A new Cd^II coordination polymer with a self-penetrating architecture induced by the mol­ecular conformation of a rigid bi­thio­phene ligand

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 Cd^II 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 Cd^II cations, three bpbp ligands, two de­protonated oba²⁻ ligands, one nitrate ligand and one coordinated water mol­ecule in the asymmetric unit. One Cd^II 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.

Computing details

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)]

Crystal data

[Cd5(C14H14O5)4(NO3)2(C18H12N2S2)5(H2O)2]·2C3H7NO	Z = 1
Mr = 3495.28	F(000) = 1680
Triclinic, P1	Dx = 1.322 Mg m^−3
a = 14.444 (4) Å	Mo Kα radiation, λ = 0.71073 Å
b = 17.342 (4) Å	Cell parameters from 2732 reflections
c = 19.351 (5) Å	θ = 2.3–19.0°
α = 68.318 (4)°	µ = 0.81 mm^−1
β = 70.484 (3)°	T = 293 K
γ = 75.994 (3)°	Block, yellow
V = 4206.4 (19) Å^3	0.26 × 0.20 × 0.16 mm

Data collection

Bruker SMART CCD area detector diffractometer	10500 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tube	Rint = 0.046
phi and ω scans	θmax = 26.0°, θmin = 1.2°
Absorption correction: multi-scan (SADABS; Bruker, 2008)	h = −17→16
Tmin = 0.82, Tmax = 0.88	k = −21→12
25017 measured reflections	l = −23→23
16444 independent reflections

Refinement

Refinement on F^2	0 restraints
Least-squares matrix: full	Hydrogen site location: mixed
R[F^2 > 2σ(F^2)] = 0.044	H-atom parameters constrained
wR(F^2) = 0.100	w = 1/[σ^2(Fo^2) + (0.04P)^2 + 0.88P] where P = (Fo^2 + 2Fc^2)/3
S = 1.02	(Δ/σ)max = 0.001
16444 reflections	Δρmax = 0.89 e Å^−3
883 parameters	Δρmin = −0.45 e Å^−3

Special details

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 (Ų)

	x	y	z	Uiso*/Ueq
C1	0.1727 (3)	0.3099 (3)	0.5878 (3)	0.0696 (12)
H1	0.118577	0.298747	0.631010	0.084*
C2	0.2410 (3)	0.2423 (2)	0.5720 (2)	0.0634 (11)
H2	0.232975	0.187933	0.604590	0.076*
C3	0.3229 (3)	0.2576 (2)	0.5055 (2)	0.0577 (10)
C4	0.3343 (3)	0.3433 (3)	0.4625 (2)	0.0591 (10)
H4	0.388911	0.357331	0.420226	0.071*
C5	0.2625 (3)	0.4050 (2)	0.4851 (2)	0.0565 (10)
H5	0.272296	0.460325	0.457156	0.068*
C6	0.3967 (3)	0.1882 (2)	0.4854 (2)	0.0558 (10)
C7	0.4834 (3)	0.1887 (3)	0.4297 (2)	0.0664 (11)
H7	0.506970	0.237340	0.393229	0.080*
C8	0.5342 (3)	0.1079 (3)	0.4328 (3)	0.0641 (11)
H8	0.595358	0.097585	0.399003	0.077*
C9	0.4855 (3)	0.0470 (2)	0.4895 (2)	0.0577 (10)
C10	0.1166 (3)	0.6133 (2)	0.4425 (2)	0.0504 (9)
C11	0.1633 (3)	0.6769 (2)	0.3698 (2)	0.0535 (9)
C12	0.1345 (3)	0.6988 (2)	0.3033 (2)	0.0526 (9)
H12	0.083414	0.675028	0.303188	0.063*
C13	0.1812 (3)	0.7559 (2)	0.2374 (2)	0.0591 (10)
H13	0.162901	0.768936	0.192168	0.071*
C14	0.2548 (3)	0.7942 (3)	0.2368 (2)	0.0611 (10)
C15	0.2865 (3)	0.7740 (3)	0.3035 (2)	0.0719 (12)
H15	0.337840	0.798250	0.302719	0.086*
C16	0.2378 (3)	0.7155 (2)	0.3719 (2)	0.0632 (11)
H16	0.254478	0.702616	0.417753	0.076*
C17	0.3946 (3)	0.8657 (3)	0.1505 (2)	0.0656 (11)
C18	0.4150 (3)	0.9443 (3)	0.1182 (3)	0.0753 (13)
H18	0.363829	0.988223	0.110809	0.090*
C19	0.5159 (3)	0.9622 (3)	0.0943 (2)	0.0634 (11)
H19	0.530564	1.016892	0.074069	0.076*
C20	0.5884 (3)	0.8952 (3)	0.1030 (2)	0.0566 (10)
C21	0.5692 (3)	0.8113 (3)	0.1327 (2)	0.0689 (11)
H21	0.620438	0.766832	0.135572	0.083*
C22	0.4698 (3)	0.7978 (3)	0.1576 (2)	0.0698 (12)
H22	0.454011	0.743422	0.178867	0.084*
C23	0.6940 (3)	0.9138 (3)	0.0800 (2)	0.0540 (9)
C24	0.9136 (3)	1.1541 (3)	−0.0318 (2)	0.0534 (10)
C25	0.82258 (16)	1.21773 (15)	−0.03382 (16)	0.0614 (10)
C26	0.73042 (19)	1.19288 (14)	−0.01539 (15)	0.0637 (11)
H26	0.724458	1.136281	0.000704	0.076*
C27	0.64717 (15)	1.25261 (19)	−0.02100 (16)	0.0716 (12)
H27	0.585507	1.235983	−0.008671	0.086*
C28	0.65608 (18)	1.33721 (17)	−0.04506 (17)	0.0734 (12)
C29	0.7482 (2)	1.36206 (13)	−0.06349 (17)	0.0832 (14)
H29	0.754207	1.418661	−0.079582	0.100*
C30	0.83150 (17)	1.30233 (17)	−0.05787 (17)	0.0715 (12)
H30	0.893160	1.318960	−0.070208	0.086*
C31	0.5597 (2)	1.42883 (18)	−0.12382 (13)	0.0747 (12)
C32	0.62026 (16)	1.40739 (16)	−0.18867 (16)	0.0739 (13)
H32	0.680026	1.372556	−0.186502	0.089*
C33	0.59151 (18)	1.43801 (17)	−0.25675 (13)	0.0602 (10)
H33	0.632035	1.423670	−0.300137	0.072*
C34	0.5022 (2)	1.49008 (17)	−0.25999 (13)	0.0697 (11)
C35	0.44161 (17)	1.51152 (18)	−0.19514 (17)	0.0887 (15)
H35	0.381851	1.546351	−0.197306	0.106*
C36	0.4704 (2)	1.4809 (2)	−0.12706 (14)	0.0859 (15)
H36	0.429840	1.495238	−0.083669	0.103*
C37	0.4693 (3)	1.5184 (3)	−0.3331 (3)	0.0730 (12)
C38	0.9252 (3)	0.8780 (3)	0.2057 (2)	0.0612 (10)
H38	0.950666	0.828563	0.193531	0.073*
C39	0.9266 (3)	0.8844 (3)	0.2767 (2)	0.0637 (11)
H39	0.954448	0.838880	0.311144	0.076*
C40	0.8866 (3)	0.9578 (3)	0.2948 (2)	0.0595 (10)
C41	0.8457 (3)	1.0255 (3)	0.2416 (2)	0.0640 (11)
H41	0.815691	1.074930	0.252907	0.077*
C42	0.8511 (3)	1.0172 (3)	0.1727 (2)	0.0643 (11)
H42	0.829255	1.063690	0.135621	0.077*
C43	0.8784 (3)	0.9700 (3)	0.3677 (2)	0.0708 (12)
C44	0.8384 (3)	1.0328 (4)	0.3950 (3)	0.0944 (18)
H44	0.806933	1.081054	0.365788	0.113*
C45	0.8424 (3)	1.0279 (3)	0.4650 (3)	0.0825 (14)
H45	0.816746	1.070089	0.487801	0.099*
C46	0.8919 (3)	0.9483 (3)	0.4985 (2)	0.0656 (11)
C47	0.9027 (3)	0.9237 (3)	0.5745 (3)	0.0731 (12)
C48	0.9520 (4)	0.8460 (4)	0.6073 (3)	0.0928 (16)
H48	0.979215	0.804554	0.583698	0.111*
C49	0.9550 (4)	0.8391 (4)	0.6805 (3)	0.105 (2)
H49	0.985244	0.790340	0.710139	0.126*
C50	0.9136 (4)	0.9034 (4)	0.7074 (3)	0.0857 (15)
C51	0.8682 (3)	0.9946 (3)	0.8652 (2)	0.0665 (11)
H51	0.839657	1.043085	0.878483	0.080*
C52	0.8706 (3)	0.9916 (3)	0.7929 (3)	0.0766 (13)
H52	0.848582	1.038196	0.755936	0.092*
C53	0.9053 (4)	0.9202 (4)	0.7809 (2)	0.0764 (13)
C54	0.9473 (3)	0.8462 (3)	0.8319 (3)	0.0808 (13)
H54	0.972567	0.796852	0.819561	0.097*
C55	0.9476 (3)	0.8538 (3)	0.9013 (2)	0.0740 (12)
H55	0.974855	0.809518	0.936986	0.089*
C56	−0.4515 (3)	1.3024 (3)	0.5397 (3)	0.0663 (11)
H56	−0.402906	1.321037	0.493939	0.080*
C57	−0.4524 (3)	1.2153 (3)	0.5784 (2)	0.0637 (11)
H57	−0.405351	1.176418	0.558198	0.076*
C58	−0.5287 (3)	1.1878 (2)	0.6507 (2)	0.0567 (10)
C59	−0.6005 (3)	1.2514 (3)	0.6773 (2)	0.0648 (11)
H59	−0.652375	1.236707	0.721604	0.078*
C60	−0.5916 (3)	1.3337 (3)	0.6367 (3)	0.0664 (11)
H60	−0.635715	1.374213	0.656392	0.080*
C61	−0.5349 (3)	1.0981 (3)	0.6912 (2)	0.0592 (10)
C62	−0.6107 (3)	1.0584 (3)	0.7484 (2)	0.0619 (10)
H62	−0.670767	1.086819	0.769347	0.074*
C63	−0.5885 (3)	0.9698 (3)	0.7725 (2)	0.0652 (11)
H63	−0.631771	0.934181	0.811143	0.078*
C64	−0.4960 (3)	0.9425 (2)	0.7323 (2)	0.0597 (10)
C65	−0.4517 (3)	0.8569 (3)	0.7389 (2)	0.0623 (11)
C66	−0.4898 (3)	0.7810 (3)	0.7799 (3)	0.0808 (14)
H66	−0.554229	0.778628	0.811832	0.097*
C67	−0.4255 (3)	0.7083 (3)	0.7702 (3)	0.0907 (16)
H67	−0.440732	0.654072	0.796551	0.109*
C68	−0.3374 (3)	0.7282 (2)	0.7170 (2)	0.0622 (11)
C69	−0.1617 (3)	0.5381 (3)	0.6923 (2)	0.0747 (13)
H69	−0.156947	0.480417	0.716234	0.090*
C70	−0.2443 (3)	0.5865 (3)	0.7239 (2)	0.0717 (12)
H70	−0.292896	0.561861	0.767201	0.086*
C71	−0.2529 (3)	0.6735 (2)	0.6892 (2)	0.0587 (10)
C72	−0.1797 (3)	0.7056 (3)	0.6217 (3)	0.0694 (12)
H72	−0.184067	0.762845	0.595621	0.083*
C73	−0.0969 (3)	0.6488 (3)	0.5930 (3)	0.0709 (12)
H73	−0.048969	0.669839	0.547566	0.085*
Cd1	0.05591 (2)	0.48612 (2)	0.58585 (2)	0.05433 (9)
Cd2	0.88700 (2)	0.93566 (2)	0.03844 (2)	0.05301 (9)
Cd3	0.500000	1.500000	−0.500000	0.06296 (13)
N1	0.1804 (2)	0.39163 (19)	0.54364 (19)	0.0601 (8)
N2	0.8857 (2)	0.9463 (2)	0.15616 (17)	0.0543 (8)
N3	0.9069 (2)	0.9279 (2)	0.91515 (18)	0.0613 (9)
N4	−0.5217 (2)	1.3592 (2)	0.5692 (2)	0.0645 (9)
N5	−0.0885 (2)	0.5668 (2)	0.6307 (2)	0.0644 (9)
N6	0.0909 (3)	0.4257 (3)	0.7277 (2)	0.0854 (12)
O1	0.0487 (2)	0.57931 (16)	0.44411 (15)	0.0646 (7)
O2	0.14331 (19)	0.59383 (16)	0.50247 (16)	0.0629 (7)
O3	0.2961 (2)	0.85451 (19)	0.16965 (17)	0.0842 (10)
O4	0.71609 (19)	0.98527 (18)	0.04817 (16)	0.0643 (7)
O5	0.7569 (2)	0.84938 (18)	0.09609 (15)	0.0665 (7)
O6	0.90929 (19)	1.07790 (18)	−0.01456 (15)	0.0633 (7)
O7	0.9947 (2)	1.17968 (17)	−0.05139 (16)	0.0663 (7)
O8	0.5755 (2)	1.3992 (2)	−0.05403 (18)	0.0913 (10)
O9	0.3839 (3)	1.5599 (2)	−0.3362 (2)	0.1087 (12)
O10	0.5294 (2)	1.50238 (17)	−0.39162 (17)	0.0674 (7)
O11	0.0342 (2)	0.39058 (18)	0.71479 (17)	0.0713 (8)
O12	0.1250 (2)	0.4899 (2)	0.67895 (17)	0.0788 (9)
O13	0.1019 (3)	0.4039 (2)	0.7981 (2)	0.1005 (11)
O1W	0.3304 (2)	1.54442 (17)	−0.44745 (17)	0.0749 (8)
H1X	0.299624	1.558041	−0.481712	0.090*
H1Y	0.303614	1.503741	−0.411342	0.090*
S1	0.37485 (7)	0.08554 (6)	0.54143 (6)	0.0606 (3)
S2	0.92693 (9)	0.89127 (8)	0.43688 (6)	0.0733 (3)
S3	0.86383 (9)	0.97931 (8)	0.63851 (6)	0.0793 (3)
S4	−0.43655 (8)	1.02507 (7)	0.66562 (6)	0.0641 (3)
S5	−0.33477 (7)	0.83594 (6)	0.68149 (6)	0.0609 (3)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
C1	0.060 (3)	0.065 (3)	0.077 (3)	−0.013 (2)	−0.008 (2)	−0.021 (2)
C2	0.051 (2)	0.051 (3)	0.074 (3)	−0.0034 (19)	−0.010 (2)	−0.012 (2)
C3	0.048 (2)	0.054 (3)	0.073 (3)	−0.0007 (18)	−0.022 (2)	−0.021 (2)
C4	0.048 (2)	0.070 (3)	0.058 (2)	−0.015 (2)	−0.0087 (19)	−0.020 (2)
C5	0.051 (2)	0.059 (3)	0.056 (2)	−0.0117 (19)	−0.011 (2)	−0.0150 (19)
C6	0.047 (2)	0.058 (3)	0.070 (3)	−0.0090 (18)	−0.019 (2)	−0.025 (2)
C7	0.057 (3)	0.073 (3)	0.063 (3)	−0.011 (2)	−0.010 (2)	−0.018 (2)
C8	0.055 (2)	0.059 (3)	0.076 (3)	0.001 (2)	−0.016 (2)	−0.027 (2)
C9	0.053 (2)	0.063 (2)	0.059 (3)	−0.010 (2)	−0.016 (2)	−0.020 (2)
C10	0.044 (2)	0.053 (2)	0.055 (2)	−0.0109 (17)	−0.0058 (18)	−0.0217 (19)
C11	0.039 (2)	0.055 (2)	0.058 (2)	−0.0110 (17)	−0.0046 (18)	−0.0134 (19)
C12	0.041 (2)	0.065 (3)	0.053 (2)	−0.0146 (18)	−0.0158 (18)	−0.0127 (19)
C13	0.049 (2)	0.078 (3)	0.053 (2)	−0.015 (2)	−0.0221 (19)	−0.013 (2)
C14	0.055 (2)	0.070 (3)	0.055 (2)	−0.023 (2)	−0.024 (2)	0.001 (2)
C15	0.062 (3)	0.083 (3)	0.073 (3)	−0.036 (2)	−0.025 (2)	−0.005 (2)
C16	0.062 (3)	0.068 (3)	0.068 (3)	−0.022 (2)	−0.031 (2)	−0.011 (2)
C17	0.053 (3)	0.075 (3)	0.060 (3)	−0.028 (2)	−0.016 (2)	0.001 (2)
C18	0.054 (3)	0.091 (3)	0.075 (3)	−0.025 (2)	−0.025 (2)	−0.003 (3)
C19	0.051 (2)	0.070 (3)	0.058 (3)	−0.019 (2)	−0.011 (2)	−0.005 (2)
C20	0.051 (2)	0.064 (3)	0.056 (2)	−0.023 (2)	−0.0177 (19)	−0.009 (2)
C21	0.055 (3)	0.076 (3)	0.072 (3)	−0.019 (2)	−0.021 (2)	−0.009 (2)
C22	0.061 (3)	0.067 (3)	0.075 (3)	−0.020 (2)	−0.021 (2)	−0.005 (2)
C23	0.052 (2)	0.067 (3)	0.051 (2)	−0.013 (2)	−0.0195 (19)	−0.020 (2)
C24	0.058 (3)	0.068 (3)	0.033 (2)	−0.015 (2)	−0.0192 (18)	−0.0037 (18)
C25	0.056 (2)	0.067 (3)	0.055 (2)	−0.002 (2)	−0.018 (2)	−0.013 (2)
C26	0.056 (3)	0.073 (3)	0.055 (2)	−0.010 (2)	−0.018 (2)	−0.008 (2)
C27	0.051 (2)	0.093 (4)	0.062 (3)	−0.013 (2)	−0.015 (2)	−0.012 (2)
C28	0.067 (3)	0.068 (3)	0.068 (3)	0.017 (2)	−0.019 (2)	−0.018 (2)
C29	0.078 (3)	0.068 (3)	0.083 (3)	0.012 (3)	−0.024 (3)	−0.012 (2)
C30	0.070 (3)	0.060 (3)	0.084 (3)	−0.013 (2)	−0.025 (2)	−0.016 (2)
C31	0.081 (3)	0.073 (3)	0.062 (3)	−0.014 (2)	−0.025 (3)	−0.005 (2)
C32	0.060 (3)	0.075 (3)	0.065 (3)	0.023 (2)	−0.018 (2)	−0.016 (2)
C33	0.049 (2)	0.065 (3)	0.066 (3)	−0.0108 (19)	−0.011 (2)	−0.023 (2)
C34	0.069 (3)	0.065 (3)	0.076 (3)	−0.004 (2)	−0.029 (2)	−0.017 (2)
C35	0.068 (3)	0.098 (4)	0.088 (4)	0.033 (3)	−0.029 (3)	−0.036 (3)
C36	0.073 (3)	0.102 (4)	0.074 (3)	0.029 (3)	−0.027 (3)	−0.037 (3)
C37	0.068 (3)	0.071 (3)	0.081 (3)	0.011 (2)	−0.031 (3)	−0.028 (3)
C38	0.063 (3)	0.072 (3)	0.049 (2)	−0.015 (2)	−0.018 (2)	−0.015 (2)
C39	0.063 (3)	0.074 (3)	0.051 (2)	−0.017 (2)	−0.022 (2)	−0.005 (2)
C40	0.058 (2)	0.078 (3)	0.049 (2)	−0.025 (2)	−0.0141 (19)	−0.018 (2)
C41	0.062 (3)	0.085 (3)	0.052 (2)	−0.017 (2)	−0.009 (2)	−0.031 (2)
C42	0.065 (3)	0.073 (3)	0.052 (2)	−0.009 (2)	−0.016 (2)	−0.017 (2)
C43	0.069 (3)	0.100 (4)	0.052 (3)	−0.041 (2)	−0.015 (2)	−0.016 (2)
C44	0.083 (3)	0.156 (5)	0.073 (3)	−0.057 (3)	0.025 (3)	−0.084 (3)
C45	0.080 (3)	0.108 (4)	0.064 (3)	−0.018 (3)	−0.020 (3)	−0.028 (3)
C46	0.075 (3)	0.086 (3)	0.046 (2)	−0.037 (2)	−0.017 (2)	−0.016 (2)
C47	0.077 (3)	0.092 (4)	0.062 (3)	−0.022 (3)	−0.029 (2)	−0.022 (2)
C48	0.097 (4)	0.126 (5)	0.069 (3)	−0.014 (3)	−0.035 (3)	−0.036 (3)
C49	0.090 (4)	0.171 (6)	0.099 (4)	−0.061 (4)	−0.003 (3)	−0.084 (4)
C50	0.087 (3)	0.133 (5)	0.062 (3)	−0.056 (3)	−0.020 (3)	−0.033 (3)
C51	0.069 (3)	0.083 (3)	0.051 (3)	−0.016 (2)	−0.022 (2)	−0.016 (2)
C52	0.076 (3)	0.098 (4)	0.062 (3)	−0.021 (3)	−0.026 (2)	−0.019 (3)
C53	0.079 (3)	0.109 (4)	0.051 (3)	−0.047 (3)	−0.017 (2)	−0.014 (3)
C54	0.078 (3)	0.099 (4)	0.075 (3)	−0.027 (3)	−0.010 (3)	−0.039 (3)
C55	0.086 (3)	0.081 (3)	0.063 (3)	0.010 (3)	−0.034 (2)	−0.033 (2)
C56	0.059 (3)	0.061 (3)	0.083 (3)	0.006 (2)	−0.027 (2)	−0.030 (2)
C57	0.058 (3)	0.070 (3)	0.072 (3)	−0.009 (2)	−0.021 (2)	−0.029 (2)
C58	0.056 (2)	0.064 (3)	0.060 (3)	−0.007 (2)	−0.024 (2)	−0.024 (2)
C59	0.056 (2)	0.056 (3)	0.073 (3)	0.006 (2)	−0.015 (2)	−0.019 (2)
C60	0.055 (3)	0.064 (3)	0.081 (3)	−0.003 (2)	−0.024 (2)	−0.022 (2)
C61	0.062 (3)	0.060 (3)	0.054 (2)	0.011 (2)	−0.022 (2)	−0.023 (2)
C62	0.059 (3)	0.069 (3)	0.058 (3)	−0.007 (2)	−0.012 (2)	−0.025 (2)
C63	0.060 (3)	0.067 (3)	0.066 (3)	−0.014 (2)	−0.012 (2)	−0.020 (2)
C64	0.058 (3)	0.057 (3)	0.064 (3)	−0.007 (2)	−0.013 (2)	−0.023 (2)
C65	0.052 (2)	0.062 (3)	0.068 (3)	−0.011 (2)	−0.007 (2)	−0.021 (2)
C66	0.064 (3)	0.072 (3)	0.081 (3)	−0.018 (2)	0.007 (2)	−0.014 (2)
C67	0.069 (3)	0.057 (3)	0.101 (4)	0.007 (2)	0.017 (3)	−0.020 (3)
C68	0.059 (3)	0.055 (3)	0.067 (3)	0.001 (2)	−0.014 (2)	−0.020 (2)
C69	0.072 (3)	0.062 (3)	0.060 (3)	−0.015 (2)	0.017 (2)	−0.014 (2)
C70	0.069 (3)	0.064 (3)	0.063 (3)	−0.006 (2)	−0.003 (2)	−0.015 (2)
C71	0.052 (2)	0.058 (3)	0.063 (3)	−0.0159 (19)	−0.005 (2)	−0.019 (2)
C72	0.058 (3)	0.059 (3)	0.081 (3)	−0.011 (2)	−0.009 (2)	−0.016 (2)
C73	0.064 (3)	0.063 (3)	0.072 (3)	−0.014 (2)	0.000 (2)	−0.019 (2)
Cd1	0.04828 (17)	0.05492 (19)	0.05647 (18)	−0.00917 (13)	−0.01139 (13)	−0.01500 (14)
Cd2	0.04654 (16)	0.0747 (2)	0.04245 (16)	−0.01533 (13)	−0.01361 (12)	−0.01781 (14)
Cd3	0.0550 (3)	0.0588 (3)	0.0784 (3)	−0.0083 (2)	−0.0264 (2)	−0.0176 (2)
N1	0.053 (2)	0.048 (2)	0.075 (2)	−0.0108 (15)	−0.0144 (18)	−0.0133 (17)
N2	0.0489 (18)	0.073 (2)	0.0479 (18)	−0.0144 (16)	−0.0188 (15)	−0.0175 (17)
N3	0.058 (2)	0.080 (3)	0.050 (2)	−0.0182 (18)	−0.0147 (16)	−0.0205 (18)
N4	0.059 (2)	0.068 (2)	0.067 (2)	−0.0083 (18)	−0.0242 (19)	−0.0170 (18)
N5	0.062 (2)	0.065 (2)	0.061 (2)	−0.0157 (17)	−0.0079 (18)	−0.0179 (18)
N6	0.093 (3)	0.103 (3)	0.063 (3)	−0.026 (3)	−0.029 (2)	−0.015 (2)
O1	0.0607 (17)	0.0610 (18)	0.0709 (19)	−0.0137 (14)	−0.0149 (14)	−0.0188 (14)
O2	0.0618 (17)	0.0597 (17)	0.0572 (17)	−0.0142 (13)	−0.0092 (14)	−0.0098 (14)
O3	0.0599 (18)	0.098 (2)	0.068 (2)	−0.0305 (16)	−0.0289 (15)	0.0258 (17)
O4	0.0528 (16)	0.072 (2)	0.0687 (18)	−0.0199 (14)	−0.0129 (14)	−0.0186 (15)
O5	0.0551 (17)	0.078 (2)	0.0645 (18)	−0.0235 (15)	−0.0152 (14)	−0.0125 (15)
O6	0.0540 (16)	0.069 (2)	0.0574 (17)	−0.0137 (14)	−0.0074 (13)	−0.0128 (14)
O7	0.0568 (17)	0.0748 (19)	0.0696 (19)	−0.0111 (14)	−0.0204 (14)	−0.0210 (15)
O8	0.079 (2)	0.105 (3)	0.078 (2)	0.0255 (19)	−0.0324 (18)	−0.0293 (19)
O9	0.087 (2)	0.132 (3)	0.099 (3)	0.038 (2)	−0.042 (2)	−0.046 (2)
O10	0.0612 (17)	0.0731 (19)	0.0719 (19)	−0.0198 (14)	−0.0202 (15)	−0.0188 (16)
O11	0.0649 (18)	0.073 (2)	0.078 (2)	−0.0173 (15)	−0.0238 (16)	−0.0175 (16)
O12	0.082 (2)	0.092 (2)	0.064 (2)	−0.0370 (18)	−0.0268 (17)	−0.0041 (17)
O13	0.097 (3)	0.113 (3)	0.098 (3)	−0.033 (2)	−0.019 (2)	−0.034 (2)
O1W	0.0625 (18)	0.073 (2)	0.091 (2)	−0.0073 (14)	−0.0319 (16)	−0.0185 (16)
S1	0.0528 (6)	0.0564 (6)	0.0700 (7)	−0.0063 (5)	−0.0139 (5)	−0.0205 (5)
S2	0.0842 (8)	0.0907 (9)	0.0560 (7)	−0.0274 (6)	−0.0218 (6)	−0.0230 (6)
S3	0.0816 (8)	0.1113 (10)	0.0554 (7)	−0.0332 (7)	−0.0209 (6)	−0.0233 (6)
S4	0.0538 (6)	0.0595 (7)	0.0708 (7)	−0.0062 (5)	−0.0089 (5)	−0.0195 (5)
S5	0.0545 (6)	0.0565 (6)	0.0671 (7)	−0.0113 (5)	−0.0082 (5)	−0.0193 (5)

Geometric parameters (Å, º)

C1—N1	1.366 (5)	C43—C44	1.309 (6)
C1—C2	1.396 (5)	C43—S2	1.721 (5)
C1—H1	0.9300	C44—C45	1.347 (6)
C2—C3	1.417 (5)	C44—H44	0.9300
C2—H2	0.9300	C45—C46	1.417 (6)
C3—C4	1.428 (5)	C45—H45	0.9300
C3—C6	1.478 (5)	C46—C47	1.422 (6)
C4—C5	1.384 (5)	C46—S2	1.699 (4)
C4—H4	0.9300	C47—C48	1.391 (6)
C5—N1	1.337 (4)	C47—S3	1.714 (5)
C5—H5	0.9300	C48—C49	1.391 (6)
C6—C7	1.351 (5)	C48—H48	0.9300
C6—S1	1.749 (4)	C49—C50	1.331 (7)
C7—C8	1.406 (5)	C49—H49	0.9300
C7—H7	0.9300	C50—C53	1.516 (6)
C8—C9	1.341 (5)	C50—S3	1.706 (5)
C8—H8	0.9300	C51—N3	1.344 (5)
C9—C9^i	1.515 (8)	C51—C52	1.408 (6)
C9—S1	1.707 (4)	C51—H51	0.9300
C10—O1	1.247 (4)	C52—C53	1.294 (6)
C10—O2	1.248 (4)	C52—H52	0.9300
C10—C11	1.493 (5)	C53—C54	1.441 (7)
C11—C12	1.375 (5)	C54—C55	1.398 (6)
C11—C16	1.416 (5)	C54—H54	0.9300
C12—C13	1.370 (5)	C55—N3	1.360 (5)
C12—H12	0.9300	C55—H55	0.9300
C13—C14	1.379 (5)	C56—N4	1.367 (5)
C13—H13	0.9300	C56—C57	1.418 (6)
C14—O3	1.385 (4)	C56—H56	0.9300
C14—C15	1.409 (5)	C57—C58	1.459 (5)
C15—C16	1.417 (5)	C57—H57	0.9300
C15—H15	0.9300	C58—C59	1.437 (5)
C16—H16	0.9300	C58—C61	1.471 (5)
C17—C18	1.333 (6)	C59—C60	1.364 (5)
C17—O3	1.388 (4)	C59—H59	0.9300
C17—C22	1.396 (6)	C60—N4	1.351 (5)
C18—C19	1.448 (5)	C60—H60	0.9300
C18—H18	0.9300	C61—C62	1.375 (5)
C19—C20	1.363 (5)	C61—S4	1.729 (4)
C19—H19	0.9300	C62—C63	1.418 (5)
C20—C21	1.413 (5)	C62—H62	0.9300
C20—C23	1.519 (5)	C63—C64	1.373 (5)
C21—C22	1.402 (5)	C63—H63	0.9300
C21—H21	0.9300	C64—C65	1.444 (5)
C22—H22	0.9300	C64—S4	1.715 (4)
C23—O4	1.229 (4)	C65—C66	1.398 (6)
C23—O5	1.270 (4)	C65—S5	1.722 (4)
C23—Cd2	2.711 (4)	C66—C67	1.406 (6)
C24—O7	1.241 (4)	C66—H66	0.9300
C24—O6	1.250 (4)	C67—C68	1.369 (6)
C24—C25	1.500 (4)	C67—H67	0.9300
C25—C26	1.3900	C68—C71	1.434 (5)
C25—C30	1.3900	C68—S5	1.741 (4)
C26—C27	1.3900	C69—N5	1.327 (5)
C26—H26	0.9300	C69—C70	1.382 (5)
C27—C28	1.3900	C69—H69	0.9300
C27—H27	0.9300	C70—C71	1.400 (5)
C28—C29	1.3900	C70—H70	0.9300
C28—O8	1.390 (3)	C71—C72	1.399 (5)
C29—C30	1.3900	C72—C73	1.449 (6)
C29—H29	0.9300	C72—H72	0.9300
C30—H30	0.9300	C73—N5	1.333 (5)
C31—O8	1.333 (4)	C73—H73	0.9300
C31—C32	1.3900	Cd1—N1	2.273 (3)
C31—C36	1.3900	Cd1—O2	2.289 (3)
C32—C33	1.3900	Cd1—N5	2.310 (3)
C32—H32	0.9300	Cd1—O12	2.359 (3)
C33—C34	1.3900	Cd1—O11	2.397 (3)
C33—H33	0.9300	Cd1—O1^ii	2.410 (3)
C34—C35	1.3900	Cd1—O1	2.642 (3)
C34—C37	1.515 (5)	Cd2—O7^iii	2.290 (3)
C35—C36	1.3900	Cd2—N2	2.346 (3)
C35—H35	0.9300	Cd2—O6	2.353 (3)
C36—H36	0.9300	Cd2—N3^iv	2.357 (3)
C37—O10	1.253 (5)	Cd2—O4	2.377 (3)
C37—O9	1.277 (5)	Cd2—O5	2.396 (3)
C38—N2	1.359 (5)	Cd3—O10^v	2.291 (3)
C38—C39	1.427 (5)	Cd3—O10	2.291 (3)
C38—H38	0.9300	Cd3—N4^vi	2.351 (3)
C39—C40	1.384 (5)	Cd3—N4^vii	2.351 (3)
C39—H39	0.9300	Cd3—O1W^v	2.373 (3)
C40—C41	1.402 (6)	Cd3—O1W	2.373 (3)
C40—C43	1.464 (6)	N6—O12	1.245 (5)
C41—C42	1.370 (5)	N6—O11	1.262 (4)
C41—H41	0.9300	N6—O13	1.325 (5)
C42—N2	1.322 (5)	O1W—H1X	0.8500
C42—H42	0.9300	O1W—H1Y	0.8500
N1—C1—C2	124.0 (4)	C52—C53—C54	126.3 (4)
N1—C1—H1	118.0	C52—C53—C50	124.4 (5)
C2—C1—H1	118.0	C54—C53—C50	109.2 (5)
C1—C2—C3	119.0 (4)	C55—C54—C53	115.3 (4)
C1—C2—H2	120.5	C55—C54—H54	122.3
C3—C2—H2	120.5	C53—C54—H54	122.3
C4—C3—C2	116.7 (3)	N3—C55—C54	118.1 (4)
C4—C3—C6	121.9 (4)	N3—C55—H55	120.9
C2—C3—C6	121.2 (4)	C54—C55—H55	120.9
C5—C4—C3	118.7 (4)	N4—C56—C57	120.4 (4)
C5—C4—H4	120.7	N4—C56—H56	119.8
C3—C4—H4	120.7	C57—C56—H56	119.8
N1—C5—C4	125.5 (4)	C56—C57—C58	118.6 (4)
N1—C5—H5	117.3	C56—C57—H57	120.7
C4—C5—H5	117.3	C58—C57—H57	120.7
C7—C6—C3	131.0 (4)	C59—C58—C57	117.5 (4)
C7—C6—S1	110.8 (3)	C59—C58—C61	121.9 (4)
C3—C6—S1	118.2 (3)	C57—C58—C61	120.5 (3)
C6—C7—C8	112.8 (4)	C60—C59—C58	119.3 (4)
C6—C7—H7	123.6	C60—C59—H59	120.4
C8—C7—H7	123.6	C58—C59—H59	120.4
C9—C8—C7	113.2 (4)	N4—C60—C59	123.2 (4)
C9—C8—H8	123.4	N4—C60—H60	118.4
C7—C8—H8	123.4	C59—C60—H60	118.4
C8—C9—C9^i	129.1 (4)	C62—C61—C58	130.3 (4)
C8—C9—S1	112.4 (3)	C62—C61—S4	110.1 (3)
C9^i—C9—S1	118.5 (4)	C58—C61—S4	119.5 (3)
O1—C10—O2	118.8 (4)	C61—C62—C63	113.5 (4)
O1—C10—C11	119.9 (4)	C61—C62—H62	123.3
O2—C10—C11	121.3 (3)	C63—C62—H62	123.3
C12—C11—C16	120.7 (3)	C64—C63—C62	112.5 (4)
C12—C11—C10	121.8 (3)	C64—C63—H63	123.8
C16—C11—C10	117.5 (4)	C62—C63—H63	123.8
C13—C12—C11	119.9 (3)	C63—C64—C65	127.2 (4)
C13—C12—H12	120.1	C63—C64—S4	111.3 (3)
C11—C12—H12	120.1	C65—C64—S4	121.4 (3)
C12—C13—C14	121.2 (4)	C66—C65—C64	131.9 (4)
C12—C13—H13	119.4	C66—C65—S5	107.8 (3)
C14—C13—H13	119.4	C64—C65—S5	120.0 (3)
C13—C14—O3	118.9 (3)	C65—C66—C67	116.4 (4)
C13—C14—C15	120.9 (4)	C65—C66—H66	121.8
O3—C14—C15	120.2 (3)	C67—C66—H66	121.8
C14—C15—C16	117.9 (3)	C68—C67—C66	110.9 (4)
C14—C15—H15	121.1	C68—C67—H67	124.5
C16—C15—H15	121.1	C66—C67—H67	124.5
C11—C16—C15	119.3 (4)	C67—C68—C71	128.9 (4)
C11—C16—H16	120.3	C67—C68—S5	111.5 (3)
C15—C16—H16	120.3	C71—C68—S5	119.5 (3)
C18—C17—O3	116.8 (4)	N5—C69—C70	125.6 (4)
C18—C17—C22	121.3 (4)	N5—C69—H69	117.2
O3—C17—C22	121.5 (4)	C70—C69—H69	117.2
C17—C18—C19	120.9 (4)	C69—C70—C71	118.3 (4)
C17—C18—H18	119.6	C69—C70—H70	120.8
C19—C18—H18	119.5	C71—C70—H70	120.8
C20—C19—C18	116.9 (4)	C72—C71—C70	117.5 (4)
C20—C19—H19	121.5	C72—C71—C68	120.3 (4)
C18—C19—H19	121.5	C70—C71—C68	122.0 (4)
C19—C20—C21	123.2 (4)	C71—C72—C73	119.3 (4)
C19—C20—C23	117.0 (4)	C71—C72—H72	120.3
C21—C20—C23	119.8 (4)	C73—C72—H72	120.3
C22—C21—C20	117.3 (4)	N5—C73—C72	121.0 (4)
C22—C21—H21	121.3	N5—C73—H73	119.5
C20—C21—H21	121.3	C72—C73—H73	119.5
C17—C22—C21	120.1 (4)	N1—Cd1—O2	90.68 (10)
C17—C22—H22	119.9	N1—Cd1—N5	170.12 (11)
C21—C22—H22	119.9	O2—Cd1—N5	97.39 (11)
O4—C23—O5	123.3 (4)	N1—Cd1—O12	94.83 (12)
O4—C23—C20	122.5 (4)	O2—Cd1—O12	86.05 (11)
O5—C23—C20	114.2 (4)	N5—Cd1—O12	91.42 (12)
O4—C23—Cd2	61.2 (2)	N1—Cd1—O11	89.05 (11)
O5—C23—Cd2	62.1 (2)	O2—Cd1—O11	140.50 (10)
C20—C23—Cd2	175.9 (3)	N5—Cd1—O11	88.34 (11)
O7—C24—O6	120.6 (4)	O12—Cd1—O11	54.65 (10)
O7—C24—C25	118.0 (4)	N1—Cd1—O1^ii	84.97 (10)
O6—C24—C25	121.3 (3)	O2—Cd1—O1^ii	126.42 (10)
C26—C25—C30	120.0	N5—Cd1—O1^ii	85.65 (11)
C26—C25—C24	120.4 (2)	O12—Cd1—O1^ii	147.52 (10)
C30—C25—C24	119.5 (2)	O11—Cd1—O1^ii	92.89 (10)
C25—C26—C27	120.0	N1—Cd1—O1	92.83 (10)
C25—C26—H26	120.0	O2—Cd1—O1	51.04 (9)
C27—C26—H26	120.0	N5—Cd1—O1	87.86 (10)
C28—C27—C26	120.0	O12—Cd1—O1	136.48 (10)
C28—C27—H27	120.0	O11—Cd1—O1	168.33 (9)
C26—C27—H27	120.0	O1^ii—Cd1—O1	75.82 (10)
C29—C28—C27	120.0	O7^iii—Cd2—N2	91.21 (11)
C29—C28—O8	118.0 (3)	O7^iii—Cd2—O6	128.42 (10)
C27—C28—O8	122.0 (3)	N2—Cd2—O6	86.11 (10)
C28—C29—C30	120.0	O7^iii—Cd2—N3^iv	85.95 (11)
C28—C29—H29	120.0	N2—Cd2—N3^iv	173.59 (10)
C30—C29—H29	120.0	O6—Cd2—N3^iv	91.14 (11)
C29—C30—C25	120.0	O7^iii—Cd2—O4	145.75 (10)
C29—C30—H30	120.0	N2—Cd2—O4	96.40 (10)
C25—C30—H30	120.0	O6—Cd2—O4	85.49 (9)
O8—C31—C32	125.7 (2)	N3^iv—Cd2—O4	89.16 (10)
O8—C31—C36	114.1 (2)	O7^iii—Cd2—O5	91.37 (10)
C32—C31—C36	120.0	N2—Cd2—O5	94.04 (10)
C33—C32—C31	120.0	O6—Cd2—O5	140.21 (10)
C33—C32—H32	120.0	N3^iv—Cd2—O5	91.78 (10)
C31—C32—H32	120.0	O4—Cd2—O5	54.89 (10)
C32—C33—C34	120.0	O7^iii—Cd2—C23	119.07 (12)
C32—C33—H33	120.0	N2—Cd2—C23	96.29 (10)
C34—C33—H33	120.0	O6—Cd2—C23	112.41 (12)
C35—C34—C33	120.0	N3^iv—Cd2—C23	90.12 (11)
C35—C34—C37	120.8 (2)	O4—Cd2—C23	26.96 (10)
C33—C34—C37	119.1 (2)	O5—Cd2—C23	27.94 (10)
C34—C35—C36	120.0	O10^v—Cd3—O10	180.0
C34—C35—H35	120.0	O10^v—Cd3—N4^vi	85.54 (11)
C36—C35—H35	120.0	O10—Cd3—N4^vi	94.46 (11)
C35—C36—C31	120.0	O10^v—Cd3—N4^vii	94.46 (11)
C35—C36—H36	120.0	O10—Cd3—N4^vii	85.54 (11)
C31—C36—H36	120.0	N4^vi—Cd3—N4^vii	180.00 (9)
O10—C37—O9	120.6 (4)	O10^v—Cd3—O1W^v	87.69 (10)
O10—C37—C34	118.2 (4)	O10—Cd3—O1W^v	92.31 (10)
O9—C37—C34	121.2 (4)	N4^vi—Cd3—O1W^v	91.02 (11)
N2—C38—C39	118.1 (4)	N4^vii—Cd3—O1W^v	88.98 (11)
N2—C38—H38	120.9	O10^v—Cd3—O1W	92.31 (10)
C39—C38—H38	120.9	O10—Cd3—O1W	87.69 (10)
C40—C39—C38	120.4 (4)	N4^vi—Cd3—O1W	88.98 (11)
C40—C39—H39	119.8	N4^vii—Cd3—O1W	91.02 (11)
C38—C39—H39	119.8	O1W^v—Cd3—O1W	180.0
C39—C40—C41	118.5 (4)	C5—N1—C1	115.7 (3)
C39—C40—C43	125.3 (4)	C5—N1—Cd1	129.2 (3)
C41—C40—C43	116.1 (4)	C1—N1—Cd1	114.9 (3)
C42—C41—C40	118.4 (4)	C42—N2—C38	121.0 (3)
C42—C41—H41	120.8	C42—N2—Cd2	121.3 (3)
C40—C41—H41	120.8	C38—N2—Cd2	117.7 (3)
N2—C42—C41	123.3 (4)	C51—N3—C55	123.6 (4)
N2—C42—H42	118.3	C51—N3—Cd2^viii	117.6 (3)
C41—C42—H42	118.3	C55—N3—Cd2^viii	118.4 (3)
C44—C43—C40	132.6 (5)	C60—N4—C56	120.9 (4)
C44—C43—S2	107.3 (4)	C60—N4—Cd3^ix	124.3 (3)
C40—C43—S2	120.0 (4)	C56—N4—Cd3^ix	114.6 (3)
C43—C44—C45	120.5 (6)	C69—N5—C73	117.9 (4)
C43—C44—H44	119.8	C69—N5—Cd1	124.9 (3)
C45—C44—H44	119.8	C73—N5—Cd1	117.1 (3)
C44—C45—C46	109.2 (5)	O12—N6—O11	121.1 (4)
C44—C45—H45	125.4	O12—N6—O13	117.6 (4)
C46—C45—H45	125.4	O11—N6—O13	120.4 (4)
C45—C46—C47	121.8 (4)	C10—O1—Cd1^ii	165.1 (3)
C45—C46—S2	109.6 (3)	C10—O1—Cd1	86.4 (2)
C47—C46—S2	128.5 (4)	Cd1^ii—O1—Cd1	104.18 (10)
C48—C47—C46	121.9 (4)	C10—O2—Cd1	103.4 (2)
C48—C47—S3	109.0 (3)	C17—O3—C14	121.1 (3)
C46—C47—S3	129.0 (4)	C23—O4—Cd2	91.8 (2)
C47—C48—C49	110.3 (5)	C23—O5—Cd2	90.0 (2)
C47—C48—H48	124.9	C24—O6—Cd2	170.5 (2)
C49—C48—H48	124.9	C24—O7—Cd2^iii	107.1 (3)
C50—C49—C48	118.8 (6)	C31—O8—C28	116.2 (3)
C50—C49—H49	120.6	C37—O10—Cd3	129.4 (3)
C48—C49—H49	120.6	N6—O11—Cd1	90.9 (2)
C49—C50—C53	133.9 (5)	N6—O12—Cd1	93.1 (2)
C49—C50—S3	107.0 (4)	Cd3—O1W—H1X	109.2
C53—C50—S3	119.0 (4)	Cd3—O1W—H1Y	110.0
N3—C51—C52	120.5 (4)	H1X—O1W—H1Y	105.2
N3—C51—H51	119.7	C9—S1—C6	90.68 (19)
C52—C51—H51	119.7	C46—S2—C43	93.3 (2)
C53—C52—C51	115.9 (5)	C50—S3—C47	94.8 (2)
C53—C52—H52	122.0	C64—S4—C61	92.6 (2)
C51—C52—H52	122.0	C65—S5—C68	93.20 (19)
N1—C1—C2—C3	−1.4 (6)	C50—C53—C54—C55	177.9 (4)
C1—C2—C3—C4	5.4 (6)	C53—C54—C55—N3	1.6 (6)
C1—C2—C3—C6	−179.1 (4)	N4—C56—C57—C58	−0.9 (5)
C2—C3—C4—C5	−4.1 (5)	C56—C57—C58—C59	1.7 (5)
C6—C3—C4—C5	−179.5 (3)	C56—C57—C58—C61	177.5 (3)
C3—C4—C5—N1	−1.7 (6)	C57—C58—C59—C60	−3.3 (5)
C4—C3—C6—C7	1.7 (6)	C61—C58—C59—C60	−179.1 (4)
C2—C3—C6—C7	−173.5 (4)	C58—C59—C60—N4	4.4 (6)
C4—C3—C6—S1	−179.5 (3)	C59—C58—C61—C62	12.1 (6)
C2—C3—C6—S1	5.3 (5)	C57—C58—C61—C62	−163.6 (4)
C3—C6—C7—C8	177.0 (4)	C59—C58—C61—S4	−169.9 (3)
S1—C6—C7—C8	−1.9 (4)	C57—C58—C61—S4	14.5 (5)
C6—C7—C8—C9	1.0 (5)	C58—C61—C62—C63	179.5 (4)
C7—C8—C9—C9^i	178.7 (5)	S4—C61—C62—C63	1.3 (4)
C7—C8—C9—S1	0.4 (5)	C61—C62—C63—C64	−1.0 (5)
O1—C10—C11—C12	−0.7 (5)	C62—C63—C64—C65	−176.4 (4)
O2—C10—C11—C12	180.0 (3)	C62—C63—C64—S4	0.2 (5)
O1—C10—C11—C16	178.0 (3)	C63—C64—C65—C66	6.4 (8)
O2—C10—C11—C16	−1.3 (5)	S4—C64—C65—C66	−169.9 (4)
C16—C11—C12—C13	3.0 (6)	C63—C64—C65—S5	178.8 (4)
C10—C11—C12—C13	−178.3 (3)	S4—C64—C65—S5	2.5 (5)
C11—C12—C13—C14	−2.3 (6)	C64—C65—C66—C67	177.4 (5)
C12—C13—C14—O3	−176.7 (4)	S5—C65—C66—C67	4.4 (6)
C12—C13—C14—C15	2.0 (7)	C65—C66—C67—C68	−3.8 (7)
C13—C14—C15—C16	−2.4 (7)	C66—C67—C68—C71	−178.7 (4)
O3—C14—C15—C16	176.3 (4)	C66—C67—C68—S5	1.4 (6)
C12—C11—C16—C15	−3.5 (6)	N5—C69—C70—C71	−0.3 (7)
C10—C11—C16—C15	177.8 (4)	C69—C70—C71—C72	3.5 (6)
C14—C15—C16—C11	3.1 (6)	C69—C70—C71—C68	178.3 (4)
O3—C17—C18—C19	−178.4 (4)	C67—C68—C71—C72	164.4 (5)
C22—C17—C18—C19	−4.6 (7)	S5—C68—C71—C72	−15.6 (5)
C17—C18—C19—C20	3.2 (6)	C67—C68—C71—C70	−10.3 (7)
C18—C19—C20—C21	0.8 (6)	S5—C68—C71—C70	169.7 (3)
C18—C19—C20—C23	−178.4 (3)	C70—C71—C72—C73	−2.7 (6)
C19—C20—C21—C22	−3.2 (6)	C68—C71—C72—C73	−177.6 (4)
C23—C20—C21—C22	176.0 (4)	C71—C72—C73—N5	−1.5 (7)
C18—C17—C22—C21	2.0 (7)	C4—C5—N1—C1	5.7 (6)
O3—C17—C22—C21	175.5 (4)	C4—C5—N1—Cd1	−179.0 (3)
C20—C21—C22—C17	1.8 (6)	C2—C1—N1—C5	−4.1 (6)
C19—C20—C23—O4	−6.8 (6)	C2—C1—N1—Cd1	179.9 (3)
C21—C20—C23—O4	174.0 (4)	C41—C42—N2—C38	−4.8 (6)
C19—C20—C23—O5	173.7 (3)	C41—C42—N2—Cd2	177.7 (3)
C21—C20—C23—O5	−5.6 (5)	C39—C38—N2—C42	1.2 (5)
O7—C24—C25—C26	177.4 (3)	C39—C38—N2—Cd2	178.8 (3)
O6—C24—C25—C26	1.0 (4)	C52—C51—N3—C55	−1.9 (6)
O7—C24—C25—C30	0.5 (4)	C52—C51—N3—Cd2^viii	−175.0 (3)
O6—C24—C25—C30	−176.0 (3)	C54—C55—N3—C51	−1.3 (6)
C30—C25—C26—C27	0.0	C54—C55—N3—Cd2^viii	171.7 (3)
C24—C25—C26—C27	−177.0 (3)	C59—C60—N4—C56	−3.6 (6)
C25—C26—C27—C28	0.0	C59—C60—N4—Cd3^ix	−177.5 (3)
C26—C27—C28—C29	0.0	C57—C56—N4—C60	1.8 (6)
C26—C27—C28—O8	177.8 (3)	C57—C56—N4—Cd3^ix	176.2 (3)
C27—C28—C29—C30	0.0	C70—C69—N5—C73	−3.9 (7)
O8—C28—C29—C30	−177.9 (3)	C70—C69—N5—Cd1	173.8 (4)
C28—C29—C30—C25	0.0	C72—C73—N5—C69	4.7 (6)
C26—C25—C30—C29	0.0	C72—C73—N5—Cd1	−173.2 (3)
C24—C25—C30—C29	177.0 (3)	O2—C10—O1—Cd1^ii	−141.2 (8)
O8—C31—C32—C33	175.1 (4)	C11—C10—O1—Cd1^ii	39.5 (12)
C36—C31—C32—C33	0.0	O2—C10—O1—Cd1	−5.5 (3)
C31—C32—C33—C34	0.0	C11—C10—O1—Cd1	175.2 (3)
C32—C33—C34—C35	0.0	O1—C10—O2—Cd1	6.5 (4)
C32—C33—C34—C37	−176.3 (3)	C11—C10—O2—Cd1	−174.2 (3)
C33—C34—C35—C36	0.0	C18—C17—O3—C14	−141.7 (4)
C37—C34—C35—C36	176.2 (3)	C22—C17—O3—C14	44.6 (6)
C34—C35—C36—C31	0.0	C13—C14—O3—C17	−148.1 (4)
O8—C31—C36—C35	−175.7 (3)	C15—C14—O3—C17	33.1 (6)
C32—C31—C36—C35	0.0	O5—C23—O4—Cd2	1.6 (4)
C35—C34—C37—O10	175.2 (3)	C20—C23—O4—Cd2	−177.9 (3)
C33—C34—C37—O10	−8.6 (5)	O4—C23—O5—Cd2	−1.6 (4)
C35—C34—C37—O9	−2.7 (6)	C20—C23—O5—Cd2	178.0 (3)
C33—C34—C37—O9	173.5 (4)	O6—C24—O7—Cd2^iii	−4.4 (4)
N2—C38—C39—C40	1.3 (6)	C25—C24—O7—Cd2^iii	179.1 (2)
C38—C39—C40—C41	−0.4 (6)	C32—C31—O8—C28	−4.8 (5)
C38—C39—C40—C43	176.1 (4)	C36—C31—O8—C28	170.6 (3)
C39—C40—C41—C42	−2.8 (6)	C29—C28—O8—C31	87.3 (4)
C43—C40—C41—C42	−179.7 (4)	C27—C28—O8—C31	−90.5 (4)
C40—C41—C42—N2	5.6 (6)	O9—C37—O10—Cd3	−20.8 (7)
C39—C40—C43—C44	−175.6 (4)	C34—C37—O10—Cd3	161.3 (2)
C41—C40—C43—C44	1.0 (7)	O12—N6—O11—Cd1	4.8 (4)
C39—C40—C43—S2	3.9 (6)	O13—N6—O11—Cd1	173.1 (4)
C41—C40—C43—S2	−179.5 (3)	O11—N6—O12—Cd1	−4.9 (4)
C40—C43—C44—C45	−179.1 (4)	O13—N6—O12—Cd1	−173.5 (3)
S2—C43—C44—C45	1.3 (5)	C8—C9—S1—C6	−1.3 (3)
C43—C44—C45—C46	−1.1 (6)	C9^i—C9—S1—C6	−179.7 (4)
C44—C45—C46—C47	−176.7 (4)	C7—C6—S1—C9	1.8 (3)
C44—C45—C46—S2	0.3 (5)	C3—C6—S1—C9	−177.2 (3)
C45—C46—C47—C48	−179.4 (4)	C45—C46—S2—C43	0.3 (3)
S2—C46—C47—C48	4.2 (7)	C47—C46—S2—C43	177.1 (4)
C45—C46—C47—S3	−1.0 (7)	C44—C43—S2—C46	−0.8 (3)
S2—C46—C47—S3	−177.4 (3)	C40—C43—S2—C46	179.5 (3)
C46—C47—C48—C49	177.9 (4)	C49—C50—S3—C47	−1.5 (4)
S3—C47—C48—C49	−0.8 (5)	C53—C50—S3—C47	177.6 (3)
C47—C48—C49—C50	−0.4 (7)	C48—C47—S3—C50	1.3 (4)
C48—C49—C50—C53	−177.5 (5)	C46—C47—S3—C50	−177.2 (4)
C48—C49—C50—S3	1.4 (6)	C63—C64—S4—C61	0.5 (3)
N3—C51—C52—C53	4.7 (6)	C65—C64—S4—C61	177.3 (3)
C51—C52—C53—C54	−4.6 (7)	C62—C61—S4—C64	−1.0 (3)
C51—C52—C53—C50	179.6 (4)	C58—C61—S4—C64	−179.4 (3)
C49—C50—C53—C52	172.1 (5)	C66—C65—S5—C68	−2.9 (4)
S3—C50—C53—C52	−6.7 (6)	C64—C65—S5—C68	−176.9 (3)
C49—C50—C53—C54	−4.4 (7)	C67—C68—S5—C65	0.9 (4)
S3—C50—C53—C54	176.8 (3)	C71—C68—S5—C65	−179.0 (3)
C52—C53—C54—C55	1.5 (7)

Symmetry codes: (i) −x+1, −y, −z+1; (ii) −x, −y+1, −z+1; (iii) −x+2, −y+2, −z; (iv) x, y, z−1; (v) −x+1, −y+3, −z−1; (vi) −x, −y+3, −z; (vii) x+1, y, z−1; (viii) x, y, z+1; (ix) x−1, y, z+1.