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The title compound, (NEt4)3[(MoOS3)(CuBr)2(CuBr2)]·(CH3)2CO, contains a central pseudo-tetrahedral MoOS32− unit with Cu atoms bridging all three S...S edges while the Mo=O bond remains terminal. The Mo, 3 Cu and three triply bridging S atoms occupy seven of the vertices of a distorted cube, the vertex opposite Mo being vacant. Two of the Cu atoms carry one terminal halogen atom each and have distorted trigonal planar coordination, while the third carries two and has distorted tetrahedral coordination. One of these two halogen atoms on the third Cu atom has a secondary interaction with one of the other Cu atoms, so it may be considered as semi-bridging. Three of the four halogen sites show disorder as a result of minor substitution of Cl for Br, the semi-bridging halogen atom being purely or essentially Br. This semi-bridging type of halogen is unprecedented in MOS3Cu3Xn cluster anions.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804001722/bt6401sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536804001722/bt6401Isup2.hkl
Contains datablock I

CCDC reference: 234827

Key indicators

  • Single-crystal X-ray study
  • T = 150 K
  • Mean [sigma](C-C) = 0.020 Å
  • R factor = 0.053
  • wR factor = 0.128
  • Data-to-parameter ratio = 13.5

checkCIF/PLATON results

No syntax errors found



Alert level A PLAT027_ALERT_3_A _diffrn_reflns_theta_full (too) Low ............ 23.39 Deg.
Author Response: Data beyond 0.9 Angstroms resolution were discarded as a result of careful analysis of the measured data. Because of the extensive disorder and twinning, and despite low-temperature data collection, the higher-angle data are weak (rapidly rising SHELXL Rsigma values beyond this angle) and give a poor internal consistency (Rint values rise in parallel with Rsigma). Inclusion of the higher-angle data avoids this alert at the expense of reducing the overall quality of the structure determination, and so has been rejected. The data/parameter ratio is still very high.

Alert level B THETM01_ALERT_3_B The value of sine(theta_max)/wavelength is less than 0.575 Calculated sin(theta_max)/wavelength = 0.5586 PLAT023_ALERT_3_B Resolution (too) Low [sin(th)/Lambda < 0.6]..... 23.39 Deg. PLAT213_ALERT_2_B Atom C4 has ADP max/min Ratio ............. 4.70 prolat PLAT242_ALERT_2_B Check Low U(eq) as Compared to Neighbors .... C2S PLAT301_ALERT_3_B Main Residue Disorder ......................... 33.00 Perc.
Alert level C PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.97 PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ? PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)... ? PLAT077_ALERT_4_C Unitcell contains non-integer number of atoms .. ? PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given ....... ? PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 2.56 Ratio PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 2.87 Ratio PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 2.78 Ratio PLAT242_ALERT_2_C Check Low U(eq) as Compared to Neighbors .... N1 PLAT242_ALERT_2_C Check Low U(eq) as Compared to Neighbors .... N1' PLAT242_ALERT_2_C Check Low U(eq) as Compared to Neighbors .... C25 PLAT242_ALERT_2_C Check Low U(eq) as Compared to Neighbors .... C27 PLAT250_ALERT_2_C Large U3/U1 ratio for average U(i,j) tensor .... 2.36 PLAT342_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 20 PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 26
1 ALERT level A = In general: serious problem 5 ALERT level B = Potentially serious problem 16 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 10 ALERT type 2 Indicator that the structure model may be wrong or deficient 6 ALERT type 3 Indicator that the structure quality may be low 3 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: COLLECT (Nonius, 1998); cell refinement: EVALCCD (Duisenberg et al., 2003); data reduction: EVALCCD and ROTWIN (Pink & Young, 2000); program(s) used to solve structure: SHELXTL (Sheldrick, 2001); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL and local programs.

(I) top
Crystal data top
3C8H20N+·Br3.42Cl0.58Cu3MoOS33·C3H6OF(000) = 2286
Mr = 1141.42Dx = 1.729 Mg m3
Monoclinic, P21/nMo Kα radiation, λ = 0.71073 Å
a = 14.2654 (10) ÅCell parameters from 6309 reflections
b = 17.8039 (18) Åθ = 2.5–23.4°
c = 17.288 (2) ŵ = 5.04 mm1
β = 93.224 (9)°T = 150 K
V = 4383.9 (7) Å3Block, red
Z = 40.30 × 0.16 × 0.10 mm
Data collection top
Nonius KappaCCD
diffractometer
6309 independent reflections
Radiation source: sealed tube5046 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.000
φ and ω scansθmax = 23.4°, θmin = 3.9°
Absorption correction: multi-scan
(SADABS; Sheldrick, 2002)
h = 1515
Tmin = 0.297, Tmax = 0.601k = 1919
6309 measured reflectionsl = 1919
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)] = 0.053Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.128H-atom parameters constrained
S = 1.08 w = 1/[σ2(Fo2) + (0.0173P)2 + 4P]
where P = (Fo2 + 2Fc2)/3
6309 reflections(Δ/σ)max = 0.001
468 parametersΔρmax = 1.06 e Å3
752 restraintsΔρmin = 0.97 e Å3
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Mo0.21886 (6)0.68499 (5)0.78758 (5)0.0277 (2)
O0.2100 (6)0.6652 (5)0.6908 (4)0.052 (2)
Cu10.34189 (8)0.76408 (7)0.87693 (7)0.0318 (3)
Cu20.23616 (9)0.59077 (7)0.90590 (8)0.0375 (3)
Cu30.11067 (8)0.75726 (6)0.88586 (7)0.0274 (3)
Cl10.47583 (8)0.82906 (7)0.91841 (6)0.0345 (5)0.151 (9)
Cl20.26627 (10)0.49263 (7)0.98852 (9)0.0481 (6)0.304 (9)
Cl30.02376 (8)0.82744 (7)0.90931 (6)0.0364 (5)0.130 (9)
Br10.47583 (8)0.82906 (7)0.91841 (6)0.0345 (5)0.849 (9)
Br20.26627 (10)0.49263 (7)0.98852 (9)0.0481 (6)0.696 (9)
Br30.02376 (8)0.82744 (7)0.90931 (6)0.0364 (5)0.870 (9)
Br40.21957 (7)0.75352 (6)1.01180 (6)0.0405 (3)
S10.35521 (18)0.64151 (14)0.84447 (17)0.0369 (6)
S20.09934 (17)0.63274 (14)0.85108 (16)0.0324 (6)
S30.21623 (17)0.81092 (13)0.80573 (13)0.0270 (5)
N10.0519 (8)0.3405 (6)0.8692 (7)0.030 (2)0.635 (11)
C10.1168 (10)0.3990 (8)0.8378 (9)0.041 (4)0.635 (11)
H1A0.13180.43610.87850.062*0.635 (11)
H1B0.17570.37450.82550.062*0.635 (11)
C20.078 (3)0.4395 (17)0.7669 (16)0.066 (10)0.635 (11)
H2A0.12440.47570.75010.099*0.635 (11)
H2B0.02040.46600.77900.099*0.635 (11)
H2C0.06380.40310.72530.099*0.635 (11)
C30.0444 (9)0.3735 (9)0.8783 (12)0.063 (6)0.635 (11)
H3A0.07200.38710.82710.095*0.635 (11)
H3B0.08450.33500.89990.095*0.635 (11)
C40.0440 (19)0.4420 (13)0.9300 (17)0.104 (10)0.635 (11)
H4A0.10850.45950.93470.156*0.635 (11)
H4B0.00680.48190.90750.156*0.635 (11)
H4C0.01630.42900.98150.156*0.635 (11)
C50.0452 (12)0.2746 (7)0.8142 (8)0.041 (4)0.635 (11)
H5A0.01260.29140.76580.061*0.635 (11)
H5B0.10900.26030.80190.061*0.635 (11)
C60.0040 (19)0.2055 (10)0.8414 (14)0.059 (7)0.635 (11)
H6A0.00440.16700.80090.089*0.635 (11)
H6B0.06870.21820.85250.089*0.635 (11)
H6C0.02920.18630.88850.089*0.635 (11)
C70.0926 (12)0.3160 (9)0.9482 (7)0.047 (4)0.635 (11)
H7A0.10360.36100.98010.070*0.635 (11)
H7B0.04550.28550.97290.070*0.635 (11)
C80.183 (2)0.272 (3)0.9485 (19)0.082 (10)0.635 (11)
H8A0.20310.25881.00190.122*0.635 (11)
H8B0.23140.30200.92550.122*0.635 (11)
H8C0.17250.22560.91830.122*0.635 (11)
N1'0.0535 (13)0.3249 (10)0.8750 (11)0.030 (2)0.365 (11)
C1'0.0368 (19)0.3574 (14)0.7945 (12)0.046 (7)*0.365 (11)
H1'10.05610.31990.75700.069*0.365 (11)
H1'20.03090.36540.78500.069*0.365 (11)
C2'0.086 (4)0.430 (3)0.779 (3)0.048 (13)*0.365 (11)
H2'10.07120.44530.72490.072*0.365 (11)
H2'20.15410.42280.78680.072*0.365 (11)
H2'30.06540.46890.81390.072*0.365 (11)
C3'0.0246 (17)0.3805 (14)0.9358 (14)0.047 (7)*0.365 (11)
H3'10.02920.35580.98650.070*0.365 (11)
H3'20.06920.42250.93760.070*0.365 (11)
C4'0.073 (2)0.411 (2)0.922 (3)0.072 (13)*0.365 (11)
H4'10.08750.44450.96530.108*0.365 (11)
H4'20.11820.37000.91860.108*0.365 (11)
H4'30.07700.44020.87370.108*0.365 (11)
C5'0.0039 (16)0.2541 (12)0.8841 (16)0.045 (7)*0.365 (11)
H5'10.00390.24230.93940.067*0.365 (11)
H5'20.06890.26510.86630.067*0.365 (11)
C6'0.027 (3)0.1853 (16)0.842 (3)0.057 (14)*0.365 (11)
H6'10.01510.14340.85290.086*0.365 (11)
H6'20.09120.17240.86050.086*0.365 (11)
H6'30.02470.19510.78650.086*0.365 (11)
C7'0.1567 (13)0.3065 (15)0.8872 (15)0.045 (8)*0.365 (11)
H7'10.17280.27140.84630.067*0.365 (11)
H7'20.19210.35280.87930.067*0.365 (11)
C8'0.191 (4)0.274 (5)0.963 (2)0.072 (16)*0.365 (11)
H8'10.25890.26440.96280.107*0.365 (11)
H8'20.15860.22610.97180.107*0.365 (11)
H8'30.17870.30871.00510.107*0.365 (11)
N110.2396 (6)0.5048 (5)0.5001 (5)0.0208 (19)0.758 (10)
C110.1787 (8)0.4538 (6)0.4476 (6)0.026 (3)0.758 (10)
H11A0.21540.40950.43480.039*0.758 (10)
H11B0.12520.43670.47610.039*0.758 (10)
C120.1421 (10)0.4907 (9)0.3733 (7)0.038 (4)0.758 (10)
H12A0.10390.45460.34250.057*0.758 (10)
H12B0.19500.50710.34370.057*0.758 (10)
H12C0.10350.53420.38530.057*0.758 (10)
C130.1839 (7)0.5723 (5)0.5256 (7)0.024 (3)0.758 (10)
H13A0.22660.60550.55600.036*0.758 (10)
H13B0.16150.60010.47930.036*0.758 (10)
C140.1020 (9)0.5555 (9)0.5722 (8)0.029 (4)0.758 (10)
H14A0.07090.60250.58530.044*0.758 (10)
H14B0.12340.52940.61990.044*0.758 (10)
H14C0.05760.52350.54200.044*0.758 (10)
C150.3227 (7)0.5349 (6)0.4586 (7)0.030 (3)0.758 (10)
H15A0.29900.56790.41650.046*0.758 (10)
H15B0.36130.56550.49500.046*0.758 (10)
C160.3848 (14)0.4755 (12)0.4248 (16)0.043 (6)0.758 (10)
H16A0.43630.49990.39920.065*0.758 (10)
H16B0.34750.44530.38690.065*0.758 (10)
H16C0.41060.44290.46650.065*0.758 (10)
C170.2726 (8)0.4574 (6)0.5698 (6)0.031 (3)0.758 (10)
H17A0.21730.43630.59310.046*0.758 (10)
H17B0.30970.41530.55150.046*0.758 (10)
C180.3308 (11)0.4987 (10)0.6321 (8)0.040 (5)0.758 (10)
H18A0.34880.46400.67430.060*0.758 (10)
H18B0.29390.54010.65210.060*0.758 (10)
H18C0.38750.51890.61010.060*0.758 (10)
N11'0.2544 (15)0.5085 (13)0.5030 (12)0.0208 (19)0.242 (10)
C11'0.221 (2)0.5609 (14)0.4379 (14)0.027 (8)*0.242 (10)
H11C0.18380.60100.45980.041*0.242 (10)
H11D0.27640.58440.41690.041*0.242 (10)
C12'0.164 (3)0.526 (2)0.3722 (19)0.035 (13)*0.242 (10)
H12D0.14710.56390.33310.053*0.242 (10)
H12E0.10670.50400.39170.053*0.242 (10)
H12F0.20060.48600.34880.053*0.242 (10)
C13'0.1709 (17)0.4741 (14)0.5407 (17)0.020 (8)*0.242 (10)
H13C0.13640.44310.50180.031*0.242 (10)
H13D0.19500.44040.58200.031*0.242 (10)
C14'0.103 (3)0.527 (2)0.574 (3)0.015 (12)*0.242 (10)
H14D0.05280.49820.59740.023*0.242 (10)
H14E0.07540.55960.53340.023*0.242 (10)
H14F0.13540.55770.61440.023*0.242 (10)
C15'0.311 (2)0.4438 (14)0.4728 (18)0.029 (9)*0.242 (10)
H15C0.32850.41080.51660.043*0.242 (10)
H15D0.26970.41490.43670.043*0.242 (10)
C16'0.398 (4)0.463 (3)0.433 (4)0.020 (14)*0.242 (10)
H16D0.42900.41630.41710.030*0.242 (10)
H16E0.44130.49100.46810.030*0.242 (10)
H16F0.38210.49320.38670.030*0.242 (10)
C17'0.314 (2)0.5545 (15)0.5611 (15)0.028 (9)*0.242 (10)
H17C0.36430.57800.53370.042*0.242 (10)
H17D0.27440.59500.57990.042*0.242 (10)
C18'0.357 (3)0.514 (3)0.630 (2)0.021 (13)*0.242 (10)
H18D0.39250.54960.66350.031*0.242 (10)
H18E0.39920.47480.61290.031*0.242 (10)
H18F0.30740.49090.65920.031*0.242 (10)
N210.4410 (6)0.6453 (5)0.1485 (5)0.039 (2)
C210.4977 (9)0.5827 (8)0.1876 (9)0.072 (4)
H21A0.48800.58370.24320.108*
H21B0.56450.59180.18090.108*
C220.4719 (14)0.5051 (9)0.1558 (12)0.114 (7)
H22A0.51090.46710.18320.171*
H22B0.48270.50330.10040.171*
H22C0.40560.49500.16360.171*
C230.4761 (8)0.7173 (7)0.1880 (7)0.052 (3)
H23A0.46440.71380.24320.078*
H23B0.54420.72020.18380.078*
C240.4340 (10)0.7884 (6)0.1576 (7)0.056 (3)
H24A0.46170.83090.18670.084*
H24B0.36610.78750.16320.084*
H24C0.44650.79370.10270.084*
C250.4532 (8)0.6490 (7)0.0606 (6)0.042 (3)
H25A0.43030.60200.03700.063*
H25B0.41390.68980.03870.063*
C260.5532 (9)0.6617 (10)0.0384 (8)0.077 (5)
H26A0.55490.66330.01810.115*
H26B0.59300.62060.05880.115*
H26C0.57640.70940.06030.115*
C270.3358 (7)0.6334 (6)0.1572 (6)0.041 (3)
H27A0.30200.67730.13570.062*
H27B0.31550.58970.12600.062*
C280.3073 (9)0.6213 (10)0.2387 (8)0.081 (5)
H28A0.23930.61380.23840.122*
H28B0.32480.66550.27020.122*
H28C0.33940.57690.26070.122*
O1S0.2866 (8)0.3893 (10)0.2596 (7)0.142 (6)
C1S0.3187 (14)0.3101 (13)0.1578 (11)0.131 (8)
H1S10.37870.30320.18750.197*
H1S20.33030.33160.10700.197*
H1S30.28740.26140.15080.197*
C2S0.2586 (10)0.3612 (10)0.1999 (8)0.072 (4)
C3S0.1656 (9)0.3782 (9)0.1632 (8)0.076 (4)
H3S10.13200.41230.19640.114*
H3S20.12970.33160.15570.114*
H3S30.17300.40210.11280.114*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Mo0.0274 (5)0.0317 (5)0.0244 (5)0.0035 (4)0.0043 (4)0.0117 (4)
O0.066 (5)0.065 (5)0.024 (4)0.009 (4)0.002 (4)0.023 (4)
Cu10.0287 (7)0.0283 (7)0.0375 (7)0.0027 (5)0.0073 (5)0.0050 (6)
Cu20.0329 (7)0.0294 (7)0.0502 (8)0.0013 (6)0.0020 (6)0.0017 (6)
Cu30.0256 (6)0.0246 (6)0.0328 (7)0.0023 (5)0.0078 (5)0.0008 (5)
Cl10.0328 (7)0.0376 (8)0.0324 (7)0.0103 (5)0.0026 (5)0.0030 (5)
Cl20.0457 (10)0.0283 (8)0.0702 (12)0.0044 (6)0.0011 (7)0.0082 (7)
Cl30.0352 (7)0.0435 (8)0.0308 (7)0.0125 (5)0.0052 (5)0.0025 (5)
Br10.0328 (7)0.0376 (8)0.0324 (7)0.0103 (5)0.0026 (5)0.0030 (5)
Br20.0457 (10)0.0283 (8)0.0702 (12)0.0044 (6)0.0011 (7)0.0082 (7)
Br30.0352 (7)0.0435 (8)0.0308 (7)0.0125 (5)0.0052 (5)0.0025 (5)
Br40.0409 (6)0.0462 (6)0.0331 (6)0.0051 (5)0.0097 (5)0.0016 (5)
S10.0266 (13)0.0301 (14)0.0547 (18)0.0034 (11)0.0091 (12)0.0100 (13)
S20.0261 (13)0.0259 (13)0.0454 (16)0.0042 (11)0.0031 (11)0.0037 (12)
S30.0271 (12)0.0291 (13)0.0250 (13)0.0022 (11)0.0037 (10)0.0012 (10)
N10.031 (5)0.033 (7)0.027 (5)0.005 (5)0.012 (4)0.001 (5)
C10.043 (10)0.043 (10)0.039 (9)0.012 (8)0.010 (8)0.003 (8)
C20.13 (2)0.032 (13)0.039 (14)0.007 (13)0.012 (12)0.015 (9)
C30.031 (10)0.056 (12)0.105 (16)0.003 (9)0.026 (10)0.006 (11)
C40.11 (2)0.065 (16)0.15 (2)0.030 (15)0.102 (18)0.011 (14)
C50.060 (11)0.036 (9)0.027 (9)0.009 (8)0.009 (8)0.009 (7)
C60.070 (17)0.034 (11)0.071 (15)0.018 (11)0.016 (13)0.013 (11)
C70.081 (11)0.032 (9)0.026 (9)0.004 (8)0.012 (8)0.009 (7)
C80.049 (13)0.11 (2)0.085 (19)0.008 (12)0.031 (13)0.018 (17)
N1'0.031 (5)0.033 (7)0.027 (5)0.005 (5)0.012 (4)0.001 (5)
N110.026 (5)0.016 (4)0.020 (4)0.002 (4)0.001 (4)0.002 (3)
C110.020 (6)0.029 (7)0.029 (7)0.013 (5)0.006 (5)0.003 (5)
C120.033 (8)0.036 (9)0.045 (8)0.001 (7)0.001 (7)0.004 (7)
C130.023 (6)0.016 (6)0.033 (7)0.003 (5)0.004 (5)0.003 (5)
C140.026 (7)0.028 (10)0.034 (8)0.001 (7)0.001 (5)0.005 (8)
C150.024 (7)0.031 (7)0.036 (7)0.002 (5)0.007 (6)0.007 (6)
C160.024 (9)0.047 (11)0.060 (13)0.006 (8)0.011 (9)0.002 (10)
C170.032 (7)0.033 (7)0.027 (7)0.001 (6)0.004 (6)0.009 (5)
C180.020 (9)0.042 (10)0.057 (10)0.009 (8)0.008 (7)0.007 (7)
N11'0.026 (5)0.016 (4)0.020 (4)0.002 (4)0.001 (4)0.002 (3)
N210.027 (5)0.049 (6)0.039 (5)0.005 (4)0.008 (4)0.015 (4)
C210.041 (7)0.075 (10)0.098 (12)0.024 (7)0.010 (7)0.040 (9)
C220.119 (16)0.067 (12)0.153 (19)0.045 (11)0.025 (13)0.040 (12)
C230.040 (7)0.085 (10)0.028 (6)0.018 (7)0.010 (5)0.006 (6)
C240.075 (9)0.040 (7)0.051 (8)0.017 (7)0.011 (7)0.002 (6)
C250.045 (7)0.055 (7)0.026 (6)0.016 (6)0.005 (5)0.001 (5)
C260.047 (8)0.117 (13)0.067 (10)0.032 (9)0.016 (7)0.017 (9)
C270.029 (6)0.050 (7)0.044 (7)0.002 (5)0.005 (5)0.021 (5)
C280.037 (7)0.143 (15)0.064 (9)0.013 (8)0.005 (6)0.051 (9)
O1S0.081 (8)0.261 (18)0.081 (8)0.028 (10)0.023 (7)0.086 (10)
C1S0.102 (15)0.19 (2)0.097 (14)0.057 (16)0.004 (12)0.033 (15)
C2S0.051 (8)0.120 (13)0.044 (8)0.003 (9)0.000 (7)0.009 (8)
C3S0.054 (9)0.112 (13)0.062 (9)0.004 (9)0.012 (7)0.002 (9)
Geometric parameters (Å, º) top
Mo—O1.708 (6)C13—H13A0.980
Mo—Cu12.6728 (14)C13—H13B0.980
Mo—Cu22.6461 (16)C13—C141.486 (12)
Mo—Cu32.6869 (14)C14—H14A0.980
Mo—S12.266 (3)C14—H14B0.980
Mo—S22.278 (3)C14—H14C0.980
Mo—S32.265 (3)C15—H15A0.980
Cu1—Br12.3130 (16)C15—H15B0.980
Cu1—S12.264 (3)C15—C161.517 (14)
Cu1—S32.275 (3)C16—H16A0.980
Cu2—Br22.2822 (19)C16—H16B0.980
Cu2—S12.243 (3)C16—H16C0.980
Cu2—S22.249 (3)C17—H17A0.980
Cu3—Br32.3432 (16)C17—H17B0.980
Cu3—Br42.6035 (15)C17—C181.513 (13)
Cu3—S22.300 (3)C18—H18A0.980
Cu3—S32.309 (3)C18—H18B0.980
N1—C11.514 (12)C18—H18C0.980
N1—C31.511 (12)N11'—C11'1.517 (13)
N1—C51.509 (12)N11'—C13'1.518 (13)
N1—C71.517 (12)N11'—C15'1.515 (13)
C1—H1A0.980N11'—C17'1.516 (13)
C1—H1B0.980C11'—H11C0.980
C1—C21.500 (15)C11'—H11D0.980
C2—H2A0.980C11'—C12'1.498 (15)
C2—H2B0.980C12'—H12D0.980
C2—H2C0.980C12'—H12E0.980
C3—H3A0.980C12'—H12F0.980
C3—H3B0.980C13'—H13C0.980
C3—C41.512 (15)C13'—H13D0.980
C4—H4A0.980C13'—C14'1.496 (15)
C4—H4B0.980C14'—H14D0.980
C4—H4C0.980C14'—H14E0.980
C5—H5A0.980C14'—H14F0.980
C5—H5B0.980C15'—H15C0.980
C5—C61.505 (14)C15'—H15D0.980
C6—H6A0.980C15'—C16'1.500 (16)
C6—H6B0.980C16'—H16D0.980
C6—H6C0.980C16'—H16E0.980
C7—H7A0.980C16'—H16F0.980
C7—H7B0.980C17'—H17C0.980
C7—C81.509 (15)C17'—H17D0.980
C8—H8A0.980C17'—C18'1.498 (16)
C8—H8B0.980C18'—H18D0.980
C8—H8C0.980C18'—H18E0.980
N1'—C1'1.514 (13)C18'—H18F0.980
N1'—C3'1.517 (13)N21—C211.513 (14)
N1'—C5'1.516 (13)N21—C231.524 (15)
N1'—C7'1.511 (13)N21—C251.540 (13)
C1'—H1'10.980N21—C271.532 (13)
C1'—H1'20.980C21—H21A0.980
C1'—C2'1.503 (16)C21—H21B0.980
C2'—H2'10.980C21—C221.52 (2)
C2'—H2'20.980C22—H22A0.980
C2'—H2'30.980C22—H22B0.980
C3'—H3'10.980C22—H22C0.980
C3'—H3'20.980C23—H23A0.980
C3'—C4'1.504 (15)C23—H23B0.980
C4'—H4'10.980C23—C241.484 (17)
C4'—H4'20.980C24—H24A0.980
C4'—H4'30.980C24—H24B0.980
C5'—H5'10.980C24—H24C0.980
C5'—H5'20.980C25—H25A0.980
C5'—C6'1.500 (15)C25—H25B0.980
C6'—H6'10.980C25—C261.515 (16)
C6'—H6'20.980C26—H26A0.980
C6'—H6'30.980C26—H26B0.980
C7'—H7'10.980C26—H26C0.980
C7'—H7'20.980C27—H27A0.980
C7'—C8'1.499 (16)C27—H27B0.980
C8'—H8'10.980C27—C281.504 (16)
C8'—H8'20.980C28—H28A0.980
C8'—H8'30.980C28—H28B0.980
N11—C111.520 (10)C28—H28C0.980
N11—C131.520 (10)O1S—C2S1.196 (16)
N11—C151.518 (10)C1S—H1S10.980
N11—C171.523 (10)C1S—H1S20.980
C11—H11A0.980C1S—H1S30.980
C11—H11B0.980C1S—C2S1.47 (2)
C11—C121.510 (12)C2S—C3S1.471 (18)
C12—H12A0.980C3S—H3S10.980
C12—H12B0.980C3S—H3S20.980
C12—H12C0.980C3S—H3S30.980
O—Mo—S1111.7 (3)H13A—C13—H13B107.4
O—Mo—S2111.8 (3)H13A—C13—C14108.3
O—Mo—S3109.8 (3)H13B—C13—C14108.3
S1—Mo—S2107.39 (10)C13—C14—H14A109.5
S1—Mo—S3107.37 (10)C13—C14—H14B109.5
S2—Mo—S3108.59 (9)C13—C14—H14C109.5
Br1—Cu1—S1118.66 (9)H14A—C14—H14B109.5
Br1—Cu1—S3126.61 (9)H14A—C14—H14C109.5
S1—Cu1—S3107.09 (10)H14B—C14—H14C109.5
Br2—Cu2—S1118.94 (10)N11—C15—H15A108.5
Br2—Cu2—S2130.27 (9)N11—C15—H15B108.5
S1—Cu2—S2109.20 (11)N11—C15—C16115.1 (10)
Br3—Cu3—Br4108.94 (6)H15A—C15—H15B107.5
Br3—Cu3—S2120.86 (8)H15A—C15—C16108.5
Br3—Cu3—S3116.79 (8)H15B—C15—C16108.5
Br4—Cu3—S2102.93 (8)C15—C16—H16A109.5
Br4—Cu3—S397.68 (7)C15—C16—H16B109.5
S2—Cu3—S3106.29 (10)C15—C16—H16C109.5
Mo—S1—Cu172.32 (8)H16A—C16—H16B109.5
Mo—S1—Cu271.87 (8)H16A—C16—H16C109.5
Cu1—S1—Cu2101.22 (11)H16B—C16—H16C109.5
Mo—S2—Cu271.54 (8)N11—C17—H17A108.5
Mo—S2—Cu371.87 (8)N11—C17—H17B108.5
Cu2—S2—Cu399.41 (10)N11—C17—C18115.3 (9)
Mo—S3—Cu172.14 (8)H17A—C17—H17B107.5
Mo—S3—Cu371.94 (8)H17A—C17—C18108.5
Cu1—S3—Cu392.54 (9)H17B—C17—C18108.5
C1—N1—C3110.4 (11)C17—C18—H18A109.5
C1—N1—C5109.1 (10)C17—C18—H18B109.5
C1—N1—C7108.0 (11)C17—C18—H18C109.5
C3—N1—C5110.0 (11)H18A—C18—H18B109.5
C3—N1—C7108.7 (12)H18A—C18—H18C109.5
C5—N1—C7110.6 (10)H18B—C18—H18C109.5
N1—C1—H1A108.6C11'—N11'—C13'110.3 (15)
N1—C1—H1B108.6C11'—N11'—C15'111.2 (16)
N1—C1—C2114.7 (14)C11'—N11'—C17'107.4 (15)
H1A—C1—H1B107.6C13'—N11'—C15'106.6 (15)
H1A—C1—C2108.6C13'—N11'—C17'110.8 (16)
H1B—C1—C2108.6C15'—N11'—C17'110.5 (15)
C1—C2—H2A109.5N11'—C11'—H11C108.3
C1—C2—H2B109.5N11'—C11'—H11D108.3
C1—C2—H2C109.5N11'—C11'—C12'116.1 (18)
H2A—C2—H2B109.5H11C—C11'—H11D107.4
H2A—C2—H2C109.5H11C—C11'—C12'108.3
H2B—C2—H2C109.5H11D—C11'—C12'108.3
N1—C3—H3A108.8C11'—C12'—H12D109.5
N1—C3—H3B108.8C11'—C12'—H12E109.5
N1—C3—C4113.7 (13)C11'—C12'—H12F109.5
H3A—C3—H3B107.7H12D—C12'—H12E109.5
H3A—C3—C4108.8H12D—C12'—H12F109.5
H3B—C3—C4108.8H12E—C12'—H12F109.5
C3—C4—H4A109.5N11'—C13'—H13C108.0
C3—C4—H4B109.5N11'—C13'—H13D108.0
C3—C4—H4C109.5N11'—C13'—C14'117.1 (18)
H4A—C4—H4B109.5H13C—C13'—H13D107.3
H4A—C4—H4C109.5H13C—C13'—C14'108.0
H4B—C4—H4C109.5H13D—C13'—C14'108.0
N1—C5—H5A108.1C13'—C14'—H14D109.5
N1—C5—H5B108.1C13'—C14'—H14E109.5
N1—C5—C6116.9 (13)C13'—C14'—H14F109.5
H5A—C5—H5B107.3H14D—C14'—H14E109.5
H5A—C5—C6108.1H14D—C14'—H14F109.5
H5B—C5—C6108.1H14E—C14'—H14F109.5
C5—C6—H6A109.5N11'—C15'—H15C107.9
C5—C6—H6B109.5N11'—C15'—H15D107.9
C5—C6—H6C109.5N11'—C15'—C16'117 (2)
H6A—C6—H6B109.5H15C—C15'—H15D107.2
H6A—C6—H6C109.5H15C—C15'—C16'107.9
H6B—C6—H6C109.5H15D—C15'—C16'107.9
N1—C7—H7A108.3C15'—C16'—H16D109.5
N1—C7—H7B108.3C15'—C16'—H16E109.5
N1—C7—C8115.8 (14)C15'—C16'—H16F109.5
H7A—C7—H7B107.4H16D—C16'—H16E109.5
H7A—C7—C8108.3H16D—C16'—H16F109.5
H7B—C7—C8108.3H16E—C16'—H16F109.5
C7—C8—H8A109.5N11'—C17'—H17C108.0
C7—C8—H8B109.5N11'—C17'—H17D108.0
C7—C8—H8C109.5N11'—C17'—C18'117.2 (19)
H8A—C8—H8B109.5H17C—C17'—H17D107.2
H8A—C8—H8C109.5H17C—C17'—C18'108.0
H8B—C8—H8C109.5H17D—C17'—C18'108.0
C1'—N1'—C3'110.6 (14)C17'—C18'—H18D109.5
C1'—N1'—C5'110.8 (15)C17'—C18'—H18E109.5
C1'—N1'—C7'108.2 (14)C17'—C18'—H18F109.5
C3'—N1'—C5'107.6 (14)H18D—C18'—H18E109.5
C3'—N1'—C7'110.2 (15)H18D—C18'—H18F109.5
C5'—N1'—C7'109.5 (14)H18E—C18'—H18F109.5
N1'—C1'—H1'1108.2C21—N21—C23105.4 (9)
N1'—C1'—H1'2108.2C21—N21—C25112.7 (10)
N1'—C1'—C2'116.4 (19)C21—N21—C27110.9 (9)
H1'1—C1'—H1'2107.3C23—N21—C25110.6 (9)
H1'1—C1'—C2'108.2C23—N21—C27111.8 (9)
H1'2—C1'—C2'108.2C25—N21—C27105.6 (7)
C1'—C2'—H2'1109.5N21—C21—H21A108.9
C1'—C2'—H2'2109.5N21—C21—H21B108.9
C1'—C2'—H2'3109.5N21—C21—C22113.2 (11)
H2'1—C2'—H2'2109.5H21A—C21—H21B107.8
H2'1—C2'—H2'3109.5H21A—C21—C22108.9
H2'2—C2'—H2'3109.5H21B—C21—C22108.9
N1'—C3'—H3'1108.6C21—C22—H22A109.5
N1'—C3'—H3'2108.6C21—C22—H22B109.5
N1'—C3'—C4'114.6 (18)C21—C22—H22C109.5
H3'1—C3'—H3'2107.6H22A—C22—H22B109.5
H3'1—C3'—C4'108.6H22A—C22—H22C109.5
H3'2—C3'—C4'108.6H22B—C22—H22C109.5
C3'—C4'—H4'1109.5N21—C23—H23A108.2
C3'—C4'—H4'2109.5N21—C23—H23B108.2
C3'—C4'—H4'3109.5N21—C23—C24116.3 (9)
H4'1—C4'—H4'2109.5H23A—C23—H23B107.4
H4'1—C4'—H4'3109.5H23A—C23—C24108.2
H4'2—C4'—H4'3109.5H23B—C23—C24108.2
N1'—C5'—H5'1108.0C23—C24—H24A109.5
N1'—C5'—H5'2108.0C23—C24—H24B109.5
N1'—C5'—C6'117.1 (18)C23—C24—H24C109.5
H5'1—C5'—H5'2107.3H24A—C24—H24B109.5
H5'1—C5'—C6'108.0H24A—C24—H24C109.5
H5'2—C5'—C6'108.0H24B—C24—H24C109.5
C5'—C6'—H6'1109.5N21—C25—H25A108.6
C5'—C6'—H6'2109.5N21—C25—H25B108.6
C5'—C6'—H6'3109.5N21—C25—C26114.6 (9)
H6'1—C6'—H6'2109.5H25A—C25—H25B107.6
H6'1—C6'—H6'3109.5H25A—C25—C26108.6
H6'2—C6'—H6'3109.5H25B—C25—C26108.6
N1'—C7'—H7'1107.7C25—C26—H26A109.5
N1'—C7'—H7'2107.7C25—C26—H26B109.5
N1'—C7'—C8'118 (2)C25—C26—H26C109.5
H7'1—C7'—H7'2107.1H26A—C26—H26B109.5
H7'1—C7'—C8'107.7H26A—C26—H26C109.5
H7'2—C7'—C8'107.7H26B—C26—H26C109.5
C7'—C8'—H8'1109.5N21—C27—H27A108.4
C7'—C8'—H8'2109.5N21—C27—H27B108.4
C7'—C8'—H8'3109.5N21—C27—C28115.4 (9)
H8'1—C8'—H8'2109.5H27A—C27—H27B107.5
H8'1—C8'—H8'3109.5H27A—C27—C28108.4
H8'2—C8'—H8'3109.5H27B—C27—C28108.4
C11—N11—C13110.8 (8)C27—C28—H28A109.5
C11—N11—C15111.3 (8)C27—C28—H28B109.5
C11—N11—C17106.4 (8)C27—C28—H28C109.5
C13—N11—C15107.0 (8)H28A—C28—H28B109.5
C13—N11—C17110.6 (8)H28A—C28—H28C109.5
C15—N11—C17110.8 (8)H28B—C28—H28C109.5
N11—C11—H11A108.7H1S1—C1S—H1S2109.5
N11—C11—H11B108.7H1S1—C1S—H1S3109.5
N11—C11—C12114.1 (9)H1S1—C1S—C2S109.5
H11A—C11—H11B107.6H1S2—C1S—H1S3109.5
H11A—C11—C12108.7H1S2—C1S—C2S109.5
H11B—C11—C12108.7H1S3—C1S—C2S109.5
C11—C12—H12A109.5O1S—C2S—C1S120.7 (15)
C11—C12—H12B109.5O1S—C2S—C3S122.4 (14)
C11—C12—H12C109.5C1S—C2S—C3S116.8 (13)
H12A—C12—H12B109.5C2S—C3S—H3S1109.5
H12A—C12—H12C109.5C2S—C3S—H3S2109.5
H12B—C12—H12C109.5C2S—C3S—H3S3109.5
N11—C13—H13A108.3H3S1—C3S—H3S2109.5
N11—C13—H13B108.3H3S1—C3S—H3S3109.5
N11—C13—C14115.9 (9)H3S2—C3S—H3S3109.5
Br2—Cu2—S1—Mo167.03 (8)C3—N1—C5—C668 (2)
Br2—Cu2—S1—Cu1125.97 (10)C7—N1—C5—C652 (2)
S2—Cu2—S1—Mo0.06 (11)C1—N1—C7—C869 (3)
S2—Cu2—S1—Cu166.94 (13)C3—N1—C7—C8172 (3)
Br1—Cu1—S1—Mo159.55 (8)C5—N1—C7—C851 (3)
Br1—Cu1—S1—Cu2133.79 (9)C3'—N1'—C1'—C2'58 (4)
S3—Cu1—S1—Mo8.01 (10)C5'—N1'—C1'—C2'177 (4)
S3—Cu1—S1—Cu274.67 (13)C7'—N1'—C1'—C2'63 (4)
O—Mo—S1—Cu1128.5 (3)C1'—N1'—C3'—C4'52 (3)
O—Mo—S1—Cu2122.9 (3)C5'—N1'—C3'—C4'69 (3)
S2—Mo—S1—Cu1108.56 (9)C7'—N1'—C3'—C4'171 (3)
S2—Mo—S1—Cu20.06 (10)C1'—N1'—C5'—C6'72 (3)
S3—Mo—S1—Cu18.06 (10)C3'—N1'—C5'—C6'167 (3)
S3—Mo—S1—Cu2116.68 (9)C7'—N1'—C5'—C6'47 (3)
Br2—Cu2—S2—Mo165.09 (10)C1'—N1'—C7'—C8'180 (4)
Br2—Cu2—S2—Cu3127.73 (11)C3'—N1'—C7'—C8'59 (5)
S1—Cu2—S2—Mo0.06 (10)C5'—N1'—C7'—C8'59 (5)
S1—Cu2—S2—Cu367.12 (13)C13—N11—C11—C1261.8 (12)
O—Mo—S2—Cu2122.8 (3)C15—N11—C11—C1257.1 (12)
O—Mo—S2—Cu3130.3 (3)C17—N11—C11—C12177.9 (10)
S1—Mo—S2—Cu20.06 (10)C11—N11—C13—C1462.2 (13)
S1—Mo—S2—Cu3106.84 (9)C15—N11—C13—C14176.3 (11)
S3—Mo—S2—Cu2115.87 (9)C17—N11—C13—C1455.6 (13)
S3—Mo—S2—Cu38.98 (10)C11—N11—C15—C1655.9 (17)
Br3—Cu3—S2—Mo144.89 (8)C13—N11—C15—C16177.0 (15)
Br3—Cu3—S2—Cu2148.19 (8)C17—N11—C15—C1662.3 (17)
Br4—Cu3—S2—Mo93.43 (7)C11—N11—C17—C18177.0 (11)
Br4—Cu3—S2—Cu226.51 (11)C13—N11—C17—C1856.6 (14)
S3—Cu3—S2—Mo8.69 (10)C15—N11—C17—C1861.9 (14)
S3—Cu3—S2—Cu275.61 (12)C13'—N11'—C11'—C12'61 (3)
O—Mo—S3—Cu1129.7 (3)C15'—N11'—C11'—C12'57 (3)
O—Mo—S3—Cu3131.5 (3)C17'—N11'—C11'—C12'178 (3)
S1—Mo—S3—Cu18.03 (10)C11'—N11'—C13'—C14'58 (3)
S1—Mo—S3—Cu3106.89 (10)C15'—N11'—C13'—C14'179 (3)
S2—Mo—S3—Cu1107.80 (9)C17'—N11'—C13'—C14'61 (3)
S2—Mo—S3—Cu38.94 (10)C11'—N11'—C15'—C16'60 (4)
Br1—Cu1—S3—Mo156.63 (8)C13'—N11'—C15'—C16'180 (4)
Br1—Cu1—S3—Cu3133.27 (9)C17'—N11'—C15'—C16'59 (4)
S1—Cu1—S3—Mo8.03 (10)C11'—N11'—C17'—C18'178 (3)
S1—Cu1—S3—Cu378.13 (11)C13'—N11'—C17'—C18'61 (3)
Br3—Cu3—S3—Mo147.01 (7)C15'—N11'—C17'—C18'57 (4)
Br3—Cu3—S3—Cu1142.71 (8)C23—N21—C21—C22179.6 (13)
Br4—Cu3—S3—Mo97.21 (6)C25—N21—C21—C2259.6 (16)
Br4—Cu3—S3—Cu126.93 (8)C27—N21—C21—C2258.5 (16)
S2—Cu3—S3—Mo8.74 (10)C21—N21—C23—C24177.4 (11)
S2—Cu3—S3—Cu179.02 (11)C25—N21—C23—C2455.3 (13)
C3—N1—C1—C250 (2)C27—N21—C23—C2462.0 (13)
C5—N1—C1—C271 (2)C21—N21—C25—C2659.5 (14)
C7—N1—C1—C2169 (2)C23—N21—C25—C2658.2 (13)
C1—N1—C3—C457 (2)C27—N21—C25—C26179.3 (11)
C5—N1—C3—C4177.6 (17)C21—N21—C27—C2852.7 (15)
C7—N1—C3—C461 (2)C23—N21—C27—C2864.6 (13)
C1—N1—C5—C6170.7 (16)C25—N21—C27—C28175.1 (11)
 

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