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Acta Crystallographica Section E: Structure Reports Online logoLink to Acta Crystallographica Section E: Structure Reports Online
. 2011 Apr 29;67(Pt 5):m647. doi: 10.1107/S160053681101525X

Bis[1,3-bis­(1-methyl-1H-benzimidazol-2-yl)-2-oxapropane]­cadmium dipicrate acetonitrile sesquisolvate 0.25-hydrate

Huilu Wu a,*, Fan Kou a, Fei Jia a, Jingkun Yuan a, Bin Liu a
PMCID: PMC3089108  PMID: 21754353

Abstract

In the title compound, [Cd(C18H18N4O)2](C6H2N3O7)2·1.5CH3CN·0.25H2O, the CdII ion is coordinated by four N atoms and two O atoms from two tridentate 1,3-bis­(1-methyl-1H-benzimidazol-2-yl)-2-oxopropane ligands in a distorted octa­hedral coordination environment. The lengths of the chemically equivalent Cd—O bonds [2.4850 (16) and 2.5488 (16)Å] are signiificantly different. One of the picrate anions is disordered over two sets of sites, with refined occupancies of 0.504 (15) and 0.496 (15). A 0.5-occupancy acetonitrile solvent mol­ecule is disordered over two sites with equal occupancies. The H atoms of a 0.25-occupancy solvent water mol­ecule were neither located nor included in the refinement.

Related literature

For related structures, see: Addison et al. (1983 ▶); Cheng et al. (2004 ▶); Wu et al. (2009a ▶,b ▶); Yun et al. (2008 ▶).graphic file with name e-67-0m647-scheme1.jpg

Experimental

Crystal data

  • [Cd(C18H18N4O)2](C6H2N3O7)2·1.5C2H3N·0.25H2O

  • M r = 1247.43

  • Monoclinic, Inline graphic

  • a = 28.5192 (5) Å

  • b = 18.1631 (3) Å

  • c = 25.4194 (5) Å

  • β = 122.697 (1)°

  • V = 11080.7 (3) Å3

  • Z = 8

  • Mo Kα radiation

  • μ = 0.48 mm−1

  • T = 153 K

  • 0.58 × 0.54 × 0.42 mm

Data collection

  • Rigaku R-AXIS Spider diffractometer

  • Absorption correction: multi-scan (ABSCOR; Higashi, 1995 ▶) T min = 0.862, T max = 0.898

  • 51747 measured reflections

  • 12631 independent reflections

  • 11048 reflections with I > 2σ(I)

  • R int = 0.023

Refinement

  • R[F 2 > 2σ(F 2)] = 0.034

  • wR(F 2) = 0.101

  • S = 1.05

  • 12631 reflections

  • 813 parameters

  • 48 restraints

  • H-atom parameters constrained

  • Δρmax = 1.14 e Å−3

  • Δρmin = −0.85 e Å−3

Data collection: RAPID-AUTO (Rigaku/MSC, 2004) ▶; cell refinement: RAPID-AUTO ▶; data reduction: RAPID-AUTO ▶; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 ▶); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008 ▶); molecular graphics: SHELXTL (Sheldrick, 2008 ▶); software used to prepare material for publication: SHELXTL.

Supplementary Material

Crystal structure: contains datablocks global, I. DOI: 10.1107/S160053681101525X/lh5236sup1.cif

e-67-0m647-sup1.cif (50.6KB, cif)

Structure factors: contains datablocks I. DOI: 10.1107/S160053681101525X/lh5236Isup2.hkl

e-67-0m647-Isup2.hkl (617.6KB, hkl)

Additional supplementary materials: crystallographic information; 3D view; checkCIF report

Acknowledgments

The authors acknowledge financial support and a grant from ‘Qing Lan’ Talent Engineering Funds by Lanzhou Jiaotong University. A grant from the ‘Long Yuan Qing Nian’ of Gansu Province is also acknowledged.

supplementary crystallographic information

Comment

Interest in bis(2-benzimidazolyl)alkanes and their derivatives is widespread (Addison et al., 1983; Cheng et al., 2004). We have previously reported the crystal structures of some related complexes (Wu et al., 2009a,b; Yun et al., 2008). The asymmetric unit of the title compound, consists of a discrete [Cd(meobb)2] cation (Fig. 1), two picrate anions, 1.5 molecules of acetonitrile and one quarter water molecule. The cadmium ion is six-coordinate with a N4O2 ligand set. The meobb ligand acts as a tridentate N-donor and O-donor. The coordination geometry of the CdII ion may be best described as distorted octahedral with four coordination nitrogen atoms distorted from an ideal equatorial plane. The axial sites are occupyied by O1 and O2. The O atoms can be considered as weakly coordinated. In the crystal the shortest π···π stacking distance is 3.875 (3)Å.

Experimental

To a stirred solution of meobb (0.153 g, 0.5 mmol) in hot MeOH (15 ml) was added Cd(C6H2N3O7)2 (0.153 g, 0.25 mmol) in MeOH (5 ml). A yellow crystalline product formed rapidly. The precipitate was filtered off, washed with MeOH and absolute Et2O, and dried in vacuo. The dried precipitate was dissolved in acetonitrile to a yellow solution that was allowed to evaporate at room temperature. The yellow crystals suitable for X-ray diffraction studies were obtained after three weeks. Yield, 0.229 g (75%).

Refinement

All H atoms were found in difference electron maps and were subsequently refined in a riding-model approximation with C—H distances ranging from 0.95 to 0.99 Å and Uiso(H) = 1.2 Ueq(C) or 1.5 Ueq(Cmethyl). One of the picrate anions is disordered over two sets of sites with refined occupancies 0.504 (15) and 0.496 (15). A 0.5 occupancy acetonitrile solvent molecule is disrodered over two sites with equall occupancy. The H atoms of a 0.25 occupancy solvent water molecule were not located nor included in the refinement but the H atoms are included in the formula.

Figures

Fig. 1.

Fig. 1.

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The molecular structure of the cation. Hydrogen atoms have been omitted for clarity and the displacement ellipsoids are shown at the 30% probability level.

Crystal data

[Cd(C18H18N4O)2](C6H2N3O7)2·1.5C2H3N·0.25H2O F(000) = 5100
Mr = 1247.43 Dx = 1.496 Mg m−3
Monoclinic, C2/c Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -C 2yc Cell parameters from 7749 reflections
a = 28.5192 (5) Å θ = 3.2–27.5°
b = 18.1631 (3) Å µ = 0.48 mm−1
c = 25.4194 (5) Å T = 153 K
β = 122.697 (1)° Block, yellow
V = 11080.7 (3) Å3 0.58 × 0.54 × 0.42 mm
Z = 8
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Data collection

Rigaku R-AXIS Spider diffractometer 12631 independent reflections
Radiation source: fine-focus sealed tube 11048 reflections with I > 2σ(I)
graphite Rint = 0.023
φ and ω scans θmax = 27.5°, θmin = 3.2°
Absorption correction: multi-scan (ABSCOR; Higashi, 1995) h = −36→36
Tmin = 0.862, Tmax = 0.898 k = −23→23
51747 measured reflections l = −32→33
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Refinement

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)] = 0.034 Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.101 H-atom parameters constrained
S = 1.05 w = 1/[σ2(Fo2) + (0.0565P)2 + 18.4728P] where P = (Fo2 + 2Fc2)/3
12631 reflections (Δ/σ)max = 0.001
813 parameters Δρmax = 1.14 e Å−3
48 restraints Δρmin = −0.85 e Å−3
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Special details

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.
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Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2)

x y z Uiso*/Ueq Occ. (<1)
Cd 0.299484 (6) 0.121031 (7) 0.330165 (6) 0.01844 (6)
O1 0.26484 (7) 0.06428 (12) 0.39188 (8) 0.0419 (5)
O2 0.34653 (9) 0.18207 (9) 0.28007 (8) 0.0366 (4)
N1 0.36649 (8) 0.10160 (10) 0.43043 (8) 0.0258 (4)
N2 0.40481 (10) 0.05758 (13) 0.52649 (9) 0.0389 (5)
N3 0.20723 (7) 0.09654 (9) 0.27406 (8) 0.0218 (3)
N4 0.12489 (8) 0.06046 (10) 0.25523 (9) 0.0277 (4)
N5 0.29001 (7) 0.24327 (9) 0.32272 (8) 0.0213 (3)
N6 0.30453 (8) 0.35829 (10) 0.30522 (9) 0.0241 (4)
N7 0.33174 (7) 0.04057 (9) 0.29023 (8) 0.0208 (3)
N8 0.37633 (8) 0.00252 (10) 0.24547 (8) 0.0240 (4)
C1 0.42397 (11) 0.10573 (15) 0.46039 (11) 0.0345 (5)
C2 0.45674 (12) 0.13093 (18) 0.43868 (13) 0.0460 (7)
H2A 0.4404 0.1502 0.3976 0.055*
C3 0.51350 (14) 0.1268 (3) 0.47890 (16) 0.0723 (12)
H3A 0.5369 0.1442 0.4656 0.087*
C4 0.53767 (15) 0.0976 (3) 0.53926 (17) 0.0876 (15)
H4A 0.5771 0.0946 0.5656 0.105*
C5 0.50572 (14) 0.0730 (3) 0.56147 (14) 0.0727 (12)
H5A 0.5221 0.0535 0.6025 0.087*
C6 0.44846 (12) 0.07813 (18) 0.52082 (12) 0.0453 (7)
C7 0.35718 (10) 0.07241 (12) 0.47135 (10) 0.0281 (5)
C8 0.30009 (10) 0.05688 (14) 0.45734 (10) 0.0309 (5)
H8A 0.2979 0.0065 0.4707 0.037*
H8B 0.2898 0.0926 0.4789 0.037*
C9 0.20837 (10) 0.04559 (13) 0.36501 (11) 0.0297 (5)
H9A 0.1925 0.0727 0.3857 0.036*
H9B 0.2043 −0.0079 0.3689 0.036*
C10 0.17993 (9) 0.06741 (11) 0.29774 (10) 0.0235 (4)
C11 0.11516 (9) 0.08786 (12) 0.19891 (11) 0.0272 (4)
C12 0.06697 (11) 0.09476 (16) 0.13996 (13) 0.0400 (6)
H12A 0.0317 0.0795 0.1316 0.048*
C13 0.07300 (12) 0.12492 (17) 0.09413 (14) 0.0460 (7)
H13A 0.0409 0.1312 0.0533 0.055*
C14 0.12501 (11) 0.14665 (16) 0.10585 (12) 0.0382 (6)
H14A 0.1273 0.1669 0.0728 0.046*
C15 0.17307 (10) 0.13914 (13) 0.16449 (10) 0.0283 (5)
H15A 0.2084 0.1532 0.1725 0.034*
C16 0.16720 (9) 0.10992 (11) 0.21151 (10) 0.0228 (4)
C17 0.40956 (15) 0.0278 (2) 0.58261 (12) 0.0626 (10)
H17A 0.3725 0.0138 0.5730 0.094*
H17B 0.4255 0.0652 0.6156 0.094*
H17C 0.4338 −0.0156 0.5969 0.094*
C18 0.08242 (11) 0.02886 (16) 0.26413 (15) 0.0430 (6)
H18A 0.0991 0.0170 0.3084 0.065*
H18B 0.0674 −0.0161 0.2391 0.065*
H18C 0.0522 0.0645 0.2508 0.065*
C19 0.27055 (9) 0.29043 (11) 0.34982 (10) 0.0218 (4)
C20 0.24570 (10) 0.27499 (12) 0.38291 (10) 0.0269 (4)
H20A 0.2394 0.2258 0.3902 0.032*
C21 0.23058 (11) 0.33411 (13) 0.40476 (12) 0.0335 (5)
H21A 0.2131 0.3254 0.4271 0.040*
C22 0.24056 (11) 0.40694 (13) 0.39450 (12) 0.0348 (5)
H22A 0.2300 0.4463 0.4106 0.042*
C23 0.26518 (10) 0.42301 (12) 0.36175 (11) 0.0303 (5)
H23A 0.2719 0.4723 0.3549 0.036*
C24 0.27965 (9) 0.36313 (12) 0.33926 (10) 0.0238 (4)
C25 0.30962 (9) 0.28560 (11) 0.29698 (10) 0.0216 (4)
C26 0.33478 (10) 0.25727 (11) 0.26257 (10) 0.0250 (4)
H26A 0.3083 0.2621 0.2169 0.030*
H26B 0.3693 0.2845 0.2749 0.030*
C27 0.35949 (10) 0.13814 (12) 0.24365 (10) 0.0256 (4)
H27A 0.3975 0.1492 0.2538 0.031*
H27B 0.3326 0.1472 0.1985 0.031*
C28 0.35576 (9) 0.06047 (11) 0.25997 (9) 0.0215 (4)
C29 0.36456 (9) −0.06028 (12) 0.26718 (10) 0.0239 (4)
C30 0.37405 (10) −0.13480 (13) 0.26362 (11) 0.0314 (5)
H30A 0.3924 −0.1515 0.2439 0.038*
C31 0.35529 (11) −0.18329 (13) 0.29043 (12) 0.0349 (5)
H31A 0.3607 −0.2346 0.2886 0.042*
C32 0.32875 (10) −0.15936 (13) 0.32001 (11) 0.0304 (5)
H32A 0.3170 −0.1945 0.3382 0.036*
C33 0.31914 (9) −0.08489 (12) 0.32339 (10) 0.0253 (4)
H33A 0.3011 −0.0684 0.3436 0.030*
C34 0.33698 (8) −0.03589 (11) 0.29598 (9) 0.0213 (4)
C35 0.32305 (11) 0.41939 (13) 0.28366 (13) 0.0344 (5)
H35A 0.3231 0.4041 0.2467 0.052*
H35B 0.3608 0.4340 0.3169 0.052*
H35C 0.2977 0.4612 0.2728 0.052*
C36 0.40395 (12) 0.00594 (15) 0.21100 (13) 0.0373 (6)
H36A 0.4312 0.0461 0.2276 0.056*
H36B 0.3761 0.0148 0.1666 0.056*
H36C 0.4230 −0.0408 0.2157 0.056*
O3 0.1456 (3) −0.0423 (3) −0.0743 (4) 0.0484 (17) 0.496 (15)
O4 0.0579 (7) 0.0579 (6) −0.1197 (3) 0.053 (3) 0.496 (15)
O5 0.0860 (8) 0.1102 (6) −0.0306 (6) 0.0451 (19) 0.496 (15)
O6 0.0433 (15) −0.0804 (11) 0.0835 (16) 0.046 (4) 0.496 (15)
O7 0.0783 (13) −0.1894 (9) 0.0952 (12) 0.040 (3) 0.496 (15)
O8 0.1464 (6) −0.2605 (4) −0.0310 (7) 0.0414 (16) 0.496 (15)
O9 0.1891 (5) −0.1795 (7) −0.0539 (7) 0.050 (2) 0.496 (15)
N9 0.0767 (2) 0.0560 (3) −0.0632 (3) 0.0299 (8) 0.496 (15)
N10 0.0634 (4) −0.1293 (4) 0.0676 (4) 0.0299 (8) 0.496 (15)
N11 0.1580 (3) −0.1959 (4) −0.0368 (2) 0.0299 (8) 0.496 (15)
C37 0.1216 (2) −0.0664 (3) −0.0467 (2) 0.0299 (8) 0.496 (15)
C38 0.0914 (2) −0.0170 (2) −0.0346 (2) 0.0299 (8) 0.496 (15)
C39 0.0701 (2) −0.0389 (3) 0.0009 (3) 0.0299 (8) 0.496 (15)
H39 0.0494 −0.0051 0.0092 0.036* 0.496 (15)
C40 0.0791 (3) −0.1102 (3) 0.0243 (3) 0.0299 (8) 0.496 (15)
C41 0.1093 (2) −0.1596 (2) 0.0122 (2) 0.0299 (8) 0.496 (15)
H41 0.1155 −0.2084 0.0282 0.036* 0.496 (15)
C42 0.1306 (2) −0.1377 (3) −0.0233 (2) 0.0299 (8) 0.496 (15)
O3A 0.1227 (5) −0.0741 (8) −0.1003 (5) 0.087 (4) 0.504 (15)
O4A 0.0451 (7) 0.0393 (7) −0.1321 (3) 0.059 (3) 0.504 (15)
O5A 0.0821 (8) 0.0948 (5) −0.0427 (5) 0.052 (2) 0.504 (15)
O6A 0.0358 (15) −0.0751 (10) 0.0787 (15) 0.043 (3) 0.504 (15)
O7A 0.0684 (13) −0.1862 (8) 0.0924 (13) 0.040 (4) 0.504 (15)
O8A 0.1405 (7) −0.2802 (5) −0.0274 (8) 0.060 (2) 0.504 (15)
O9A 0.1788 (6) −0.1971 (7) −0.0553 (8) 0.062 (3) 0.504 (15)
N9A 0.0702 (2) 0.0394 (4) −0.0750 (3) 0.0323 (8) 0.504 (15)
N10A 0.0632 (4) −0.1225 (4) 0.0721 (4) 0.0323 (8) 0.504 (15)
N11A 0.1470 (3) −0.2158 (5) −0.0386 (2) 0.0323 (8) 0.504 (15)
C37A 0.1105 (3) −0.0869 (4) −0.0608 (3) 0.0323 (8) 0.504 (15)
C38A 0.0834 (2) −0.0324 (4) −0.0438 (3) 0.0323 (8) 0.504 (15)
C39A 0.0712 (3) −0.0402 (4) 0.0017 (3) 0.0323 (8) 0.504 (15)
H39A 0.0564 −0.0007 0.0128 0.039* 0.504 (15)
C40A 0.0817 (3) −0.1087 (4) 0.0304 (3) 0.0323 (8) 0.504 (15)
C41A 0.1038 (3) −0.1670 (3) 0.0145 (3) 0.0323 (8) 0.504 (15)
H41A 0.1077 −0.2146 0.0320 0.039* 0.504 (15)
C42A 0.1199 (2) −0.1543 (4) −0.0273 (2) 0.0323 (8) 0.504 (15)
O10 0.25476 (7) 0.72895 (9) 0.38655 (7) 0.0331 (4)
O11 0.23974 (9) 0.58200 (10) 0.38755 (8) 0.0403 (4)
O12 0.21537 (8) 0.56317 (10) 0.45331 (9) 0.0420 (4)
O13 0.35914 (9) 0.63635 (11) 0.66491 (8) 0.0412 (4)
O14 0.39345 (8) 0.74662 (11) 0.67826 (8) 0.0406 (4)
O15 0.36237 (9) 0.88401 (10) 0.49750 (11) 0.0489 (5)
O16 0.27765 (8) 0.87300 (9) 0.41825 (8) 0.0360 (4)
N12 0.24252 (8) 0.59618 (10) 0.43636 (9) 0.0286 (4)
N13 0.36553 (8) 0.69456 (12) 0.64433 (9) 0.0307 (4)
N14 0.31871 (8) 0.84920 (11) 0.46653 (10) 0.0299 (4)
C43 0.28021 (9) 0.72150 (12) 0.44401 (10) 0.0239 (4)
C44 0.27884 (9) 0.65514 (11) 0.47564 (10) 0.0234 (4)
C45 0.30566 (9) 0.64627 (12) 0.53892 (10) 0.0248 (4)
H45 0.3018 0.6019 0.5560 0.030*
C46 0.33859 (9) 0.70308 (12) 0.57785 (10) 0.0248 (4)
C47 0.34390 (9) 0.76879 (12) 0.55323 (10) 0.0253 (4)
H47 0.3671 0.8071 0.5802 0.030*
C48 0.31512 (9) 0.77740 (11) 0.48950 (10) 0.0230 (4)
N15 0.51231 (16) 0.1314 (2) 0.32991 (17) 0.0788 (10)
C49 0.50121 (15) 0.2701 (2) 0.33945 (19) 0.0720 (11)
H49A 0.4856 0.2933 0.2985 0.108*
H49B 0.5376 0.2920 0.3694 0.108*
H49C 0.4760 0.2779 0.3539 0.108*
C50 0.50764 (13) 0.1936 (2) 0.33446 (14) 0.0574 (9)
N17 0.0073 (4) −0.2706 (4) −0.1301 (4) 0.0413 (10) 0.25
C51 0.0233 (4) −0.1696 (5) −0.1889 (5) 0.0413 (10) 0.25
H51A 0.0262 −0.1221 −0.1690 0.062* 0.25
H51B −0.0073 −0.1678 −0.2330 0.062* 0.25
H51C 0.0583 −0.1799 −0.1861 0.062* 0.25
C52 0.0130 (5) −0.2251 (5) −0.1585 (5) 0.0413 (10) 0.25
N17' 0.0090 (4) −0.3585 (4) −0.2314 (4) 0.0413 (10) 0.25
C51' 0.0045 (5) −0.2498 (5) −0.1700 (6) 0.0413 (10) 0.25
H51D 0.0227 −0.2077 −0.1757 0.062* 0.25
H51E 0.0227 −0.2604 −0.1253 0.062* 0.25
H51F −0.0349 −0.2383 −0.1876 0.062* 0.25
C52' 0.0085 (4) −0.3119 (5) −0.2006 (5) 0.0413 (10) 0.25
O1W 0.1049 (7) −0.2090 (6) −0.1928 (5) 0.099 (4) 0.25
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Atomic displacement parameters (Å2)

U11 U22 U33 U12 U13 U23
Cd 0.02384 (9) 0.01664 (8) 0.01959 (8) 0.00003 (5) 0.01485 (7) 0.00183 (5)
O1 0.0315 (9) 0.0696 (13) 0.0264 (8) −0.0084 (9) 0.0168 (7) 0.0127 (9)
O2 0.0670 (13) 0.0223 (8) 0.0417 (10) 0.0104 (8) 0.0433 (10) 0.0095 (7)
N1 0.0317 (10) 0.0278 (9) 0.0204 (8) −0.0021 (7) 0.0158 (8) 0.0020 (7)
N2 0.0459 (13) 0.0478 (13) 0.0172 (9) −0.0135 (10) 0.0132 (9) 0.0031 (9)
N3 0.0256 (9) 0.0180 (8) 0.0269 (9) −0.0009 (7) 0.0176 (8) −0.0008 (7)
N4 0.0252 (9) 0.0256 (9) 0.0390 (10) −0.0008 (7) 0.0218 (9) 0.0007 (8)
N5 0.0256 (9) 0.0170 (8) 0.0228 (8) −0.0009 (6) 0.0141 (7) 0.0024 (7)
N6 0.0263 (9) 0.0166 (8) 0.0301 (9) −0.0003 (7) 0.0158 (8) 0.0046 (7)
N7 0.0251 (9) 0.0218 (8) 0.0186 (8) 0.0015 (7) 0.0139 (7) 0.0005 (7)
N8 0.0276 (9) 0.0265 (9) 0.0246 (9) 0.0028 (7) 0.0184 (8) 0.0000 (7)
C1 0.0331 (13) 0.0440 (13) 0.0201 (10) −0.0081 (10) 0.0104 (10) 0.0018 (10)
C2 0.0316 (14) 0.073 (2) 0.0285 (13) −0.0094 (13) 0.0129 (11) 0.0089 (13)
C3 0.0339 (16) 0.128 (4) 0.0405 (17) −0.0201 (19) 0.0104 (14) 0.0163 (19)
C4 0.0329 (17) 0.157 (4) 0.0447 (19) −0.020 (2) 0.0022 (15) 0.026 (2)
C5 0.0434 (18) 0.117 (3) 0.0285 (14) −0.020 (2) 0.0005 (13) 0.0212 (18)
C6 0.0409 (15) 0.0613 (18) 0.0230 (11) −0.0155 (13) 0.0101 (11) 0.0041 (12)
C7 0.0391 (13) 0.0264 (11) 0.0202 (10) −0.0057 (9) 0.0168 (10) −0.0014 (8)
C8 0.0426 (14) 0.0335 (12) 0.0241 (10) −0.0036 (10) 0.0231 (10) 0.0029 (9)
C9 0.0321 (12) 0.0313 (11) 0.0348 (12) −0.0025 (9) 0.0241 (10) 0.0031 (10)
C10 0.0274 (11) 0.0179 (9) 0.0323 (11) 0.0003 (8) 0.0208 (9) −0.0008 (8)
C11 0.0266 (11) 0.0229 (10) 0.0352 (12) −0.0009 (8) 0.0187 (10) −0.0008 (9)
C12 0.0260 (12) 0.0451 (14) 0.0441 (14) −0.0039 (10) 0.0157 (11) −0.0025 (12)
C13 0.0319 (14) 0.0595 (18) 0.0330 (13) −0.0036 (12) 0.0086 (11) −0.0001 (12)
C14 0.0374 (14) 0.0451 (14) 0.0269 (12) −0.0053 (11) 0.0140 (11) 0.0017 (11)
C15 0.0311 (12) 0.0286 (11) 0.0267 (11) −0.0046 (9) 0.0165 (10) −0.0030 (9)
C16 0.0254 (11) 0.0173 (9) 0.0270 (10) −0.0004 (7) 0.0149 (9) −0.0020 (8)
C17 0.071 (2) 0.085 (2) 0.0207 (12) −0.0314 (19) 0.0174 (13) 0.0081 (14)
C18 0.0320 (13) 0.0472 (15) 0.0618 (17) −0.0037 (11) 0.0332 (13) 0.0080 (13)
C19 0.0238 (10) 0.0178 (9) 0.0229 (10) 0.0004 (7) 0.0119 (8) 0.0015 (8)
C20 0.0339 (12) 0.0223 (10) 0.0288 (11) −0.0005 (8) 0.0197 (10) 0.0018 (9)
C21 0.0434 (14) 0.0297 (12) 0.0369 (13) 0.0011 (10) 0.0278 (11) −0.0003 (10)
C22 0.0457 (15) 0.0246 (11) 0.0400 (13) 0.0036 (10) 0.0269 (12) −0.0041 (10)
C23 0.0376 (13) 0.0170 (10) 0.0376 (12) 0.0007 (9) 0.0211 (11) 0.0002 (9)
C24 0.0250 (11) 0.0198 (9) 0.0250 (10) −0.0007 (8) 0.0124 (9) 0.0017 (8)
C25 0.0226 (10) 0.0184 (9) 0.0222 (9) −0.0001 (7) 0.0110 (8) 0.0027 (8)
C26 0.0325 (11) 0.0201 (10) 0.0270 (10) 0.0003 (8) 0.0190 (9) 0.0047 (8)
C27 0.0328 (12) 0.0264 (10) 0.0265 (10) 0.0009 (9) 0.0219 (9) 0.0017 (9)
C28 0.0225 (10) 0.0249 (10) 0.0192 (9) 0.0021 (8) 0.0127 (8) 0.0006 (8)
C29 0.0248 (10) 0.0259 (10) 0.0212 (9) 0.0016 (8) 0.0126 (8) −0.0023 (8)
C30 0.0357 (13) 0.0283 (11) 0.0331 (12) 0.0041 (9) 0.0204 (10) −0.0040 (9)
C31 0.0389 (14) 0.0235 (11) 0.0399 (13) 0.0027 (9) 0.0198 (11) −0.0015 (10)
C32 0.0338 (12) 0.0248 (11) 0.0290 (11) −0.0022 (9) 0.0146 (10) 0.0015 (9)
C33 0.0261 (11) 0.0261 (11) 0.0231 (10) −0.0009 (8) 0.0130 (9) −0.0001 (8)
C34 0.0209 (10) 0.0231 (10) 0.0178 (9) 0.0012 (7) 0.0091 (8) −0.0014 (8)
C35 0.0382 (13) 0.0217 (10) 0.0474 (14) −0.0014 (9) 0.0259 (12) 0.0113 (10)
C36 0.0475 (15) 0.0414 (14) 0.0429 (14) 0.0052 (11) 0.0376 (13) 0.0005 (11)
O3 0.065 (4) 0.049 (3) 0.066 (4) 0.006 (2) 0.058 (3) 0.005 (3)
O4 0.088 (8) 0.049 (4) 0.028 (3) 0.009 (4) 0.035 (4) 0.004 (3)
O5 0.056 (5) 0.040 (4) 0.039 (4) −0.023 (4) 0.025 (4) −0.014 (3)
O6 0.044 (8) 0.067 (6) 0.047 (6) 0.022 (4) 0.038 (6) 0.018 (4)
O7 0.028 (8) 0.057 (5) 0.037 (4) 0.006 (3) 0.019 (4) 0.018 (3)
O8 0.061 (4) 0.022 (4) 0.058 (4) 0.006 (3) 0.043 (3) 0.012 (4)
O9 0.043 (5) 0.067 (5) 0.058 (4) 0.005 (4) 0.039 (3) 0.002 (4)
N9 0.0248 (11) 0.0396 (13) 0.0259 (12) −0.0023 (9) 0.0141 (9) −0.0023 (10)
N10 0.0248 (11) 0.0396 (13) 0.0259 (12) −0.0023 (9) 0.0141 (9) −0.0023 (10)
N11 0.0248 (11) 0.0396 (13) 0.0259 (12) −0.0023 (9) 0.0141 (9) −0.0023 (10)
C37 0.0248 (11) 0.0396 (13) 0.0259 (12) −0.0023 (9) 0.0141 (9) −0.0023 (10)
C38 0.0248 (11) 0.0396 (13) 0.0259 (12) −0.0023 (9) 0.0141 (9) −0.0023 (10)
C39 0.0248 (11) 0.0396 (13) 0.0259 (12) −0.0023 (9) 0.0141 (9) −0.0023 (10)
C40 0.0248 (11) 0.0396 (13) 0.0259 (12) −0.0023 (9) 0.0141 (9) −0.0023 (10)
C41 0.0248 (11) 0.0396 (13) 0.0259 (12) −0.0023 (9) 0.0141 (9) −0.0023 (10)
C42 0.0248 (11) 0.0396 (13) 0.0259 (12) −0.0023 (9) 0.0141 (9) −0.0023 (10)
O3A 0.090 (6) 0.134 (9) 0.080 (6) 0.064 (6) 0.075 (5) 0.062 (6)
O4A 0.070 (6) 0.064 (6) 0.034 (3) 0.019 (5) 0.024 (4) 0.016 (3)
O5A 0.059 (4) 0.035 (4) 0.040 (5) −0.026 (4) 0.012 (4) −0.002 (3)
O6A 0.043 (8) 0.053 (6) 0.050 (6) 0.012 (4) 0.036 (6) 0.010 (4)
O7A 0.031 (9) 0.046 (4) 0.053 (6) 0.008 (3) 0.028 (6) 0.018 (3)
O8A 0.087 (6) 0.036 (4) 0.076 (5) 0.011 (5) 0.055 (4) 0.013 (5)
O9A 0.061 (6) 0.081 (7) 0.080 (5) −0.004 (4) 0.063 (5) −0.015 (5)
N9A 0.0233 (11) 0.0483 (14) 0.0279 (12) 0.0001 (10) 0.0155 (9) 0.0043 (10)
N10A 0.0233 (11) 0.0483 (14) 0.0279 (12) 0.0001 (10) 0.0155 (9) 0.0043 (10)
N11A 0.0233 (11) 0.0483 (14) 0.0279 (12) 0.0001 (10) 0.0155 (9) 0.0043 (10)
C37A 0.0233 (11) 0.0483 (14) 0.0279 (12) 0.0001 (10) 0.0155 (9) 0.0043 (10)
C38A 0.0233 (11) 0.0483 (14) 0.0279 (12) 0.0001 (10) 0.0155 (9) 0.0043 (10)
C39A 0.0233 (11) 0.0483 (14) 0.0279 (12) 0.0001 (10) 0.0155 (9) 0.0043 (10)
C40A 0.0233 (11) 0.0483 (14) 0.0279 (12) 0.0001 (10) 0.0155 (9) 0.0043 (10)
C41A 0.0233 (11) 0.0483 (14) 0.0279 (12) 0.0001 (10) 0.0155 (9) 0.0043 (10)
C42A 0.0233 (11) 0.0483 (14) 0.0279 (12) 0.0001 (10) 0.0155 (9) 0.0043 (10)
O10 0.0415 (10) 0.0343 (9) 0.0229 (8) 0.0017 (7) 0.0169 (7) 0.0014 (7)
O11 0.0662 (13) 0.0292 (9) 0.0313 (9) −0.0019 (8) 0.0301 (9) −0.0056 (7)
O12 0.0511 (12) 0.0377 (10) 0.0504 (11) −0.0157 (8) 0.0362 (10) −0.0122 (8)
O13 0.0527 (12) 0.0428 (10) 0.0281 (9) 0.0101 (9) 0.0218 (9) 0.0101 (8)
O14 0.0400 (10) 0.0539 (11) 0.0276 (8) −0.0025 (8) 0.0180 (8) −0.0088 (8)
O15 0.0383 (11) 0.0397 (11) 0.0665 (14) −0.0106 (8) 0.0268 (10) 0.0036 (9)
O16 0.0443 (11) 0.0332 (9) 0.0361 (9) 0.0053 (7) 0.0255 (9) 0.0098 (7)
N12 0.0353 (11) 0.0232 (9) 0.0306 (10) 0.0025 (8) 0.0200 (9) −0.0019 (8)
N13 0.0299 (10) 0.0399 (11) 0.0242 (9) 0.0073 (8) 0.0159 (8) 0.0000 (8)
N14 0.0335 (11) 0.0276 (10) 0.0385 (11) 0.0003 (8) 0.0258 (9) 0.0009 (8)
C43 0.0248 (10) 0.0262 (10) 0.0259 (10) 0.0042 (8) 0.0170 (9) 0.0009 (8)
C44 0.0253 (10) 0.0228 (10) 0.0264 (10) 0.0015 (8) 0.0168 (9) −0.0022 (8)
C45 0.0285 (11) 0.0243 (10) 0.0303 (11) 0.0060 (8) 0.0216 (9) 0.0034 (9)
C46 0.0250 (11) 0.0318 (11) 0.0215 (10) 0.0073 (8) 0.0150 (9) 0.0024 (8)
C47 0.0219 (10) 0.0280 (11) 0.0280 (11) 0.0010 (8) 0.0148 (9) −0.0049 (9)
C48 0.0236 (10) 0.0232 (10) 0.0278 (10) 0.0021 (8) 0.0175 (9) 0.0025 (8)
N15 0.073 (2) 0.093 (3) 0.0564 (19) −0.011 (2) 0.0263 (18) −0.0007 (19)
C49 0.0415 (18) 0.109 (3) 0.072 (2) −0.0059 (19) 0.0352 (18) −0.033 (2)
C50 0.0366 (16) 0.098 (3) 0.0354 (15) −0.0093 (17) 0.0180 (13) −0.0140 (18)
N17 0.0259 (19) 0.030 (2) 0.057 (3) 0.0023 (16) 0.015 (2) −0.0053 (18)
C51 0.0259 (19) 0.030 (2) 0.057 (3) 0.0023 (16) 0.015 (2) −0.0053 (18)
C52 0.0259 (19) 0.030 (2) 0.057 (3) 0.0023 (16) 0.015 (2) −0.0053 (18)
N17' 0.0259 (19) 0.030 (2) 0.057 (3) 0.0023 (16) 0.015 (2) −0.0053 (18)
C51' 0.0259 (19) 0.030 (2) 0.057 (3) 0.0023 (16) 0.015 (2) −0.0053 (18)
C52' 0.0259 (19) 0.030 (2) 0.057 (3) 0.0023 (16) 0.015 (2) −0.0053 (18)
O1W 0.143 (12) 0.058 (7) 0.061 (7) 0.009 (7) 0.034 (7) −0.006 (5)
Open in a new tab

Geometric parameters (Å, °)

Cd—N5 2.2322 (17) C31—H31A 0.9500
Cd—N1 2.2384 (18) C32—C33 1.392 (3)
Cd—N7 2.2409 (17) C32—H32A 0.9500
Cd—N3 2.2583 (18) C33—C34 1.385 (3)
Cd—O1 2.4848 (16) C33—H33A 0.9500
Cd—O2 2.5488 (16) C35—H35A 0.9800
O1—C9 1.410 (3) C35—H35B 0.9800
O1—C8 1.411 (3) C35—H35C 0.9800
O2—C27 1.414 (3) C36—H36A 0.9800
O2—C26 1.419 (3) C36—H36B 0.9800
N1—C7 1.316 (3) C36—H36C 0.9800
N1—C1 1.387 (3) O3—C37 1.292 (5)
N2—C7 1.351 (3) O4—N9 1.233 (6)
N2—C6 1.380 (4) O5—N9 1.219 (6)
N2—C17 1.462 (3) O6—N10 1.239 (7)
N3—C10 1.325 (3) O7—N10 1.241 (6)
N3—C16 1.389 (3) O8—N11 1.248 (6)
N4—C10 1.347 (3) O9—N11 1.216 (7)
N4—C11 1.395 (3) N9—C38 1.461 (5)
N4—C18 1.464 (3) N10—C40 1.436 (5)
N5—C25 1.314 (3) N11—C42 1.461 (4)
N5—C19 1.389 (3) C37—C38 1.3900
N6—C25 1.357 (3) C37—C42 1.3900
N6—C24 1.387 (3) C38—C39 1.3900
N6—C35 1.457 (3) C39—C40 1.3900
N7—C28 1.327 (3) C39—H39 0.9500
N7—C34 1.396 (3) C40—C41 1.3900
N8—C28 1.350 (3) C41—C42 1.3900
N8—C29 1.385 (3) C41—H41 0.9500
N8—C36 1.462 (3) O3A—C37A 1.249 (5)
C1—C6 1.393 (3) O4A—N9A 1.224 (6)
C1—C2 1.395 (4) O5A—N9A 1.226 (7)
C2—C3 1.372 (4) O6A—N10A 1.234 (7)
C2—H2A 0.9500 O7A—N10A 1.243 (6)
C3—C4 1.403 (5) O8A—N11A 1.241 (6)
C3—H3A 0.9500 O9A—N11A 1.237 (7)
C4—C5 1.380 (5) N9A—C38A 1.468 (5)
C4—H4A 0.9500 N10A—C40A 1.438 (5)
C5—C6 1.386 (4) N11A—C42A 1.473 (6)
C5—H5A 0.9500 C37A—C42A 1.433 (6)
C7—C8 1.494 (3) C37A—C38A 1.457 (6)
C8—H8A 0.9900 C38A—C39A 1.382 (5)
C8—H8B 0.9900 C39A—C40A 1.391 (6)
C9—C10 1.497 (3) C39A—H39A 0.9500
C9—H9A 0.9900 C40A—C41A 1.400 (6)
C9—H9B 0.9900 C41A—C42A 1.385 (5)
C11—C12 1.388 (4) C41A—H41A 0.9500
C11—C16 1.397 (3) O10—C43 1.238 (3)
C12—C13 1.380 (4) O11—N12 1.227 (3)
C12—H12A 0.9500 O12—N12 1.227 (3)
C13—C14 1.403 (4) O13—N13 1.236 (3)
C13—H13A 0.9500 O14—N13 1.237 (3)
C14—C15 1.383 (3) O15—N14 1.229 (3)
C14—H14A 0.9500 O16—N14 1.229 (3)
C15—C16 1.398 (3) N12—C44 1.449 (3)
C15—H15A 0.9500 N13—C46 1.438 (3)
C17—H17A 0.9800 N14—C48 1.455 (3)
C17—H17B 0.9800 C43—C48 1.454 (3)
C17—H17C 0.9800 C43—C44 1.461 (3)
C18—H18A 0.9800 C44—C45 1.367 (3)
C18—H18B 0.9800 C45—C46 1.386 (3)
C18—H18C 0.9800 C45—H45 0.9500
C19—C20 1.390 (3) C46—C47 1.393 (3)
C19—C24 1.399 (3) C47—C48 1.373 (3)
C20—C21 1.381 (3) C47—H47 0.9500
C20—H20A 0.9500 N15—C50 1.152 (5)
C21—C22 1.407 (3) C49—C50 1.415 (5)
C21—H21A 0.9500 C49—H49A 0.9800
C22—C23 1.379 (3) C49—H49B 0.9800
C22—H22A 0.9500 C49—H49C 0.9800
C23—C24 1.391 (3) N17—C52 1.164 (6)
C23—H23A 0.9500 C51—C52 1.396 (6)
C25—C26 1.491 (3) C51—H51A 0.9800
C26—H26A 0.9900 C51—H51B 0.9800
C26—H26B 0.9900 C51—H51C 0.9800
C27—C28 1.490 (3) N17'—N17'i 0.795 (16)
C27—H27A 0.9900 N17'—C52' 1.158 (6)
C27—H27B 0.9900 N17'—C52'i 1.738 (13)
C29—C30 1.393 (3) C51'—C52' 1.410 (6)
C29—C34 1.404 (3) C51'—H51D 0.9800
C30—C31 1.386 (4) C51'—H51E 0.9800
C30—H30A 0.9500 C51'—H51F 0.9800
C31—C32 1.394 (4) C52'—N17'i 1.738 (13)
N5—Cd—N1 104.07 (7) C28—C27—H27B 110.6
N5—Cd—N7 132.12 (6) H27A—C27—H27B 108.8
N1—Cd—N7 96.09 (7) N7—C28—N8 112.49 (18)
N5—Cd—N3 95.51 (6) N7—C28—C27 123.78 (18)
N1—Cd—N3 132.44 (7) N8—C28—C27 123.73 (18)
N7—Cd—N3 102.05 (6) N8—C29—C30 132.6 (2)
N5—Cd—O1 113.26 (7) N8—C29—C34 105.81 (18)
N1—Cd—O1 66.54 (6) C30—C29—C34 121.6 (2)
N7—Cd—O1 114.58 (7) C31—C30—C29 116.4 (2)
N3—Cd—O1 65.93 (6) C31—C30—H30A 121.8
N5—Cd—O2 66.25 (6) C29—C30—H30A 121.8
N1—Cd—O2 106.34 (7) C30—C31—C32 122.3 (2)
N7—Cd—O2 66.52 (6) C30—C31—H31A 118.9
N3—Cd—O2 121.21 (6) C32—C31—H31A 118.9
O1—Cd—O2 172.75 (6) C33—C32—C31 121.3 (2)
C9—O1—C8 116.64 (17) C33—C32—H32A 119.4
C9—O1—Cd 122.27 (13) C31—C32—H32A 119.4
C8—O1—Cd 120.73 (14) C34—C33—C32 117.1 (2)
C27—O2—C26 116.02 (16) C34—C33—H33A 121.5
C27—O2—Cd 118.42 (13) C32—C33—H33A 121.5
C26—O2—Cd 118.45 (13) C33—C34—N7 130.09 (19)
C7—N1—C1 105.72 (19) C33—C34—C29 121.4 (2)
C7—N1—Cd 123.42 (16) N7—C34—C29 108.52 (18)
C1—N1—Cd 130.20 (15) N6—C35—H35A 109.5
C7—N2—C6 107.2 (2) N6—C35—H35B 109.5
C7—N2—C17 126.7 (2) H35A—C35—H35B 109.5
C6—N2—C17 126.1 (2) N6—C35—H35C 109.5
C10—N3—C16 105.58 (18) H35A—C35—H35C 109.5
C10—N3—Cd 124.19 (15) H35B—C35—H35C 109.5
C16—N3—Cd 130.19 (14) N8—C36—H36A 109.5
C10—N4—C11 106.83 (18) N8—C36—H36B 109.5
C10—N4—C18 128.0 (2) H36A—C36—H36B 109.5
C11—N4—C18 125.2 (2) N8—C36—H36C 109.5
C25—N5—C19 106.11 (17) H36A—C36—H36C 109.5
C25—N5—Cd 124.03 (14) H36B—C36—H36C 109.5
C19—N5—Cd 129.33 (13) O5—N9—O4 124.6 (8)
C25—N6—C24 106.95 (17) O5—N9—C38 119.7 (7)
C25—N6—C35 126.3 (2) O4—N9—C38 115.6 (6)
C24—N6—C35 126.73 (19) O6—N10—O7 121.5 (9)
C28—N7—C34 105.79 (17) O6—N10—C40 117.9 (8)
C28—N7—Cd 123.49 (14) O7—N10—C40 119.6 (8)
C34—N7—Cd 130.41 (13) O9—N11—O8 124.2 (7)
C28—N8—C29 107.38 (17) O9—N11—C42 119.5 (7)
C28—N8—C36 125.80 (19) O8—N11—C42 116.3 (6)
C29—N8—C36 126.78 (19) O3—C37—C38 118.3 (4)
N1—C1—C6 109.0 (2) O3—C37—C42 121.3 (4)
N1—C1—C2 130.3 (2) C38—C37—C42 120.0
C6—C1—C2 120.7 (2) C37—C38—C39 120.0
C3—C2—C1 117.4 (3) C37—C38—N9 121.4 (3)
C3—C2—H2A 121.3 C39—C38—N9 118.4 (3)
C1—C2—H2A 121.3 C40—C39—C38 120.0
C2—C3—C4 121.3 (3) C40—C39—H39 120.0
C2—C3—H3A 119.3 C38—C39—H39 120.0
C4—C3—H3A 119.3 C39—C40—C41 120.0
C5—C4—C3 121.8 (3) C39—C40—N10 119.5 (4)
C5—C4—H4A 119.1 C41—C40—N10 120.0 (4)
C3—C4—H4A 119.1 C42—C41—C40 120.0
C4—C5—C6 116.5 (3) C42—C41—H41 120.0
C4—C5—H5A 121.8 C40—C41—H41 120.0
C6—C5—H5A 121.8 C41—C42—C37 120.0
N2—C6—C5 132.1 (3) C41—C42—N11 115.0 (3)
N2—C6—C1 105.6 (2) C37—C42—N11 124.9 (3)
C5—C6—C1 122.3 (3) O4A—N9A—O5A 124.8 (7)
N1—C7—N2 112.4 (2) O4A—N9A—C38A 117.0 (6)
N1—C7—C8 123.2 (2) O5A—N9A—C38A 118.0 (6)
N2—C7—C8 124.4 (2) O6A—N10A—O7A 122.4 (9)
O1—C8—C7 104.70 (17) O6A—N10A—C40A 119.4 (8)
O1—C8—H8A 110.8 O7A—N10A—C40A 117.2 (8)
C7—C8—H8A 110.8 O9A—N11A—O8A 124.6 (8)
O1—C8—H8B 110.8 O9A—N11A—C42A 114.7 (7)
C7—C8—H8B 110.8 O8A—N11A—C42A 120.5 (7)
H8A—C8—H8B 108.9 O3A—C37A—C42A 126.3 (5)
O1—C9—C10 105.19 (17) O3A—C37A—C38A 122.5 (5)
O1—C9—H9A 110.7 C42A—C37A—C38A 111.2 (4)
C10—C9—H9A 110.7 C39A—C38A—C37A 126.3 (4)
O1—C9—H9B 110.7 C39A—C38A—N9A 115.9 (4)
C10—C9—H9B 110.7 C37A—C38A—N9A 117.6 (4)
H9A—C9—H9B 108.8 C38A—C39A—C40A 116.8 (4)
N3—C10—N4 112.90 (19) C38A—C39A—H39A 121.6
N3—C10—C9 122.42 (19) C40A—C39A—H39A 121.6
N4—C10—C9 124.68 (19) C39A—C40A—C41A 121.8 (4)
C12—C11—N4 132.3 (2) C39A—C40A—N10A 118.8 (5)
C12—C11—C16 122.1 (2) C41A—C40A—N10A 119.0 (5)
N4—C11—C16 105.6 (2) C42A—C41A—C40A 118.9 (4)
C13—C12—C11 116.4 (2) C42A—C41A—H41A 120.5
C13—C12—H12A 121.8 C40A—C41A—H41A 120.5
C11—C12—H12A 121.8 C41A—C42A—C37A 124.4 (4)
C12—C13—C14 122.2 (3) C41A—C42A—N11A 116.7 (4)
C12—C13—H13A 118.9 C37A—C42A—N11A 118.8 (4)
C14—C13—H13A 118.9 O12—N12—O11 123.0 (2)
C15—C14—C13 121.3 (2) O12—N12—C44 118.10 (18)
C15—C14—H14A 119.3 O11—N12—C44 118.92 (19)
C13—C14—H14A 119.3 O13—N13—O14 123.1 (2)
C14—C15—C16 116.9 (2) O13—N13—C46 118.8 (2)
C14—C15—H15A 121.6 O14—N13—C46 118.1 (2)
C16—C15—H15A 121.6 O15—N14—O16 123.2 (2)
N3—C16—C11 109.07 (19) O15—N14—C48 118.1 (2)
N3—C16—C15 129.9 (2) O16—N14—C48 118.69 (19)
C11—C16—C15 121.1 (2) O10—C43—C48 125.1 (2)
N2—C17—H17A 109.5 O10—C43—C44 124.5 (2)
N2—C17—H17B 109.5 C48—C43—C44 110.40 (18)
H17A—C17—H17B 109.5 C45—C44—N12 117.46 (19)
N2—C17—H17C 109.5 C45—C44—C43 125.5 (2)
H17A—C17—H17C 109.5 N12—C44—C43 116.88 (19)
H17B—C17—H17C 109.5 C44—C45—C46 119.0 (2)
N4—C18—H18A 109.5 C44—C45—H45 120.5
N4—C18—H18B 109.5 C46—C45—H45 120.5
H18A—C18—H18B 109.5 C45—C46—C47 120.9 (2)
N4—C18—H18C 109.5 C45—C46—N13 119.0 (2)
H18A—C18—H18C 109.5 C47—C46—N13 120.1 (2)
H18B—C18—H18C 109.5 C48—C47—C46 119.1 (2)
N5—C19—C20 130.28 (19) C48—C47—H47 120.4
N5—C19—C24 108.76 (18) C46—C47—H47 120.4
C20—C19—C24 121.0 (2) C47—C48—C43 125.1 (2)
C21—C20—C19 117.3 (2) C47—C48—N14 116.7 (2)
C21—C20—H20A 121.4 C43—C48—N14 118.22 (19)
C19—C20—H20A 121.4 C50—C49—H49A 109.5
C20—C21—C22 121.2 (2) C50—C49—H49B 109.5
C20—C21—H21A 119.4 H49A—C49—H49B 109.5
C22—C21—H21A 119.4 C50—C49—H49C 109.5
C23—C22—C21 122.1 (2) H49A—C49—H49C 109.5
C23—C22—H22A 119.0 H49B—C49—H49C 109.5
C21—C22—H22A 119.0 N15—C50—C49 179.3 (5)
C22—C23—C24 116.3 (2) C52—C51—H51A 109.5
C22—C23—H23A 121.8 C52—C51—H51B 109.5
C24—C23—H23A 121.8 H51A—C51—H51B 109.5
N6—C24—C23 132.2 (2) C52—C51—H51C 109.5
N6—C24—C19 105.67 (18) H51A—C51—H51C 109.5
C23—C24—C19 122.1 (2) H51B—C51—H51C 109.5
N5—C25—N6 112.50 (19) N17—C52—C51 176.2 (13)
N5—C25—C26 124.00 (18) N17'i—N17'—C52' 124.6 (10)
N6—C25—C26 123.50 (18) N17'i—N17'—C52'i 33.3 (6)
O2—C26—C25 104.78 (16) C52'—N17'—C52'i 102.4 (11)
O2—C26—H26A 110.8 C52'—C51'—H51D 109.5
C25—C26—H26A 110.8 C52'—C51'—H51E 109.5
O2—C26—H26B 110.8 H51D—C51'—H51E 109.5
C25—C26—H26B 110.8 C52'—C51'—H51F 109.5
H26A—C26—H26B 108.9 H51D—C51'—H51F 109.5
O2—C27—C28 105.58 (16) H51E—C51'—H51F 109.5
O2—C27—H27A 110.6 N17'—C52'—C51' 172.8 (12)
C28—C27—H27A 110.6 N17'—C52'—N17'i 22.1 (5)
O2—C27—H27B 110.6 C51'—C52'—N17'i 150.8 (10)
N5—Cd—O1—C9 85.08 (19) C22—C23—C24—C19 −0.8 (3)
N1—Cd—O1—C9 −179.1 (2) N5—C19—C24—N6 0.3 (2)
N7—Cd—O1—C9 −93.16 (19) C20—C19—C24—N6 −179.8 (2)
N3—Cd—O1—C9 −0.47 (17) N5—C19—C24—C23 −179.0 (2)
O2—Cd—O1—C9 169.7 (4) C20—C19—C24—C23 0.9 (3)
N5—Cd—O1—C8 −87.77 (19) C19—N5—C25—N6 0.1 (2)
N1—Cd—O1—C8 8.07 (17) Cd—N5—C25—N6 −172.28 (13)
N7—Cd—O1—C8 93.98 (19) C19—N5—C25—C26 180.0 (2)
N3—Cd—O1—C8 −173.3 (2) Cd—N5—C25—C26 7.6 (3)
O2—Cd—O1—C8 −3.2 (6) C24—N6—C25—N5 0.1 (2)
N5—Cd—O2—C27 −160.70 (18) C35—N6—C25—N5 178.7 (2)
N1—Cd—O2—C27 100.81 (17) C24—N6—C25—C26 −179.78 (19)
N7—Cd—O2—C27 11.20 (15) C35—N6—C25—C26 −1.2 (3)
N3—Cd—O2—C27 −78.97 (17) C27—O2—C26—C25 166.71 (19)
O1—Cd—O2—C27 111.6 (5) Cd—O2—C26—C25 16.6 (2)
N5—Cd—O2—C26 −11.34 (15) N5—C25—C26—O2 −16.2 (3)
N1—Cd—O2—C26 −109.84 (16) N6—C25—C26—O2 163.7 (2)
N7—Cd—O2—C26 160.55 (18) C26—O2—C27—C28 −166.03 (19)
N3—Cd—O2—C26 70.39 (17) Cd—O2—C27—C28 −15.9 (2)
O1—Cd—O2—C26 −99.1 (5) C34—N7—C28—N8 0.0 (2)
N5—Cd—N1—C7 109.26 (18) Cd—N7—C28—N8 174.22 (13)
N7—Cd—N1—C7 −114.51 (18) C34—N7—C28—C27 179.87 (19)
N3—Cd—N1—C7 −2.1 (2) Cd—N7—C28—C27 −6.0 (3)
O1—Cd—N1—C7 −0.32 (17) C29—N8—C28—N7 0.6 (2)
O2—Cd—N1—C7 178.21 (17) C36—N8—C28—N7 178.5 (2)
N5—Cd—N1—C1 −81.4 (2) C29—N8—C28—C27 −179.2 (2)
N7—Cd—N1—C1 54.9 (2) C36—N8—C28—C27 −1.4 (3)
N3—Cd—N1—C1 167.32 (19) O2—C27—C28—N7 14.7 (3)
O1—Cd—N1—C1 169.1 (2) O2—C27—C28—N8 −165.5 (2)
O2—Cd—N1—C1 −12.4 (2) C28—N8—C29—C30 177.6 (2)
N5—Cd—N3—C10 −111.97 (16) C36—N8—C29—C30 −0.3 (4)
N1—Cd—N3—C10 2.8 (2) C28—N8—C29—C34 −1.0 (2)
N7—Cd—N3—C10 112.83 (16) C36—N8—C29—C34 −178.8 (2)
O1—Cd—N3—C10 1.08 (16) N8—C29—C30—C31 −178.9 (2)
O2—Cd—N3—C10 −177.47 (15) C34—C29—C30—C31 −0.6 (3)
N5—Cd—N3—C16 65.11 (18) C29—C30—C31—C32 −0.6 (4)
N1—Cd—N3—C16 179.90 (16) C30—C31—C32—C33 0.8 (4)
N7—Cd—N3—C16 −70.09 (18) C31—C32—C33—C34 0.1 (3)
O1—Cd—N3—C16 178.16 (19) C32—C33—C34—N7 177.8 (2)
O2—Cd—N3—C16 −0.39 (19) C32—C33—C34—C29 −1.2 (3)
N1—Cd—N5—C25 103.81 (17) C28—N7—C34—C33 −179.8 (2)
N7—Cd—N5—C25 −8.2 (2) Cd—N7—C34—C33 6.6 (3)
N3—Cd—N5—C25 −119.88 (17) C28—N7—C34—C29 −0.7 (2)
O1—Cd—N5—C25 173.99 (15) Cd—N7—C34—C29 −174.29 (14)
O2—Cd—N5—C25 1.88 (16) N8—C29—C34—C33 −179.75 (19)
N1—Cd—N5—C19 −66.64 (18) C30—C29—C34—C33 1.5 (3)
N7—Cd—N5—C19 −178.62 (15) N8—C29—C34—N7 1.0 (2)
N3—Cd—N5—C19 69.67 (18) C30—C29—C34—N7 −177.7 (2)
O1—Cd—N5—C19 3.54 (19) O3—C37—C38—C39 −173.0 (5)
O2—Cd—N5—C19 −168.57 (19) C42—C37—C38—C39 0.0
N5—Cd—N7—C28 7.4 (2) O3—C37—C38—N9 12.7 (6)
N1—Cd—N7—C28 −107.82 (16) C42—C37—C38—N9 −174.2 (4)
N3—Cd—N7—C28 116.39 (16) O5—N9—C38—C37 −130.3 (12)
O1—Cd—N7—C28 −174.77 (15) O4—N9—C38—C37 46.1 (11)
O2—Cd—N7—C28 −2.62 (15) O5—N9—C38—C39 55.4 (13)
N5—Cd—N7—C34 −179.96 (15) O4—N9—C38—C39 −128.3 (10)
N1—Cd—N7—C34 64.82 (18) C37—C38—C39—C40 0.0
N3—Cd—N7—C34 −70.97 (18) N9—C38—C39—C40 174.4 (4)
O1—Cd—N7—C34 −2.13 (19) C38—C39—C40—C41 0.0
O2—Cd—N7—C34 170.02 (19) C38—C39—C40—N10 171.8 (7)
C7—N1—C1—C6 −0.2 (3) O6—N10—C40—C39 −1(2)
Cd—N1—C1—C6 −171.05 (19) O7—N10—C40—C39 −170.0 (19)
C7—N1—C1—C2 178.8 (3) O6—N10—C40—C41 170 (2)
Cd—N1—C1—C2 8.0 (4) O7—N10—C40—C41 2(2)
N1—C1—C2—C3 −178.5 (3) C39—C40—C41—C42 0.0
C6—C1—C2—C3 0.5 (5) N10—C40—C41—C42 −171.7 (7)
C1—C2—C3—C4 0.8 (6) C40—C41—C42—C37 0.0
C2—C3—C4—C5 −1.3 (8) C40—C41—C42—N11 −175.5 (4)
C3—C4—C5—C6 0.5 (8) O3—C37—C42—C41 172.8 (5)
C7—N2—C6—C5 −177.3 (4) C38—C37—C42—C41 0.0
C17—N2—C6—C5 4.6 (6) O3—C37—C42—N11 −12.1 (5)
C7—N2—C6—C1 0.4 (3) C38—C37—C42—N11 175.1 (4)
C17—N2—C6—C1 −177.7 (3) O9—N11—C42—C41 −162.4 (9)
C4—C5—C6—N2 178.1 (4) O8—N11—C42—C41 19.1 (10)
C4—C5—C6—C1 0.8 (6) O9—N11—C42—C37 22.3 (10)
N1—C1—C6—N2 −0.1 (3) O8—N11—C42—C37 −156.2 (9)
C2—C1—C6—N2 −179.2 (3) O3A—C37A—C38A—C39A −176.0 (8)
N1—C1—C6—C5 177.9 (3) C42A—C37A—C38A—C39A 4.5 (8)
C2—C1—C6—C5 −1.3 (5) O3A—C37A—C38A—N9A 0.4 (9)
C1—N1—C7—N2 0.5 (3) C42A—C37A—C38A—N9A −179.1 (4)
Cd—N1—C7—N2 172.08 (16) O4A—N9A—C38A—C39A −132.7 (11)
C1—N1—C7—C8 −178.8 (2) O5A—N9A—C38A—C39A 43.2 (14)
Cd—N1—C7—C8 −7.2 (3) O4A—N9A—C38A—C37A 50.5 (11)
C6—N2—C7—N1 −0.6 (3) O5A—N9A—C38A—C37A −133.6 (12)
C17—N2—C7—N1 177.5 (3) C37A—C38A—C39A—C40A −5.6 (8)
C6—N2—C7—C8 178.7 (2) N9A—C38A—C39A—C40A 177.9 (5)
C17—N2—C7—C8 −3.2 (4) C38A—C39A—C40A—C41A 0.4 (7)
C9—O1—C8—C7 174.2 (2) C38A—C39A—C40A—N10A −172.1 (8)
Cd—O1—C8—C7 −12.6 (2) O6A—N10A—C40A—C39A 4(2)
N1—C7—C8—O1 12.7 (3) O7A—N10A—C40A—C39A 173.4 (19)
N2—C7—C8—O1 −166.5 (2) O6A—N10A—C40A—C41A −169 (2)
C8—O1—C9—C10 173.1 (2) O7A—N10A—C40A—C41A 1(2)
Cd—O1—C9—C10 −0.1 (2) C39A—C40A—C41A—C42A 5.4 (7)
C16—N3—C10—N4 0.2 (2) N10A—C40A—C41A—C42A 177.9 (7)
Cd—N3—C10—N4 177.88 (13) C40A—C41A—C42A—C37A −6.6 (8)
C16—N3—C10—C9 −179.36 (19) C40A—C41A—C42A—N11A 175.2 (5)
Cd—N3—C10—C9 −1.7 (3) O3A—C37A—C42A—C41A −177.6 (8)
C11—N4—C10—N3 −0.4 (2) C38A—C37A—C42A—C41A 1.9 (7)
C18—N4—C10—N3 178.1 (2) O3A—C37A—C42A—N11A 0.5 (9)
C11—N4—C10—C9 179.1 (2) C38A—C37A—C42A—N11A −180.0 (4)
C18—N4—C10—C9 −2.4 (4) O9A—N11A—C42A—C41A −153.8 (10)
O1—C9—C10—N3 1.0 (3) O8A—N11A—C42A—C41A 21.3 (13)
O1—C9—C10—N4 −178.5 (2) O9A—N11A—C42A—C37A 28.0 (11)
C10—N4—C11—C12 −179.8 (3) O8A—N11A—C42A—C37A −156.9 (12)
C18—N4—C11—C12 1.6 (4) O12—N12—C44—C45 36.4 (3)
C10—N4—C11—C16 0.5 (2) O11—N12—C44—C45 −144.4 (2)
C18—N4—C11—C16 −178.1 (2) O12—N12—C44—C43 −138.9 (2)
N4—C11—C12—C13 −179.9 (3) O11—N12—C44—C43 40.3 (3)
C16—C11—C12—C13 −0.2 (4) O10—C43—C44—C45 −178.6 (2)
C11—C12—C13—C14 0.9 (4) C48—C43—C44—C45 0.9 (3)
C12—C13—C14—C15 −0.3 (5) O10—C43—C44—N12 −3.7 (3)
C13—C14—C15—C16 −0.9 (4) C48—C43—C44—N12 175.77 (17)
C10—N3—C16—C11 0.1 (2) N12—C44—C45—C46 −176.88 (18)
Cd—N3—C16—C11 −177.37 (14) C43—C44—C45—C46 −2.0 (3)
C10—N3—C16—C15 −178.9 (2) C44—C45—C46—C47 0.9 (3)
Cd—N3—C16—C15 3.6 (3) C44—C45—C46—N13 178.27 (19)
C12—C11—C16—N3 179.9 (2) O13—N13—C46—C45 1.0 (3)
N4—C11—C16—N3 −0.4 (2) O14—N13—C46—C45 −177.9 (2)
C12—C11—C16—C15 −1.0 (3) O13—N13—C46—C47 178.4 (2)
N4—C11—C16—C15 178.8 (2) O14—N13—C46—C47 −0.5 (3)
C14—C15—C16—N3 −179.6 (2) C45—C46—C47—C48 1.3 (3)
C14—C15—C16—C11 1.5 (3) N13—C46—C47—C48 −176.10 (19)
C25—N5—C19—C20 179.9 (2) C46—C47—C48—C43 −2.5 (3)
Cd—N5—C19—C20 −8.3 (3) C46—C47—C48—N14 175.21 (19)
C25—N5—C19—C24 −0.2 (2) O10—C43—C48—C47 −179.1 (2)
Cd—N5—C19—C24 171.55 (14) C44—C43—C48—C47 1.4 (3)
N5—C19—C20—C21 179.8 (2) O10—C43—C48—N14 3.2 (3)
C24—C19—C20—C21 −0.1 (3) C44—C43—C48—N14 −176.24 (18)
C19—C20—C21—C22 −0.7 (4) O15—N14—C48—C47 33.0 (3)
C20—C21—C22—C23 0.8 (4) O16—N14—C48—C47 −145.0 (2)
C21—C22—C23—C24 0.0 (4) O15—N14—C48—C43 −149.1 (2)
C25—N6—C24—C23 179.0 (2) O16—N14—C48—C43 32.9 (3)
C35—N6—C24—C23 0.4 (4) N17'i—N17'—C52'—C51' −13 (11)
C25—N6—C24—C19 −0.3 (2) C52'i—N17'—C52'—C51' 14 (10)
C35—N6—C24—C19 −178.8 (2) C52'i—N17'—C52'—N17'i 27.3 (15)
C22—C23—C24—N6 −180.0 (2)
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Symmetry codes: (i) −x, y, −z−1/2.

Footnotes

Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: LH5236).

References

  1. Addison, A. W., Burke, P. J., Henrick, K. & Rao, T. N. (1983). Inorg. Chem. 22, 3645–3653.
  2. Cheng, Y. T., Chen, H. L., Tsai, S. Y., Su, C. C., Tsang, H. S., Kuo, T. S., Tsai, Y. C., Liao, F. L. & Wang, S. L. (2004). Eur. J. Inorg. Chem. 10, 2180–2188.
  3. Higashi, T. (1995). ABSCOR Rigaku Corporation, Tokyo, Japan.
  4. Rigaku/MSC (2004). RAPID-AUTO Rigaku/MSC, The Woodlands, Texas, USA.
  5. Sheldrick, G. M. (2008). Acta Cryst. A64, 112–122. [DOI] [PubMed]
  6. Wu, H., Yun, R., Huang, X., Sun, Q. & Qi, B. (2009b). Acta Cryst. E65, m851. [DOI] [PMC free article] [PubMed]
  7. Wu, H., Yun, R., Li, K., Tao, S. & Wang, K. (2009a). Acta Cryst. E65, m786. [DOI] [PMC free article] [PubMed]
  8. Yun, R., Ying, W., Qi, B., Fan, X. & Wu, H. (2008). Acta Cryst. E64, m1529. [DOI] [PMC free article] [PubMed]

Associated Data

This section collects any data citations, data availability statements, or supplementary materials included in this article.

Supplementary Materials

Crystal structure: contains datablocks global, I. DOI: 10.1107/S160053681101525X/lh5236sup1.cif

e-67-0m647-sup1.cif (50.6KB, cif)

Structure factors: contains datablocks I. DOI: 10.1107/S160053681101525X/lh5236Isup2.hkl

e-67-0m647-Isup2.hkl (617.6KB, hkl)

Additional supplementary materials: crystallographic information; 3D view; checkCIF report

Articles from Acta Crystallographica Section E: Structure Reports Online are provided here courtesy of International Union of Crystallography

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