (2) | 0.014 (2) | 0.002 (2) |
C48 | 0.041 (3) | 0.040 (3) | 0.043 (3) | −0.006 (2) | 0.018 (2) | 0.003 (2) |
O1 | 0.130 (5) | 0.170 (5) | 0.210 (6) | 0.021 (4) | 0.057 (5) | −0.065 (5) |
Geometric parameters (Å, º) top
Cd1—N3 | 2.360 (4) | C16—C17 | 1.418 (6) |
Cd1—N2 | 2.362 (4) | C17—C18 | 1.342 (7) |
Cd1—N4 | 2.434 (3) | C17—H17 | 0.9300 |
Cd1—N1 | 2.494 (4) | C18—C19 | 1.418 (6) |
Cd1—Cl2 | 2.5013 (14) | C18—H18 | 0.9300 |
Cd1—Cl1 | 2.5293 (13) | C19—C23 | 1.403 (5) |
Cd2—N8 | 2.364 (4) | C19—C20 | 1.412 (6) |
Cd2—N6 | 2.386 (4) | C20—C21 | 1.352 (6) |
Cd2—N5 | 2.419 (3) | C20—H20 | 0.9300 |
Cd2—Cl4 | 2.4657 (16) | C21—C22 | 1.388 (6) |
Cd2—N7 | 2.475 (4) | C21—H21 | 0.9300 |
Cd2—Cl3 | 2.5364 (14) | C22—H22 | 0.9300 |
N1—C1 | 1.319 (6) | C23—C24 | 1.434 (6) |
N1—C12 | 1.354 (5) | C25—C26 | 1.389 (6) |
N2—C10 | 1.312 (5) | C25—H25 | 0.9300 |
N2—C11 | 1.359 (5) | C26—C27 | 1.359 (6) |
N3—C13 | 1.319 (5) | C26—H26 | 0.9300 |
N3—C24 | 1.357 (5) | C27—C28 | 1.402 (7) |
N4—C22 | 1.323 (5) | C27—H27 | 0.9300 |
N4—C23 | 1.362 (5) | C28—C36 | 1.406 (6) |
N5—C25 | 1.315 (5) | C28—C29 | 1.426 (7) |
N5—C36 | 1.349 (5) | C29—C30 | 1.325 (7) |
N6—C34 | 1.310 (6) | C29—H29 | 0.9300 |
N6—C35 | 1.361 (5) | C30—C31 | 1.445 (7) |
N7—C37 | 1.312 (6) | C30—H30 | 0.9300 |
N7—C48 | 1.349 (5) | C31—C32 | 1.384 (7) |
N8—C46 | 1.311 (5) | C31—C35 | 1.396 (6) |
N8—C47 | 1.348 (5) | C32—C33 | 1.361 (7) |
C1—C2 | 1.380 (7) | C32—H32 | 0.9300 |
C1—H1 | 0.9300 | C33—C34 | 1.398 (7) |
C2—C3 | 1.357 (8) | C33—H33 | 0.9300 |
C2—H2 | 0.9300 | C34—H34 | 0.9300 |
C3—C4 | 1.397 (7) | C35—C36 | 1.433 (6) |
C3—H3 | 0.9300 | C37—C38 | 1.386 (7) |
C4—C12 | 1.402 (6) | C37—H37 | 0.9300 |
C4—C5 | 1.427 (7) | C38—C39 | 1.354 (8) |
C5—C6 | 1.341 (8) | C38—H38 | 0.9300 |
C5—H5 | 0.9300 | C39—C40 | 1.407 (7) |
C6—C7 | 1.425 (7) | C39—H39 | 0.9300 |
C6—H6 | 0.9300 | C40—C48 | 1.400 (6) |
C7—C8 | 1.393 (7) | C40—C41 | 1.414 (7) |
C7—C11 | 1.411 (6) | C41—C42 | 1.347 (7) |
C8—C9 | 1.358 (7) | C41—H41 | 0.9300 |
C8—H8 | 0.9300 | C42—C43 | 1.427 (6) |
C9—C10 | 1.392 (6) | C42—H42 | 0.9300 |
C9—H9 | 0.9300 | C43—C44 | 1.396 (6) |
C10—H10 | 0.9300 | C43—C47 | 1.404 (6) |
C11—C12 | 1.431 (6) | C44—C45 | 1.352 (6) |
C13—C14 | 1.385 (6) | C44—H44 | 0.9300 |
C13—H13 | 0.9300 | C45—C46 | 1.385 (6) |
C14—C15 | 1.371 (7) | C45—H45 | 0.9300 |
C14—H14 | 0.9300 | C46—H46 | 0.9300 |
C15—C16 | 1.398 (6) | C47—C48 | 1.444 (6) |
C15—H15 | 0.9300 | O1—H1B | 0.85 (13) |
C16—C24 | 1.412 (6) | O1—H1A | 0.86 (10) |
| | | |
N3—Cd1—N2 | 150.23 (12) | C15—C16—C17 | 123.1 (5) |
N3—Cd1—N4 | 69.93 (12) | C24—C16—C17 | 119.7 (4) |
N2—Cd1—N4 | 88.25 (12) | C18—C17—C16 | 121.2 (5) |
N3—Cd1—N1 | 86.52 (12) | C18—C17—H17 | 119.4 |
N2—Cd1—N1 | 68.41 (13) | C16—C17—H17 | 119.4 |
N4—Cd1—N1 | 76.74 (12) | C17—C18—C19 | 121.0 (5) |
N3—Cd1—Cl2 | 105.44 (10) | C17—C18—H18 | 119.5 |
N2—Cd1—Cl2 | 95.06 (10) | C19—C18—H18 | 119.5 |
N4—Cd1—Cl2 | 92.19 (9) | C23—C19—C20 | 116.8 (4) |
N1—Cd1—Cl2 | 160.05 (10) | C23—C19—C18 | 119.6 (4) |
N3—Cd1—Cl1 | 92.66 (10) | C20—C19—C18 | 123.6 (4) |
N2—Cd1—Cl1 | 102.33 (9) | C21—C20—C19 | 120.5 (4) |
N4—Cd1—Cl1 | 157.87 (9) | C21—C20—H20 | 119.8 |
N1—Cd1—Cl1 | 89.02 (10) | C19—C20—H20 | 119.8 |
Cl2—Cd1—Cl1 | 105.97 (5) | C20—C21—C22 | 118.9 (4) |
N8—Cd2—N6 | 148.68 (13) | C20—C21—H21 | 120.6 |
N8—Cd2—N5 | 89.26 (12) | C22—C21—H21 | 120.6 |
N6—Cd2—N5 | 69.06 (13) | N4—C22—C21 | 123.2 (4) |
N8—Cd2—Cl4 | 104.08 (10) | N4—C22—H22 | 118.4 |
N6—Cd2—Cl4 | 95.11 (10) | C21—C22—H22 | 118.4 |
N5—Cd2—Cl4 | 163.93 (10) | N4—C23—C19 | 122.1 (4) |
N8—Cd2—N7 | 68.45 (13) | N4—C23—C24 | 118.3 (4) |
N6—Cd2—N7 | 85.81 (13) | C19—C23—C24 | 119.6 (4) |
N5—Cd2—N7 | 82.06 (12) | N3—C24—C16 | 121.7 (4) |
Cl4—Cd2—N7 | 94.39 (11) | N3—C24—C23 | 119.5 (4) |
N8—Cd2—Cl3 | 91.90 (10) | C16—C24—C23 | 118.8 (4) |
N6—Cd2—Cl3 | 107.83 (10) | N5—C25—C26 | 123.6 (5) |
N5—Cd2—Cl3 | 85.21 (9) | N5—C25—H25 | 118.2 |
Cl4—Cd2—Cl3 | 102.98 (6) | C26—C25—H25 | 118.2 |
N7—Cd2—Cl3 | 156.59 (10) | C27—C26—C25 | 118.4 (5) |
C1—N1—C12 | 118.9 (4) | C27—C26—H26 | 120.8 |
C1—N1—Cd1 | 126.1 (3) | C25—C26—H26 | 120.8 |
C12—N1—Cd1 | 114.9 (3) | C26—C27—C28 | 120.3 (4) |
C10—N2—C11 | 118.4 (4) | C26—C27—H27 | 119.9 |
C10—N2—Cd1 | 122.2 (3) | C28—C27—H27 | 119.9 |
C11—N2—Cd1 | 119.3 (3) | C27—C28—C36 | 117.0 (4) |
C13—N3—C24 | 118.9 (4) | C27—C28—C29 | 123.3 (5) |
C13—N3—Cd1 | 124.1 (3) | C36—C28—C29 | 119.7 (5) |
C24—N3—Cd1 | 117.0 (3) | C30—C29—C28 | 121.2 (5) |
C22—N4—C23 | 118.5 (4) | C30—C29—H29 | 119.4 |
C22—N4—Cd1 | 126.3 (3) | C28—C29—H29 | 119.4 |
C23—N4—Cd1 | 114.8 (3) | C29—C30—C31 | 121.1 (5) |
C25—N5—C36 | 118.5 (4) | C29—C30—H30 | 119.5 |
C25—N5—Cd2 | 124.9 (3) | C31—C30—H30 | 119.5 |
C36—N5—Cd2 | 116.5 (3) | C32—C31—C35 | 118.1 (5) |
C34—N6—C35 | 118.6 (4) | C32—C31—C30 | 122.8 (5) |
C34—N6—Cd2 | 123.9 (3) | C35—C31—C30 | 119.1 (5) |
C35—N6—Cd2 | 117.5 (3) | C33—C32—C31 | 119.4 (5) |
C37—N7—C48 | 118.1 (4) | C33—C32—H32 | 120.3 |
C37—N7—Cd2 | 126.4 (4) | C31—C32—H32 | 120.3 |
C48—N7—Cd2 | 115.5 (3) | C32—C33—C34 | 119.4 (5) |
C46—N8—C47 | 118.1 (4) | C32—C33—H33 | 120.3 |
C46—N8—Cd2 | 122.5 (3) | C34—C33—H33 | 120.3 |
C47—N8—Cd2 | 119.4 (3) | N6—C34—C33 | 122.4 (5) |
N1—C1—C2 | 122.6 (5) | N6—C34—H34 | 118.8 |
N1—C1—H1 | 118.7 | C33—C34—H34 | 118.8 |
C2—C1—H1 | 118.7 | N6—C35—C31 | 122.0 (4) |
C3—C2—C1 | 119.3 (6) | N6—C35—C36 | 118.2 (4) |
C3—C2—H2 | 120.4 | C31—C35—C36 | 119.8 (4) |
C1—C2—H2 | 120.4 | N5—C36—C28 | 122.2 (4) |
C2—C3—C4 | 120.2 (5) | N5—C36—C35 | 118.7 (4) |
C2—C3—H3 | 119.9 | C28—C36—C35 | 119.1 (4) |
C4—C3—H3 | 119.9 | N7—C37—C38 | 123.4 (5) |
C3—C4—C12 | 117.0 (5) | N7—C37—H37 | 118.3 |
C3—C4—C5 | 123.6 (5) | C38—C37—H37 | 118.3 |
C12—C4—C5 | 119.4 (5) | C39—C38—C37 | 118.7 (6) |
C6—C5—C4 | 121.3 (5) | C39—C38—H38 | 120.7 |
C6—C5—H5 | 119.4 | C37—C38—H38 | 120.7 |
C4—C5—H5 | 119.4 | C38—C39—C40 | 120.5 (5) |
C5—C6—C7 | 121.1 (5) | C38—C39—H39 | 119.8 |
C5—C6—H6 | 119.4 | C40—C39—H39 | 119.8 |
C7—C6—H6 | 119.4 | C48—C40—C39 | 116.1 (5) |
C8—C7—C11 | 117.4 (5) | C48—C40—C41 | 120.5 (5) |
C8—C7—C6 | 123.6 (5) | C39—C40—C41 | 123.4 (5) |
C11—C7—C6 | 119.1 (5) | C42—C41—C40 | 121.5 (5) |
C9—C8—C7 | 120.5 (5) | C42—C41—H41 | 119.2 |
C9—C8—H8 | 119.7 | C40—C41—H41 | 119.2 |
C7—C8—H8 | 119.7 | C41—C42—C43 | 120.0 (5) |
C8—C9—C10 | 118.2 (5) | C41—C42—H42 | 120.0 |
C8—C9—H9 | 120.9 | C43—C42—H42 | 120.0 |
C10—C9—H9 | 120.9 | C44—C43—C47 | 117.5 (4) |
N2—C10—C9 | 123.8 (5) | C44—C43—C42 | 122.3 (5) |
N2—C10—H10 | 118.1 | C47—C43—C42 | 120.2 (5) |
C9—C10—H10 | 118.1 | C45—C44—C43 | 119.2 (5) |
N2—C11—C7 | 121.6 (4) | C45—C44—H44 | 120.4 |
N2—C11—C12 | 118.6 (4) | C43—C44—H44 | 120.4 |
C7—C11—C12 | 119.7 (4) | C44—C45—C46 | 119.6 (5) |
N1—C12—C4 | 122.0 (4) | C44—C45—H45 | 120.2 |
N1—C12—C11 | 118.7 (4) | C46—C45—H45 | 120.2 |
C4—C12—C11 | 119.3 (4) | N8—C46—C45 | 123.2 (5) |
N3—C13—C14 | 123.4 (5) | N8—C46—H46 | 118.4 |
N3—C13—H13 | 118.3 | C45—C46—H46 | 118.4 |
C14—C13—H13 | 118.3 | N8—C47—C43 | 122.4 (4) |
C15—C14—C13 | 118.5 (5) | N8—C47—C48 | 118.3 (4) |
C15—C14—H14 | 120.8 | C43—C47—C48 | 119.4 (4) |
C13—C14—H14 | 120.8 | N7—C48—C40 | 123.2 (5) |
C14—C15—C16 | 120.4 (5) | N7—C48—C47 | 118.4 (4) |
C14—C15—H15 | 119.8 | C40—C48—C47 | 118.5 (4) |
C16—C15—H15 | 119.8 | H1B—O1—H1A | 110 (12) |
C15—C16—C24 | 117.2 (4) | | |
| | | |
N3—Cd1—N1—C1 | −15.3 (4) | C7—C11—C12—N1 | 177.4 (4) |
N2—Cd1—N1—C1 | −178.9 (5) | N2—C11—C12—C4 | 178.8 (4) |
N4—Cd1—N1—C1 | −85.5 (4) | C7—C11—C12—C4 | −2.2 (7) |
Cl2—Cd1—N1—C1 | −143.2 (4) | C24—N3—C13—C14 | −1.3 (7) |
Cl1—Cd1—N1—C1 | 77.4 (4) | Cd1—N3—C13—C14 | −178.4 (4) |
N3—Cd1—N1—C12 | 160.9 (3) | N3—C13—C14—C15 | 1.8 (9) |
N2—Cd1—N1—C12 | −2.7 (3) | C13—C14—C15—C16 | −0.4 (9) |
N4—Cd1—N1—C12 | 90.7 (3) | C14—C15—C16—C24 | −1.2 (8) |
Cl2—Cd1—N1—C12 | 33.0 (5) | C14—C15—C16—C17 | 178.7 (5) |
Cl1—Cd1—N1—C12 | −106.4 (3) | C15—C16—C17—C18 | −178.5 (5) |
N3—Cd1—N2—C10 | 147.3 (4) | C24—C16—C17—C18 | 1.5 (7) |
N4—Cd1—N2—C10 | 105.4 (4) | C16—C17—C18—C19 | −2.5 (8) |
N1—Cd1—N2—C10 | −178.2 (4) | C17—C18—C19—C23 | 0.7 (7) |
Cl2—Cd1—N2—C10 | 13.4 (4) | C17—C18—C19—C20 | −178.3 (5) |
Cl1—Cd1—N2—C10 | −94.2 (4) | C23—C19—C20—C21 | −2.3 (6) |
N3—Cd1—N2—C11 | −32.7 (4) | C18—C19—C20—C21 | 176.7 (4) |
N4—Cd1—N2—C11 | −74.5 (3) | C19—C20—C21—C22 | 2.1 (7) |
N1—Cd1—N2—C11 | 1.9 (3) | C23—N4—C22—C21 | −0.4 (6) |
Cl2—Cd1—N2—C11 | −166.6 (3) | Cd1—N4—C22—C21 | 171.3 (3) |
Cl1—Cd1—N2—C11 | 85.9 (3) | C20—C21—C22—N4 | −0.6 (7) |
N2—Cd1—N3—C13 | 136.5 (4) | C22—N4—C23—C19 | 0.1 (6) |
N4—Cd1—N3—C13 | −178.3 (4) | Cd1—N4—C23—C19 | −172.6 (3) |
N1—Cd1—N3—C13 | 104.6 (4) | C22—N4—C23—C24 | −179.7 (4) |
Cl2—Cd1—N3—C13 | −91.6 (4) | Cd1—N4—C23—C24 | 7.6 (5) |
Cl1—Cd1—N3—C13 | 15.7 (4) | C20—C19—C23—N4 | 1.2 (6) |
N2—Cd1—N3—C24 | −40.6 (4) | C18—C19—C23—N4 | −177.9 (4) |
N4—Cd1—N3—C24 | 4.6 (3) | C20—C19—C23—C24 | −178.9 (4) |
N1—Cd1—N3—C24 | −72.5 (3) | C18—C19—C23—C24 | 2.0 (6) |
Cl2—Cd1—N3—C24 | 91.2 (3) | C13—N3—C24—C16 | −0.4 (6) |
Cl1—Cd1—N3—C24 | −161.4 (3) | Cd1—N3—C24—C16 | 176.9 (3) |
N3—Cd1—N4—C22 | −178.4 (4) | C13—N3—C24—C23 | −179.9 (4) |
N2—Cd1—N4—C22 | −19.0 (4) | Cd1—N3—C24—C23 | −2.6 (5) |
N1—Cd1—N4—C22 | −87.2 (4) | C15—C16—C24—N3 | 1.7 (7) |
Cl2—Cd1—N4—C22 | 76.0 (3) | C17—C16—C24—N3 | −178.2 (4) |
Cl1—Cd1—N4—C22 | −138.5 (3) | C15—C16—C24—C23 | −178.9 (4) |
N3—Cd1—N4—C23 | −6.4 (3) | C17—C16—C24—C23 | 1.2 (6) |
N2—Cd1—N4—C23 | 153.0 (3) | N4—C23—C24—N3 | −3.6 (6) |
N1—Cd1—N4—C23 | 84.8 (3) | C19—C23—C24—N3 | 176.6 (4) |
Cl2—Cd1—N4—C23 | −112.0 (3) | N4—C23—C24—C16 | 176.9 (4) |
Cl1—Cd1—N4—C23 | 33.5 (4) | C19—C23—C24—C16 | −2.9 (6) |
N8—Cd2—N5—C25 | 24.8 (4) | C36—N5—C25—C26 | 1.0 (7) |
N6—Cd2—N5—C25 | −178.3 (4) | Cd2—N5—C25—C26 | 178.3 (3) |
Cl4—Cd2—N5—C25 | 171.3 (3) | N5—C25—C26—C27 | −0.2 (7) |
N7—Cd2—N5—C25 | 93.1 (4) | C25—C26—C27—C28 | −0.8 (7) |
Cl3—Cd2—N5—C25 | −67.2 (3) | C26—C27—C28—C36 | 1.0 (7) |
N8—Cd2—N5—C36 | −157.9 (3) | C26—C27—C28—C29 | 179.1 (5) |
N6—Cd2—N5—C36 | −1.0 (3) | C27—C28—C29—C30 | −179.5 (5) |
Cl4—Cd2—N5—C36 | −11.4 (5) | C36—C28—C29—C30 | −1.4 (8) |
N7—Cd2—N5—C36 | −89.5 (3) | C28—C29—C30—C31 | −0.2 (8) |
Cl3—Cd2—N5—C36 | 110.2 (3) | C29—C30—C31—C32 | −179.0 (6) |
N8—Cd2—N6—C34 | −130.7 (4) | C29—C30—C31—C35 | 1.1 (8) |
N5—Cd2—N6—C34 | −179.8 (4) | C35—C31—C32—C33 | 0.6 (9) |
Cl4—Cd2—N6—C34 | −2.7 (4) | C30—C31—C32—C33 | −179.3 (6) |
N7—Cd2—N6—C34 | −96.7 (4) | C31—C32—C33—C34 | −0.7 (10) |
Cl3—Cd2—N6—C34 | 102.7 (4) | C35—N6—C34—C33 | −0.2 (8) |
N8—Cd2—N6—C35 | 49.6 (4) | Cd2—N6—C34—C33 | −179.8 (4) |
N5—Cd2—N6—C35 | 0.6 (3) | C32—C33—C34—N6 | 0.5 (9) |
Cl4—Cd2—N6—C35 | 177.7 (3) | C34—N6—C35—C31 | 0.0 (7) |
N7—Cd2—N6—C35 | 83.6 (3) | Cd2—N6—C35—C31 | 179.7 (3) |
Cl3—Cd2—N6—C35 | −76.9 (3) | C34—N6—C35—C36 | −179.8 (4) |
N8—Cd2—N7—C37 | 179.8 (5) | Cd2—N6—C35—C36 | −0.1 (5) |
N6—Cd2—N7—C37 | 18.0 (4) | C32—C31—C35—N6 | −0.2 (7) |
N5—Cd2—N7—C37 | 87.4 (4) | C30—C31—C35—N6 | 179.6 (4) |
Cl4—Cd2—N7—C37 | −76.8 (4) | C32—C31—C35—C36 | 179.6 (5) |
Cl3—Cd2—N7—C37 | 145.1 (4) | C30—C31—C35—C36 | −0.5 (7) |
N8—Cd2—N7—C48 | 1.4 (3) | C25—N5—C36—C28 | −0.8 (6) |
N6—Cd2—N7—C48 | −160.3 (3) | Cd2—N5—C36—C28 | −178.3 (3) |
N5—Cd2—N7—C48 | −90.9 (3) | C25—N5—C36—C35 | 178.8 (4) |
Cl4—Cd2—N7—C48 | 104.8 (3) | Cd2—N5—C36—C35 | 1.3 (5) |
Cl3—Cd2—N7—C48 | −33.2 (5) | C27—C28—C36—N5 | −0.2 (6) |
N6—Cd2—N8—C46 | −142.9 (4) | C29—C28—C36—N5 | −178.4 (4) |
N5—Cd2—N8—C46 | −98.0 (4) | C27—C28—C36—C35 | −179.8 (4) |
Cl4—Cd2—N8—C46 | 91.1 (4) | C29—C28—C36—C35 | 2.0 (6) |
N7—Cd2—N8—C46 | −179.7 (4) | N6—C35—C36—N5 | −0.8 (6) |
Cl3—Cd2—N8—C46 | −12.8 (4) | C31—C35—C36—N5 | 179.3 (4) |
N6—Cd2—N8—C47 | 35.3 (4) | N6—C35—C36—C28 | 178.8 (4) |
N5—Cd2—N8—C47 | 80.2 (3) | C31—C35—C36—C28 | −1.0 (6) |
Cl4—Cd2—N8—C47 | −90.7 (3) | C48—N7—C37—C38 | −0.3 (8) |
N7—Cd2—N8—C47 | −1.6 (3) | Cd2—N7—C37—C38 | −178.6 (4) |
Cl3—Cd2—N8—C47 | 165.4 (3) | N7—C37—C38—C39 | 1.1 (10) |
C12—N1—C1—C2 | 0.4 (9) | C37—C38—C39—C40 | −1.7 (10) |
Cd1—N1—C1—C2 | 176.5 (5) | C38—C39—C40—C48 | 1.5 (9) |
N1—C1—C2—C3 | −0.3 (11) | C38—C39—C40—C41 | −178.2 (6) |
C1—C2—C3—C4 | 0.5 (11) | C48—C40—C41—C42 | 0.1 (9) |
C2—C3—C4—C12 | −0.7 (10) | C39—C40—C41—C42 | 179.8 (6) |
C2—C3—C4—C5 | 178.7 (6) | C40—C41—C42—C43 | 1.4 (9) |
C3—C4—C5—C6 | −178.6 (6) | C41—C42—C43—C44 | 178.2 (5) |
C12—C4—C5—C6 | 0.8 (9) | C41—C42—C43—C47 | −1.8 (8) |
C4—C5—C6—C7 | −1.2 (10) | C47—C43—C44—C45 | −1.0 (7) |
C5—C6—C7—C8 | −179.9 (6) | C42—C43—C44—C45 | 179.0 (5) |
C5—C6—C7—C11 | −0.1 (9) | C43—C44—C45—C46 | 0.1 (8) |
C11—C7—C8—C9 | −1.3 (8) | C47—N8—C46—C45 | −0.1 (7) |
C6—C7—C8—C9 | 178.4 (5) | Cd2—N8—C46—C45 | 178.1 (4) |
C7—C8—C9—C10 | 1.4 (8) | C44—C45—C46—N8 | 0.5 (9) |
C11—N2—C10—C9 | 0.1 (7) | C46—N8—C47—C43 | −0.9 (6) |
Cd1—N2—C10—C9 | −179.8 (4) | Cd2—N8—C47—C43 | −179.1 (3) |
C8—C9—C10—N2 | −0.8 (8) | C46—N8—C47—C48 | 179.8 (4) |
C10—N2—C11—C7 | 0.0 (6) | Cd2—N8—C47—C48 | 1.6 (5) |
Cd1—N2—C11—C7 | 179.9 (3) | C44—C43—C47—N8 | 1.4 (7) |
C10—N2—C11—C12 | 179.0 (4) | C42—C43—C47—N8 | −178.5 (4) |
Cd1—N2—C11—C12 | −1.0 (5) | C44—C43—C47—C48 | −179.3 (4) |
C8—C7—C11—N2 | 0.6 (7) | C42—C43—C47—C48 | 0.8 (7) |
C6—C7—C11—N2 | −179.2 (4) | C37—N7—C48—C40 | 0.1 (7) |
C8—C7—C11—C12 | −178.5 (4) | Cd2—N7—C48—C40 | 178.6 (4) |
C6—C7—C11—C12 | 1.8 (7) | C37—N7—C48—C47 | −179.7 (5) |
C1—N1—C12—C4 | −0.6 (7) | Cd2—N7—C48—C47 | −1.2 (5) |
Cd1—N1—C12—C4 | −177.2 (4) | C39—C40—C48—N7 | −0.7 (8) |
C1—N1—C12—C11 | 179.8 (5) | C41—C40—C48—N7 | 179.0 (5) |
Cd1—N1—C12—C11 | 3.3 (5) | C39—C40—C48—C47 | 179.2 (5) |
C3—C4—C12—N1 | 0.8 (8) | C41—C40—C48—C47 | −1.2 (7) |
C5—C4—C12—N1 | −178.7 (5) | N8—C47—C48—N7 | −0.1 (6) |
C3—C4—C12—C11 | −179.7 (5) | C43—C47—C48—N7 | −179.5 (4) |
C5—C4—C12—C11 | 0.9 (8) | N8—C47—C48—C40 | −179.9 (4) |
N2—C11—C12—N1 | −1.7 (6) | C43—C47—C48—C40 | 0.7 (7) |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
O1—H1A···Cl3i | 0.86 (10) | 2.79 (14) | 3.230 (8) | 113 (10) |
O1—H1B···Cl4ii | 0.85 (13) | 2.28 (13) | 3.075 (8) | 154 (11) |
Symmetry codes: (i) −x+1, −y, −z+1; (ii) x−1, y, z. |