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The design and synthesis of coordination polymers with a self-penetrating architecture has attracted much inter­est not only due to their inter­esting structures but also due to their potential applications. 5,5′-Bis­(pyridin-4-yl)-2,2′-bi­thio­phene (bpbp), as a conjugated bi­thio­phene ligand, can exhibit trans and cis conformations and this can lead to the construction of a self-penetrating architecture. In addition, the semi-rigid ancillary ligand 4,4′-oxybis(benzoic acid) (H2oba) can adopt different coordination modes, resulting in coordination polymers with high-dimensional skeletons. A new CdII coordination polymer based on mixed ligands, namely poly[di­aqua­penta­kis­[μ-5,5′-bis­(pyridin-4-yl)-2,2′-bi­thio­phene-κ2N:N′]bis­(nitrato-κ2O,O′)tetrakis­(μ3-4,4′-oxydibenzoato)-κ10O:O,O′:O′′,O′′′;κ6O:O′:O′′-penta­cadmium(II)], [Cd5(C14H14O5)4(NO3)2(C18H12N2S2)5(H2O)2]n, (I), has been synthesized under solvothermal conditions and characterized by single-crystal X-ray diffraction, IR spectroscopy and elemental analysis. Single-crystal X-ray diffraction indicates that there are three crystallographically independent CdII cations, three bpbp ligands, two de­protonated oba2− ligands, one nitrate ligand and one coordinated water mol­ecule in the asymmetric unit. One CdII centre is seven-coordinated, exhibiting a distorted {CdN2O5} penta­gonal bipyramidal geometry, while the other two Cd centres are both six-coordinated, showing slightly distorted {CdN2O4} octa­hedral geometries. The most inter­esting feature is the co-existence of trans and cis conformations in a single net, allowing structural inter­penetration via self-threading and yet the expected self-penetrating structure was obtained. Topological analysis shows that the whole three-dimensional framework can be classified as a 3-nodal (4,6,6)-c net with Schläfli symbol {613.82}2{66}, which is a new topology. Furthermore, the luminescence properties of (I) were examined in the solid state at room temperature.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S2053229618001006/lf3063sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2053229618001006/lf3063Isup2.hkl
Contains datablock I

pdf

Portable Document Format (PDF) file https://doi.org/10.1107/S2053229618001006/lf3063sup3.pdf
DFT calculations and additional figures

CCDC reference: 1566532

Computing details top

Data collection: SMART (Bruker, 2008); cell refinement: SMART (Bruker, 2008); data reduction: SAINT (Bruker, 2008); program(s) used to solve structure: SHELXTL (Bruker, 2008); program(s) used to refine structure: SHELXL2016 (Sheldrick, 2015); molecular graphics: SHELXTL (Bruker, 2008); software used to prepare material for publication: SHELXTL (Bruker, 2008).

Poly[diaquapentakis[µ-5,5'-bis(pyridin-4-yl)-2,2'-bithiophene-κ2N:N']bis(nitrato-κ2O,O')tetrakis(µ3-4,4'-oxydibenzoato)-κ10O:O,O':O'',O''';κ6O:O':O''-pentacadmium(II)] top
Crystal data top
[Cd5(C14H14O5)4(NO3)2(C18H12N2S2)5(H2O)2]·2C3H7NOZ = 1
Mr = 3495.28F(000) = 1680
Triclinic, P1Dx = 1.322 Mg m3
a = 14.444 (4) ÅMo Kα radiation, λ = 0.71073 Å
b = 17.342 (4) ÅCell parameters from 2732 reflections
c = 19.351 (5) Åθ = 2.3–19.0°
α = 68.318 (4)°µ = 0.81 mm1
β = 70.484 (3)°T = 293 K
γ = 75.994 (3)°Block, yellow
V = 4206.4 (19) Å30.26 × 0.20 × 0.16 mm
Data collection top
Bruker SMART CCD area detector
diffractometer
10500 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tubeRint = 0.046
phi and ω scansθmax = 26.0°, θmin = 1.2°
Absorption correction: multi-scan
(SADABS; Bruker, 2008)
h = 1716
Tmin = 0.82, Tmax = 0.88k = 2112
25017 measured reflectionsl = 2323
16444 independent reflections
Refinement top
Refinement on F20 restraints
Least-squares matrix: fullHydrogen site location: mixed
R[F2 > 2σ(F2)] = 0.044H-atom parameters constrained
wR(F2) = 0.100 w = 1/[σ2(Fo2) + (0.04P)2 + 0.88P]
where P = (Fo2 + 2Fc2)/3
S = 1.02(Δ/σ)max = 0.001
16444 reflectionsΔρmax = 0.89 e Å3
883 parametersΔρmin = 0.45 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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
C10.1727 (3)0.3099 (3)0.5878 (3)0.0696 (12)
H10.1185770.2987470.6310100.084*
C20.2410 (3)0.2423 (2)0.5720 (2)0.0634 (11)
H20.2329750.1879330.6045900.076*
C30.3229 (3)0.2576 (2)0.5055 (2)0.0577 (10)
C40.3343 (3)0.3433 (3)0.4625 (2)0.0591 (10)
H40.3889110.3573310.4202260.071*
C50.2625 (3)0.4050 (2)0.4851 (2)0.0565 (10)
H50.2722960.4603250.4571560.068*
C60.3967 (3)0.1882 (2)0.4854 (2)0.0558 (10)
C70.4834 (3)0.1887 (3)0.4297 (2)0.0664 (11)
H70.5069700.2373400.3932290.080*
C80.5342 (3)0.1079 (3)0.4328 (3)0.0641 (11)
H80.5953580.0975850.3990030.077*
C90.4855 (3)0.0470 (2)0.4895 (2)0.0577 (10)
C100.1166 (3)0.6133 (2)0.4425 (2)0.0504 (9)
C110.1633 (3)0.6769 (2)0.3698 (2)0.0535 (9)
C120.1345 (3)0.6988 (2)0.3033 (2)0.0526 (9)
H120.0834140.6750280.3031880.063*
C130.1812 (3)0.7559 (2)0.2374 (2)0.0591 (10)
H130.1629010.7689360.1921680.071*
C140.2548 (3)0.7942 (3)0.2368 (2)0.0611 (10)
C150.2865 (3)0.7740 (3)0.3035 (2)0.0719 (12)
H150.3378400.7982500.3027190.086*
C160.2378 (3)0.7155 (2)0.3719 (2)0.0632 (11)
H160.2544780.7026160.4177530.076*
C170.3946 (3)0.8657 (3)0.1505 (2)0.0656 (11)
C180.4150 (3)0.9443 (3)0.1182 (3)0.0753 (13)
H180.3638290.9882230.1108090.090*
C190.5159 (3)0.9622 (3)0.0943 (2)0.0634 (11)
H190.5305641.0168920.0740690.076*
C200.5884 (3)0.8952 (3)0.1030 (2)0.0566 (10)
C210.5692 (3)0.8113 (3)0.1327 (2)0.0689 (11)
H210.6204380.7668320.1355720.083*
C220.4698 (3)0.7978 (3)0.1576 (2)0.0698 (12)
H220.4540110.7434220.1788670.084*
C230.6940 (3)0.9138 (3)0.0800 (2)0.0540 (9)
C240.9136 (3)1.1541 (3)0.0318 (2)0.0534 (10)
C250.82258 (16)1.21773 (15)0.03382 (16)0.0614 (10)
C260.73042 (19)1.19288 (14)0.01539 (15)0.0637 (11)
H260.7244581.1362810.0007040.076*
C270.64717 (15)1.25261 (19)0.02100 (16)0.0716 (12)
H270.5855071.2359830.0086710.086*
C280.65608 (18)1.33721 (17)0.04506 (17)0.0734 (12)
C290.7482 (2)1.36206 (13)0.06349 (17)0.0832 (14)
H290.7542071.4186610.0795820.100*
C300.83150 (17)1.30233 (17)0.05787 (17)0.0715 (12)
H300.8931601.3189600.0702080.086*
C310.5597 (2)1.42883 (18)0.12382 (13)0.0747 (12)
C320.62026 (16)1.40739 (16)0.18867 (16)0.0739 (13)
H320.6800261.3725560.1865020.089*
C330.59151 (18)1.43801 (17)0.25675 (13)0.0602 (10)
H330.6320351.4236700.3001370.072*
C340.5022 (2)1.49008 (17)0.25999 (13)0.0697 (11)
C350.44161 (17)1.51152 (18)0.19514 (17)0.0887 (15)
H350.3818511.5463510.1973060.106*
C360.4704 (2)1.4809 (2)0.12706 (14)0.0859 (15)
H360.4298401.4952380.0836690.103*
C370.4693 (3)1.5184 (3)0.3331 (3)0.0730 (12)
C380.9252 (3)0.8780 (3)0.2057 (2)0.0612 (10)
H380.9506660.8285630.1935310.073*
C390.9266 (3)0.8844 (3)0.2767 (2)0.0637 (11)
H390.9544480.8388800.3111440.076*
C400.8866 (3)0.9578 (3)0.2948 (2)0.0595 (10)
C410.8457 (3)1.0255 (3)0.2416 (2)0.0640 (11)
H410.8156911.0749300.2529070.077*
C420.8511 (3)1.0172 (3)0.1727 (2)0.0643 (11)
H420.8292551.0636900.1356210.077*
C430.8784 (3)0.9700 (3)0.3677 (2)0.0708 (12)
C440.8384 (3)1.0328 (4)0.3950 (3)0.0944 (18)
H440.8069331.0810540.3657880.113*
C450.8424 (3)1.0279 (3)0.4650 (3)0.0825 (14)
H450.8167461.0700890.4878010.099*
C460.8919 (3)0.9483 (3)0.4985 (2)0.0656 (11)
C470.9027 (3)0.9237 (3)0.5745 (3)0.0731 (12)
C480.9520 (4)0.8460 (4)0.6073 (3)0.0928 (16)
H480.9792150.8045540.5836980.111*
C490.9550 (4)0.8391 (4)0.6805 (3)0.105 (2)
H490.9852440.7903400.7101390.126*
C500.9136 (4)0.9034 (4)0.7074 (3)0.0857 (15)
C510.8682 (3)0.9946 (3)0.8652 (2)0.0665 (11)
H510.8396571.0430850.8784830.080*
C520.8706 (3)0.9916 (3)0.7929 (3)0.0766 (13)
H520.8485821.0381960.7559360.092*
C530.9053 (4)0.9202 (4)0.7809 (2)0.0764 (13)
C540.9473 (3)0.8462 (3)0.8319 (3)0.0808 (13)
H540.9725670.7968520.8195610.097*
C550.9476 (3)0.8538 (3)0.9013 (2)0.0740 (12)
H550.9748550.8095180.9369860.089*
C560.4515 (3)1.3024 (3)0.5397 (3)0.0663 (11)
H560.4029061.3210370.4939390.080*
C570.4524 (3)1.2153 (3)0.5784 (2)0.0637 (11)
H570.4053511.1764180.5581980.076*
C580.5287 (3)1.1878 (2)0.6507 (2)0.0567 (10)
C590.6005 (3)1.2514 (3)0.6773 (2)0.0648 (11)
H590.6523751.2367070.7216040.078*
C600.5916 (3)1.3337 (3)0.6367 (3)0.0664 (11)
H600.6357151.3742130.6563920.080*
C610.5349 (3)1.0981 (3)0.6912 (2)0.0592 (10)
C620.6107 (3)1.0584 (3)0.7484 (2)0.0619 (10)
H620.6707671.0868190.7693470.074*
C630.5885 (3)0.9698 (3)0.7725 (2)0.0652 (11)
H630.6317710.9341810.8111430.078*
C640.4960 (3)0.9425 (2)0.7323 (2)0.0597 (10)
C650.4517 (3)0.8569 (3)0.7389 (2)0.0623 (11)
C660.4898 (3)0.7810 (3)0.7799 (3)0.0808 (14)
H660.5542290.7786280.8118320.097*
C670.4255 (3)0.7083 (3)0.7702 (3)0.0907 (16)
H670.4407320.6540720.7965510.109*
C680.3374 (3)0.7282 (2)0.7170 (2)0.0622 (11)
C690.1617 (3)0.5381 (3)0.6923 (2)0.0747 (13)
H690.1569470.4804170.7162340.090*
C700.2443 (3)0.5865 (3)0.7239 (2)0.0717 (12)
H700.2928960.5618610.7672010.086*
C710.2529 (3)0.6735 (2)0.6892 (2)0.0587 (10)
C720.1797 (3)0.7056 (3)0.6217 (3)0.0694 (12)
H720.1840670.7628450.5956210.083*
C730.0969 (3)0.6488 (3)0.5930 (3)0.0709 (12)
H730.0489690.6698390.5475660.085*
Cd10.05591 (2)0.48612 (2)0.58585 (2)0.05433 (9)
Cd20.88700 (2)0.93566 (2)0.03844 (2)0.05301 (9)
Cd30.5000001.5000000.5000000.06296 (13)
N10.1804 (2)0.39163 (19)0.54364 (19)0.0601 (8)
N20.8857 (2)0.9463 (2)0.15616 (17)0.0543 (8)
N30.9069 (2)0.9279 (2)0.91515 (18)0.0613 (9)
N40.5217 (2)1.3592 (2)0.5692 (2)0.0645 (9)
N50.0885 (2)0.5668 (2)0.6307 (2)0.0644 (9)
N60.0909 (3)0.4257 (3)0.7277 (2)0.0854 (12)
O10.0487 (2)0.57931 (16)0.44411 (15)0.0646 (7)
O20.14331 (19)0.59383 (16)0.50247 (16)0.0629 (7)
O30.2961 (2)0.85451 (19)0.16965 (17)0.0842 (10)
O40.71609 (19)0.98527 (18)0.04817 (16)0.0643 (7)
O50.7569 (2)0.84938 (18)0.09609 (15)0.0665 (7)
O60.90929 (19)1.07790 (18)0.01456 (15)0.0633 (7)
O70.9947 (2)1.17968 (17)0.05139 (16)0.0663 (7)
O80.5755 (2)1.3992 (2)0.05403 (18)0.0913 (10)
O90.3839 (3)1.5599 (2)0.3362 (2)0.1087 (12)
O100.5294 (2)1.50238 (17)0.39162 (17)0.0674 (7)
O110.0342 (2)0.39058 (18)0.71479 (17)0.0713 (8)
O120.1250 (2)0.4899 (2)0.67895 (17)0.0788 (9)
O130.1019 (3)0.4039 (2)0.7981 (2)0.1005 (11)
O1W0.3304 (2)1.54442 (17)0.44745 (17)0.0749 (8)
H1X0.2996241.5580410.4817120.090*
H1Y0.3036141.5037410.4113420.090*
S10.37485 (7)0.08554 (6)0.54143 (6)0.0606 (3)
S20.92693 (9)0.89127 (8)0.43688 (6)0.0733 (3)
S30.86383 (9)0.97931 (8)0.63851 (6)0.0793 (3)
S40.43655 (8)1.02507 (7)0.66562 (6)0.0641 (3)
S50.33477 (7)0.83594 (6)0.68149 (6)0.0609 (3)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
C10.060 (3)0.065 (3)0.077 (3)0.013 (2)0.008 (2)0.021 (2)
C20.051 (2)0.051 (3)0.074 (3)0.0034 (19)0.010 (2)0.012 (2)
C30.048 (2)0.054 (3)0.073 (3)0.0007 (18)0.022 (2)0.021 (2)
C40.048 (2)0.070 (3)0.058 (2)0.015 (2)0.0087 (19)0.020 (2)
C50.051 (2)0.059 (3)0.056 (2)0.0117 (19)0.011 (2)0.0150 (19)
C60.047 (2)0.058 (3)0.070 (3)0.0090 (18)0.019 (2)0.025 (2)
C70.057 (3)0.073 (3)0.063 (3)0.011 (2)0.010 (2)0.018 (2)
C80.055 (2)0.059 (3)0.076 (3)0.001 (2)0.016 (2)0.027 (2)
C90.053 (2)0.063 (2)0.059 (3)0.010 (2)0.016 (2)0.020 (2)
C100.044 (2)0.053 (2)0.055 (2)0.0109 (17)0.0058 (18)0.0217 (19)
C110.039 (2)0.055 (2)0.058 (2)0.0110 (17)0.0046 (18)0.0134 (19)
C120.041 (2)0.065 (3)0.053 (2)0.0146 (18)0.0158 (18)0.0127 (19)
C130.049 (2)0.078 (3)0.053 (2)0.015 (2)0.0221 (19)0.013 (2)
C140.055 (2)0.070 (3)0.055 (2)0.023 (2)0.024 (2)0.001 (2)
C150.062 (3)0.083 (3)0.073 (3)0.036 (2)0.025 (2)0.005 (2)
C160.062 (3)0.068 (3)0.068 (3)0.022 (2)0.031 (2)0.011 (2)
C170.053 (3)0.075 (3)0.060 (3)0.028 (2)0.016 (2)0.001 (2)
C180.054 (3)0.091 (3)0.075 (3)0.025 (2)0.025 (2)0.003 (3)
C190.051 (2)0.070 (3)0.058 (3)0.019 (2)0.011 (2)0.005 (2)
C200.051 (2)0.064 (3)0.056 (2)0.023 (2)0.0177 (19)0.009 (2)
C210.055 (3)0.076 (3)0.072 (3)0.019 (2)0.021 (2)0.009 (2)
C220.061 (3)0.067 (3)0.075 (3)0.020 (2)0.021 (2)0.005 (2)
C230.052 (2)0.067 (3)0.051 (2)0.013 (2)0.0195 (19)0.020 (2)
C240.058 (3)0.068 (3)0.033 (2)0.015 (2)0.0192 (18)0.0037 (18)
C250.056 (2)0.067 (3)0.055 (2)0.002 (2)0.018 (2)0.013 (2)
C260.056 (3)0.073 (3)0.055 (2)0.010 (2)0.018 (2)0.008 (2)
C270.051 (2)0.093 (4)0.062 (3)0.013 (2)0.015 (2)0.012 (2)
C280.067 (3)0.068 (3)0.068 (3)0.017 (2)0.019 (2)0.018 (2)
C290.078 (3)0.068 (3)0.083 (3)0.012 (3)0.024 (3)0.012 (2)
C300.070 (3)0.060 (3)0.084 (3)0.013 (2)0.025 (2)0.016 (2)
C310.081 (3)0.073 (3)0.062 (3)0.014 (2)0.025 (3)0.005 (2)
C320.060 (3)0.075 (3)0.065 (3)0.023 (2)0.018 (2)0.016 (2)
C330.049 (2)0.065 (3)0.066 (3)0.0108 (19)0.011 (2)0.023 (2)
C340.069 (3)0.065 (3)0.076 (3)0.004 (2)0.029 (2)0.017 (2)
C350.068 (3)0.098 (4)0.088 (4)0.033 (3)0.029 (3)0.036 (3)
C360.073 (3)0.102 (4)0.074 (3)0.029 (3)0.027 (3)0.037 (3)
C370.068 (3)0.071 (3)0.081 (3)0.011 (2)0.031 (3)0.028 (3)
C380.063 (3)0.072 (3)0.049 (2)0.015 (2)0.018 (2)0.015 (2)
C390.063 (3)0.074 (3)0.051 (2)0.017 (2)0.022 (2)0.005 (2)
C400.058 (2)0.078 (3)0.049 (2)0.025 (2)0.0141 (19)0.018 (2)
C410.062 (3)0.085 (3)0.052 (2)0.017 (2)0.009 (2)0.031 (2)
C420.065 (3)0.073 (3)0.052 (2)0.009 (2)0.016 (2)0.017 (2)
C430.069 (3)0.100 (4)0.052 (3)0.041 (2)0.015 (2)0.016 (2)
C440.083 (3)0.156 (5)0.073 (3)0.057 (3)0.025 (3)0.084 (3)
C450.080 (3)0.108 (4)0.064 (3)0.018 (3)0.020 (3)0.028 (3)
C460.075 (3)0.086 (3)0.046 (2)0.037 (2)0.017 (2)0.016 (2)
C470.077 (3)0.092 (4)0.062 (3)0.022 (3)0.029 (2)0.022 (2)
C480.097 (4)0.126 (5)0.069 (3)0.014 (3)0.035 (3)0.036 (3)
C490.090 (4)0.171 (6)0.099 (4)0.061 (4)0.003 (3)0.084 (4)
C500.087 (3)0.133 (5)0.062 (3)0.056 (3)0.020 (3)0.033 (3)
C510.069 (3)0.083 (3)0.051 (3)0.016 (2)0.022 (2)0.016 (2)
C520.076 (3)0.098 (4)0.062 (3)0.021 (3)0.026 (2)0.019 (3)
C530.079 (3)0.109 (4)0.051 (3)0.047 (3)0.017 (2)0.014 (3)
C540.078 (3)0.099 (4)0.075 (3)0.027 (3)0.010 (3)0.039 (3)
C550.086 (3)0.081 (3)0.063 (3)0.010 (3)0.034 (2)0.033 (2)
C560.059 (3)0.061 (3)0.083 (3)0.006 (2)0.027 (2)0.030 (2)
C570.058 (3)0.070 (3)0.072 (3)0.009 (2)0.021 (2)0.029 (2)
C580.056 (2)0.064 (3)0.060 (3)0.007 (2)0.024 (2)0.024 (2)
C590.056 (2)0.056 (3)0.073 (3)0.006 (2)0.015 (2)0.019 (2)
C600.055 (3)0.064 (3)0.081 (3)0.003 (2)0.024 (2)0.022 (2)
C610.062 (3)0.060 (3)0.054 (2)0.011 (2)0.022 (2)0.023 (2)
C620.059 (3)0.069 (3)0.058 (3)0.007 (2)0.012 (2)0.025 (2)
C630.060 (3)0.067 (3)0.066 (3)0.014 (2)0.012 (2)0.020 (2)
C640.058 (3)0.057 (3)0.064 (3)0.007 (2)0.013 (2)0.023 (2)
C650.052 (2)0.062 (3)0.068 (3)0.011 (2)0.007 (2)0.021 (2)
C660.064 (3)0.072 (3)0.081 (3)0.018 (2)0.007 (2)0.014 (2)
C670.069 (3)0.057 (3)0.101 (4)0.007 (2)0.017 (3)0.020 (3)
C680.059 (3)0.055 (3)0.067 (3)0.001 (2)0.014 (2)0.020 (2)
C690.072 (3)0.062 (3)0.060 (3)0.015 (2)0.017 (2)0.014 (2)
C700.069 (3)0.064 (3)0.063 (3)0.006 (2)0.003 (2)0.015 (2)
C710.052 (2)0.058 (3)0.063 (3)0.0159 (19)0.005 (2)0.019 (2)
C720.058 (3)0.059 (3)0.081 (3)0.011 (2)0.009 (2)0.016 (2)
C730.064 (3)0.063 (3)0.072 (3)0.014 (2)0.000 (2)0.019 (2)
Cd10.04828 (17)0.05492 (19)0.05647 (18)0.00917 (13)0.01139 (13)0.01500 (14)
Cd20.04654 (16)0.0747 (2)0.04245 (16)0.01533 (13)0.01361 (12)0.01781 (14)
Cd30.0550 (3)0.0588 (3)0.0784 (3)0.0083 (2)0.0264 (2)0.0176 (2)
N10.053 (2)0.048 (2)0.075 (2)0.0108 (15)0.0144 (18)0.0133 (17)
N20.0489 (18)0.073 (2)0.0479 (18)0.0144 (16)0.0188 (15)0.0175 (17)
N30.058 (2)0.080 (3)0.050 (2)0.0182 (18)0.0147 (16)0.0205 (18)
N40.059 (2)0.068 (2)0.067 (2)0.0083 (18)0.0242 (19)0.0170 (18)
N50.062 (2)0.065 (2)0.061 (2)0.0157 (17)0.0079 (18)0.0179 (18)
N60.093 (3)0.103 (3)0.063 (3)0.026 (3)0.029 (2)0.015 (2)
O10.0607 (17)0.0610 (18)0.0709 (19)0.0137 (14)0.0149 (14)0.0188 (14)
O20.0618 (17)0.0597 (17)0.0572 (17)0.0142 (13)0.0092 (14)0.0098 (14)
O30.0599 (18)0.098 (2)0.068 (2)0.0305 (16)0.0289 (15)0.0258 (17)
O40.0528 (16)0.072 (2)0.0687 (18)0.0199 (14)0.0129 (14)0.0186 (15)
O50.0551 (17)0.078 (2)0.0645 (18)0.0235 (15)0.0152 (14)0.0125 (15)
O60.0540 (16)0.069 (2)0.0574 (17)0.0137 (14)0.0074 (13)0.0128 (14)
O70.0568 (17)0.0748 (19)0.0696 (19)0.0111 (14)0.0204 (14)0.0210 (15)
O80.079 (2)0.105 (3)0.078 (2)0.0255 (19)0.0324 (18)0.0293 (19)
O90.087 (2)0.132 (3)0.099 (3)0.038 (2)0.042 (2)0.046 (2)
O100.0612 (17)0.0731 (19)0.0719 (19)0.0198 (14)0.0202 (15)0.0188 (16)
O110.0649 (18)0.073 (2)0.078 (2)0.0173 (15)0.0238 (16)0.0175 (16)
O120.082 (2)0.092 (2)0.064 (2)0.0370 (18)0.0268 (17)0.0041 (17)
O130.097 (3)0.113 (3)0.098 (3)0.033 (2)0.019 (2)0.034 (2)
O1W0.0625 (18)0.073 (2)0.091 (2)0.0073 (14)0.0319 (16)0.0185 (16)
S10.0528 (6)0.0564 (6)0.0700 (7)0.0063 (5)0.0139 (5)0.0205 (5)
S20.0842 (8)0.0907 (9)0.0560 (7)0.0274 (6)0.0218 (6)0.0230 (6)
S30.0816 (8)0.1113 (10)0.0554 (7)0.0332 (7)0.0209 (6)0.0233 (6)
S40.0538 (6)0.0595 (7)0.0708 (7)0.0062 (5)0.0089 (5)0.0195 (5)
S50.0545 (6)0.0565 (6)0.0671 (7)0.0113 (5)0.0082 (5)0.0193 (5)
Geometric parameters (Å, º) top
C1—N11.366 (5)C43—C441.309 (6)
C1—C21.396 (5)C43—S21.721 (5)
C1—H10.9300C44—C451.347 (6)
C2—C31.417 (5)C44—H440.9300
C2—H20.9300C45—C461.417 (6)
C3—C41.428 (5)C45—H450.9300
C3—C61.478 (5)C46—C471.422 (6)
C4—C51.384 (5)C46—S21.699 (4)
C4—H40.9300C47—C481.391 (6)
C5—N11.337 (4)C47—S31.714 (5)
C5—H50.9300C48—C491.391 (6)
C6—C71.351 (5)C48—H480.9300
C6—S11.749 (4)C49—C501.331 (7)
C7—C81.406 (5)C49—H490.9300
C7—H70.9300C50—C531.516 (6)
C8—C91.341 (5)C50—S31.706 (5)
C8—H80.9300C51—N31.344 (5)
C9—C9i1.515 (8)C51—C521.408 (6)
C9—S11.707 (4)C51—H510.9300
C10—O11.247 (4)C52—C531.294 (6)
C10—O21.248 (4)C52—H520.9300
C10—C111.493 (5)C53—C541.441 (7)
C11—C121.375 (5)C54—C551.398 (6)
C11—C161.416 (5)C54—H540.9300
C12—C131.370 (5)C55—N31.360 (5)
C12—H120.9300C55—H550.9300
C13—C141.379 (5)C56—N41.367 (5)
C13—H130.9300C56—C571.418 (6)
C14—O31.385 (4)C56—H560.9300
C14—C151.409 (5)C57—C581.459 (5)
C15—C161.417 (5)C57—H570.9300
C15—H150.9300C58—C591.437 (5)
C16—H160.9300C58—C611.471 (5)
C17—C181.333 (6)C59—C601.364 (5)
C17—O31.388 (4)C59—H590.9300
C17—C221.396 (6)C60—N41.351 (5)
C18—C191.448 (5)C60—H600.9300
C18—H180.9300C61—C621.375 (5)
C19—C201.363 (5)C61—S41.729 (4)
C19—H190.9300C62—C631.418 (5)
C20—C211.413 (5)C62—H620.9300
C20—C231.519 (5)C63—C641.373 (5)
C21—C221.402 (5)C63—H630.9300
C21—H210.9300C64—C651.444 (5)
C22—H220.9300C64—S41.715 (4)
C23—O41.229 (4)C65—C661.398 (6)
C23—O51.270 (4)C65—S51.722 (4)
C23—Cd22.711 (4)C66—C671.406 (6)
C24—O71.241 (4)C66—H660.9300
C24—O61.250 (4)C67—C681.369 (6)
C24—C251.500 (4)C67—H670.9300
C25—C261.3900C68—C711.434 (5)
C25—C301.3900C68—S51.741 (4)
C26—C271.3900C69—N51.327 (5)
C26—H260.9300C69—C701.382 (5)
C27—C281.3900C69—H690.9300
C27—H270.9300C70—C711.400 (5)
C28—C291.3900C70—H700.9300
C28—O81.390 (3)C71—C721.399 (5)
C29—C301.3900C72—C731.449 (6)
C29—H290.9300C72—H720.9300
C30—H300.9300C73—N51.333 (5)
C31—O81.333 (4)C73—H730.9300
C31—C321.3900Cd1—N12.273 (3)
C31—C361.3900Cd1—O22.289 (3)
C32—C331.3900Cd1—N52.310 (3)
C32—H320.9300Cd1—O122.359 (3)
C33—C341.3900Cd1—O112.397 (3)
C33—H330.9300Cd1—O1ii2.410 (3)
C34—C351.3900Cd1—O12.642 (3)
C34—C371.515 (5)Cd2—O7iii2.290 (3)
C35—C361.3900Cd2—N22.346 (3)
C35—H350.9300Cd2—O62.353 (3)
C36—H360.9300Cd2—N3iv2.357 (3)
C37—O101.253 (5)Cd2—O42.377 (3)
C37—O91.277 (5)Cd2—O52.396 (3)
C38—N21.359 (5)Cd3—O10v2.291 (3)
C38—C391.427 (5)Cd3—O102.291 (3)
C38—H380.9300Cd3—N4vi2.351 (3)
C39—C401.384 (5)Cd3—N4vii2.351 (3)
C39—H390.9300Cd3—O1Wv2.373 (3)
C40—C411.402 (6)Cd3—O1W2.373 (3)
C40—C431.464 (6)N6—O121.245 (5)
C41—C421.370 (5)N6—O111.262 (4)
C41—H410.9300N6—O131.325 (5)
C42—N21.322 (5)O1W—H1X0.8500
C42—H420.9300O1W—H1Y0.8500
N1—C1—C2124.0 (4)C52—C53—C54126.3 (4)
N1—C1—H1118.0C52—C53—C50124.4 (5)
C2—C1—H1118.0C54—C53—C50109.2 (5)
C1—C2—C3119.0 (4)C55—C54—C53115.3 (4)
C1—C2—H2120.5C55—C54—H54122.3
C3—C2—H2120.5C53—C54—H54122.3
C4—C3—C2116.7 (3)N3—C55—C54118.1 (4)
C4—C3—C6121.9 (4)N3—C55—H55120.9
C2—C3—C6121.2 (4)C54—C55—H55120.9
C5—C4—C3118.7 (4)N4—C56—C57120.4 (4)
C5—C4—H4120.7N4—C56—H56119.8
C3—C4—H4120.7C57—C56—H56119.8
N1—C5—C4125.5 (4)C56—C57—C58118.6 (4)
N1—C5—H5117.3C56—C57—H57120.7
C4—C5—H5117.3C58—C57—H57120.7
C7—C6—C3131.0 (4)C59—C58—C57117.5 (4)
C7—C6—S1110.8 (3)C59—C58—C61121.9 (4)
C3—C6—S1118.2 (3)C57—C58—C61120.5 (3)
C6—C7—C8112.8 (4)C60—C59—C58119.3 (4)
C6—C7—H7123.6C60—C59—H59120.4
C8—C7—H7123.6C58—C59—H59120.4
C9—C8—C7113.2 (4)N4—C60—C59123.2 (4)
C9—C8—H8123.4N4—C60—H60118.4
C7—C8—H8123.4C59—C60—H60118.4
C8—C9—C9i129.1 (4)C62—C61—C58130.3 (4)
C8—C9—S1112.4 (3)C62—C61—S4110.1 (3)
C9i—C9—S1118.5 (4)C58—C61—S4119.5 (3)
O1—C10—O2118.8 (4)C61—C62—C63113.5 (4)
O1—C10—C11119.9 (4)C61—C62—H62123.3
O2—C10—C11121.3 (3)C63—C62—H62123.3
C12—C11—C16120.7 (3)C64—C63—C62112.5 (4)
C12—C11—C10121.8 (3)C64—C63—H63123.8
C16—C11—C10117.5 (4)C62—C63—H63123.8
C13—C12—C11119.9 (3)C63—C64—C65127.2 (4)
C13—C12—H12120.1C63—C64—S4111.3 (3)
C11—C12—H12120.1C65—C64—S4121.4 (3)
C12—C13—C14121.2 (4)C66—C65—C64131.9 (4)
C12—C13—H13119.4C66—C65—S5107.8 (3)
C14—C13—H13119.4C64—C65—S5120.0 (3)
C13—C14—O3118.9 (3)C65—C66—C67116.4 (4)
C13—C14—C15120.9 (4)C65—C66—H66121.8
O3—C14—C15120.2 (3)C67—C66—H66121.8
C14—C15—C16117.9 (3)C68—C67—C66110.9 (4)
C14—C15—H15121.1C68—C67—H67124.5
C16—C15—H15121.1C66—C67—H67124.5
C11—C16—C15119.3 (4)C67—C68—C71128.9 (4)
C11—C16—H16120.3C67—C68—S5111.5 (3)
C15—C16—H16120.3C71—C68—S5119.5 (3)
C18—C17—O3116.8 (4)N5—C69—C70125.6 (4)
C18—C17—C22121.3 (4)N5—C69—H69117.2
O3—C17—C22121.5 (4)C70—C69—H69117.2
C17—C18—C19120.9 (4)C69—C70—C71118.3 (4)
C17—C18—H18119.6C69—C70—H70120.8
C19—C18—H18119.5C71—C70—H70120.8
C20—C19—C18116.9 (4)C72—C71—C70117.5 (4)
C20—C19—H19121.5C72—C71—C68120.3 (4)
C18—C19—H19121.5C70—C71—C68122.0 (4)
C19—C20—C21123.2 (4)C71—C72—C73119.3 (4)
C19—C20—C23117.0 (4)C71—C72—H72120.3
C21—C20—C23119.8 (4)C73—C72—H72120.3
C22—C21—C20117.3 (4)N5—C73—C72121.0 (4)
C22—C21—H21121.3N5—C73—H73119.5
C20—C21—H21121.3C72—C73—H73119.5
C17—C22—C21120.1 (4)N1—Cd1—O290.68 (10)
C17—C22—H22119.9N1—Cd1—N5170.12 (11)
C21—C22—H22119.9O2—Cd1—N597.39 (11)
O4—C23—O5123.3 (4)N1—Cd1—O1294.83 (12)
O4—C23—C20122.5 (4)O2—Cd1—O1286.05 (11)
O5—C23—C20114.2 (4)N5—Cd1—O1291.42 (12)
O4—C23—Cd261.2 (2)N1—Cd1—O1189.05 (11)
O5—C23—Cd262.1 (2)O2—Cd1—O11140.50 (10)
C20—C23—Cd2175.9 (3)N5—Cd1—O1188.34 (11)
O7—C24—O6120.6 (4)O12—Cd1—O1154.65 (10)
O7—C24—C25118.0 (4)N1—Cd1—O1ii84.97 (10)
O6—C24—C25121.3 (3)O2—Cd1—O1ii126.42 (10)
C26—C25—C30120.0N5—Cd1—O1ii85.65 (11)
C26—C25—C24120.4 (2)O12—Cd1—O1ii147.52 (10)
C30—C25—C24119.5 (2)O11—Cd1—O1ii92.89 (10)
C25—C26—C27120.0N1—Cd1—O192.83 (10)
C25—C26—H26120.0O2—Cd1—O151.04 (9)
C27—C26—H26120.0N5—Cd1—O187.86 (10)
C28—C27—C26120.0O12—Cd1—O1136.48 (10)
C28—C27—H27120.0O11—Cd1—O1168.33 (9)
C26—C27—H27120.0O1ii—Cd1—O175.82 (10)
C29—C28—C27120.0O7iii—Cd2—N291.21 (11)
C29—C28—O8118.0 (3)O7iii—Cd2—O6128.42 (10)
C27—C28—O8122.0 (3)N2—Cd2—O686.11 (10)
C28—C29—C30120.0O7iii—Cd2—N3iv85.95 (11)
C28—C29—H29120.0N2—Cd2—N3iv173.59 (10)
C30—C29—H29120.0O6—Cd2—N3iv91.14 (11)
C29—C30—C25120.0O7iii—Cd2—O4145.75 (10)
C29—C30—H30120.0N2—Cd2—O496.40 (10)
C25—C30—H30120.0O6—Cd2—O485.49 (9)
O8—C31—C32125.7 (2)N3iv—Cd2—O489.16 (10)
O8—C31—C36114.1 (2)O7iii—Cd2—O591.37 (10)
C32—C31—C36120.0N2—Cd2—O594.04 (10)
C33—C32—C31120.0O6—Cd2—O5140.21 (10)
C33—C32—H32120.0N3iv—Cd2—O591.78 (10)
C31—C32—H32120.0O4—Cd2—O554.89 (10)
C32—C33—C34120.0O7iii—Cd2—C23119.07 (12)
C32—C33—H33120.0N2—Cd2—C2396.29 (10)
C34—C33—H33120.0O6—Cd2—C23112.41 (12)
C35—C34—C33120.0N3iv—Cd2—C2390.12 (11)
C35—C34—C37120.8 (2)O4—Cd2—C2326.96 (10)
C33—C34—C37119.1 (2)O5—Cd2—C2327.94 (10)
C34—C35—C36120.0O10v—Cd3—O10180.0
C34—C35—H35120.0O10v—Cd3—N4vi85.54 (11)
C36—C35—H35120.0O10—Cd3—N4vi94.46 (11)
C35—C36—C31120.0O10v—Cd3—N4vii94.46 (11)
C35—C36—H36120.0O10—Cd3—N4vii85.54 (11)
C31—C36—H36120.0N4vi—Cd3—N4vii180.00 (9)
O10—C37—O9120.6 (4)O10v—Cd3—O1Wv87.69 (10)
O10—C37—C34118.2 (4)O10—Cd3—O1Wv92.31 (10)
O9—C37—C34121.2 (4)N4vi—Cd3—O1Wv91.02 (11)
N2—C38—C39118.1 (4)N4vii—Cd3—O1Wv88.98 (11)
N2—C38—H38120.9O10v—Cd3—O1W92.31 (10)
C39—C38—H38120.9O10—Cd3—O1W87.69 (10)
C40—C39—C38120.4 (4)N4vi—Cd3—O1W88.98 (11)
C40—C39—H39119.8N4vii—Cd3—O1W91.02 (11)
C38—C39—H39119.8O1Wv—Cd3—O1W180.0
C39—C40—C41118.5 (4)C5—N1—C1115.7 (3)
C39—C40—C43125.3 (4)C5—N1—Cd1129.2 (3)
C41—C40—C43116.1 (4)C1—N1—Cd1114.9 (3)
C42—C41—C40118.4 (4)C42—N2—C38121.0 (3)
C42—C41—H41120.8C42—N2—Cd2121.3 (3)
C40—C41—H41120.8C38—N2—Cd2117.7 (3)
N2—C42—C41123.3 (4)C51—N3—C55123.6 (4)
N2—C42—H42118.3C51—N3—Cd2viii117.6 (3)
C41—C42—H42118.3C55—N3—Cd2viii118.4 (3)
C44—C43—C40132.6 (5)C60—N4—C56120.9 (4)
C44—C43—S2107.3 (4)C60—N4—Cd3ix124.3 (3)
C40—C43—S2120.0 (4)C56—N4—Cd3ix114.6 (3)
C43—C44—C45120.5 (6)C69—N5—C73117.9 (4)
C43—C44—H44119.8C69—N5—Cd1124.9 (3)
C45—C44—H44119.8C73—N5—Cd1117.1 (3)
C44—C45—C46109.2 (5)O12—N6—O11121.1 (4)
C44—C45—H45125.4O12—N6—O13117.6 (4)
C46—C45—H45125.4O11—N6—O13120.4 (4)
C45—C46—C47121.8 (4)C10—O1—Cd1ii165.1 (3)
C45—C46—S2109.6 (3)C10—O1—Cd186.4 (2)
C47—C46—S2128.5 (4)Cd1ii—O1—Cd1104.18 (10)
C48—C47—C46121.9 (4)C10—O2—Cd1103.4 (2)
C48—C47—S3109.0 (3)C17—O3—C14121.1 (3)
C46—C47—S3129.0 (4)C23—O4—Cd291.8 (2)
C47—C48—C49110.3 (5)C23—O5—Cd290.0 (2)
C47—C48—H48124.9C24—O6—Cd2170.5 (2)
C49—C48—H48124.9C24—O7—Cd2iii107.1 (3)
C50—C49—C48118.8 (6)C31—O8—C28116.2 (3)
C50—C49—H49120.6C37—O10—Cd3129.4 (3)
C48—C49—H49120.6N6—O11—Cd190.9 (2)
C49—C50—C53133.9 (5)N6—O12—Cd193.1 (2)
C49—C50—S3107.0 (4)Cd3—O1W—H1X109.2
C53—C50—S3119.0 (4)Cd3—O1W—H1Y110.0
N3—C51—C52120.5 (4)H1X—O1W—H1Y105.2
N3—C51—H51119.7C9—S1—C690.68 (19)
C52—C51—H51119.7C46—S2—C4393.3 (2)
C53—C52—C51115.9 (5)C50—S3—C4794.8 (2)
C53—C52—H52122.0C64—S4—C6192.6 (2)
C51—C52—H52122.0C65—S5—C6893.20 (19)
N1—C1—C2—C31.4 (6)C50—C53—C54—C55177.9 (4)
C1—C2—C3—C45.4 (6)C53—C54—C55—N31.6 (6)
C1—C2—C3—C6179.1 (4)N4—C56—C57—C580.9 (5)
C2—C3—C4—C54.1 (5)C56—C57—C58—C591.7 (5)
C6—C3—C4—C5179.5 (3)C56—C57—C58—C61177.5 (3)
C3—C4—C5—N11.7 (6)C57—C58—C59—C603.3 (5)
C4—C3—C6—C71.7 (6)C61—C58—C59—C60179.1 (4)
C2—C3—C6—C7173.5 (4)C58—C59—C60—N44.4 (6)
C4—C3—C6—S1179.5 (3)C59—C58—C61—C6212.1 (6)
C2—C3—C6—S15.3 (5)C57—C58—C61—C62163.6 (4)
C3—C6—C7—C8177.0 (4)C59—C58—C61—S4169.9 (3)
S1—C6—C7—C81.9 (4)C57—C58—C61—S414.5 (5)
C6—C7—C8—C91.0 (5)C58—C61—C62—C63179.5 (4)
C7—C8—C9—C9i178.7 (5)S4—C61—C62—C631.3 (4)
C7—C8—C9—S10.4 (5)C61—C62—C63—C641.0 (5)
O1—C10—C11—C120.7 (5)C62—C63—C64—C65176.4 (4)
O2—C10—C11—C12180.0 (3)C62—C63—C64—S40.2 (5)
O1—C10—C11—C16178.0 (3)C63—C64—C65—C666.4 (8)
O2—C10—C11—C161.3 (5)S4—C64—C65—C66169.9 (4)
C16—C11—C12—C133.0 (6)C63—C64—C65—S5178.8 (4)
C10—C11—C12—C13178.3 (3)S4—C64—C65—S52.5 (5)
C11—C12—C13—C142.3 (6)C64—C65—C66—C67177.4 (5)
C12—C13—C14—O3176.7 (4)S5—C65—C66—C674.4 (6)
C12—C13—C14—C152.0 (7)C65—C66—C67—C683.8 (7)
C13—C14—C15—C162.4 (7)C66—C67—C68—C71178.7 (4)
O3—C14—C15—C16176.3 (4)C66—C67—C68—S51.4 (6)
C12—C11—C16—C153.5 (6)N5—C69—C70—C710.3 (7)
C10—C11—C16—C15177.8 (4)C69—C70—C71—C723.5 (6)
C14—C15—C16—C113.1 (6)C69—C70—C71—C68178.3 (4)
O3—C17—C18—C19178.4 (4)C67—C68—C71—C72164.4 (5)
C22—C17—C18—C194.6 (7)S5—C68—C71—C7215.6 (5)
C17—C18—C19—C203.2 (6)C67—C68—C71—C7010.3 (7)
C18—C19—C20—C210.8 (6)S5—C68—C71—C70169.7 (3)
C18—C19—C20—C23178.4 (3)C70—C71—C72—C732.7 (6)
C19—C20—C21—C223.2 (6)C68—C71—C72—C73177.6 (4)
C23—C20—C21—C22176.0 (4)C71—C72—C73—N51.5 (7)
C18—C17—C22—C212.0 (7)C4—C5—N1—C15.7 (6)
O3—C17—C22—C21175.5 (4)C4—C5—N1—Cd1179.0 (3)
C20—C21—C22—C171.8 (6)C2—C1—N1—C54.1 (6)
C19—C20—C23—O46.8 (6)C2—C1—N1—Cd1179.9 (3)
C21—C20—C23—O4174.0 (4)C41—C42—N2—C384.8 (6)
C19—C20—C23—O5173.7 (3)C41—C42—N2—Cd2177.7 (3)
C21—C20—C23—O55.6 (5)C39—C38—N2—C421.2 (5)
O7—C24—C25—C26177.4 (3)C39—C38—N2—Cd2178.8 (3)
O6—C24—C25—C261.0 (4)C52—C51—N3—C551.9 (6)
O7—C24—C25—C300.5 (4)C52—C51—N3—Cd2viii175.0 (3)
O6—C24—C25—C30176.0 (3)C54—C55—N3—C511.3 (6)
C30—C25—C26—C270.0C54—C55—N3—Cd2viii171.7 (3)
C24—C25—C26—C27177.0 (3)C59—C60—N4—C563.6 (6)
C25—C26—C27—C280.0C59—C60—N4—Cd3ix177.5 (3)
C26—C27—C28—C290.0C57—C56—N4—C601.8 (6)
C26—C27—C28—O8177.8 (3)C57—C56—N4—Cd3ix176.2 (3)
C27—C28—C29—C300.0C70—C69—N5—C733.9 (7)
O8—C28—C29—C30177.9 (3)C70—C69—N5—Cd1173.8 (4)
C28—C29—C30—C250.0C72—C73—N5—C694.7 (6)
C26—C25—C30—C290.0C72—C73—N5—Cd1173.2 (3)
C24—C25—C30—C29177.0 (3)O2—C10—O1—Cd1ii141.2 (8)
O8—C31—C32—C33175.1 (4)C11—C10—O1—Cd1ii39.5 (12)
C36—C31—C32—C330.0O2—C10—O1—Cd15.5 (3)
C31—C32—C33—C340.0C11—C10—O1—Cd1175.2 (3)
C32—C33—C34—C350.0O1—C10—O2—Cd16.5 (4)
C32—C33—C34—C37176.3 (3)C11—C10—O2—Cd1174.2 (3)
C33—C34—C35—C360.0C18—C17—O3—C14141.7 (4)
C37—C34—C35—C36176.2 (3)C22—C17—O3—C1444.6 (6)
C34—C35—C36—C310.0C13—C14—O3—C17148.1 (4)
O8—C31—C36—C35175.7 (3)C15—C14—O3—C1733.1 (6)
C32—C31—C36—C350.0O5—C23—O4—Cd21.6 (4)
C35—C34—C37—O10175.2 (3)C20—C23—O4—Cd2177.9 (3)
C33—C34—C37—O108.6 (5)O4—C23—O5—Cd21.6 (4)
C35—C34—C37—O92.7 (6)C20—C23—O5—Cd2178.0 (3)
C33—C34—C37—O9173.5 (4)O6—C24—O7—Cd2iii4.4 (4)
N2—C38—C39—C401.3 (6)C25—C24—O7—Cd2iii179.1 (2)
C38—C39—C40—C410.4 (6)C32—C31—O8—C284.8 (5)
C38—C39—C40—C43176.1 (4)C36—C31—O8—C28170.6 (3)
C39—C40—C41—C422.8 (6)C29—C28—O8—C3187.3 (4)
C43—C40—C41—C42179.7 (4)C27—C28—O8—C3190.5 (4)
C40—C41—C42—N25.6 (6)O9—C37—O10—Cd320.8 (7)
C39—C40—C43—C44175.6 (4)C34—C37—O10—Cd3161.3 (2)
C41—C40—C43—C441.0 (7)O12—N6—O11—Cd14.8 (4)
C39—C40—C43—S23.9 (6)O13—N6—O11—Cd1173.1 (4)
C41—C40—C43—S2179.5 (3)O11—N6—O12—Cd14.9 (4)
C40—C43—C44—C45179.1 (4)O13—N6—O12—Cd1173.5 (3)
S2—C43—C44—C451.3 (5)C8—C9—S1—C61.3 (3)
C43—C44—C45—C461.1 (6)C9i—C9—S1—C6179.7 (4)
C44—C45—C46—C47176.7 (4)C7—C6—S1—C91.8 (3)
C44—C45—C46—S20.3 (5)C3—C6—S1—C9177.2 (3)
C45—C46—C47—C48179.4 (4)C45—C46—S2—C430.3 (3)
S2—C46—C47—C484.2 (7)C47—C46—S2—C43177.1 (4)
C45—C46—C47—S31.0 (7)C44—C43—S2—C460.8 (3)
S2—C46—C47—S3177.4 (3)C40—C43—S2—C46179.5 (3)
C46—C47—C48—C49177.9 (4)C49—C50—S3—C471.5 (4)
S3—C47—C48—C490.8 (5)C53—C50—S3—C47177.6 (3)
C47—C48—C49—C500.4 (7)C48—C47—S3—C501.3 (4)
C48—C49—C50—C53177.5 (5)C46—C47—S3—C50177.2 (4)
C48—C49—C50—S31.4 (6)C63—C64—S4—C610.5 (3)
N3—C51—C52—C534.7 (6)C65—C64—S4—C61177.3 (3)
C51—C52—C53—C544.6 (7)C62—C61—S4—C641.0 (3)
C51—C52—C53—C50179.6 (4)C58—C61—S4—C64179.4 (3)
C49—C50—C53—C52172.1 (5)C66—C65—S5—C682.9 (4)
S3—C50—C53—C526.7 (6)C64—C65—S5—C68176.9 (3)
C49—C50—C53—C544.4 (7)C67—C68—S5—C650.9 (4)
S3—C50—C53—C54176.8 (3)C71—C68—S5—C65179.0 (3)
C52—C53—C54—C551.5 (7)
Symmetry codes: (i) x+1, y, z+1; (ii) x, y+1, z+1; (iii) x+2, y+2, z; (iv) x, y, z1; (v) x+1, y+3, z1; (vi) x, y+3, z; (vii) x+1, y, z1; (viii) x, y, z+1; (ix) x1, y, z+1.
 

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