Bis[1,2(η⁵)-penta­methyl­cyclo­penta­dienyl]dipyridine-3κN,4κN-tetra-μ₃-sulfido-tetra­hedro-dimolybdenum(V)dicopper(I) bis­(perchlorate)

The cluster dication of the title compound, [Cu₂Mo₂(C₁₀H₁₅)₂S₄(C₅H₅N)₂](ClO₄)₂, has [(η⁵-C₅Me₅)₂Mo₂(μ-S)₂S₂] units linked to Cu(py)⁺ units (py is pyridine) by Cu—S bonds and features a cubane-like [Mo₂S₄Cu₂] core framework. The Cu atom shows a distorted tetra­hedral geometry in a tetra­hedron of three μ₃-S atoms and one N atom.

Key indicators

• Single-crystal X-ray study
• T = 193 K
• Mean [sigma](C-C) = 0.007 Å
• Disorder in solvent or counterion
• R factor = 0.036
• wR factor = 0.090
• Data-to-parameter ratio = 14.7

checkCIF/PLATON results

No syntax errors found



Alert level C
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT062_ALERT_4_C Rescale T(min) & T(max) by .....................       0.95
PLAT214_ALERT_2_C Atom O6A     (Anion/Solvent) ADP max/min Ratio         4.20 prola
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.90 Ratio
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for        Cl2
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for        Cl1
PLAT302_ALERT_4_C Anion/Solvent Disorder .........................      23.00 Perc.
PLAT380_ALERT_4_C Check Incorrectly? Oriented X(sp2)-Methyl Moiety         C6
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          3
              Cl O4

Alert level G
ABSTM02_ALERT_3_G  When printed, the submitted absorption T values will be
            replaced by the scaled T values. Since the ratio of scaled T's
            is identical to the ratio of reported T values, the scaling
            does not imply a change to the absorption corrections used in
            the study.
            Ratio of Tmax expected/reported      0.948
            Tmax scaled      0.582 Tmin scaled      0.479

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

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

---

Computing details

Data collection: CrystalClear (Rigaku, 2001); cell refinement: CrystalClear; data reduction: CrystalStructure (Rigaku/MSC, 2004); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: Please provide details; software used to prepare material for publication: SHELXL97.

Bis[1,2(η⁵)-pentamethylcyclopentadienyl]dipyridine-3κN,4κN-tetra-µ₃– sulfido-tetrahedro-dimolybdenum(V)dicopper(I) bis(perchlorate)

Crystal data

[Cu2Mo2(C10H15)2S4(C5H5N)2](ClO4)2	F(000) = 2152
Mr = 1074.80	Dx = 1.812 Mg m^−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybc	Cell parameters from 14841 reflections
a = 11.217 (2) Å	θ = 3.0–25.4°
b = 22.171 (4) Å	µ = 2.08 mm^−1
c = 16.594 (3) Å	T = 193 K
β = 107.27 (3)°	Block, dark-brown
V = 3940.8 (14) Å^3	0.38 × 0.32 × 0.26 mm
Z = 4

Data collection

Rigaku Mercury CCD area-detector diffractometer	7198 independent reflections
Radiation source: fine-focus sealed tube	6734 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.033
ω scans	θmax = 25.4°, θmin = 3.0°
Absorption correction: multi-scan (Jacobson, 1998)	h = −13→13
Tmin = 0.505, Tmax = 0.614	k = −26→26
38154 measured reflections	l = −18→19

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)] = 0.036	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.090	H-atom parameters constrained
S = 1.06	w = 1/[σ^2(Fo^2) + (0.045P)^2 + 5.81P] where P = (Fo^2 + 2Fc^2)/3
7198 reflections	(Δ/σ)max = 0.001
489 parameters	Δρmax = 0.86 e Å^−3
0 restraints	Δρmin = −0.53 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.

Refinement. Refinement of F² against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F², conventional R-factors R are based on F, with F set to zero for negative F². The threshold expression of F² > σ(F²) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F² are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

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

	x	y	z	Uiso*/Ueq	Occ. (<1)
Mo1	0.09097 (3)	0.181139 (13)	0.061454 (18)	0.02213 (9)
Mo2	0.35575 (3)	0.166653 (14)	0.11486 (2)	0.02573 (9)
S1	0.20470 (8)	0.09307 (4)	0.06034 (6)	0.0283 (2)
S2	0.23911 (8)	0.23973 (4)	0.15835 (6)	0.02723 (19)
S3	0.06310 (9)	0.22454 (4)	−0.06308 (6)	0.0325 (2)
S4	0.40418 (9)	0.20612 (5)	0.00396 (7)	0.0375 (2)
Cu1	0.22141 (5)	0.14865 (2)	−0.04991 (3)	0.03875 (13)
Cu2	0.24681 (5)	0.26834 (2)	0.02936 (3)	0.03619 (13)
N1	0.2013 (3)	0.11446 (16)	−0.1612 (2)	0.0409 (8)
N2	0.2670 (3)	0.35353 (14)	0.0076 (2)	0.0339 (7)
C1	−0.1320 (3)	0.18461 (17)	0.0213 (2)	0.0296 (8)
C2	−0.0836 (3)	0.22362 (17)	0.0912 (3)	0.0334 (9)
C3	−0.0207 (4)	0.1872 (2)	0.1612 (2)	0.0395 (10)
C4	−0.0253 (3)	0.12686 (19)	0.1350 (3)	0.0389 (10)
C5	−0.0923 (3)	0.12539 (17)	0.0467 (3)	0.0318 (8)
C6	−0.2186 (4)	0.2027 (3)	−0.0629 (3)	0.0569 (13)
H6A	−0.3052	0.1999	−0.0615	0.085*
H6B	−0.2067	0.1757	−0.1066	0.085*
H6C	−0.2005	0.2443	−0.0756	0.085*
C7	−0.1034 (5)	0.2903 (2)	0.0913 (4)	0.0648 (15)
H7A	−0.1065	0.3069	0.0360	0.097*
H7B	−0.0344	0.3090	0.1349	0.097*
H7C	−0.1823	0.2988	0.1032	0.097*
C8	0.0282 (5)	0.2097 (4)	0.2501 (3)	0.084 (2)
H8A	−0.0362	0.2051	0.2786	0.125*
H8B	0.0506	0.2524	0.2495	0.125*
H8C	0.1023	0.1864	0.2802	0.125*
C9	0.0187 (5)	0.0728 (3)	0.1895 (4)	0.080 (2)
H9A	0.0866	0.0846	0.2395	0.120*
H9B	0.0490	0.0422	0.1577	0.120*
H9C	−0.0506	0.0562	0.2072	0.120*
C10	−0.1274 (5)	0.0695 (2)	−0.0063 (4)	0.0655 (16)
H10A	−0.2109	0.0563	−0.0066	0.098*
H10B	−0.0668	0.0375	0.0173	0.098*
H10C	−0.1273	0.0783	−0.0642	0.098*
C11	0.5601 (4)	0.1241 (2)	0.1554 (3)	0.0429 (10)
C12	0.5682 (4)	0.1804 (2)	0.1953 (3)	0.0475 (12)
C13	0.4942 (4)	0.17760 (19)	0.2515 (3)	0.0429 (10)
C14	0.4413 (3)	0.11930 (19)	0.2448 (2)	0.0366 (9)
C15	0.4808 (4)	0.08613 (18)	0.1849 (3)	0.0380 (9)
C16	0.6321 (5)	0.1056 (3)	0.0961 (4)	0.0801 (19)
H16A	0.6454	0.1409	0.0642	0.120*
H16B	0.5849	0.0750	0.0569	0.120*
H16C	0.7131	0.0889	0.1285	0.120*
C17	0.6484 (5)	0.2321 (3)	0.1855 (5)	0.086 (2)
H17A	0.6123	0.2700	0.1981	0.129*
H17B	0.6528	0.2332	0.1274	0.129*
H17C	0.7325	0.2271	0.2245	0.129*
C18	0.4892 (5)	0.2244 (3)	0.3156 (4)	0.081 (2)
H18A	0.5530	0.2156	0.3690	0.122*
H18B	0.4065	0.2239	0.3243	0.122*
H18C	0.5047	0.2643	0.2953	0.122*
C19	0.3687 (4)	0.0945 (3)	0.2999 (3)	0.0622 (15)
H19A	0.3176	0.0605	0.2713	0.093*
H19B	0.3145	0.1261	0.3110	0.093*
H19C	0.4266	0.0808	0.3534	0.093*
C20	0.4594 (5)	0.0205 (2)	0.1659 (4)	0.0631 (14)
H20A	0.5281	−0.0028	0.2032	0.095*
H20B	0.4556	0.0129	0.1070	0.095*
H20C	0.3805	0.0082	0.1750	0.095*
C21	0.0909 (5)	0.0965 (2)	−0.2079 (3)	0.0579 (13)
H21	0.0229	0.0989	−0.1849	0.069*
C22	0.0689 (6)	0.0741 (2)	−0.2889 (3)	0.0699 (16)
H22	−0.0123	0.0617	−0.3211	0.084*
C23	0.1673 (8)	0.0703 (2)	−0.3210 (3)	0.0763 (19)
H23	0.1557	0.0545	−0.3760	0.092*
C24	0.2826 (7)	0.0895 (3)	−0.2737 (4)	0.0739 (18)
H24	0.3517	0.0877	−0.2956	0.089*
C25	0.2969 (5)	0.1111 (2)	−0.1945 (3)	0.0576 (13)
H25	0.3772	0.1244	−0.1617	0.069*
C26	0.1702 (4)	0.38752 (18)	−0.0347 (3)	0.0392 (9)
H26	0.0910	0.3690	−0.0577	0.047*
C27	0.1814 (5)	0.4483 (2)	−0.0459 (3)	0.0476 (11)
H27	0.1110	0.4712	−0.0765	0.057*
C28	0.2948 (5)	0.4757 (2)	−0.0128 (3)	0.0511 (12)
H28	0.3041	0.5178	−0.0198	0.061*
C29	0.3944 (5)	0.4414 (2)	0.0304 (3)	0.0497 (11)
H29	0.4740	0.4594	0.0541	0.060*
C30	0.3781 (4)	0.38051 (19)	0.0394 (3)	0.0416 (10)
H30	0.4479	0.3568	0.0690	0.050*
Cl1	−0.27783 (11)	0.09810 (5)	−0.27319 (7)	0.0503 (3)
O1	−0.3879 (4)	0.11013 (18)	−0.2498 (3)	0.0822 (12)
O2	−0.2198 (4)	0.0461 (2)	−0.2328 (5)	0.140 (3)
O3	−0.1898 (4)	0.14605 (16)	−0.2467 (3)	0.0688 (10)
O4	−0.3101 (6)	0.0973 (4)	−0.3613 (3)	0.156 (3)
Cl2	0.79726 (11)	0.09614 (5)	0.37189 (8)	0.0528 (3)
O5	0.8863 (3)	0.0675 (2)	0.4391 (3)	0.0906 (14)
O6	0.8429 (12)	0.1531 (4)	0.3626 (8)	0.097 (4)	0.66 (2)
O7	0.7711 (14)	0.0670 (5)	0.2949 (8)	0.141 (7)	0.66 (2)
O8	0.6887 (9)	0.1045 (10)	0.3956 (10)	0.127 (7)	0.66 (2)
O6A	0.775 (4)	0.1568 (10)	0.3731 (18)	0.173 (17)	0.34 (2)
O7A	0.841 (3)	0.0866 (16)	0.3050 (17)	0.187 (15)	0.34 (2)
O8A	0.6885 (14)	0.0608 (10)	0.3519 (12)	0.075 (6)	0.34 (2)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Mo1	0.02316 (16)	0.02322 (16)	0.02189 (16)	−0.00110 (12)	0.00957 (12)	−0.00046 (11)
Mo2	0.02316 (16)	0.02547 (17)	0.03142 (18)	−0.00270 (12)	0.01248 (13)	0.00086 (12)
S1	0.0281 (5)	0.0239 (4)	0.0353 (5)	−0.0013 (4)	0.0131 (4)	−0.0028 (4)
S2	0.0287 (4)	0.0261 (4)	0.0283 (5)	−0.0039 (4)	0.0106 (4)	−0.0035 (3)
S3	0.0388 (5)	0.0360 (5)	0.0247 (5)	0.0015 (4)	0.0123 (4)	0.0037 (4)
S4	0.0391 (5)	0.0394 (6)	0.0426 (6)	−0.0031 (4)	0.0253 (5)	0.0047 (4)
Cu1	0.0501 (3)	0.0415 (3)	0.0305 (3)	−0.0022 (2)	0.0208 (2)	−0.0046 (2)
Cu2	0.0475 (3)	0.0276 (2)	0.0379 (3)	−0.0039 (2)	0.0194 (2)	0.0053 (2)
N1	0.054 (2)	0.042 (2)	0.0312 (18)	0.0074 (17)	0.0200 (17)	−0.0033 (15)
N2	0.0382 (18)	0.0315 (17)	0.0351 (18)	−0.0037 (14)	0.0156 (15)	0.0046 (14)
C1	0.0250 (18)	0.036 (2)	0.031 (2)	0.0034 (15)	0.0133 (16)	0.0005 (16)
C2	0.033 (2)	0.033 (2)	0.043 (2)	−0.0002 (16)	0.0251 (18)	−0.0083 (17)
C3	0.030 (2)	0.067 (3)	0.028 (2)	−0.0130 (19)	0.0172 (17)	−0.0056 (19)
C4	0.0217 (18)	0.049 (2)	0.050 (2)	0.0010 (17)	0.0166 (18)	0.021 (2)
C5	0.0216 (17)	0.0294 (19)	0.048 (2)	−0.0060 (15)	0.0155 (17)	−0.0078 (17)
C6	0.036 (2)	0.087 (4)	0.044 (3)	0.008 (2)	0.007 (2)	0.014 (3)
C7	0.071 (3)	0.036 (3)	0.109 (5)	−0.003 (2)	0.060 (3)	−0.017 (3)
C8	0.053 (3)	0.172 (7)	0.034 (3)	−0.039 (4)	0.025 (2)	−0.032 (3)
C9	0.046 (3)	0.093 (4)	0.111 (5)	0.021 (3)	0.039 (3)	0.075 (4)
C10	0.047 (3)	0.045 (3)	0.114 (5)	−0.016 (2)	0.039 (3)	−0.038 (3)
C11	0.027 (2)	0.050 (3)	0.054 (3)	0.0089 (19)	0.0164 (19)	0.015 (2)
C12	0.023 (2)	0.046 (3)	0.067 (3)	−0.0071 (18)	0.002 (2)	0.015 (2)
C13	0.026 (2)	0.046 (2)	0.045 (2)	0.0022 (18)	−0.0075 (18)	−0.0085 (19)
C14	0.0241 (18)	0.051 (2)	0.030 (2)	−0.0018 (17)	0.0007 (16)	0.0074 (18)
C15	0.030 (2)	0.035 (2)	0.046 (2)	0.0060 (17)	0.0061 (18)	0.0079 (18)
C16	0.057 (3)	0.111 (5)	0.089 (4)	0.040 (3)	0.047 (3)	0.034 (4)
C17	0.036 (3)	0.070 (4)	0.135 (6)	−0.028 (3)	0.000 (3)	0.032 (4)
C18	0.063 (3)	0.090 (4)	0.063 (4)	0.020 (3)	−0.024 (3)	−0.033 (3)
C19	0.039 (3)	0.101 (4)	0.045 (3)	−0.003 (3)	0.011 (2)	0.024 (3)
C20	0.059 (3)	0.040 (3)	0.077 (4)	0.008 (2)	−0.001 (3)	0.006 (2)
C21	0.075 (4)	0.051 (3)	0.048 (3)	0.003 (3)	0.019 (3)	−0.007 (2)
C22	0.103 (5)	0.050 (3)	0.050 (3)	0.000 (3)	0.013 (3)	−0.010 (2)
C23	0.152 (6)	0.047 (3)	0.037 (3)	0.021 (4)	0.039 (4)	0.000 (2)
C24	0.117 (5)	0.066 (4)	0.058 (4)	0.036 (4)	0.056 (4)	0.011 (3)
C25	0.070 (3)	0.063 (3)	0.053 (3)	0.016 (3)	0.037 (3)	0.007 (2)
C26	0.042 (2)	0.038 (2)	0.040 (2)	0.0037 (19)	0.0151 (19)	0.0040 (18)
C27	0.059 (3)	0.039 (2)	0.049 (3)	0.010 (2)	0.022 (2)	0.008 (2)
C28	0.078 (3)	0.032 (2)	0.055 (3)	−0.006 (2)	0.038 (3)	0.003 (2)
C29	0.055 (3)	0.045 (3)	0.053 (3)	−0.020 (2)	0.022 (2)	0.001 (2)
C30	0.041 (2)	0.040 (2)	0.045 (2)	−0.0068 (19)	0.0146 (19)	0.0061 (19)
Cl1	0.0569 (7)	0.0427 (6)	0.0474 (6)	−0.0028 (5)	0.0095 (5)	−0.0037 (5)
O1	0.069 (2)	0.071 (3)	0.120 (4)	−0.006 (2)	0.049 (3)	0.003 (2)
O2	0.078 (3)	0.056 (3)	0.275 (8)	0.012 (2)	0.036 (4)	0.070 (4)
O3	0.072 (2)	0.053 (2)	0.083 (3)	−0.0187 (18)	0.027 (2)	−0.0063 (19)
O4	0.117 (4)	0.276 (9)	0.070 (3)	−0.054 (5)	0.021 (3)	−0.073 (4)
Cl2	0.0443 (6)	0.0420 (6)	0.0709 (8)	−0.0008 (5)	0.0154 (6)	0.0072 (6)
O5	0.0397 (19)	0.093 (3)	0.121 (4)	0.001 (2)	−0.005 (2)	0.039 (3)
O6	0.120 (8)	0.040 (5)	0.137 (8)	−0.004 (5)	0.046 (7)	0.025 (5)
O7	0.149 (11)	0.084 (7)	0.138 (10)	0.059 (7)	−0.039 (9)	−0.056 (7)
O8	0.055 (5)	0.205 (16)	0.129 (10)	0.046 (7)	0.042 (6)	0.101 (11)
O6A	0.22 (3)	0.081 (13)	0.131 (19)	0.097 (18)	−0.082 (19)	−0.068 (13)
O7A	0.20 (3)	0.30 (4)	0.12 (2)	−0.01 (2)	0.13 (2)	−0.010 (19)
O8A	0.044 (7)	0.090 (12)	0.074 (10)	−0.019 (7)	−0.009 (6)	0.024 (8)

Geometric parameters (Å, º)

Mo1—S1	2.3354 (10)	C10—H10B	0.9800
Mo1—S2	2.3340 (11)	C10—H10C	0.9800
Mo1—S3	2.2159 (10)	C11—C12	1.404 (7)
Mo1—C5	2.348 (3)	C11—C15	1.413 (6)
Mo1—C2	2.354 (3)	C11—C16	1.504 (7)
Mo1—C3	2.358 (4)	C12—C13	1.422 (7)
Mo1—C4	2.362 (4)	C12—C17	1.496 (6)
Mo1—C1	2.391 (4)	C13—C14	1.413 (6)
Mo1—Cu2	2.7623 (7)	C13—C18	1.499 (7)
Mo1—Cu1	2.7713 (8)	C14—C15	1.410 (6)
Mo1—Mo2	2.8543 (8)	C14—C19	1.498 (6)
Mo2—S1	2.3324 (10)	C15—C20	1.494 (6)
Mo2—S2	2.3277 (10)	C16—H16A	0.9800
Mo2—S4	2.2452 (11)	C16—H16B	0.9800
Mo2—C14	2.332 (4)	C16—H16C	0.9800
Mo2—C13	2.349 (4)	C17—H17A	0.9800
Mo2—C15	2.353 (4)	C17—H17B	0.9800
Mo2—C12	2.380 (4)	C17—H17C	0.9800
Mo2—C11	2.384 (4)	C18—H18A	0.9800
Mo2—Cu1	2.7311 (11)	C18—H18B	0.9800
Mo2—Cu2	2.7495 (8)	C18—H18C	0.9800
Cu1—N1	1.947 (3)	C19—H19A	0.9800
S1—Cu1	2.2592 (11)	C19—H19B	0.9800
S3—Cu1	2.4086 (11)	C19—H19C	0.9800
S4—Cu1	2.3532 (13)	C20—H20A	0.9800
S2—Cu2	2.2587 (11)	C20—H20B	0.9800
S3—Cu2	2.3802 (13)	C20—H20C	0.9800
S4—Cu2	2.3746 (12)	C21—C22	1.385 (7)
Cu2—N2	1.949 (3)	C21—H21	0.9500
Cu1—Cu2	2.9379 (9)	C22—C23	1.363 (9)
N1—C21	1.312 (6)	C22—H22	0.9500
N1—C25	1.346 (6)	C23—C24	1.366 (9)
N2—C26	1.337 (5)	C23—H23	0.9500
N2—C30	1.341 (5)	C24—C25	1.362 (7)
C1—C5	1.410 (5)	C24—H24	0.9500
C1—C2	1.419 (5)	C25—H25	0.9500
C1—C6	1.501 (6)	C26—C27	1.371 (6)
C2—C3	1.420 (6)	C26—H26	0.9500
C2—C7	1.495 (6)	C27—C28	1.369 (7)
C3—C4	1.403 (6)	C27—H27	0.9500
C3—C8	1.498 (6)	C28—C29	1.365 (7)
C4—C5	1.435 (6)	C28—H28	0.9500
C4—C9	1.495 (6)	C29—C30	1.377 (6)
C5—C10	1.503 (6)	C29—H29	0.9500
C6—H6A	0.9800	C30—H30	0.9500
C6—H6B	0.9800	Cl1—O2	1.393 (4)
C6—H6C	0.9800	Cl1—O4	1.399 (5)
C7—H7A	0.9800	Cl1—O1	1.425 (4)
C7—H7B	0.9800	Cl1—O3	1.428 (4)
C7—H7C	0.9800	Cl2—O7A	1.355 (18)
C8—H8A	0.9800	Cl2—O6A	1.371 (18)
C8—H8B	0.9800	Cl2—O7	1.383 (11)
C8—H8C	0.9800	Cl2—O6	1.388 (8)
C9—H9A	0.9800	Cl2—O8	1.398 (9)
C9—H9B	0.9800	Cl2—O8A	1.404 (12)
C9—H9C	0.9800	Cl2—O5	1.409 (4)
C10—H10A	0.9800
S2—Mo1—S1	101.06 (4)	C2—C1—C6	125.7 (4)
S3—Mo1—S1	106.37 (4)	C5—C1—Mo1	71.0 (2)
S3—Mo1—S2	105.98 (4)	C2—C1—Mo1	71.2 (2)
S3—Mo1—C5	104.74 (11)	C6—C1—Mo1	127.0 (3)
S2—Mo1—C5	141.91 (10)	C1—C2—C3	107.4 (3)
S1—Mo1—C5	91.28 (9)	C1—C2—C7	125.7 (4)
S3—Mo1—C2	97.24 (11)	C3—C2—C7	126.8 (4)
S2—Mo1—C2	95.70 (10)	C1—C2—Mo1	74.0 (2)
S1—Mo1—C2	145.76 (10)	C3—C2—Mo1	72.6 (2)
C5—Mo1—C2	58.37 (13)	C7—C2—Mo1	121.9 (3)
S3—Mo1—C3	132.30 (11)	C4—C3—C2	108.9 (3)
S2—Mo1—C3	84.41 (10)	C4—C3—C8	126.4 (5)
S1—Mo1—C3	117.27 (12)	C2—C3—C8	124.3 (5)
C5—Mo1—C3	58.14 (14)	C4—C3—Mo1	72.9 (2)
C2—Mo1—C3	35.08 (14)	C2—C3—Mo1	72.3 (2)
S3—Mo1—C4	139.12 (10)	C8—C3—Mo1	126.5 (3)
S2—Mo1—C4	108.48 (11)	C3—C4—C5	107.4 (3)
S1—Mo1—C4	87.98 (11)	C3—C4—C9	126.9 (5)
C5—Mo1—C4	35.47 (14)	C5—C4—C9	125.4 (5)
C2—Mo1—C4	58.29 (14)	C3—C4—Mo1	72.5 (2)
C3—Mo1—C4	34.57 (15)	C5—C4—Mo1	71.7 (2)
S3—Mo1—C1	83.11 (10)	C9—C4—Mo1	126.0 (3)
S2—Mo1—C1	130.23 (9)	C1—C5—C4	107.9 (3)
S1—Mo1—C1	123.61 (9)	C1—C5—C10	126.1 (4)
C5—Mo1—C1	34.60 (13)	C4—C5—C10	125.7 (4)
C2—Mo1—C1	34.79 (13)	C1—C5—Mo1	74.4 (2)
C3—Mo1—C1	57.58 (13)	C4—C5—Mo1	72.8 (2)
C4—Mo1—C1	57.86 (13)	C10—C5—Mo1	124.3 (3)
S1—Mo1—Cu2	101.84 (3)	C1—C6—H6A	109.5
S2—Mo1—Cu2	51.79 (3)	C1—C6—H6B	109.5
S3—Mo1—Cu2	55.83 (3)	H6A—C6—H6B	109.5
C5—Mo1—Cu2	158.86 (10)	C1—C6—H6C	109.5
C2—Mo1—Cu2	111.96 (10)	H6A—C6—H6C	109.5
C3—Mo1—Cu2	126.46 (11)	H6B—C6—H6C	109.5
C4—Mo1—Cu2	159.07 (12)	C2—C7—H7A	109.5
C1—Mo1—Cu2	126.40 (9)	C2—C7—H7B	109.5
S3—Mo1—Cu1	56.44 (3)	H7A—C7—H7B	109.5
S2—Mo1—Cu1	101.25 (3)	C2—C7—H7C	109.5
S1—Mo1—Cu1	51.65 (3)	H7A—C7—H7C	109.5
C5—Mo1—Cu1	114.37 (9)	H7B—C7—H7C	109.5
C2—Mo1—Cu1	151.73 (10)	C3—C8—H8A	109.5
C3—Mo1—Cu1	168.15 (12)	C3—C8—H8B	109.5
C4—Mo1—Cu1	133.91 (11)	H8A—C8—H8B	109.5
C1—Mo1—Cu1	122.58 (9)	C3—C8—H8C	109.5
Cu2—Mo1—Cu1	64.13 (2)	H8A—C8—H8C	109.5
S3—Mo1—Mo2	100.61 (4)	H8B—C8—H8C	109.5
S2—Mo1—Mo2	52.15 (3)	C4—C9—H9A	109.5
S1—Mo1—Mo2	52.26 (2)	C4—C9—H9B	109.5
C5—Mo1—Mo2	140.46 (9)	H9A—C9—H9B	109.5
C2—Mo1—Mo2	146.49 (10)	C4—C9—H9C	109.5
C3—Mo1—Mo2	120.60 (10)	H9A—C9—H9C	109.5
C4—Mo1—Mo2	117.74 (9)	H9B—C9—H9C	109.5
C1—Mo1—Mo2	175.00 (9)	C5—C10—H10A	109.5
Cu2—Mo1—Mo2	58.592 (17)	C5—C10—H10B	109.5
Cu1—Mo1—Mo2	58.06 (2)	H10A—C10—H10B	109.5
S2—Mo2—S1	101.34 (4)	C5—C10—H10C	109.5
S4—Mo2—S1	106.22 (4)	H10A—C10—H10C	109.5
S4—Mo2—S2	106.14 (4)	H10B—C10—H10C	109.5
S4—Mo2—C14	143.09 (10)	C12—C11—C15	109.0 (4)
S2—Mo2—C14	98.14 (11)	C12—C11—C16	125.3 (4)
C14—Mo2—S1	95.49 (10)	C15—C11—C16	125.5 (5)
S4—Mo2—C13	119.93 (12)	C12—C11—Mo2	72.7 (2)
S2—Mo2—C13	84.28 (11)	C15—C11—Mo2	71.5 (2)
C14—Mo2—C13	35.13 (15)	C16—C11—Mo2	125.5 (3)
S1—Mo2—C13	129.99 (12)	C11—C12—C13	107.5 (4)
S4—Mo2—C15	116.51 (11)	C11—C12—C17	126.0 (5)
S2—Mo2—C15	133.05 (11)	C13—C12—C17	126.3 (5)
C14—Mo2—C15	35.01 (15)	C11—C12—Mo2	73.0 (2)
S1—Mo2—C15	85.34 (10)	C13—C12—Mo2	71.3 (2)
C13—Mo2—C15	58.37 (15)	C17—C12—Mo2	124.9 (3)
S4—Mo2—C12	87.93 (12)	C14—C13—C12	107.6 (4)
S2—Mo2—C12	107.35 (13)	C14—C13—C18	125.8 (5)
C14—Mo2—C12	58.06 (14)	C12—C13—C18	126.0 (5)
S1—Mo2—C12	142.97 (11)	C14—C13—Mo2	71.8 (2)
C13—Mo2—C12	34.98 (17)	C12—C13—Mo2	73.7 (2)
C15—Mo2—C12	57.97 (14)	C18—C13—Mo2	127.1 (3)
S4—Mo2—C11	86.52 (11)	C15—C14—C13	108.7 (4)
S2—Mo2—C11	140.35 (12)	C15—C14—C19	125.5 (4)
C14—Mo2—C11	57.56 (14)	C13—C14—C19	125.4 (4)
S1—Mo2—C11	111.07 (12)	C15—C14—Mo2	73.3 (2)
C13—Mo2—C11	57.56 (16)	C13—C14—Mo2	73.1 (2)
C15—Mo2—C11	34.69 (14)	C19—C14—Mo2	125.5 (3)
C12—Mo2—C11	34.28 (16)	C14—C15—C11	107.2 (4)
S4—Mo2—Cu1	55.41 (3)	C14—C15—C20	126.3 (4)
S2—Mo2—Cu1	102.61 (3)	C11—C15—C20	125.9 (4)
C14—Mo2—Cu1	144.35 (10)	C14—C15—Mo2	71.7 (2)
S1—Mo2—Cu1	52.28 (3)	C11—C15—Mo2	73.8 (2)
C13—Mo2—Cu1	172.42 (11)	C20—C15—Mo2	126.9 (3)
C15—Mo2—Cu1	117.01 (11)	C11—C16—H16A	109.5
C12—Mo2—Cu1	137.99 (13)	C11—C16—H16B	109.5
C11—Mo2—Cu1	115.04 (12)	H16A—C16—H16B	109.5
S4—Mo2—Cu2	55.67 (3)	C11—C16—H16C	109.5
S2—Mo2—Cu2	52.02 (3)	H16A—C16—H16C	109.5
C14—Mo2—Cu2	147.54 (11)	H16B—C16—H16C	109.5
S1—Mo2—Cu2	102.30 (4)	C12—C17—H17A	109.5
C13—Mo2—Cu2	118.58 (11)	C12—C17—H17B	109.5
C15—Mo2—Cu2	170.17 (10)	H17A—C17—H17B	109.5
C12—Mo2—Cu2	113.68 (11)	C12—C17—H17C	109.5
C11—Mo2—Cu2	135.49 (10)	H17A—C17—H17C	109.5
Cu1—Mo2—Cu2	64.83 (2)	H17B—C17—H17C	109.5
S4—Mo2—Mo1	100.63 (4)	C13—C18—H18A	109.5
S2—Mo2—Mo1	52.34 (3)	C13—C18—H18B	109.5
C14—Mo2—Mo1	116.24 (10)	H18A—C18—H18B	109.5
S1—Mo2—Mo1	52.35 (3)	C13—C18—H18C	109.5
C13—Mo2—Mo1	128.09 (11)	H18A—C18—H18C	109.5
C15—Mo2—Mo1	130.66 (10)	H18B—C18—H18C	109.5
C12—Mo2—Mo1	159.39 (13)	C14—C19—H19A	109.5
C11—Mo2—Mo1	163.13 (11)	C14—C19—H19B	109.5
Cu1—Mo2—Mo1	59.45 (3)	H19A—C19—H19B	109.5
Cu2—Mo2—Mo1	59.033 (19)	C14—C19—H19C	109.5
Cu1—S1—Mo2	72.98 (4)	H19A—C19—H19C	109.5
Cu1—S1—Mo1	74.17 (3)	H19B—C19—H19C	109.5
Mo2—S1—Mo1	75.39 (3)	C15—C20—H20A	109.5
Cu2—S2—Mo2	73.65 (3)	C15—C20—H20B	109.5
Cu2—S2—Mo1	73.93 (4)	H20A—C20—H20B	109.5
Mo2—S2—Mo1	75.51 (3)	C15—C20—H20C	109.5
Mo1—S3—Cu2	73.79 (4)	H20A—C20—H20C	109.5
Mo1—S3—Cu1	73.50 (4)	H20B—C20—H20C	109.5
Cu2—S3—Cu1	75.68 (4)	N1—C21—C22	123.1 (5)
Mo2—S4—Cu1	72.83 (4)	N1—C21—H21	118.4
Mo2—S4—Cu2	72.99 (4)	C22—C21—H21	118.4
Cu1—S4—Cu2	76.84 (4)	C23—C22—C21	118.0 (6)
S1—Cu1—S3	102.61 (4)	C23—C22—H22	121.0
S1—Cu1—S4	105.08 (5)	C21—C22—H22	121.0
S4—Cu1—S3	101.06 (4)	C22—C23—C24	119.7 (5)
N1—Cu1—S1	122.81 (11)	C22—C23—H23	120.2
N1—Cu1—S3	108.14 (11)	C24—C23—H23	120.2
N1—Cu1—S4	114.43 (12)	C25—C24—C23	118.9 (6)
N1—Cu1—Mo2	151.74 (11)	C25—C24—H24	120.5
S1—Cu1—Mo2	54.75 (3)	C23—C24—H24	120.5
S4—Cu1—Mo2	51.76 (3)	N1—C25—C24	122.3 (6)
S3—Cu1—Mo2	99.29 (4)	N1—C25—H25	118.8
N1—Cu1—Mo1	142.99 (11)	C24—C25—H25	118.8
S1—Cu1—Mo1	54.17 (3)	N2—C26—C27	122.1 (4)
S4—Cu1—Mo1	100.30 (3)	N2—C26—H26	118.9
S3—Cu1—Mo1	50.06 (3)	C27—C26—H26	118.9
Mo2—Cu1—Mo1	62.49 (2)	C28—C27—C26	119.6 (4)
N1—Cu1—Cu2	138.16 (11)	C28—C27—H27	120.2
S1—Cu1—Cu2	98.65 (3)	C26—C27—H27	120.2
S4—Cu1—Cu2	51.91 (3)	C29—C28—C27	118.8 (4)
S3—Cu1—Cu2	51.72 (3)	C29—C28—H28	120.6
Mo2—Cu1—Cu2	57.888 (16)	C27—C28—H28	120.6
Mo1—Cu1—Cu2	57.784 (15)	C28—C29—C30	119.3 (4)
S2—Cu2—S3	103.10 (4)	C28—C29—H29	120.4
S2—Cu2—S4	104.16 (4)	C30—C29—H29	120.4
S4—Cu2—S3	101.28 (4)	N2—C30—C29	122.2 (4)
N2—Cu2—S2	119.13 (10)	N2—C30—H30	118.9
N2—Cu2—S3	113.72 (10)	C29—C30—H30	118.9
N2—Cu2—S4	113.39 (10)	O2—Cl1—O4	115.6 (5)
N2—Cu2—Mo2	146.30 (10)	O2—Cl1—O1	110.0 (3)
S2—Cu2—Mo2	54.33 (3)	O4—Cl1—O1	108.1 (3)
S4—Cu2—Mo2	51.34 (3)	O2—Cl1—O3	106.6 (3)
S3—Cu2—Mo2	99.50 (4)	O4—Cl1—O3	105.8 (3)
N2—Cu2—Mo1	146.00 (10)	O1—Cl1—O3	110.6 (2)
S2—Cu2—Mo1	54.28 (3)	O7A—Cl2—O6A	106 (2)
S4—Cu2—Mo1	100.02 (3)	O6A—Cl2—O7	118.9 (11)
S3—Cu2—Mo1	50.38 (3)	O7A—Cl2—O6	79.4 (15)
Mo2—Cu2—Mo1	62.37 (2)	O7—Cl2—O6	107.8 (9)
N2—Cu2—Cu1	142.55 (10)	O7A—Cl2—O8	143.7 (14)
S2—Cu2—Cu1	98.32 (3)	O6A—Cl2—O8	71.6 (17)
S4—Cu2—Cu1	51.25 (3)	O7—Cl2—O8	111.0 (8)
S3—Cu2—Cu1	52.60 (3)	O6—Cl2—O8	106.9 (7)
Mo2—Cu2—Cu1	57.28 (2)	O7A—Cl2—O8A	102.6 (14)
Mo1—Cu2—Cu1	58.08 (2)	O6A—Cl2—O8A	113.5 (15)
C21—N1—C25	117.9 (4)	O7—Cl2—O8A	65.8 (8)
C21—N1—Cu1	120.1 (3)	O6—Cl2—O8A	143.6 (7)
C25—N1—Cu1	121.9 (3)	O7A—Cl2—O5	103.6 (14)
C26—N2—C30	118.0 (4)	O6A—Cl2—O5	121.5 (9)
C26—N2—Cu2	121.5 (3)	O7—Cl2—O5	115.3 (4)
C30—N2—Cu2	120.3 (3)	O6—Cl2—O5	107.4 (5)
C5—C1—C2	108.3 (3)	O8—Cl2—O5	108.0 (4)
C5—C1—C6	125.9 (4)	O8A—Cl2—O5	107.3 (6)

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
C6—H6B···O3	0.98	2.48	3.400 (7)	157
C21—H21···O3	0.95	2.53	3.215 (7)	130
C20—H20C···O2^i	0.98	2.58	3.523 (8)	162
C8—H8A···O6^ii	0.98	2.50	3.418 (11)	157

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