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Reaction of (Bu4N)2[Mo(mnt)3] (mnt = cis-1,2-dicyano­ethyl­ene-1,2-dithiol­ate) with [Cu2(dppa)2(MeCN)4](ClO4)2 [dppa = bis­(diphenyl­phosphino)amine] yields the polymeric heterometallic title compound, {[Cu2Mo(mnt)3(μ-dppa)2(MeCN)2]·2CH3CN}n or {[Cu2Mo(C4N2S2)3(C24H21NP2)2(C2H3N)2]·2C2H3N}. The compound exhibits a polymeric zigzag structure formed from [Mo(mnt)3]2− and [Cu2(dppa)2(MeCN)2]2+ units linked by coordination of the CN groups of the mnt ligands to the CuI centres.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536807001894/bi2137sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536807001894/bi2137Isup2.hkl
Contains datablock I

CCDC reference: 636850

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.012 Å
  • R factor = 0.062
  • wR factor = 0.131
  • Data-to-parameter ratio = 15.6

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: 0.516 0.661 Tmin(prime) and Tmax expected: 0.588 0.661 RR(prime) = 0.878 Please check that your absorption correction is appropriate. PLAT061_ALERT_3_C Tmax/Tmin Range Test RR' too Large ............. 0.86 PLAT154_ALERT_1_C The su's on the Cell Angles are Equal (x 10000) 100 Deg. PLAT180_ALERT_3_C Check Cell Rounding: # of Values Ending with 0 = 4 PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.11 Ratio PLAT220_ALERT_2_C Large Non-Solvent N Ueq(max)/Ueq(min) ... 2.60 Ratio PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.15 Ratio PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for N6 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C113 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C314 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C30 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C211 PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for C41 PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for C51 PLAT320_ALERT_2_C Check Hybridisation of C21 in Main Residue . ? PLAT320_ALERT_2_C Check Hybridisation of C31 in Main Residue . ? PLAT342_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 12 PLAT371_ALERT_2_C Long C(sp2)-C(sp1) Bond C1 - C2 ... 1.42 Ang. PLAT371_ALERT_2_C Long C(sp2)-C(sp1) Bond C3 - C4 ... 1.44 Ang. PLAT371_ALERT_2_C Long C(sp2)-C(sp1) Bond C5 - C6 ... 1.43 Ang. PLAT371_ALERT_2_C Long C(sp2)-C(sp1) Bond C9 - C10 ... 1.42 Ang. PLAT371_ALERT_2_C Long C(sp2)-C(sp1) Bond C11 - C12 ... 1.42 Ang. PLAT601_ALERT_2_C Structure Contains Solvent Accessible VOIDS of . 34.00 A   3
Alert level G 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 23 ALERT level C = Check and explain 2 ALERT level G = General alerts; check 3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 15 ALERT type 2 Indicator that the structure model may be wrong or deficient 5 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 top

Data collection: SMART (Siemens, 1996); cell refinement: SAINT (Siemens, 1996); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 1997); software used to prepare material for publication: SHELXTL.

catena-Poly[[µ-bis(diphenylphosphino)amine- κ2P:P']bis[acetonitrilecopper(I)]]-µ-(1,2-dicyanoethylene-1,2-dithiolato)- [(1,2-dicyanoethylene-1,2-dithiolato)molybdenate(IV)]-µ-1,2-dicyanoethylene- 1,2-dithiolato] acetonitrile disolvate top
Crystal data top
[Cu2Mo(C4N2S2)3(C24H21NP2)2(C2H3N)2]·2C2H3NZ = 2
Mr = 1572.44F(000) = 1592
Triclinic, P1Dx = 1.404 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 12.6197 (6) ÅCell parameters from 8192 reflections
b = 12.8711 (6) Åθ = 0.9–25.1°
c = 23.497 (1) ŵ = 1.04 mm1
α = 82.079 (1)°T = 293 K
β = 79.725 (1)°Prism, brown
γ = 88.113 (1)°0.50 × 0.45 × 0.40 mm
V = 3719.4 (3) Å3
Data collection top
Siemens SMART CCD
diffractometer
13031 independent reflections
Radiation source: fine-focus sealed tube9643 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.030
φ and ω scansθmax = 25.1°, θmin = 0.9°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
h = 1014
Tmin = 0.516, Tmax = 0.661k = 1315
19485 measured reflectionsl = 2227
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.062Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.131H-atom parameters constrained
S = 1.23 w = 1/[σ2(Fo2) + (0.01P)2 + 10.4674P]
where P = (Fo2 + 2Fc2)/3
13031 reflections(Δ/σ)max = 0.001
838 parametersΔρmax = 0.51 e Å3
0 restraintsΔρmin = 0.47 e Å3
Special details top

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

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 (Å2) top
xyzUiso*/Ueq
Mo0.89170 (4)0.51877 (4)0.22809 (2)0.04302 (14)
Cu10.54099 (5)0.10330 (6)0.45144 (3)0.04626 (19)
Cu20.55398 (6)0.93312 (6)0.05877 (3)0.04705 (19)
P10.38543 (12)0.17367 (11)0.49391 (7)0.0425 (3)
P20.70136 (12)0.04177 (12)0.47354 (7)0.0441 (4)
P30.50238 (12)0.80110 (11)0.01520 (7)0.0424 (3)
P40.46717 (11)1.06596 (11)0.10117 (6)0.0405 (3)
S10.90430 (13)0.42063 (14)0.14851 (7)0.0578 (4)
S21.08140 (12)0.48183 (12)0.21509 (7)0.0536 (4)
S30.90640 (14)0.51988 (13)0.32714 (7)0.0583 (4)
S40.75863 (14)0.39114 (13)0.26954 (7)0.0575 (4)
S50.95090 (12)0.69725 (12)0.21167 (8)0.0598 (5)
S60.73616 (12)0.60034 (12)0.19551 (7)0.0509 (4)
N11.3141 (5)0.3625 (5)0.1276 (3)0.093 (2)
N21.0692 (5)0.2615 (6)0.0493 (3)0.099 (2)
N30.7839 (7)0.4259 (6)0.4803 (3)0.105 (3)
N40.6029 (4)0.2498 (4)0.4007 (2)0.0639 (15)
N50.8959 (5)0.9697 (5)0.1500 (4)0.117 (3)
N60.6153 (5)0.8437 (4)0.1315 (2)0.0651 (15)
N100.7144 (4)0.0895 (4)0.4762 (2)0.0561 (14)
H100.77550.11480.46140.067*
N110.5197 (4)0.0200 (4)0.3869 (2)0.0572 (13)
N130.7022 (5)0.9738 (4)0.0141 (2)0.0621 (14)
N200.5435 (4)0.8199 (3)0.05807 (19)0.0447 (11)
H200.57190.76740.07440.054*
N400.0776 (8)0.2001 (9)0.5352 (8)0.238 (9)
N500.3778 (16)0.6852 (12)0.2606 (7)0.260 (9)
C11.0580 (5)0.3160 (6)0.0840 (3)0.070 (2)
C21.0370 (5)0.3822 (5)0.1287 (3)0.0560 (16)
C31.1133 (5)0.4111 (5)0.1571 (3)0.0538 (16)
C41.2247 (6)0.3836 (5)0.1401 (3)0.0668 (19)
C50.6650 (5)0.3102 (5)0.3768 (3)0.0543 (16)
C60.7447 (5)0.3821 (4)0.3441 (3)0.0519 (15)
C70.8077 (5)0.4372 (5)0.3696 (3)0.0535 (16)
C80.7959 (6)0.4305 (5)0.4306 (3)0.069 (2)
C90.6797 (5)0.7936 (5)0.1519 (3)0.0508 (15)
C100.7598 (4)0.7318 (4)0.1761 (3)0.0463 (14)
C110.8536 (5)0.7747 (5)0.1825 (3)0.0534 (16)
C120.8766 (5)0.8833 (6)0.1653 (4)0.075 (2)
C200.5108 (6)0.0267 (5)0.3502 (3)0.0628 (18)
C210.5020 (8)0.0879 (6)0.3027 (4)0.098 (3)
C300.7839 (6)0.9970 (6)0.0114 (3)0.0682 (19)
C310.8925 (7)1.0264 (8)0.0446 (5)0.112 (3)
C410.0395 (8)0.2719 (11)0.5423 (7)0.145 (5)
C420.0131 (12)0.3673 (10)0.5567 (8)0.217 (8)
H42A0.02870.40150.57890.325*
H42B0.08330.35190.57940.325*
H42C0.02010.41260.52150.325*
C510.4021 (12)0.6110 (12)0.2449 (6)0.141 (5)
C520.4366 (10)0.5150 (11)0.2266 (6)0.165 (5)
H52A0.47440.47620.25480.247*
H52B0.48390.52710.18960.247*
H52C0.37540.47580.22290.247*
C1010.3927 (5)0.2571 (5)0.5497 (3)0.0533 (16)
C1020.4727 (6)0.3309 (6)0.5395 (4)0.076 (2)
H1020.52030.33830.50410.092*
C1030.4833 (9)0.3944 (7)0.5812 (5)0.107 (3)
H1030.53760.44410.57380.128*
C1040.4138 (11)0.3837 (8)0.6330 (5)0.117 (4)
H1040.42060.42650.66100.141*
C1050.3350 (10)0.3115 (8)0.6441 (4)0.113 (4)
H1050.28860.30440.67990.136*
C1060.3223 (7)0.2474 (6)0.6027 (3)0.079 (2)
H1060.26710.19860.61050.095*
C1110.3247 (4)0.2610 (5)0.4393 (3)0.0474 (14)
C1120.2922 (6)0.3621 (5)0.4446 (3)0.072 (2)
H1120.30190.39110.47740.086*
C1130.2456 (8)0.4216 (7)0.4026 (4)0.097 (3)
H1130.22470.49040.40700.116*
C1140.2298 (7)0.3810 (7)0.3546 (4)0.089 (3)
H1140.19710.42140.32650.107*
C1150.2621 (6)0.2801 (7)0.3476 (3)0.081 (2)
H1150.25170.25200.31460.098*
C1160.3100 (5)0.2203 (6)0.3896 (3)0.0638 (18)
H1160.33260.15220.38450.077*
C2010.8113 (5)0.0880 (5)0.4140 (3)0.0513 (15)
C2020.8146 (5)0.0580 (6)0.3600 (3)0.070 (2)
H2020.76570.00860.35550.085*
C2030.8886 (6)0.0994 (8)0.3120 (3)0.088 (3)
H2030.88870.07940.27550.105*
C2040.9620 (7)0.1707 (7)0.3196 (4)0.093 (3)
H2041.01330.19810.28810.112*
C2050.9603 (7)0.2013 (7)0.3723 (5)0.097 (3)
H2051.00980.25030.37670.116*
C2060.8856 (5)0.1602 (5)0.4202 (4)0.075 (2)
H2060.88540.18140.45650.090*
C2110.7501 (5)0.0766 (5)0.5364 (3)0.0571 (16)
C2120.7058 (6)0.1650 (7)0.5596 (3)0.082 (2)
H2120.65090.20230.54400.098*
C2130.7435 (9)0.1976 (10)0.6059 (5)0.122 (4)
H2130.71540.25810.62070.146*
C2140.8222 (12)0.1409 (13)0.6298 (5)0.142 (5)
H2140.84830.16350.66060.170*
C2150.8616 (10)0.0534 (10)0.6093 (6)0.133 (5)
H2150.91240.01370.62720.159*
C2160.8282 (7)0.0209 (7)0.5618 (4)0.094 (3)
H2160.85860.03880.54700.112*
C3010.5702 (5)0.6777 (5)0.0348 (3)0.0501 (15)
C3020.5164 (6)0.5844 (5)0.0550 (3)0.0661 (19)
H3020.44220.58180.05720.079*
C3030.5733 (8)0.4945 (5)0.0719 (4)0.085 (2)
H3030.53670.43220.08630.102*
C3040.6824 (7)0.4970 (6)0.0674 (4)0.085 (3)
H3040.71990.43660.07890.102*
C3050.7369 (6)0.5884 (6)0.0459 (3)0.076 (2)
H3050.81150.58950.04230.091*
C3060.6817 (6)0.6791 (5)0.0294 (3)0.0634 (18)
H3060.71910.74090.01480.076*
C3110.3612 (5)0.7615 (4)0.0296 (3)0.0515 (15)
C3120.3040 (5)0.7466 (5)0.0132 (3)0.0661 (19)
H3120.33670.75760.05220.079*
C3130.1983 (6)0.7155 (7)0.0018 (5)0.097 (3)
H3130.15920.70770.02730.116*
C3140.1499 (8)0.6958 (8)0.0595 (6)0.119 (4)
H3140.07950.67160.06940.143*
C3150.2065 (8)0.7121 (7)0.1023 (5)0.102 (3)
H3150.17390.70030.14130.122*
C3160.3107 (6)0.7458 (6)0.0876 (3)0.076 (2)
H3160.34800.75840.11670.091*
C4010.5296 (5)1.1065 (4)0.1584 (2)0.0456 (14)
C4020.4725 (6)1.1570 (5)0.2028 (3)0.0623 (18)
H4020.39921.16960.20430.075*
C4030.5230 (7)1.1889 (6)0.2450 (3)0.076 (2)
H4030.48341.22280.27450.091*
C4040.6312 (7)1.1710 (6)0.2436 (3)0.077 (2)
H4040.66501.19170.27220.092*
C4050.6888 (6)1.1224 (6)0.1996 (3)0.075 (2)
H4050.76241.11110.19800.090*
C4060.6389 (5)1.0901 (5)0.1575 (3)0.0586 (17)
H4060.67921.05680.12810.070*
C4110.3323 (5)1.0332 (5)0.1416 (3)0.0475 (14)
C4120.3216 (6)0.9401 (5)0.1783 (3)0.0661 (18)
H4120.38150.89690.18110.079*
C4130.2230 (7)0.9098 (7)0.2112 (3)0.084 (2)
H4130.21630.84610.23550.101*
C4140.1349 (7)0.9742 (8)0.2076 (4)0.096 (3)
H4140.06830.95410.22970.116*
C4150.1446 (6)1.0670 (8)0.1721 (4)0.096 (3)
H4150.08481.11100.17080.115*
C4160.2433 (5)1.0976 (6)0.1373 (3)0.0687 (19)
H4160.24911.15990.11180.082*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Mo0.0402 (3)0.0422 (3)0.0438 (3)0.0020 (2)0.0056 (2)0.0025 (2)
Cu10.0398 (4)0.0508 (4)0.0463 (4)0.0035 (3)0.0028 (3)0.0071 (3)
Cu20.0449 (4)0.0492 (4)0.0493 (4)0.0069 (3)0.0074 (3)0.0171 (3)
P10.0386 (8)0.0396 (8)0.0462 (9)0.0007 (6)0.0007 (7)0.0036 (7)
P20.0375 (8)0.0420 (8)0.0483 (9)0.0021 (6)0.0016 (7)0.0018 (7)
P30.0435 (8)0.0410 (8)0.0439 (9)0.0069 (6)0.0084 (7)0.0105 (7)
P40.0379 (8)0.0463 (8)0.0387 (8)0.0053 (6)0.0067 (6)0.0124 (7)
S10.0429 (9)0.0757 (11)0.0578 (10)0.0063 (8)0.0118 (8)0.0169 (8)
S20.0439 (9)0.0541 (9)0.0654 (10)0.0040 (7)0.0165 (8)0.0094 (8)
S30.0659 (11)0.0599 (10)0.0485 (9)0.0154 (8)0.0110 (8)0.0000 (8)
S40.0644 (10)0.0517 (9)0.0538 (10)0.0194 (8)0.0105 (8)0.0060 (7)
S50.0392 (8)0.0486 (9)0.0871 (13)0.0060 (7)0.0124 (8)0.0098 (8)
S60.0430 (8)0.0461 (8)0.0653 (10)0.0012 (7)0.0160 (7)0.0050 (7)
N10.053 (4)0.098 (5)0.138 (6)0.015 (4)0.019 (4)0.047 (5)
N20.074 (5)0.124 (6)0.115 (6)0.024 (4)0.022 (4)0.064 (5)
N30.168 (8)0.091 (5)0.055 (4)0.015 (5)0.011 (5)0.008 (4)
N40.063 (4)0.052 (3)0.065 (4)0.001 (3)0.005 (3)0.011 (3)
N50.053 (4)0.059 (4)0.217 (9)0.004 (3)0.001 (5)0.031 (5)
N60.073 (4)0.060 (3)0.067 (4)0.013 (3)0.027 (3)0.011 (3)
N100.035 (3)0.045 (3)0.077 (4)0.002 (2)0.011 (2)0.000 (3)
N110.059 (3)0.061 (3)0.052 (3)0.001 (3)0.007 (3)0.012 (3)
N130.058 (4)0.063 (4)0.063 (4)0.001 (3)0.001 (3)0.013 (3)
N200.050 (3)0.045 (3)0.041 (3)0.014 (2)0.007 (2)0.014 (2)
N400.078 (7)0.128 (9)0.45 (2)0.044 (6)0.053 (10)0.025 (12)
N500.39 (2)0.178 (14)0.250 (17)0.104 (15)0.131 (16)0.090 (13)
C10.053 (4)0.081 (5)0.082 (5)0.016 (4)0.020 (4)0.029 (4)
C20.046 (4)0.060 (4)0.061 (4)0.010 (3)0.008 (3)0.010 (3)
C30.045 (4)0.052 (4)0.063 (4)0.005 (3)0.009 (3)0.004 (3)
C40.048 (4)0.065 (4)0.093 (6)0.014 (3)0.021 (4)0.024 (4)
C50.063 (4)0.044 (3)0.048 (4)0.004 (3)0.000 (3)0.008 (3)
C60.054 (4)0.038 (3)0.057 (4)0.001 (3)0.001 (3)0.005 (3)
C70.064 (4)0.050 (4)0.042 (4)0.002 (3)0.002 (3)0.002 (3)
C80.097 (6)0.056 (4)0.049 (4)0.009 (4)0.003 (4)0.001 (3)
C90.053 (4)0.049 (4)0.050 (4)0.000 (3)0.011 (3)0.007 (3)
C100.040 (3)0.046 (3)0.050 (4)0.002 (3)0.006 (3)0.000 (3)
C110.046 (4)0.045 (3)0.060 (4)0.001 (3)0.000 (3)0.011 (3)
C120.039 (4)0.054 (4)0.120 (7)0.001 (3)0.004 (4)0.017 (4)
C200.066 (5)0.062 (4)0.058 (4)0.004 (3)0.009 (4)0.006 (4)
C210.153 (9)0.079 (6)0.071 (5)0.009 (5)0.028 (5)0.035 (4)
C300.064 (5)0.065 (5)0.076 (5)0.002 (4)0.010 (4)0.014 (4)
C310.056 (5)0.128 (8)0.140 (9)0.017 (5)0.020 (5)0.028 (7)
C410.062 (6)0.120 (10)0.251 (16)0.011 (6)0.043 (8)0.000 (10)
C420.205 (16)0.129 (11)0.37 (2)0.034 (11)0.140 (16)0.099 (14)
C510.175 (13)0.132 (11)0.127 (10)0.003 (10)0.041 (9)0.039 (9)
C520.150 (11)0.183 (13)0.165 (12)0.054 (10)0.020 (9)0.082 (10)
C1010.060 (4)0.046 (3)0.055 (4)0.020 (3)0.012 (3)0.010 (3)
C1020.075 (5)0.066 (5)0.096 (6)0.006 (4)0.022 (4)0.030 (4)
C1030.125 (8)0.088 (7)0.129 (9)0.017 (6)0.054 (7)0.055 (6)
C1040.185 (13)0.085 (7)0.107 (9)0.067 (8)0.076 (9)0.050 (7)
C1050.174 (11)0.090 (7)0.071 (6)0.054 (7)0.010 (7)0.025 (6)
C1060.101 (6)0.076 (5)0.057 (5)0.026 (4)0.004 (4)0.016 (4)
C1110.037 (3)0.050 (4)0.051 (4)0.002 (3)0.003 (3)0.002 (3)
C1120.079 (5)0.058 (4)0.080 (5)0.018 (4)0.024 (4)0.003 (4)
C1130.123 (8)0.071 (5)0.098 (7)0.034 (5)0.042 (6)0.005 (5)
C1140.085 (6)0.095 (7)0.081 (6)0.022 (5)0.023 (5)0.020 (5)
C1150.078 (5)0.105 (7)0.064 (5)0.013 (5)0.026 (4)0.005 (4)
C1160.061 (4)0.069 (5)0.060 (4)0.008 (4)0.011 (3)0.007 (4)
C2010.038 (3)0.052 (4)0.056 (4)0.006 (3)0.001 (3)0.010 (3)
C2020.044 (4)0.095 (6)0.068 (5)0.009 (4)0.005 (3)0.000 (4)
C2030.056 (5)0.137 (8)0.057 (5)0.009 (5)0.003 (4)0.015 (5)
C2040.058 (5)0.098 (7)0.096 (7)0.006 (5)0.024 (5)0.030 (5)
C2050.070 (5)0.083 (6)0.122 (8)0.028 (4)0.030 (5)0.012 (6)
C2060.057 (4)0.062 (4)0.095 (6)0.021 (4)0.015 (4)0.010 (4)
C2110.054 (4)0.062 (4)0.050 (4)0.015 (3)0.007 (3)0.009 (3)
C2120.074 (5)0.113 (7)0.062 (5)0.003 (5)0.011 (4)0.029 (5)
C2130.120 (9)0.165 (11)0.091 (7)0.020 (8)0.017 (7)0.053 (7)
C2140.173 (13)0.187 (14)0.077 (7)0.076 (12)0.055 (8)0.001 (8)
C2150.155 (11)0.121 (9)0.139 (11)0.037 (9)0.100 (9)0.030 (8)
C2160.094 (6)0.084 (6)0.115 (7)0.010 (5)0.064 (6)0.009 (5)
C3010.058 (4)0.048 (4)0.048 (4)0.014 (3)0.015 (3)0.020 (3)
C3020.075 (5)0.047 (4)0.084 (5)0.006 (3)0.030 (4)0.017 (4)
C3030.114 (7)0.043 (4)0.109 (7)0.005 (4)0.050 (6)0.012 (4)
C3040.109 (7)0.055 (5)0.108 (7)0.036 (5)0.058 (6)0.030 (4)
C3050.072 (5)0.075 (5)0.090 (6)0.027 (4)0.035 (4)0.026 (4)
C3060.069 (5)0.056 (4)0.066 (4)0.014 (3)0.014 (4)0.010 (3)
C3110.047 (4)0.042 (3)0.065 (4)0.003 (3)0.009 (3)0.009 (3)
C3120.056 (4)0.065 (4)0.080 (5)0.004 (3)0.007 (4)0.027 (4)
C3130.057 (5)0.104 (7)0.144 (9)0.009 (5)0.018 (5)0.060 (6)
C3140.064 (6)0.109 (8)0.180 (12)0.027 (5)0.025 (7)0.058 (8)
C3150.085 (6)0.097 (7)0.109 (8)0.024 (5)0.032 (6)0.024 (6)
C3160.067 (5)0.088 (5)0.068 (5)0.009 (4)0.009 (4)0.017 (4)
C4010.048 (3)0.046 (3)0.046 (3)0.001 (3)0.010 (3)0.014 (3)
C4020.069 (4)0.069 (4)0.054 (4)0.004 (4)0.012 (3)0.023 (3)
C4030.093 (6)0.076 (5)0.065 (5)0.001 (4)0.012 (4)0.033 (4)
C4040.101 (6)0.071 (5)0.072 (5)0.017 (4)0.035 (5)0.030 (4)
C4050.062 (5)0.088 (5)0.086 (6)0.002 (4)0.031 (4)0.025 (5)
C4060.054 (4)0.067 (4)0.061 (4)0.002 (3)0.017 (3)0.022 (3)
C4110.043 (3)0.058 (4)0.045 (3)0.003 (3)0.005 (3)0.020 (3)
C4120.065 (4)0.067 (5)0.061 (4)0.004 (4)0.001 (4)0.006 (4)
C4130.084 (6)0.098 (6)0.060 (5)0.018 (5)0.012 (4)0.005 (4)
C4140.060 (5)0.134 (8)0.084 (6)0.016 (5)0.017 (4)0.011 (6)
C4150.050 (5)0.127 (8)0.103 (7)0.016 (5)0.002 (5)0.010 (6)
C4160.050 (4)0.082 (5)0.070 (5)0.011 (4)0.005 (4)0.005 (4)
Geometric parameters (Å, º) top
Mo—S12.3768 (17)C111—C1161.388 (9)
Mo—S22.3990 (16)C112—C1131.370 (10)
Mo—S32.3696 (17)C112—H1120.930
Mo—S42.3716 (16)C113—C1141.355 (11)
Mo—S52.3980 (16)C113—H1130.930
Mo—S62.3916 (16)C114—C1151.371 (11)
Cu1—P12.2590 (16)C114—H1140.930
Cu1—P22.2689 (17)C115—C1161.380 (9)
Cu1—N42.176 (5)C115—H1150.930
Cu1—N112.033 (6)C116—H1160.930
Cu2—P32.2693 (16)C201—C2021.369 (9)
Cu2—P42.2523 (15)C201—C2061.380 (9)
Cu2—N62.171 (6)C202—C2031.386 (9)
Cu2—N132.022 (6)C202—H2020.930
P1—N10i1.678 (5)C203—C2041.375 (12)
P1—C1011.821 (6)C203—H2030.930
P1—C1111.842 (6)C204—C2051.347 (12)
P2—N101.686 (5)C204—H2040.930
P2—C2111.813 (7)C205—C2061.387 (10)
P2—C2011.835 (6)C205—H2050.930
P3—N201.693 (5)C206—H2060.930
P3—C3011.821 (6)C211—C2161.373 (9)
P3—C3111.829 (6)C211—C2121.387 (10)
P4—N20ii1.681 (5)C212—C2131.382 (11)
P4—C4011.817 (6)C212—H2120.930
P4—C4111.827 (6)C213—C2141.370 (16)
S1—C21.731 (6)C213—H2130.930
S2—C31.723 (7)C214—C2151.332 (16)
S3—C71.741 (6)C214—H2140.930
S4—C61.718 (6)C215—C2161.382 (13)
S5—C111.732 (6)C215—H2150.930
S6—C101.712 (6)C216—H2160.930
N1—C41.147 (8)C301—C3021.382 (9)
N2—C11.135 (9)C301—C3061.391 (9)
N3—C81.143 (8)C302—C3031.390 (9)
N4—C51.138 (7)C302—H3020.930
N5—C121.140 (8)C303—C3041.363 (11)
N6—C91.151 (7)C303—H3030.930
N10—P1i1.678 (5)C304—C3051.371 (11)
N10—H100.860C304—H3040.930
N11—C201.140 (8)C305—C3061.384 (9)
N13—C301.123 (8)C305—H3050.930
N20—P4ii1.681 (5)C306—H3060.930
N20—H200.860C311—C3121.375 (9)
N40—C411.047 (14)C311—C3161.387 (9)
N50—C511.086 (15)C312—C3131.376 (10)
C1—C21.426 (9)C312—H3120.930
C2—C31.353 (8)C313—C3141.377 (13)
C3—C41.438 (9)C313—H3130.930
C5—C61.430 (8)C314—C3151.375 (13)
C6—C71.348 (9)C314—H3140.930
C7—C81.407 (9)C315—C3161.368 (11)
C9—C101.417 (8)C315—H3150.930
C10—C111.363 (8)C316—H3160.930
C11—C121.426 (9)C401—C4021.385 (8)
C20—C211.474 (10)C401—C4061.385 (8)
C30—C311.483 (11)C402—C4031.384 (9)
C41—C421.430 (16)C402—H4020.930
C42—H42A0.960C403—C4041.372 (10)
C42—H42B0.960C403—H4030.930
C42—H42C0.960C404—C4051.368 (10)
C51—C521.395 (16)C404—H4040.930
C52—H52A0.960C405—C4061.377 (9)
C52—H52B0.960C405—H4050.930
C52—H52C0.960C406—H4060.930
C101—C1021.376 (9)C411—C4121.372 (9)
C101—C1061.387 (9)C411—C4161.383 (8)
C102—C1031.386 (11)C412—C4131.379 (9)
C102—H1020.930C412—H4120.930
C103—C1041.360 (14)C413—C4141.373 (11)
C103—H1030.930C413—H4130.930
C104—C1051.350 (14)C414—C4151.356 (12)
C104—H1040.930C414—H4140.930
C105—C1061.393 (12)C415—C4161.399 (10)
C105—H1050.930C415—H4150.930
C106—H1060.930C416—H4160.930
C111—C1121.367 (8)
S1—Mo—S281.74 (6)C112—C111—P1124.7 (5)
S1—Mo—S3147.56 (6)C116—C111—P1117.3 (5)
S1—Mo—S480.92 (6)C111—C112—C113121.3 (8)
S1—Mo—S5120.19 (7)C111—C112—H112119.3
S1—Mo—S686.21 (6)C113—C112—H112119.3
S2—Mo—S384.39 (6)C114—C113—C112120.5 (8)
S2—Mo—S4123.34 (6)C114—C113—H113119.7
S2—Mo—S582.94 (6)C112—C113—H113119.7
S2—Mo—S6151.98 (6)C113—C114—C115119.8 (7)
S3—Mo—S482.52 (6)C113—C114—H114120.1
S3—Mo—S586.76 (6)C115—C114—H114120.1
S3—Mo—S6117.66 (6)C114—C115—C116119.8 (8)
S4—Mo—S5150.11 (6)C114—C115—H115120.1
S4—Mo—S679.06 (6)C116—C115—H115120.1
S5—Mo—S681.45 (5)C115—C116—C111120.6 (7)
P1—Cu1—P2140.00 (7)C115—C116—H116119.7
P1—Cu1—N495.21 (15)C111—C116—H116119.7
P1—Cu1—N11112.36 (16)C202—C201—C206118.3 (6)
P2—Cu1—N496.02 (15)C202—C201—P2119.3 (5)
P2—Cu1—N11102.91 (16)C206—C201—P2122.1 (5)
N4—Cu1—N11101.0 (2)C201—C202—C203121.8 (7)
P3—Cu2—P4134.42 (6)C201—C202—H202119.1
P3—Cu2—N6100.43 (15)C203—C202—H202119.1
P3—Cu2—N13105.12 (16)C204—C203—C202118.5 (8)
P4—Cu2—N6101.58 (15)C204—C203—H203120.7
P4—Cu2—N13112.63 (16)C202—C203—H203120.7
N6—Cu2—N1393.8 (2)C205—C204—C203120.7 (8)
N10i—P1—C101104.8 (3)C205—C204—H204119.7
N10i—P1—C111102.7 (3)C203—C204—H204119.7
C101—P1—C111103.0 (3)C204—C205—C206120.6 (8)
N10i—P1—Cu1116.54 (18)C204—C205—H205119.7
C101—P1—Cu1117.5 (2)C206—C205—H205119.7
C111—P1—Cu1110.47 (19)C201—C206—C205120.1 (8)
N10—P2—C211106.9 (3)C201—C206—H206119.9
N10—P2—C201101.8 (3)C205—C206—H206119.9
C211—P2—C201101.5 (3)C216—C211—C212118.8 (7)
N10—P2—Cu1113.03 (19)C216—C211—P2123.7 (6)
C211—P2—Cu1121.2 (2)C212—C211—P2117.5 (5)
C201—P2—Cu1110.15 (19)C213—C212—C211119.8 (9)
N20—P3—C301100.9 (2)C213—C212—H212120.1
N20—P3—C311107.8 (3)C211—C212—H212120.1
C301—P3—C311101.8 (3)C214—C213—C212119.9 (11)
N20—P3—Cu2112.21 (17)C214—C213—H213120.0
C301—P3—Cu2112.2 (2)C212—C213—H213120.0
C311—P3—Cu2119.9 (2)C215—C214—C213120.3 (11)
N20ii—P4—C401102.1 (2)C215—C214—H214119.8
N20ii—P4—C411107.0 (3)C213—C214—H214119.8
C401—P4—C411100.5 (3)C214—C215—C216121.0 (11)
N20ii—P4—Cu2117.12 (16)C214—C215—H215119.5
C401—P4—Cu2113.94 (19)C216—C215—H215119.5
C411—P4—Cu2114.2 (2)C211—C216—C215120.0 (10)
C2—S1—Mo108.8 (2)C211—C216—H216120.0
C3—S2—Mo107.7 (2)C215—C216—H216120.0
C7—S3—Mo107.6 (2)C302—C301—C306119.2 (6)
C6—S4—Mo107.8 (2)C302—C301—P3123.3 (5)
C11—S5—Mo108.1 (2)C306—C301—P3117.5 (5)
C10—S6—Mo108.7 (2)C301—C302—C303119.9 (7)
C5—N4—Cu1158.1 (5)C301—C302—H302120.0
C9—N6—Cu2153.1 (5)C303—C302—H302120.0
P1i—N10—P2123.6 (3)C304—C303—C302120.5 (8)
P1i—N10—H10118.2C304—C303—H303119.8
P2—N10—H10118.2C302—C303—H303119.8
C20—N11—Cu1178.0 (6)C303—C304—C305120.1 (7)
C30—N13—Cu2179.0 (7)C303—C304—H304120.0
P4ii—N20—P3124.7 (3)C305—C304—H304120.0
P4ii—N20—H20117.7C304—C305—C306120.4 (7)
P3—N20—H20117.7C304—C305—H305119.8
N2—C1—C2176.3 (8)C306—C305—H305119.8
C3—C2—C1123.6 (6)C305—C306—C301119.9 (7)
C3—C2—S1120.1 (5)C305—C306—H306120.0
C1—C2—S1116.3 (5)C301—C306—H306120.0
C2—C3—C4121.2 (6)C312—C311—C316119.2 (6)
C2—C3—S2121.6 (5)C312—C311—P3123.9 (5)
C4—C3—S2117.2 (5)C316—C311—P3116.9 (5)
N1—C4—C3178.4 (8)C311—C312—C313119.9 (8)
N4—C5—C6176.7 (7)C311—C312—H312120.0
C7—C6—C5122.8 (6)C313—C312—H312120.0
C7—C6—S4121.5 (5)C312—C313—C314120.6 (9)
C5—C6—S4115.7 (5)C312—C313—H313119.7
C6—C7—C8121.6 (6)C314—C313—H313119.7
C6—C7—S3120.4 (5)C315—C314—C313119.5 (8)
C8—C7—S3118.0 (5)C315—C314—H314120.3
N3—C8—C7178.4 (9)C313—C314—H314120.3
N6—C9—C10179.1 (7)C316—C315—C314120.1 (9)
C11—C10—C9121.4 (5)C316—C315—H315120.0
C11—C10—S6121.0 (4)C314—C315—H315120.0
C9—C10—S6117.6 (4)C315—C316—C311120.6 (8)
C10—C11—C12122.1 (6)C315—C316—H316119.7
C10—C11—S5120.5 (5)C311—C316—H316119.7
C12—C11—S5117.3 (5)C402—C401—C406117.6 (6)
N5—C12—C11178.2 (10)C402—C401—P4122.4 (5)
N11—C20—C21178.7 (8)C406—C401—P4119.9 (4)
N13—C30—C31179.2 (10)C403—C402—C401121.0 (7)
N40—C41—C42176 (2)C403—C402—H402119.5
C41—C42—H42A109.5C401—C402—H402119.5
C41—C42—H42B109.5C404—C403—C402120.3 (7)
H42A—C42—H42B109.5C404—C403—H403119.8
C41—C42—H42C109.4C402—C403—H403119.8
H42A—C42—H42C109.5C405—C404—C403119.3 (7)
H42B—C42—H42C109.5C405—C404—H404120.3
N50—C51—C52177.3 (19)C403—C404—H404120.3
C51—C52—H52A109.5C404—C405—C406120.6 (7)
C51—C52—H52B109.5C404—C405—H405119.7
H52A—C52—H52B109.5C406—C405—H405119.7
C51—C52—H52C109.5C405—C406—C401121.2 (6)
H52A—C52—H52C109.5C405—C406—H406119.4
H52B—C52—H52C109.5C401—C406—H406119.4
C102—C101—C106118.7 (7)C412—C411—C416119.8 (6)
C102—C101—P1118.7 (5)C412—C411—P4116.9 (5)
C106—C101—P1122.5 (6)C416—C411—P4123.3 (5)
C101—C102—C103120.9 (9)C411—C412—C413120.8 (7)
C101—C102—H102119.5C411—C412—H412119.6
C103—C102—H102119.5C413—C412—H412119.6
C104—C103—C102119.7 (10)C414—C413—C412119.6 (8)
C104—C103—H103120.2C414—C413—H413120.2
C102—C103—H103120.2C412—C413—H413120.2
C105—C104—C103120.5 (10)C415—C414—C413120.3 (8)
C105—C104—H104119.8C415—C414—H414119.9
C103—C104—H104119.8C413—C414—H414119.9
C104—C105—C106120.9 (10)C414—C415—C416120.8 (8)
C104—C105—H105119.6C414—C415—H415119.6
C106—C105—H105119.6C416—C415—H415119.6
C101—C106—C105119.4 (9)C411—C416—C415118.7 (7)
C101—C106—H106120.3C411—C416—H416120.7
C105—C106—H106120.3C415—C416—H416120.7
C112—C111—C116118.0 (6)
Symmetry codes: (i) x+1, y, z+1; (ii) x+1, y+2, z.
 

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