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The title compound, [CdCl2(C12H8N2)2]·0.5H2O, 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

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536807010793/cv2204sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536807010793/cv2204Isup2.hkl
Contains datablock I

CCDC reference: 642957

Key indicators

  • Single-crystal X-ray study
  • T = 294 K
  • Mean [sigma](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

Computing details top

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]·0.5H2OF(000) = 2200
Mr = 552.72Dx = 1.648 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybcCell parameters from 5551 reflections
a = 15.604 (2) Åθ = 2.4–26.4°
b = 17.189 (3) ŵ = 1.24 mm1
c = 17.640 (3) ÅT = 294 K
β = 109.671 (3)°Block, colourless
V = 4455.0 (12) Å30.22 × 0.20 × 0.12 mm
Z = 8
Data collection top
Enraf–Nonius CAD-4
diffractometer
Rint = 0.048
Radiation source: fine-focus sealed tubeθmax = 26.4°, θmin = 1.4°
Graphite monochromatorh = 1918
ω scansk = 1721
24803 measured reflectionsl = 2221
9093 independent reflections3 standard reflections every 100 reflections
5149 reflections with I > 2σ(I) intensity decay: none
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.036Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.085H 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 parametersΔρmax = 0.62 e Å3
9 restraintsΔρmin = 0.62 e Å3
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
xyzUiso*/Ueq
Cd10.43983 (2)0.275969 (19)0.318914 (18)0.03693 (10)
Cd20.93250 (2)0.22776 (2)0.560251 (18)0.03887 (10)
Cl10.30454 (9)0.35743 (7)0.31815 (7)0.0476 (3)
Cl20.56743 (10)0.36965 (8)0.33509 (9)0.0640 (4)
Cl30.79455 (11)0.14529 (8)0.55100 (8)0.0646 (4)
Cl41.05208 (13)0.12992 (10)0.57294 (11)0.1039 (6)
N10.3567 (3)0.1575 (2)0.3372 (2)0.0433 (10)
N20.4955 (2)0.2305 (2)0.4530 (2)0.0389 (9)
N30.3779 (3)0.25114 (19)0.1794 (2)0.0392 (10)
N40.5224 (2)0.17044 (19)0.2824 (2)0.0349 (9)
N50.8443 (2)0.33487 (19)0.5841 (2)0.0365 (9)
N60.9958 (3)0.2737 (2)0.6954 (2)0.0426 (9)
N71.0179 (3)0.3352 (2)0.5250 (2)0.0470 (10)
N80.8754 (3)0.2560 (2)0.4210 (2)0.0392 (10)
C10.2905 (4)0.1219 (3)0.2807 (3)0.0699 (18)
H10.26970.14340.22940.084*
C20.2510 (5)0.0541 (4)0.2948 (4)0.096 (2)
H20.20430.03070.25360.115*
C30.2811 (5)0.0219 (3)0.3694 (4)0.088 (2)
H30.25520.02400.37940.106*
C40.3508 (4)0.0576 (3)0.4313 (3)0.0577 (15)
C50.3849 (5)0.0283 (3)0.5116 (4)0.0757 (18)
H50.36100.01760.52420.091*
C60.4507 (4)0.0656 (3)0.5693 (4)0.0727 (18)
H60.47080.04560.62130.087*
C70.4903 (4)0.1352 (3)0.5522 (3)0.0502 (13)
C80.5589 (4)0.1762 (3)0.6097 (3)0.0592 (15)
H80.58010.15890.66280.071*
C90.5952 (4)0.2412 (3)0.5890 (3)0.0601 (15)
H90.64190.26820.62680.072*
C100.5606 (3)0.2665 (3)0.5094 (3)0.0488 (12)
H100.58490.31140.49550.059*
C110.4595 (3)0.1649 (3)0.4731 (3)0.0380 (11)
C120.3876 (3)0.1262 (3)0.4120 (3)0.0416 (11)
C130.3100 (3)0.2909 (3)0.1292 (3)0.0516 (13)
H130.28570.33210.14960.062*
C140.2730 (4)0.2744 (3)0.0478 (3)0.0675 (16)
H140.22620.30470.01410.081*
C150.3070 (4)0.2124 (3)0.0181 (3)0.0598 (15)
H150.28280.20010.03640.072*
C160.3777 (3)0.1675 (3)0.0691 (3)0.0429 (12)
C170.4145 (4)0.1018 (3)0.0424 (3)0.0533 (14)
H170.39220.08790.01170.064*
C180.4810 (4)0.0592 (3)0.0938 (3)0.0509 (14)
H180.50240.01520.07520.061*
C190.5192 (3)0.0803 (2)0.1761 (3)0.0390 (11)
C200.5907 (3)0.0389 (3)0.2325 (3)0.0460 (13)
H200.61310.00620.21680.055*
C210.6269 (3)0.0644 (3)0.3092 (3)0.0459 (12)
H210.67540.03820.34600.055*
C220.5906 (3)0.1304 (3)0.3322 (3)0.0417 (12)
H220.61550.14730.38520.050*
C230.4863 (3)0.1461 (2)0.2046 (3)0.0332 (10)
C240.4127 (3)0.1899 (2)0.1508 (3)0.0338 (10)
C250.7700 (3)0.3631 (3)0.5308 (3)0.0421 (12)
H250.75020.34140.47950.051*
C260.7195 (3)0.4234 (3)0.5469 (3)0.0509 (13)
H260.66750.44170.50730.061*
C270.7481 (3)0.4550 (3)0.6219 (3)0.0524 (14)
H270.71570.49590.63380.063*
C280.8261 (3)0.4263 (3)0.6813 (3)0.0446 (12)
C290.8606 (4)0.4574 (3)0.7609 (3)0.0584 (15)
H290.83030.49850.77500.070*
C300.9350 (4)0.4287 (3)0.8150 (3)0.0623 (16)
H300.95620.45010.86640.075*
C310.9839 (4)0.3646 (3)0.7954 (3)0.0542 (14)
C321.0610 (4)0.3323 (4)0.8506 (3)0.0752 (18)
H321.08330.35120.90300.090*
C331.1039 (4)0.2726 (4)0.8275 (3)0.0803 (18)
H331.15620.25080.86380.096*
C341.0688 (4)0.2444 (3)0.7487 (3)0.0559 (15)
H341.09830.20320.73360.067*
C350.9527 (3)0.3337 (2)0.7178 (3)0.0393 (11)
C360.8727 (3)0.3652 (2)0.6590 (3)0.0366 (11)
C371.0864 (4)0.3736 (3)0.5750 (3)0.0676 (17)
H371.10670.35940.62900.081*
C381.1301 (4)0.4344 (4)0.5515 (4)0.084 (2)
H381.17920.45960.58870.101*
C391.1000 (5)0.4565 (4)0.4732 (4)0.084 (2)
H391.12760.49810.45660.101*
C401.0274 (4)0.4169 (3)0.4167 (3)0.0580 (14)
C410.9943 (4)0.4355 (3)0.3337 (3)0.0693 (17)
H411.02120.47590.31480.083*
C420.9248 (4)0.3959 (3)0.2816 (3)0.0586 (15)
H420.90500.40840.22710.070*
C430.8814 (3)0.3348 (3)0.3099 (3)0.0451 (12)
C440.8076 (4)0.2934 (3)0.2588 (3)0.0544 (14)
H440.78400.30560.20430.065*
C450.7707 (4)0.2354 (3)0.2895 (3)0.0609 (15)
H450.72150.20730.25620.073*
C460.8066 (3)0.2182 (3)0.3708 (3)0.0512 (13)
H460.78070.17780.39080.061*
C470.9128 (3)0.3143 (2)0.3917 (3)0.0355 (10)
C480.9884 (3)0.3562 (2)0.4469 (3)0.0401 (11)
O10.1842 (5)0.0151 (4)0.5364 (6)0.170 (3)
H1B0.156 (7)0.041 (8)0.562 (8)1.6 (6)*
H1A0.146 (6)0.005 (9)0.494 (6)0.43 (12)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cd10.0466 (2)0.03301 (18)0.02953 (19)0.00076 (17)0.01062 (16)0.00115 (15)
Cd20.0479 (2)0.03653 (18)0.0328 (2)0.00138 (18)0.01434 (17)0.00034 (16)
Cl10.0584 (8)0.0412 (7)0.0468 (7)0.0073 (6)0.0225 (6)0.0006 (5)
Cl20.0677 (10)0.0553 (8)0.0672 (10)0.0190 (7)0.0203 (8)0.0039 (7)
Cl30.0882 (11)0.0569 (9)0.0575 (9)0.0287 (8)0.0359 (9)0.0056 (7)
Cl40.1157 (16)0.0934 (13)0.1031 (14)0.0605 (12)0.0375 (13)0.0006 (11)
N10.048 (3)0.044 (2)0.033 (2)0.004 (2)0.006 (2)0.0066 (18)
N20.040 (2)0.042 (2)0.034 (2)0.000 (2)0.0123 (19)0.0019 (19)
N30.046 (3)0.043 (2)0.027 (2)0.0095 (17)0.010 (2)0.0034 (15)
N40.039 (2)0.035 (2)0.030 (2)0.0012 (17)0.0113 (19)0.0011 (16)
N50.035 (2)0.033 (2)0.038 (2)0.0004 (17)0.0071 (19)0.0024 (17)
N60.042 (2)0.051 (2)0.031 (2)0.009 (2)0.0078 (19)0.0063 (19)
N70.044 (3)0.059 (3)0.037 (2)0.015 (2)0.013 (2)0.005 (2)
N80.043 (3)0.045 (2)0.030 (2)0.0073 (17)0.013 (2)0.0004 (16)
C10.075 (4)0.074 (4)0.046 (3)0.033 (3)0.001 (3)0.009 (3)
C20.108 (6)0.095 (5)0.060 (4)0.066 (4)0.002 (4)0.010 (4)
C30.117 (6)0.063 (4)0.078 (5)0.052 (4)0.026 (4)0.009 (3)
C40.075 (4)0.047 (3)0.051 (3)0.015 (3)0.020 (3)0.012 (3)
C50.101 (5)0.060 (4)0.067 (4)0.018 (4)0.030 (4)0.023 (3)
C60.085 (5)0.078 (4)0.053 (4)0.002 (4)0.021 (4)0.029 (3)
C70.053 (3)0.059 (3)0.037 (3)0.004 (3)0.013 (3)0.008 (2)
C80.057 (4)0.086 (4)0.030 (3)0.011 (3)0.009 (3)0.008 (3)
C90.048 (3)0.082 (4)0.041 (3)0.001 (3)0.003 (3)0.004 (3)
C100.042 (3)0.060 (3)0.037 (3)0.002 (3)0.005 (2)0.005 (3)
C110.039 (3)0.043 (3)0.033 (3)0.005 (2)0.014 (2)0.006 (2)
C120.041 (3)0.042 (3)0.042 (3)0.004 (2)0.014 (2)0.005 (2)
C130.056 (3)0.056 (3)0.038 (3)0.019 (3)0.011 (3)0.004 (2)
C140.067 (4)0.086 (4)0.039 (3)0.031 (4)0.003 (3)0.007 (3)
C150.066 (4)0.077 (4)0.027 (3)0.008 (3)0.004 (3)0.003 (3)
C160.048 (3)0.046 (3)0.033 (3)0.005 (2)0.011 (2)0.002 (2)
C170.073 (4)0.049 (3)0.039 (3)0.005 (3)0.019 (3)0.010 (2)
C180.074 (4)0.038 (3)0.044 (3)0.004 (3)0.024 (3)0.014 (2)
C190.053 (3)0.027 (2)0.042 (3)0.003 (2)0.021 (3)0.001 (2)
C200.056 (3)0.031 (3)0.060 (4)0.007 (2)0.031 (3)0.005 (2)
C210.045 (3)0.048 (3)0.046 (3)0.012 (2)0.017 (3)0.013 (2)
C220.039 (3)0.052 (3)0.032 (3)0.001 (2)0.010 (2)0.004 (2)
C230.039 (3)0.031 (2)0.032 (3)0.004 (2)0.016 (2)0.0021 (19)
C240.036 (3)0.033 (2)0.031 (3)0.000 (2)0.010 (2)0.0002 (19)
C250.039 (3)0.037 (3)0.048 (3)0.001 (2)0.012 (3)0.003 (2)
C260.037 (3)0.042 (3)0.065 (4)0.003 (2)0.006 (3)0.000 (3)
C270.049 (3)0.036 (3)0.078 (4)0.007 (2)0.030 (3)0.005 (3)
C280.047 (3)0.039 (3)0.050 (3)0.003 (2)0.020 (3)0.003 (2)
C290.073 (4)0.052 (3)0.058 (4)0.006 (3)0.032 (3)0.011 (3)
C300.081 (5)0.064 (4)0.043 (4)0.001 (3)0.023 (3)0.018 (3)
C310.061 (4)0.060 (3)0.040 (3)0.001 (3)0.016 (3)0.003 (3)
C320.079 (5)0.099 (5)0.038 (3)0.012 (4)0.007 (3)0.011 (3)
C330.067 (4)0.111 (5)0.044 (4)0.025 (4)0.005 (3)0.005 (4)
C340.055 (4)0.065 (4)0.046 (3)0.017 (3)0.015 (3)0.004 (2)
C350.045 (3)0.039 (3)0.037 (3)0.001 (2)0.018 (2)0.000 (2)
C360.039 (3)0.032 (2)0.040 (3)0.001 (2)0.015 (2)0.000 (2)
C370.067 (4)0.085 (4)0.047 (4)0.030 (3)0.014 (3)0.004 (3)
C380.074 (5)0.098 (5)0.074 (5)0.049 (4)0.016 (4)0.016 (4)
C390.099 (5)0.089 (5)0.063 (4)0.052 (4)0.025 (4)0.001 (4)
C400.062 (4)0.060 (3)0.055 (4)0.019 (3)0.024 (3)0.003 (3)
C410.085 (5)0.068 (4)0.060 (4)0.028 (3)0.031 (4)0.011 (3)
C420.069 (4)0.065 (4)0.039 (3)0.004 (3)0.015 (3)0.014 (3)
C430.051 (3)0.045 (3)0.043 (3)0.001 (2)0.021 (3)0.004 (2)
C440.061 (4)0.068 (4)0.032 (3)0.007 (3)0.012 (3)0.006 (2)
C450.059 (4)0.083 (4)0.035 (3)0.023 (3)0.009 (3)0.001 (3)
C460.058 (3)0.064 (3)0.032 (3)0.022 (3)0.016 (3)0.000 (2)
C470.038 (3)0.035 (2)0.034 (3)0.001 (2)0.014 (2)0.002 (2)
C480.041 (3)0.040 (3)0.043 (3)0.006 (2)0.018 (2)0.003 (2)
O10.130 (5)0.170 (5)0.210 (6)0.021 (4)0.057 (5)0.065 (5)
Geometric parameters (Å, º) top
Cd1—N32.360 (4)C16—C171.418 (6)
Cd1—N22.362 (4)C17—C181.342 (7)
Cd1—N42.434 (3)C17—H170.9300
Cd1—N12.494 (4)C18—C191.418 (6)
Cd1—Cl22.5013 (14)C18—H180.9300
Cd1—Cl12.5293 (13)C19—C231.403 (5)
Cd2—N82.364 (4)C19—C201.412 (6)
Cd2—N62.386 (4)C20—C211.352 (6)
Cd2—N52.419 (3)C20—H200.9300
Cd2—Cl42.4657 (16)C21—C221.388 (6)
Cd2—N72.475 (4)C21—H210.9300
Cd2—Cl32.5364 (14)C22—H220.9300
N1—C11.319 (6)C23—C241.434 (6)
N1—C121.354 (5)C25—C261.389 (6)
N2—C101.312 (5)C25—H250.9300
N2—C111.359 (5)C26—C271.359 (6)
N3—C131.319 (5)C26—H260.9300
N3—C241.357 (5)C27—C281.402 (7)
N4—C221.323 (5)C27—H270.9300
N4—C231.362 (5)C28—C361.406 (6)
N5—C251.315 (5)C28—C291.426 (7)
N5—C361.349 (5)C29—C301.325 (7)
N6—C341.310 (6)C29—H290.9300
N6—C351.361 (5)C30—C311.445 (7)
N7—C371.312 (6)C30—H300.9300
N7—C481.349 (5)C31—C321.384 (7)
N8—C461.311 (5)C31—C351.396 (6)
N8—C471.348 (5)C32—C331.361 (7)
C1—C21.380 (7)C32—H320.9300
C1—H10.9300C33—C341.398 (7)
C2—C31.357 (8)C33—H330.9300
C2—H20.9300C34—H340.9300
C3—C41.397 (7)C35—C361.433 (6)
C3—H30.9300C37—C381.386 (7)
C4—C121.402 (6)C37—H370.9300
C4—C51.427 (7)C38—C391.354 (8)
C5—C61.341 (8)C38—H380.9300
C5—H50.9300C39—C401.407 (7)
C6—C71.425 (7)C39—H390.9300
C6—H60.9300C40—C481.400 (6)
C7—C81.393 (7)C40—C411.414 (7)
C7—C111.411 (6)C41—C421.347 (7)
C8—C91.358 (7)C41—H410.9300
C8—H80.9300C42—C431.427 (6)
C9—C101.392 (6)C42—H420.9300
C9—H90.9300C43—C441.396 (6)
C10—H100.9300C43—C471.404 (6)
C11—C121.431 (6)C44—C451.352 (6)
C13—C141.385 (6)C44—H440.9300
C13—H130.9300C45—C461.385 (6)
C14—C151.371 (7)C45—H450.9300
C14—H140.9300C46—H460.9300
C15—C161.398 (6)C47—C481.444 (6)
C15—H150.9300O1—H1B0.85 (13)
C16—C241.412 (6)O1—H1A0.86 (10)
N3—Cd1—N2150.23 (12)C15—C16—C17123.1 (5)
N3—Cd1—N469.93 (12)C24—C16—C17119.7 (4)
N2—Cd1—N488.25 (12)C18—C17—C16121.2 (5)
N3—Cd1—N186.52 (12)C18—C17—H17119.4
N2—Cd1—N168.41 (13)C16—C17—H17119.4
N4—Cd1—N176.74 (12)C17—C18—C19121.0 (5)
N3—Cd1—Cl2105.44 (10)C17—C18—H18119.5
N2—Cd1—Cl295.06 (10)C19—C18—H18119.5
N4—Cd1—Cl292.19 (9)C23—C19—C20116.8 (4)
N1—Cd1—Cl2160.05 (10)C23—C19—C18119.6 (4)
N3—Cd1—Cl192.66 (10)C20—C19—C18123.6 (4)
N2—Cd1—Cl1102.33 (9)C21—C20—C19120.5 (4)
N4—Cd1—Cl1157.87 (9)C21—C20—H20119.8
N1—Cd1—Cl189.02 (10)C19—C20—H20119.8
Cl2—Cd1—Cl1105.97 (5)C20—C21—C22118.9 (4)
N8—Cd2—N6148.68 (13)C20—C21—H21120.6
N8—Cd2—N589.26 (12)C22—C21—H21120.6
N6—Cd2—N569.06 (13)N4—C22—C21123.2 (4)
N8—Cd2—Cl4104.08 (10)N4—C22—H22118.4
N6—Cd2—Cl495.11 (10)C21—C22—H22118.4
N5—Cd2—Cl4163.93 (10)N4—C23—C19122.1 (4)
N8—Cd2—N768.45 (13)N4—C23—C24118.3 (4)
N6—Cd2—N785.81 (13)C19—C23—C24119.6 (4)
N5—Cd2—N782.06 (12)N3—C24—C16121.7 (4)
Cl4—Cd2—N794.39 (11)N3—C24—C23119.5 (4)
N8—Cd2—Cl391.90 (10)C16—C24—C23118.8 (4)
N6—Cd2—Cl3107.83 (10)N5—C25—C26123.6 (5)
N5—Cd2—Cl385.21 (9)N5—C25—H25118.2
Cl4—Cd2—Cl3102.98 (6)C26—C25—H25118.2
N7—Cd2—Cl3156.59 (10)C27—C26—C25118.4 (5)
C1—N1—C12118.9 (4)C27—C26—H26120.8
C1—N1—Cd1126.1 (3)C25—C26—H26120.8
C12—N1—Cd1114.9 (3)C26—C27—C28120.3 (4)
C10—N2—C11118.4 (4)C26—C27—H27119.9
C10—N2—Cd1122.2 (3)C28—C27—H27119.9
C11—N2—Cd1119.3 (3)C27—C28—C36117.0 (4)
C13—N3—C24118.9 (4)C27—C28—C29123.3 (5)
C13—N3—Cd1124.1 (3)C36—C28—C29119.7 (5)
C24—N3—Cd1117.0 (3)C30—C29—C28121.2 (5)
C22—N4—C23118.5 (4)C30—C29—H29119.4
C22—N4—Cd1126.3 (3)C28—C29—H29119.4
C23—N4—Cd1114.8 (3)C29—C30—C31121.1 (5)
C25—N5—C36118.5 (4)C29—C30—H30119.5
C25—N5—Cd2124.9 (3)C31—C30—H30119.5
C36—N5—Cd2116.5 (3)C32—C31—C35118.1 (5)
C34—N6—C35118.6 (4)C32—C31—C30122.8 (5)
C34—N6—Cd2123.9 (3)C35—C31—C30119.1 (5)
C35—N6—Cd2117.5 (3)C33—C32—C31119.4 (5)
C37—N7—C48118.1 (4)C33—C32—H32120.3
C37—N7—Cd2126.4 (4)C31—C32—H32120.3
C48—N7—Cd2115.5 (3)C32—C33—C34119.4 (5)
C46—N8—C47118.1 (4)C32—C33—H33120.3
C46—N8—Cd2122.5 (3)C34—C33—H33120.3
C47—N8—Cd2119.4 (3)N6—C34—C33122.4 (5)
N1—C1—C2122.6 (5)N6—C34—H34118.8
N1—C1—H1118.7C33—C34—H34118.8
C2—C1—H1118.7N6—C35—C31122.0 (4)
C3—C2—C1119.3 (6)N6—C35—C36118.2 (4)
C3—C2—H2120.4C31—C35—C36119.8 (4)
C1—C2—H2120.4N5—C36—C28122.2 (4)
C2—C3—C4120.2 (5)N5—C36—C35118.7 (4)
C2—C3—H3119.9C28—C36—C35119.1 (4)
C4—C3—H3119.9N7—C37—C38123.4 (5)
C3—C4—C12117.0 (5)N7—C37—H37118.3
C3—C4—C5123.6 (5)C38—C37—H37118.3
C12—C4—C5119.4 (5)C39—C38—C37118.7 (6)
C6—C5—C4121.3 (5)C39—C38—H38120.7
C6—C5—H5119.4C37—C38—H38120.7
C4—C5—H5119.4C38—C39—C40120.5 (5)
C5—C6—C7121.1 (5)C38—C39—H39119.8
C5—C6—H6119.4C40—C39—H39119.8
C7—C6—H6119.4C48—C40—C39116.1 (5)
C8—C7—C11117.4 (5)C48—C40—C41120.5 (5)
C8—C7—C6123.6 (5)C39—C40—C41123.4 (5)
C11—C7—C6119.1 (5)C42—C41—C40121.5 (5)
C9—C8—C7120.5 (5)C42—C41—H41119.2
C9—C8—H8119.7C40—C41—H41119.2
C7—C8—H8119.7C41—C42—C43120.0 (5)
C8—C9—C10118.2 (5)C41—C42—H42120.0
C8—C9—H9120.9C43—C42—H42120.0
C10—C9—H9120.9C44—C43—C47117.5 (4)
N2—C10—C9123.8 (5)C44—C43—C42122.3 (5)
N2—C10—H10118.1C47—C43—C42120.2 (5)
C9—C10—H10118.1C45—C44—C43119.2 (5)
N2—C11—C7121.6 (4)C45—C44—H44120.4
N2—C11—C12118.6 (4)C43—C44—H44120.4
C7—C11—C12119.7 (4)C44—C45—C46119.6 (5)
N1—C12—C4122.0 (4)C44—C45—H45120.2
N1—C12—C11118.7 (4)C46—C45—H45120.2
C4—C12—C11119.3 (4)N8—C46—C45123.2 (5)
N3—C13—C14123.4 (5)N8—C46—H46118.4
N3—C13—H13118.3C45—C46—H46118.4
C14—C13—H13118.3N8—C47—C43122.4 (4)
C15—C14—C13118.5 (5)N8—C47—C48118.3 (4)
C15—C14—H14120.8C43—C47—C48119.4 (4)
C13—C14—H14120.8N7—C48—C40123.2 (5)
C14—C15—C16120.4 (5)N7—C48—C47118.4 (4)
C14—C15—H15119.8C40—C48—C47118.5 (4)
C16—C15—H15119.8H1B—O1—H1A110 (12)
C15—C16—C24117.2 (4)
N3—Cd1—N1—C115.3 (4)C7—C11—C12—N1177.4 (4)
N2—Cd1—N1—C1178.9 (5)N2—C11—C12—C4178.8 (4)
N4—Cd1—N1—C185.5 (4)C7—C11—C12—C42.2 (7)
Cl2—Cd1—N1—C1143.2 (4)C24—N3—C13—C141.3 (7)
Cl1—Cd1—N1—C177.4 (4)Cd1—N3—C13—C14178.4 (4)
N3—Cd1—N1—C12160.9 (3)N3—C13—C14—C151.8 (9)
N2—Cd1—N1—C122.7 (3)C13—C14—C15—C160.4 (9)
N4—Cd1—N1—C1290.7 (3)C14—C15—C16—C241.2 (8)
Cl2—Cd1—N1—C1233.0 (5)C14—C15—C16—C17178.7 (5)
Cl1—Cd1—N1—C12106.4 (3)C15—C16—C17—C18178.5 (5)
N3—Cd1—N2—C10147.3 (4)C24—C16—C17—C181.5 (7)
N4—Cd1—N2—C10105.4 (4)C16—C17—C18—C192.5 (8)
N1—Cd1—N2—C10178.2 (4)C17—C18—C19—C230.7 (7)
Cl2—Cd1—N2—C1013.4 (4)C17—C18—C19—C20178.3 (5)
Cl1—Cd1—N2—C1094.2 (4)C23—C19—C20—C212.3 (6)
N3—Cd1—N2—C1132.7 (4)C18—C19—C20—C21176.7 (4)
N4—Cd1—N2—C1174.5 (3)C19—C20—C21—C222.1 (7)
N1—Cd1—N2—C111.9 (3)C23—N4—C22—C210.4 (6)
Cl2—Cd1—N2—C11166.6 (3)Cd1—N4—C22—C21171.3 (3)
Cl1—Cd1—N2—C1185.9 (3)C20—C21—C22—N40.6 (7)
N2—Cd1—N3—C13136.5 (4)C22—N4—C23—C190.1 (6)
N4—Cd1—N3—C13178.3 (4)Cd1—N4—C23—C19172.6 (3)
N1—Cd1—N3—C13104.6 (4)C22—N4—C23—C24179.7 (4)
Cl2—Cd1—N3—C1391.6 (4)Cd1—N4—C23—C247.6 (5)
Cl1—Cd1—N3—C1315.7 (4)C20—C19—C23—N41.2 (6)
N2—Cd1—N3—C2440.6 (4)C18—C19—C23—N4177.9 (4)
N4—Cd1—N3—C244.6 (3)C20—C19—C23—C24178.9 (4)
N1—Cd1—N3—C2472.5 (3)C18—C19—C23—C242.0 (6)
Cl2—Cd1—N3—C2491.2 (3)C13—N3—C24—C160.4 (6)
Cl1—Cd1—N3—C24161.4 (3)Cd1—N3—C24—C16176.9 (3)
N3—Cd1—N4—C22178.4 (4)C13—N3—C24—C23179.9 (4)
N2—Cd1—N4—C2219.0 (4)Cd1—N3—C24—C232.6 (5)
N1—Cd1—N4—C2287.2 (4)C15—C16—C24—N31.7 (7)
Cl2—Cd1—N4—C2276.0 (3)C17—C16—C24—N3178.2 (4)
Cl1—Cd1—N4—C22138.5 (3)C15—C16—C24—C23178.9 (4)
N3—Cd1—N4—C236.4 (3)C17—C16—C24—C231.2 (6)
N2—Cd1—N4—C23153.0 (3)N4—C23—C24—N33.6 (6)
N1—Cd1—N4—C2384.8 (3)C19—C23—C24—N3176.6 (4)
Cl2—Cd1—N4—C23112.0 (3)N4—C23—C24—C16176.9 (4)
Cl1—Cd1—N4—C2333.5 (4)C19—C23—C24—C162.9 (6)
N8—Cd2—N5—C2524.8 (4)C36—N5—C25—C261.0 (7)
N6—Cd2—N5—C25178.3 (4)Cd2—N5—C25—C26178.3 (3)
Cl4—Cd2—N5—C25171.3 (3)N5—C25—C26—C270.2 (7)
N7—Cd2—N5—C2593.1 (4)C25—C26—C27—C280.8 (7)
Cl3—Cd2—N5—C2567.2 (3)C26—C27—C28—C361.0 (7)
N8—Cd2—N5—C36157.9 (3)C26—C27—C28—C29179.1 (5)
N6—Cd2—N5—C361.0 (3)C27—C28—C29—C30179.5 (5)
Cl4—Cd2—N5—C3611.4 (5)C36—C28—C29—C301.4 (8)
N7—Cd2—N5—C3689.5 (3)C28—C29—C30—C310.2 (8)
Cl3—Cd2—N5—C36110.2 (3)C29—C30—C31—C32179.0 (6)
N8—Cd2—N6—C34130.7 (4)C29—C30—C31—C351.1 (8)
N5—Cd2—N6—C34179.8 (4)C35—C31—C32—C330.6 (9)
Cl4—Cd2—N6—C342.7 (4)C30—C31—C32—C33179.3 (6)
N7—Cd2—N6—C3496.7 (4)C31—C32—C33—C340.7 (10)
Cl3—Cd2—N6—C34102.7 (4)C35—N6—C34—C330.2 (8)
N8—Cd2—N6—C3549.6 (4)Cd2—N6—C34—C33179.8 (4)
N5—Cd2—N6—C350.6 (3)C32—C33—C34—N60.5 (9)
Cl4—Cd2—N6—C35177.7 (3)C34—N6—C35—C310.0 (7)
N7—Cd2—N6—C3583.6 (3)Cd2—N6—C35—C31179.7 (3)
Cl3—Cd2—N6—C3576.9 (3)C34—N6—C35—C36179.8 (4)
N8—Cd2—N7—C37179.8 (5)Cd2—N6—C35—C360.1 (5)
N6—Cd2—N7—C3718.0 (4)C32—C31—C35—N60.2 (7)
N5—Cd2—N7—C3787.4 (4)C30—C31—C35—N6179.6 (4)
Cl4—Cd2—N7—C3776.8 (4)C32—C31—C35—C36179.6 (5)
Cl3—Cd2—N7—C37145.1 (4)C30—C31—C35—C360.5 (7)
N8—Cd2—N7—C481.4 (3)C25—N5—C36—C280.8 (6)
N6—Cd2—N7—C48160.3 (3)Cd2—N5—C36—C28178.3 (3)
N5—Cd2—N7—C4890.9 (3)C25—N5—C36—C35178.8 (4)
Cl4—Cd2—N7—C48104.8 (3)Cd2—N5—C36—C351.3 (5)
Cl3—Cd2—N7—C4833.2 (5)C27—C28—C36—N50.2 (6)
N6—Cd2—N8—C46142.9 (4)C29—C28—C36—N5178.4 (4)
N5—Cd2—N8—C4698.0 (4)C27—C28—C36—C35179.8 (4)
Cl4—Cd2—N8—C4691.1 (4)C29—C28—C36—C352.0 (6)
N7—Cd2—N8—C46179.7 (4)N6—C35—C36—N50.8 (6)
Cl3—Cd2—N8—C4612.8 (4)C31—C35—C36—N5179.3 (4)
N6—Cd2—N8—C4735.3 (4)N6—C35—C36—C28178.8 (4)
N5—Cd2—N8—C4780.2 (3)C31—C35—C36—C281.0 (6)
Cl4—Cd2—N8—C4790.7 (3)C48—N7—C37—C380.3 (8)
N7—Cd2—N8—C471.6 (3)Cd2—N7—C37—C38178.6 (4)
Cl3—Cd2—N8—C47165.4 (3)N7—C37—C38—C391.1 (10)
C12—N1—C1—C20.4 (9)C37—C38—C39—C401.7 (10)
Cd1—N1—C1—C2176.5 (5)C38—C39—C40—C481.5 (9)
N1—C1—C2—C30.3 (11)C38—C39—C40—C41178.2 (6)
C1—C2—C3—C40.5 (11)C48—C40—C41—C420.1 (9)
C2—C3—C4—C120.7 (10)C39—C40—C41—C42179.8 (6)
C2—C3—C4—C5178.7 (6)C40—C41—C42—C431.4 (9)
C3—C4—C5—C6178.6 (6)C41—C42—C43—C44178.2 (5)
C12—C4—C5—C60.8 (9)C41—C42—C43—C471.8 (8)
C4—C5—C6—C71.2 (10)C47—C43—C44—C451.0 (7)
C5—C6—C7—C8179.9 (6)C42—C43—C44—C45179.0 (5)
C5—C6—C7—C110.1 (9)C43—C44—C45—C460.1 (8)
C11—C7—C8—C91.3 (8)C47—N8—C46—C450.1 (7)
C6—C7—C8—C9178.4 (5)Cd2—N8—C46—C45178.1 (4)
C7—C8—C9—C101.4 (8)C44—C45—C46—N80.5 (9)
C11—N2—C10—C90.1 (7)C46—N8—C47—C430.9 (6)
Cd1—N2—C10—C9179.8 (4)Cd2—N8—C47—C43179.1 (3)
C8—C9—C10—N20.8 (8)C46—N8—C47—C48179.8 (4)
C10—N2—C11—C70.0 (6)Cd2—N8—C47—C481.6 (5)
Cd1—N2—C11—C7179.9 (3)C44—C43—C47—N81.4 (7)
C10—N2—C11—C12179.0 (4)C42—C43—C47—N8178.5 (4)
Cd1—N2—C11—C121.0 (5)C44—C43—C47—C48179.3 (4)
C8—C7—C11—N20.6 (7)C42—C43—C47—C480.8 (7)
C6—C7—C11—N2179.2 (4)C37—N7—C48—C400.1 (7)
C8—C7—C11—C12178.5 (4)Cd2—N7—C48—C40178.6 (4)
C6—C7—C11—C121.8 (7)C37—N7—C48—C47179.7 (5)
C1—N1—C12—C40.6 (7)Cd2—N7—C48—C471.2 (5)
Cd1—N1—C12—C4177.2 (4)C39—C40—C48—N70.7 (8)
C1—N1—C12—C11179.8 (5)C41—C40—C48—N7179.0 (5)
Cd1—N1—C12—C113.3 (5)C39—C40—C48—C47179.2 (5)
C3—C4—C12—N10.8 (8)C41—C40—C48—C471.2 (7)
C5—C4—C12—N1178.7 (5)N8—C47—C48—N70.1 (6)
C3—C4—C12—C11179.7 (5)C43—C47—C48—N7179.5 (4)
C5—C4—C12—C110.9 (8)N8—C47—C48—C40179.9 (4)
N2—C11—C12—N11.7 (6)C43—C47—C48—C400.7 (7)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1—H1A···Cl3i0.86 (10)2.79 (14)3.230 (8)113 (10)
O1—H1B···Cl4ii0.85 (13)2.28 (13)3.075 (8)154 (11)
Symmetry codes: (i) x+1, y, z+1; (ii) x1, y, z.
 

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