Tetra­kis[μ-2-(1,3-dithian-2-yl­idene)-3-oxobutanoato-κ²O:O′]bis­[aqua­copper(II)]

The two independent dinuclear mol­ecules of the title compound, [Cu₂(C₈H₉O₃S₂)₄(H₂O)₂], lie on different inversion sites. In both mol­ecules, two Cu atoms are bridged by four carboxyl­ate groups, and the fifth coordination site of the square pyramid is occupied by the water mol­ecule. Adjacent mol­ecules are linked by hydrogen bonds into a three-dimensional network architecture.

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean [sigma](C-C) = 0.004 Å
• Disorder in main residue
• R factor = 0.034
• wR factor = 0.092
• Data-to-parameter ratio = 17.6

checkCIF/PLATON results

No syntax errors found



Alert level C
ABSTM02_ALERT_3_C  The ratio of expected to reported Tmax/Tmin(RR') is < 0.90
            Tmin and Tmax reported:      0.432     0.745
            Tmin(prime) and Tmax expected:      0.503     0.732
            RR(prime) =      0.844
            Please check that your absorption correction is appropriate.
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT061_ALERT_3_C Tmax/Tmin Range Test RR' too Large .............       0.82
PLAT062_ALERT_4_C Rescale T(min) & T(max) by .....................       0.98
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.17 Ratio
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.41 Ratio
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C23
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        Cu1
PLAT301_ALERT_3_C Main Residue  Disorder .........................       8.00 Perc.
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C2     -   C5     ...       1.35 Ang.
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........         10
PLAT731_ALERT_1_C Bond    Calc     0.85(3), Rep   0.850(10) ......       3.00 su-Ra
              O2W  -H2W2    1.555   1.555
PLAT735_ALERT_1_C D-H     Calc     0.85(3), Rep   0.850(10) ......       3.00 su-Ra
              O2W  -H4#     1.555   1.555

Alert level G
FORMU01_ALERT_1_G  There is a discrepancy between the atom counts in the
            _chemical_formula_sum and _chemical_formula_moiety. This is
            usually due to the moiety formula being in the wrong format.
            Atom count from _chemical_formula_sum:   C32 H40 Cu2 O14 S8
            Atom count from _chemical_formula_moiety:C320 H360 Cu80 O120 S880
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K
PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature .        293 K

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
  13 ALERT level C = Check and explain
   3 ALERT level G = General alerts; check

   6 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   5 ALERT type 2 Indicator that the structure model may be wrong or deficient
   3 ALERT type 3 Indicator that the structure quality may be low
   2 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

---

Computing details

Data collection: PROCESS-AUTO (Rigaku, 1998); cell refinement: PROCESS-AUTO; data reduction: PROCESS-AUTO; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: X-SEED (Barbour, 2001); software used to prepare material for publication: SHELXL97 and publCIF (Westrip, 2006).

Tetrakis[µ-2-(1,3-dithian-2-ylidene)-3-oxobutanoato- κ²O:O']bis[aquacopper(II)]

Crystal data

[Cu2(C8H9O3S2)4(H2O)2]	F(000) = 2120
Mr = 1032.20	Dx = 1.649 Mg m^−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybc	Cell parameters from 32834 reflections
a = 19.573 (5) Å	θ = 3.2–27.5°
b = 12.050 (2) Å	µ = 1.49 mm^−1
c = 18.269 (4) Å	T = 293 K
β = 105.23 (1)°	Block, blue
V = 4157.5 (16) Å^3	0.45 × 0.38 × 0.21 mm
Z = 4

Data collection

Rigaku R-AXIS RAPID IP diffractometer	9497 independent reflections
Radiation source: fine-focus sealed tube	8103 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.031
ω scans	θmax = 27.5°, θmin = 3.2°
Absorption correction: multi-scan (ABSCOR; Higashi, 1995)	h = −25→25
Tmin = 0.432, Tmax = 0.745	k = −15→15
39510 measured reflections	l = −23→23

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.034	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.092	H atoms treated by a mixture of independent and constrained refinement
S = 1.02	w = 1/[σ^2(Fo^2) + (0.0513P)^2 + 2.5306P] where P = (Fo^2 + 2Fc^2)/3
9497 reflections	(Δ/σ)max = 0.001
540 parameters	Δρmax = 0.86 e Å^−3
12 restraints	Δρmin = −0.54 e Å^−3

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

	x	y	z	Uiso*/Ueq	Occ. (<1)
Cu1	0.457345 (13)	0.45511 (2)	0.537113 (14)	0.02226 (7)
Cu2	−0.046655 (13)	0.42793 (2)	0.512112 (15)	0.02339 (7)
S1	0.4789 (6)	0.9861 (5)	0.6507 (5)	0.0505 (17)	0.50
S2	0.42647 (11)	0.85322 (16)	0.50633 (11)	0.0572 (4)	0.50
S1'	0.4923 (6)	0.9908 (5)	0.6456 (5)	0.0505 (17)	0.50
S2'	0.39851 (11)	0.82846 (16)	0.52953 (11)	0.0572 (4)	0.50
S3	0.74449 (3)	0.20484 (6)	0.73837 (4)	0.04443 (16)
S4	0.59219 (4)	0.25206 (6)	0.72932 (4)	0.04520 (16)
S5	0.19945 (3)	0.05654 (5)	0.58741 (4)	0.03897 (15)
S6	0.05141 (3)	0.12454 (5)	0.57899 (4)	0.04221 (16)
S7	0.16229 (4)	0.49691 (7)	0.85994 (4)	0.04980 (18)
S8	0.14633 (4)	0.37606 (6)	0.71255 (4)	0.04493 (17)
O1	0.47548 (9)	0.59433 (14)	0.59379 (9)	0.0346 (4)
O2	0.54822 (9)	0.67038 (14)	0.53181 (9)	0.0360 (4)
O3	0.58360 (13)	0.85598 (18)	0.74107 (11)	0.0587 (6)
O4	0.54652 (8)	0.39359 (15)	0.60165 (9)	0.0350 (4)
O5	0.61901 (8)	0.47025 (14)	0.53919 (10)	0.0345 (4)
O6	0.75092 (10)	0.3243 (2)	0.56532 (12)	0.0583 (6)
O7	−0.00496 (10)	0.47716 (15)	0.61806 (10)	0.0391 (4)
O8	0.07380 (9)	0.60017 (14)	0.59808 (9)	0.0365 (4)
O9	0.07698 (14)	0.6737 (2)	0.82795 (13)	0.0685 (7)
O10	0.03093 (8)	0.32259 (13)	0.52092 (10)	0.0358 (4)
O11	0.11160 (9)	0.44625 (13)	0.50813 (11)	0.0376 (4)
O12	0.27165 (9)	0.24932 (16)	0.58490 (11)	0.0447 (4)
O1W	0.39614 (10)	0.38068 (18)	0.60535 (10)	0.0447 (5)
H1W1	0.4133 (15)	0.376 (3)	0.6527 (6)	0.068 (11)*
H1W2	0.3596 (11)	0.340 (2)	0.5917 (15)	0.058 (10)*
O2W	−0.11440 (9)	0.30642 (15)	0.54155 (11)	0.0371 (4)
H2W1	−0.1574 (7)	0.319 (3)	0.5414 (16)	0.052 (9)*
H2W2	−0.0942 (14)	0.272 (3)	0.5820 (13)	0.078 (12)*
C1	0.51345 (12)	0.67112 (19)	0.58068 (12)	0.0292 (5)
C2	0.52011 (13)	0.77425 (19)	0.62808 (13)	0.0320 (5)
C3	0.57212 (14)	0.7728 (2)	0.70107 (14)	0.0379 (5)
C4	0.61102 (18)	0.6670 (3)	0.72618 (18)	0.0580 (8)
H4A	0.6470	0.6795	0.7725	0.087*
H4B	0.6326	0.6417	0.6877	0.087*
H4C	0.5785	0.6118	0.7345	0.087*
C5	0.47755 (16)	0.8614 (2)	0.60193 (15)	0.0438 (6)
C6	0.4041 (5)	1.0639 (6)	0.5994 (5)	0.0728 (17)	0.50
H6A	0.3625	1.0364	0.6130	0.087*	0.50
H6B	0.4107	1.1406	0.6158	0.087*	0.50
C7	0.3896 (11)	1.0610 (12)	0.5141 (9)	0.078 (5)	0.50
H7A	0.3528	1.1148	0.4929	0.093*	0.50
H7B	0.4321	1.0842	0.5005	0.093*	0.50
C8	0.3676 (7)	0.9529 (9)	0.4792 (6)	0.086 (3)	0.50
H8A	0.3574	0.9607	0.4245	0.104*	0.50
H8B	0.3241	0.9309	0.4911	0.104*	0.50
C6'	0.4501 (5)	1.0856 (6)	0.5729 (5)	0.0728 (17)	0.50
H6'A	0.4517	1.1586	0.5957	0.087*	0.50
H6'B	0.4783	1.0892	0.5364	0.087*	0.50
C7'	0.3745 (10)	1.0626 (12)	0.5297 (10)	0.078 (5)	0.50
H7'A	0.3437	1.0970	0.5569	0.093*	0.50
H7'B	0.3657	1.0989	0.4807	0.093*	0.50
C8'	0.3539 (7)	0.9458 (9)	0.5169 (7)	0.086 (3)	0.50
H8'A	0.3275	0.9435	0.4639	0.104*	0.50
H8'B	0.3189	0.9356	0.5453	0.104*	0.50
C9	0.60575 (11)	0.40697 (18)	0.58957 (12)	0.0271 (4)
C10	0.66765 (12)	0.34703 (19)	0.63752 (13)	0.0301 (5)
C11	0.73714 (13)	0.3684 (2)	0.61903 (14)	0.0385 (6)
C12	0.78516 (19)	0.4493 (3)	0.6683 (2)	0.0676 (10)
H12A	0.8310	0.4458	0.6586	0.101*
H12B	0.7894	0.4317	0.7206	0.101*
H12C	0.7662	0.5228	0.6577	0.101*
C13	0.66568 (12)	0.27733 (19)	0.69485 (13)	0.0297 (5)
C14	0.74118 (17)	0.2075 (3)	0.83626 (16)	0.0554 (8)
H14A	0.7862	0.1818	0.8681	0.066*
H14B	0.7345	0.2835	0.8505	0.066*
C15	0.68245 (19)	0.1364 (3)	0.85111 (18)	0.0623 (9)
H15A	0.7009	0.0626	0.8659	0.075*
H15B	0.6674	0.1678	0.8932	0.075*
C16	0.61904 (15)	0.1268 (2)	0.78332 (16)	0.0470 (7)
H16A	0.5793	0.1002	0.8008	0.056*
H16B	0.6293	0.0708	0.7495	0.056*
C17	0.04533 (12)	0.54461 (19)	0.63961 (13)	0.0302 (5)
C18	0.07427 (13)	0.5610 (2)	0.72402 (13)	0.0335 (5)
C19	0.05014 (16)	0.6549 (2)	0.76069 (16)	0.0448 (6)
C20	−0.0081 (2)	0.7259 (3)	0.7152 (2)	0.0768 (11)
H20A	−0.0083	0.7957	0.7405	0.115*
H20B	−0.0527	0.6892	0.7099	0.115*
H20C	−0.0009	0.7385	0.6659	0.115*
C21	0.12307 (13)	0.4878 (2)	0.76281 (13)	0.0334 (5)
C22	0.20508 (19)	0.3647 (3)	0.87781 (16)	0.0602 (9)
H22A	0.2265	0.3583	0.9319	0.072*
H22B	0.1692	0.3074	0.8639	0.072*
C23	0.2610 (2)	0.3424 (4)	0.83707 (19)	0.0828 (13)
H23A	0.3033	0.3835	0.8620	0.099*
H23B	0.2727	0.2640	0.8417	0.099*
C24	0.24034 (17)	0.3725 (3)	0.75483 (18)	0.0611 (9)
H24A	0.2614	0.3193	0.7274	0.073*
H24B	0.2599	0.4449	0.7489	0.073*
C25	0.09298 (12)	0.35041 (17)	0.52234 (12)	0.0266 (4)
C26	0.14868 (11)	0.26398 (17)	0.54327 (12)	0.0242 (4)
C27	0.22122 (12)	0.29323 (18)	0.54127 (13)	0.0291 (5)
C28	0.23549 (15)	0.3740 (2)	0.48408 (16)	0.0439 (6)
H28A	0.2765	0.3504	0.4687	0.066*
H28B	0.2438	0.4465	0.5065	0.066*
H28C	0.1953	0.3766	0.4406	0.066*
C29	0.13430 (11)	0.16072 (17)	0.56799 (12)	0.0266 (4)
C30	0.14365 (17)	−0.0636 (2)	0.55448 (17)	0.0462 (7)
H30A	0.1132	−0.0476	0.5045	0.055*
H30B	0.1736	−0.1258	0.5495	0.055*
C31	0.09823 (17)	−0.0972 (2)	0.60558 (18)	0.0501 (7)
H31A	0.1255	−0.1439	0.6460	0.060*
H31B	0.0582	−0.1400	0.5768	0.060*
C32	0.07164 (17)	0.0037 (2)	0.63955 (19)	0.0517 (7)
H32A	0.1072	0.0244	0.6854	0.062*
H32B	0.0293	−0.0173	0.6542	0.062*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Cu1	0.02106 (13)	0.02492 (13)	0.02134 (13)	0.00012 (9)	0.00655 (10)	0.00163 (9)
Cu2	0.02060 (13)	0.02103 (12)	0.02831 (14)	0.00104 (9)	0.00600 (10)	0.00440 (10)
S1	0.061 (3)	0.0346 (5)	0.0505 (10)	0.0070 (12)	0.0054 (17)	−0.0153 (6)
S2	0.0564 (11)	0.0455 (8)	0.0525 (9)	0.0114 (7)	−0.0161 (6)	−0.0083 (6)
S1'	0.061 (3)	0.0346 (5)	0.0505 (10)	0.0070 (12)	0.0054 (17)	−0.0153 (6)
S2'	0.0564 (11)	0.0455 (8)	0.0525 (9)	0.0114 (7)	−0.0161 (6)	−0.0083 (6)
S3	0.0313 (3)	0.0495 (4)	0.0532 (4)	0.0111 (3)	0.0123 (3)	0.0240 (3)
S4	0.0343 (3)	0.0529 (4)	0.0545 (4)	0.0059 (3)	0.0226 (3)	0.0155 (3)
S5	0.0326 (3)	0.0274 (3)	0.0554 (4)	0.0102 (2)	0.0091 (3)	0.0095 (3)
S6	0.0285 (3)	0.0354 (3)	0.0625 (4)	0.0029 (2)	0.0115 (3)	0.0176 (3)
S7	0.0534 (4)	0.0702 (5)	0.0225 (3)	0.0006 (4)	0.0041 (3)	−0.0070 (3)
S8	0.0519 (4)	0.0471 (4)	0.0302 (3)	0.0140 (3)	0.0010 (3)	−0.0064 (3)
O1	0.0409 (10)	0.0331 (8)	0.0321 (8)	−0.0041 (7)	0.0136 (7)	−0.0069 (7)
O2	0.0426 (10)	0.0329 (8)	0.0352 (9)	−0.0042 (7)	0.0152 (7)	−0.0067 (7)
O3	0.0778 (16)	0.0545 (12)	0.0334 (10)	−0.0049 (11)	−0.0037 (10)	−0.0145 (9)
O4	0.0252 (8)	0.0455 (9)	0.0335 (8)	0.0069 (7)	0.0064 (7)	0.0110 (7)
O5	0.0246 (8)	0.0404 (9)	0.0363 (9)	0.0006 (7)	0.0044 (7)	0.0119 (7)
O6	0.0344 (10)	0.0898 (16)	0.0564 (13)	0.0058 (11)	0.0220 (9)	0.0075 (12)
O7	0.0389 (10)	0.0468 (10)	0.0309 (8)	−0.0098 (8)	0.0078 (7)	−0.0031 (8)
O8	0.0394 (9)	0.0367 (9)	0.0312 (8)	−0.0040 (7)	0.0055 (7)	0.0015 (7)
O9	0.0752 (16)	0.0773 (16)	0.0552 (13)	0.0054 (13)	0.0209 (12)	−0.0338 (12)
O10	0.0248 (8)	0.0276 (8)	0.0530 (10)	0.0061 (6)	0.0068 (7)	0.0070 (7)
O11	0.0317 (9)	0.0266 (8)	0.0561 (11)	0.0091 (7)	0.0145 (8)	0.0125 (7)
O12	0.0246 (9)	0.0456 (10)	0.0596 (12)	0.0007 (8)	0.0033 (8)	0.0141 (9)
O1W	0.0378 (10)	0.0698 (13)	0.0269 (9)	−0.0224 (9)	0.0092 (7)	0.0044 (9)
O2W	0.0302 (9)	0.0376 (9)	0.0464 (10)	−0.0024 (7)	0.0154 (8)	0.0116 (8)
C1	0.0292 (11)	0.0303 (11)	0.0240 (10)	0.0026 (9)	−0.0002 (9)	−0.0015 (9)
C2	0.0374 (13)	0.0309 (11)	0.0258 (10)	−0.0026 (10)	0.0050 (9)	−0.0052 (9)
C3	0.0423 (14)	0.0405 (13)	0.0282 (11)	−0.0076 (11)	0.0045 (10)	−0.0016 (10)
C4	0.0585 (19)	0.0505 (17)	0.0482 (16)	−0.0038 (14)	−0.0162 (14)	0.0096 (14)
C5	0.0533 (16)	0.0333 (12)	0.0368 (13)	0.0039 (11)	−0.0025 (12)	−0.0092 (11)
C6	0.088 (5)	0.043 (2)	0.080 (4)	0.025 (3)	0.008 (3)	−0.004 (2)
C7	0.070 (8)	0.058 (2)	0.092 (7)	0.022 (3)	−0.002 (6)	0.004 (3)
C8	0.071 (5)	0.068 (3)	0.101 (8)	0.027 (3)	−0.011 (6)	−0.019 (5)
C6'	0.088 (5)	0.043 (2)	0.080 (4)	0.025 (3)	0.008 (3)	−0.004 (2)
C7'	0.070 (8)	0.058 (2)	0.092 (7)	0.022 (3)	−0.002 (6)	0.004 (3)
C8'	0.071 (5)	0.068 (3)	0.101 (8)	0.027 (3)	−0.011 (6)	−0.019 (5)
C9	0.0247 (10)	0.0278 (10)	0.0258 (10)	0.0014 (8)	0.0012 (8)	−0.0003 (8)
C10	0.0236 (11)	0.0346 (12)	0.0307 (11)	0.0023 (9)	0.0049 (9)	0.0037 (9)
C11	0.0238 (11)	0.0516 (15)	0.0370 (13)	0.0015 (10)	0.0027 (10)	0.0223 (12)
C12	0.0508 (19)	0.084 (2)	0.062 (2)	−0.0331 (18)	0.0037 (16)	0.0140 (18)
C13	0.0245 (11)	0.0333 (11)	0.0321 (11)	0.0013 (9)	0.0087 (9)	0.0048 (9)
C14	0.0492 (17)	0.0649 (19)	0.0420 (15)	−0.0114 (15)	−0.0057 (13)	0.0142 (14)
C15	0.064 (2)	0.080 (2)	0.0408 (16)	−0.0132 (18)	0.0096 (14)	0.0184 (16)
C16	0.0429 (15)	0.0512 (16)	0.0479 (15)	−0.0115 (13)	0.0135 (12)	0.0152 (13)
C17	0.0303 (12)	0.0304 (11)	0.0292 (11)	0.0064 (9)	0.0065 (9)	−0.0004 (9)
C18	0.0344 (12)	0.0391 (13)	0.0278 (11)	0.0009 (10)	0.0095 (10)	−0.0051 (10)
C19	0.0477 (16)	0.0460 (15)	0.0476 (15)	0.0002 (12)	0.0244 (13)	−0.0104 (12)
C20	0.092 (3)	0.069 (2)	0.079 (2)	0.038 (2)	0.039 (2)	0.002 (2)
C21	0.0351 (12)	0.0404 (13)	0.0242 (10)	−0.0019 (10)	0.0071 (9)	−0.0040 (10)
C22	0.068 (2)	0.079 (2)	0.0293 (13)	0.0082 (18)	0.0048 (13)	0.0157 (14)
C23	0.064 (2)	0.133 (4)	0.0434 (18)	0.040 (2)	0.0011 (16)	0.005 (2)
C24	0.0503 (18)	0.084 (2)	0.0505 (17)	0.0199 (17)	0.0163 (14)	0.0062 (17)
C25	0.0275 (11)	0.0251 (10)	0.0258 (10)	0.0069 (8)	0.0044 (8)	0.0020 (8)
C26	0.0237 (10)	0.0224 (9)	0.0251 (10)	0.0050 (8)	0.0037 (8)	0.0011 (8)
C27	0.0278 (11)	0.0257 (10)	0.0339 (11)	0.0013 (9)	0.0086 (9)	−0.0001 (9)
C28	0.0374 (14)	0.0483 (15)	0.0487 (15)	−0.0010 (12)	0.0160 (12)	0.0115 (13)
C29	0.0254 (10)	0.0248 (10)	0.0275 (10)	0.0045 (8)	0.0033 (8)	0.0009 (8)
C30	0.0621 (18)	0.0256 (11)	0.0503 (16)	0.0037 (12)	0.0136 (14)	0.0020 (11)
C31	0.0546 (18)	0.0318 (13)	0.0591 (18)	−0.0032 (12)	0.0064 (14)	0.0142 (13)
C32	0.0513 (17)	0.0433 (15)	0.0634 (19)	0.0024 (13)	0.0205 (15)	0.0237 (14)

Geometric parameters (Å, º)

Cu1—O1	1.954 (2)	C7—C8	1.465 (8)
Cu1—O2^i	1.952 (2)	C7—H7A	0.97
Cu1—O4	1.976 (2)	C7—H7B	0.97
Cu1—O5^i	1.973 (2)	C8—H8A	0.97
Cu1—O1W	2.140 (2)	C8—H8B	0.97
Cu1—Cu1^i	2.6434 (7)	C6'—C7'	1.509 (15)
Cu2—O7	1.984 (2)	C6'—H6'A	0.97
Cu2—O8^ii	1.972 (2)	C6'—H6'B	0.97
Cu2—O10	1.953 (2)	C7'—C8'	1.466 (9)
Cu2—O11^ii	1.951 (2)	C7'—H7'A	0.97
Cu2—O2W	2.137 (2)	C7'—H7'B	0.97
Cu2—Cu2^ii	2.6407 (7)	C8'—H8'A	0.97
S1—C5	1.744 (6)	C8'—H8'B	0.97
S1—C6	1.783 (8)	C9—C10	1.483 (3)
S2—C8	1.648 (7)	C10—C13	1.351 (3)
S2—C5	1.773 (3)	C10—C11	1.507 (3)
S1'—C5	1.740 (6)	C11—C12	1.484 (4)
S1'—C6'	1.782 (8)	C12—H12A	0.96
S2'—C8'	1.646 (7)	C12—H12B	0.96
S2'—C5	1.796 (3)	C12—H12C	0.96
S3—C13	1.769 (2)	C14—C15	1.515 (4)
S3—C14	1.807 (3)	C14—H14A	0.97
S4—C13	1.742 (2)	C14—H14B	0.97
S4—C16	1.804 (3)	C15—C16	1.510 (4)
S5—C29	1.758 (2)	C15—H15A	0.97
S5—C30	1.818 (3)	C15—H15B	0.97
S6—C29	1.742 (2)	C16—H16A	0.97
S6—C32	1.808 (3)	C16—H16B	0.97
S7—C21	1.742 (2)	C17—C18	1.509 (3)
S7—C22	1.789 (4)	C18—C21	1.355 (4)
S8—C21	1.756 (2)	C18—C19	1.456 (3)
S8—C24	1.799 (3)	C19—C20	1.492 (5)
O1—C1	1.249 (3)	C20—H20A	0.96
O2—C1	1.257 (3)	C20—H20B	0.96
O3—C3	1.226 (3)	C20—H20C	0.96
O4—C9	1.246 (3)	C22—C23	1.500 (5)
O5—C9	1.273 (3)	C22—H22A	0.97
O6—C11	1.207 (3)	C22—H22B	0.97
O7—C17	1.257 (3)	C23—C24	1.494 (4)
O8—C17	1.248 (3)	C23—H23A	0.97
O9—C19	1.224 (4)	C23—H23B	0.97
O10—C25	1.254 (3)	C24—H24A	0.97
O11—C25	1.258 (3)	C24—H24B	0.97
O12—C27	1.215 (3)	C25—C26	1.483 (3)
O1W—H1W1	0.84 (1)	C26—C29	1.378 (3)
O1W—H1W2	0.85 (1)	C26—C27	1.473 (3)
O2W—H2W1	0.86 (1)	C27—C28	1.507 (3)
O2W—H2W2	0.85 (1)	C28—H28A	0.96
C1—C2	1.501 (3)	C28—H28B	0.96
C2—C5	1.348 (4)	C28—H28C	0.96
C2—C3	1.450 (3)	C30—C31	1.504 (4)
C3—C4	1.494 (4)	C30—H30A	0.97
C4—H4A	0.96	C30—H30B	0.97
C4—H4B	0.96	C31—C32	1.519 (4)
C4—H4C	0.96	C31—H31A	0.97
C6—C7	1.508 (15)	C31—H31B	0.97
C6—H6A	0.97	C32—H32A	0.97
C6—H6B	0.97	C32—H32B	0.97
O2^i—Cu1—O1	168.00 (7)	H8'A—C8'—H8'B	105.4
O2^i—Cu1—O5^i	89.65 (8)	O4—C9—O5	125.5 (2)
O1—Cu1—O5^i	88.93 (8)	O4—C9—C10	119.1 (2)
O2^i—Cu1—O4	89.15 (8)	O5—C9—C10	115.4 (2)
O1—Cu1—O4	89.83 (8)	C13—C10—C9	125.1 (2)
O5^i—Cu1—O4	168.28 (7)	C13—C10—C11	119.4 (2)
O2^i—Cu1—O1W	96.09 (8)	C9—C10—C11	115.47 (19)
O1—Cu1—O1W	95.89 (8)	O6—C11—C12	122.8 (3)
O5^i—Cu1—O1W	99.59 (8)	O6—C11—C10	121.0 (2)
O4—Cu1—O1W	92.13 (8)	C12—C11—C10	116.2 (3)
O2^i—Cu1—Cu1^i	85.52 (5)	C11—C12—H12A	109.5
O1—Cu1—Cu1^i	82.48 (5)	C11—C12—H12B	109.5
O5^i—Cu1—Cu1^i	85.08 (5)	H12A—C12—H12B	109.5
O4—Cu1—Cu1^i	83.20 (5)	C11—C12—H12C	109.5
O1W—Cu1—Cu1^i	175.05 (5)	H12A—C12—H12C	109.5
O11^ii—Cu2—O10	167.08 (7)	H12B—C12—H12C	109.5
O11^ii—Cu2—O8^ii	87.28 (8)	C10—C13—S4	125.69 (18)
O10—Cu2—O8^ii	88.15 (8)	C10—C13—S3	117.14 (17)
O11^ii—Cu2—O7	91.90 (8)	S4—C13—S3	117.16 (13)
O10—Cu2—O7	90.13 (8)	C15—C14—S3	113.2 (2)
O8^ii—Cu2—O7	168.27 (7)	C15—C14—H14A	108.9
O11^ii—Cu2—O2W	99.42 (7)	S3—C14—H14A	108.9
O10—Cu2—O2W	93.11 (7)	C15—C14—H14B	108.9
O8^ii—Cu2—O2W	96.93 (7)	S3—C14—H14B	108.9
O7—Cu2—O2W	94.75 (7)	H14A—C14—H14B	107.8
O11^ii—Cu2—Cu2^ii	84.38 (5)	C16—C15—C14	113.3 (2)
O10—Cu2—Cu2^ii	83.35 (5)	C16—C15—H15A	108.9
O8^ii—Cu2—Cu2^ii	87.40 (5)	C14—C15—H15A	108.9
O7—Cu2—Cu2^ii	80.88 (5)	C16—C15—H15B	108.9
O2W—Cu2—Cu2^ii	174.34 (5)	C14—C15—H15B	108.9
C5—S1—C6	106.5 (4)	H15A—C15—H15B	107.7
C8—S2—C5	115.1 (4)	C15—C16—S4	116.3 (2)
C5—S1'—C6'	104.1 (5)	C15—C16—H16A	108.2
C8'—S2'—C5	103.7 (5)	S4—C16—H16A	108.2
C13—S3—C14	100.50 (14)	C15—C16—H16B	108.2
C13—S4—C16	101.20 (12)	S4—C16—H16B	108.2
C29—S5—C30	99.26 (12)	H16A—C16—H16B	107.4
C29—S6—C32	102.20 (12)	O8—C17—O7	126.5 (2)
C21—S7—C22	100.94 (13)	O8—C17—C18	116.3 (2)
C21—S8—C24	99.81 (15)	O7—C17—C18	117.2 (2)
C1—O1—Cu1	124.67 (15)	C21—C18—C19	122.3 (2)
C1—O2—Cu1^i	120.98 (15)	C21—C18—C17	118.2 (2)
C9—O4—Cu1	124.25 (15)	C19—C18—C17	119.4 (2)
C9—O5—Cu1^i	121.55 (15)	O9—C19—C18	120.0 (3)
C17—O7—Cu2	125.91 (16)	O9—C19—C20	121.1 (3)
C17—O8—Cu2^ii	119.02 (15)	C18—C19—C20	118.8 (3)
C25—O10—Cu2	123.78 (14)	C19—C20—H20A	109.5
C25—O11—Cu2^ii	122.87 (15)	C19—C20—H20B	109.5
Cu1—O1W—H1W1	119 (2)	H20A—C20—H20B	109.5
Cu1—O1W—H1W2	129.0 (19)	C19—C20—H20C	109.5
H1W1—O1W—H1W2	110 (2)	H20A—C20—H20C	109.5
Cu2—O2W—H2W1	124 (2)	H20B—C20—H20C	109.5
Cu2—O2W—H2W2	112 (2)	C18—C21—S7	123.60 (19)
H2W1—O2W—H2W2	109 (2)	C18—C21—S8	118.00 (18)
O1—C1—O2	126.3 (2)	S7—C21—S8	118.39 (14)
O1—C1—C2	118.0 (2)	C23—C22—S7	115.9 (3)
O2—C1—C2	115.8 (2)	C23—C22—H22A	108.3
C5—C2—C3	123.7 (2)	S7—C22—H22A	108.3
C5—C2—C1	119.3 (2)	C23—C22—H22B	108.3
C3—C2—C1	117.0 (2)	S7—C22—H22B	108.3
O3—C3—C2	120.8 (2)	H22A—C22—H22B	107.4
O3—C3—C4	121.1 (2)	C24—C23—C22	114.6 (3)
C2—C3—C4	118.1 (2)	C24—C23—H23A	108.6
C3—C4—H4A	109.5	C22—C23—H23A	108.6
C3—C4—H4B	109.5	C24—C23—H23B	108.6
H4A—C4—H4B	109.5	C22—C23—H23B	108.6
C3—C4—H4C	109.5	H23A—C23—H23B	107.6
H4A—C4—H4C	109.5	C23—C24—S8	114.4 (3)
H4B—C4—H4C	109.5	C23—C24—H24A	108.7
C2—C5—S1'	121.6 (3)	S8—C24—H24A	108.7
C2—C5—S1	124.5 (3)	C23—C24—H24B	108.7
C2—C5—S2	116.2 (2)	S8—C24—H24B	108.7
S1—C5—S2	118.7 (3)	H24A—C24—H24B	107.6
C2—C5—S2'	114.9 (2)	O10—C25—O11	124.9 (2)
S1'—C5—S2'	122.8 (3)	O10—C25—C26	117.38 (19)
C7—C6—S1	115.9 (11)	O11—C25—C26	117.7 (2)
C7—C6—H6A	108.3	C29—C26—C27	120.37 (19)
S1—C6—H6A	108.3	C29—C26—C25	121.3 (2)
C7—C6—H6B	108.3	C27—C26—C25	118.27 (19)
S1—C6—H6B	108.3	O12—C27—C26	120.1 (2)
H6A—C6—H6B	107.4	O12—C27—C28	118.0 (2)
C8—C7—C6	115.1 (13)	C26—C27—C28	121.8 (2)
C8—C7—H7A	108.5	C27—C28—H28A	109.5
C6—C7—H7A	108.5	C27—C28—H28B	109.5
C8—C7—H7B	108.5	H28A—C28—H28B	109.5
C6—C7—H7B	108.5	C27—C28—H28C	109.5
H7A—C7—H7B	107.5	H28A—C28—H28C	109.5
C7—C8—S2	114.5 (11)	H28B—C28—H28C	109.5
C7—C8—H8A	108.6	C26—C29—S6	122.72 (16)
S2—C8—H8A	108.6	C26—C29—S5	120.75 (17)
C7—C8—H8B	108.6	S6—C29—S5	116.51 (12)
S2—C8—H8B	108.6	C31—C30—S5	114.3 (2)
H8A—C8—H8B	107.6	C31—C30—H30A	108.7
C7'—C6'—S1'	118.1 (10)	S5—C30—H30A	108.7
C7'—C6'—H6'A	107.8	C31—C30—H30B	108.7
S1'—C6'—H6'A	107.8	S5—C30—H30B	108.7
C7'—C6'—H6'B	107.8	H30A—C30—H30B	107.6
S1'—C6'—H6'B	107.8	C30—C31—C32	111.1 (2)
H6'A—C6'—H6'B	107.1	C30—C31—H31A	109.4
C8'—C7'—C6'	116.8 (13)	C32—C31—H31A	109.4
C8'—C7'—H7'A	108.1	C30—C31—H31B	109.4
C6'—C7'—H7'A	108.1	C32—C31—H31B	109.4
C8'—C7'—H7'B	108.1	H31A—C31—H31B	108.0
C6'—C7'—H7'B	108.1	C31—C32—S6	116.0 (2)
H7'A—C7'—H7'B	107.3	C31—C32—H32A	108.3
C7'—C8'—S2'	133.5 (12)	S6—C32—H32A	108.3
C7'—C8'—H8'A	103.8	C31—C32—H32B	108.3
S2'—C8'—H8'A	103.8	S6—C32—H32B	108.3
C7'—C8'—H8'B	103.8	H32A—C32—H32B	107.4
S2'—C8'—H8'B	103.8
O2^i—Cu1—O1—C1	−0.9 (5)	O4—C9—C10—C13	−0.1 (4)
O5^i—Cu1—O1—C1	−84.13 (19)	O5—C9—C10—C13	178.9 (2)
O4—Cu1—O1—C1	84.21 (19)	O4—C9—C10—C11	−179.9 (2)
O1W—Cu1—O1—C1	176.34 (19)	O5—C9—C10—C11	−0.8 (3)
Cu1^i—Cu1—O1—C1	1.05 (18)	C13—C10—C11—O6	102.5 (3)
O2^i—Cu1—O4—C9	82.44 (19)	C9—C10—C11—O6	−77.7 (3)
O1—Cu1—O4—C9	−85.60 (19)	C13—C10—C11—C12	−80.0 (3)
O5^i—Cu1—O4—C9	−1.7 (5)	C9—C10—C11—C12	99.8 (3)
O1W—Cu1—O4—C9	178.51 (19)	C9—C10—C13—S4	−5.5 (4)
Cu1^i—Cu1—O4—C9	−3.15 (18)	C11—C10—C13—S4	174.21 (19)
O11^ii—Cu2—O7—C17	−86.8 (2)	C9—C10—C13—S3	174.11 (18)
O10—Cu2—O7—C17	80.4 (2)	C11—C10—C13—S3	−6.1 (3)
O8^ii—Cu2—O7—C17	−1.1 (5)	C16—S4—C13—C10	164.3 (2)
O2W—Cu2—O7—C17	173.56 (19)	C16—S4—C13—S3	−15.31 (18)
Cu2^ii—Cu2—O7—C17	−2.83 (19)	C14—S3—C13—C10	141.9 (2)
O11^ii—Cu2—O10—C25	26.6 (5)	C14—S3—C13—S4	−38.39 (18)
O8^ii—Cu2—O10—C25	95.85 (19)	C13—S3—C14—C15	68.9 (3)
O7—Cu2—O10—C25	−72.55 (19)	S3—C14—C15—C16	−29.7 (4)
O2W—Cu2—O10—C25	−167.31 (18)	C14—C15—C16—S4	−41.1 (4)
Cu2^ii—Cu2—O10—C25	8.25 (17)	C13—S4—C16—C15	64.3 (3)
Cu1—O1—C1—O2	−3.1 (3)	Cu2^ii—O8—C17—O7	−7.0 (3)
Cu1—O1—C1—C2	178.14 (15)	Cu2^ii—O8—C17—C18	173.32 (15)
Cu1^i—O2—C1—O1	3.5 (3)	Cu2—O7—C17—O8	6.9 (4)
Cu1^i—O2—C1—C2	−177.68 (15)	Cu2—O7—C17—C18	−173.37 (15)
O1—C1—C2—C5	−95.4 (3)	O8—C17—C18—C21	−96.6 (3)
O2—C1—C2—C5	85.7 (3)	O7—C17—C18—C21	83.6 (3)
O1—C1—C2—C3	83.5 (3)	O8—C17—C18—C19	82.3 (3)
O2—C1—C2—C3	−95.4 (3)	O7—C17—C18—C19	−97.4 (3)
C5—C2—C3—O3	−5.4 (4)	C21—C18—C19—O9	4.3 (4)
C1—C2—C3—O3	175.7 (2)	C17—C18—C19—O9	−174.6 (3)
C5—C2—C3—C4	174.3 (3)	C21—C18—C19—C20	−174.9 (3)
C1—C2—C3—C4	−4.6 (4)	C17—C18—C19—C20	6.2 (4)
C3—C2—C5—S1'	12.3 (7)	C19—C18—C21—S7	0.1 (4)
C1—C2—C5—S1'	−168.8 (6)	C17—C18—C21—S7	178.98 (18)
C3—C2—C5—S1	0.8 (7)	C19—C18—C21—S8	178.5 (2)
C1—C2—C5—S1	179.7 (6)	C17—C18—C21—S8	−2.5 (3)
C3—C2—C5—S2	171.7 (2)	C22—S7—C21—C18	168.5 (2)
C1—C2—C5—S2	−9.5 (4)	C22—S7—C21—S8	−10.0 (2)
C3—C2—C5—S2'	−158.5 (2)	C24—S8—C21—C18	139.4 (2)
C1—C2—C5—S2'	20.4 (4)	C24—S8—C21—S7	−42.0 (2)
C6'—S1'—C5—C2	156.5 (5)	C21—S7—C22—C23	61.9 (3)
C6'—S1'—C5—S1	−94 (3)	S7—C22—C23—C24	−45.7 (5)
C6'—S1'—C5—S2	−2.3 (9)	C22—C23—C24—S8	−23.5 (5)
C6'—S1'—C5—S2'	−33.4 (9)	C21—S8—C24—C23	65.6 (3)
C6—S1—C5—C2	−171.0 (5)	Cu2—O10—C25—O11	−10.1 (3)
C6—S1—C5—S1'	113 (3)	Cu2—O10—C25—C26	169.07 (14)
C6—S1—C5—S2	18.4 (10)	Cu2^ii—O11—C25—O10	4.4 (3)
C6—S1—C5—S2'	−12.2 (9)	Cu2^ii—O11—C25—C26	−174.85 (14)
C8—S2—C5—C2	172.5 (6)	O10—C25—C26—C29	−6.7 (3)
C8—S2—C5—S1'	−27.6 (8)	O11—C25—C26—C29	172.5 (2)
C8—S2—C5—S1	−16.1 (8)	O10—C25—C26—C27	176.7 (2)
C8—S2—C5—S2'	78.6 (6)	O11—C25—C26—C27	−4.0 (3)
C8'—S2'—C5—C2	173.5 (5)	C29—C26—C27—O12	−27.6 (3)
C8'—S2'—C5—S1'	2.8 (8)	C25—C26—C27—O12	148.9 (2)
C8'—S2'—C5—S1	12.7 (7)	C29—C26—C27—C28	150.0 (2)
C8'—S2'—C5—S2	−87.2 (6)	C25—C26—C27—C28	−33.4 (3)
C5—S1—C6—C7	−41.6 (13)	C27—C26—C29—S6	174.73 (17)
S1—C6—C7—C8	67.1 (19)	C25—C26—C29—S6	−1.7 (3)
C6—C7—C8—S2	−61 (2)	C27—C26—C29—S5	−7.2 (3)
C5—S2—C8—C7	34.3 (14)	C25—C26—C29—S5	176.33 (16)
C5—S1'—C6'—C7'	50.9 (13)	C32—S6—C29—C26	−162.1 (2)
S1'—C6'—C7'—C8'	−34 (2)	C32—S6—C29—S5	19.76 (18)
C6'—C7'—C8'—S2'	−10 (3)	C30—S5—C29—C26	−143.88 (19)
C5—S2'—C8'—C7'	24.6 (17)	C30—S5—C29—S6	34.28 (16)
Cu1—O4—C9—O5	7.3 (3)	C29—S5—C30—C31	−72.9 (2)
Cu1—O4—C9—C10	−173.74 (15)	S5—C30—C31—C32	36.9 (3)
Cu1^i—O5—C9—O4	−7.5 (3)	C30—C31—C32—S6	35.3 (3)
Cu1^i—O5—C9—C10	173.49 (15)	C29—S6—C32—C31	−65.2 (3)

Symmetry codes: (i) −x+1, −y+1, −z+1; (ii) −x, −y+1, −z+1.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O1W—H1W1···O3^iii	0.84 (1)	1.94 (2)	2.745 (3)	159 (3)
O1W—H1W2···O12	0.85 (1)	2.02 (1)	2.847 (3)	166 (3)
O2W—H2W1···O6^iv	0.86 (1)	1.96 (1)	2.790 (3)	165 (3)
O2W—H2W2···O9^v	0.85 (1)	1.98 (2)	2.804 (3)	162 (3)

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