Two topologically different 3D Cu^II metal–organic frameworks assembled from the same ligands: control of reaction conditions

Bifunctional ligands containing both carb­oxy­lic and sulfonate groups can adopt versatile coordination modes to produce novel metal–organic frameworks (MOFs) with high-dimensional networks and interesting topologies. Using 2,2′-di­sulfonylbi­phenyl-4,4′-di­carb­oxy­lic acid (H₄L) as a linker and 4,4′-bi­pyridine (4,4′-bpy) as a co-ligand, two novel 3D Cu^II MOFs, {[Cu₂(L)(4,4′-bpy)_2.5(H₂O)]·1.7H₂O}_n, (1), and {[Cu₂(L)(4,4′-bpy)₂]·DMA·3H₂O}_n, (2), have been synthesized and structurally characterized by X-ray crystallography (DMA is N,N-di­methyl­acetamide). MOF (1) shows an unprecedented trinodal 4,4,5-connected topology network with the Schläfli symbol (4.6².7³)(4³.6⁵.7.8)(6.7³.8.10), while MOF (2) indicates a binodal 4,6-connected fsc network with the Schläfli symbol (4⁴.6¹⁰.8)(4⁴.6²). MOFs (1) and (2) were further characterized by elemental analysis, IR spectroscopy, powder X-ray diffraction and thermogravimetric analysis. MOF (1) shows a high water and chemical stability. The proton conductivity of (1) and CO₂ adsorption of (2) were also investigated.

Computing details

For both structures, data collection: APEX2 (Bruker, 2005); cell refinement: SAINT (Bruker, 2005); data reduction: SAINT; program(s) used to solve structure: SHELXS2018/3 (Sheldrick, 2018); program(s) used to refine structure: SHELXL2018/3 (Sheldrick, 2018); molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.

(1)

Crystal data

C39H28Cu2N5O11S2·1.7(H2O)	F(000) = 1968
Mr = 964.51	Dx = 1.597 Mg m^−3
Monoclinic, P21/n	Mo Kα radiation, λ = 0.71073 Å
a = 11.1292 (9) Å	Cell parameters from 6866 reflections
b = 18.8549 (14) Å	θ = 2.8–25.4°
c = 19.3898 (14) Å	µ = 1.24 mm^−1
β = 99.510 (2)°	T = 296 K
V = 4012.8 (5) Å^3	Block, blue
Z = 4	0.25 × 0.23 × 0.15 mm

Data collection

Bruker APEXII CCD diffractometer	6985 reflections with I > 2σ(I)
ω scans	Rint = 0.031
Absorption correction: multi-scan SADABS (Bruker, 2005)	θmax = 27.3°, θmin = 1.5°
Tmin = 0.742, Tmax = 0.831	h = −14→13
31184 measured reflections	k = −24→24
9063 independent reflections	l = −25→25

Refinement

Refinement on F^2	96 restraints
Least-squares matrix: full	Hydrogen site location: mixed
R[F^2 > 2σ(F^2)] = 0.038	H-atom parameters constrained
wR(F^2) = 0.102	w = 1/[σ^2(Fo^2) + (0.0496P)^2 + 4.2886P] where P = (Fo^2 + 2Fc^2)/3
S = 1.03	(Δ/σ)max = 0.003
8337 reflections	Δρmax = 0.65 e Å^−3
605 parameters	Δρmin = −0.67 e Å^−3

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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
Cu1	0.57677 (3)	0.51744 (2)	0.78744 (2)	0.02044 (9)
Cu2	0.26096 (3)	0.75087 (2)	1.03910 (2)	0.02661 (10)
S1	0.43184 (6)	0.68101 (3)	1.18191 (3)	0.02705 (15)
S2	0.79224 (7)	0.79826 (4)	1.07636 (4)	0.03847 (18)
O1	0.59609 (17)	0.53922 (10)	0.88619 (10)	0.0313 (4)
O2	0.6123 (2)	0.64913 (12)	0.84798 (10)	0.0400 (5)
O4	0.6742 (6)	0.7274 (4)	1.4406 (4)	0.0403 (10)	0.452 (4)
O3	0.8442 (5)	0.7838 (3)	1.4291 (3)	0.0417 (9)	0.452 (4)
O3A	0.7985 (5)	0.7632 (3)	1.4433 (3)	0.0417 (9)	0.548 (4)
O4A	0.6203 (5)	0.7108 (3)	1.4367 (3)	0.0403 (10)	0.548 (4)
O5	0.41562 (17)	0.70527 (10)	1.10974 (10)	0.0326 (4)
O6	0.41914 (19)	0.60491 (11)	1.18735 (12)	0.0409 (5)
O7	0.3551 (2)	0.71911 (14)	1.22281 (12)	0.0511 (6)
O8	0.7802 (3)	0.83369 (14)	1.00925 (14)	0.0690 (8)
O9	0.7398 (2)	0.83631 (11)	1.12780 (13)	0.0470 (6)
O10	0.9173 (2)	0.77648 (14)	1.10181 (15)	0.0585 (7)
O1W	0.1688 (2)	0.78761 (11)	1.12032 (11)	0.0413 (5)
H1WA	0.094075	0.778778	1.120840	0.050*
H1WB	0.211835	0.763968	1.152670	0.050*
O2W	0.6330 (4)	0.7802 (3)	0.7783 (3)	0.1456 (19)
H2WA	0.699265	0.780183	0.761845	0.175*
H2WB	0.627204	0.740983	0.799055	0.175*
O3W	0.5878 (11)	0.8878 (6)	0.8763 (6)	0.132 (4)	0.4
H3WA	0.636033	0.876506	0.913343	0.158*	0.4
H3WB	0.596054	0.857586	0.844793	0.158*	0.4
O3WA	0.8793 (14)	0.7693 (8)	0.8916 (8)	0.125 (5)	0.3
H3WC	0.955229	0.772783	0.906801	0.150*	0.3
H3WD	0.840921	0.782053	0.923911	0.150*	0.3
N1	0.76060 (19)	0.52073 (12)	0.78792 (12)	0.0280 (5)
N2	1.39120 (19)	0.52700 (11)	0.77794 (12)	0.0252 (5)
N3	0.55566 (19)	0.50631 (11)	0.68410 (11)	0.0233 (4)
N4	0.1699 (2)	0.65858 (11)	1.03174 (12)	0.0281 (5)
N5	0.3471 (2)	0.84396 (12)	1.03796 (13)	0.0393 (6)
C1	0.6141 (2)	0.60567 (16)	0.89630 (14)	0.0299 (6)
C2	0.6365 (2)	0.62907 (14)	0.97112 (14)	0.0267 (6)
C3	0.6888 (3)	0.69463 (15)	0.98951 (14)	0.0302 (6)
H3	0.708998	0.724388	0.954930	0.036*
C4	0.7113 (2)	0.71637 (14)	1.05882 (14)	0.0274 (6)
C5	0.6755 (2)	0.67389 (14)	1.11136 (13)	0.0262 (6)
C6	0.6259 (3)	0.60793 (15)	1.09177 (14)	0.0317 (6)
H6	0.603524	0.578302	1.125857	0.038*
C7	0.6086 (3)	0.58499 (15)	1.02332 (14)	0.0308 (6)
H7	0.578223	0.539744	1.012196	0.037*
C8	0.6862 (2)	0.69540 (13)	1.18639 (14)	0.0266 (6)
C9	0.5852 (2)	0.69962 (13)	1.22109 (13)	0.0253 (5)
C10	0.6002 (3)	0.71480 (15)	1.29172 (14)	0.0333 (6)
H10	0.532268	0.716717	1.313881	0.040*
C11	0.7142 (3)	0.72717 (16)	1.32989 (15)	0.0411 (8)
C12	0.8145 (3)	0.72483 (17)	1.29603 (17)	0.0429 (8)
H12	0.891685	0.734196	1.320853	0.051*
C13	0.8005 (3)	0.70878 (15)	1.22606 (16)	0.0355 (7)
H13	0.869155	0.706753	1.204502	0.043*
C14A	0.7515 (9)	0.7497 (6)	1.4049 (7)	0.0325 (16)	0.452 (4)
C14B	0.7065 (8)	0.7330 (4)	1.4096 (5)	0.0325 (16)	0.548 (4)
C15	0.2889 (6)	0.8976 (3)	1.0013 (3)	0.0329 (16)	0.452 (4)
H15	0.206120	0.892070	0.984817	0.039*	0.452 (4)
C15A	0.2972 (7)	0.9072 (3)	1.0369 (3)	0.060 (2)	0.548 (4)
H15A	0.218351	0.910291	1.046665	0.071*	0.548 (4)
C16	0.3438 (4)	0.9616 (4)	0.9860 (3)	0.0338 (16)	0.452 (4)
H16	0.298972	0.997707	0.961302	0.041*	0.452 (4)
C16A	0.3509 (5)	0.9665 (4)	1.0230 (3)	0.060 (2)	0.548 (4)
H16A	0.307954	1.008877	1.022604	0.072*	0.548 (4)
C17	0.4668 (3)	0.96822 (16)	1.00931 (18)	0.0523 (10)
C18	0.5260 (6)	0.9150 (3)	1.0489 (3)	0.0443 (19)	0.452 (4)
H18	0.608095	0.919412	1.067609	0.053*	0.452 (4)
C18A	0.5230 (7)	0.9029 (3)	1.0078 (4)	0.074 (2)	0.548 (4)
H18A	0.601053	0.900087	0.996743	0.089*	0.548 (4)
C19	0.4645 (4)	0.8562 (4)	1.0605 (3)	0.0401 (18)	0.452 (4)
H19	0.508264	0.820606	1.086789	0.048*	0.452 (4)
C19A	0.4603 (5)	0.8383 (4)	1.0234 (3)	0.068 (2)	0.548 (4)
H19A	0.498068	0.794280	1.023347	0.081*	0.548 (4)
C20	0.0503 (3)	0.65856 (17)	1.0209 (3)	0.0641 (13)
H20	0.010121	0.701758	1.021561	0.077*
C21	−0.0185 (3)	0.59824 (17)	1.0088 (3)	0.0729 (15)
H21	−0.102982	0.601428	1.002063	0.087*
C22	0.0356 (2)	0.53336 (13)	1.00658 (15)	0.0291 (6)
C23	0.1606 (3)	0.53392 (15)	1.01821 (19)	0.0430 (8)
H23	0.203009	0.491473	1.017703	0.052*
C24	0.2239 (3)	0.59656 (15)	1.03062 (17)	0.0384 (7)
H24	0.308603	0.595011	1.038578	0.046*
C25	0.8149 (3)	0.58206 (17)	0.7775 (2)	0.0457 (8)
H25	0.768331	0.623267	0.773089	0.055*
C26	0.9373 (3)	0.58694 (17)	0.7731 (2)	0.0509 (9)
H26	0.972162	0.630782	0.766717	0.061*
C27	1.0072 (2)	0.52638 (16)	0.77818 (17)	0.0346 (7)
C28	0.9502 (3)	0.46313 (16)	0.78738 (19)	0.0434 (8)
H28	0.994040	0.420930	0.790393	0.052*
C29	0.8279 (3)	0.46254 (16)	0.79211 (18)	0.0394 (7)
H29	0.791045	0.419306	0.798537	0.047*
C30	1.1399 (2)	0.52836 (15)	0.77545 (17)	0.0342 (7)
C31	1.1939 (3)	0.47809 (15)	0.73838 (16)	0.0345 (7)
H31	1.146687	0.443695	0.712304	0.041*
C32	1.3181 (2)	0.47949 (15)	0.74049 (15)	0.0301 (6)
H32	1.352963	0.445908	0.714720	0.036*
C33	1.3385 (3)	0.57669 (16)	0.81218 (17)	0.0376 (7)
H33	1.387420	0.611065	0.837212	0.045*
C34	1.2144 (3)	0.57896 (17)	0.81183 (19)	0.0444 (8)
H34	1.181073	0.614519	0.836060	0.053*
C35	0.5117 (3)	0.56167 (16)	0.64619 (15)	0.0435 (8)
H35	0.493898	0.602708	0.669123	0.052*
C36	0.4913 (3)	0.56106 (17)	0.57437 (15)	0.0469 (9)
H36	0.462733	0.601709	0.549817	0.056*
C37	0.5127 (2)	0.50099 (14)	0.53876 (13)	0.0266 (6)
C38	0.5611 (4)	0.44370 (16)	0.57869 (16)	0.0476 (9)
H38	0.579862	0.402064	0.557061	0.057*
C39	0.5811 (3)	0.44858 (16)	0.65028 (15)	0.0429 (8)
H39	0.613979	0.409651	0.676218	0.051*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Cu1	0.01505 (15)	0.02898 (17)	0.01744 (16)	0.00000 (11)	0.00317 (11)	−0.00236 (12)
Cu2	0.02923 (18)	0.02347 (16)	0.02502 (18)	−0.01044 (13)	−0.00174 (13)	0.00624 (12)
S1	0.0262 (3)	0.0290 (3)	0.0258 (3)	−0.0046 (3)	0.0040 (3)	0.0033 (3)
S2	0.0428 (4)	0.0323 (4)	0.0411 (4)	−0.0166 (3)	0.0094 (3)	−0.0038 (3)
O1	0.0310 (10)	0.0396 (11)	0.0226 (10)	−0.0010 (8)	0.0023 (8)	−0.0093 (8)
O2	0.0457 (13)	0.0496 (13)	0.0248 (11)	0.0003 (10)	0.0058 (9)	0.0002 (9)
O4	0.041 (3)	0.050 (2)	0.0300 (15)	−0.0049 (19)	0.007 (2)	−0.0048 (16)
O3	0.039 (3)	0.049 (2)	0.034 (2)	−0.0111 (16)	−0.0047 (17)	−0.0154 (17)
O3A	0.039 (3)	0.049 (2)	0.034 (2)	−0.0111 (16)	−0.0047 (17)	−0.0154 (17)
O4A	0.041 (3)	0.050 (2)	0.0300 (15)	−0.0049 (19)	0.007 (2)	−0.0048 (16)
O5	0.0296 (10)	0.0359 (11)	0.0295 (10)	−0.0073 (8)	−0.0031 (8)	0.0108 (8)
O6	0.0405 (12)	0.0329 (11)	0.0480 (13)	−0.0136 (9)	0.0035 (10)	0.0141 (9)
O7	0.0364 (12)	0.0745 (17)	0.0449 (14)	0.0069 (12)	0.0136 (10)	−0.0094 (12)
O8	0.102 (2)	0.0561 (16)	0.0483 (15)	−0.0406 (15)	0.0118 (15)	0.0089 (12)
O9	0.0556 (15)	0.0310 (11)	0.0545 (14)	−0.0048 (10)	0.0091 (11)	−0.0107 (10)
O10	0.0322 (12)	0.0555 (15)	0.089 (2)	−0.0167 (11)	0.0137 (13)	−0.0112 (14)
O1W	0.0390 (12)	0.0415 (12)	0.0445 (13)	−0.0064 (9)	0.0101 (10)	−0.0027 (10)
O2W	0.105 (3)	0.148 (4)	0.196 (5)	0.007 (3)	0.059 (3)	0.085 (4)
O3W	0.167 (8)	0.113 (7)	0.109 (7)	0.007 (6)	0.005 (6)	−0.011 (6)
O3WA	0.130 (8)	0.147 (9)	0.111 (8)	−0.018 (7)	0.060 (7)	−0.006 (7)
N1	0.0170 (11)	0.0378 (13)	0.0295 (12)	−0.0012 (9)	0.0049 (9)	−0.0014 (10)
N2	0.0180 (11)	0.0298 (11)	0.0287 (12)	−0.0006 (9)	0.0068 (9)	−0.0009 (9)
N3	0.0216 (11)	0.0294 (11)	0.0196 (11)	0.0027 (9)	0.0053 (8)	0.0007 (9)
N4	0.0264 (12)	0.0246 (11)	0.0319 (12)	−0.0073 (9)	0.0012 (10)	−0.0005 (9)
N5	0.0349 (14)	0.0345 (13)	0.0463 (15)	−0.0148 (11)	0.0003 (12)	0.0146 (11)
C1	0.0204 (13)	0.0455 (17)	0.0240 (14)	0.0013 (11)	0.0041 (11)	−0.0049 (12)
C2	0.0221 (13)	0.0335 (14)	0.0248 (13)	−0.0013 (11)	0.0044 (11)	−0.0063 (11)
C3	0.0336 (15)	0.0335 (14)	0.0252 (14)	−0.0039 (12)	0.0096 (12)	0.0000 (11)
C4	0.0268 (14)	0.0288 (13)	0.0278 (14)	−0.0062 (11)	0.0078 (11)	−0.0043 (11)
C5	0.0260 (14)	0.0309 (13)	0.0221 (13)	−0.0051 (11)	0.0050 (11)	−0.0049 (10)
C6	0.0387 (16)	0.0312 (14)	0.0268 (14)	−0.0119 (12)	0.0102 (12)	−0.0026 (11)
C7	0.0339 (15)	0.0308 (14)	0.0282 (14)	−0.0110 (12)	0.0065 (12)	−0.0086 (11)
C8	0.0313 (14)	0.0250 (12)	0.0231 (13)	−0.0044 (11)	0.0032 (11)	−0.0035 (10)
C9	0.0304 (14)	0.0243 (12)	0.0203 (13)	−0.0035 (10)	0.0019 (11)	−0.0006 (10)
C10	0.0455 (18)	0.0311 (14)	0.0238 (14)	0.0051 (12)	0.0071 (12)	−0.0007 (11)
C11	0.061 (2)	0.0335 (15)	0.0237 (15)	0.0095 (14)	−0.0088 (14)	−0.0079 (12)
C12	0.0418 (18)	0.0405 (17)	0.0386 (18)	0.0017 (14)	−0.0156 (14)	−0.0118 (14)
C13	0.0302 (15)	0.0367 (15)	0.0371 (16)	−0.0046 (12)	−0.0014 (12)	−0.0066 (13)
C14A	0.038 (5)	0.027 (4)	0.029 (2)	0.001 (3)	−0.006 (4)	−0.005 (3)
C14B	0.038 (5)	0.027 (4)	0.029 (2)	0.001 (3)	−0.006 (4)	−0.005 (3)
C15	0.026 (3)	0.026 (3)	0.046 (4)	−0.007 (2)	0.007 (3)	−0.003 (3)
C15A	0.065 (4)	0.043 (3)	0.082 (4)	−0.012 (3)	0.044 (4)	−0.012 (3)
C16	0.034 (3)	0.023 (3)	0.044 (4)	−0.003 (2)	0.005 (3)	0.013 (3)
C16A	0.068 (4)	0.041 (3)	0.081 (4)	−0.005 (3)	0.041 (3)	−0.006 (3)
C17	0.0380 (19)	0.0360 (17)	0.080 (3)	−0.0144 (14)	−0.0004 (18)	0.0248 (17)
C18	0.034 (3)	0.039 (3)	0.054 (4)	−0.015 (3)	−0.011 (3)	0.022 (3)
C18A	0.053 (4)	0.076 (4)	0.092 (5)	−0.015 (3)	0.008 (4)	0.035 (4)
C19	0.033 (3)	0.028 (3)	0.051 (4)	−0.012 (2)	−0.018 (3)	0.013 (3)
C19A	0.059 (4)	0.047 (3)	0.091 (4)	−0.010 (3)	−0.004 (3)	0.016 (3)
C20	0.0279 (17)	0.0261 (16)	0.137 (4)	−0.0023 (13)	0.010 (2)	−0.018 (2)
C21	0.0217 (16)	0.0301 (17)	0.166 (5)	−0.0048 (13)	0.012 (2)	−0.023 (2)
C22	0.0241 (14)	0.0234 (13)	0.0393 (16)	−0.0054 (11)	0.0034 (12)	−0.0040 (11)
C23	0.0269 (15)	0.0244 (14)	0.074 (2)	0.0015 (11)	−0.0038 (15)	−0.0037 (14)
C24	0.0238 (14)	0.0319 (15)	0.057 (2)	−0.0044 (12)	−0.0021 (13)	−0.0010 (13)
C25	0.0247 (15)	0.0350 (16)	0.080 (3)	0.0032 (12)	0.0157 (16)	0.0000 (16)
C26	0.0253 (16)	0.0334 (16)	0.098 (3)	−0.0040 (13)	0.0210 (17)	−0.0025 (17)
C27	0.0189 (14)	0.0381 (16)	0.0468 (18)	−0.0019 (11)	0.0059 (12)	−0.0048 (13)
C28	0.0232 (15)	0.0339 (16)	0.075 (2)	0.0059 (12)	0.0140 (15)	0.0062 (15)
C29	0.0244 (15)	0.0341 (15)	0.061 (2)	−0.0016 (12)	0.0116 (14)	0.0049 (14)
C30	0.0187 (13)	0.0363 (15)	0.0493 (18)	−0.0014 (11)	0.0102 (12)	−0.0009 (13)
C31	0.0217 (14)	0.0370 (15)	0.0447 (17)	−0.0055 (11)	0.0055 (12)	−0.0077 (13)
C32	0.0221 (13)	0.0348 (15)	0.0345 (15)	−0.0003 (11)	0.0074 (11)	−0.0058 (12)
C33	0.0219 (14)	0.0375 (16)	0.0544 (19)	−0.0037 (12)	0.0092 (13)	−0.0137 (14)
C34	0.0234 (15)	0.0423 (17)	0.071 (2)	−0.0007 (12)	0.0167 (15)	−0.0223 (16)
C35	0.072 (2)	0.0357 (16)	0.0234 (15)	0.0241 (16)	0.0106 (14)	−0.0007 (12)
C36	0.078 (2)	0.0387 (17)	0.0232 (15)	0.0336 (17)	0.0059 (15)	0.0040 (12)
C37	0.0314 (14)	0.0297 (13)	0.0191 (13)	0.0058 (11)	0.0050 (11)	0.0001 (10)
C38	0.088 (3)	0.0311 (15)	0.0242 (15)	0.0209 (16)	0.0104 (16)	−0.0001 (12)
C39	0.073 (2)	0.0321 (15)	0.0231 (14)	0.0201 (15)	0.0061 (14)	0.0056 (12)

Geometric parameters (Å, º)

Cu1—O1	1.9352 (18)	C9—C10	1.382 (4)
Cu1—N3	1.990 (2)	C10—C11	1.379 (4)
Cu1—N1	2.045 (2)	C10—H10	0.9300
Cu1—N2^i	2.051 (2)	C11—C12	1.386 (5)
Cu1—O6^ii	2.357 (2)	C11—C14A	1.506 (13)
Cu1—O2	2.747 (2)	C11—C14B	1.565 (11)
Cu2—O3A^iii	1.988 (5)	C12—C13	1.374 (4)
Cu2—N5	2.002 (2)	C12—H12	0.9300
Cu2—N4	2.007 (2)	C13—H13	0.9300
Cu2—O4^iii	2.035 (8)	C15—C16	1.406 (9)
Cu2—O1W	2.132 (2)	C15—H15	0.9300
Cu2—O5	2.1907 (19)	C15A—C16A	1.317 (10)
Cu2—O4A^iii	2.427 (5)	C15A—H15A	0.9300
Cu2—C14B^iii	2.503 (10)	C16—C17	1.374 (5)
S1—O6	1.447 (2)	C16—H16	0.9300
S1—O7	1.448 (2)	C16A—C17	1.359 (5)
S1—O5	1.455 (2)	C16A—H16A	0.9300
S1—C9	1.784 (3)	C17—C18	1.365 (5)
S2—O9	1.429 (2)	C17—C18A	1.385 (5)
S2—O8	1.449 (3)	C17—C17^iv	1.484 (6)
S2—O10	1.457 (3)	C18—C19	1.341 (9)
S2—C4	1.791 (3)	C18—H18	0.9300
O1—C1	1.279 (4)	C18A—C19A	1.460 (10)
O2—C1	1.242 (3)	C18A—H18A	0.9300
O4—C14A	1.261 (12)	C19—H19	0.9300
O3—C14A	1.241 (10)	C19A—H19A	0.9300
O3A—C14B	1.256 (9)	C20—C21	1.369 (4)
O4A—C14B	1.241 (10)	C20—H20	0.9300
O1W—H1WA	0.8499	C21—C22	1.367 (4)
O1W—H1WB	0.8498	C21—H21	0.9300
O2W—H2WA	0.8501	C22—C23	1.371 (4)
O2W—H2WB	0.8500	C22—C22^v	1.487 (5)
O3W—H3WA	0.8499	C23—C24	1.376 (4)
O3W—H3WB	0.8503	C23—H23	0.9300
O3WA—H3WC	0.8500	C24—H24	0.9300
O3WA—H3WD	0.8501	C25—C26	1.382 (4)
N1—C29	1.323 (4)	C25—H25	0.9300
N1—C25	1.335 (4)	C26—C27	1.376 (4)
N2—C33	1.338 (4)	C26—H26	0.9300
N2—C32	1.340 (3)	C27—C28	1.376 (4)
N3—C35	1.323 (4)	C27—C30	1.487 (4)
N3—C39	1.325 (4)	C28—C29	1.380 (4)
N4—C20	1.314 (4)	C28—H28	0.9300
N4—C24	1.317 (4)	C29—H29	0.9300
N5—C15A	1.314 (4)	C30—C34	1.379 (4)
N5—C19	1.327 (4)	C30—C31	1.385 (4)
N5—C15	1.339 (4)	C31—C32	1.376 (4)
N5—C19A	1.340 (5)	C31—H31	0.9300
C1—C2	1.498 (4)	C32—H32	0.9300
C2—C7	1.384 (4)	C33—C34	1.381 (4)
C2—C3	1.387 (4)	C33—H33	0.9300
C3—C4	1.388 (4)	C34—H34	0.9300
C3—H3	0.9300	C35—C36	1.373 (4)
C4—C5	1.405 (4)	C35—H35	0.9300
C5—C6	1.388 (4)	C36—C37	1.368 (4)
C5—C8	1.496 (4)	C36—H36	0.9300
C6—C7	1.379 (4)	C37—C38	1.385 (4)
C6—H6	0.9300	C37—C37^vi	1.483 (5)
C7—H7	0.9300	C38—C39	1.372 (4)
C8—C13	1.397 (4)	C38—H38	0.9300
C8—C9	1.405 (4)	C39—H39	0.9300
O1—Cu1—N3	173.79 (9)	C11—C10—H10	119.4
O1—Cu1—N1	92.38 (9)	C9—C10—H10	119.4
N3—Cu1—N1	87.67 (9)	C10—C11—C12	118.8 (3)
O1—Cu1—N2^i	90.91 (9)	C10—C11—C14A	130.4 (5)
N3—Cu1—N2^i	88.24 (9)	C12—C11—C14A	110.6 (5)
N1—Cu1—N2^i	171.67 (9)	C10—C11—C14B	110.3 (4)
O1—Cu1—O6^ii	90.42 (8)	C12—C11—C14B	130.5 (4)
N3—Cu1—O6^ii	95.78 (8)	C13—C12—C11	120.4 (3)
N1—Cu1—O6^ii	92.51 (8)	C13—C12—H12	119.8
N2^i—Cu1—O6^ii	95.12 (8)	C11—C12—H12	119.8
O1—Cu1—O2	53.18 (7)	C12—C13—C8	121.8 (3)
N3—Cu1—O2	120.69 (8)	C12—C13—H13	119.1
N1—Cu1—O2	84.12 (8)	C8—C13—H13	119.1
N2^i—Cu1—O2	91.74 (8)	O3—C14A—O4	124.4 (11)
O6^ii—Cu1—O2	143.09 (7)	O3—C14A—C11	126.2 (9)
O3A^iii—Cu2—N5	86.08 (17)	O4—C14A—C11	109.4 (7)
O3A^iii—Cu2—N4	89.97 (16)	O4A—C14B—O3A	123.6 (9)
N5—Cu2—N4	175.28 (9)	O4A—C14B—C11	124.5 (6)
N5—Cu2—O4^iii	88.1 (2)	O3A—C14B—C11	111.9 (6)
N4—Cu2—O4^iii	87.2 (2)	C11—C14B—Cu2^vii	162.8 (5)
O3A^iii—Cu2—O1W	159.16 (15)	N5—C15—C16	124.8 (6)
N5—Cu2—O1W	90.75 (9)	N5—C15—H15	117.6
N4—Cu2—O1W	92.03 (9)	C16—C15—H15	117.6
O4^iii—Cu2—O1W	114.6 (2)	N5—C15A—C16A	124.7 (6)
O3A^iii—Cu2—O5	105.50 (15)	N5—C15A—H15A	117.7
N5—Cu2—O5	91.29 (8)	C16A—C15A—H15A	117.7
N4—Cu2—O5	92.26 (8)	C17—C16—C15	117.0 (5)
O4^iii—Cu2—O5	150.2 (2)	C17—C16—H16	121.5
O1W—Cu2—O5	95.15 (8)	C15—C16—H16	121.5
N5—Cu2—O4A^iii	88.57 (14)	C15A—C16A—C17	122.5 (6)
N4—Cu2—O4A^iii	87.17 (14)	C15A—C16A—H16A	118.8
O4^iii—Cu2—O4A^iii	14.1 (2)	C17—C16A—H16A	118.8
O1W—Cu2—O4A^iii	100.58 (14)	C18—C17—C16	118.6 (5)
O5—Cu2—O4A^iii	164.27 (14)	C16A—C17—C18A	115.5 (5)
N5—Cu2—C14B^iii	85.4 (2)	C18—C17—C17^iv	121.1 (4)
N4—Cu2—C14B^iii	89.9 (2)	C16—C17—C17^iv	120.2 (4)
O4^iii—Cu2—C14B^iii	15.1 (2)	C19—C18—C17	119.4 (6)
O1W—Cu2—C14B^iii	129.46 (19)	C19—C18—H18	120.3
O5—Cu2—C14B^iii	135.23 (19)	C17—C18—H18	120.3
O6—S1—O7	112.23 (15)	C17—C18A—C19A	120.3 (6)
O6—S1—O5	112.57 (13)	C17—C18A—H18A	119.8
O7—S1—O5	112.34 (14)	C19A—C18A—H18A	119.8
O6—S1—C9	105.18 (12)	N5—C19—C18	126.1 (6)
O7—S1—C9	106.15 (13)	N5—C19—H19	116.9
O5—S1—C9	107.80 (12)	C18—C19—H19	116.9
O9—S2—O8	114.05 (17)	N5—C19A—C18A	118.4 (6)
O9—S2—O10	112.51 (16)	N5—C19A—H19A	120.8
O8—S2—O10	112.04 (18)	C18A—C19A—H19A	120.8
O9—S2—C4	108.33 (13)	N4—C20—C21	123.4 (3)
O8—S2—C4	104.95 (14)	N4—C20—H20	118.3
O10—S2—C4	104.09 (14)	C21—C20—H20	118.3
C1—O1—Cu1	110.39 (17)	C22—C21—C20	120.8 (3)
C1—O2—Cu1	73.10 (16)	C22—C21—H21	119.6
C14A—O4—Cu2^vii	100.8 (6)	C20—C21—H21	119.6
S1—O5—Cu2	133.21 (12)	C21—C22—C23	115.3 (3)
S1—O6—Cu1^ii	170.63 (14)	C21—C22—C22^v	122.5 (3)
Cu2—O1W—H1WA	122.4	C23—C22—C22^v	122.2 (3)
Cu2—O1W—H1WB	95.4	C22—C23—C24	120.8 (3)
H1WA—O1W—H1WB	108.8	C22—C23—H23	119.6
H2WA—O2W—H2WB	108.4	C24—C23—H23	119.6
H3WA—O3W—H3WB	108.2	N4—C24—C23	122.9 (3)
H3WC—O3WA—H3WD	108.3	N4—C24—H24	118.5
C29—N1—C25	117.5 (2)	C23—C24—H24	118.5
C29—N1—Cu1	122.04 (19)	N1—C25—C26	122.8 (3)
C25—N1—Cu1	120.19 (19)	N1—C25—H25	118.6
C33—N2—C32	117.4 (2)	C26—C25—H25	118.6
C33—N2—Cu1^viii	122.30 (18)	C27—C26—C25	119.4 (3)
C32—N2—Cu1^viii	120.12 (18)	C27—C26—H26	120.3
C35—N3—C39	117.6 (2)	C25—C26—H26	120.3
C35—N3—Cu1	116.59 (18)	C26—C27—C28	117.5 (3)
C39—N3—Cu1	125.84 (18)	C26—C27—C30	122.0 (3)
C20—N4—C24	116.8 (2)	C28—C27—C30	120.5 (3)
C20—N4—Cu2	119.9 (2)	C27—C28—C29	119.8 (3)
C24—N4—Cu2	123.03 (19)	C27—C28—H28	120.1
C19—N5—C15	114.0 (5)	C29—C28—H28	120.1
C15A—N5—C19A	118.6 (5)	N1—C29—C28	122.9 (3)
C15A—N5—Cu2	126.4 (4)	N1—C29—H29	118.5
C19—N5—Cu2	126.6 (3)	C28—C29—H29	118.5
C15—N5—Cu2	118.5 (3)	C34—C30—C31	117.6 (3)
C19A—N5—Cu2	113.6 (4)	C34—C30—C27	121.0 (3)
O2—C1—O1	123.2 (3)	C31—C30—C27	121.3 (3)
O2—C1—C2	121.0 (3)	C32—C31—C30	119.4 (3)
O1—C1—C2	115.7 (2)	C32—C31—H31	120.3
C7—C2—C3	118.8 (2)	C30—C31—H31	120.3
C7—C2—C1	120.7 (2)	N2—C32—C31	123.1 (3)
C3—C2—C1	120.5 (2)	N2—C32—H32	118.5
C2—C3—C4	120.9 (3)	C31—C32—H32	118.5
C2—C3—H3	119.6	N2—C33—C34	122.6 (3)
C4—C3—H3	119.6	N2—C33—H33	118.7
C3—C4—C5	120.4 (2)	C34—C33—H33	118.7
C3—C4—S2	116.3 (2)	C30—C34—C33	119.8 (3)
C5—C4—S2	123.2 (2)	C30—C34—H34	120.1
C6—C5—C4	117.4 (2)	C33—C34—H34	120.1
C6—C5—C8	118.2 (2)	N3—C35—C36	122.7 (3)
C4—C5—C8	124.3 (2)	N3—C35—H35	118.6
C7—C6—C5	122.0 (3)	C36—C35—H35	118.6
C7—C6—H6	119.0	C37—C36—C35	120.3 (3)
C5—C6—H6	119.0	C37—C36—H36	119.8
C6—C7—C2	120.2 (2)	C35—C36—H36	119.8
C6—C7—H7	119.9	C36—C37—C38	116.6 (3)
C2—C7—H7	119.9	C36—C37—C37^vi	120.8 (3)
C13—C8—C9	117.0 (2)	C38—C37—C37^vi	122.6 (3)
C13—C8—C5	120.2 (3)	C39—C38—C37	119.8 (3)
C9—C8—C5	122.6 (2)	C39—C38—H38	120.1
C10—C9—C8	120.7 (3)	C37—C38—H38	120.1
C10—C9—S1	114.4 (2)	N3—C39—C38	122.9 (3)
C8—C9—S1	124.7 (2)	N3—C39—H39	118.5
C11—C10—C9	121.1 (3)	C38—C39—H39	118.5

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

(2)

Crystal data

C34H22Cu2N4O10S2·C4H9NO·3(H2O)	F(000) = 2008
Mr = 978.95	Dx = 1.595 Mg m^−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71073 Å
a = 11.123 (7) Å	Cell parameters from 2565 reflections
b = 23.956 (15) Å	θ = 2.6–20.9°
c = 16.026 (10) Å	µ = 1.22 mm^−1
β = 107.374 (9)°	T = 293 K
V = 4076 (4) Å^3	Block, blue
Z = 4	0.12 × 0.11 × 0.10 mm

Data collection

Bruker APEXII CCD diffractometer	4973 reflections with I > 2σ(I)
ω scans	Rint = 0.082
Absorption correction: multi-scan SADABS (Bruker, 2005)	θmax = 27.0°, θmin = 1.6°
Tmin = 0.864, Tmax = 0.885	h = −14→13
30310 measured reflections	k = −30→30
8891 independent reflections	l = −20→19

Refinement

Refinement on F^2	55 restraints
Least-squares matrix: full	Hydrogen site location: mixed
R[F^2 > 2σ(F^2)] = 0.061	H-atom parameters constrained
wR(F^2) = 0.166	w = 1/[σ^2(Fo^2) + (0.0779P)^2 + 1.4096P] where P = (Fo^2 + 2Fc^2)/3
S = 1.03	(Δ/σ)max < 0.001
8092 reflections	Δρmax = 1.22 e Å^−3
582 parameters	Δρmin = −0.60 e Å^−3

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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
Cu1	0.95063 (6)	0.02448 (2)	0.37089 (4)	0.02914 (19)
Cu2	1.13542 (5)	0.39212 (2)	0.37413 (4)	0.02786 (18)
S1	1.06947 (17)	0.23664 (6)	0.78325 (9)	0.0354 (4)	0.92
S1A	1.1423 (19)	0.2343 (6)	0.7811 (9)	0.0354 (4)	0.08
S2	1.22202 (14)	0.36838 (6)	0.60278 (10)	0.0415 (4)
O1	0.9775 (3)	0.09507 (13)	0.4332 (2)	0.0330 (8)
O2	1.0249 (3)	0.06110 (14)	0.5685 (2)	0.0373 (9)
O3	1.1260 (3)	0.18404 (14)	0.8236 (2)	0.0384 (9)
O4	1.1548 (6)	0.28273 (18)	0.8101 (3)	0.0577 (15)	0.92
O5	0.9464 (5)	0.2455 (2)	0.7956 (3)	0.0617 (14)	0.92
O4A	1.092 (5)	0.283 (2)	0.812 (5)	0.05 (2)*	0.08
O5A	1.267 (4)	0.246 (3)	0.777 (5)	0.11 (2)*	0.08
O6	1.2854 (4)	0.3189 (2)	0.6458 (3)	0.0766 (16)
O7	1.2913 (5)	0.4198 (2)	0.6297 (4)	0.0904 (19)
O8	1.1829 (4)	0.36183 (18)	0.5081 (2)	0.0535 (11)
O9	0.9001 (3)	0.51810 (13)	0.7545 (2)	0.0312 (8)
O1O	0.8656 (3)	0.52647 (13)	0.6108 (2)	0.0298 (8)
O11	0.5321 (6)	0.1425 (2)	0.5979 (4)	0.101 (2)
O1W	0.4383 (8)	0.2823 (4)	0.8009 (5)	0.186 (4)
H1WA	0.413663	0.294090	0.748453	0.279*
H1WB	0.373593	0.278560	0.818253	0.279*
O2W	0.5488 (16)	0.4439 (11)	0.6480 (11)	0.190 (10)	0.523 (17)
H2WA	0.565797	0.477962	0.641975	0.228*	0.523 (17)
H2WB	0.470137	0.440852	0.640444	0.228*	0.523 (17)
O2WA	0.5618 (13)	0.3835 (9)	0.6584 (10)	0.135 (8)	0.477 (17)
H2WC	0.484998	0.389798	0.654210	0.162*	0.477 (17)
H2WD	0.586557	0.355488	0.691600	0.162*	0.477 (17)
O3W	0.6795 (10)	0.2904 (4)	0.7709 (9)	0.255 (6)
H3WA	0.649243	0.274208	0.807366	0.383*
H3WB	0.753123	0.278118	0.776426	0.383*
N1	0.7687 (4)	0.02679 (18)	0.3688 (3)	0.0377 (11)
N2	0.1298 (4)	0.02681 (17)	0.3706 (3)	0.0337 (10)
N3	0.9505 (4)	0.39542 (18)	0.3649 (3)	0.0364 (11)
N4	0.3138 (4)	0.39625 (17)	0.3711 (3)	0.0348 (11)
N5	0.5390 (13)	0.2216 (6)	0.5299 (11)	0.099 (5)	0.541 (8)
N5A	0.4442 (16)	0.2185 (7)	0.5333 (13)	0.099 (5)	0.459 (8)
C1	1.0049 (4)	0.10055 (19)	0.5150 (3)	0.0242 (11)
C2	1.0125 (4)	0.1603 (2)	0.5486 (3)	0.0275 (11)
C3	1.0385 (4)	0.17056 (19)	0.6373 (3)	0.0267 (11)
H3	1.054589	0.140905	0.676528	0.032*
C4	1.0408 (5)	0.2254 (2)	0.6683 (3)	0.0307 (12)
C5	1.0155 (5)	0.2702 (2)	0.6102 (4)	0.0354 (13)
C6	0.9933 (6)	0.2588 (2)	0.5210 (4)	0.0432 (15)
H6	0.979319	0.288306	0.481530	0.052*
C7	0.9918 (6)	0.2050 (2)	0.4907 (4)	0.0406 (14)
H7	0.976824	0.198553	0.431215	0.049*
C8	0.9990 (5)	0.3298 (2)	0.6360 (3)	0.0345 (13)
C9	1.0776 (5)	0.3752 (2)	0.6328 (3)	0.0312 (12)
C10	1.0443 (5)	0.4288 (2)	0.6504 (3)	0.0337 (13)
H10	1.096952	0.458539	0.648019	0.040*
C11	0.9337 (5)	0.43892 (19)	0.6715 (3)	0.0278 (11)
C12	0.8566 (5)	0.3952 (2)	0.6769 (4)	0.0382 (13)
H12	0.783279	0.401436	0.691961	0.046*
C13	0.8901 (6)	0.3404 (2)	0.6592 (4)	0.0444 (15)
H13	0.838063	0.310809	0.663103	0.053*
C14	0.8966 (4)	0.49831 (19)	0.6812 (3)	0.0252 (11)
C15	0.7062 (5)	0.0746 (2)	0.3664 (4)	0.0515 (17)
H15	0.748379	0.107886	0.364855	0.062*
C16	0.5838 (6)	0.0771 (2)	0.3661 (5)	0.0560 (18)
H16	0.544722	0.111647	0.363676	0.067*
C17	0.5163 (5)	0.0286 (2)	0.3693 (4)	0.0394 (14)
C18	0.5826 (6)	−0.0202 (2)	0.3733 (5)	0.065 (2)
H18	0.543428	−0.054119	0.376463	0.078*
C19	0.7044 (6)	−0.0198 (2)	0.3727 (5)	0.066 (2)
H19	0.745491	−0.053801	0.375073	0.079*
C20	0.3831 (5)	0.0283 (2)	0.3699 (4)	0.0373 (13)
C21	0.3117 (5)	0.0775 (2)	0.3616 (4)	0.0438 (15)
H21	0.347461	0.111694	0.355205	0.053*
C22	0.1887 (5)	0.0750 (2)	0.3629 (4)	0.0389 (14)
H22	0.143868	0.108188	0.358275	0.047*
C23	0.1991 (6)	−0.0197 (3)	0.3772 (5)	0.0568 (18)
H23	0.160349	−0.053571	0.380920	0.068*
C24	0.3218 (6)	−0.0209 (2)	0.3787 (5)	0.0584 (19)
H24	0.364890	−0.054640	0.385674	0.070*
C25	0.8589 (5)	0.3725 (3)	0.3012 (5)	0.0581 (19)
H25	0.879385	0.354832	0.255638	0.070*
C26	0.7339 (6)	0.3740 (3)	0.3001 (5)	0.064 (2)
H26	0.672997	0.356834	0.254587	0.077*
C27	0.6976 (5)	0.4013 (2)	0.3668 (4)	0.0387 (14)
C28	0.7936 (5)	0.4277 (3)	0.4308 (4)	0.0438 (15)
H28	0.775336	0.447800	0.475149	0.053*
C29	0.9162 (5)	0.4240 (2)	0.4279 (4)	0.0402 (14)
H29	0.978957	0.441886	0.471244	0.048*
C30	0.5653 (5)	0.4014 (2)	0.3675 (4)	0.0427 (14)
C31	0.4717 (6)	0.3766 (4)	0.3008 (4)	0.074 (2)
H31	0.490821	0.361553	0.252824	0.089*
C32	0.3495 (6)	0.3743 (3)	0.3056 (4)	0.065 (2)
H32	0.288897	0.356434	0.260709	0.078*
C33	0.4047 (6)	0.4198 (3)	0.4359 (5)	0.070 (2)
H33	0.383490	0.434835	0.483068	0.084*
C34	0.5289 (6)	0.4227 (3)	0.4358 (5)	0.080 (3)
H34	0.588605	0.439366	0.482576	0.096*
C35	0.499 (2)	0.2796 (7)	0.5118 (17)	0.126 (6)	0.541 (8)
H35A	0.557981	0.299222	0.489782	0.188*	0.541 (8)
H35B	0.417013	0.280582	0.469130	0.188*	0.541 (8)
H35C	0.494283	0.297078	0.564775	0.188*	0.541 (8)
C35A	0.423 (3)	0.2707 (8)	0.4853 (18)	0.126 (6)	0.459 (8)
H35D	0.429209	0.301174	0.525362	0.188*	0.459 (8)
H35E	0.340218	0.270437	0.443807	0.188*	0.459 (8)
H35F	0.484789	0.275095	0.455066	0.188*	0.459 (8)
C36	0.6732 (9)	0.2092 (5)	0.5460 (8)	0.142 (5)
H36D	0.656703	0.243314	0.513172	0.213*	0.459 (8)
H36E	0.732720	0.216054	0.602227	0.213*	0.459 (8)
H36F	0.707211	0.182090	0.515052	0.213*	0.459 (8)
H36A	0.711138	0.237797	0.520292	0.213*	0.541 (8)
H36B	0.714193	0.207790	0.607833	0.213*	0.541 (8)
H36C	0.682063	0.173768	0.520369	0.213*	0.541 (8)
C37	0.4699 (12)	0.1853 (6)	0.5617 (11)	0.065 (4)	0.541 (8)
C37A	0.5487 (14)	0.1866 (7)	0.5581 (13)	0.065 (4)	0.459 (8)
C38	0.3305 (8)	0.1972 (4)	0.5469 (7)	0.114 (3)
H38A	0.309323	0.232651	0.518221	0.171*	0.541 (8)
H38B	0.281079	0.168427	0.510872	0.171*	0.541 (8)
H38C	0.313325	0.198101	0.602084	0.171*	0.541 (8)
H38D	0.264041	0.224026	0.526397	0.171*	0.459 (8)
H38E	0.307294	0.162938	0.515128	0.171*	0.459 (8)
H38F	0.344376	0.190508	0.608061	0.171*	0.459 (8)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Cu1	0.0291 (3)	0.0238 (3)	0.0376 (4)	−0.0031 (3)	0.0147 (3)	−0.0098 (3)
Cu2	0.0265 (3)	0.0214 (3)	0.0389 (4)	0.0025 (3)	0.0147 (3)	0.0021 (3)
S1	0.0591 (11)	0.0221 (8)	0.0262 (8)	0.0005 (8)	0.0145 (8)	−0.0017 (6)
S1A	0.0591 (11)	0.0221 (8)	0.0262 (8)	0.0005 (8)	0.0145 (8)	−0.0017 (6)
S2	0.0431 (8)	0.0426 (9)	0.0428 (9)	0.0068 (7)	0.0187 (7)	−0.0003 (7)
O1	0.048 (2)	0.0234 (19)	0.030 (2)	−0.0004 (16)	0.0163 (17)	−0.0072 (16)
O2	0.056 (2)	0.0201 (19)	0.040 (2)	0.0010 (17)	0.0202 (19)	0.0018 (17)
O3	0.056 (2)	0.026 (2)	0.036 (2)	0.0036 (17)	0.0178 (18)	0.0066 (16)
O4	0.093 (5)	0.033 (3)	0.041 (3)	−0.025 (3)	0.010 (3)	−0.001 (2)
O5	0.074 (3)	0.074 (3)	0.049 (3)	0.027 (3)	0.037 (3)	−0.003 (3)
O6	0.076 (3)	0.086 (4)	0.077 (4)	0.049 (3)	0.037 (3)	0.039 (3)
O7	0.067 (3)	0.083 (4)	0.138 (5)	−0.032 (3)	0.057 (3)	−0.057 (4)
O8	0.058 (3)	0.079 (3)	0.028 (2)	0.019 (2)	0.019 (2)	0.012 (2)
O9	0.049 (2)	0.0211 (18)	0.026 (2)	0.0081 (16)	0.0162 (17)	0.0016 (15)
O1O	0.043 (2)	0.0221 (18)	0.028 (2)	0.0037 (16)	0.0149 (16)	0.0007 (15)
O11	0.114 (5)	0.059 (4)	0.124 (5)	0.013 (3)	0.028 (4)	0.028 (3)
O1W	0.158 (8)	0.209 (9)	0.148 (8)	−0.008 (6)	−0.020 (6)	0.075 (7)
O2W	0.180 (12)	0.208 (14)	0.179 (12)	−0.004 (8)	0.049 (8)	0.002 (9)
O2WA	0.096 (9)	0.183 (13)	0.132 (10)	−0.007 (7)	0.042 (7)	0.002 (8)
O3W	0.192 (10)	0.248 (12)	0.367 (18)	0.008 (9)	0.146 (12)	−0.024 (11)
N1	0.037 (3)	0.034 (3)	0.046 (3)	0.000 (2)	0.018 (2)	−0.009 (2)
N2	0.036 (2)	0.024 (2)	0.045 (3)	0.000 (2)	0.017 (2)	−0.006 (2)
N3	0.027 (2)	0.037 (3)	0.045 (3)	0.002 (2)	0.011 (2)	0.002 (2)
N4	0.031 (2)	0.027 (2)	0.050 (3)	0.000 (2)	0.019 (2)	−0.001 (2)
N5	0.140 (15)	0.058 (6)	0.099 (8)	0.000 (10)	0.038 (11)	0.029 (5)
N5A	0.140 (15)	0.058 (6)	0.099 (8)	0.000 (10)	0.038 (11)	0.029 (5)
C1	0.024 (2)	0.018 (3)	0.033 (3)	−0.002 (2)	0.013 (2)	−0.007 (2)
C2	0.032 (3)	0.019 (3)	0.035 (3)	0.003 (2)	0.014 (2)	−0.003 (2)
C3	0.038 (3)	0.019 (3)	0.026 (3)	−0.001 (2)	0.013 (2)	0.000 (2)
C4	0.039 (3)	0.024 (3)	0.032 (3)	0.001 (2)	0.016 (2)	−0.001 (2)
C5	0.052 (3)	0.019 (3)	0.040 (3)	0.004 (2)	0.021 (3)	−0.002 (2)
C6	0.078 (4)	0.019 (3)	0.034 (3)	0.008 (3)	0.019 (3)	0.004 (2)
C7	0.070 (4)	0.025 (3)	0.028 (3)	−0.003 (3)	0.016 (3)	−0.003 (2)
C8	0.047 (3)	0.025 (3)	0.033 (3)	0.007 (3)	0.014 (3)	0.002 (2)
C9	0.040 (3)	0.025 (3)	0.028 (3)	0.012 (2)	0.011 (2)	−0.001 (2)
C10	0.036 (3)	0.030 (3)	0.034 (3)	0.002 (2)	0.010 (2)	−0.003 (2)
C11	0.041 (3)	0.018 (3)	0.024 (3)	0.006 (2)	0.009 (2)	−0.001 (2)
C12	0.051 (3)	0.025 (3)	0.046 (4)	0.001 (3)	0.025 (3)	−0.001 (3)
C13	0.063 (4)	0.020 (3)	0.055 (4)	−0.009 (3)	0.024 (3)	−0.001 (3)
C14	0.024 (3)	0.016 (2)	0.039 (3)	0.000 (2)	0.015 (2)	0.000 (2)
C15	0.035 (3)	0.034 (3)	0.088 (5)	−0.001 (3)	0.023 (3)	0.006 (3)
C16	0.040 (3)	0.033 (3)	0.104 (6)	0.000 (3)	0.035 (4)	0.010 (3)
C17	0.034 (3)	0.038 (3)	0.049 (4)	0.003 (3)	0.016 (3)	−0.006 (3)
C18	0.046 (4)	0.028 (3)	0.130 (7)	−0.004 (3)	0.042 (4)	−0.006 (4)
C19	0.041 (4)	0.020 (3)	0.141 (7)	−0.003 (3)	0.033 (4)	−0.011 (4)
C20	0.032 (3)	0.033 (3)	0.049 (4)	0.007 (2)	0.016 (3)	−0.002 (3)
C21	0.035 (3)	0.032 (3)	0.066 (4)	−0.002 (3)	0.018 (3)	0.002 (3)
C22	0.036 (3)	0.030 (3)	0.054 (4)	0.004 (2)	0.019 (3)	0.003 (3)
C23	0.047 (4)	0.034 (3)	0.101 (6)	−0.001 (3)	0.040 (4)	−0.003 (3)
C24	0.043 (4)	0.029 (3)	0.111 (6)	0.005 (3)	0.036 (4)	0.000 (3)
C25	0.032 (3)	0.075 (5)	0.072 (5)	−0.005 (3)	0.023 (3)	−0.029 (4)
C26	0.041 (4)	0.086 (5)	0.068 (5)	−0.014 (3)	0.018 (3)	−0.044 (4)
C27	0.031 (3)	0.041 (3)	0.050 (4)	0.000 (3)	0.021 (3)	0.000 (3)
C28	0.039 (3)	0.058 (4)	0.039 (3)	−0.002 (3)	0.021 (3)	−0.008 (3)
C29	0.033 (3)	0.055 (4)	0.036 (3)	−0.002 (3)	0.016 (3)	−0.003 (3)
C30	0.032 (3)	0.048 (4)	0.049 (4)	0.002 (3)	0.013 (3)	−0.002 (3)
C31	0.034 (3)	0.148 (7)	0.046 (4)	−0.013 (4)	0.021 (3)	−0.029 (4)
C32	0.034 (3)	0.118 (6)	0.047 (4)	−0.008 (4)	0.019 (3)	−0.019 (4)
C33	0.042 (4)	0.095 (6)	0.078 (5)	−0.014 (4)	0.024 (4)	−0.045 (4)
C34	0.034 (4)	0.110 (6)	0.104 (6)	−0.025 (4)	0.034 (4)	−0.065 (5)
C35	0.136 (9)	0.101 (7)	0.132 (8)	0.004 (6)	0.028 (7)	0.026 (6)
C35A	0.136 (9)	0.101 (7)	0.132 (8)	0.004 (6)	0.028 (7)	0.026 (6)
C36	0.087 (7)	0.155 (11)	0.199 (13)	−0.042 (7)	0.066 (8)	−0.024 (9)
C37	0.084 (11)	0.050 (6)	0.064 (7)	−0.009 (8)	0.025 (9)	0.008 (5)
C37A	0.084 (11)	0.050 (6)	0.064 (7)	−0.009 (8)	0.025 (9)	0.008 (5)
C38	0.070 (6)	0.143 (9)	0.138 (9)	0.009 (6)	0.045 (6)	−0.013 (7)

Geometric parameters (Å, º)

Cu1—O1	1.941 (3)	C9—C10	1.390 (7)
Cu1—N2^i	1.995 (4)	C10—C11	1.390 (7)
Cu1—N1	2.015 (5)	C10—H10	0.9300
Cu1—O9^ii	2.052 (3)	C11—C12	1.373 (7)
Cu1—O2^iii	2.250 (4)	C11—C14	1.503 (6)
Cu2—O1O^iv	1.966 (3)	C12—C13	1.414 (7)
Cu2—O3^ii	1.986 (4)	C12—H12	0.9300
Cu2—N4^i	2.002 (4)	C13—H13	0.9300
Cu2—N3	2.020 (4)	C15—C16	1.361 (8)
Cu2—O8	2.177 (4)	C15—H15	0.9300
S1—O4	1.436 (5)	C16—C17	1.392 (8)
S1—O5	1.456 (5)	C16—H16	0.9300
S1—O3	1.469 (4)	C17—C18	1.374 (8)
S1—C4	1.794 (5)	C17—C20	1.485 (7)
S1A—O3	1.421 (14)	C18—C19	1.358 (8)
S1A—O5A	1.44 (2)	C18—H18	0.9300
S1A—O4A	1.44 (2)	C19—H19	0.9300
S1A—C4	1.837 (15)	C20—C24	1.389 (7)
S2—O6	1.445 (4)	C20—C21	1.405 (7)
S2—O7	1.448 (5)	C21—C22	1.375 (7)
S2—O8	1.457 (4)	C21—H21	0.9300
S2—C9	1.817 (5)	C22—H22	0.9300
O1—C1	1.261 (6)	C23—C24	1.358 (8)
O2—C1	1.251 (6)	C23—H23	0.9300
O9—C14	1.256 (6)	C24—H24	0.9300
O1O—C14	1.271 (6)	C25—C26	1.385 (8)
O11—C37	1.277 (12)	C25—H25	0.9300
O11—C37A	1.277 (13)	C26—C27	1.411 (8)
O1W—H1WA	0.8499	C26—H26	0.9300
O1W—H1WB	0.8502	C27—C28	1.392 (8)
O2W—H2WA	0.8499	C27—C30	1.475 (7)
O2W—H2WB	0.8501	C28—C29	1.382 (7)
O2WA—H2WC	0.8500	C28—H28	0.9300
O2WA—H2WD	0.8494	C29—H29	0.9300
O3W—H3WA	0.8497	C30—C34	1.373 (8)
O3W—H3WB	0.8498	C30—C31	1.384 (8)
N1—C15	1.334 (7)	C31—C32	1.385 (8)
N1—C19	1.336 (7)	C31—H31	0.9300
N2—C23	1.341 (7)	C32—H32	0.9300
N2—C22	1.351 (6)	C33—C34	1.384 (8)
N3—C25	1.326 (7)	C33—H33	0.9300
N3—C29	1.363 (7)	C34—H34	0.9300
N4—C32	1.336 (7)	C35—H35A	0.9600
N4—C33	1.339 (7)	C35—H35B	0.9600
N5—C37	1.357 (14)	C35—H35C	0.9600
N5—C35	1.461 (14)	C35A—H35D	0.9600
N5—C36	1.468 (12)	C35A—H35E	0.9600
N5A—C37A	1.348 (15)	C35A—H35F	0.9600
N5A—C38	1.439 (13)	C36—C37A	1.551 (14)
N5A—C35A	1.450 (15)	C36—H36D	0.9600
C1—C2	1.522 (6)	C36—H36E	0.9600
C2—C3	1.385 (7)	C36—H36F	0.9600
C2—C7	1.392 (7)	C36—H36A	0.9600
C3—C4	1.402 (7)	C36—H36B	0.9600
C3—H3	0.9300	C36—H36C	0.9600
C4—C5	1.394 (7)	C37—C38	1.524 (13)
C5—C6	1.402 (7)	C38—H38A	0.9600
C5—C8	1.512 (7)	C38—H38B	0.9600
C6—C7	1.376 (7)	C38—H38C	0.9600
C6—H6	0.9300	C38—H38D	0.9600
C7—H7	0.9300	C38—H38E	0.9600
C8—C13	1.392 (7)	C38—H38F	0.9600
C8—C9	1.405 (7)
O1—Cu1—N2^i	88.65 (16)	C12—C13—H13	119.2
O1—Cu1—N1	89.09 (16)	O9—C14—O1O	123.7 (4)
N2^i—Cu1—N1	176.66 (18)	O9—C14—C11	121.4 (4)
O1—Cu1—O9^ii	149.23 (14)	O1O—C14—C11	114.9 (4)
N2^i—Cu1—O9^ii	90.82 (16)	N1—C15—C16	123.4 (5)
N1—Cu1—O9^ii	89.87 (16)	N1—C15—H15	118.3
O1—Cu1—O2^iii	126.25 (14)	C16—C15—H15	118.3
N2^i—Cu1—O2^iii	91.98 (15)	C15—C16—C17	120.8 (6)
N1—Cu1—O2^iii	91.34 (16)	C15—C16—H16	119.6
O9^ii—Cu1—O2^iii	84.52 (13)	C17—C16—H16	119.6
O1O^iv—Cu2—O3^ii	163.75 (14)	C18—C17—C16	115.1 (5)
O1O^iv—Cu2—N4^i	89.79 (15)	C18—C17—C20	121.2 (5)
O3^ii—Cu2—N4^i	88.13 (16)	C16—C17—C20	123.6 (5)
O1O^iv—Cu2—N3	85.80 (16)	C19—C18—C17	121.0 (6)
O3^ii—Cu2—N3	94.46 (17)	C19—C18—H18	119.5
N4^i—Cu2—N3	172.64 (18)	C17—C18—H18	119.5
O1O^iv—Cu2—O8	102.60 (15)	N1—C19—C18	123.8 (6)
O3^ii—Cu2—O8	93.64 (16)	N1—C19—H19	118.1
N4^i—Cu2—O8	95.17 (17)	C18—C19—H19	118.1
N3—Cu2—O8	91.54 (17)	C24—C20—C21	116.1 (5)
O4—S1—O5	114.3 (3)	C24—C20—C17	121.7 (5)
O4—S1—O3	111.7 (3)	C21—C20—C17	122.2 (5)
O5—S1—O3	111.2 (3)	C22—C21—C20	119.9 (5)
O4—S1—C4	108.8 (3)	C22—C21—H21	120.0
O5—S1—C4	106.0 (3)	C20—C21—H21	120.0
O3—S1—C4	104.2 (2)	N2—C22—C21	123.4 (5)
O3—S1A—O5A	117 (3)	N2—C22—H22	118.3
O3—S1A—O4A	114 (3)	C21—C22—H22	118.3
O5A—S1A—O4A	109 (4)	N2—C23—C24	124.8 (6)
O3—S1A—C4	104.2 (9)	N2—C23—H23	117.6
O5A—S1A—C4	107 (3)	C24—C23—H23	117.6
O4A—S1A—C4	104 (3)	C23—C24—C20	120.1 (5)
O6—S2—O7	114.5 (4)	C23—C24—H24	120.0
O6—S2—O8	111.1 (3)	C20—C24—H24	120.0
O7—S2—O8	111.6 (3)	N3—C25—C26	122.4 (6)
O6—S2—C9	106.9 (3)	N3—C25—H25	118.8
O7—S2—C9	106.2 (3)	C26—C25—H25	118.8
O8—S2—C9	105.8 (2)	C25—C26—C27	121.0 (6)
C1—O1—Cu1	125.3 (3)	C25—C26—H26	119.5
C1—O2—Cu1^iii	163.4 (3)	C27—C26—H26	119.5
S1—O3—Cu2^v	158.5 (3)	C28—C27—C26	116.0 (5)
S2—O8—Cu2	154.2 (3)	C28—C27—C30	122.8 (5)
C14—O9—Cu1^v	125.9 (3)	C26—C27—C30	121.2 (5)
C14—O1O—Cu2^iv	115.3 (3)	C29—C28—C27	119.6 (5)
H1WA—O1W—H1WB	107.8	C29—C28—H28	120.2
H2WA—O2W—H2WB	108.7	C27—C28—H28	120.2
H2WC—O2WA—H2WD	108.7	N3—C29—C28	123.7 (5)
H3WA—O3W—H3WB	109.7	N3—C29—H29	118.2
C15—N1—C19	115.9 (5)	C28—C29—H29	118.2
C15—N1—Cu1	122.4 (4)	C34—C30—C31	116.2 (5)
C19—N1—Cu1	121.7 (4)	C34—C30—C27	122.6 (5)
C23—N2—C22	115.6 (5)	C31—C30—C27	121.0 (5)
C23—N2—Cu1^vi	121.9 (4)	C30—C31—C32	119.9 (6)
C22—N2—Cu1^vi	122.5 (3)	C30—C31—H31	120.0
C25—N3—C29	117.2 (5)	C32—C31—H31	120.0
C25—N3—Cu2	124.8 (4)	N4—C32—C31	123.6 (6)
C29—N3—Cu2	118.0 (4)	N4—C32—H32	118.2
C32—N4—C33	116.3 (5)	C31—C32—H32	118.2
C32—N4—Cu2^vi	121.9 (4)	N4—C33—C34	122.9 (6)
C33—N4—Cu2^vi	121.8 (4)	N4—C33—H33	118.5
C37—N5—C35	120.5 (15)	C34—C33—H33	118.5
C37—N5—C36	117.6 (10)	C30—C34—C33	120.9 (6)
C35—N5—C36	117.7 (14)	C30—C34—H34	119.5
C37A—N5A—C38	118.3 (11)	C33—C34—H34	119.5
C37A—N5A—C35A	129.5 (16)	N5—C35—H35A	109.5
C38—N5A—C35A	111.9 (16)	N5—C35—H35B	109.5
O2—C1—O1	124.9 (4)	H35A—C35—H35B	109.5
O2—C1—C2	119.2 (4)	N5—C35—H35C	109.5
O1—C1—C2	115.9 (4)	H35A—C35—H35C	109.5
C3—C2—C7	119.3 (5)	H35B—C35—H35C	109.5
C3—C2—C1	120.2 (4)	N5A—C35A—H35D	109.5
C7—C2—C1	120.5 (5)	N5A—C35A—H35E	109.5
C2—C3—C4	120.4 (4)	H35D—C35A—H35E	109.5
C2—C3—H3	119.8	N5A—C35A—H35F	109.5
C4—C3—H3	119.8	H35D—C35A—H35F	109.5
C5—C4—C3	120.5 (5)	H35E—C35A—H35F	109.5
C5—C4—S1	120.6 (4)	C37A—C36—H36D	109.5
C3—C4—S1	118.9 (4)	C37A—C36—H36E	109.5
C5—C4—S1A	120.7 (6)	H36D—C36—H36E	109.5
C3—C4—S1A	113.5 (6)	C37A—C36—H36F	109.5
C4—C5—C6	118.0 (5)	H36D—C36—H36F	109.5
C4—C5—C8	124.1 (5)	H36E—C36—H36F	109.5
C6—C5—C8	117.7 (4)	N5—C36—H36A	109.5
C7—C6—C5	121.5 (5)	N5—C36—H36B	109.5
C7—C6—H6	119.2	H36A—C36—H36B	109.5
C5—C6—H6	119.2	N5—C36—H36C	109.5
C6—C7—C2	120.2 (5)	H36A—C36—H36C	109.5
C6—C7—H7	119.9	H36B—C36—H36C	109.5
C2—C7—H7	119.9	O11—C37—N5	113.3 (11)
C13—C8—C9	118.0 (5)	O11—C37—C38	127.6 (11)
C13—C8—C5	115.6 (5)	N5—C37—C38	119.0 (11)
C9—C8—C5	126.3 (5)	O11—C37A—N5A	112.1 (12)
C10—C9—C8	120.1 (5)	O11—C37A—C36	128.2 (13)
C10—C9—S2	116.5 (4)	N5A—C37A—C36	119.3 (12)
C8—C9—S2	123.3 (4)	C37—C38—H38A	109.5
C9—C10—C11	121.3 (5)	C37—C38—H38B	109.5
C9—C10—H10	119.4	H38A—C38—H38B	109.5
C11—C10—H10	119.4	C37—C38—H38C	109.5
C12—C11—C10	119.8 (5)	H38A—C38—H38C	109.5
C12—C11—C14	121.3 (5)	H38B—C38—H38C	109.5
C10—C11—C14	118.7 (4)	N5A—C38—H38D	109.5
C11—C12—C13	119.2 (5)	N5A—C38—H38E	109.5
C11—C12—H12	120.4	H38D—C38—H38E	109.5
C13—C12—H12	120.4	N5A—C38—H38F	109.5
C8—C13—C12	121.7 (5)	H38D—C38—H38F	109.5
C8—C13—H13	119.2	H38E—C38—H38F	109.5
O5A—S1A—O3—Cu2^v	−28 (5)	C5—C8—C13—C12	−174.0 (5)
O4A—S1A—O3—Cu2^v	−158 (4)	C11—C12—C13—C8	−0.3 (9)
C4—S1A—O3—Cu2^v	89 (3)	Cu1^v—O9—C14—O1O	−179.4 (3)
O4—S1—O3—Cu2^v	148.8 (6)	Cu1^v—O9—C14—C11	−1.5 (6)
O5—S1—O3—Cu2^v	19.8 (7)	Cu2^iv—O1O—C14—O9	15.0 (6)
C4—S1—O3—Cu2^v	−93.9 (7)	Cu2^iv—O1O—C14—C11	−163.0 (3)
O6—S2—O8—Cu2	−152.6 (5)	C12—C11—C14—O9	74.4 (6)
O7—S2—O8—Cu2	−23.5 (7)	C10—C11—C14—O9	−110.3 (5)
C9—S2—O8—Cu2	91.7 (6)	C12—C11—C14—O1O	−107.6 (5)
Cu1^iii—O2—C1—O1	−0.3 (15)	C10—C11—C14—O1O	67.8 (6)
Cu1^iii—O2—C1—C2	179.3 (9)	C19—N1—C15—C16	−1.2 (10)
Cu1—O1—C1—O2	3.7 (7)	Cu1—N1—C15—C16	−179.1 (5)
Cu1—O1—C1—C2	−175.9 (3)	N1—C15—C16—C17	0.7 (11)
O2—C1—C2—C3	−1.4 (7)	C15—C16—C17—C18	0.4 (10)
O1—C1—C2—C3	178.2 (4)	C15—C16—C17—C20	179.5 (6)
O2—C1—C2—C7	179.4 (5)	C16—C17—C18—C19	−0.9 (11)
O1—C1—C2—C7	−1.0 (7)	C20—C17—C18—C19	180.0 (7)
C7—C2—C3—C4	1.7 (7)	C15—N1—C19—C18	0.7 (11)
C1—C2—C3—C4	−177.5 (4)	Cu1—N1—C19—C18	178.6 (6)
C2—C3—C4—C5	0.7 (8)	C17—C18—C19—N1	0.4 (13)
C2—C3—C4—S1	177.8 (4)	C18—C17—C20—C24	3.1 (10)
C2—C3—C4—S1A	−153.6 (8)	C16—C17—C20—C24	−175.9 (6)
O4—S1—C4—C5	−45.3 (6)	C18—C17—C20—C21	−176.8 (6)
O5—S1—C4—C5	78.0 (5)	C16—C17—C20—C21	4.2 (9)
O3—S1—C4—C5	−164.6 (4)	C24—C20—C21—C22	0.3 (9)
O4—S1—C4—C3	137.5 (5)	C17—C20—C21—C22	−179.7 (5)
O5—S1—C4—C3	−99.1 (4)	C23—N2—C22—C21	0.1 (9)
O3—S1—C4—C3	18.3 (5)	Cu1^vi—N2—C22—C21	−179.3 (4)
O3—S1A—C4—C5	169.1 (8)	C20—C21—C22—N2	−1.1 (9)
O5A—S1A—C4—C5	−66 (4)	C22—N2—C23—C24	1.7 (10)
O4A—S1A—C4—C5	49 (3)	Cu1^vi—N2—C23—C24	−178.9 (6)
O3—S1A—C4—C3	−36.7 (14)	N2—C23—C24—C20	−2.5 (12)
O5A—S1A—C4—C3	88 (3)	C21—C20—C24—C23	1.3 (10)
O4A—S1A—C4—C3	−156 (3)	C17—C20—C24—C23	−178.6 (6)
C3—C4—C5—C6	−2.7 (8)	C29—N3—C25—C26	−3.9 (10)
S1—C4—C5—C6	−179.7 (4)	Cu2—N3—C25—C26	177.2 (5)
S1A—C4—C5—C6	149.8 (9)	N3—C25—C26—C27	1.2 (11)
C3—C4—C5—C8	171.6 (5)	C25—C26—C27—C28	2.3 (10)
S1—C4—C5—C8	−5.4 (8)	C25—C26—C27—C30	−178.0 (6)
S1A—C4—C5—C8	−36.0 (11)	C26—C27—C28—C29	−2.8 (9)
C4—C5—C6—C7	2.3 (9)	C30—C27—C28—C29	177.4 (5)
C8—C5—C6—C7	−172.3 (5)	C25—N3—C29—C28	3.3 (9)
C5—C6—C7—C2	0.0 (9)	Cu2—N3—C29—C28	−177.7 (4)
C3—C2—C7—C6	−2.0 (8)	C27—C28—C29—N3	0.1 (9)
C1—C2—C7—C6	177.2 (5)	C28—C27—C30—C34	−6.8 (10)
C4—C5—C8—C13	−69.5 (7)	C26—C27—C30—C34	173.4 (7)
C6—C5—C8—C13	104.8 (6)	C28—C27—C30—C31	177.3 (7)
C4—C5—C8—C9	115.3 (6)	C26—C27—C30—C31	−2.5 (10)
C6—C5—C8—C9	−70.4 (8)	C34—C30—C31—C32	−0.1 (11)
C13—C8—C9—C10	−1.5 (8)	C27—C30—C31—C32	176.0 (6)
C5—C8—C9—C10	173.6 (5)	C33—N4—C32—C31	−2.3 (11)
C13—C8—C9—S2	−179.4 (4)	Cu2^vi—N4—C32—C31	179.5 (6)
C5—C8—C9—S2	−4.3 (8)	C30—C31—C32—N4	1.8 (12)
O6—S2—C9—C10	139.8 (4)	C32—N4—C33—C34	1.2 (11)
O7—S2—C9—C10	17.1 (5)	Cu2^vi—N4—C33—C34	179.4 (6)
O8—S2—C9—C10	−101.7 (4)	C31—C30—C34—C33	−0.9 (12)
O6—S2—C9—C8	−42.2 (5)	C27—C30—C34—C33	−177.0 (7)
O7—S2—C9—C8	−165.0 (5)	N4—C33—C34—C30	0.3 (13)
O8—S2—C9—C8	76.3 (5)	C35—N5—C37—O11	−160.6 (17)
C8—C9—C10—C11	0.1 (8)	C36—N5—C37—O11	−4 (2)
S2—C9—C10—C11	178.1 (4)	C35—N5—C37—C38	23 (3)
C9—C10—C11—C12	1.3 (8)	C36—N5—C37—C38	179.5 (12)
C9—C10—C11—C14	−174.1 (5)	C38—N5A—C37A—O11	−5 (3)
C10—C11—C12—C13	−1.2 (8)	C35A—N5A—C37A—O11	−178 (2)
C14—C11—C12—C13	174.1 (5)	C38—N5A—C37A—C36	−178.7 (15)
C9—C8—C13—C12	1.6 (8)	C35A—N5A—C37A—C36	8 (3)

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