metal-organic compounds
The title compound, (NEt4)3[(MoOS3)(CuBr)2(CuBr2)]·(CH3)2CO, contains a central pseudo-tetrahedral MoOS32− unit with Cu atoms bridging all three SS 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
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804001722/bt6401sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536804001722/bt6401Isup2.hkl |
CCDC reference: 234827
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−·C3H6O | F(000) = 2286 |
Mr = 1141.42 | Dx = 1.729 Mg m−3 |
Monoclinic, P21/n | Mo Kα radiation, λ = 0.71073 Å |
a = 14.2654 (10) Å | Cell parameters from 6309 reflections |
b = 17.8039 (18) Å | θ = 2.5–23.4° |
c = 17.288 (2) Å | µ = 5.04 mm−1 |
β = 93.224 (9)° | T = 150 K |
V = 4383.9 (7) Å3 | Block, red |
Z = 4 | 0.30 × 0.16 × 0.10 mm |
Data collection top
Nonius KappaCCD diffractometer | 6309 independent reflections |
Radiation source: sealed tube | 5046 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.000 |
φ and ω scans | θmax = 23.4°, θmin = 3.9° |
Absorption correction: multi-scan (SADABS; Sheldrick, 2002) | h = −15→15 |
Tmin = 0.297, Tmax = 0.601 | k = −19→19 |
6309 measured reflections | l = −19→19 |
Refinement top
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.053 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.128 | H-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 parameters | Δρmax = 1.06 e Å−3 |
752 restraints | Δρmin = −0.97 e Å−3 |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Mo | 0.21886 (6) | 0.68499 (5) | 0.78758 (5) | 0.0277 (2) | |
O | 0.2100 (6) | 0.6652 (5) | 0.6908 (4) | 0.052 (2) | |
Cu1 | 0.34189 (8) | 0.76408 (7) | 0.87693 (7) | 0.0318 (3) | |
Cu2 | 0.23616 (9) | 0.59077 (7) | 0.90590 (8) | 0.0375 (3) | |
Cu3 | 0.11067 (8) | 0.75726 (6) | 0.88586 (7) | 0.0274 (3) | |
Cl1 | 0.47583 (8) | 0.82906 (7) | 0.91841 (6) | 0.0345 (5) | 0.151 (9) |
Cl2 | 0.26627 (10) | 0.49263 (7) | 0.98852 (9) | 0.0481 (6) | 0.304 (9) |
Cl3 | −0.02376 (8) | 0.82744 (7) | 0.90931 (6) | 0.0364 (5) | 0.130 (9) |
Br1 | 0.47583 (8) | 0.82906 (7) | 0.91841 (6) | 0.0345 (5) | 0.849 (9) |
Br2 | 0.26627 (10) | 0.49263 (7) | 0.98852 (9) | 0.0481 (6) | 0.696 (9) |
Br3 | −0.02376 (8) | 0.82744 (7) | 0.90931 (6) | 0.0364 (5) | 0.870 (9) |
Br4 | 0.21957 (7) | 0.75352 (6) | 1.01180 (6) | 0.0405 (3) | |
S1 | 0.35521 (18) | 0.64151 (14) | 0.84447 (17) | 0.0369 (6) | |
S2 | 0.09934 (17) | 0.63274 (14) | 0.85108 (16) | 0.0324 (6) | |
S3 | 0.21623 (17) | 0.81092 (13) | 0.80573 (13) | 0.0270 (5) | |
N1 | 0.0519 (8) | 0.3405 (6) | 0.8692 (7) | 0.030 (2) | 0.635 (11) |
C1 | 0.1168 (10) | 0.3990 (8) | 0.8378 (9) | 0.041 (4) | 0.635 (11) |
H1A | 0.1318 | 0.4361 | 0.8785 | 0.062* | 0.635 (11) |
H1B | 0.1757 | 0.3745 | 0.8255 | 0.062* | 0.635 (11) |
C2 | 0.078 (3) | 0.4395 (17) | 0.7669 (16) | 0.066 (10) | 0.635 (11) |
H2A | 0.1244 | 0.4757 | 0.7501 | 0.099* | 0.635 (11) |
H2B | 0.0204 | 0.4660 | 0.7790 | 0.099* | 0.635 (11) |
H2C | 0.0638 | 0.4031 | 0.7253 | 0.099* | 0.635 (11) |
C3 | −0.0444 (9) | 0.3735 (9) | 0.8783 (12) | 0.063 (6) | 0.635 (11) |
H3A | −0.0720 | 0.3871 | 0.8271 | 0.095* | 0.635 (11) |
H3B | −0.0845 | 0.3350 | 0.8999 | 0.095* | 0.635 (11) |
C4 | −0.0440 (19) | 0.4420 (13) | 0.9300 (17) | 0.104 (10) | 0.635 (11) |
H4A | −0.1085 | 0.4595 | 0.9347 | 0.156* | 0.635 (11) |
H4B | −0.0068 | 0.4819 | 0.9075 | 0.156* | 0.635 (11) |
H4C | −0.0163 | 0.4290 | 0.9815 | 0.156* | 0.635 (11) |
C5 | 0.0452 (12) | 0.2746 (7) | 0.8142 (8) | 0.041 (4) | 0.635 (11) |
H5A | 0.0126 | 0.2914 | 0.7658 | 0.061* | 0.635 (11) |
H5B | 0.1090 | 0.2603 | 0.8019 | 0.061* | 0.635 (11) |
C6 | −0.0040 (19) | 0.2055 (10) | 0.8414 (14) | 0.059 (7) | 0.635 (11) |
H6A | −0.0044 | 0.1670 | 0.8009 | 0.089* | 0.635 (11) |
H6B | −0.0687 | 0.2182 | 0.8525 | 0.089* | 0.635 (11) |
H6C | 0.0292 | 0.1863 | 0.8885 | 0.089* | 0.635 (11) |
C7 | 0.0926 (12) | 0.3160 (9) | 0.9482 (7) | 0.047 (4) | 0.635 (11) |
H7A | 0.1036 | 0.3610 | 0.9801 | 0.070* | 0.635 (11) |
H7B | 0.0455 | 0.2855 | 0.9729 | 0.070* | 0.635 (11) |
C8 | 0.183 (2) | 0.272 (3) | 0.9485 (19) | 0.082 (10) | 0.635 (11) |
H8A | 0.2031 | 0.2588 | 1.0019 | 0.122* | 0.635 (11) |
H8B | 0.2314 | 0.3020 | 0.9255 | 0.122* | 0.635 (11) |
H8C | 0.1725 | 0.2256 | 0.9183 | 0.122* | 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) |
H1'1 | 0.0561 | 0.3199 | 0.7570 | 0.069* | 0.365 (11) |
H1'2 | −0.0309 | 0.3654 | 0.7850 | 0.069* | 0.365 (11) |
C2' | 0.086 (4) | 0.430 (3) | 0.779 (3) | 0.048 (13)* | 0.365 (11) |
H2'1 | 0.0712 | 0.4453 | 0.7249 | 0.072* | 0.365 (11) |
H2'2 | 0.1541 | 0.4228 | 0.7868 | 0.072* | 0.365 (11) |
H2'3 | 0.0654 | 0.4689 | 0.8139 | 0.072* | 0.365 (11) |
C3' | 0.0246 (17) | 0.3805 (14) | 0.9358 (14) | 0.047 (7)* | 0.365 (11) |
H3'1 | 0.0292 | 0.3558 | 0.9865 | 0.070* | 0.365 (11) |
H3'2 | 0.0692 | 0.4225 | 0.9376 | 0.070* | 0.365 (11) |
C4' | −0.073 (2) | 0.411 (2) | 0.922 (3) | 0.072 (13)* | 0.365 (11) |
H4'1 | −0.0875 | 0.4445 | 0.9653 | 0.108* | 0.365 (11) |
H4'2 | −0.1182 | 0.3700 | 0.9186 | 0.108* | 0.365 (11) |
H4'3 | −0.0770 | 0.4402 | 0.8737 | 0.108* | 0.365 (11) |
C5' | −0.0039 (16) | 0.2541 (12) | 0.8841 (16) | 0.045 (7)* | 0.365 (11) |
H5'1 | −0.0039 | 0.2423 | 0.9394 | 0.067* | 0.365 (11) |
H5'2 | −0.0689 | 0.2651 | 0.8663 | 0.067* | 0.365 (11) |
C6' | 0.027 (3) | 0.1853 (16) | 0.842 (3) | 0.057 (14)* | 0.365 (11) |
H6'1 | −0.0151 | 0.1434 | 0.8529 | 0.086* | 0.365 (11) |
H6'2 | 0.0912 | 0.1724 | 0.8605 | 0.086* | 0.365 (11) |
H6'3 | 0.0247 | 0.1951 | 0.7865 | 0.086* | 0.365 (11) |
C7' | 0.1567 (13) | 0.3065 (15) | 0.8872 (15) | 0.045 (8)* | 0.365 (11) |
H7'1 | 0.1728 | 0.2714 | 0.8463 | 0.067* | 0.365 (11) |
H7'2 | 0.1921 | 0.3528 | 0.8793 | 0.067* | 0.365 (11) |
C8' | 0.191 (4) | 0.274 (5) | 0.963 (2) | 0.072 (16)* | 0.365 (11) |
H8'1 | 0.2589 | 0.2644 | 0.9628 | 0.107* | 0.365 (11) |
H8'2 | 0.1586 | 0.2261 | 0.9718 | 0.107* | 0.365 (11) |
H8'3 | 0.1787 | 0.3087 | 1.0051 | 0.107* | 0.365 (11) |
N11 | 0.2396 (6) | 0.5048 (5) | 0.5001 (5) | 0.0208 (19) | 0.758 (10) |
C11 | 0.1787 (8) | 0.4538 (6) | 0.4476 (6) | 0.026 (3) | 0.758 (10) |
H11A | 0.2154 | 0.4095 | 0.4348 | 0.039* | 0.758 (10) |
H11B | 0.1252 | 0.4367 | 0.4761 | 0.039* | 0.758 (10) |
C12 | 0.1421 (10) | 0.4907 (9) | 0.3733 (7) | 0.038 (4) | 0.758 (10) |
H12A | 0.1039 | 0.4546 | 0.3425 | 0.057* | 0.758 (10) |
H12B | 0.1950 | 0.5071 | 0.3437 | 0.057* | 0.758 (10) |
H12C | 0.1035 | 0.5342 | 0.3853 | 0.057* | 0.758 (10) |
C13 | 0.1839 (7) | 0.5723 (5) | 0.5256 (7) | 0.024 (3) | 0.758 (10) |
H13A | 0.2266 | 0.6055 | 0.5560 | 0.036* | 0.758 (10) |
H13B | 0.1615 | 0.6001 | 0.4793 | 0.036* | 0.758 (10) |
C14 | 0.1020 (9) | 0.5555 (9) | 0.5722 (8) | 0.029 (4) | 0.758 (10) |
H14A | 0.0709 | 0.6025 | 0.5853 | 0.044* | 0.758 (10) |
H14B | 0.1234 | 0.5294 | 0.6199 | 0.044* | 0.758 (10) |
H14C | 0.0576 | 0.5235 | 0.5420 | 0.044* | 0.758 (10) |
C15 | 0.3227 (7) | 0.5349 (6) | 0.4586 (7) | 0.030 (3) | 0.758 (10) |
H15A | 0.2990 | 0.5679 | 0.4165 | 0.046* | 0.758 (10) |
H15B | 0.3613 | 0.5655 | 0.4950 | 0.046* | 0.758 (10) |
C16 | 0.3848 (14) | 0.4755 (12) | 0.4248 (16) | 0.043 (6) | 0.758 (10) |
H16A | 0.4363 | 0.4999 | 0.3992 | 0.065* | 0.758 (10) |
H16B | 0.3475 | 0.4453 | 0.3869 | 0.065* | 0.758 (10) |
H16C | 0.4106 | 0.4429 | 0.4665 | 0.065* | 0.758 (10) |
C17 | 0.2726 (8) | 0.4574 (6) | 0.5698 (6) | 0.031 (3) | 0.758 (10) |
H17A | 0.2173 | 0.4363 | 0.5931 | 0.046* | 0.758 (10) |
H17B | 0.3097 | 0.4153 | 0.5515 | 0.046* | 0.758 (10) |
C18 | 0.3308 (11) | 0.4987 (10) | 0.6321 (8) | 0.040 (5) | 0.758 (10) |
H18A | 0.3488 | 0.4640 | 0.6743 | 0.060* | 0.758 (10) |
H18B | 0.2939 | 0.5401 | 0.6521 | 0.060* | 0.758 (10) |
H18C | 0.3875 | 0.5189 | 0.6101 | 0.060* | 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) |
H11C | 0.1838 | 0.6010 | 0.4598 | 0.041* | 0.242 (10) |
H11D | 0.2764 | 0.5844 | 0.4169 | 0.041* | 0.242 (10) |
C12' | 0.164 (3) | 0.526 (2) | 0.3722 (19) | 0.035 (13)* | 0.242 (10) |
H12D | 0.1471 | 0.5639 | 0.3331 | 0.053* | 0.242 (10) |
H12E | 0.1067 | 0.5040 | 0.3917 | 0.053* | 0.242 (10) |
H12F | 0.2006 | 0.4860 | 0.3488 | 0.053* | 0.242 (10) |
C13' | 0.1709 (17) | 0.4741 (14) | 0.5407 (17) | 0.020 (8)* | 0.242 (10) |
H13C | 0.1364 | 0.4431 | 0.5018 | 0.031* | 0.242 (10) |
H13D | 0.1950 | 0.4404 | 0.5820 | 0.031* | 0.242 (10) |
C14' | 0.103 (3) | 0.527 (2) | 0.574 (3) | 0.015 (12)* | 0.242 (10) |
H14D | 0.0528 | 0.4982 | 0.5974 | 0.023* | 0.242 (10) |
H14E | 0.0754 | 0.5596 | 0.5334 | 0.023* | 0.242 (10) |
H14F | 0.1354 | 0.5577 | 0.6144 | 0.023* | 0.242 (10) |
C15' | 0.311 (2) | 0.4438 (14) | 0.4728 (18) | 0.029 (9)* | 0.242 (10) |
H15C | 0.3285 | 0.4108 | 0.5166 | 0.043* | 0.242 (10) |
H15D | 0.2697 | 0.4149 | 0.4367 | 0.043* | 0.242 (10) |
C16' | 0.398 (4) | 0.463 (3) | 0.433 (4) | 0.020 (14)* | 0.242 (10) |
H16D | 0.4290 | 0.4163 | 0.4171 | 0.030* | 0.242 (10) |
H16E | 0.4413 | 0.4910 | 0.4681 | 0.030* | 0.242 (10) |
H16F | 0.3821 | 0.4932 | 0.3867 | 0.030* | 0.242 (10) |
C17' | 0.314 (2) | 0.5545 (15) | 0.5611 (15) | 0.028 (9)* | 0.242 (10) |
H17C | 0.3643 | 0.5780 | 0.5337 | 0.042* | 0.242 (10) |
H17D | 0.2744 | 0.5950 | 0.5799 | 0.042* | 0.242 (10) |
C18' | 0.357 (3) | 0.514 (3) | 0.630 (2) | 0.021 (13)* | 0.242 (10) |
H18D | 0.3925 | 0.5496 | 0.6635 | 0.031* | 0.242 (10) |
H18E | 0.3992 | 0.4748 | 0.6129 | 0.031* | 0.242 (10) |
H18F | 0.3074 | 0.4909 | 0.6592 | 0.031* | 0.242 (10) |
N21 | 0.4410 (6) | 0.6453 (5) | 0.1485 (5) | 0.039 (2) | |
C21 | 0.4977 (9) | 0.5827 (8) | 0.1876 (9) | 0.072 (4) | |
H21A | 0.4880 | 0.5837 | 0.2432 | 0.108* | |
H21B | 0.5645 | 0.5918 | 0.1809 | 0.108* | |
C22 | 0.4719 (14) | 0.5051 (9) | 0.1558 (12) | 0.114 (7) | |
H22A | 0.5109 | 0.4671 | 0.1832 | 0.171* | |
H22B | 0.4827 | 0.5033 | 0.1004 | 0.171* | |
H22C | 0.4056 | 0.4950 | 0.1636 | 0.171* | |
C23 | 0.4761 (8) | 0.7173 (7) | 0.1880 (7) | 0.052 (3) | |
H23A | 0.4644 | 0.7138 | 0.2432 | 0.078* | |
H23B | 0.5442 | 0.7202 | 0.1838 | 0.078* | |
C24 | 0.4340 (10) | 0.7884 (6) | 0.1576 (7) | 0.056 (3) | |
H24A | 0.4617 | 0.8309 | 0.1867 | 0.084* | |
H24B | 0.3661 | 0.7875 | 0.1632 | 0.084* | |
H24C | 0.4465 | 0.7937 | 0.1027 | 0.084* | |
C25 | 0.4532 (8) | 0.6490 (7) | 0.0606 (6) | 0.042 (3) | |
H25A | 0.4303 | 0.6020 | 0.0370 | 0.063* | |
H25B | 0.4139 | 0.6898 | 0.0387 | 0.063* | |
C26 | 0.5532 (9) | 0.6617 (10) | 0.0384 (8) | 0.077 (5) | |
H26A | 0.5549 | 0.6633 | −0.0181 | 0.115* | |
H26B | 0.5930 | 0.6206 | 0.0588 | 0.115* | |
H26C | 0.5764 | 0.7094 | 0.0603 | 0.115* | |
C27 | 0.3358 (7) | 0.6334 (6) | 0.1572 (6) | 0.041 (3) | |
H27A | 0.3020 | 0.6773 | 0.1357 | 0.062* | |
H27B | 0.3155 | 0.5897 | 0.1260 | 0.062* | |
C28 | 0.3073 (9) | 0.6213 (10) | 0.2387 (8) | 0.081 (5) | |
H28A | 0.2393 | 0.6138 | 0.2384 | 0.122* | |
H28B | 0.3248 | 0.6655 | 0.2702 | 0.122* | |
H28C | 0.3394 | 0.5769 | 0.2607 | 0.122* | |
O1S | 0.2866 (8) | 0.3893 (10) | 0.2596 (7) | 0.142 (6) | |
C1S | 0.3187 (14) | 0.3101 (13) | 0.1578 (11) | 0.131 (8) | |
H1S1 | 0.3787 | 0.3032 | 0.1875 | 0.197* | |
H1S2 | 0.3303 | 0.3316 | 0.1070 | 0.197* | |
H1S3 | 0.2874 | 0.2614 | 0.1508 | 0.197* | |
C2S | 0.2586 (10) | 0.3612 (10) | 0.1999 (8) | 0.072 (4) | |
C3S | 0.1656 (9) | 0.3782 (9) | 0.1632 (8) | 0.076 (4) | |
H3S1 | 0.1320 | 0.4123 | 0.1964 | 0.114* | |
H3S2 | 0.1297 | 0.3316 | 0.1557 | 0.114* | |
H3S3 | 0.1730 | 0.4021 | 0.1128 | 0.114* |
Atomic displacement parameters (Å2) top
U11 | U22 | U33 | U12 | U13 | U23 | |
Mo | 0.0274 (5) | 0.0317 (5) | 0.0244 (5) | −0.0035 (4) | 0.0043 (4) | −0.0117 (4) |
O | 0.066 (5) | 0.065 (5) | 0.024 (4) | −0.009 (4) | −0.002 (4) | −0.023 (4) |
Cu1 | 0.0287 (7) | 0.0283 (7) | 0.0375 (7) | −0.0027 (5) | −0.0073 (5) | −0.0050 (6) |
Cu2 | 0.0329 (7) | 0.0294 (7) | 0.0502 (8) | −0.0013 (6) | 0.0020 (6) | 0.0017 (6) |
Cu3 | 0.0256 (6) | 0.0246 (6) | 0.0328 (7) | 0.0023 (5) | 0.0078 (5) | −0.0008 (5) |
Cl1 | 0.0328 (7) | 0.0376 (8) | 0.0324 (7) | −0.0103 (5) | −0.0026 (5) | −0.0030 (5) |
Cl2 | 0.0457 (10) | 0.0283 (8) | 0.0702 (12) | 0.0044 (6) | 0.0011 (7) | 0.0082 (7) |
Cl3 | 0.0352 (7) | 0.0435 (8) | 0.0308 (7) | 0.0125 (5) | 0.0052 (5) | 0.0025 (5) |
Br1 | 0.0328 (7) | 0.0376 (8) | 0.0324 (7) | −0.0103 (5) | −0.0026 (5) | −0.0030 (5) |
Br2 | 0.0457 (10) | 0.0283 (8) | 0.0702 (12) | 0.0044 (6) | 0.0011 (7) | 0.0082 (7) |
Br3 | 0.0352 (7) | 0.0435 (8) | 0.0308 (7) | 0.0125 (5) | 0.0052 (5) | 0.0025 (5) |
Br4 | 0.0409 (6) | 0.0462 (6) | 0.0331 (6) | 0.0051 (5) | −0.0097 (5) | 0.0016 (5) |
S1 | 0.0266 (13) | 0.0301 (14) | 0.0547 (18) | 0.0034 (11) | 0.0091 (12) | −0.0100 (13) |
S2 | 0.0261 (13) | 0.0259 (13) | 0.0454 (16) | −0.0042 (11) | 0.0031 (11) | −0.0037 (12) |
S3 | 0.0271 (12) | 0.0291 (13) | 0.0250 (13) | −0.0022 (11) | 0.0037 (10) | 0.0012 (10) |
N1 | 0.031 (5) | 0.033 (7) | 0.027 (5) | −0.005 (5) | 0.012 (4) | 0.001 (5) |
C1 | 0.043 (10) | 0.043 (10) | 0.039 (9) | −0.012 (8) | 0.010 (8) | 0.003 (8) |
C2 | 0.13 (2) | 0.032 (13) | 0.039 (14) | −0.007 (13) | 0.012 (12) | 0.015 (9) |
C3 | 0.031 (10) | 0.056 (12) | 0.105 (16) | 0.003 (9) | 0.026 (10) | 0.006 (11) |
C4 | 0.11 (2) | 0.065 (16) | 0.15 (2) | 0.030 (15) | 0.102 (18) | −0.011 (14) |
C5 | 0.060 (11) | 0.036 (9) | 0.027 (9) | −0.009 (8) | 0.009 (8) | −0.009 (7) |
C6 | 0.070 (17) | 0.034 (11) | 0.071 (15) | −0.018 (11) | −0.016 (13) | 0.013 (11) |
C7 | 0.081 (11) | 0.032 (9) | 0.026 (9) | 0.004 (8) | −0.012 (8) | −0.009 (7) |
C8 | 0.049 (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) |
N11 | 0.026 (5) | 0.016 (4) | 0.020 (4) | −0.002 (4) | −0.001 (4) | 0.002 (3) |
C11 | 0.020 (6) | 0.029 (7) | 0.029 (7) | −0.013 (5) | 0.006 (5) | −0.003 (5) |
C12 | 0.033 (8) | 0.036 (9) | 0.045 (8) | −0.001 (7) | −0.001 (7) | 0.004 (7) |
C13 | 0.023 (6) | 0.016 (6) | 0.033 (7) | 0.003 (5) | −0.004 (5) | −0.003 (5) |
C14 | 0.026 (7) | 0.028 (10) | 0.034 (8) | 0.001 (7) | −0.001 (5) | −0.005 (8) |
C15 | 0.024 (7) | 0.031 (7) | 0.036 (7) | −0.002 (5) | 0.007 (6) | 0.007 (6) |
C16 | 0.024 (9) | 0.047 (11) | 0.060 (13) | 0.006 (8) | 0.011 (9) | −0.002 (10) |
C17 | 0.032 (7) | 0.033 (7) | 0.027 (7) | −0.001 (6) | 0.004 (6) | 0.009 (5) |
C18 | 0.020 (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) |
N21 | 0.027 (5) | 0.049 (6) | 0.039 (5) | 0.005 (4) | −0.008 (4) | 0.015 (4) |
C21 | 0.041 (7) | 0.075 (10) | 0.098 (12) | 0.024 (7) | −0.010 (7) | 0.040 (9) |
C22 | 0.119 (16) | 0.067 (12) | 0.153 (19) | 0.045 (11) | −0.025 (13) | 0.040 (12) |
C23 | 0.040 (7) | 0.085 (10) | 0.028 (6) | −0.018 (7) | −0.010 (5) | 0.006 (6) |
C24 | 0.075 (9) | 0.040 (7) | 0.051 (8) | −0.017 (7) | −0.011 (7) | −0.002 (6) |
C25 | 0.045 (7) | 0.055 (7) | 0.026 (6) | 0.016 (6) | 0.005 (5) | −0.001 (5) |
C26 | 0.047 (8) | 0.117 (13) | 0.067 (10) | 0.032 (9) | 0.016 (7) | 0.017 (9) |
C27 | 0.029 (6) | 0.050 (7) | 0.044 (7) | 0.002 (5) | −0.005 (5) | 0.021 (5) |
C28 | 0.037 (7) | 0.143 (15) | 0.064 (9) | −0.013 (8) | 0.005 (6) | 0.051 (9) |
O1S | 0.081 (8) | 0.261 (18) | 0.081 (8) | 0.028 (10) | −0.023 (7) | −0.086 (10) |
C1S | 0.102 (15) | 0.19 (2) | 0.097 (14) | 0.057 (16) | 0.004 (12) | −0.033 (15) |
C2S | 0.051 (8) | 0.120 (13) | 0.044 (8) | 0.003 (9) | 0.000 (7) | −0.009 (8) |
C3S | 0.054 (9) | 0.112 (13) | 0.062 (9) | 0.004 (9) | 0.012 (7) | −0.002 (9) |
Geometric parameters (Å, º) top
Mo—O | 1.708 (6) | C13—H13A | 0.980 |
Mo—Cu1 | 2.6728 (14) | C13—H13B | 0.980 |
Mo—Cu2 | 2.6461 (16) | C13—C14 | 1.486 (12) |
Mo—Cu3 | 2.6869 (14) | C14—H14A | 0.980 |
Mo—S1 | 2.266 (3) | C14—H14B | 0.980 |
Mo—S2 | 2.278 (3) | C14—H14C | 0.980 |
Mo—S3 | 2.265 (3) | C15—H15A | 0.980 |
Cu1—Br1 | 2.3130 (16) | C15—H15B | 0.980 |
Cu1—S1 | 2.264 (3) | C15—C16 | 1.517 (14) |
Cu1—S3 | 2.275 (3) | C16—H16A | 0.980 |
Cu2—Br2 | 2.2822 (19) | C16—H16B | 0.980 |
Cu2—S1 | 2.243 (3) | C16—H16C | 0.980 |
Cu2—S2 | 2.249 (3) | C17—H17A | 0.980 |
Cu3—Br3 | 2.3432 (16) | C17—H17B | 0.980 |
Cu3—Br4 | 2.6035 (15) | C17—C18 | 1.513 (13) |
Cu3—S2 | 2.300 (3) | C18—H18A | 0.980 |
Cu3—S3 | 2.309 (3) | C18—H18B | 0.980 |
N1—C1 | 1.514 (12) | C18—H18C | 0.980 |
N1—C3 | 1.511 (12) | N11'—C11' | 1.517 (13) |
N1—C5 | 1.509 (12) | N11'—C13' | 1.518 (13) |
N1—C7 | 1.517 (12) | N11'—C15' | 1.515 (13) |
C1—H1A | 0.980 | N11'—C17' | 1.516 (13) |
C1—H1B | 0.980 | C11'—H11C | 0.980 |
C1—C2 | 1.500 (15) | C11'—H11D | 0.980 |
C2—H2A | 0.980 | C11'—C12' | 1.498 (15) |
C2—H2B | 0.980 | C12'—H12D | 0.980 |
C2—H2C | 0.980 | C12'—H12E | 0.980 |
C3—H3A | 0.980 | C12'—H12F | 0.980 |
C3—H3B | 0.980 | C13'—H13C | 0.980 |
C3—C4 | 1.512 (15) | C13'—H13D | 0.980 |
C4—H4A | 0.980 | C13'—C14' | 1.496 (15) |
C4—H4B | 0.980 | C14'—H14D | 0.980 |
C4—H4C | 0.980 | C14'—H14E | 0.980 |
C5—H5A | 0.980 | C14'—H14F | 0.980 |
C5—H5B | 0.980 | C15'—H15C | 0.980 |
C5—C6 | 1.505 (14) | C15'—H15D | 0.980 |
C6—H6A | 0.980 | C15'—C16' | 1.500 (16) |
C6—H6B | 0.980 | C16'—H16D | 0.980 |
C6—H6C | 0.980 | C16'—H16E | 0.980 |
C7—H7A | 0.980 | C16'—H16F | 0.980 |
C7—H7B | 0.980 | C17'—H17C | 0.980 |
C7—C8 | 1.509 (15) | C17'—H17D | 0.980 |
C8—H8A | 0.980 | C17'—C18' | 1.498 (16) |
C8—H8B | 0.980 | C18'—H18D | 0.980 |
C8—H8C | 0.980 | C18'—H18E | 0.980 |
N1'—C1' | 1.514 (13) | C18'—H18F | 0.980 |
N1'—C3' | 1.517 (13) | N21—C21 | 1.513 (14) |
N1'—C5' | 1.516 (13) | N21—C23 | 1.524 (15) |
N1'—C7' | 1.511 (13) | N21—C25 | 1.540 (13) |
C1'—H1'1 | 0.980 | N21—C27 | 1.532 (13) |
C1'—H1'2 | 0.980 | C21—H21A | 0.980 |
C1'—C2' | 1.503 (16) | C21—H21B | 0.980 |
C2'—H2'1 | 0.980 | C21—C22 | 1.52 (2) |
C2'—H2'2 | 0.980 | C22—H22A | 0.980 |
C2'—H2'3 | 0.980 | C22—H22B | 0.980 |
C3'—H3'1 | 0.980 | C22—H22C | 0.980 |
C3'—H3'2 | 0.980 | C23—H23A | 0.980 |
C3'—C4' | 1.504 (15) | C23—H23B | 0.980 |
C4'—H4'1 | 0.980 | C23—C24 | 1.484 (17) |
C4'—H4'2 | 0.980 | C24—H24A | 0.980 |
C4'—H4'3 | 0.980 | C24—H24B | 0.980 |
C5'—H5'1 | 0.980 | C24—H24C | 0.980 |
C5'—H5'2 | 0.980 | C25—H25A | 0.980 |
C5'—C6' | 1.500 (15) | C25—H25B | 0.980 |
C6'—H6'1 | 0.980 | C25—C26 | 1.515 (16) |
C6'—H6'2 | 0.980 | C26—H26A | 0.980 |
C6'—H6'3 | 0.980 | C26—H26B | 0.980 |
C7'—H7'1 | 0.980 | C26—H26C | 0.980 |
C7'—H7'2 | 0.980 | C27—H27A | 0.980 |
C7'—C8' | 1.499 (16) | C27—H27B | 0.980 |
C8'—H8'1 | 0.980 | C27—C28 | 1.504 (16) |
C8'—H8'2 | 0.980 | C28—H28A | 0.980 |
C8'—H8'3 | 0.980 | C28—H28B | 0.980 |
N11—C11 | 1.520 (10) | C28—H28C | 0.980 |
N11—C13 | 1.520 (10) | O1S—C2S | 1.196 (16) |
N11—C15 | 1.518 (10) | C1S—H1S1 | 0.980 |
N11—C17 | 1.523 (10) | C1S—H1S2 | 0.980 |
C11—H11A | 0.980 | C1S—H1S3 | 0.980 |
C11—H11B | 0.980 | C1S—C2S | 1.47 (2) |
C11—C12 | 1.510 (12) | C2S—C3S | 1.471 (18) |
C12—H12A | 0.980 | C3S—H3S1 | 0.980 |
C12—H12B | 0.980 | C3S—H3S2 | 0.980 |
C12—H12C | 0.980 | C3S—H3S3 | 0.980 |
O—Mo—S1 | 111.7 (3) | H13A—C13—H13B | 107.4 |
O—Mo—S2 | 111.8 (3) | H13A—C13—C14 | 108.3 |
O—Mo—S3 | 109.8 (3) | H13B—C13—C14 | 108.3 |
S1—Mo—S2 | 107.39 (10) | C13—C14—H14A | 109.5 |
S1—Mo—S3 | 107.37 (10) | C13—C14—H14B | 109.5 |
S2—Mo—S3 | 108.59 (9) | C13—C14—H14C | 109.5 |
Br1—Cu1—S1 | 118.66 (9) | H14A—C14—H14B | 109.5 |
Br1—Cu1—S3 | 126.61 (9) | H14A—C14—H14C | 109.5 |
S1—Cu1—S3 | 107.09 (10) | H14B—C14—H14C | 109.5 |
Br2—Cu2—S1 | 118.94 (10) | N11—C15—H15A | 108.5 |
Br2—Cu2—S2 | 130.27 (9) | N11—C15—H15B | 108.5 |
S1—Cu2—S2 | 109.20 (11) | N11—C15—C16 | 115.1 (10) |
Br3—Cu3—Br4 | 108.94 (6) | H15A—C15—H15B | 107.5 |
Br3—Cu3—S2 | 120.86 (8) | H15A—C15—C16 | 108.5 |
Br3—Cu3—S3 | 116.79 (8) | H15B—C15—C16 | 108.5 |
Br4—Cu3—S2 | 102.93 (8) | C15—C16—H16A | 109.5 |
Br4—Cu3—S3 | 97.68 (7) | C15—C16—H16B | 109.5 |
S2—Cu3—S3 | 106.29 (10) | C15—C16—H16C | 109.5 |
Mo—S1—Cu1 | 72.32 (8) | H16A—C16—H16B | 109.5 |
Mo—S1—Cu2 | 71.87 (8) | H16A—C16—H16C | 109.5 |
Cu1—S1—Cu2 | 101.22 (11) | H16B—C16—H16C | 109.5 |
Mo—S2—Cu2 | 71.54 (8) | N11—C17—H17A | 108.5 |
Mo—S2—Cu3 | 71.87 (8) | N11—C17—H17B | 108.5 |
Cu2—S2—Cu3 | 99.41 (10) | N11—C17—C18 | 115.3 (9) |
Mo—S3—Cu1 | 72.14 (8) | H17A—C17—H17B | 107.5 |
Mo—S3—Cu3 | 71.94 (8) | H17A—C17—C18 | 108.5 |
Cu1—S3—Cu3 | 92.54 (9) | H17B—C17—C18 | 108.5 |
C1—N1—C3 | 110.4 (11) | C17—C18—H18A | 109.5 |
C1—N1—C5 | 109.1 (10) | C17—C18—H18B | 109.5 |
C1—N1—C7 | 108.0 (11) | C17—C18—H18C | 109.5 |
C3—N1—C5 | 110.0 (11) | H18A—C18—H18B | 109.5 |
C3—N1—C7 | 108.7 (12) | H18A—C18—H18C | 109.5 |
C5—N1—C7 | 110.6 (10) | H18B—C18—H18C | 109.5 |
N1—C1—H1A | 108.6 | C11'—N11'—C13' | 110.3 (15) |
N1—C1—H1B | 108.6 | C11'—N11'—C15' | 111.2 (16) |
N1—C1—C2 | 114.7 (14) | C11'—N11'—C17' | 107.4 (15) |
H1A—C1—H1B | 107.6 | C13'—N11'—C15' | 106.6 (15) |
H1A—C1—C2 | 108.6 | C13'—N11'—C17' | 110.8 (16) |
H1B—C1—C2 | 108.6 | C15'—N11'—C17' | 110.5 (15) |
C1—C2—H2A | 109.5 | N11'—C11'—H11C | 108.3 |
C1—C2—H2B | 109.5 | N11'—C11'—H11D | 108.3 |
C1—C2—H2C | 109.5 | N11'—C11'—C12' | 116.1 (18) |
H2A—C2—H2B | 109.5 | H11C—C11'—H11D | 107.4 |
H2A—C2—H2C | 109.5 | H11C—C11'—C12' | 108.3 |
H2B—C2—H2C | 109.5 | H11D—C11'—C12' | 108.3 |
N1—C3—H3A | 108.8 | C11'—C12'—H12D | 109.5 |
N1—C3—H3B | 108.8 | C11'—C12'—H12E | 109.5 |
N1—C3—C4 | 113.7 (13) | C11'—C12'—H12F | 109.5 |
H3A—C3—H3B | 107.7 | H12D—C12'—H12E | 109.5 |
H3A—C3—C4 | 108.8 | H12D—C12'—H12F | 109.5 |
H3B—C3—C4 | 108.8 | H12E—C12'—H12F | 109.5 |
C3—C4—H4A | 109.5 | N11'—C13'—H13C | 108.0 |
C3—C4—H4B | 109.5 | N11'—C13'—H13D | 108.0 |
C3—C4—H4C | 109.5 | N11'—C13'—C14' | 117.1 (18) |
H4A—C4—H4B | 109.5 | H13C—C13'—H13D | 107.3 |
H4A—C4—H4C | 109.5 | H13C—C13'—C14' | 108.0 |
H4B—C4—H4C | 109.5 | H13D—C13'—C14' | 108.0 |
N1—C5—H5A | 108.1 | C13'—C14'—H14D | 109.5 |
N1—C5—H5B | 108.1 | C13'—C14'—H14E | 109.5 |
N1—C5—C6 | 116.9 (13) | C13'—C14'—H14F | 109.5 |
H5A—C5—H5B | 107.3 | H14D—C14'—H14E | 109.5 |
H5A—C5—C6 | 108.1 | H14D—C14'—H14F | 109.5 |
H5B—C5—C6 | 108.1 | H14E—C14'—H14F | 109.5 |
C5—C6—H6A | 109.5 | N11'—C15'—H15C | 107.9 |
C5—C6—H6B | 109.5 | N11'—C15'—H15D | 107.9 |
C5—C6—H6C | 109.5 | N11'—C15'—C16' | 117 (2) |
H6A—C6—H6B | 109.5 | H15C—C15'—H15D | 107.2 |
H6A—C6—H6C | 109.5 | H15C—C15'—C16' | 107.9 |
H6B—C6—H6C | 109.5 | H15D—C15'—C16' | 107.9 |
N1—C7—H7A | 108.3 | C15'—C16'—H16D | 109.5 |
N1—C7—H7B | 108.3 | C15'—C16'—H16E | 109.5 |
N1—C7—C8 | 115.8 (14) | C15'—C16'—H16F | 109.5 |
H7A—C7—H7B | 107.4 | H16D—C16'—H16E | 109.5 |
H7A—C7—C8 | 108.3 | H16D—C16'—H16F | 109.5 |
H7B—C7—C8 | 108.3 | H16E—C16'—H16F | 109.5 |
C7—C8—H8A | 109.5 | N11'—C17'—H17C | 108.0 |
C7—C8—H8B | 109.5 | N11'—C17'—H17D | 108.0 |
C7—C8—H8C | 109.5 | N11'—C17'—C18' | 117.2 (19) |
H8A—C8—H8B | 109.5 | H17C—C17'—H17D | 107.2 |
H8A—C8—H8C | 109.5 | H17C—C17'—C18' | 108.0 |
H8B—C8—H8C | 109.5 | H17D—C17'—C18' | 108.0 |
C1'—N1'—C3' | 110.6 (14) | C17'—C18'—H18D | 109.5 |
C1'—N1'—C5' | 110.8 (15) | C17'—C18'—H18E | 109.5 |
C1'—N1'—C7' | 108.2 (14) | C17'—C18'—H18F | 109.5 |
C3'—N1'—C5' | 107.6 (14) | H18D—C18'—H18E | 109.5 |
C3'—N1'—C7' | 110.2 (15) | H18D—C18'—H18F | 109.5 |
C5'—N1'—C7' | 109.5 (14) | H18E—C18'—H18F | 109.5 |
N1'—C1'—H1'1 | 108.2 | C21—N21—C23 | 105.4 (9) |
N1'—C1'—H1'2 | 108.2 | C21—N21—C25 | 112.7 (10) |
N1'—C1'—C2' | 116.4 (19) | C21—N21—C27 | 110.9 (9) |
H1'1—C1'—H1'2 | 107.3 | C23—N21—C25 | 110.6 (9) |
H1'1—C1'—C2' | 108.2 | C23—N21—C27 | 111.8 (9) |
H1'2—C1'—C2' | 108.2 | C25—N21—C27 | 105.6 (7) |
C1'—C2'—H2'1 | 109.5 | N21—C21—H21A | 108.9 |
C1'—C2'—H2'2 | 109.5 | N21—C21—H21B | 108.9 |
C1'—C2'—H2'3 | 109.5 | N21—C21—C22 | 113.2 (11) |
H2'1—C2'—H2'2 | 109.5 | H21A—C21—H21B | 107.8 |
H2'1—C2'—H2'3 | 109.5 | H21A—C21—C22 | 108.9 |
H2'2—C2'—H2'3 | 109.5 | H21B—C21—C22 | 108.9 |
N1'—C3'—H3'1 | 108.6 | C21—C22—H22A | 109.5 |
N1'—C3'—H3'2 | 108.6 | C21—C22—H22B | 109.5 |
N1'—C3'—C4' | 114.6 (18) | C21—C22—H22C | 109.5 |
H3'1—C3'—H3'2 | 107.6 | H22A—C22—H22B | 109.5 |
H3'1—C3'—C4' | 108.6 | H22A—C22—H22C | 109.5 |
H3'2—C3'—C4' | 108.6 | H22B—C22—H22C | 109.5 |
C3'—C4'—H4'1 | 109.5 | N21—C23—H23A | 108.2 |
C3'—C4'—H4'2 | 109.5 | N21—C23—H23B | 108.2 |
C3'—C4'—H4'3 | 109.5 | N21—C23—C24 | 116.3 (9) |
H4'1—C4'—H4'2 | 109.5 | H23A—C23—H23B | 107.4 |
H4'1—C4'—H4'3 | 109.5 | H23A—C23—C24 | 108.2 |
H4'2—C4'—H4'3 | 109.5 | H23B—C23—C24 | 108.2 |
N1'—C5'—H5'1 | 108.0 | C23—C24—H24A | 109.5 |
N1'—C5'—H5'2 | 108.0 | C23—C24—H24B | 109.5 |
N1'—C5'—C6' | 117.1 (18) | C23—C24—H24C | 109.5 |
H5'1—C5'—H5'2 | 107.3 | H24A—C24—H24B | 109.5 |
H5'1—C5'—C6' | 108.0 | H24A—C24—H24C | 109.5 |
H5'2—C5'—C6' | 108.0 | H24B—C24—H24C | 109.5 |
C5'—C6'—H6'1 | 109.5 | N21—C25—H25A | 108.6 |
C5'—C6'—H6'2 | 109.5 | N21—C25—H25B | 108.6 |
C5'—C6'—H6'3 | 109.5 | N21—C25—C26 | 114.6 (9) |
H6'1—C6'—H6'2 | 109.5 | H25A—C25—H25B | 107.6 |
H6'1—C6'—H6'3 | 109.5 | H25A—C25—C26 | 108.6 |
H6'2—C6'—H6'3 | 109.5 | H25B—C25—C26 | 108.6 |
N1'—C7'—H7'1 | 107.7 | C25—C26—H26A | 109.5 |
N1'—C7'—H7'2 | 107.7 | C25—C26—H26B | 109.5 |
N1'—C7'—C8' | 118 (2) | C25—C26—H26C | 109.5 |
H7'1—C7'—H7'2 | 107.1 | H26A—C26—H26B | 109.5 |
H7'1—C7'—C8' | 107.7 | H26A—C26—H26C | 109.5 |
H7'2—C7'—C8' | 107.7 | H26B—C26—H26C | 109.5 |
C7'—C8'—H8'1 | 109.5 | N21—C27—H27A | 108.4 |
C7'—C8'—H8'2 | 109.5 | N21—C27—H27B | 108.4 |
C7'—C8'—H8'3 | 109.5 | N21—C27—C28 | 115.4 (9) |
H8'1—C8'—H8'2 | 109.5 | H27A—C27—H27B | 107.5 |
H8'1—C8'—H8'3 | 109.5 | H27A—C27—C28 | 108.4 |
H8'2—C8'—H8'3 | 109.5 | H27B—C27—C28 | 108.4 |
C11—N11—C13 | 110.8 (8) | C27—C28—H28A | 109.5 |
C11—N11—C15 | 111.3 (8) | C27—C28—H28B | 109.5 |
C11—N11—C17 | 106.4 (8) | C27—C28—H28C | 109.5 |
C13—N11—C15 | 107.0 (8) | H28A—C28—H28B | 109.5 |
C13—N11—C17 | 110.6 (8) | H28A—C28—H28C | 109.5 |
C15—N11—C17 | 110.8 (8) | H28B—C28—H28C | 109.5 |
N11—C11—H11A | 108.7 | H1S1—C1S—H1S2 | 109.5 |
N11—C11—H11B | 108.7 | H1S1—C1S—H1S3 | 109.5 |
N11—C11—C12 | 114.1 (9) | H1S1—C1S—C2S | 109.5 |
H11A—C11—H11B | 107.6 | H1S2—C1S—H1S3 | 109.5 |
H11A—C11—C12 | 108.7 | H1S2—C1S—C2S | 109.5 |
H11B—C11—C12 | 108.7 | H1S3—C1S—C2S | 109.5 |
C11—C12—H12A | 109.5 | O1S—C2S—C1S | 120.7 (15) |
C11—C12—H12B | 109.5 | O1S—C2S—C3S | 122.4 (14) |
C11—C12—H12C | 109.5 | C1S—C2S—C3S | 116.8 (13) |
H12A—C12—H12B | 109.5 | C2S—C3S—H3S1 | 109.5 |
H12A—C12—H12C | 109.5 | C2S—C3S—H3S2 | 109.5 |
H12B—C12—H12C | 109.5 | C2S—C3S—H3S3 | 109.5 |
N11—C13—H13A | 108.3 | H3S1—C3S—H3S2 | 109.5 |
N11—C13—H13B | 108.3 | H3S1—C3S—H3S3 | 109.5 |
N11—C13—C14 | 115.9 (9) | H3S2—C3S—H3S3 | 109.5 |
Br2—Cu2—S1—Mo | 167.03 (8) | C3—N1—C5—C6 | −68 (2) |
Br2—Cu2—S1—Cu1 | −125.97 (10) | C7—N1—C5—C6 | 52 (2) |
S2—Cu2—S1—Mo | −0.06 (11) | C1—N1—C7—C8 | −69 (3) |
S2—Cu2—S1—Cu1 | 66.94 (13) | C3—N1—C7—C8 | 172 (3) |
Br1—Cu1—S1—Mo | −159.55 (8) | C5—N1—C7—C8 | 51 (3) |
Br1—Cu1—S1—Cu2 | 133.79 (9) | C3'—N1'—C1'—C2' | 58 (4) |
S3—Cu1—S1—Mo | −8.01 (10) | C5'—N1'—C1'—C2' | 177 (4) |
S3—Cu1—S1—Cu2 | −74.67 (13) | C7'—N1'—C1'—C2' | −63 (4) |
O—Mo—S1—Cu1 | 128.5 (3) | C1'—N1'—C3'—C4' | 52 (3) |
O—Mo—S1—Cu2 | −122.9 (3) | C5'—N1'—C3'—C4' | −69 (3) |
S2—Mo—S1—Cu1 | −108.56 (9) | C7'—N1'—C3'—C4' | 171 (3) |
S2—Mo—S1—Cu2 | 0.06 (10) | C1'—N1'—C5'—C6' | 72 (3) |
S3—Mo—S1—Cu1 | 8.06 (10) | C3'—N1'—C5'—C6' | −167 (3) |
S3—Mo—S1—Cu2 | 116.68 (9) | C7'—N1'—C5'—C6' | −47 (3) |
Br2—Cu2—S2—Mo | −165.09 (10) | C1'—N1'—C7'—C8' | 180 (4) |
Br2—Cu2—S2—Cu3 | 127.73 (11) | C3'—N1'—C7'—C8' | 59 (5) |
S1—Cu2—S2—Mo | 0.06 (10) | C5'—N1'—C7'—C8' | −59 (5) |
S1—Cu2—S2—Cu3 | −67.12 (13) | C13—N11—C11—C12 | 61.8 (12) |
O—Mo—S2—Cu2 | 122.8 (3) | C15—N11—C11—C12 | −57.1 (12) |
O—Mo—S2—Cu3 | −130.3 (3) | C17—N11—C11—C12 | −177.9 (10) |
S1—Mo—S2—Cu2 | −0.06 (10) | C11—N11—C13—C14 | 62.2 (13) |
S1—Mo—S2—Cu3 | 106.84 (9) | C15—N11—C13—C14 | −176.3 (11) |
S3—Mo—S2—Cu2 | −115.87 (9) | C17—N11—C13—C14 | −55.6 (13) |
S3—Mo—S2—Cu3 | −8.98 (10) | C11—N11—C15—C16 | −55.9 (17) |
Br3—Cu3—S2—Mo | 144.89 (8) | C13—N11—C15—C16 | −177.0 (15) |
Br3—Cu3—S2—Cu2 | −148.19 (8) | C17—N11—C15—C16 | 62.3 (17) |
Br4—Cu3—S2—Mo | −93.43 (7) | C11—N11—C17—C18 | −177.0 (11) |
Br4—Cu3—S2—Cu2 | −26.51 (11) | C13—N11—C17—C18 | −56.6 (14) |
S3—Cu3—S2—Mo | 8.69 (10) | C15—N11—C17—C18 | 61.9 (14) |
S3—Cu3—S2—Cu2 | 75.61 (12) | C13'—N11'—C11'—C12' | −61 (3) |
O—Mo—S3—Cu1 | −129.7 (3) | C15'—N11'—C11'—C12' | 57 (3) |
O—Mo—S3—Cu3 | 131.5 (3) | C17'—N11'—C11'—C12' | 178 (3) |
S1—Mo—S3—Cu1 | −8.03 (10) | C11'—N11'—C13'—C14' | −58 (3) |
S1—Mo—S3—Cu3 | −106.89 (10) | C15'—N11'—C13'—C14' | −179 (3) |
S2—Mo—S3—Cu1 | 107.80 (9) | C17'—N11'—C13'—C14' | 61 (3) |
S2—Mo—S3—Cu3 | 8.94 (10) | C11'—N11'—C15'—C16' | 60 (4) |
Br1—Cu1—S3—Mo | 156.63 (8) | C13'—N11'—C15'—C16' | −180 (4) |
Br1—Cu1—S3—Cu3 | −133.27 (9) | C17'—N11'—C15'—C16' | −59 (4) |
S1—Cu1—S3—Mo | 8.03 (10) | C11'—N11'—C17'—C18' | −178 (3) |
S1—Cu1—S3—Cu3 | 78.13 (11) | C13'—N11'—C17'—C18' | 61 (3) |
Br3—Cu3—S3—Mo | −147.01 (7) | C15'—N11'—C17'—C18' | −57 (4) |
Br3—Cu3—S3—Cu1 | 142.71 (8) | C23—N21—C21—C22 | 179.6 (13) |
Br4—Cu3—S3—Mo | 97.21 (6) | C25—N21—C21—C22 | −59.6 (16) |
Br4—Cu3—S3—Cu1 | 26.93 (8) | C27—N21—C21—C22 | 58.5 (16) |
S2—Cu3—S3—Mo | −8.74 (10) | C21—N21—C23—C24 | 177.4 (11) |
S2—Cu3—S3—Cu1 | −79.02 (11) | C25—N21—C23—C24 | 55.3 (13) |
C3—N1—C1—C2 | −50 (2) | C27—N21—C23—C24 | −62.0 (13) |
C5—N1—C1—C2 | 71 (2) | C21—N21—C25—C26 | −59.5 (14) |
C7—N1—C1—C2 | −169 (2) | C23—N21—C25—C26 | 58.2 (13) |
C1—N1—C3—C4 | −57 (2) | C27—N21—C25—C26 | 179.3 (11) |
C5—N1—C3—C4 | −177.6 (17) | C21—N21—C27—C28 | 52.7 (15) |
C7—N1—C3—C4 | 61 (2) | C23—N21—C27—C28 | −64.6 (13) |
C1—N1—C5—C6 | 170.7 (16) | C25—N21—C27—C28 | 175.1 (11) |