Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536803027752/ac6072sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536803027752/ac6072Isup2.hkl |
CCDC reference: 231832
Data collection: SMART (Bruker, 2001); cell refinement: SMART; data reduction: SAINT (Sheldrick, 1999); program(s) used to solve structure: SHELXTL (Sheldrick, 1997); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.
[Cu3Cl5(C6H16N2)(C6H13N2)] | Dx = 1.823 Mg m−3 |
Mr = 597.26 | Mo Kα radiation, λ = 0.71073 Å |
Orthorhombic, Pca21 | Cell parameters from 6021 reflections |
a = 15.5111 (14) Å | θ = 2.6–28.3° |
b = 11.0313 (9) Å | µ = 3.52 mm−1 |
c = 12.7192 (12) Å | T = 293 K |
V = 2176.4 (3) Å3 | Irregular block, blue |
Z = 4 | 0.33 × 0.31 × 0.26 mm |
F(000) = 1204 |
CCD area detector diffractometer | 5275 independent reflections |
Radiation source: fine-focus sealed tube | 4598 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.041 |
phi and ω scans | θmax = 28.4°, θmin = 2.3° |
Absorption correction: multi-scan (Sheldrick, 1999) | h = −20→20 |
Tmin = 0.232, Tmax = 0.400 | k = −14→13 |
18409 measured reflections | l = −16→16 |
Refinement on F2 | Secondary atom site location: difference Fourier map |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.034 | H-atom parameters constrained |
wR(F2) = 0.077 | w = 1/[σ2(Fo2) + (0.0379P)2 + 0.3117P] where P = (Fo2 + 2Fc2)/3 |
S = 1.06 | (Δ/σ)max = 0.052 |
5275 reflections | Δρmax = 0.54 e Å−3 |
288 parameters | Δρmin = −0.27 e Å−3 |
15 restraints | Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881 |
Primary atom site location: structure-invariant direct methods | Absolute structure parameter: 0.017 (12) |
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. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Cu1 | 0.62357 (2) | 0.07008 (3) | 0.92580 (3) | 0.02979 (7) | |
Cu2 | 0.65647 (3) | 0.32725 (4) | 1.07471 (4) | 0.04394 (10) | |
Cu3 | 0.45850 (3) | 0.28353 (5) | 0.96767 (4) | 0.05975 (13) | |
Cl1 | 0.57821 (5) | 0.14248 (7) | 1.09129 (6) | 0.04402 (19) | |
Cl2 | 0.72776 (5) | 0.21749 (7) | 0.92582 (8) | 0.0500 (2) | |
Cl3 | 0.50657 (6) | 0.18489 (8) | 0.82119 (7) | 0.0473 (2) | |
Cl4 | 0.54790 (5) | 0.45402 (7) | 0.99835 (7) | 0.0474 (2) | |
Cl5 | 0.32628 (6) | 0.28503 (9) | 1.03141 (8) | 0.0532 (2) | |
N1A | 0.68079 (12) | −0.01642 (19) | 0.79921 (18) | 0.0409 (7) | |
C11A | 0.6836 (5) | 0.0622 (5) | 0.7057 (3) | 0.0513 (18) | 0.645 (5) |
H11A | 0.7005 | 0.0152 | 0.6456 | 0.077* | 0.645 (5) |
H11B | 0.7246 | 0.1261 | 0.7169 | 0.077* | 0.645 (5) |
H11C | 0.6276 | 0.0965 | 0.6938 | 0.077* | 0.645 (5) |
C12A | 0.7699 (2) | −0.0539 (6) | 0.8221 (6) | 0.057 (2) | 0.645 (5) |
H12A | 0.7907 | −0.1048 | 0.7663 | 0.085* | 0.645 (5) |
H12B | 0.7713 | −0.0980 | 0.8871 | 0.085* | 0.645 (5) |
H12C | 0.8059 | 0.0166 | 0.8277 | 0.085* | 0.645 (5) |
C11B | 0.7738 (3) | −0.0399 (15) | 0.8091 (14) | 0.124 (10) | 0.355 (5) |
H11D | 0.7866 | −0.1193 | 0.7824 | 0.185* | 0.355 (5) |
H11E | 0.7903 | −0.0354 | 0.8817 | 0.185* | 0.355 (5) |
H11F | 0.8053 | 0.0196 | 0.7696 | 0.185* | 0.355 (5) |
C12B | 0.6672 (11) | 0.0371 (10) | 0.6946 (4) | 0.079 (5) | 0.355 (5) |
H12D | 0.6893 | −0.0167 | 0.6417 | 0.118* | 0.355 (5) |
H12E | 0.6967 | 0.1135 | 0.6904 | 0.118* | 0.355 (5) |
H12F | 0.6066 | 0.0495 | 0.6833 | 0.118* | 0.355 (5) |
C2AA | 0.6130 (3) | −0.1109 (4) | 0.7685 (3) | 0.0600 (18) | 0.645 (5) |
H2AA | 0.5620 | −0.0719 | 0.7403 | 0.072* | 0.645 (5) |
H2AB | 0.6358 | −0.1661 | 0.7161 | 0.072* | 0.645 (5) |
C3AA | 0.5925 (4) | −0.1760 (3) | 0.8659 (3) | 0.0601 (19) | 0.645 (5) |
H3AA | 0.6438 | −0.2168 | 0.8913 | 0.072* | 0.645 (5) |
H3AB | 0.5492 | −0.2372 | 0.8514 | 0.072* | 0.645 (5) |
C2AB | 0.6483 (3) | −0.1476 (3) | 0.8070 (9) | 0.047 (3) | 0.355 (5) |
H2AC | 0.6533 | −0.1879 | 0.7395 | 0.057* | 0.355 (5) |
H2AD | 0.6818 | −0.1925 | 0.8583 | 0.057* | 0.355 (5) |
C3AB | 0.5577 (4) | −0.1409 (8) | 0.8395 (4) | 0.079 (5) | 0.355 (5) |
H3AC | 0.5313 | −0.2205 | 0.8381 | 0.095* | 0.355 (5) |
H3AD | 0.5255 | −0.0873 | 0.7936 | 0.095* | 0.355 (5) |
N4A | 0.55992 (12) | −0.0923 (2) | 0.94860 (16) | 0.0409 (7) | |
C41A | 0.46539 (18) | −0.0810 (6) | 0.9496 (7) | 0.057 (2) | 0.645 (5) |
H41A | 0.4403 | −0.1568 | 0.9706 | 0.086* | 0.645 (5) |
H41B | 0.4454 | −0.0600 | 0.8806 | 0.086* | 0.645 (5) |
H41C | 0.4488 | −0.0189 | 0.9985 | 0.086* | 0.645 (5) |
C42A | 0.5787 (4) | −0.1472 (5) | 1.0515 (3) | 0.0537 (19) | 0.645 (5) |
H42A | 0.5503 | −0.2242 | 1.0566 | 0.080* | 0.645 (5) |
H42B | 0.5584 | −0.0947 | 1.1064 | 0.080* | 0.645 (5) |
H42C | 0.6398 | −0.1584 | 1.0587 | 0.080* | 0.645 (5) |
C41B | 0.4683 (3) | −0.0617 (13) | 0.963 (2) | 0.117 (10) | 0.355 (5) |
H41D | 0.4338 | −0.1327 | 0.9517 | 0.175* | 0.355 (5) |
H41E | 0.4521 | −0.0001 | 0.9134 | 0.175* | 0.355 (5) |
H41F | 0.4593 | −0.0323 | 1.0332 | 0.175* | 0.355 (5) |
C42B | 0.5974 (6) | −0.1650 (8) | 1.0342 (6) | 0.051 (3) | 0.355 (5) |
H42D | 0.5767 | −0.2468 | 1.0293 | 0.077* | 0.355 (5) |
H42E | 0.5808 | −0.1311 | 1.1007 | 0.077* | 0.355 (5) |
H42F | 0.6591 | −0.1646 | 1.0283 | 0.077* | 0.355 (5) |
C1B | 0.72636 (18) | 0.4115 (2) | 1.1724 (2) | 0.0310 (7) | |
N2B | 0.80876 (17) | 0.4242 (2) | 1.1827 (2) | 0.0340 (6) | |
C21B | 0.8727 (2) | 0.3689 (3) | 1.1141 (3) | 0.0490 (9) | |
H21A | 0.8444 | 0.3174 | 1.0640 | 0.074* | |
H21B | 0.9121 | 0.3216 | 1.1554 | 0.074* | |
H21C | 0.9039 | 0.4312 | 1.0776 | 0.074* | |
C3B | 0.8394 (2) | 0.5047 (3) | 1.2665 (3) | 0.0517 (9) | |
H3BA | 0.8579 | 0.5824 | 1.2387 | 0.062* | |
H3BB | 0.8866 | 0.4684 | 1.3055 | 0.062* | |
C4B | 0.7617 (3) | 0.5175 (3) | 1.3327 (3) | 0.0508 (9) | |
H4BA | 0.7573 | 0.5988 | 1.3612 | 0.061* | |
H4BB | 0.7623 | 0.4597 | 1.3902 | 0.061* | |
N5B | 0.68794 (18) | 0.4914 (2) | 1.2572 (2) | 0.0373 (6) | |
C51B | 0.6138 (2) | 0.4304 (3) | 1.3093 (3) | 0.0539 (10) | |
H51A | 0.5697 | 0.4143 | 1.2583 | 0.081* | |
H51D | 0.5911 | 0.4821 | 1.3634 | 0.081* | |
H51B | 0.6328 | 0.3555 | 1.3399 | 0.081* | |
C52B | 0.6575 (2) | 0.6065 (3) | 1.2055 (3) | 0.0491 (9) | |
H52D | 0.6160 | 0.5873 | 1.1520 | 0.074* | |
H52A | 0.7058 | 0.6475 | 1.1742 | 0.074* | |
H52B | 0.6314 | 0.6582 | 1.2572 | 0.074* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Cu1 | 0.02837 (14) | 0.02991 (13) | 0.03108 (16) | −0.00184 (13) | 0.00207 (16) | −0.00280 (15) |
Cu2 | 0.03597 (18) | 0.04584 (18) | 0.0500 (2) | −0.00367 (17) | −0.00458 (19) | −0.01197 (19) |
Cu3 | 0.0499 (2) | 0.0686 (3) | 0.0607 (3) | 0.0115 (2) | 0.0106 (2) | 0.0019 (2) |
Cl1 | 0.0494 (4) | 0.0454 (4) | 0.0372 (4) | −0.0101 (3) | 0.0095 (3) | −0.0044 (3) |
Cl2 | 0.0465 (4) | 0.0450 (3) | 0.0586 (5) | −0.0172 (3) | 0.0189 (4) | −0.0176 (4) |
Cl3 | 0.0469 (4) | 0.0578 (4) | 0.0372 (4) | 0.0193 (4) | −0.0039 (4) | −0.0014 (4) |
Cl4 | 0.0390 (4) | 0.0504 (4) | 0.0526 (5) | 0.0112 (3) | −0.0046 (4) | −0.0048 (4) |
Cl5 | 0.0403 (4) | 0.0717 (5) | 0.0477 (5) | 0.0060 (4) | 0.0048 (4) | 0.0030 (4) |
N1A | 0.0399 (14) | 0.0397 (13) | 0.0431 (15) | −0.0016 (12) | 0.0097 (12) | −0.0080 (12) |
C11A | 0.050 (3) | 0.075 (4) | 0.029 (3) | 0.015 (3) | 0.002 (3) | −0.005 (3) |
C12A | 0.030 (3) | 0.066 (4) | 0.074 (5) | 0.034 (2) | 0.012 (3) | 0.003 (3) |
C11B | 0.26 (3) | 0.071 (10) | 0.036 (8) | 0.039 (14) | −0.031 (12) | −0.003 (7) |
C12B | 0.092 (12) | 0.100 (10) | 0.044 (8) | 0.025 (9) | 0.015 (7) | −0.034 (7) |
C2AA | 0.062 (4) | 0.069 (4) | 0.049 (3) | −0.007 (3) | 0.004 (3) | −0.028 (3) |
C3AA | 0.085 (5) | 0.033 (2) | 0.062 (4) | −0.020 (3) | 0.026 (4) | −0.015 (3) |
C2AB | 0.049 (6) | 0.025 (4) | 0.067 (7) | −0.012 (4) | 0.001 (5) | −0.020 (4) |
C3AB | 0.131 (13) | 0.054 (7) | 0.052 (8) | −0.043 (8) | −0.001 (8) | 0.000 (6) |
N4A | 0.0462 (14) | 0.0379 (12) | 0.0385 (16) | −0.0112 (11) | 0.0086 (12) | −0.0006 (11) |
C41A | 0.036 (3) | 0.048 (3) | 0.088 (6) | −0.014 (2) | −0.011 (3) | 0.017 (3) |
C42A | 0.046 (3) | 0.050 (3) | 0.065 (4) | −0.003 (3) | 0.010 (3) | 0.009 (3) |
C41B | 0.056 (8) | 0.089 (9) | 0.21 (3) | −0.063 (7) | −0.010 (12) | −0.015 (12) |
C42B | 0.038 (6) | 0.051 (6) | 0.064 (8) | 0.006 (5) | 0.013 (5) | 0.031 (6) |
C1B | 0.0331 (15) | 0.0256 (11) | 0.0343 (15) | 0.0041 (10) | 0.0034 (13) | 0.0014 (11) |
N2B | 0.0311 (12) | 0.0335 (11) | 0.0373 (14) | −0.0019 (10) | −0.0027 (11) | 0.0013 (11) |
C21B | 0.0345 (17) | 0.0580 (19) | 0.055 (2) | 0.0032 (15) | 0.0029 (15) | −0.0047 (17) |
C3B | 0.053 (2) | 0.053 (2) | 0.049 (2) | −0.0090 (17) | −0.0163 (17) | −0.0056 (17) |
C4B | 0.067 (2) | 0.0488 (17) | 0.0366 (18) | −0.0041 (18) | −0.0093 (17) | −0.0107 (16) |
N5B | 0.0443 (14) | 0.0305 (11) | 0.0371 (14) | 0.0032 (11) | 0.0065 (12) | −0.0027 (11) |
C51B | 0.049 (2) | 0.060 (2) | 0.053 (2) | 0.0036 (17) | 0.0215 (18) | 0.0030 (17) |
C52B | 0.059 (2) | 0.0331 (14) | 0.055 (2) | 0.0162 (15) | 0.0042 (18) | −0.0010 (15) |
Cu1—N4A | 2.065 (2) | C3AB—H3AC | 0.9700 |
Cu1—N1A | 2.071 (2) | C3AB—H3AD | 0.9700 |
Cu1—Cl2 | 2.2926 (8) | N4A—C42A | 1.472 (3) |
Cu1—Cl1 | 2.3588 (9) | N4A—C41A | 1.472 (3) |
Cu1—Cl3 | 2.5822 (9) | N4A—C42B | 1.472 (3) |
Cu2—C1B | 1.893 (3) | N4A—C41B | 1.472 (3) |
Cu2—Cl1 | 2.3817 (9) | C41A—H41A | 0.9600 |
Cu2—Cl4 | 2.3949 (9) | C41A—H41B | 0.9600 |
Cu2—Cl2 | 2.5050 (10) | C41A—H41C | 0.9600 |
Cu3—Cl5 | 2.2054 (10) | C42A—H42A | 0.9600 |
Cu3—Cl3 | 2.2828 (10) | C42A—H42B | 0.9600 |
Cu3—Cl4 | 2.3690 (10) | C42A—H42C | 0.9600 |
N1A—C12B | 1.471 (3) | C41B—H41D | 0.9600 |
N1A—C11B | 1.472 (3) | C41B—H41E | 0.9600 |
N1A—C11A | 1.472 (3) | C41B—H41F | 0.9600 |
N1A—C12A | 1.473 (3) | C42B—H42D | 0.9600 |
N1A—C2AA | 1.531 (3) | C42B—H42E | 0.9600 |
N1A—C2AB | 1.536 (3) | C42B—H42F | 0.9600 |
C11A—H11A | 0.9600 | C1B—N2B | 1.292 (4) |
C11A—H11B | 0.9600 | C1B—N5B | 1.515 (4) |
C11A—H11C | 0.9600 | N2B—C21B | 1.456 (4) |
C12A—H12A | 0.9600 | N2B—C3B | 1.467 (4) |
C12A—H12B | 0.9600 | C21B—H21A | 0.9600 |
C12A—H12C | 0.9600 | C21B—H21B | 0.9600 |
C11B—H11D | 0.9600 | C21B—H21C | 0.9600 |
C11B—H11E | 0.9600 | C3B—C4B | 1.478 (6) |
C11B—H11F | 0.9600 | C3B—H3BA | 0.9700 |
C12B—H12D | 0.9600 | C3B—H3BB | 0.9700 |
C12B—H12E | 0.9600 | C4B—N5B | 1.520 (5) |
C12B—H12F | 0.9600 | C4B—H4BA | 0.9700 |
C2AA—C3AA | 1.466 (4) | C4B—H4BB | 0.9700 |
C2AA—H2AA | 0.9700 | N5B—C51B | 1.488 (4) |
C2AA—H2AB | 0.9700 | N5B—C52B | 1.507 (4) |
C3AA—N4A | 1.488 (3) | C51B—H51A | 0.9600 |
C3AA—H3AA | 0.9700 | C51B—H51D | 0.9600 |
C3AA—H3AB | 0.9700 | C51B—H51B | 0.9600 |
C2AB—C3AB | 1.467 (4) | C52B—H52D | 0.9600 |
C2AB—H2AC | 0.9700 | C52B—H52A | 0.9600 |
C2AB—H2AD | 0.9700 | C52B—H52B | 0.9600 |
C3AB—N4A | 1.488 (4) | ||
N4A—Cu1—N1A | 85.10 (8) | N4A—C3AB—H3AD | 110.7 |
N4A—Cu1—Cl2 | 162.16 (6) | H3AC—C3AB—H3AD | 108.8 |
N1A—Cu1—Cl2 | 91.42 (6) | C42A—N4A—C41A | 103.0 (4) |
N4A—Cu1—Cl1 | 91.47 (6) | C42A—N4A—C42B | 16.2 (5) |
N1A—Cu1—Cl1 | 167.81 (6) | C41A—N4A—C42B | 115.7 (5) |
Cl2—Cu1—Cl1 | 88.28 (3) | C42A—N4A—C41B | 100.1 (11) |
N4A—Cu1—Cl3 | 99.31 (6) | C41A—N4A—C41B | 10.8 (8) |
N1A—Cu1—Cl3 | 97.27 (6) | C42B—N4A—C41B | 114.5 (11) |
Cl2—Cu1—Cl3 | 98.49 (3) | C42A—N4A—C3AB | 133.3 (5) |
Cl1—Cu1—Cl3 | 94.82 (3) | C41A—N4A—C3AB | 90.9 (4) |
C1B—Cu2—Cl1 | 130.83 (9) | C42B—N4A—C3AB | 120.1 (6) |
C1B—Cu2—Cl4 | 112.48 (8) | C41B—N4A—C3AB | 100.2 (10) |
Cl1—Cu2—Cl4 | 100.21 (3) | C42A—N4A—C3AA | 107.8 (3) |
C1B—Cu2—Cl2 | 118.74 (9) | C41A—N4A—C3AA | 113.4 (4) |
Cl1—Cu2—Cl2 | 83.01 (3) | C42B—N4A—C3AA | 92.9 (5) |
Cl4—Cu2—Cl2 | 106.62 (4) | C41B—N4A—C3AA | 123.9 (9) |
Cl5—Cu3—Cl3 | 127.40 (4) | C3AB—N4A—C3AA | 28.9 (4) |
Cl5—Cu3—Cl4 | 118.54 (4) | C42A—N4A—Cu1 | 112.8 (3) |
Cl3—Cu3—Cl4 | 108.76 (4) | C41A—N4A—Cu1 | 113.8 (3) |
Cu1—Cl1—Cu2 | 93.37 (3) | C42B—N4A—Cu1 | 112.8 (4) |
Cu1—Cl2—Cu2 | 91.82 (3) | C41B—N4A—Cu1 | 106.3 (6) |
Cu3—Cl3—Cu1 | 92.46 (3) | C3AB—N4A—Cu1 | 101.1 (4) |
Cu3—Cl4—Cu2 | 90.85 (3) | C3AA—N4A—Cu1 | 106.1 (2) |
C12B—N1A—C11B | 106.8 (10) | N4A—C41A—H41A | 109.5 |
C12B—N1A—C11A | 15.7 (7) | N4A—C41A—H41B | 109.5 |
C11B—N1A—C11A | 98.2 (7) | N4A—C41A—H41C | 109.5 |
C12B—N1A—C12A | 115.3 (7) | N4A—C42A—H42A | 109.5 |
C11B—N1A—C12A | 9.1 (8) | N4A—C42A—H42B | 109.5 |
C11A—N1A—C12A | 107.3 (4) | N4A—C42A—H42C | 109.5 |
C12B—N1A—C2AA | 86.8 (6) | N4A—C41B—H41D | 109.5 |
C11B—N1A—C2AA | 125.1 (7) | N4A—C41B—H41E | 109.5 |
C11A—N1A—C2AA | 102.4 (3) | H41D—C41B—H41E | 109.5 |
C12A—N1A—C2AA | 120.3 (4) | N4A—C41B—H41F | 109.5 |
C12B—N1A—C2AB | 112.9 (7) | H41D—C41B—H41F | 109.5 |
C11B—N1A—C2AB | 98.6 (7) | H41E—C41B—H41F | 109.5 |
C11A—N1A—C2AB | 128.1 (5) | N4A—C42B—H42D | 109.5 |
C12A—N1A—C2AB | 91.7 (3) | N4A—C42B—H42E | 109.5 |
C2AA—N1A—C2AB | 31.7 (3) | H42D—C42B—H42E | 109.5 |
C12B—N1A—Cu1 | 117.2 (5) | N4A—C42B—H42F | 109.5 |
C11B—N1A—Cu1 | 115.8 (7) | H42D—C42B—H42F | 109.5 |
C11A—N1A—Cu1 | 111.7 (3) | H42E—C42B—H42F | 109.5 |
C12A—N1A—Cu1 | 112.2 (3) | N2B—C1B—N5B | 104.7 (2) |
C2AA—N1A—Cu1 | 102.6 (2) | N2B—C1B—Cu2 | 133.3 (2) |
C2AB—N1A—Cu1 | 104.1 (4) | N5B—C1B—Cu2 | 121.9 (2) |
N1A—C11A—H11A | 109.5 | C1B—N2B—C21B | 124.6 (3) |
N1A—C11A—H11B | 109.5 | C1B—N2B—C3B | 117.4 (3) |
N1A—C11A—H11C | 109.5 | C21B—N2B—C3B | 117.9 (3) |
N1A—C12A—H12A | 109.5 | N2B—C21B—H21A | 109.5 |
N1A—C12A—H12B | 109.5 | N2B—C21B—H21B | 109.5 |
N1A—C12A—H12C | 109.5 | H21A—C21B—H21B | 109.5 |
N1A—C11B—H11D | 109.5 | N2B—C21B—H21C | 109.5 |
N1A—C11B—H11E | 109.5 | H21A—C21B—H21C | 109.5 |
H11D—C11B—H11E | 109.5 | H21B—C21B—H21C | 109.5 |
N1A—C11B—H11F | 109.4 | N2B—C3B—C4B | 101.9 (3) |
H11D—C11B—H11F | 109.5 | N2B—C3B—H3BA | 111.4 |
H11E—C11B—H11F | 109.5 | C4B—C3B—H3BA | 111.4 |
N1A—C12B—H12D | 109.5 | N2B—C3B—H3BB | 111.4 |
N1A—C12B—H12E | 109.5 | C4B—C3B—H3BB | 111.4 |
H12D—C12B—H12E | 109.5 | H3BA—C3B—H3BB | 109.3 |
N1A—C12B—H12F | 109.5 | C3B—C4B—N5B | 103.7 (3) |
H12D—C12B—H12F | 109.5 | C3B—C4B—H4BA | 111.0 |
H12E—C12B—H12F | 109.5 | N5B—C4B—H4BA | 111.0 |
C3AA—C2AA—N1A | 105.5 (3) | C3B—C4B—H4BB | 111.0 |
C3AA—C2AA—H2AA | 110.6 | N5B—C4B—H4BB | 111.0 |
N1A—C2AA—H2AA | 110.6 | H4BA—C4B—H4BB | 109.0 |
C3AA—C2AA—H2AB | 110.6 | C51B—N5B—C52B | 109.5 (3) |
N1A—C2AA—H2AB | 110.6 | C51B—N5B—C1B | 111.0 (2) |
H2AA—C2AA—H2AB | 108.8 | C52B—N5B—C1B | 107.6 (2) |
C2AA—C3AA—N4A | 111.5 (3) | C51B—N5B—C4B | 112.7 (3) |
C2AA—C3AA—H3AA | 109.3 | C52B—N5B—C4B | 110.6 (2) |
N4A—C3AA—H3AA | 109.3 | C1B—N5B—C4B | 105.3 (2) |
C2AA—C3AA—H3AB | 109.3 | N5B—C51B—H51A | 109.5 |
N4A—C3AA—H3AB | 109.3 | N5B—C51B—H51D | 109.5 |
H3AA—C3AA—H3AB | 108.0 | H51A—C51B—H51D | 109.5 |
C3AB—C2AB—N1A | 106.5 (5) | N5B—C51B—H51B | 109.5 |
C3AB—C2AB—H2AC | 110.4 | H51A—C51B—H51B | 109.5 |
N1A—C2AB—H2AC | 110.4 | H51D—C51B—H51B | 109.5 |
C3AB—C2AB—H2AD | 110.4 | N5B—C52B—H52D | 109.5 |
N1A—C2AB—H2AD | 110.4 | N5B—C52B—H52A | 109.5 |
H2AC—C2AB—H2AD | 108.6 | H52D—C52B—H52A | 109.5 |
C2AB—C3AB—N4A | 105.0 (6) | N5B—C52B—H52B | 109.5 |
C2AB—C3AB—H3AC | 110.7 | H52D—C52B—H52B | 109.5 |
N4A—C3AB—H3AC | 110.7 | H52A—C52B—H52B | 109.5 |
C2AB—C3AB—H3AD | 110.7 | ||
N4A—Cu1—Cl1—Cu2 | 177.00 (6) | Cu1—N1A—C2AB—C3AB | 39.0 (7) |
N1A—Cu1—Cl1—Cu2 | 103.6 (3) | N1A—C2AB—C3AB—N4A | −67.1 (8) |
Cl2—Cu1—Cl1—Cu2 | 14.85 (3) | C2AB—C3AB—N4A—C42A | −78.7 (7) |
Cl3—Cu1—Cl1—Cu2 | −83.53 (3) | C2AB—C3AB—N4A—C41A | 172.4 (6) |
C1B—Cu2—Cl1—Cu1 | −135.96 (11) | C2AB—C3AB—N4A—C42B | −66.9 (8) |
Cl4—Cu2—Cl1—Cu1 | 92.05 (4) | C2AB—C3AB—N4A—C41B | 166.9 (9) |
Cl2—Cu2—Cl1—Cu1 | −13.66 (3) | C2AB—C3AB—N4A—C3AA | −45.2 (5) |
N4A—Cu1—Cl2—Cu2 | −103.5 (2) | C2AB—C3AB—N4A—Cu1 | 57.9 (6) |
N1A—Cu1—Cl2—Cu2 | 178.11 (6) | C2AA—C3AA—N4A—C42A | −154.2 (5) |
Cl1—Cu1—Cl2—Cu2 | −14.08 (3) | C2AA—C3AA—N4A—C41A | 92.5 (5) |
Cl3—Cu1—Cl2—Cu2 | 80.54 (3) | C2AA—C3AA—N4A—C42B | −147.9 (6) |
C1B—Cu2—Cl2—Cu1 | 147.20 (10) | C2AA—C3AA—N4A—C41B | 89.8 (12) |
Cl1—Cu2—Cl2—Cu1 | 14.04 (3) | C2AA—C3AA—N4A—C3AB | 50.7 (7) |
Cl4—Cu2—Cl2—Cu1 | −84.57 (4) | C2AA—C3AA—N4A—Cu1 | −33.2 (5) |
Cl5—Cu3—Cl3—Cu1 | −123.83 (4) | N1A—Cu1—N4A—C42A | 119.3 (3) |
Cl4—Cu3—Cl3—Cu1 | 82.67 (4) | Cl2—Cu1—N4A—C42A | 40.0 (4) |
N4A—Cu1—Cl3—Cu3 | 97.91 (7) | Cl1—Cu1—N4A—C42A | −49.0 (3) |
N1A—Cu1—Cl3—Cu3 | −175.90 (6) | Cl3—Cu1—N4A—C42A | −144.1 (3) |
Cl2—Cu1—Cl3—Cu3 | −83.36 (4) | N1A—Cu1—N4A—C41A | −123.8 (4) |
Cl1—Cu1—Cl3—Cu3 | 5.62 (4) | Cl2—Cu1—N4A—C41A | 156.8 (4) |
Cl5—Cu3—Cl4—Cu2 | 124.87 (4) | Cl1—Cu1—N4A—C41A | 67.9 (4) |
Cl3—Cu3—Cl4—Cu2 | −78.93 (4) | Cl3—Cu1—N4A—C41A | −27.2 (4) |
C1B—Cu2—Cl4—Cu3 | −153.57 (10) | N1A—Cu1—N4A—C42B | 101.8 (4) |
Cl1—Cu2—Cl4—Cu3 | −11.06 (4) | Cl2—Cu1—N4A—C42B | 22.5 (5) |
Cl2—Cu2—Cl4—Cu3 | 74.62 (3) | Cl1—Cu1—N4A—C42B | −66.5 (4) |
N4A—Cu1—N1A—C12B | 120.2 (8) | Cl3—Cu1—N4A—C42B | −161.6 (4) |
Cl2—Cu1—N1A—C12B | −77.4 (8) | N1A—Cu1—N4A—C41B | −132.0 (11) |
Cl1—Cu1—N1A—C12B | −165.8 (8) | Cl2—Cu1—N4A—C41B | 148.7 (11) |
Cl3—Cu1—N1A—C12B | 21.4 (8) | Cl1—Cu1—N4A—C41B | 59.7 (11) |
N4A—Cu1—N1A—C11B | −112.4 (7) | Cl3—Cu1—N4A—C41B | −35.4 (11) |
Cl2—Cu1—N1A—C11B | 50.1 (7) | N1A—Cu1—N4A—C3AB | −27.8 (3) |
Cl1—Cu1—N1A—C11B | −38.3 (8) | Cl2—Cu1—N4A—C3AB | −107.2 (3) |
Cl3—Cu1—N1A—C11B | 148.9 (7) | Cl1—Cu1—N4A—C3AB | 163.9 (3) |
N4A—Cu1—N1A—C11A | 136.3 (3) | Cl3—Cu1—N4A—C3AB | 68.8 (3) |
Cl2—Cu1—N1A—C11A | −61.2 (3) | N1A—Cu1—N4A—C3AA | 1.5 (3) |
Cl1—Cu1—N1A—C11A | −149.6 (4) | Cl2—Cu1—N4A—C3AA | −77.8 (4) |
Cl3—Cu1—N1A—C11A | 37.6 (3) | Cl1—Cu1—N4A—C3AA | −166.7 (3) |
N4A—Cu1—N1A—C12A | −103.1 (3) | Cl3—Cu1—N4A—C3AA | 98.1 (3) |
Cl2—Cu1—N1A—C12A | 59.3 (3) | Cl1—Cu2—C1B—N2B | 104.6 (3) |
Cl1—Cu1—N1A—C12A | −29.1 (5) | Cl4—Cu2—C1B—N2B | −127.7 (3) |
Cl3—Cu1—N1A—C12A | 158.1 (3) | Cl2—Cu2—C1B—N2B | −2.2 (3) |
N4A—Cu1—N1A—C2AA | 27.3 (2) | Cl1—Cu2—C1B—N5B | −80.1 (2) |
Cl2—Cu1—N1A—C2AA | −170.2 (2) | Cl4—Cu2—C1B—N5B | 47.6 (2) |
Cl1—Cu1—N1A—C2AA | 101.3 (3) | Cl2—Cu2—C1B—N5B | 173.04 (17) |
Cl3—Cu1—N1A—C2AA | −71.5 (2) | N5B—C1B—N2B—C21B | −176.6 (3) |
N4A—Cu1—N1A—C2AB | −5.3 (3) | Cu2—C1B—N2B—C21B | −0.8 (5) |
Cl2—Cu1—N1A—C2AB | 157.2 (3) | N5B—C1B—N2B—C3B | 0.3 (4) |
Cl1—Cu1—N1A—C2AB | 68.7 (4) | Cu2—C1B—N2B—C3B | 176.1 (2) |
Cl3—Cu1—N1A—C2AB | −104.1 (3) | C1B—N2B—C3B—C4B | 16.2 (4) |
C12B—N1A—C2AA—C3AA | −168.9 (7) | C21B—N2B—C3B—C4B | −166.7 (3) |
C11B—N1A—C2AA—C3AA | 82.8 (9) | N2B—C3B—C4B—N5B | −24.3 (3) |
C11A—N1A—C2AA—C3AA | −167.7 (4) | N2B—C1B—N5B—C51B | −138.6 (3) |
C12A—N1A—C2AA—C3AA | 73.6 (5) | Cu2—C1B—N5B—C51B | 45.0 (3) |
C2AB—N1A—C2AA—C3AA | 44.8 (7) | N2B—C1B—N5B—C52B | 101.6 (3) |
Cu1—N1A—C2AA—C3AA | −51.8 (4) | Cu2—C1B—N5B—C52B | −74.8 (3) |
N1A—C2AA—C3AA—N4A | 58.6 (5) | N2B—C1B—N5B—C4B | −16.3 (3) |
C12B—N1A—C2AB—C3AB | −89.1 (9) | Cu2—C1B—N5B—C4B | 167.2 (2) |
C11B—N1A—C2AB—C3AB | 158.5 (9) | C3B—C4B—N5B—C51B | 146.8 (3) |
C11A—N1A—C2AB—C3AB | −93.9 (8) | C3B—C4B—N5B—C52B | −90.2 (3) |
C12A—N1A—C2AB—C3AB | 152.4 (7) | C3B—C4B—N5B—C1B | 25.7 (3) |
C2AA—N1A—C2AB—C3AB | −52.1 (4) |