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It is known that N-[4-(chlorobenzylidene)-4H-1,2,4-triazol-4-amine in reaction with copper(I) perchlorate(VII) forms metastable breathing crystals built up of X-shaped binuclear units containing copper(I) ions in a trigonal coordination sphere. Using trifluoromethanesulfonate instead of perchlorate(VII) affects the self-assembly of the X-shaped units and the breathing function of the resulting crystals. The latter are not breathing crystals. Copper(I) trifluoromethanesulfonate with N-[4-(bromobenzylidene)-4H-1,2,4-triazol-4-amine crystallizes in two forms: open (with the presence of 1D channels) and closed (without 1D channels). Both are characterized by the presence of X-shaped binuclear cationic units and the trigonal coordination sphere of copper(I) ions. The open form has the ability to engage in reversible sorption. The desorption process is associated with the large reorientation of the binuclear units and the reorganization of the intermolecular interactions leading to the closure of the channels. The post-synthetically obtained channel-less form differs from the channel-less form obtained by direct crystallization, the latter being incapable of sorption. The mechanism of the desorption process of the open form is governed by the general principle of dense packing, and the main reason for the sorption process is the formation of directional halogen–halogen interactions. The halogen atom in the para position of the ligands influences the formation of different crystalline forms and also a different mechanism for the desorption process.
Supporting information
CCDC references: 2178529; 2178530; 2178531; 2178532; 2178533; 2280448
Data collection: CrysAlis PRO, Agilent Technologies, Version 1.171.35.21b (release 03-02-2012 CrysAlis171 .NET) (compiled Feb 3 2012,10:37:01) for (1), (1b); CrysAlis PRO 1.171.41.80a (Rigaku OD, 2020) for (1a); CrysAlis PRO 1.171.40.57a (Rigaku OD, 2019) for (1c), (2); CrysAlis PRO, Agilent Technologies, Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET) (compiled Sep 14 2012,17:21:16) for (3). Cell refinement: CrysAlis PRO, Agilent Technologies, Version 1.171.35.21b (release 03-02-2012 CrysAlis171 .NET) (compiled Feb 3 2012,10:37:01) for (1), (1b); CrysAlis PRO 1.171.41.80a (Rigaku OD, 2020) for (1a); CrysAlis PRO 1.171.40.57a (Rigaku OD, 2019) for (1c), (2); CrysAlis PRO, Agilent Technologies, Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET) (compiled Sep 14 2012,17:21:16) for (3). Data reduction: CrysAlis PRO, Agilent Technologies, Version 1.171.35.21b (release 03-02-2012 CrysAlis171 .NET) (compiled Feb 3 2012,10:37:01) for (1), (1b); CrysAlis PRO 1.171.41.80a (Rigaku OD, 2020) for (1a); CrysAlis PRO 1.171.40.57a (Rigaku OD, 2019) for (1c), (2); CrysAlis PRO, Agilent Technologies, Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET) (compiled Sep 14 2012,17:21:16) for (3). For all structures, program(s) used to solve structure: SHELXS; program(s) used to refine structure: SHELXL2014/7 (Sheldrick, 2014).
bis(µ-4-(E)-(4-bromobenzylidene)
amino-4H-1,2,4-triazole)-bis((E)-4-(bromobenzylidene)amino-4H-1,2,4-triazole)
-di-copper(i)trifluoromethanosulfonate acetonitrile solvate (1)
top
Crystal data top
C36H28N16Br4Cu2·2CF3SO3·2.41CH3CN | F(000) = 1506 |
Mr = 1528.75 | Dx = 1.731 Mg m−3 |
Monoclinic, P21/c | Cu Kα radiation, λ = 1.54184 Å |
a = 7.067 (3) Å | Cell parameters from 7088 reflections |
b = 18.838 (3) Å | θ = 2.0–75.7° |
c = 22.162 (4) Å | µ = 5.45 mm−1 |
β = 96.34 (2)° | T = 100 K |
V = 2932.3 (14) Å3 | Block, colorless |
Z = 2 | 0.46 × 0.16 × 0.15 mm |
Data collection top
Xcalibur, Onyx diffractometer | 5842 independent reflections |
Radiation source: Enhance (Cu) X-ray Source | 5504 reflections with I > 2σ(I) |
Detector resolution: 8.1956 pixels mm-1 | Rint = 0.044 |
ω scans | θmax = 75.8°, θmin = 3.1° |
Absorption correction: analytical CrysAlisPro 1.171.40.57a (Rigaku Oxford Diffraction, 2019)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm. | h = −8→6 |
Tmin = 0.256, Tmax = 0.593 | k = −21→23 |
11857 measured reflections | l = −27→27 |
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)] = 0.067 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.185 | H-atom parameters constrained |
S = 1.02 | w = 1/[σ2(Fo2) + (0.1409P)2 + 4.6324P] where P = (Fo2 + 2Fc2)/3 |
5842 reflections | (Δ/σ)max = 0.001 |
473 parameters | Δρmax = 1.18 e Å−3 |
33 restraints | Δρmin = −1.58 e Å−3 |
Special details top
Geometry. All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | Occ. (<1) |
Cu1 | 0.53717 (9) | 0.43132 (3) | 0.44830 (3) | 0.02418 (19) | |
Br1A | 0.93250 (6) | 0.07300 (2) | 0.03646 (2) | 0.02669 (17) | |
N1A | 0.6077 (5) | 0.34160 (19) | 0.41347 (16) | 0.0259 (7) | |
N2A | 0.6256 (6) | 0.2790 (2) | 0.44739 (17) | 0.0347 (8) | |
N3A | 0.6931 (5) | 0.25863 (19) | 0.35441 (16) | 0.0273 (7) | |
N4A | 0.7408 (5) | 0.2158 (2) | 0.30697 (17) | 0.0293 (7) | |
C1A | 0.7484 (6) | 0.2466 (2) | 0.25609 (19) | 0.0280 (9) | |
H1AA | 0.7242 | 0.2961 | 0.2518 | 0.034* | |
C2A | 0.7952 (6) | 0.2041 (2) | 0.20408 (19) | 0.0260 (8) | |
C3A | 0.8296 (7) | 0.1309 (2) | 0.2099 (2) | 0.0300 (9) | |
H3AA | 0.8245 | 0.1081 | 0.2479 | 0.036* | |
C4A | 0.8708 (6) | 0.0925 (2) | 0.1600 (2) | 0.0284 (8) | |
H4AA | 0.8949 | 0.0429 | 0.1632 | 0.034* | |
C5A | 0.8767 (5) | 0.1271 (2) | 0.10529 (18) | 0.0256 (8) | |
C6A | 0.8468 (6) | 0.1989 (2) | 0.09812 (19) | 0.0301 (9) | |
H6AA | 0.8545 | 0.2214 | 0.0601 | 0.036* | |
C7A | 0.8046 (6) | 0.2377 (2) | 0.1487 (2) | 0.0304 (9) | |
H7AA | 0.7821 | 0.2873 | 0.1452 | 0.037* | |
C8A | 0.6483 (6) | 0.3285 (2) | 0.35815 (19) | 0.0261 (8) | |
H8AA | 0.6467 | 0.3621 | 0.3262 | 0.031* | |
C9A | 0.6768 (8) | 0.2308 (2) | 0.4103 (2) | 0.0371 (10) | |
H9AA | 0.6997 | 0.1824 | 0.4209 | 0.045* | |
Br1B | 0.88406 (6) | 0.89726 (2) | 0.11073 (2) | 0.03123 (18) | |
N1B | 0.5688 (5) | 0.53038 (18) | 0.42692 (15) | 0.0229 (6) | |
N2B | 0.5585 (5) | 0.58411 (18) | 0.47000 (16) | 0.0249 (7) | |
N3B | 0.6297 (5) | 0.63145 (18) | 0.38517 (14) | 0.0217 (6) | |
N4B | 0.6709 (5) | 0.68785 (18) | 0.34790 (16) | 0.0260 (7) | |
C1B | 0.6945 (6) | 0.6708 (2) | 0.29305 (18) | 0.0267 (8) | |
H1BA | 0.6834 | 0.6227 | 0.2802 | 0.032* | |
C2B | 0.7387 (6) | 0.7262 (2) | 0.25067 (18) | 0.0244 (8) | |
C3B | 0.7599 (6) | 0.7979 (2) | 0.26772 (19) | 0.0284 (8) | |
H3BA | 0.7434 | 0.8116 | 0.3080 | 0.034* | |
C4B | 0.8043 (7) | 0.8483 (2) | 0.2267 (2) | 0.0310 (9) | |
H4BA | 0.8191 | 0.8968 | 0.2383 | 0.037* | |
C5B | 0.8271 (5) | 0.8269 (2) | 0.16816 (18) | 0.0255 (8) | |
C6B | 0.8075 (6) | 0.7570 (2) | 0.14963 (19) | 0.0284 (8) | |
H6BA | 0.8248 | 0.7437 | 0.1092 | 0.034* | |
C7B | 0.7626 (6) | 0.7071 (2) | 0.1910 (2) | 0.0287 (8) | |
H7BA | 0.7475 | 0.6588 | 0.1788 | 0.034* | |
C8B | 0.6119 (6) | 0.5608 (2) | 0.37656 (18) | 0.0245 (8) | |
H8BA | 0.6279 | 0.5366 | 0.3398 | 0.029* | |
C9B | 0.5951 (6) | 0.6433 (2) | 0.44397 (18) | 0.0239 (7) | |
H9BA | 0.5976 | 0.6885 | 0.4630 | 0.029* | |
S1 | 1.3324 (3) | −0.03203 (7) | 0.28807 (6) | 0.0586 (5) | |
O1 | 1.1778 (13) | 0.0274 (4) | 0.2852 (4) | 0.062 (2) | 0.596 (6) |
O2 | 1.2506 (14) | −0.0945 (3) | 0.3149 (4) | 0.065 (2) | 0.596 (6) |
O3 | 1.3981 (19) | −0.0411 (4) | 0.2326 (3) | 0.069 (3) | 0.596 (6) |
C1 | 1.5056 (16) | 0.0014 (7) | 0.3392 (5) | 0.058 (3) | 0.596 (6) |
F1 | 1.6511 (13) | −0.0445 (5) | 0.3458 (5) | 0.094 (3) | 0.596 (6) |
F2 | 1.4509 (14) | 0.0130 (5) | 0.3937 (3) | 0.087 (3) | 0.596 (6) |
F3 | 1.5725 (14) | 0.0621 (5) | 0.3203 (5) | 0.087 (3) | 0.596 (6) |
O11 | 1.262 (2) | −0.0491 (9) | 0.2301 (5) | 0.071 (4) | 0.404 (6) |
O21 | 1.4708 (18) | 0.0317 (6) | 0.2896 (6) | 0.062 (3) | 0.404 (6) |
O31 | 1.4656 (17) | −0.0936 (5) | 0.3192 (6) | 0.058 (3) | 0.404 (6) |
C1X | 1.1826 (19) | −0.0160 (7) | 0.3373 (6) | 0.041 (3) | 0.404 (6) |
F11 | 1.2523 (18) | 0.0037 (7) | 0.3920 (4) | 0.080 (3) | 0.404 (6) |
F21 | 1.0627 (16) | 0.0326 (5) | 0.3141 (6) | 0.073 (3) | 0.404 (6) |
F31 | 1.0744 (16) | −0.0740 (5) | 0.3428 (5) | 0.066 (3) | 0.404 (6) |
N5 | 0.886 (5) | −0.1723 (17) | 0.4936 (14) | 0.203 (13) | 0.707 (19) |
C11 | 0.725 (2) | −0.1653 (8) | 0.4839 (6) | 0.088 (4) | 0.707 (19) |
C12 | 0.542 (3) | −0.1390 (9) | 0.4639 (7) | 0.118 (7) | 0.707 (19) |
H12A | 0.5430 | −0.1180 | 0.4235 | 0.178* | 0.707 (19) |
H12B | 0.5067 | −0.1028 | 0.4923 | 0.178* | 0.707 (19) |
H12C | 0.4502 | −0.1780 | 0.4620 | 0.178* | 0.707 (19) |
N51 | 0.851 (4) | −0.1958 (11) | 0.4984 (10) | 0.050 (5) | 0.221 (14) |
C15 | 0.898 (4) | −0.1590 (12) | 0.4707 (11) | 0.050 (5) | 0.221 (14) |
C16 | 0.981 (4) | −0.1069 (12) | 0.4267 (10) | 0.050 (5) | 0.221 (14) |
H16A | 0.9927 | −0.0597 | 0.4453 | 0.076* | 0.221 (14) |
H16B | 0.8960 | −0.1045 | 0.3887 | 0.076* | 0.221 (14) |
H16C | 1.1067 | −0.1236 | 0.4183 | 0.076* | 0.221 (14) |
N6 | 0.741 (3) | 0.0532 (10) | 0.4670 (10) | 0.087 (7) | 0.389 (14) |
C13 | 0.820 (4) | 0.0230 (13) | 0.4337 (15) | 0.100 (9) | 0.389 (14) |
C14 | 0.910 (6) | −0.018 (2) | 0.3853 (17) | 0.132 (13) | 0.389 (14) |
H14A | 1.0304 | −0.0387 | 0.4031 | 0.198* | 0.389 (14) |
H14B | 0.9342 | 0.0145 | 0.3524 | 0.198* | 0.389 (14) |
H14C | 0.8236 | −0.0556 | 0.3691 | 0.198* | 0.389 (14) |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Cu1 | 0.0321 (4) | 0.0181 (3) | 0.0225 (3) | −0.0003 (2) | 0.0037 (3) | −0.00226 (19) |
Br1A | 0.0266 (3) | 0.0274 (3) | 0.0259 (3) | 0.00227 (15) | 0.00233 (18) | −0.00753 (14) |
N1A | 0.0263 (17) | 0.0226 (16) | 0.0283 (16) | −0.0036 (13) | 0.0011 (13) | −0.0053 (13) |
N2A | 0.052 (2) | 0.0254 (17) | 0.0257 (17) | 0.0069 (16) | 0.0003 (16) | −0.0029 (14) |
N3A | 0.0296 (17) | 0.0237 (16) | 0.0275 (17) | 0.0019 (14) | −0.0011 (13) | −0.0093 (13) |
N4A | 0.0284 (17) | 0.0260 (17) | 0.0327 (18) | −0.0001 (14) | −0.0006 (14) | −0.0142 (14) |
C1A | 0.025 (2) | 0.028 (2) | 0.030 (2) | −0.0002 (16) | −0.0017 (16) | −0.0105 (16) |
C2A | 0.0229 (18) | 0.0256 (19) | 0.028 (2) | −0.0007 (15) | −0.0025 (15) | −0.0085 (15) |
C3A | 0.036 (2) | 0.026 (2) | 0.027 (2) | −0.0015 (17) | 0.0011 (17) | −0.0024 (16) |
C4A | 0.037 (2) | 0.0184 (17) | 0.030 (2) | 0.0000 (16) | 0.0031 (17) | −0.0072 (15) |
C5A | 0.0198 (18) | 0.030 (2) | 0.0254 (18) | −0.0005 (15) | −0.0025 (14) | −0.0071 (15) |
C6A | 0.035 (2) | 0.029 (2) | 0.0251 (19) | 0.0060 (17) | −0.0029 (16) | −0.0017 (16) |
C7A | 0.035 (2) | 0.025 (2) | 0.030 (2) | 0.0000 (17) | −0.0017 (17) | −0.0078 (16) |
C8A | 0.0247 (19) | 0.0263 (19) | 0.0273 (19) | −0.0015 (15) | 0.0033 (15) | −0.0040 (15) |
C9A | 0.053 (3) | 0.024 (2) | 0.033 (2) | 0.0101 (19) | 0.000 (2) | −0.0035 (17) |
Br1B | 0.0318 (3) | 0.0294 (3) | 0.0323 (3) | −0.00097 (16) | 0.00267 (19) | 0.01134 (16) |
N1B | 0.0281 (16) | 0.0205 (15) | 0.0205 (15) | −0.0003 (13) | 0.0044 (12) | −0.0009 (12) |
N2B | 0.0291 (17) | 0.0178 (14) | 0.0281 (17) | 0.0005 (13) | 0.0048 (14) | −0.0013 (13) |
N3B | 0.0256 (16) | 0.0172 (15) | 0.0219 (15) | 0.0014 (12) | 0.0009 (12) | 0.0029 (11) |
N4B | 0.0261 (17) | 0.0208 (15) | 0.0304 (17) | 0.0008 (13) | −0.0001 (13) | 0.0056 (13) |
C1B | 0.031 (2) | 0.0241 (18) | 0.0253 (19) | 0.0002 (16) | 0.0025 (15) | 0.0034 (15) |
C2B | 0.0226 (18) | 0.0220 (18) | 0.0282 (19) | 0.0026 (14) | 0.0003 (15) | 0.0052 (15) |
C3B | 0.036 (2) | 0.0210 (18) | 0.0280 (19) | 0.0030 (16) | 0.0017 (16) | 0.0008 (15) |
C4B | 0.039 (2) | 0.0206 (18) | 0.033 (2) | 0.0005 (17) | 0.0003 (18) | 0.0033 (16) |
C5B | 0.0201 (18) | 0.0277 (19) | 0.0277 (19) | 0.0014 (15) | −0.0026 (14) | 0.0062 (15) |
C6B | 0.033 (2) | 0.026 (2) | 0.0256 (19) | 0.0015 (16) | 0.0026 (16) | 0.0061 (15) |
C7B | 0.034 (2) | 0.0216 (19) | 0.030 (2) | −0.0017 (16) | 0.0008 (16) | −0.0002 (15) |
C8B | 0.032 (2) | 0.0200 (18) | 0.0207 (17) | 0.0003 (15) | 0.0009 (15) | 0.0006 (14) |
C9B | 0.0249 (18) | 0.0203 (17) | 0.0263 (19) | 0.0005 (15) | 0.0026 (15) | 0.0014 (14) |
S1 | 0.1160 (14) | 0.0259 (6) | 0.0341 (6) | −0.0027 (7) | 0.0090 (7) | 0.0030 (5) |
O1 | 0.060 (5) | 0.036 (3) | 0.087 (6) | 0.006 (3) | −0.009 (4) | 0.019 (4) |
O2 | 0.112 (7) | 0.023 (3) | 0.062 (5) | −0.003 (4) | 0.013 (4) | 0.010 (3) |
O3 | 0.128 (9) | 0.049 (4) | 0.029 (3) | 0.022 (5) | 0.008 (5) | 0.004 (3) |
C1 | 0.050 (6) | 0.077 (7) | 0.047 (5) | 0.014 (5) | 0.004 (4) | 0.003 (5) |
F1 | 0.077 (5) | 0.100 (7) | 0.106 (7) | 0.045 (5) | 0.015 (5) | 0.023 (5) |
F2 | 0.102 (6) | 0.108 (7) | 0.049 (4) | 0.001 (5) | 0.005 (4) | −0.020 (4) |
F3 | 0.088 (6) | 0.069 (5) | 0.104 (7) | −0.023 (4) | 0.014 (5) | −0.005 (4) |
O11 | 0.063 (8) | 0.113 (12) | 0.036 (6) | 0.006 (8) | 0.000 (6) | −0.006 (6) |
O21 | 0.061 (7) | 0.041 (6) | 0.085 (9) | 0.004 (5) | 0.004 (6) | 0.019 (6) |
O31 | 0.071 (7) | 0.036 (5) | 0.069 (7) | 0.019 (5) | 0.021 (5) | 0.010 (5) |
C1X | 0.043 (7) | 0.040 (6) | 0.040 (6) | 0.010 (5) | 0.003 (5) | 0.000 (5) |
F11 | 0.097 (9) | 0.099 (9) | 0.043 (5) | 0.012 (7) | 0.007 (5) | −0.019 (5) |
F21 | 0.057 (6) | 0.048 (5) | 0.113 (9) | 0.021 (5) | 0.008 (6) | 0.021 (5) |
F31 | 0.071 (6) | 0.046 (5) | 0.084 (7) | −0.003 (4) | 0.029 (5) | 0.010 (4) |
N5 | 0.203 (16) | 0.208 (16) | 0.199 (16) | 0.011 (10) | 0.020 (10) | −0.023 (9) |
C11 | 0.111 (8) | 0.073 (7) | 0.077 (6) | 0.003 (6) | −0.008 (6) | 0.010 (5) |
C12 | 0.162 (16) | 0.099 (11) | 0.089 (10) | −0.051 (11) | −0.009 (10) | 0.047 (9) |
N51 | 0.062 (7) | 0.044 (6) | 0.044 (6) | 0.002 (5) | 0.002 (5) | 0.003 (4) |
C15 | 0.062 (7) | 0.044 (6) | 0.044 (6) | 0.002 (5) | 0.002 (5) | 0.003 (4) |
C16 | 0.062 (7) | 0.044 (6) | 0.044 (6) | 0.002 (5) | 0.002 (5) | 0.003 (4) |
N6 | 0.108 (16) | 0.063 (10) | 0.092 (14) | 0.023 (10) | 0.026 (12) | −0.008 (10) |
C13 | 0.12 (2) | 0.068 (14) | 0.12 (2) | 0.017 (14) | 0.048 (18) | 0.035 (14) |
C14 | 0.131 (15) | 0.135 (15) | 0.132 (15) | 0.000 (10) | 0.026 (10) | −0.002 (10) |
Geometric parameters (Å, º) top
Cu1—N1B | 1.944 (3) | C4B—H4BA | 0.9500 |
Cu1—N1A | 1.946 (4) | C5B—C6B | 1.383 (6) |
Cu1—N2Bi | 2.022 (4) | C6B—C7B | 1.374 (6) |
Br1A—C5A | 1.911 (4) | C6B—H6BA | 0.9500 |
N1A—C8A | 1.313 (5) | C7B—H7BA | 0.9500 |
N1A—N2A | 1.396 (5) | C8B—H8BA | 0.9500 |
N2A—C9A | 1.303 (6) | C9B—H9BA | 0.9500 |
N3A—C8A | 1.358 (5) | S1—O11 | 1.364 (12) |
N3A—C9A | 1.363 (6) | S1—O3 | 1.372 (8) |
N3A—N4A | 1.396 (5) | S1—O2 | 1.466 (7) |
N4A—C1A | 1.275 (6) | S1—O21 | 1.546 (12) |
C1A—C2A | 1.471 (5) | S1—O1 | 1.560 (8) |
C1A—H1AA | 0.9500 | S1—O31 | 1.601 (10) |
C2A—C7A | 1.388 (6) | S1—C1X | 1.630 (13) |
C2A—C3A | 1.403 (6) | S1—C1 | 1.695 (12) |
C3A—C4A | 1.380 (6) | C1—F3 | 1.323 (15) |
C3A—H3AA | 0.9500 | C1—F2 | 1.326 (13) |
C4A—C5A | 1.381 (6) | C1—F1 | 1.339 (13) |
C4A—H4AA | 0.9500 | C1X—F11 | 1.312 (16) |
C5A—C6A | 1.377 (6) | C1X—F21 | 1.314 (15) |
C6A—C7A | 1.397 (6) | C1X—F31 | 1.347 (17) |
C6A—H6AA | 0.9500 | N5—N51 | 0.52 (4) |
C7A—H7AA | 0.9500 | N5—C15 | 0.58 (4) |
C8A—H8AA | 0.9500 | N5—C11 | 1.14 (3) |
C9A—H9AA | 0.9500 | C11—N51 | 1.08 (3) |
Br1B—C5B | 1.911 (4) | C11—C15 | 1.29 (3) |
N1B—C8B | 1.320 (5) | C11—C12 | 1.41 (2) |
N1B—N2B | 1.399 (5) | C12—H12A | 0.9800 |
N2B—C9B | 1.294 (5) | C12—H12B | 0.9800 |
N2B—Cu1i | 2.022 (4) | C12—H12C | 0.9800 |
N3B—C8B | 1.349 (5) | N51—C15 | 1.0045 (18) |
N3B—C9B | 1.370 (5) | C15—C16 | 1.5438 (19) |
N3B—N4B | 1.396 (5) | C16—H16A | 0.9800 |
N4B—C1B | 1.286 (5) | C16—H16B | 0.9800 |
C1B—C2B | 1.460 (5) | C16—H16C | 0.9800 |
C1B—H1BA | 0.9500 | N6—C13 | 1.12 (3) |
C2B—C7B | 1.399 (6) | C13—C14 | 1.52 (5) |
C2B—C3B | 1.406 (6) | C14—H14A | 0.9800 |
C3B—C4B | 1.375 (6) | C14—H14B | 0.9800 |
C3B—H3BA | 0.9500 | C14—H14C | 0.9800 |
C4B—C5B | 1.385 (6) | | |
| | | |
N1B—Cu1—N1A | 134.07 (14) | C2B—C7B—H7BA | 119.5 |
N1B—Cu1—N2Bi | 114.52 (14) | N1B—C8B—N3B | 109.6 (3) |
N1A—Cu1—N2Bi | 110.86 (15) | N1B—C8B—H8BA | 125.2 |
C8A—N1A—N2A | 109.1 (3) | N3B—C8B—H8BA | 125.2 |
C8A—N1A—Cu1 | 128.8 (3) | N2B—C9B—N3B | 110.4 (3) |
N2A—N1A—Cu1 | 122.1 (3) | N2B—C9B—H9BA | 124.8 |
C9A—N2A—N1A | 105.4 (4) | N3B—C9B—H9BA | 124.8 |
C8A—N3A—C9A | 105.9 (3) | O3—S1—O2 | 116.8 (5) |
C8A—N3A—N4A | 133.1 (4) | O11—S1—O21 | 111.6 (9) |
C9A—N3A—N4A | 120.9 (4) | O3—S1—O1 | 111.0 (5) |
C1A—N4A—N3A | 116.1 (4) | O2—S1—O1 | 106.6 (5) |
N4A—C1A—C2A | 118.7 (4) | O11—S1—O31 | 111.8 (8) |
N4A—C1A—H1AA | 120.6 | O21—S1—O31 | 102.3 (6) |
C2A—C1A—H1AA | 120.6 | O11—S1—C1X | 118.5 (8) |
C7A—C2A—C3A | 120.3 (4) | O21—S1—C1X | 107.3 (7) |
C7A—C2A—C1A | 118.8 (4) | O31—S1—C1X | 103.9 (6) |
C3A—C2A—C1A | 121.0 (4) | O3—S1—C1 | 110.8 (7) |
C4A—C3A—C2A | 119.5 (4) | O2—S1—C1 | 108.4 (5) |
C4A—C3A—H3AA | 120.3 | O1—S1—C1 | 102.2 (5) |
C2A—C3A—H3AA | 120.3 | F3—C1—F2 | 107.2 (11) |
C3A—C4A—C5A | 119.0 (4) | F3—C1—F1 | 107.2 (10) |
C3A—C4A—H4AA | 120.5 | F2—C1—F1 | 107.7 (9) |
C5A—C4A—H4AA | 120.5 | F3—C1—S1 | 111.5 (8) |
C6A—C5A—C4A | 123.1 (4) | F2—C1—S1 | 114.1 (9) |
C6A—C5A—Br1A | 118.3 (3) | F1—C1—S1 | 108.8 (9) |
C4A—C5A—Br1A | 118.5 (3) | F11—C1X—F21 | 109.0 (12) |
C5A—C6A—C7A | 117.7 (4) | F11—C1X—F31 | 107.7 (12) |
C5A—C6A—H6AA | 121.2 | F21—C1X—F31 | 104.7 (11) |
C7A—C6A—H6AA | 121.2 | F11—C1X—S1 | 117.8 (11) |
C2A—C7A—C6A | 120.4 (4) | F21—C1X—S1 | 107.8 (10) |
C2A—C7A—H7AA | 119.8 | F31—C1X—S1 | 109.2 (9) |
C6A—C7A—H7AA | 119.8 | N51—N5—C15 | 131 (9) |
N1A—C8A—N3A | 108.4 (4) | N51—N5—C11 | 70 (6) |
N1A—C8A—H8AA | 125.8 | C15—N5—C11 | 91 (6) |
N3A—C8A—H8AA | 125.8 | N51—C11—N5 | 27.1 (19) |
N2A—C9A—N3A | 111.2 (4) | N51—C11—C15 | 49.3 (13) |
N2A—C9A—H9AA | 124.4 | N5—C11—C15 | 26.7 (19) |
N3A—C9A—H9AA | 124.4 | N51—C11—C12 | 168 (2) |
C8B—N1B—N2B | 107.3 (3) | N5—C11—C12 | 164 (2) |
C8B—N1B—Cu1 | 131.8 (3) | C15—C11—C12 | 138.8 (15) |
N2B—N1B—Cu1 | 120.8 (3) | C11—C12—H12A | 109.5 |
C9B—N2B—N1B | 106.9 (3) | C11—C12—H12B | 109.5 |
C9B—N2B—Cu1i | 128.7 (3) | H12A—C12—H12B | 109.5 |
N1B—N2B—Cu1i | 123.7 (3) | C11—C12—H12C | 109.5 |
C8B—N3B—C9B | 105.7 (3) | H12A—C12—H12C | 109.5 |
C8B—N3B—N4B | 133.6 (3) | H12B—C12—H12C | 109.5 |
C9B—N3B—N4B | 120.7 (3) | N5—N51—C15 | 26 (5) |
C1B—N4B—N3B | 115.2 (3) | N5—N51—C11 | 83 (6) |
N4B—C1B—C2B | 119.3 (4) | C15—N51—C11 | 76 (2) |
N4B—C1B—H1BA | 120.4 | N5—C15—N51 | 23 (5) |
C2B—C1B—H1BA | 120.4 | N5—C15—C11 | 62 (5) |
C7B—C2B—C3B | 118.7 (4) | N51—C15—C11 | 54.4 (17) |
C7B—C2B—C1B | 118.8 (4) | N5—C15—C16 | 158 (6) |
C3B—C2B—C1B | 122.5 (4) | N51—C15—C16 | 175 (3) |
C4B—C3B—C2B | 120.8 (4) | C11—C15—C16 | 130 (2) |
C4B—C3B—H3BA | 119.6 | C15—C16—H16A | 109.5 |
C2B—C3B—H3BA | 119.6 | C15—C16—H16B | 109.5 |
C3B—C4B—C5B | 118.5 (4) | H16A—C16—H16B | 109.5 |
C3B—C4B—H4BA | 120.8 | C15—C16—H16C | 109.5 |
C5B—C4B—H4BA | 120.8 | H16A—C16—H16C | 109.5 |
C6B—C5B—C4B | 122.5 (4) | H16B—C16—H16C | 109.5 |
C6B—C5B—Br1B | 119.0 (3) | N6—C13—C14 | 175 (4) |
C4B—C5B—Br1B | 118.5 (3) | C13—C14—H14A | 109.5 |
C7B—C6B—C5B | 118.5 (4) | C13—C14—H14B | 109.5 |
C7B—C6B—H6BA | 120.8 | H14A—C14—H14B | 109.5 |
C5B—C6B—H6BA | 120.8 | C13—C14—H14C | 109.5 |
C6B—C7B—C2B | 121.0 (4) | H14A—C14—H14C | 109.5 |
C6B—C7B—H7BA | 119.5 | H14B—C14—H14C | 109.5 |
| | | |
C8A—N1A—N2A—C9A | 0.0 (5) | N4B—N3B—C8B—N1B | −179.3 (4) |
Cu1—N1A—N2A—C9A | −179.0 (3) | N1B—N2B—C9B—N3B | 0.0 (5) |
C8A—N3A—N4A—C1A | 1.3 (7) | Cu1i—N2B—C9B—N3B | −170.9 (3) |
C9A—N3A—N4A—C1A | 178.5 (4) | C8B—N3B—C9B—N2B | 0.0 (5) |
N3A—N4A—C1A—C2A | −179.2 (3) | N4B—N3B—C9B—N2B | 179.4 (3) |
N4A—C1A—C2A—C7A | −179.6 (4) | O3—S1—C1—F3 | 57.0 (10) |
N4A—C1A—C2A—C3A | 0.5 (6) | O2—S1—C1—F3 | −173.6 (8) |
C7A—C2A—C3A—C4A | −0.7 (7) | O1—S1—C1—F3 | −61.3 (9) |
C1A—C2A—C3A—C4A | 179.2 (4) | O3—S1—C1—F2 | 178.7 (9) |
C2A—C3A—C4A—C5A | −0.2 (7) | O2—S1—C1—F2 | −52.0 (11) |
C3A—C4A—C5A—C6A | 1.3 (7) | O1—S1—C1—F2 | 60.4 (10) |
C3A—C4A—C5A—Br1A | −179.6 (3) | O3—S1—C1—F1 | −61.0 (9) |
C4A—C5A—C6A—C7A | −1.4 (7) | O2—S1—C1—F1 | 68.4 (9) |
Br1A—C5A—C6A—C7A | 179.5 (3) | O1—S1—C1—F1 | −179.3 (8) |
C3A—C2A—C7A—C6A | 0.5 (7) | O11—S1—C1X—F11 | −176.7 (13) |
C1A—C2A—C7A—C6A | −179.3 (4) | O21—S1—C1X—F11 | −49.3 (13) |
C5A—C6A—C7A—C2A | 0.5 (7) | O31—S1—C1X—F11 | 58.6 (13) |
N2A—N1A—C8A—N3A | −0.1 (5) | O11—S1—C1X—F21 | −53.1 (14) |
Cu1—N1A—C8A—N3A | 178.8 (3) | O21—S1—C1X—F21 | 74.4 (11) |
C9A—N3A—C8A—N1A | 0.1 (5) | O31—S1—C1X—F21 | −177.7 (10) |
N4A—N3A—C8A—N1A | 177.6 (4) | O11—S1—C1X—F31 | 60.1 (13) |
N1A—N2A—C9A—N3A | 0.0 (6) | O21—S1—C1X—F31 | −172.5 (9) |
C8A—N3A—C9A—N2A | −0.1 (6) | O31—S1—C1X—F31 | −64.6 (11) |
N4A—N3A—C9A—N2A | −178.0 (4) | C15—N5—C11—N51 | 134 (9) |
C8B—N1B—N2B—C9B | 0.0 (5) | N51—N5—C11—C15 | −134 (9) |
Cu1—N1B—N2B—C9B | 176.5 (3) | N51—N5—C11—C12 | −167 (7) |
C8B—N1B—N2B—Cu1i | 171.5 (3) | C15—N5—C11—C12 | −33 (12) |
Cu1—N1B—N2B—Cu1i | −12.0 (4) | C11—N5—N51—C15 | 73 (12) |
C8B—N3B—N4B—C1B | 1.5 (6) | C15—N5—N51—C11 | −73 (12) |
C9B—N3B—N4B—C1B | −177.8 (4) | C15—C11—N51—N5 | 25 (5) |
N3B—N4B—C1B—C2B | −179.9 (3) | C12—C11—N51—N5 | 163 (8) |
N4B—C1B—C2B—C7B | −179.5 (4) | N5—C11—N51—C15 | −25 (5) |
N4B—C1B—C2B—C3B | 1.1 (6) | C12—C11—N51—C15 | 138 (9) |
C7B—C2B—C3B—C4B | −0.4 (6) | C11—N5—C15—N51 | −64 (12) |
C1B—C2B—C3B—C4B | 179.0 (4) | N51—N5—C15—C11 | 64 (12) |
C2B—C3B—C4B—C5B | 0.2 (7) | N51—N5—C15—C16 | −168 (8) |
C3B—C4B—C5B—C6B | −0.2 (7) | C11—N5—C15—C16 | 128 (15) |
C3B—C4B—C5B—Br1B | 178.8 (3) | C11—N51—C15—N5 | 103 (14) |
C4B—C5B—C6B—C7B | 0.4 (7) | N5—N51—C15—C11 | −103 (14) |
Br1B—C5B—C6B—C7B | −178.6 (3) | N51—C11—C15—N5 | −25 (5) |
C5B—C6B—C7B—C2B | −0.6 (7) | C12—C11—C15—N5 | 167 (5) |
C3B—C2B—C7B—C6B | 0.6 (6) | N5—C11—C15—N51 | 25 (5) |
C1B—C2B—C7B—C6B | −178.9 (4) | C12—C11—C15—N51 | −168 (3) |
N2B—N1B—C8B—N3B | 0.0 (5) | N51—C11—C15—C16 | 177 (4) |
Cu1—N1B—C8B—N3B | −176.0 (3) | N5—C11—C15—C16 | −158 (7) |
C9B—N3B—C8B—N1B | 0.0 (5) | C12—C11—C15—C16 | 9 (5) |
Symmetry code: (i) −x+1, −y+1, −z+1. |
bis(µ-4-(E)-(4-bromobenzylidene)
amino-4H-1,2,4-triazole)-bis((E)-4-(bromobenzylidene)amino-4H-1,2,4-triazole)
-di-copper(i)di-trifluoromethanosulfonate acetonitrile solvate (1a)
top
Crystal data top
C36H28N16Br4Cu2·2CF3SO3·1.07CH3CN | F(000) = 1447 |
Mr = 1473.52 | Dx = 1.860 Mg m−3 |
Monoclinic, P21/c | Cu Kα radiation, λ = 1.54184 Å |
a = 7.073 (4) Å | Cell parameters from 3564 reflections |
b = 19.203 (1) Å | θ = 3.2–52.2° |
c = 19.405 (1) Å | µ = 6.04 mm−1 |
β = 93.20 (4)° | T = 100 K |
V = 2631.5 (15) Å3 | Block, colorless |
Z = 2 | 0.07 × 0.04 × 0.04 mm |
Data collection top
Rigaku (Cu) X-ray Source diffractometer | 4961 independent reflections |
Radiation source: Rotating-anode X-ray tube | 3610 reflections with I > 2σ(I) |
Detector resolution: 10.000 pixels mm-1 | Rint = 0.046 |
ω scans | θmax = 71.8°, θmin = 3.2° |
Absorption correction: gaussian CrysAlisPro 1.171.41.80a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm. | h = −8→8 |
Tmin = 0.762, Tmax = 0.885 | k = −22→23 |
17484 measured reflections | l = −23→23 |
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)] = 0.129 | Hydrogen site location: mixed |
wR(F2) = 0.310 | H-atom parameters constrained |
S = 1.17 | w = 1/[σ2(Fo2) + (0.111P)2 + 24.420P] where P = (Fo2 + 2Fc2)/3 |
4961 reflections | (Δ/σ)max = 0.002 |
405 parameters | Δρmax = 1.45 e Å−3 |
92 restraints | Δρmin = −0.66 e Å−3 |
Special details top
Geometry. All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | Occ. (<1) |
Cu1 | 0.5516 (3) | 0.58014 (9) | 0.45715 (10) | 0.0599 (6) | |
Br1A | 0.9187 (2) | 1.05131 (8) | 0.08501 (9) | 0.0725 (5) | |
N1A | 0.6045 (14) | 0.6759 (5) | 0.4375 (6) | 0.056 (3) | |
N2A | 0.5768 (15) | 0.7279 (5) | 0.4873 (6) | 0.062 (3) | |
N3A | 0.6714 (14) | 0.7779 (6) | 0.3940 (7) | 0.069 (3) | |
N4A | 0.7168 (16) | 0.8345 (7) | 0.3506 (8) | 0.078 (4) | |
C1A | 0.763 (2) | 0.8175 (9) | 0.2941 (10) | 0.080 (5) | |
H1AA | 0.7711 | 0.7699 | 0.2813 | 0.097* | |
C2A | 0.8075 (19) | 0.8772 (8) | 0.2433 (11) | 0.078 (5) | |
C3A | 0.808 (2) | 0.9456 (11) | 0.2669 (9) | 0.088 (5) | |
H3AA | 0.7837 | 0.9559 | 0.3135 | 0.106* | |
C4A | 0.846 (2) | 1.0012 (10) | 0.2183 (9) | 0.083 (5) | |
H4A | 0.8484 | 1.0488 | 0.2316 | 0.100* | |
C5A | 0.8775 (18) | 0.9808 (9) | 0.1530 (9) | 0.076 (5) | |
C6A | 0.882 (2) | 0.9133 (9) | 0.1340 (10) | 0.082 (5) | |
H6AA | 0.9132 | 0.9023 | 0.0883 | 0.099* | |
C7A | 0.8445 (19) | 0.8601 (9) | 0.1782 (10) | 0.082 (5) | |
H7AA | 0.8444 | 0.8129 | 0.1635 | 0.098* | |
C8A | 0.6615 (17) | 0.7078 (7) | 0.3826 (8) | 0.064 (4) | |
H8AA | 0.6915 | 0.6853 | 0.3409 | 0.077* | |
C9A | 0.6181 (19) | 0.7868 (7) | 0.4588 (8) | 0.066 (4) | |
H9AA | 0.6115 | 0.8307 | 0.4811 | 0.079* | |
Br1B | 0.9299 (2) | 0.22840 (11) | −0.02026 (10) | 0.0948 (7) | |
N1B | 0.5781 (14) | 0.4891 (5) | 0.4137 (6) | 0.057 (3) | |
N2B | 0.5397 (14) | 0.4284 (6) | 0.4471 (6) | 0.060 (3) | |
N3B | 0.6283 (14) | 0.4049 (5) | 0.3423 (6) | 0.060 (3) | |
N4B | 0.6756 (14) | 0.3615 (6) | 0.2885 (6) | 0.062 (3) | |
C1B | 0.7079 (17) | 0.3923 (8) | 0.2330 (8) | 0.063 (3) | |
H1BA | 0.6979 | 0.4416 | 0.2311 | 0.076* | |
C2B | 0.7605 (17) | 0.3544 (7) | 0.1713 (8) | 0.063 (3) | |
C3B | 0.7841 (19) | 0.2800 (7) | 0.1754 (8) | 0.067 (4) | |
H3BA | 0.7660 | 0.2567 | 0.2177 | 0.080* | |
C4B | 0.832 (2) | 0.2426 (10) | 0.1195 (9) | 0.079 (4) | |
H4BA | 0.8454 | 0.1934 | 0.1217 | 0.095* | |
C5B | 0.8599 (19) | 0.2784 (8) | 0.0595 (9) | 0.076 (4) | |
C6B | 0.845 (2) | 0.3509 (9) | 0.0524 (8) | 0.075 (4) | |
H6BA | 0.8674 | 0.3740 | 0.0103 | 0.090* | |
C7B | 0.7930 (19) | 0.3874 (8) | 0.1116 (8) | 0.072 (4) | |
H7BA | 0.7807 | 0.4366 | 0.1094 | 0.087* | |
C8B | 0.6288 (15) | 0.4754 (7) | 0.3523 (8) | 0.061 (3) | |
H8BA | 0.6613 | 0.5090 | 0.3191 | 0.073* | |
C9B | 0.5767 (16) | 0.3776 (7) | 0.4017 (7) | 0.058 (3) | |
H9BA | 0.5673 | 0.3291 | 0.4107 | 0.069* | |
C10 | 0.517 (6) | 0.6381 (18) | 0.1649 (13) | 0.209 (15) | |
S1 | 0.7289 (11) | 0.6173 (3) | 0.1901 (4) | 0.131 (2) | |
O1 | 0.845 (6) | 0.691 (2) | 0.177 (2) | 0.200 (16) | 0.588 (19) |
O2 | 0.733 (3) | 0.6000 (10) | 0.2586 (10) | 0.091 (7) | 0.588 (19) |
O3 | 0.848 (5) | 0.5757 (18) | 0.1428 (17) | 0.154 (12) | 0.588 (19) |
O11 | 0.798 (5) | 0.624 (2) | 0.110 (2) | 0.127 (13) | 0.412 (19) |
O21 | 0.850 (7) | 0.670 (3) | 0.237 (3) | 0.160 (17) | 0.412 (19) |
O31 | 0.645 (6) | 0.557 (2) | 0.182 (2) | 0.133 (14) | 0.412 (19) |
F2 | 0.390 (6) | 0.621 (2) | 0.125 (2) | 0.227 (16) | 0.588 (19) |
F3 | 0.575 (8) | 0.712 (2) | 0.165 (3) | 0.26 (2) | 0.588 (19) |
F1 | 0.390 (3) | 0.6585 (15) | 0.2171 (12) | 0.146 (9) | 0.588 (19) |
F21 | 0.455 (8) | 0.566 (2) | 0.170 (2) | 0.195 (19) | 0.412 (19) |
F11 | 0.470 (8) | 0.7060 (19) | 0.191 (3) | 0.175 (17) | 0.412 (19) |
F31 | 0.476 (5) | 0.6603 (17) | 0.0943 (15) | 0.121 (11) | 0.412 (19) |
N5 | 1.379 (5) | 0.466 (2) | 0.024 (2) | 0.148 (13) | 0.54 (3) |
C11 | 1.256 (5) | 0.457 (3) | −0.001 (3) | 0.148 (13) | 0.54 (3) |
C12 | 1.050 (5) | 0.464 (2) | −0.032 (3) | 0.148 (13) | 0.54 (3) |
H12A | 0.9812 | 0.4831 | 0.0086 | 0.221* | 0.5401 |
H12B | 1.0140 | 0.4250 | −0.0487 | 0.221* | 0.5401 |
H12C | 1.0535 | 0.5052 | −0.0650 | 0.221* | 0.5401 |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Cu1 | 0.0527 (11) | 0.0494 (10) | 0.0775 (13) | 0.0026 (8) | 0.0009 (9) | 0.0047 (9) |
Br1A | 0.0605 (9) | 0.0704 (10) | 0.0872 (11) | 0.0088 (7) | 0.0102 (7) | 0.0195 (8) |
N1A | 0.050 (6) | 0.051 (6) | 0.067 (7) | −0.006 (5) | 0.006 (5) | 0.005 (5) |
N2A | 0.056 (6) | 0.050 (6) | 0.082 (8) | 0.002 (5) | 0.009 (5) | 0.007 (6) |
N3A | 0.044 (6) | 0.047 (6) | 0.114 (10) | 0.002 (5) | −0.009 (6) | 0.023 (6) |
N4A | 0.048 (7) | 0.074 (8) | 0.113 (11) | 0.010 (6) | 0.006 (7) | 0.005 (8) |
C1A | 0.052 (8) | 0.075 (10) | 0.111 (14) | 0.012 (7) | −0.021 (9) | −0.013 (10) |
C2A | 0.046 (8) | 0.064 (9) | 0.123 (15) | 0.008 (7) | −0.008 (8) | 0.008 (10) |
C3A | 0.054 (9) | 0.133 (16) | 0.077 (11) | 0.010 (9) | 0.003 (7) | 0.002 (11) |
C4A | 0.069 (10) | 0.086 (11) | 0.094 (13) | 0.011 (8) | 0.001 (9) | 0.021 (10) |
C5A | 0.046 (8) | 0.090 (12) | 0.092 (12) | 0.003 (7) | −0.002 (7) | 0.053 (10) |
C6A | 0.065 (9) | 0.079 (11) | 0.103 (12) | 0.008 (8) | 0.001 (8) | 0.039 (10) |
C7A | 0.049 (8) | 0.085 (11) | 0.110 (14) | 0.004 (8) | −0.007 (8) | 0.006 (10) |
C8A | 0.041 (7) | 0.065 (9) | 0.086 (10) | 0.000 (6) | −0.004 (6) | −0.002 (7) |
C9A | 0.059 (8) | 0.059 (8) | 0.082 (10) | 0.002 (6) | 0.020 (7) | −0.002 (7) |
Br1B | 0.0571 (9) | 0.1145 (15) | 0.1133 (15) | −0.0090 (9) | 0.0092 (9) | −0.0490 (12) |
N1B | 0.045 (5) | 0.052 (6) | 0.075 (7) | 0.009 (5) | 0.000 (5) | −0.002 (6) |
N2B | 0.043 (6) | 0.060 (7) | 0.075 (8) | 0.006 (5) | −0.011 (5) | 0.005 (6) |
N3B | 0.043 (6) | 0.050 (6) | 0.086 (8) | −0.006 (5) | −0.009 (5) | −0.002 (6) |
N4B | 0.045 (6) | 0.071 (7) | 0.069 (8) | 0.004 (5) | 0.005 (5) | −0.014 (6) |
C1B | 0.039 (7) | 0.065 (8) | 0.085 (10) | 0.009 (6) | −0.004 (6) | −0.011 (8) |
C2B | 0.041 (7) | 0.068 (9) | 0.079 (10) | −0.013 (6) | 0.000 (6) | −0.001 (8) |
C3B | 0.059 (8) | 0.057 (8) | 0.085 (10) | −0.005 (6) | 0.009 (7) | −0.001 (7) |
C4B | 0.048 (8) | 0.088 (11) | 0.102 (13) | −0.006 (7) | 0.005 (8) | −0.006 (10) |
C5B | 0.047 (8) | 0.069 (9) | 0.111 (13) | −0.001 (7) | 0.000 (8) | −0.026 (9) |
C6B | 0.065 (9) | 0.098 (12) | 0.062 (9) | 0.003 (8) | 0.007 (7) | −0.012 (8) |
C7B | 0.058 (8) | 0.063 (9) | 0.095 (12) | −0.006 (7) | −0.005 (8) | −0.014 (8) |
C8B | 0.027 (6) | 0.073 (9) | 0.083 (10) | −0.003 (5) | −0.003 (6) | −0.002 (7) |
C9B | 0.045 (7) | 0.059 (8) | 0.067 (9) | 0.008 (6) | −0.008 (6) | −0.001 (7) |
C10 | 0.211 (17) | 0.208 (18) | 0.208 (17) | −0.003 (10) | 0.012 (10) | 0.001 (10) |
S1 | 0.155 (5) | 0.094 (4) | 0.145 (5) | 0.027 (4) | 0.021 (4) | 0.014 (4) |
O1 | 0.208 (18) | 0.193 (18) | 0.199 (18) | −0.010 (10) | 0.016 (10) | 0.003 (10) |
O2 | 0.103 (10) | 0.087 (9) | 0.085 (10) | −0.002 (7) | 0.019 (7) | 0.029 (7) |
O3 | 0.166 (14) | 0.149 (14) | 0.148 (14) | 0.007 (9) | 0.014 (9) | −0.026 (9) |
O11 | 0.128 (15) | 0.130 (16) | 0.124 (15) | 0.001 (10) | 0.012 (9) | −0.008 (10) |
O21 | 0.159 (19) | 0.161 (19) | 0.159 (19) | 0.002 (10) | 0.001 (10) | −0.009 (10) |
O31 | 0.134 (16) | 0.129 (17) | 0.138 (16) | 0.007 (10) | 0.014 (10) | −0.006 (10) |
F2 | 0.222 (18) | 0.229 (18) | 0.227 (18) | 0.001 (10) | −0.002 (10) | −0.004 (10) |
F3 | 0.27 (2) | 0.26 (2) | 0.26 (2) | −0.001 (10) | 0.019 (10) | −0.002 (10) |
F1 | 0.145 (12) | 0.142 (12) | 0.151 (12) | 0.021 (9) | 0.014 (9) | −0.005 (9) |
F21 | 0.20 (2) | 0.19 (2) | 0.19 (2) | −0.015 (10) | 0.015 (10) | 0.005 (10) |
F11 | 0.172 (19) | 0.174 (19) | 0.178 (19) | 0.004 (10) | 0.011 (10) | −0.009 (10) |
F31 | 0.131 (13) | 0.125 (13) | 0.107 (13) | 0.001 (9) | −0.001 (9) | 0.009 (9) |
N5 | 0.11 (2) | 0.13 (2) | 0.20 (3) | −0.02 (2) | 0.02 (2) | 0.038 (19) |
C11 | 0.11 (2) | 0.13 (2) | 0.20 (3) | −0.02 (2) | 0.02 (2) | 0.038 (19) |
C12 | 0.11 (2) | 0.13 (2) | 0.20 (3) | −0.02 (2) | 0.02 (2) | 0.038 (19) |
Geometric parameters (Å, º) top
Cu1—N1A | 1.919 (10) | C1B—H1BA | 0.9500 |
Cu1—N1B | 1.955 (11) | C2B—C7B | 1.35 (2) |
Cu1—N2Bi | 2.007 (12) | C2B—C3B | 1.440 (19) |
Br1A—C5A | 1.925 (13) | C3B—C4B | 1.36 (2) |
N1A—C8A | 1.312 (17) | C3B—H3BA | 0.9500 |
N1A—N2A | 1.410 (15) | C4B—C5B | 1.38 (2) |
N2A—C9A | 1.299 (17) | C4B—H4BA | 0.9500 |
N3A—C9A | 1.343 (18) | C5B—C6B | 1.40 (2) |
N3A—C8A | 1.366 (17) | C6B—C7B | 1.41 (2) |
N3A—N4A | 1.423 (17) | C6B—H6BA | 0.9500 |
N4A—C1A | 1.21 (2) | C7B—H7BA | 0.9500 |
C1A—C2A | 1.56 (2) | C8B—H8BA | 0.9500 |
C1A—H1AA | 0.9500 | C9B—H9BA | 0.9500 |
C2A—C7A | 1.34 (2) | C10—F2 | 1.20 (5) |
C2A—C3A | 1.39 (2) | C10—F11 | 1.45 (2) |
C3A—C4A | 1.46 (2) | C10—F1 | 1.45 (2) |
C3A—H3AA | 0.9500 | C10—F31 | 1.45 (2) |
C4A—C5A | 1.36 (2) | C10—F21 | 1.45 (2) |
C4A—H4A | 0.9500 | C10—F3 | 1.48 (6) |
C5A—C6A | 1.35 (2) | C10—S1 | 1.60 (4) |
C6A—C7A | 1.37 (2) | C10—O31 | 1.82 (6) |
C6A—H6AA | 0.9500 | S1—O31 | 1.31 (4) |
C7A—H7AA | 0.9500 | S1—O2 | 1.369 (19) |
C8A—H8AA | 0.9500 | S1—O3 | 1.51 (3) |
C9A—H9AA | 0.9500 | S1—O21 | 1.58 (5) |
Br1B—C5B | 1.909 (16) | S1—O1 | 1.66 (4) |
N1B—C8B | 1.290 (16) | S1—O11 | 1.66 (4) |
N1B—N2B | 1.370 (15) | S1—F3 | 2.17 (5) |
N2B—C9B | 1.350 (16) | O31—F21 | 1.36 (6) |
N2B—Cu1i | 2.007 (12) | N5—C11 | 0.992 (10) |
N3B—C9B | 1.337 (16) | C11—C12 | 1.550 (10) |
N3B—C8B | 1.366 (17) | C12—H12A | 1.0156 |
N3B—N4B | 1.391 (15) | C12—H12B | 0.8440 |
N4B—C1B | 1.261 (17) | C12—H12C | 1.0276 |
C1B—C2B | 1.47 (2) | | |
| | | |
N1A—Cu1—N1B | 138.3 (5) | C4B—C5B—C6B | 124.4 (15) |
N1A—Cu1—N2Bi | 109.8 (5) | C4B—C5B—Br1B | 119.3 (12) |
N1B—Cu1—N2Bi | 111.7 (5) | C6B—C5B—Br1B | 116.2 (14) |
C8A—N1A—N2A | 106.7 (11) | C5B—C6B—C7B | 115.8 (15) |
C8A—N1A—Cu1 | 132.9 (10) | C5B—C6B—H6BA | 122.1 |
N2A—N1A—Cu1 | 120.4 (8) | C7B—C6B—H6BA | 122.1 |
C9A—N2A—N1A | 106.4 (11) | C2B—C7B—C6B | 121.9 (15) |
C9A—N3A—C8A | 105.2 (12) | C2B—C7B—H7BA | 119.0 |
C9A—N3A—N4A | 122.8 (13) | C6B—C7B—H7BA | 119.0 |
C8A—N3A—N4A | 131.9 (15) | N1B—C8B—N3B | 109.6 (13) |
C1A—N4A—N3A | 114.4 (15) | N1B—C8B—H8BA | 125.2 |
N4A—C1A—C2A | 116.8 (16) | N3B—C8B—H8BA | 125.2 |
N4A—C1A—H1AA | 121.6 | N3B—C9B—N2B | 110.6 (12) |
C2A—C1A—H1AA | 121.6 | N3B—C9B—H9BA | 124.7 |
C7A—C2A—C3A | 122.9 (17) | N2B—C9B—H9BA | 124.7 |
C7A—C2A—C1A | 118.2 (16) | F2—C10—F1 | 93 (4) |
C3A—C2A—C1A | 118.9 (17) | F11—C10—F31 | 92 (3) |
C2A—C3A—C4A | 118.4 (16) | F11—C10—F21 | 139 (4) |
C2A—C3A—H3AA | 120.8 | F31—C10—F21 | 107 (3) |
C4A—C3A—H3AA | 120.8 | F2—C10—F3 | 118 (4) |
C5A—C4A—C3A | 115.9 (17) | F1—C10—F3 | 85 (3) |
C5A—C4A—H4A | 122.0 | F2—C10—S1 | 142 (3) |
C3A—C4A—H4A | 122.0 | F11—C10—S1 | 110 (3) |
C6A—C5A—C4A | 122.8 (15) | F1—C10—S1 | 118 (2) |
C6A—C5A—Br1A | 118.8 (14) | F31—C10—S1 | 120 (3) |
C4A—C5A—Br1A | 118.4 (14) | F21—C10—S1 | 91 (3) |
C5A—C6A—C7A | 122.5 (18) | F3—C10—S1 | 89 (3) |
C5A—C6A—H6AA | 118.8 | F11—C10—O31 | 146 (3) |
C7A—C6A—H6AA | 118.8 | F31—C10—O31 | 120 (3) |
C2A—C7A—C6A | 117.4 (18) | F21—C10—O31 | 48 (2) |
C2A—C7A—H7AA | 121.3 | S1—C10—O31 | 44.3 (18) |
C6A—C7A—H7AA | 121.3 | O2—S1—O3 | 118.8 (17) |
N1A—C8A—N3A | 110.0 (13) | O31—S1—O21 | 150 (3) |
N1A—C8A—H8AA | 125.0 | O31—S1—C10 | 77 (2) |
N3A—C8A—H8AA | 125.0 | O2—S1—C10 | 108.9 (13) |
N2A—C9A—N3A | 111.6 (13) | O3—S1—C10 | 119.4 (17) |
N2A—C9A—H9AA | 124.2 | O21—S1—C10 | 119 (2) |
N3A—C9A—H9AA | 124.2 | O2—S1—O1 | 111.8 (18) |
C8B—N1B—N2B | 109.6 (11) | O3—S1—O1 | 93 (2) |
C8B—N1B—Cu1 | 128.3 (10) | C10—S1—O1 | 102 (2) |
N2B—N1B—Cu1 | 122.1 (9) | O31—S1—O11 | 96 (2) |
C9B—N2B—N1B | 104.8 (11) | O21—S1—O11 | 108 (2) |
C9B—N2B—Cu1i | 129.0 (10) | C10—S1—O11 | 90.9 (17) |
N1B—N2B—Cu1i | 126.2 (9) | O2—S1—F3 | 113.9 (16) |
C9B—N3B—C8B | 105.4 (12) | O3—S1—F3 | 127 (2) |
C9B—N3B—N4B | 120.0 (11) | C10—S1—F3 | 43.2 (18) |
C8B—N3B—N4B | 134.5 (13) | O1—S1—F3 | 59.9 (19) |
C1B—N4B—N3B | 115.0 (12) | S1—O31—F21 | 110 (3) |
N4B—C1B—C2B | 122.0 (13) | S1—O31—C10 | 59 (2) |
N4B—C1B—H1BA | 119.0 | F21—O31—C10 | 52 (2) |
C2B—C1B—H1BA | 119.0 | C10—F3—S1 | 48 (2) |
C7B—C2B—C3B | 119.2 (14) | O31—F21—C10 | 81 (4) |
C7B—C2B—C1B | 122.0 (14) | N5—C11—C12 | 164 (7) |
C3B—C2B—C1B | 118.8 (14) | C11—C12—H12A | 102.5 |
C4B—C3B—C2B | 120.9 (15) | C11—C12—H12B | 109.6 |
C4B—C3B—H3BA | 119.5 | H12A—C12—H12B | 118.5 |
C2B—C3B—H3BA | 119.5 | C11—C12—H12C | 104.1 |
C3B—C4B—C5B | 117.7 (16) | H12A—C12—H12C | 103.1 |
C3B—C4B—H4BA | 121.2 | H12B—C12—H12C | 117.2 |
C5B—C4B—H4BA | 121.2 | | |
Symmetry code: (i) −x+1, −y+1, −z+1. |
bis(µ-4-(E)-(4-bromobenzylidene)
amino-4H-1,2,4-triazole)-bis((E)-4-(bromobenzylidene)amino-4H-1,2,4-triazole)
-di-copper(i)di-trifluoromethanosulfonate hexane/acetonitrile solvate (1b)
top
Crystal data top
C36H28N16Br4Cu2·2CF3SO3·0.8C6H14·0.5CH3CN | F(000) = 1496 |
Mr = 1513.78 | Dx = 1.719 Mg m−3 |
Monoclinic, P21/c | Cu Kα radiation, λ = 1.54184 Å |
a = 7.077 (2) Å | Cell parameters from 1973 reflections |
b = 18.699 (2) Å | θ = 2.0–74.7° |
c = 22.231 (1) Å | µ = 5.45 mm−1 |
β = 96.25 (1)° | T = 100 K |
V = 2924.4 (9) Å3 | Block, colorless |
Z = 2 | 0.21 × 0.08 × 0.07 mm |
Data collection top
Xcalibur, Onyx diffractometer | 5792 independent reflections |
Radiation source: Enhance (Cu) X-ray Source | 4031 reflections with I > 2σ(I) |
Detector resolution: 8.1956 pixels mm-1 | Rint = 0.082 |
ω scans | θmax = 74.9°, θmin = 3.1° |
Absorption correction: analytical CrysAlisPro 1.171.40.57a (Rigaku Oxford Diffraction, 2019)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm. | h = −8→5 |
Tmin = 0.563, Tmax = 1.000 | k = −22→23 |
11996 measured reflections | l = −27→27 |
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)] = 0.072 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.204 | H-atom parameters constrained |
S = 1.04 | w = 1/[σ2(Fo2) + (0.0971P)2] where P = (Fo2 + 2Fc2)/3 |
5792 reflections | (Δ/σ)max = 0.001 |
449 parameters | Δρmax = 1.07 e Å−3 |
21 restraints | Δρmin = −1.19 e Å−3 |
Special details top
Geometry. All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | Occ. (<1) |
Cu1 | 0.46299 (15) | 0.56969 (6) | 0.05075 (4) | 0.0259 (3) | |
Br1A | 0.07337 (10) | 0.92901 (4) | 0.46268 (3) | 0.0284 (2) | |
N1A | 0.3974 (8) | 0.6610 (3) | 0.0855 (3) | 0.0260 (12) | |
N2A | 0.3900 (10) | 0.7243 (4) | 0.0526 (3) | 0.0348 (15) | |
N3A | 0.3191 (9) | 0.7457 (3) | 0.1446 (3) | 0.0295 (13) | |
N4A | 0.2713 (9) | 0.7884 (3) | 0.1922 (3) | 0.0286 (13) | |
C1A | 0.2608 (10) | 0.7572 (4) | 0.2426 (3) | 0.0283 (14) | |
H1A | 0.2829 | 0.7072 | 0.2467 | 0.034* | |
C2A | 0.2144 (10) | 0.7997 (4) | 0.2938 (3) | 0.0269 (14) | |
C3A | 0.2100 (12) | 0.7658 (4) | 0.3500 (3) | 0.0349 (17) | |
H3A | 0.2367 | 0.7161 | 0.3538 | 0.042* | |
C4A | 0.1670 (11) | 0.8043 (4) | 0.4001 (3) | 0.0347 (17) | |
H4A | 0.1639 | 0.7816 | 0.4383 | 0.042* | |
C5A | 0.1289 (10) | 0.8759 (4) | 0.3931 (3) | 0.0263 (14) | |
C6A | 0.1347 (11) | 0.9110 (4) | 0.3391 (3) | 0.0298 (15) | |
H6A | 0.1091 | 0.9608 | 0.3360 | 0.036* | |
C7A | 0.1790 (11) | 0.8722 (4) | 0.2890 (3) | 0.0313 (16) | |
H7A | 0.1848 | 0.8958 | 0.2514 | 0.038* | |
C8A | 0.3577 (10) | 0.6747 (4) | 0.1402 (3) | 0.0290 (15) | |
H8A | 0.3560 | 0.6407 | 0.1719 | 0.035* | |
C9A | 0.3403 (13) | 0.7731 (4) | 0.0890 (3) | 0.0368 (18) | |
H9A | 0.3211 | 0.8219 | 0.0783 | 0.044* | |
Br1B | 0.11067 (11) | 0.10738 (5) | 0.39252 (3) | 0.0355 (2) | |
N1B | 0.4284 (8) | 0.4705 (3) | 0.0727 (2) | 0.0239 (11) | |
N2B | 0.4382 (8) | 0.4164 (3) | 0.0311 (2) | 0.0239 (12) | |
N3B | 0.3644 (8) | 0.3700 (3) | 0.1148 (3) | 0.0276 (12) | |
N4B | 0.3193 (8) | 0.3142 (3) | 0.1532 (3) | 0.0278 (12) | |
C1B | 0.2981 (10) | 0.3318 (4) | 0.2078 (3) | 0.0272 (14) | |
H1 | 0.3118 | 0.3802 | 0.2204 | 0.033* | |
C2B | 0.2528 (10) | 0.2766 (4) | 0.2507 (3) | 0.0275 (14) | |
C3B | 0.2308 (10) | 0.2045 (4) | 0.2340 (3) | 0.0302 (15) | |
H3 | 0.2449 | 0.1900 | 0.1938 | 0.036* | |
C4B | 0.1890 (11) | 0.1553 (4) | 0.2760 (3) | 0.0327 (16) | |
H4 | 0.1741 | 0.1064 | 0.2649 | 0.039* | |
C5B | 0.1683 (10) | 0.1764 (4) | 0.3345 (3) | 0.0263 (14) | |
C6B | 0.1868 (10) | 0.2476 (4) | 0.3520 (3) | 0.0293 (15) | |
H6 | 0.1710 | 0.2617 | 0.3922 | 0.035* | |
C7B | 0.2284 (11) | 0.2972 (4) | 0.3098 (3) | 0.0338 (16) | |
H7 | 0.2408 | 0.3461 | 0.3209 | 0.041* | |
C8B | 0.3838 (10) | 0.4410 (4) | 0.1235 (3) | 0.0269 (14) | |
H8 | 0.3680 | 0.4658 | 0.1600 | 0.032* | |
C9B | 0.3985 (10) | 0.3563 (4) | 0.0566 (3) | 0.0266 (14) | |
H9 | 0.3939 | 0.3106 | 0.0379 | 0.032* | |
S1 | 0.6746 (4) | 1.03602 (12) | 0.21501 (10) | 0.0531 (6) | |
O1 | 0.538 (2) | 0.9717 (8) | 0.2103 (7) | 0.051 (4) | 0.435 (7) |
O2 | 0.758 (2) | 1.0465 (10) | 0.2722 (6) | 0.053 (4) | 0.435 (7) |
O3 | 0.546 (3) | 1.1009 (8) | 0.1915 (8) | 0.062 (5) | 0.435 (7) |
C10 | 0.821 (3) | 1.0254 (9) | 0.1622 (7) | 0.030 (4) | 0.435 (7) |
F1 | 0.745 (3) | 1.0109 (10) | 0.1067 (6) | 0.072 (5) | 0.435 (7) |
F2 | 0.9311 (19) | 1.0833 (7) | 0.1603 (6) | 0.058 (4) | 0.435 (7) |
F3 | 0.935 (2) | 0.9716 (7) | 0.1808 (8) | 0.066 (4) | 0.435 (7) |
O1A | 0.601 (3) | 1.0448 (7) | 0.2683 (5) | 0.065 (4) | 0.565 (7) |
O2A | 0.820 (2) | 0.9740 (6) | 0.2169 (6) | 0.057 (3) | 0.565 (7) |
O3A | 0.7767 (19) | 1.0991 (6) | 0.1930 (6) | 0.053 (3) | 0.565 (7) |
C10A | 0.510 (3) | 1.0118 (9) | 0.1566 (7) | 0.046 (4) | 0.565 (7) |
F1A | 0.578 (3) | 1.0026 (8) | 0.1039 (5) | 0.087 (4) | 0.565 (7) |
F2A | 0.3775 (18) | 1.0617 (7) | 0.1488 (6) | 0.077 (4) | 0.565 (7) |
F3A | 0.427 (2) | 0.9510 (7) | 0.1688 (7) | 0.086 (4) | 0.565 (7) |
C11 | 0.862 (5) | 0.8397 (18) | −0.0218 (13) | 0.136 (12) | 0.767 (18) |
H11A | 0.8967 | 0.7916 | −0.0069 | 0.205* | 0.767 (18) |
H11B | 0.7327 | 0.8509 | −0.0125 | 0.205* | 0.767 (18) |
H11C | 0.8659 | 0.8415 | −0.0657 | 0.205* | 0.767 (18) |
C12 | 0.997 (4) | 0.8926 (16) | 0.0080 (14) | 0.156 (15) | 0.767 (18) |
H12A | 1.1277 | 0.8815 | −0.0010 | 0.187* | 0.767 (18) |
H12B | 0.9939 | 0.8910 | 0.0524 | 0.187* | 0.767 (18) |
C13 | 0.934 (3) | 0.9711 (15) | −0.0177 (15) | 0.143 (13) | 0.767 (18) |
H13A | 0.9478 | 0.9738 | −0.0615 | 0.172* | 0.767 (18) |
H13B | 0.7997 | 0.9802 | −0.0120 | 0.172* | 0.767 (18) |
N51 | 0.871 (4) | 0.806 (2) | −0.006 (2) | 0.049 (10) | 0.228 (18) |
C111 | 0.744 (5) | 0.828 (4) | −0.019 (3) | 0.103 (14) | 0.228 (18) |
C121 | 0.553 (5) | 0.861 (3) | −0.035 (3) | 0.103 (14) | 0.228 (18) |
H12C | 0.4637 | 0.8255 | −0.0539 | 0.155* | 0.228 (18) |
H12D | 0.5641 | 0.9005 | −0.0642 | 0.155* | 0.228 (18) |
H12E | 0.5058 | 0.8803 | 0.0012 | 0.155* | 0.228 (18) |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Cu1 | 0.0326 (6) | 0.0237 (5) | 0.0220 (5) | 0.0002 (4) | 0.0057 (4) | −0.0022 (4) |
Br1A | 0.0274 (4) | 0.0348 (4) | 0.0232 (3) | 0.0018 (3) | 0.0042 (3) | −0.0055 (3) |
N1A | 0.028 (3) | 0.026 (3) | 0.024 (3) | −0.002 (2) | 0.002 (2) | −0.004 (2) |
N2A | 0.055 (4) | 0.030 (3) | 0.019 (3) | 0.009 (3) | 0.002 (3) | 0.001 (2) |
N3A | 0.033 (3) | 0.034 (3) | 0.023 (3) | 0.001 (3) | 0.005 (2) | −0.010 (2) |
N4A | 0.034 (3) | 0.026 (3) | 0.026 (3) | 0.005 (3) | 0.005 (2) | −0.005 (2) |
C1A | 0.029 (4) | 0.026 (3) | 0.030 (3) | 0.002 (3) | 0.004 (3) | −0.008 (3) |
C2A | 0.029 (4) | 0.030 (4) | 0.022 (3) | 0.003 (3) | 0.005 (3) | −0.004 (3) |
C3A | 0.044 (4) | 0.029 (4) | 0.030 (3) | 0.006 (3) | −0.005 (3) | −0.001 (3) |
C4A | 0.038 (4) | 0.038 (4) | 0.029 (3) | 0.003 (3) | 0.007 (3) | 0.000 (3) |
C5A | 0.023 (3) | 0.035 (4) | 0.021 (3) | −0.003 (3) | 0.001 (2) | −0.005 (3) |
C6A | 0.033 (4) | 0.026 (3) | 0.030 (3) | 0.000 (3) | 0.003 (3) | −0.009 (3) |
C7A | 0.033 (4) | 0.034 (4) | 0.027 (3) | −0.003 (3) | 0.008 (3) | −0.003 (3) |
C8A | 0.034 (4) | 0.031 (4) | 0.022 (3) | −0.003 (3) | 0.003 (3) | −0.013 (3) |
C9A | 0.062 (5) | 0.023 (3) | 0.026 (3) | 0.006 (4) | 0.011 (3) | 0.000 (3) |
Br1B | 0.0330 (4) | 0.0398 (5) | 0.0337 (4) | −0.0013 (3) | 0.0041 (3) | 0.0141 (3) |
N1B | 0.027 (3) | 0.026 (3) | 0.018 (2) | −0.001 (2) | 0.001 (2) | 0.003 (2) |
N2B | 0.031 (3) | 0.028 (3) | 0.013 (2) | 0.004 (2) | 0.006 (2) | −0.003 (2) |
N3B | 0.029 (3) | 0.030 (3) | 0.024 (3) | 0.005 (3) | 0.005 (2) | −0.002 (2) |
N4B | 0.027 (3) | 0.033 (3) | 0.024 (3) | −0.004 (3) | 0.006 (2) | 0.008 (2) |
C1B | 0.022 (3) | 0.031 (4) | 0.028 (3) | −0.002 (3) | 0.000 (3) | 0.002 (3) |
C2B | 0.018 (3) | 0.033 (4) | 0.031 (3) | 0.000 (3) | 0.002 (3) | 0.006 (3) |
C3B | 0.031 (4) | 0.037 (4) | 0.024 (3) | 0.002 (3) | 0.004 (3) | 0.002 (3) |
C4B | 0.034 (4) | 0.030 (4) | 0.033 (4) | −0.001 (3) | −0.002 (3) | −0.002 (3) |
C5B | 0.028 (4) | 0.028 (3) | 0.023 (3) | 0.003 (3) | 0.000 (3) | 0.008 (3) |
C6B | 0.025 (4) | 0.040 (4) | 0.022 (3) | 0.003 (3) | 0.003 (3) | 0.000 (3) |
C7B | 0.040 (4) | 0.030 (4) | 0.031 (4) | 0.001 (3) | 0.004 (3) | 0.006 (3) |
C8B | 0.035 (4) | 0.027 (3) | 0.018 (3) | 0.010 (3) | 0.000 (3) | 0.000 (2) |
C9B | 0.033 (4) | 0.028 (3) | 0.018 (3) | 0.003 (3) | 0.001 (3) | 0.003 (2) |
S1 | 0.098 (2) | 0.0283 (10) | 0.0317 (10) | −0.0055 (11) | −0.0008 (11) | 0.0007 (8) |
O1 | 0.057 (10) | 0.035 (8) | 0.061 (9) | 0.007 (7) | 0.004 (8) | 0.021 (7) |
O2 | 0.047 (9) | 0.089 (13) | 0.025 (6) | −0.008 (9) | 0.005 (6) | −0.006 (7) |
O3 | 0.085 (13) | 0.030 (8) | 0.074 (11) | 0.013 (8) | 0.021 (9) | 0.001 (7) |
C10 | 0.038 (10) | 0.026 (8) | 0.027 (8) | −0.004 (7) | 0.011 (7) | −0.002 (6) |
F1 | 0.079 (11) | 0.103 (13) | 0.035 (6) | −0.013 (10) | 0.005 (7) | −0.016 (7) |
F2 | 0.056 (8) | 0.057 (8) | 0.064 (8) | −0.008 (6) | 0.027 (6) | 0.006 (6) |
F3 | 0.054 (8) | 0.039 (7) | 0.106 (12) | 0.021 (6) | 0.013 (8) | 0.002 (7) |
O1A | 0.119 (13) | 0.050 (7) | 0.027 (5) | 0.011 (8) | 0.012 (7) | 0.007 (5) |
O2A | 0.072 (9) | 0.036 (6) | 0.062 (7) | 0.010 (6) | −0.001 (7) | −0.004 (6) |
O3A | 0.077 (9) | 0.023 (5) | 0.058 (7) | −0.008 (5) | −0.001 (6) | 0.002 (5) |
C10A | 0.055 (10) | 0.050 (10) | 0.031 (7) | 0.007 (8) | −0.012 (6) | −0.017 (6) |
F1A | 0.123 (13) | 0.099 (11) | 0.040 (6) | −0.008 (9) | 0.011 (7) | −0.029 (6) |
F2A | 0.068 (7) | 0.086 (9) | 0.071 (7) | 0.028 (7) | −0.015 (6) | −0.006 (7) |
F3A | 0.078 (9) | 0.064 (8) | 0.116 (12) | −0.030 (7) | 0.005 (8) | −0.023 (8) |
C11 | 0.18 (3) | 0.14 (3) | 0.085 (18) | −0.01 (2) | −0.006 (18) | −0.036 (19) |
C12 | 0.18 (3) | 0.16 (3) | 0.12 (2) | 0.12 (3) | 0.00 (2) | 0.00 (2) |
C13 | 0.093 (18) | 0.13 (2) | 0.19 (3) | 0.027 (16) | −0.056 (18) | 0.01 (2) |
N51 | 0.049 (10) | 0.049 (10) | 0.049 (10) | 0.0000 (10) | 0.0055 (15) | 0.0000 (10) |
C111 | 0.103 (14) | 0.103 (14) | 0.103 (14) | 0.0000 (7) | 0.0112 (17) | 0.0000 (7) |
C121 | 0.103 (14) | 0.103 (14) | 0.103 (14) | 0.0000 (7) | 0.0112 (17) | 0.0000 (7) |
Geometric parameters (Å, º) top
Cu1—N1B | 1.940 (6) | C3B—H3 | 0.9500 |
Cu1—N1A | 1.950 (6) | C4B—C5B | 1.383 (10) |
Cu1—N2Bi | 2.036 (5) | C4B—H4 | 0.9500 |
Br1A—C5A | 1.914 (7) | C5B—C6B | 1.389 (10) |
N1A—C8A | 1.304 (9) | C6B—C7B | 1.373 (10) |
N1A—N2A | 1.389 (8) | C6B—H6 | 0.9500 |
N2A—C9A | 1.294 (10) | C7B—H7 | 0.9500 |
N3A—C9A | 1.360 (9) | C8B—H8 | 0.9500 |
N3A—C8A | 1.361 (10) | C9B—H9 | 0.9500 |
N3A—N4A | 1.397 (8) | S1—O1A | 1.357 (13) |
N4A—C1A | 1.273 (9) | S1—O2 | 1.358 (14) |
C1A—C2A | 1.454 (9) | S1—O3A | 1.493 (12) |
C1A—H1A | 0.9500 | S1—O1 | 1.541 (16) |
C2A—C7A | 1.381 (10) | S1—O2A | 1.547 (13) |
C2A—C3A | 1.406 (10) | S1—O3 | 1.573 (16) |
C3A—C4A | 1.388 (11) | S1—C10 | 1.658 (16) |
C3A—H3A | 0.9500 | S1—C10A | 1.710 (15) |
C4A—C5A | 1.371 (11) | C10—F1 | 1.32 (2) |
C4A—H4A | 0.9500 | C10—F3 | 1.33 (2) |
C5A—C6A | 1.373 (10) | C10—F2 | 1.34 (2) |
C6A—C7A | 1.393 (10) | C10A—F2A | 1.32 (2) |
C6A—H6A | 0.9500 | C10A—F3A | 1.32 (2) |
C7A—H7A | 0.9500 | C10A—F1A | 1.33 (2) |
C8A—H8A | 0.9500 | C11—C12 | 1.48 (4) |
C9A—H9A | 0.9500 | C11—H11A | 0.9800 |
Br1B—C5B | 1.900 (7) | C11—H11B | 0.9800 |
N1B—C8B | 1.326 (8) | C11—H11C | 0.9800 |
N1B—N2B | 1.379 (8) | C12—C13 | 1.62 (4) |
N2B—C9B | 1.303 (9) | C12—H12A | 0.9900 |
N2B—Cu1i | 2.036 (5) | C12—H12B | 0.9900 |
N3B—C8B | 1.347 (9) | C13—C13ii | 1.58 (5) |
N3B—C9B | 1.366 (8) | C13—H13A | 0.9900 |
N3B—N4B | 1.406 (8) | C13—H13B | 0.9900 |
N4B—C1B | 1.282 (9) | N51—C111 | 1.000 (2) |
C1B—C2B | 1.464 (10) | C111—C121 | 1.500 (2) |
C1B—H1 | 0.9500 | C121—H12C | 0.9800 |
C2B—C7B | 1.397 (10) | C121—H12D | 0.9800 |
C2B—C3B | 1.402 (11) | C121—H12E | 0.9800 |
C3B—C4B | 1.366 (11) | | |
| | | |
N1B—Cu1—N1A | 134.0 (2) | C6B—C5B—Br1B | 118.8 (5) |
N1B—Cu1—N2Bi | 114.4 (2) | C7B—C6B—C5B | 118.5 (7) |
N1A—Cu1—N2Bi | 111.2 (2) | C7B—C6B—H6 | 120.8 |
C8A—N1A—N2A | 108.9 (6) | C5B—C6B—H6 | 120.8 |
C8A—N1A—Cu1 | 128.8 (5) | C6B—C7B—C2B | 120.9 (7) |
N2A—N1A—Cu1 | 122.3 (4) | C6B—C7B—H7 | 119.5 |
C9A—N2A—N1A | 105.6 (6) | C2B—C7B—H7 | 119.5 |
C9A—N3A—C8A | 105.0 (6) | N1B—C8B—N3B | 108.5 (6) |
C9A—N3A—N4A | 122.2 (6) | N1B—C8B—H8 | 125.7 |
C8A—N3A—N4A | 132.8 (6) | N3B—C8B—H8 | 125.7 |
C1A—N4A—N3A | 116.5 (6) | N2B—C9B—N3B | 108.7 (6) |
N4A—C1A—C2A | 118.6 (7) | N2B—C9B—H9 | 125.7 |
N4A—C1A—H1A | 120.7 | N3B—C9B—H9 | 125.7 |
C2A—C1A—H1A | 120.7 | O1A—S1—O3A | 115.9 (8) |
C7A—C2A—C3A | 119.3 (6) | O2—S1—O1 | 112.5 (10) |
C7A—C2A—C1A | 122.1 (7) | O1A—S1—O2A | 112.7 (8) |
C3A—C2A—C1A | 118.6 (7) | O3A—S1—O2A | 104.9 (8) |
C4A—C3A—C2A | 120.6 (7) | O2—S1—O3 | 112.2 (11) |
C4A—C3A—H3A | 119.7 | O1—S1—O3 | 104.0 (9) |
C2A—C3A—H3A | 119.7 | O2—S1—C10 | 116.0 (10) |
C5A—C4A—C3A | 118.2 (7) | O1—S1—C10 | 107.2 (9) |
C5A—C4A—H4A | 120.9 | O3—S1—C10 | 103.9 (9) |
C3A—C4A—H4A | 120.9 | O1A—S1—C10A | 113.5 (10) |
C4A—C5A—C6A | 122.8 (7) | O3A—S1—C10A | 106.0 (8) |
C4A—C5A—Br1A | 118.0 (5) | O2A—S1—C10A | 102.6 (8) |
C6A—C5A—Br1A | 119.1 (6) | F1—C10—F3 | 107.9 (16) |
C5A—C6A—C7A | 118.8 (7) | F1—C10—F2 | 108.5 (15) |
C5A—C6A—H6A | 120.6 | F3—C10—F2 | 106.4 (15) |
C7A—C6A—H6A | 120.6 | F1—C10—S1 | 117.6 (14) |
C2A—C7A—C6A | 120.3 (7) | F3—C10—S1 | 106.2 (13) |
C2A—C7A—H7A | 119.8 | F2—C10—S1 | 109.7 (12) |
C6A—C7A—H7A | 119.8 | F2A—C10A—F3A | 108.2 (16) |
N1A—C8A—N3A | 108.8 (7) | F2A—C10A—F1A | 107.3 (15) |
N1A—C8A—H8A | 125.6 | F3A—C10A—F1A | 106.4 (14) |
N3A—C8A—H8A | 125.6 | F2A—C10A—S1 | 109.1 (11) |
N2A—C9A—N3A | 111.6 (7) | F3A—C10A—S1 | 110.7 (12) |
N2A—C9A—H9A | 124.2 | F1A—C10A—S1 | 114.8 (14) |
N3A—C9A—H9A | 124.2 | C12—C11—H11A | 109.5 |
C8B—N1B—N2B | 107.5 (6) | C12—C11—H11B | 109.5 |
C8B—N1B—Cu1 | 131.3 (5) | H11A—C11—H11B | 109.5 |
N2B—N1B—Cu1 | 121.1 (4) | C12—C11—H11C | 109.5 |
C9B—N2B—N1B | 108.2 (5) | H11A—C11—H11C | 109.5 |
C9B—N2B—Cu1i | 127.7 (5) | H11B—C11—H11C | 109.5 |
N1B—N2B—Cu1i | 123.6 (4) | C11—C12—C13 | 108 (2) |
C8B—N3B—C9B | 107.2 (6) | C11—C12—H12A | 110.1 |
C8B—N3B—N4B | 132.1 (6) | C13—C12—H12A | 110.1 |
C9B—N3B—N4B | 120.7 (6) | C11—C12—H12B | 110.1 |
C1B—N4B—N3B | 116.3 (6) | C13—C12—H12B | 110.1 |
N4B—C1B—C2B | 119.6 (7) | H12A—C12—H12B | 108.4 |
N4B—C1B—H1 | 120.2 | C13ii—C13—C12 | 109 (2) |
C2B—C1B—H1 | 120.2 | C13ii—C13—H13A | 109.9 |
C7B—C2B—C3B | 119.5 (7) | C12—C13—H13A | 109.9 |
C7B—C2B—C1B | 118.5 (7) | C13ii—C13—H13B | 109.9 |
C3B—C2B—C1B | 122.0 (6) | C12—C13—H13B | 109.9 |
C4B—C3B—C2B | 119.5 (7) | H13A—C13—H13B | 108.3 |
C4B—C3B—H3 | 120.2 | N51—C111—C121 | 177 (5) |
C2B—C3B—H3 | 120.2 | C111—C121—H12C | 109.5 |
C3B—C4B—C5B | 120.2 (7) | C111—C121—H12D | 109.5 |
C3B—C4B—H4 | 119.9 | H12C—C121—H12D | 109.5 |
C5B—C4B—H4 | 119.9 | C111—C121—H12E | 109.5 |
C4B—C5B—C6B | 121.3 (7) | H12C—C121—H12E | 109.5 |
C4B—C5B—Br1B | 119.8 (6) | H12D—C121—H12E | 109.5 |
Symmetry codes: (i) −x+1, −y+1, −z; (ii) −x+2, −y+2, −z. |
bis(µ-4-(E)-(4-bromobenzylidene)
amino-4H-1,2,4-triazole)-bis((E)-4-(bromobenzylidene)amino-4H-1,2,4-triazole)
-di-copper(i)di-trifluoromethanosulfonate aceton solvate (1c)
top
Crystal data top
C36H28N16Br4Cu2·2CF3SO3·2C3H6O·0.94H2O | F(000) = 1543 |
Mr = 1560.80 | Dx = 1.778 Mg m−3 |
Monoclinic, P21/c | Mo Kα radiation, λ = 0.71073 Å |
a = 7.012 (2) Å | Cell parameters from 1768 reflections |
b = 18.844 (4) Å | θ = 3.5–22.4° |
c = 22.188 (4) Å | µ = 3.63 mm−1 |
β = 96.07 (3)° | T = 100 K |
V = 2915.4 (12) Å3 | Block, colorless |
Z = 2 | 0.26 × 0.06 × 0.06 mm |
Data collection top
Xcalibur, Ruby, Gemini ultra diffractometer | 5428 independent reflections |
Radiation source: fine-focus sealed X-ray tube | 3327 reflections with I > 2σ(I) |
Detector resolution: 10.3456 pixels mm-1 | Rint = 0.083 |
ω scans | θmax = 25.5°, θmin = 3.3° |
Absorption correction: analytical CrysAlisPro 1.171.40.57a (Rigaku Oxford Diffraction, 2019)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm. | h = −8→8 |
Tmin = 0.749, Tmax = 0.864 | k = −22→22 |
12072 measured reflections | l = −15→26 |
Refinement top
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: primary |
R[F2 > 2σ(F2)] = 0.068 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.124 | H-atom parameters constrained |
S = 0.99 | w = 1/[σ2(Fo2) + (0.0215P)2] where P = (Fo2 + 2Fc2)/3 |
5428 reflections | (Δ/σ)max = 0.001 |
445 parameters | Δρmax = 0.86 e Å−3 |
13 restraints | Δρmin = −0.56 e Å−3 |
Special details top
Geometry. All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | Occ. (<1) |
Cu1 | −1.46605 (12) | 0.06659 (5) | 1.94733 (4) | 0.0243 (3) | |
Br1A | −1.06794 (10) | 0.42562 (4) | 1.53330 (3) | 0.0260 (2) | |
N1A | −1.3661 (9) | 0.2167 (3) | 1.9424 (3) | 0.0313 (17) | |
N2A | −1.3871 (8) | 0.1532 (3) | 1.9098 (3) | 0.0217 (15) | |
N3A | −1.2988 (8) | 0.2348 (3) | 1.8485 (3) | 0.0258 (15) | |
N4A | −1.2503 (8) | 0.2763 (3) | 1.8012 (3) | 0.0248 (15) | |
C1A | −1.2452 (9) | 0.2468 (4) | 1.7507 (3) | 0.0228 (18) | |
H1AA | −1.2699 | 0.1974 | 1.7463 | 0.027* | |
C2A | −1.2008 (9) | 0.2891 (4) | 1.6984 (3) | 0.0228 (18) | |
C3A | −1.1906 (9) | 0.2581 (4) | 1.6420 (4) | 0.028 (2) | |
H3AA | −1.2111 | 0.2085 | 1.6374 | 0.033* | |
C4A | −1.1518 (10) | 0.2975 (4) | 1.5930 (4) | 0.0274 (19) | |
H4AA | −1.1456 | 0.2758 | 1.5546 | 0.033* | |
C5A | −1.1218 (9) | 0.3697 (4) | 1.6007 (3) | 0.0185 (17) | |
C6A | −1.1257 (9) | 0.4011 (4) | 1.6558 (3) | 0.0233 (18) | |
H6AA | −1.1008 | 0.4504 | 1.6603 | 0.028* | |
C7A | −1.1654 (10) | 0.3616 (4) | 1.7043 (4) | 0.0263 (19) | |
H7AA | −1.1690 | 0.3838 | 1.7427 | 0.032* | |
C8A | −1.3077 (11) | 0.2628 (4) | 1.9047 (4) | 0.036 (2) | |
H8AA | −1.2751 | 0.3105 | 1.9152 | 0.044* | |
C9A | −1.3460 (10) | 0.1659 (4) | 1.8548 (3) | 0.0230 (18) | |
H9AA | −1.3489 | 0.1314 | 1.8235 | 0.028* | |
Br1B | −1.87893 (11) | 0.40285 (4) | 2.38665 (4) | 0.0295 (2) | |
N1B | −1.5683 (8) | 0.0334 (3) | 2.0729 (3) | 0.0249 (15) | |
N2B | −1.5599 (7) | 0.0858 (3) | 2.0286 (3) | 0.0190 (14) | |
N3B | −1.6323 (8) | 0.1347 (3) | 2.1123 (3) | 0.0216 (15) | |
N4B | −1.6734 (8) | 0.1913 (3) | 2.1498 (3) | 0.0216 (15) | |
C1B | −1.6932 (9) | 0.1761 (4) | 2.2044 (3) | 0.0224 (18) | |
H1A | −1.6798 | 0.1282 | 2.2176 | 0.027* | |
C2B | −1.7360 (9) | 0.2309 (4) | 2.2473 (3) | 0.0209 (18) | |
C3B | −1.7569 (10) | 0.3015 (4) | 2.2297 (3) | 0.0257 (19) | |
H3A | −1.7402 | 0.3151 | 2.1893 | 0.031* | |
C4B | −1.8021 (9) | 0.3520 (4) | 2.2714 (3) | 0.0238 (18) | |
H4A | −1.8196 | 0.4001 | 2.2591 | 0.029* | |
C5B | −1.8218 (9) | 0.3334 (4) | 2.3299 (3) | 0.0184 (17) | |
C6B | −1.8022 (9) | 0.2637 (4) | 2.3484 (3) | 0.0243 (18) | |
H6A | −1.8193 | 0.2504 | 2.3887 | 0.029* | |
C7B | −1.7571 (10) | 0.2138 (4) | 2.3066 (4) | 0.0272 (19) | |
H7A | −1.7399 | 0.1658 | 2.3192 | 0.033* | |
C8B | −1.6117 (9) | 0.0635 (4) | 2.1230 (3) | 0.0207 (17) | |
H8A | −1.6262 | 0.0400 | 2.1602 | 0.025* | |
C9B | −1.5984 (8) | 0.1454 (4) | 2.0544 (3) | 0.0175 (17) | |
H9A | −1.6021 | 0.1904 | 2.0349 | 0.021* | |
S1 | −1.2886 (12) | 0.0235 (6) | 1.7048 (5) | 0.041 (2) | 0.552 (5) |
O1 | −1.2729 (19) | 0.0312 (8) | 1.7653 (7) | 0.057 (3) | 0.552 (5) |
O2 | −1.155 (2) | −0.0322 (8) | 1.7031 (8) | 0.063 (4) | 0.552 (5) |
O3 | −1.2453 (18) | 0.0879 (5) | 1.6762 (5) | 0.053 (3) | 0.552 (5) |
C1 | −1.507 (3) | −0.0105 (10) | 1.6608 (9) | 0.046 (5) | 0.552 (5) |
F1 | −1.5568 (16) | −0.0703 (6) | 1.6816 (6) | 0.062 (3) | 0.552 (5) |
F2 | −1.6416 (12) | 0.0373 (5) | 1.6588 (5) | 0.066 (3) | 0.552 (5) |
F3 | −1.4663 (15) | −0.0210 (5) | 1.6044 (5) | 0.069 (3) | 0.552 (5) |
S11 | −1.3724 (13) | 0.0242 (9) | 1.7075 (7) | 0.042 (3) | 0.448 (5) |
O11 | −1.459 (2) | 0.0864 (7) | 1.6822 (6) | 0.057 (3) | 0.448 (5) |
O21 | −1.470 (3) | −0.0411 (10) | 1.7005 (10) | 0.063 (4) | 0.448 (5) |
O31 | −1.372 (2) | 0.0339 (10) | 1.7644 (9) | 0.053 (3) | 0.448 (5) |
C111 | −1.179 (3) | 0.0109 (10) | 1.6589 (11) | 0.036 (5) | 0.448 (5) |
F11 | −1.0680 (16) | 0.0694 (6) | 1.6581 (5) | 0.053 (3) | 0.448 (5) |
F21 | −1.2431 (18) | −0.0015 (7) | 1.6027 (5) | 0.064 (4) | 0.448 (5) |
F31 | −1.0680 (19) | −0.0410 (8) | 1.6781 (8) | 0.065 (5) | 0.448 (5) |
O4 | −1.8382 (11) | 0.2893 (4) | 1.9963 (3) | 0.082 (2) | |
C12 | −1.783 (2) | 0.3457 (6) | 2.0172 (5) | 0.086 (4) | |
C11 | −1.5752 (16) | 0.3607 (6) | 2.0317 (5) | 0.097 (4) | |
H11A | −1.5583 | 0.4088 | 2.0481 | 0.145* | |
H11B | −1.5195 | 0.3264 | 2.0617 | 0.145* | |
H11C | −1.5108 | 0.3567 | 1.9947 | 0.145* | |
C131 | −1.932 (2) | 0.3962 (10) | 2.0412 (10) | 0.114 (8) | 0.76 (3) |
H13D | −1.8677 | 0.4397 | 2.0568 | 0.172* | 0.76 (3) |
H13E | −2.0306 | 0.4081 | 2.0082 | 0.172* | 0.76 (3) |
H13F | −1.9915 | 0.3727 | 2.0739 | 0.172* | 0.76 (3) |
C13 | −1.865 (6) | 0.4195 (12) | 1.999 (2) | 0.063 (17) | 0.24 (3) |
H13A | −1.7936 | 0.4562 | 2.0230 | 0.095* | 0.24 (3) |
H13B | −1.8541 | 0.4277 | 1.9557 | 0.095* | 0.24 (3) |
H13C | −2.0007 | 0.4215 | 2.0061 | 0.095* | 0.24 (3) |
O1W | −1.831 (2) | −0.0629 (8) | 1.6187 (7) | 0.090 (8) | 0.471 (17) |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Cu1 | 0.0314 (5) | 0.0181 (5) | 0.0242 (6) | 0.0014 (4) | 0.0062 (4) | 0.0016 (5) |
Br1A | 0.0269 (4) | 0.0251 (4) | 0.0262 (5) | −0.0033 (4) | 0.0034 (3) | 0.0075 (4) |
N1A | 0.041 (4) | 0.024 (4) | 0.030 (4) | −0.006 (3) | 0.006 (3) | −0.007 (4) |
N2A | 0.026 (4) | 0.017 (3) | 0.023 (4) | −0.003 (3) | 0.004 (3) | 0.003 (3) |
N3A | 0.034 (4) | 0.020 (4) | 0.023 (4) | −0.002 (3) | 0.002 (3) | 0.002 (3) |
N4A | 0.024 (4) | 0.018 (4) | 0.033 (4) | −0.005 (3) | 0.005 (3) | 0.004 (3) |
C1A | 0.021 (4) | 0.016 (4) | 0.032 (5) | 0.000 (3) | 0.002 (4) | 0.005 (4) |
C2A | 0.014 (4) | 0.029 (5) | 0.026 (5) | 0.011 (3) | 0.006 (3) | 0.011 (4) |
C3A | 0.021 (4) | 0.019 (4) | 0.041 (6) | 0.001 (3) | −0.008 (4) | 0.001 (4) |
C4A | 0.032 (5) | 0.023 (5) | 0.026 (5) | 0.004 (4) | −0.001 (4) | 0.002 (4) |
C5A | 0.013 (4) | 0.021 (4) | 0.020 (4) | 0.001 (3) | −0.002 (3) | 0.006 (4) |
C6A | 0.020 (4) | 0.015 (4) | 0.034 (5) | 0.002 (3) | 0.000 (3) | 0.000 (4) |
C7A | 0.033 (5) | 0.021 (4) | 0.025 (5) | 0.004 (4) | 0.005 (4) | −0.002 (4) |
C8A | 0.050 (6) | 0.018 (4) | 0.040 (6) | −0.005 (4) | 0.001 (4) | 0.000 (5) |
C9A | 0.030 (5) | 0.020 (4) | 0.019 (5) | 0.003 (4) | 0.003 (4) | 0.002 (4) |
Br1B | 0.0339 (5) | 0.0251 (4) | 0.0296 (5) | 0.0010 (4) | 0.0035 (3) | −0.0084 (4) |
N1B | 0.036 (4) | 0.020 (4) | 0.018 (4) | −0.002 (3) | −0.001 (3) | 0.002 (3) |
N2B | 0.017 (3) | 0.016 (3) | 0.024 (4) | −0.003 (3) | 0.000 (3) | 0.004 (3) |
N3B | 0.029 (4) | 0.016 (3) | 0.023 (4) | −0.005 (3) | 0.014 (3) | −0.004 (3) |
N4B | 0.026 (4) | 0.019 (4) | 0.019 (4) | −0.003 (3) | 0.000 (3) | −0.002 (3) |
C1B | 0.014 (4) | 0.020 (4) | 0.032 (5) | −0.004 (3) | −0.002 (4) | −0.001 (4) |
C2B | 0.013 (4) | 0.018 (4) | 0.032 (5) | −0.002 (3) | 0.003 (3) | −0.008 (4) |
C3B | 0.034 (5) | 0.025 (5) | 0.018 (5) | −0.002 (4) | 0.001 (4) | 0.000 (4) |
C4B | 0.029 (5) | 0.016 (4) | 0.026 (5) | 0.001 (3) | 0.002 (4) | −0.002 (4) |
C5B | 0.014 (4) | 0.020 (4) | 0.020 (5) | −0.002 (3) | −0.001 (3) | −0.006 (4) |
C6B | 0.026 (4) | 0.022 (4) | 0.027 (5) | −0.002 (4) | 0.011 (4) | −0.004 (4) |
C7B | 0.027 (5) | 0.019 (4) | 0.035 (5) | 0.001 (4) | 0.000 (4) | 0.002 (4) |
C8B | 0.017 (4) | 0.027 (4) | 0.020 (4) | 0.001 (3) | 0.008 (3) | −0.001 (4) |
C9B | 0.011 (4) | 0.014 (4) | 0.029 (5) | −0.003 (3) | 0.007 (3) | 0.000 (4) |
S1 | 0.068 (6) | 0.023 (3) | 0.031 (4) | −0.004 (5) | −0.002 (5) | 0.004 (3) |
O1 | 0.076 (8) | 0.047 (7) | 0.048 (7) | 0.007 (7) | 0.014 (6) | 0.007 (5) |
O2 | 0.053 (8) | 0.046 (8) | 0.088 (11) | 0.011 (6) | −0.006 (7) | 0.016 (8) |
O3 | 0.085 (8) | 0.031 (6) | 0.043 (7) | −0.006 (6) | 0.005 (6) | 0.005 (5) |
C1 | 0.052 (12) | 0.046 (13) | 0.040 (13) | 0.006 (11) | 0.006 (10) | −0.009 (11) |
F1 | 0.067 (8) | 0.047 (7) | 0.072 (9) | −0.003 (6) | 0.009 (6) | 0.013 (7) |
F2 | 0.045 (6) | 0.061 (7) | 0.092 (9) | 0.033 (5) | 0.007 (5) | 0.004 (6) |
F3 | 0.093 (9) | 0.058 (7) | 0.052 (8) | 0.012 (6) | −0.003 (6) | −0.013 (6) |
S11 | 0.053 (7) | 0.026 (4) | 0.050 (5) | 0.004 (6) | 0.019 (6) | 0.007 (3) |
O11 | 0.076 (8) | 0.047 (7) | 0.048 (7) | 0.007 (7) | 0.014 (6) | 0.007 (5) |
O21 | 0.053 (8) | 0.046 (8) | 0.088 (11) | 0.011 (6) | −0.006 (7) | 0.016 (8) |
O31 | 0.085 (8) | 0.031 (6) | 0.043 (7) | −0.006 (6) | 0.005 (6) | 0.005 (5) |
C111 | 0.038 (12) | 0.021 (11) | 0.045 (15) | −0.008 (10) | −0.015 (11) | 0.004 (11) |
F11 | 0.055 (8) | 0.039 (7) | 0.064 (9) | 0.003 (6) | 0.006 (6) | 0.001 (7) |
F21 | 0.084 (10) | 0.082 (10) | 0.029 (7) | −0.007 (8) | 0.021 (7) | −0.018 (7) |
F31 | 0.048 (10) | 0.044 (9) | 0.106 (14) | 0.011 (7) | 0.024 (8) | 0.026 (9) |
O4 | 0.124 (7) | 0.058 (5) | 0.066 (6) | −0.018 (5) | 0.021 (5) | −0.010 (5) |
C12 | 0.151 (13) | 0.044 (8) | 0.059 (9) | 0.009 (8) | −0.006 (8) | −0.010 (7) |
C11 | 0.127 (12) | 0.064 (9) | 0.096 (11) | −0.013 (8) | −0.005 (9) | −0.014 (8) |
C131 | 0.118 (11) | 0.084 (10) | 0.138 (12) | 0.018 (8) | −0.003 (8) | 0.006 (8) |
C13 | 0.064 (19) | 0.060 (19) | 0.06 (2) | 0.005 (10) | 0.004 (10) | −0.001 (10) |
O1W | 0.137 (16) | 0.049 (11) | 0.080 (14) | 0.004 (9) | −0.001 (10) | −0.009 (9) |
Geometric parameters (Å, º) top
Cu1—N2A | 1.939 (6) | C3B—C4B | 1.387 (10) |
Cu1—N1Bi | 1.957 (6) | C3B—H3A | 0.9500 |
Cu1—N2B | 2.017 (6) | C4B—C5B | 1.366 (10) |
Br1A—C5A | 1.900 (7) | C4B—H4A | 0.9500 |
N1A—C8A | 1.302 (9) | C5B—C6B | 1.379 (9) |
N1A—N2A | 1.397 (8) | C6B—C7B | 1.381 (10) |
N2A—C9A | 1.306 (8) | C6B—H6A | 0.9500 |
N3A—C9A | 1.351 (9) | C7B—H7A | 0.9500 |
N3A—C8A | 1.361 (9) | C8B—H8A | 0.9500 |
N3A—N4A | 1.379 (8) | C9B—H9A | 0.9500 |
N4A—C1A | 1.255 (9) | S1—O1 | 1.34 (2) |
C1A—C2A | 1.468 (9) | S1—O2 | 1.410 (19) |
C1A—H1AA | 0.9500 | S1—O3 | 1.418 (15) |
C2A—C3A | 1.389 (10) | S1—C1 | 1.84 (2) |
C2A—C7A | 1.394 (10) | C1—F1 | 1.28 (2) |
C3A—C4A | 1.366 (10) | C1—F2 | 1.301 (19) |
C3A—H3AA | 0.9500 | C1—F3 | 1.328 (18) |
C4A—C5A | 1.385 (9) | S11—O31 | 1.28 (3) |
C4A—H4AA | 0.9500 | S11—O11 | 1.41 (2) |
C5A—C6A | 1.360 (9) | S11—O21 | 1.41 (3) |
C6A—C7A | 1.362 (10) | S11—C111 | 1.84 (2) |
C6A—H6AA | 0.9500 | C111—F31 | 1.29 (2) |
C7A—H7AA | 0.9500 | C111—F21 | 1.30 (2) |
C8A—H8AA | 0.9500 | C111—F11 | 1.35 (2) |
C9A—H9AA | 0.9500 | O4—C12 | 1.208 (12) |
Br1B—C5B | 1.888 (7) | C12—C11 | 1.484 (14) |
N1B—C8B | 1.314 (8) | C12—C13 | 1.545 (16) |
N1B—N2B | 1.399 (7) | C12—C131 | 1.548 (15) |
N1B—Cu1i | 1.957 (6) | C11—H11A | 0.9800 |
N2B—C9B | 1.302 (8) | C11—H11B | 0.9800 |
N3B—C9B | 1.347 (8) | C11—H11C | 0.9800 |
N3B—C8B | 1.368 (8) | C131—H13D | 0.9800 |
N3B—N4B | 1.401 (8) | C131—H13E | 0.9800 |
N4B—C1B | 1.266 (8) | C131—H13F | 0.9800 |
C1B—C2B | 1.456 (10) | C13—H13A | 0.9800 |
C1B—H1A | 0.9500 | C13—H13B | 0.9800 |
C2B—C7B | 1.379 (10) | C13—H13C | 0.9800 |
C2B—C3B | 1.390 (10) | | |
| | | |
N2A—Cu1—N1Bi | 131.6 (3) | C4B—C5B—Br1B | 120.4 (6) |
N2A—Cu1—N2B | 111.6 (2) | C6B—C5B—Br1B | 118.9 (6) |
N1Bi—Cu1—N2B | 115.9 (2) | C5B—C6B—C7B | 118.2 (7) |
C8A—N1A—N2A | 105.2 (6) | C5B—C6B—H6A | 120.9 |
C9A—N2A—N1A | 107.8 (6) | C7B—C6B—H6A | 120.9 |
C9A—N2A—Cu1 | 131.0 (5) | C2B—C7B—C6B | 122.5 (7) |
N1A—N2A—Cu1 | 121.2 (5) | C2B—C7B—H7A | 118.8 |
C9A—N3A—C8A | 104.1 (6) | C6B—C7B—H7A | 118.8 |
C9A—N3A—N4A | 134.9 (7) | N1B—C8B—N3B | 107.8 (6) |
C8A—N3A—N4A | 121.1 (6) | N1B—C8B—H8A | 126.1 |
C1A—N4A—N3A | 117.5 (6) | N3B—C8B—H8A | 126.1 |
N4A—C1A—C2A | 119.7 (7) | N2B—C9B—N3B | 110.9 (6) |
N4A—C1A—H1AA | 120.1 | N2B—C9B—H9A | 124.6 |
C2A—C1A—H1AA | 120.1 | N3B—C9B—H9A | 124.6 |
C3A—C2A—C7A | 118.2 (7) | O1—S1—O2 | 97.1 (11) |
C3A—C2A—C1A | 121.4 (7) | O1—S1—O3 | 110.9 (11) |
C7A—C2A—C1A | 120.5 (7) | O2—S1—O3 | 116.8 (11) |
C4A—C3A—C2A | 121.5 (7) | O1—S1—C1 | 122.9 (10) |
C4A—C3A—H3AA | 119.3 | O2—S1—C1 | 104.1 (11) |
C2A—C3A—H3AA | 119.3 | O3—S1—C1 | 105.4 (10) |
C3A—C4A—C5A | 118.4 (7) | F1—C1—F2 | 113.4 (16) |
C3A—C4A—H4AA | 120.8 | F1—C1—F3 | 107.5 (16) |
C5A—C4A—H4AA | 120.8 | F2—C1—F3 | 107.3 (16) |
C6A—C5A—C4A | 121.4 (7) | F1—C1—S1 | 111.0 (15) |
C6A—C5A—Br1A | 119.4 (6) | F2—C1—S1 | 109.7 (13) |
C4A—C5A—Br1A | 119.2 (6) | F3—C1—S1 | 107.6 (13) |
C5A—C6A—C7A | 120.0 (7) | O31—S11—O11 | 103.4 (14) |
C5A—C6A—H6AA | 120.0 | O31—S11—O21 | 100.7 (16) |
C7A—C6A—H6AA | 120.0 | O11—S11—O21 | 119.8 (13) |
C6A—C7A—C2A | 120.6 (7) | O31—S11—C111 | 132.4 (13) |
C6A—C7A—H7AA | 119.7 | O11—S11—C111 | 101.2 (12) |
C2A—C7A—H7AA | 119.7 | O21—S11—C111 | 101.4 (14) |
N1A—C8A—N3A | 112.1 (7) | F31—C111—F21 | 108.3 (19) |
N1A—C8A—H8AA | 123.9 | F31—C111—F11 | 107.3 (16) |
N3A—C8A—H8AA | 123.9 | F21—C111—F11 | 106.0 (18) |
N2A—C9A—N3A | 110.6 (7) | F31—C111—S11 | 111.4 (17) |
N2A—C9A—H9AA | 124.7 | F21—C111—S11 | 112.6 (14) |
N3A—C9A—H9AA | 124.7 | F11—C111—S11 | 111.0 (15) |
C8B—N1B—N2B | 108.7 (6) | O4—C12—C11 | 121.2 (12) |
C8B—N1B—Cu1i | 130.9 (5) | O4—C12—C13 | 127 (2) |
N2B—N1B—Cu1i | 120.2 (5) | C11—C12—C13 | 102.5 (19) |
C9B—N2B—N1B | 106.0 (6) | O4—C12—C131 | 118.1 (14) |
C9B—N2B—Cu1 | 130.6 (5) | C11—C12—C131 | 119.4 (12) |
N1B—N2B—Cu1 | 122.9 (4) | C12—C11—H11A | 109.5 |
C9B—N3B—C8B | 106.7 (6) | C12—C11—H11B | 109.5 |
C9B—N3B—N4B | 121.5 (6) | H11A—C11—H11B | 109.5 |
C8B—N3B—N4B | 131.9 (6) | C12—C11—H11C | 109.5 |
C1B—N4B—N3B | 116.6 (6) | H11A—C11—H11C | 109.5 |
N4B—C1B—C2B | 121.0 (7) | H11B—C11—H11C | 109.5 |
N4B—C1B—H1A | 119.5 | C12—C131—H13D | 109.5 |
C2B—C1B—H1A | 119.5 | C12—C131—H13E | 109.5 |
C7B—C2B—C3B | 118.3 (7) | H13D—C131—H13E | 109.5 |
C7B—C2B—C1B | 120.5 (7) | C12—C131—H13F | 109.5 |
C3B—C2B—C1B | 121.2 (7) | H13D—C131—H13F | 109.5 |
C4B—C3B—C2B | 119.6 (7) | H13E—C131—H13F | 109.5 |
C4B—C3B—H3A | 120.2 | C12—C13—H13A | 109.5 |
C2B—C3B—H3A | 120.2 | C12—C13—H13B | 109.5 |
C5B—C4B—C3B | 120.7 (7) | H13A—C13—H13B | 109.5 |
C5B—C4B—H4A | 119.6 | C12—C13—H13C | 109.5 |
C3B—C4B—H4A | 119.6 | H13A—C13—H13C | 109.5 |
C4B—C5B—C6B | 120.7 (7) | H13B—C13—H13C | 109.5 |
| | | |
C8A—N1A—N2A—C9A | −1.9 (8) | C2B—C3B—C4B—C5B | 1.6 (11) |
C8A—N1A—N2A—Cu1 | 178.4 (5) | C3B—C4B—C5B—C6B | −1.8 (11) |
C9A—N3A—N4A—C1A | −0.2 (12) | C3B—C4B—C5B—Br1B | 178.9 (5) |
C8A—N3A—N4A—C1A | −179.9 (7) | C4B—C5B—C6B—C7B | 1.8 (11) |
N3A—N4A—C1A—C2A | 177.9 (6) | Br1B—C5B—C6B—C7B | −178.9 (5) |
N4A—C1A—C2A—C3A | 178.9 (7) | C3B—C2B—C7B—C6B | 1.6 (11) |
N4A—C1A—C2A—C7A | −0.4 (10) | C1B—C2B—C7B—C6B | −178.4 (6) |
C7A—C2A—C3A—C4A | −1.6 (11) | C5B—C6B—C7B—C2B | −1.7 (11) |
C1A—C2A—C3A—C4A | 179.1 (6) | N2B—N1B—C8B—N3B | 0.1 (7) |
C2A—C3A—C4A—C5A | 0.2 (11) | Cu1i—N1B—C8B—N3B | −175.6 (5) |
C3A—C4A—C5A—C6A | 1.6 (10) | C9B—N3B—C8B—N1B | −0.4 (8) |
C3A—C4A—C5A—Br1A | −179.9 (5) | N4B—N3B—C8B—N1B | −178.4 (6) |
C4A—C5A—C6A—C7A | −2.0 (11) | N1B—N2B—C9B—N3B | −0.4 (7) |
Br1A—C5A—C6A—C7A | 179.6 (5) | Cu1—N2B—C9B—N3B | −171.6 (4) |
C5A—C6A—C7A—C2A | 0.5 (11) | C8B—N3B—C9B—N2B | 0.5 (8) |
C3A—C2A—C7A—C6A | 1.3 (10) | N4B—N3B—C9B—N2B | 178.7 (5) |
C1A—C2A—C7A—C6A | −179.5 (6) | O1—S1—C1—F1 | −53.9 (19) |
N2A—N1A—C8A—N3A | 3.3 (9) | O2—S1—C1—F1 | 54.4 (16) |
C9A—N3A—C8A—N1A | −3.4 (9) | O3—S1—C1—F1 | 177.9 (13) |
N4A—N3A—C8A—N1A | 176.4 (6) | O1—S1—C1—F2 | 72.3 (19) |
N1A—N2A—C9A—N3A | −0.2 (8) | O2—S1—C1—F2 | −179.4 (14) |
Cu1—N2A—C9A—N3A | 179.5 (4) | O3—S1—C1—F2 | −55.9 (15) |
C8A—N3A—C9A—N2A | 2.1 (8) | O1—S1—C1—F3 | −171.2 (13) |
N4A—N3A—C9A—N2A | −177.7 (7) | O2—S1—C1—F3 | −62.9 (16) |
C8B—N1B—N2B—C9B | 0.2 (7) | O3—S1—C1—F3 | 60.5 (15) |
Cu1i—N1B—N2B—C9B | 176.5 (4) | O31—S11—C111—F31 | 54 (3) |
C8B—N1B—N2B—Cu1 | 172.2 (4) | O11—S11—C111—F31 | 174.1 (16) |
Cu1i—N1B—N2B—Cu1 | −11.5 (7) | O21—S11—C111—F31 | −62.1 (18) |
C9B—N3B—N4B—C1B | −176.4 (6) | O31—S11—C111—F21 | 176.0 (19) |
C8B—N3B—N4B—C1B | 1.3 (11) | O11—S11—C111—F21 | −64.0 (18) |
N3B—N4B—C1B—C2B | 180.0 (6) | O21—S11—C111—F21 | 59.8 (19) |
N4B—C1B—C2B—C7B | −179.9 (7) | O31—S11—C111—F11 | −65 (3) |
N4B—C1B—C2B—C3B | 0.1 (10) | O11—S11—C111—F11 | 54.7 (17) |
C7B—C2B—C3B—C4B | −1.5 (10) | O21—S11—C111—F11 | 178.5 (15) |
C1B—C2B—C3B—C4B | 178.5 (6) | | |
Symmetry code: (i) −x−3, −y, −z+4. |
Crystal data top
C36H28N16Br4Cu2·2CF3SO3 | Z = 18 |
Mr = 1429.60 | F(000) = 12600 |
Triclinic, P1 | Dx = 1.908 Mg m−3 |
a = 18.340 (4) Å | Mo Kα radiation, λ = 0.71073 Å |
b = 29.653 (1) Å | Cell parameters from 6938 reflections |
c = 43.226 (1) Å | θ = 2.5–27.9° |
α = 74.82 (1)° | µ = 4.24 mm−1 |
β = 81.88 (2)° | T = 100 K |
γ = 83.68 (2)° | Plate, colorless |
V = 22394 (5) Å3 | 0.10 × 0.08 × 0.04 mm |
Data collection top
Xcalibur, Ruby, Gemini ultra diffractometer | 124074 independent reflections |
Radiation source: fine-focus sealed X-ray tube | 22970 reflections with I > 2σ(I) |
Detector resolution: 10.3456 pixels mm-1 | Rint = 0.136 |
ω scans | θmax = 30.8°, θmin = 1.9° |
Absorption correction: analytical CrysAlisPro 1.171.40.57a (Rigaku Oxford Diffraction, 2019)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm. | h = −17→26 |
Tmin = 0.768, Tmax = 0.889 | k = −40→40 |
211619 measured reflections | l = −58→54 |
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)] = 0.103 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.351 | H-atom parameters constrained |
S = 0.93 | w = 1/[σ2(Fo2) + (0.0644P)2] where P = (Fo2 + 2Fc2)/3 |
124074 reflections | (Δ/σ)max = 0.007 |
3638 parameters | Δρmax = 4.49 e Å−3 |
858 restraints | Δρmin = −1.30 e Å−3 |
Special details top
Geometry. All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
Br3A | 1.00171 (9) | 0.31475 (7) | 0.42968 (4) | 0.0262 (5) | |
Br3B | 0.20196 (9) | 0.31303 (7) | 0.39507 (5) | 0.0255 (5) | |
Br3D | 1.11659 (9) | 0.33250 (7) | −0.05834 (5) | 0.0313 (5) | |
Br3C | 0.31470 (10) | 0.35083 (8) | −0.09576 (5) | 0.0355 (6) | |
Cu6 | 0.72076 (10) | 0.33717 (8) | 0.19484 (5) | 0.0175 (5) | |
Cu5 | 0.59728 (11) | 0.33240 (7) | 0.13897 (5) | 0.0166 (5) | |
N21C | 0.5132 (7) | 0.3254 (4) | 0.1192 (3) | 0.017 (3)* | |
N21D | 0.7028 (7) | 0.3384 (5) | 0.1264 (3) | 0.019 (3)* | |
N21A | 0.8068 (7) | 0.3392 (5) | 0.2146 (3) | 0.019 (4)* | |
N21B | 0.6161 (7) | 0.3309 (4) | 0.2078 (3) | 0.016 (3)* | |
N22D | 0.7495 (7) | 0.3442 (4) | 0.1464 (3) | 0.013 (3)* | |
N22B | 0.5687 (6) | 0.3261 (4) | 0.1866 (3) | 0.011 (3)* | |
N22A | 0.8778 (7) | 0.3441 (4) | 0.1973 (3) | 0.013 (3)* | |
N22C | 0.4446 (7) | 0.3143 (5) | 0.1377 (3) | 0.019 (3)* | |
N23B | 0.5053 (7) | 0.3257 (4) | 0.2334 (3) | 0.016 (3)* | |
N23D | 0.8127 (7) | 0.3384 (4) | 0.1009 (3) | 0.014 (3)* | |
N23A | 0.8866 (7) | 0.3405 (4) | 0.2482 (3) | 0.012 (3)* | |
N23C | 0.4364 (7) | 0.3216 (4) | 0.0861 (3) | 0.017 (3)* | |
N24B | 0.4417 (7) | 0.3248 (4) | 0.2561 (3) | 0.017 (3)* | |
N24D | 0.8770 (7) | 0.3372 (4) | 0.0794 (3) | 0.014 (3)* | |
N24C | 0.3983 (6) | 0.3232 (4) | 0.0590 (3) | 0.014 (3)* | |
N224 | 0.9237 (7) | 0.3370 (4) | 0.2747 (3) | 0.016 (3)* | |
C21A | 0.8835 (9) | 0.3363 (5) | 0.3011 (4) | 0.018 (4)* | |
H21A | 0.8314 | 0.3392 | 0.3011 | 0.022* | |
C21B | 0.4516 (9) | 0.3277 (5) | 0.2838 (4) | 0.016 (4)* | |
H21B | 0.4999 | 0.3311 | 0.2881 | 0.020* | |
C21C | 0.4402 (9) | 0.3303 (6) | 0.0313 (4) | 0.025 (4)* | |
H21C | 0.4918 | 0.3324 | 0.0305 | 0.030* | |
C21D | 0.8670 (9) | 0.3347 (5) | 0.0518 (4) | 0.018 (4)* | |
H21D | 0.8177 | 0.3339 | 0.0477 | 0.022* | |
C22B | 0.3908 (8) | 0.3259 (5) | 0.3090 (4) | 0.012 (4)* | |
C22A | 0.9127 (9) | 0.3312 (6) | 0.3314 (4) | 0.019 (4)* | |
C22D | 0.9261 (9) | 0.3328 (6) | 0.0258 (4) | 0.019 (4)* | |
C22C | 0.4074 (8) | 0.3349 (5) | 0.0020 (4) | 0.013 (4)* | |
C23D | 1.0005 (8) | 0.3328 (5) | 0.0319 (4) | 0.013 (4)* | |
H23A | 1.0107 | 0.3328 | 0.0529 | 0.016* | |
C23B | 0.3146 (8) | 0.3226 (6) | 0.3048 (4) | 0.022 (4)* | |
H23B | 0.3021 | 0.3221 | 0.2843 | 0.026* | |
C23A | 0.9888 (9) | 0.3242 (6) | 0.3329 (4) | 0.023 (5)* | |
H23C | 1.0222 | 0.3239 | 0.3140 | 0.027* | |
C23C | 0.3319 (8) | 0.3341 (5) | 0.0015 (4) | 0.016 (4)* | |
H23D | 0.2996 | 0.3284 | 0.0212 | 0.019* | |
C24B | 0.2599 (9) | 0.3202 (6) | 0.3308 (4) | 0.019 (4)* | |
H24A | 0.2097 | 0.3197 | 0.3277 | 0.023* | |
C24C | 1.0153 (9) | 0.3176 (6) | 0.3629 (4) | 0.023 (5)* | |
H24B | 1.0667 | 0.3115 | 0.3648 | 0.027* | |
C24D | 1.0588 (10) | 0.3326 (7) | 0.0070 (5) | 0.039 (6)* | |
H24C | 1.1086 | 0.3327 | 0.0106 | 0.046* | |
C24A | 0.3042 (9) | 0.3416 (6) | −0.0276 (4) | 0.025 (5)* | |
H24D | 0.2524 | 0.3436 | −0.0283 | 0.030* | |
C25A | 0.9655 (8) | 0.3202 (5) | 0.3896 (4) | 0.013 (4)* | |
C25D | 1.0408 (8) | 0.3324 (5) | −0.0236 (4) | 0.014 (4)* | |
C25B | 0.2778 (8) | 0.3186 (5) | 0.3609 (4) | 0.013 (4)* | |
C25C | 0.3519 (8) | 0.3462 (6) | −0.0556 (4) | 0.019 (4)* | |
C26B | 0.3473 (7) | 0.3203 (5) | 0.3660 (4) | 0.011 (4)* | |
H26A | 0.3582 | 0.3190 | 0.3870 | 0.013* | |
C26A | 0.8883 (9) | 0.3267 (6) | 0.3879 (5) | 0.026 (5)* | |
H26B | 0.8539 | 0.3268 | 0.4065 | 0.032* | |
C26C | 0.4288 (8) | 0.3460 (5) | −0.0559 (4) | 0.021 (4)* | |
H26C | 0.4614 | 0.3500 | −0.0754 | 0.025* | |
C26D | 0.9678 (8) | 0.3312 (6) | −0.0292 (4) | 0.023 (4)* | |
H26D | 0.9570 | 0.3298 | −0.0498 | 0.028* | |
C27B | 0.4041 (8) | 0.3240 (5) | 0.3406 (4) | 0.015 (4)* | |
H27A | 0.4532 | 0.3252 | 0.3448 | 0.018* | |
C27C | 0.4545 (9) | 0.3396 (6) | −0.0265 (4) | 0.024 (4)* | |
H27B | 0.5062 | 0.3384 | −0.0258 | 0.029* | |
C27A | 0.8662 (8) | 0.3328 (5) | 0.3589 (4) | 0.016 (4)* | |
H27C | 0.8148 | 0.3387 | 0.3572 | 0.019* | |
C27D | 0.9120 (9) | 0.3320 (6) | −0.0047 (4) | 0.023 (4)* | |
H27D | 0.8624 | 0.3321 | −0.0086 | 0.028* | |
C28B | 0.5764 (8) | 0.3294 (5) | 0.2354 (4) | 0.019 (4)* | |
H28A | 0.5954 | 0.3308 | 0.2545 | 0.023* | |
C28D | 0.7411 (8) | 0.3354 (5) | 0.0984 (4) | 0.014 (4)* | |
H28B | 0.7216 | 0.3318 | 0.0800 | 0.017* | |
C28C | 0.5070 (8) | 0.3297 (5) | 0.0885 (4) | 0.011 (4)* | |
H28C | 0.5450 | 0.3372 | 0.0710 | 0.013* | |
C28A | 0.8173 (9) | 0.3381 (6) | 0.2440 (4) | 0.021 (4)* | |
H28D | 0.7781 | 0.3357 | 0.2611 | 0.026* | |
C29A | 0.9214 (9) | 0.3437 (6) | 0.2177 (4) | 0.018 (4)* | |
H29A | 0.9732 | 0.3455 | 0.2123 | 0.022* | |
C29D | 0.8164 (9) | 0.3434 (6) | 0.1313 (4) | 0.019 (4)* | |
H29B | 0.8602 | 0.3458 | 0.1400 | 0.022* | |
C29B | 0.4998 (8) | 0.3240 (5) | 0.2028 (4) | 0.012 (4)* | |
H29C | 0.4557 | 0.3217 | 0.1942 | 0.014* | |
C29C | 0.4023 (10) | 0.3134 (6) | 0.1154 (5) | 0.031 (5)* | |
H29D | 0.3516 | 0.3073 | 0.1204 | 0.037* | |
Cu17 | −0.07513 (11) | 0.99580 (8) | 0.47924 (5) | 0.0166 (5) | |
Br9A | −0.46890 (10) | 1.01509 (7) | 0.27908 (5) | 0.0281 (5) | |
Br9B | 0.35254 (9) | 0.98646 (6) | 0.24802 (4) | 0.0181 (4) | |
N81A | −0.1720 (7) | 0.9963 (5) | 0.4664 (3) | 0.018 (4)* | |
N81B | 0.0257 (7) | 1.0017 (4) | 0.4569 (3) | 0.014 (3)* | |
N82A | −0.2361 (7) | 0.9991 (5) | 0.4881 (3) | 0.020 (4)* | |
N82B | 0.0858 (7) | 1.0052 (5) | 0.4732 (3) | 0.019 (4)* | |
N83A | −0.2687 (7) | 1.0016 (5) | 0.4405 (3) | 0.017 (3)* | |
N83B | 0.1254 (6) | 1.0027 (4) | 0.4242 (3) | 0.010 (3)* | |
N84A | −0.3158 (7) | 1.0041 (4) | 0.4179 (3) | 0.016 (3)* | |
N84B | 0.1792 (7) | 0.9992 (4) | 0.3982 (3) | 0.013 (3)* | |
C81A | −0.2883 (9) | 1.0120 (5) | 0.3881 (4) | 0.015 (4)* | |
H81A | −0.2371 | 1.0165 | 0.3827 | 0.017* | |
C81B | 0.1553 (9) | 1.0004 (6) | 0.3724 (4) | 0.019 (4)* | |
H81B | 0.1033 | 1.0032 | 0.3718 | 0.022* | |
C82A | −0.3329 (9) | 1.0143 (6) | 0.3628 (4) | 0.020 (4)* | |
C82B | 0.2043 (8) | 0.9976 (5) | 0.3429 (4) | 0.013 (4)* | |
C83A | −0.4068 (8) | 1.0023 (5) | 0.3698 (4) | 0.013 (4)* | |
H83A | −0.4286 | 0.9938 | 0.3916 | 0.015* | |
C83B | 0.2797 (8) | 0.9926 (5) | 0.3432 (4) | 0.011 (4)* | |
H83B | 0.3014 | 0.9913 | 0.3621 | 0.013* | |
C84A | −0.4482 (10) | 1.0029 (6) | 0.3449 (5) | 0.031 (5)* | |
H84A | −0.4979 | 0.9947 | 0.3493 | 0.037* | |
C84B | 0.3232 (9) | 0.9896 (6) | 0.3143 (4) | 0.020 (4)* | |
H84B | 0.3755 | 0.9870 | 0.3135 | 0.024* | |
C85A | −0.4141 (8) | 1.0158 (6) | 0.3137 (4) | 0.018 (4)* | |
C85B | 0.2916 (9) | 0.9905 (6) | 0.2869 (4) | 0.020 (4)* | |
C86A | −0.3416 (8) | 1.0282 (5) | 0.3063 (4) | 0.019 (4)* | |
H86A | −0.3207 | 1.0376 | 0.2844 | 0.023* | |
C86B | 0.2164 (8) | 0.9948 (5) | 0.2872 (4) | 0.018 (4)* | |
H86B | 0.1956 | 0.9954 | 0.2682 | 0.021* | |
C87A | −0.3019 (9) | 1.0270 (6) | 0.3299 (4) | 0.020 (4)* | |
H87A | −0.2519 | 1.0347 | 0.3248 | 0.024* | |
C87B | 0.1697 (9) | 0.9985 (6) | 0.3151 (4) | 0.020 (4)* | |
H87B | 0.1175 | 1.0014 | 0.3156 | 0.024* | |
C88 | −0.1917 (8) | 0.9979 (5) | 0.4380 (4) | 0.014 (4)* | |
H88A | −0.1590 | 0.9968 | 0.4190 | 0.017* | |
C88B | 0.0487 (9) | 1.0022 (6) | 0.4275 (4) | 0.025 (5)* | |
H88B | 0.0193 | 1.0021 | 0.4111 | 0.029* | |
C89 | −0.2880 (9) | 1.0028 (6) | 0.4716 (4) | 0.020 (4)* | |
H89A | −0.3381 | 1.0062 | 0.4804 | 0.024* | |
C89B | 0.1427 (8) | 1.0042 (5) | 0.4532 (4) | 0.014 (4)* | |
H89B | 0.1916 | 1.0044 | 0.4580 | 0.017* | |
Cu7 | −0.08303 (11) | 0.67788 (8) | 0.35133 (5) | 0.0183 (5) | |
Cu8 | −0.23276 (10) | 0.66694 (7) | 0.31038 (5) | 0.0167 (5) | |
Br4A | 0.31308 (10) | 0.64837 (7) | 0.55197 (5) | 0.0282 (5) | |
Br4D | 0.19550 (9) | 0.65068 (6) | 0.08085 (4) | 0.0208 (4) | |
Br4C | −0.62784 (10) | 0.67661 (8) | 0.11334 (5) | 0.0346 (5) | |
Br4B | −0.50615 (9) | 0.67153 (6) | 0.58608 (4) | 0.0202 (4) | |
N31A | 0.0156 (7) | 0.6742 (5) | 0.3636 (4) | 0.025 (4)* | |
N31D | −0.1334 (6) | 0.6786 (4) | 0.2875 (3) | 0.011 (3)* | |
N31C | −0.3268 (7) | 0.6590 (5) | 0.2990 (3) | 0.019 (4)* | |
N31B | −0.1828 (7) | 0.6717 (5) | 0.3732 (4) | 0.025 (4)* | |
N32A | 0.0795 (7) | 0.6654 (5) | 0.3437 (3) | 0.022 (4)* | |
N32D | −0.0737 (7) | 0.6785 (4) | 0.3044 (3) | 0.014 (3)* | |
N32C | −0.3907 (7) | 0.6569 (5) | 0.3212 (3) | 0.019 (3)* | |
N32B | −0.2420 (7) | 0.6669 (4) | 0.3581 (3) | 0.013 (3)* | |
N33A | 0.1120 (6) | 0.6648 (4) | 0.3902 (3) | 0.012 (3)* | |
N33D | −0.0352 (7) | 0.6761 (5) | 0.2548 (3) | 0.018 (4)* | |
N33C | −0.4225 (7) | 0.6596 (4) | 0.2745 (3) | 0.015 (3)* | |
N33B | −0.2828 (7) | 0.6681 (5) | 0.4076 (4) | 0.021 (4)* | |
N34A | 0.1611 (7) | 0.6615 (4) | 0.4127 (3) | 0.016 (3)* | |
N34D | 0.0195 (7) | 0.6727 (5) | 0.2285 (4) | 0.023 (4)* | |
N34C | −0.4741 (7) | 0.6598 (5) | 0.2527 (3) | 0.018 (3)* | |
N34B | −0.3349 (7) | 0.6674 (4) | 0.4351 (3) | 0.017 (3)* | |
C31A | 0.1326 (8) | 0.6562 (5) | 0.4416 (4) | 0.008 (4)* | |
H31A | 0.0809 | 0.6534 | 0.4468 | 0.010* | |
C31D | −0.0062 (8) | 0.6728 (5) | 0.2031 (4) | 0.015 (4)* | |
H31B | −0.0581 | 0.6760 | 0.2025 | 0.018* | |
C31C | −0.4443 (9) | 0.6711 (6) | 0.2233 (4) | 0.022 (4)* | |
H31C | −0.3943 | 0.6786 | 0.2179 | 0.027* | |
C31B | −0.3100 (8) | 0.6667 (5) | 0.4602 (4) | 0.012 (4)* | |
H31D | −0.2581 | 0.6663 | 0.4600 | 0.014* | |
C32A | 0.1783 (8) | 0.6542 (5) | 0.4673 (4) | 0.011 (4)* | |
C32D | 0.0450 (9) | 0.6679 (6) | 0.1740 (4) | 0.021 (4)* | |
C32C | −0.4928 (8) | 0.6717 (6) | 0.1979 (4) | 0.018 (4)* | |
C32B | −0.3572 (8) | 0.6663 (5) | 0.4901 (4) | 0.010 (4)* | |
C33A | 0.2531 (9) | 0.6591 (6) | 0.4618 (4) | 0.022 (4)* | |
H33A | 0.2775 | 0.6629 | 0.4405 | 0.026* | |
C33D | 0.1222 (8) | 0.6623 (5) | 0.1736 (4) | 0.012 (4)* | |
H33B | 0.1444 | 0.6621 | 0.1921 | 0.015* | |
C33C | −0.5641 (8) | 0.6594 (5) | 0.2047 (4) | 0.020 (4)* | |
H33C | −0.5850 | 0.6491 | 0.2265 | 0.024* | |
C33B | −0.4332 (8) | 0.6676 (6) | 0.4918 (4) | 0.021 (4)* | |
H33D | −0.4549 | 0.6675 | 0.4731 | 0.025* | |
C34A | 0.2931 (9) | 0.6587 (6) | 0.4864 (4) | 0.022 (4)* | |
H34A | 0.3439 | 0.6643 | 0.4817 | 0.026* | |
C34D | 0.1644 (8) | 0.6571 (5) | 0.1460 (4) | 0.011 (4)* | |
H34B | 0.2166 | 0.6542 | 0.1455 | 0.014* | |
C34C | −0.6061 (9) | 0.6618 (6) | 0.1799 (4) | 0.023 (4)* | |
H34C | −0.6558 | 0.6537 | 0.1845 | 0.028* | |
C34B | −0.4792 (8) | 0.6692 (5) | 0.5205 (4) | 0.009 (4)* | |
H34D | −0.5314 | 0.6696 | 0.5218 | 0.011* | |
C35A | 0.2599 (9) | 0.6501 (6) | 0.5181 (4) | 0.021 (4)* | |
C35D | 0.1354 (8) | 0.6559 (5) | 0.1191 (4) | 0.012 (4)* | |
C35C | −0.5739 (9) | 0.6765 (6) | 0.1479 (4) | 0.021 (4)* | |
C35B | −0.4446 (7) | 0.6702 (5) | 0.5467 (4) | 0.007 (3)* | |
C36A | 0.1851 (9) | 0.6435 (6) | 0.5237 (4) | 0.022 (4)* | |
H36A | 0.1610 | 0.6381 | 0.5451 | 0.026* | |
C36D | 0.0578 (9) | 0.6587 (6) | 0.1196 (5) | 0.029 (5)* | |
H36B | 0.0364 | 0.6559 | 0.1014 | 0.035* | |
C36C | −0.5028 (8) | 0.6907 (5) | 0.1404 (4) | 0.015 (4)* | |
H36C | −0.4824 | 0.7016 | 0.1186 | 0.018* | |
C36B | −0.3699 (8) | 0.6702 (6) | 0.5458 (4) | 0.022 (4)* | |
H36D | −0.3487 | 0.6719 | 0.5643 | 0.026* | |
C37A | 0.1444 (9) | 0.6446 (6) | 0.4986 (4) | 0.023 (5)* | |
H37A | 0.0936 | 0.6388 | 0.5030 | 0.028* | |
C37D | 0.0138 (9) | 0.6655 (6) | 0.1466 (4) | 0.025 (4)* | |
H37B | −0.0384 | 0.6686 | 0.1469 | 0.029* | |
C37C | −0.4612 (9) | 0.6886 (6) | 0.1659 (4) | 0.020 (4)* | |
H37C | −0.4124 | 0.6984 | 0.1615 | 0.024* | |
C37B | −0.3263 (8) | 0.6676 (5) | 0.5181 (4) | 0.013 (4)* | |
H37D | −0.2742 | 0.6666 | 0.5174 | 0.016* | |
C38A | 0.0368 (8) | 0.6738 (5) | 0.3908 (4) | 0.009 (4)* | |
H38A | 0.0046 | 0.6791 | 0.4090 | 0.010* | |
C38D | −0.1089 (9) | 0.6775 (6) | 0.2571 (4) | 0.020 (4)* | |
H38B | −0.1379 | 0.6776 | 0.2405 | 0.024* | |
C38C | −0.3483 (8) | 0.6597 (5) | 0.2721 (4) | 0.019 (4)* | |
H38C | −0.3161 | 0.6602 | 0.2528 | 0.022* | |
C38B | −0.2084 (8) | 0.6724 (5) | 0.4023 (4) | 0.013 (4)* | |
H38D | −0.1794 | 0.6755 | 0.4181 | 0.016* | |
C39A | 0.1339 (9) | 0.6610 (6) | 0.3601 (4) | 0.020 (4)* | |
H39A | 0.1840 | 0.6556 | 0.3518 | 0.024* | |
C39D | −0.0161 (8) | 0.6768 (5) | 0.2833 (4) | 0.012 (4)* | |
H39B | 0.0334 | 0.6762 | 0.2876 | 0.015* | |
C39C | −0.4463 (9) | 0.6561 (6) | 0.3063 (4) | 0.025 (5)* | |
H39C | −0.4960 | 0.6534 | 0.3159 | 0.030* | |
C39B | −0.3005 (8) | 0.6640 (5) | 0.3788 (4) | 0.013 (4)* | |
H39D | −0.3484 | 0.6595 | 0.3748 | 0.015* | |
Cu18 | 0.43790 (10) | 0.99833 (7) | 0.97199 (5) | 0.0153 (5) | |
Br10 | 0.15667 (9) | 1.01675 (7) | 0.73741 (4) | 0.0249 (5) | |
Br11 | 0.04228 (9) | 0.99210 (7) | 1.22653 (5) | 0.0277 (5) | |
N91A | 0.3520 (7) | 0.9932 (5) | 0.9521 (3) | 0.019 (4)* | |
N91B | 0.4579 (7) | 0.9942 (5) | 1.0408 (3) | 0.021 (4)* | |
N92B | 0.4113 (7) | 0.9901 (4) | 1.0198 (3) | 0.015 (3)* | |
N92A | 0.2816 (7) | 0.9847 (4) | 0.9708 (3) | 0.016 (3)* | |
N93B | 0.3458 (6) | 0.9904 (4) | 1.0668 (3) | 0.010 (3)* | |
N93A | 0.2744 (7) | 0.9901 (4) | 0.9190 (3) | 0.015 (3)* | |
N94B | 0.2845 (7) | 0.9904 (4) | 1.0891 (3) | 0.014 (3)* | |
N94A | 0.2368 (7) | 0.9920 (5) | 0.8926 (4) | 0.020 (4)* | |
C91B | 0.2931 (9) | 0.9925 (5) | 1.1172 (4) | 0.016 (4)* | |
H91A | 0.3420 | 0.9923 | 1.1222 | 0.019* | |
C91A | 0.2764 (8) | 0.9961 (5) | 0.8661 (4) | 0.013 (4)* | |
H91B | 0.3284 | 0.9962 | 0.8657 | 0.016* | |
C92A | 0.2458 (8) | 1.0010 (6) | 0.8358 (4) | 0.016 (4)* | |
C92B | 0.2321 (8) | 0.9953 (5) | 1.1422 (4) | 0.014 (4)* | |
C93B | 0.1584 (8) | 0.9951 (5) | 1.1365 (4) | 0.018 (4)* | |
H93A | 0.1481 | 0.9956 | 1.1155 | 0.022* | |
C93A | 0.1710 (8) | 1.0047 (5) | 0.8343 (4) | 0.014 (4)* | |
H93B | 0.1380 | 1.0037 | 0.8535 | 0.017* | |
C94B | 0.1006 (9) | 0.9942 (6) | 1.1611 (4) | 0.022 (5)* | |
H94A | 0.0508 | 0.9948 | 1.1572 | 0.027* | |
C94A | 0.1428 (8) | 1.0101 (5) | 0.8048 (4) | 0.011 (4)* | |
H94B | 0.0912 | 1.0129 | 0.8036 | 0.013* | |
C95A | 0.1926 (9) | 1.0111 (6) | 0.7780 (4) | 0.025 (5)* | |
C95B | 0.1188 (9) | 0.9922 (6) | 1.1920 (4) | 0.023 (5)* | |
C96A | 0.2692 (8) | 1.0105 (5) | 0.7774 (4) | 0.016 (4)* | |
H96A | 0.3021 | 1.0137 | 0.7580 | 0.020* | |
C96B | 0.1909 (9) | 0.9939 (6) | 1.1977 (4) | 0.025 (5)* | |
H96B | 0.2012 | 0.9956 | 1.2183 | 0.030* | |
C97B | 0.2476 (9) | 0.9932 (5) | 1.1731 (4) | 0.017 (4)* | |
H97A | 0.2974 | 0.9912 | 1.1774 | 0.020* | |
C97A | 0.2937 (9) | 1.0048 (5) | 0.8079 (4) | 0.017 (4)* | |
H97B | 0.3452 | 1.0036 | 0.8091 | 0.020* | |
C98A | 0.3434 (8) | 0.9973 (5) | 0.9217 (4) | 0.015 (4)* | |
H98A | 0.3811 | 1.0045 | 0.9041 | 0.018* | |
C98B | 0.4188 (8) | 0.9924 (5) | 1.0694 (4) | 0.010 (4)* | |
H98B | 0.4384 | 0.9924 | 1.0886 | 0.012* | |
C99B | 0.3457 (8) | 0.9876 (5) | 1.0365 (4) | 0.014 (4)* | |
H99A | 0.3023 | 0.9840 | 1.0279 | 0.017* | |
C99A | 0.2396 (8) | 0.9826 (5) | 0.9494 (4) | 0.013 (4)* | |
H99B | 0.1890 | 0.9764 | 0.9547 | 0.015* | |
Cu15 | 0.02186 (11) | 0.89623 (8) | 0.79740 (5) | 0.0166 (5) | |
Cu16 | −0.12793 (11) | 0.88777 (8) | 0.75560 (5) | 0.0179 (5) | |
Br8B | −0.40399 (9) | 0.89745 (6) | 1.03028 (4) | 0.0186 (4) | |
Br8A | 0.41706 (9) | 0.86945 (7) | 0.99818 (5) | 0.0277 (5) | |
Br8D | 0.30030 (9) | 0.87700 (6) | 0.52499 (4) | 0.0199 (4) | |
Br8C | −0.52181 (10) | 0.90764 (7) | 0.55542 (5) | 0.0294 (5) | |
N71A | 0.1191 (7) | 0.8949 (5) | 0.8100 (3) | 0.016 (3)* | |
N71B | −0.0768 (7) | 0.8882 (4) | 0.8190 (3) | 0.014 (3)* | |
N71D | −0.0287 (7) | 0.8960 (5) | 0.7342 (3) | 0.020 (4)* | |
N71C | −0.2244 (6) | 0.8872 (4) | 0.7437 (3) | 0.011 (3)* | |
N72B | −0.1356 (7) | 0.8861 (5) | 0.8033 (4) | 0.023 (4)* | |
N72D | 0.0301 (7) | 0.8986 (4) | 0.7495 (3) | 0.016 (3)* | |
N72C | −0.2895 (7) | 0.8914 (5) | 0.7650 (3) | 0.022 (4)* | |
N72A | 0.1822 (7) | 0.8927 (5) | 0.7884 (3) | 0.019 (3)* | |
N73A | 0.2150 (6) | 0.8892 (4) | 0.8358 (3) | 0.009 (3)* | |
N73B | −0.1771 (7) | 0.8890 (5) | 0.8525 (3) | 0.019 (4)* | |
N73C | −0.3203 (6) | 0.8936 (4) | 0.7162 (3) | 0.010 (3)* | |
N73D | 0.0732 (7) | 0.8931 (5) | 0.7002 (3) | 0.019 (4)* | |
N74B | −0.2326 (7) | 0.8898 (4) | 0.8792 (3) | 0.014 (3)* | |
N74A | 0.2618 (7) | 0.8858 (4) | 0.8585 (3) | 0.014 (3)* | |
N74D | 0.1257 (7) | 0.8920 (4) | 0.6744 (3) | 0.013 (3)* | |
N74C | −0.3691 (7) | 0.8966 (4) | 0.6943 (3) | 0.015 (3)* | |
C71B | −0.2070 (8) | 0.8869 (5) | 0.9055 (4) | 0.012 (4)* | |
H71A | −0.1552 | 0.8824 | 0.9064 | 0.014* | |
C71A | 0.2351 (9) | 0.8786 (5) | 0.8885 (4) | 0.016 (4)* | |
H71B | 0.1837 | 0.8753 | 0.8944 | 0.019* | |
C71D | 0.0998 (9) | 0.8935 (5) | 0.6489 (4) | 0.017 (4)* | |
H71C | 0.0478 | 0.8974 | 0.6483 | 0.021* | |
C71M | −0.3416 (8) | 0.9042 (5) | 0.6643 (4) | 0.012 (4)* | |
H71D | −0.2901 | 0.9078 | 0.6589 | 0.014* | |
C72B | −0.2561 (7) | 0.8903 (5) | 0.9341 (4) | 0.005 (3)* | |
C72A | 0.2808 (8) | 0.8757 (5) | 0.9124 (4) | 0.007 (3)* | |
C72D | 0.1496 (8) | 0.8891 (6) | 0.6197 (4) | 0.016 (4)* | |
C72C | −0.3862 (8) | 0.9074 (5) | 0.6388 (4) | 0.013 (4)* | |
C73D | 0.2258 (8) | 0.8850 (5) | 0.6186 (4) | 0.015 (4)* | |
H73A | 0.2479 | 0.8841 | 0.6374 | 0.018* | |
C73B | −0.3303 (8) | 0.8948 (5) | 0.9352 (4) | 0.015 (4)* | |
H73B | −0.3518 | 0.8974 | 0.9160 | 0.018* | |
C73A | 0.3551 (9) | 0.8869 (6) | 0.9075 (4) | 0.023 (4)* | |
H73C | 0.3780 | 0.8964 | 0.8859 | 0.028* | |
C73C | −0.4608 (8) | 0.8949 (5) | 0.6455 (4) | 0.012 (4)* | |
H73D | −0.4825 | 0.8853 | 0.6673 | 0.014* | |
C74D | 0.2698 (8) | 0.8821 (5) | 0.5904 (4) | 0.011 (4)* | |
H74A | 0.3220 | 0.8810 | 0.5897 | 0.013* | |
C74A | 0.3944 (8) | 0.8848 (5) | 0.9312 (4) | 0.011 (4)* | |
H74B | 0.4438 | 0.8936 | 0.9262 | 0.013* | |
C74B | −0.3770 (9) | 0.8959 (6) | 0.9637 (4) | 0.019 (4)* | |
H74C | −0.4292 | 0.8969 | 0.9645 | 0.023* | |
C74C | −0.5000 (9) | 0.8963 (6) | 0.6216 (4) | 0.018 (4)* | |
H74D | −0.5499 | 0.8884 | 0.6261 | 0.022* | |
C75D | 0.2401 (8) | 0.8806 (5) | 0.5630 (4) | 0.011 (4)* | |
C75A | 0.3649 (9) | 0.8701 (6) | 0.9638 (4) | 0.021 (4)* | |
C75B | −0.3438 (7) | 0.8954 (5) | 0.9906 (4) | 0.007 (3)* | |
C75C | −0.4662 (10) | 0.9100 (7) | 0.5894 (5) | 0.033 (5)* | |
C76B | −0.2693 (8) | 0.8915 (5) | 0.9904 (4) | 0.016 (4)* | |
H76A | −0.2479 | 0.8904 | 1.0094 | 0.019* | |
C76A | 0.2930 (9) | 0.8566 (6) | 0.9713 (5) | 0.029 (5)* | |
H76B | 0.2730 | 0.8452 | 0.9931 | 0.035* | |
C76D | 0.1623 (9) | 0.8857 (6) | 0.5647 (4) | 0.023 (5)* | |
H76C | 0.1397 | 0.8871 | 0.5460 | 0.028* | |
C76C | −0.3943 (9) | 0.9233 (6) | 0.5815 (4) | 0.024 (5)* | |
H76D | −0.3725 | 0.9330 | 0.5597 | 0.029* | |
C77B | −0.2245 (9) | 0.8893 (5) | 0.9617 (4) | 0.017 (4)* | |
H77A | −0.1723 | 0.8871 | 0.9610 | 0.020* | |
C77A | 0.2498 (9) | 0.8603 (6) | 0.9458 (4) | 0.026 (5)* | |
H77B | 0.1999 | 0.8526 | 0.9508 | 0.031* | |
C77C | −0.3563 (10) | 0.9214 (6) | 0.6076 (4) | 0.028 (5)* | |
H77C | −0.3070 | 0.9304 | 0.6033 | 0.033* | |
C77D | 0.1203 (9) | 0.8884 (6) | 0.5915 (4) | 0.019 (4)* | |
H77D | 0.0682 | 0.8900 | 0.5918 | 0.022* | |
C78A | 0.1413 (8) | 0.8940 (5) | 0.8378 (4) | 0.018 (4)* | |
H78A | 0.1094 | 0.8964 | 0.8567 | 0.022* | |
C78C | −0.2455 (8) | 0.8888 (5) | 0.7153 (4) | 0.018 (4)* | |
H78B | −0.2125 | 0.8869 | 0.6965 | 0.022* | |
C78D | −0.0036 (9) | 0.8920 (6) | 0.7050 (4) | 0.022 (4)* | |
H78C | −0.0332 | 0.8887 | 0.6895 | 0.026* | |
C78B | −0.1031 (8) | 0.8909 (5) | 0.8484 (4) | 0.016 (4)* | |
H78D | −0.0743 | 0.8938 | 0.8643 | 0.019* | |
C79D | 0.0916 (8) | 0.8982 (5) | 0.7287 (4) | 0.015 (4)* | |
H79A | 0.1400 | 0.9010 | 0.7330 | 0.018* | |
C79B | −0.1980 (9) | 0.8871 (6) | 0.8229 (4) | 0.022 (5)* | |
H79B | −0.2466 | 0.8865 | 0.8179 | 0.027* | |
C79A | 0.2371 (8) | 0.8897 (5) | 0.8046 (4) | 0.009 (4)* | |
H79C | 0.2874 | 0.8880 | 0.7956 | 0.011* | |
C79C | −0.3445 (8) | 0.8951 (5) | 0.7475 (4) | 0.015 (4)* | |
H79D | −0.3952 | 0.8985 | 0.7557 | 0.018* | |
Cu9 | −0.03342 (11) | 0.78504 (8) | 0.07423 (5) | 0.0214 (6) | |
Cu10 | −0.18386 (11) | 0.77683 (8) | 0.03238 (5) | 0.0188 (5) | |
Br5D | 0.24418 (9) | 0.76818 (6) | −0.19859 (4) | 0.0197 (4) | |
Br5A | 0.36396 (10) | 0.75680 (7) | 0.27443 (5) | 0.0315 (5) | |
Br5B | −0.45539 (9) | 0.78100 (6) | 0.30871 (4) | 0.0214 (5) | |
Br5C | −0.57777 (10) | 0.79704 (7) | −0.16733 (5) | 0.0330 (5) | |
N41D | −0.0850 (7) | 0.7850 (5) | 0.0105 (3) | 0.019 (3)* | |
N41B | −0.1343 (7) | 0.7796 (5) | 0.0958 (4) | 0.022 (4)* | |
N41A | 0.0661 (7) | 0.7812 (5) | 0.0871 (4) | 0.023 (4)* | |
N41C | −0.2803 (7) | 0.7751 (5) | 0.0197 (3) | 0.018 (3)* | |
N42B | −0.1930 (7) | 0.7759 (4) | 0.0792 (3) | 0.014 (3)* | |
N42C | −0.3449 (7) | 0.7744 (5) | 0.0419 (3) | 0.024 (4)* | |
N42D | −0.0255 (7) | 0.7881 (5) | 0.0268 (3) | 0.021 (4)* | |
N42A | 0.1276 (7) | 0.7749 (5) | 0.0660 (4) | 0.024 (4)* | |
N43B | −0.2338 (7) | 0.7767 (5) | 0.1298 (3) | 0.018 (3)* | |
N43A | 0.1584 (7) | 0.7755 (5) | 0.1130 (4) | 0.022 (4)* | |
N43C | −0.3758 (7) | 0.7788 (5) | −0.0051 (4) | 0.024 (4)* | |
N43D | 0.0157 (6) | 0.7853 (4) | −0.0223 (3) | 0.009 (3)* | |
N44B | −0.2888 (7) | 0.7767 (4) | 0.1564 (3) | 0.017 (3)* | |
N44A | 0.2100 (7) | 0.7711 (5) | 0.1350 (3) | 0.018 (3)* | |
N44D | 0.0698 (7) | 0.7831 (5) | −0.0488 (3) | 0.019 (4)* | |
N44C | −0.4240 (7) | 0.7817 (5) | −0.0287 (3) | 0.019 (3)* | |
C41B | −0.2611 (9) | 0.7749 (6) | 0.1821 (4) | 0.021 (4)* | |
H41A | −0.2089 | 0.7729 | 0.1815 | 0.025* | |
C41D | 0.0433 (9) | 0.7842 (6) | −0.0753 (4) | 0.021 (4)* | |
H41B | −0.0086 | 0.7876 | −0.0759 | 0.025* | |
C41C | −0.3954 (9) | 0.7921 (5) | −0.0576 (4) | 0.019 (4)* | |
H41C | −0.3446 | 0.7977 | −0.0627 | 0.022* | |
C41A | 0.1826 (9) | 0.7657 (6) | 0.1644 (4) | 0.022 (4)* | |
H41D | 0.1307 | 0.7642 | 0.1697 | 0.027* | |
C42B | −0.3069 (9) | 0.7756 (6) | 0.2123 (4) | 0.023 (5)* | |
C42A | 0.2276 (9) | 0.7617 (6) | 0.1905 (5) | 0.025 (5)* | |
C42D | 0.0928 (8) | 0.7804 (6) | −0.1041 (4) | 0.016 (4)* | |
C42C | −0.4422 (8) | 0.7954 (5) | −0.0837 (4) | 0.012 (4)* | |
C43D | 0.1716 (8) | 0.7770 (6) | −0.1053 (4) | 0.021 (4)* | |
H43A | 0.1934 | 0.7775 | −0.0867 | 0.025* | |
C43A | 0.3045 (8) | 0.7692 (5) | 0.1834 (4) | 0.014 (4)* | |
H43B | 0.3279 | 0.7749 | 0.1618 | 0.017* | |
C43C | −0.5156 (9) | 0.7816 (6) | −0.0767 (5) | 0.027 (5)* | |
H43C | −0.5375 | 0.7713 | −0.0550 | 0.033* | |
C43B | −0.3865 (7) | 0.7777 (5) | 0.2133 (4) | 0.006 (3)* | |
H43D | −0.4087 | 0.7784 | 0.1946 | 0.007* | |
C44D | 0.2163 (9) | 0.7731 (6) | −0.1330 (4) | 0.019 (4)* | |
H44A | 0.2686 | 0.7697 | −0.1335 | 0.023* | |
C44A | 0.3434 (10) | 0.7678 (6) | 0.2083 (5) | 0.030 (5)* | |
H44B | 0.3944 | 0.7733 | 0.2041 | 0.036* | |
C44B | −0.4303 (9) | 0.7788 (6) | 0.2428 (4) | 0.021 (4)* | |
H44C | −0.4826 | 0.7806 | 0.2439 | 0.025* | |
C44C | −0.5548 (9) | 0.7835 (5) | −0.1024 (4) | 0.018 (4)* | |
H44D | −0.6046 | 0.7755 | −0.0983 | 0.022* | |
C45A | 0.3091 (8) | 0.7584 (6) | 0.2397 (4) | 0.018 (4)* | |
C45B | −0.3971 (8) | 0.7772 (5) | 0.2703 (4) | 0.014 (4)* | |
C45D | 0.1830 (8) | 0.7743 (6) | −0.1602 (4) | 0.016 (4)* | |
C45C | −0.5219 (8) | 0.7968 (5) | −0.1337 (4) | 0.016 (4)* | |
C46B | −0.3186 (8) | 0.7775 (6) | 0.2682 (4) | 0.021 (4)* | |
H46A | −0.2957 | 0.7790 | 0.2862 | 0.026* | |
C46A | 0.2357 (8) | 0.7512 (5) | 0.2474 (4) | 0.014 (4)* | |
H46B | 0.2140 | 0.7448 | 0.2693 | 0.016* | |
C46D | 0.1081 (8) | 0.7768 (6) | −0.1603 (4) | 0.021 (4)* | |
H46C | 0.0873 | 0.7765 | −0.1792 | 0.025* | |
C46C | −0.4532 (9) | 0.8109 (6) | −0.1405 (5) | 0.029 (5)* | |
H46D | −0.4326 | 0.8214 | −0.1623 | 0.034* | |
C47B | −0.2763 (9) | 0.7755 (6) | 0.2389 (4) | 0.019 (4)* | |
H47A | −0.2240 | 0.7741 | 0.2378 | 0.022* | |
C47A | 0.1930 (9) | 0.7534 (6) | 0.2225 (4) | 0.021 (4)* | |
H47B | 0.1416 | 0.7493 | 0.2272 | 0.025* | |
C47C | −0.4111 (9) | 0.8102 (6) | −0.1149 (4) | 0.021 (4)* | |
H47C | −0.3621 | 0.8198 | −0.1196 | 0.026* | |
C47D | 0.0609 (9) | 0.7799 (6) | −0.1308 (4) | 0.024 (5)* | |
H47D | 0.0087 | 0.7816 | −0.1300 | 0.029* | |
C48A | 0.0859 (9) | 0.7806 (5) | 0.1159 (4) | 0.019 (4)* | |
H48A | 0.0539 | 0.7834 | 0.1347 | 0.023* | |
C48C | −0.3009 (9) | 0.7778 (6) | −0.0087 (4) | 0.023 (4)* | |
H48B | −0.2691 | 0.7789 | −0.0282 | 0.027* | |
C48D | −0.0583 (8) | 0.7845 (5) | −0.0191 (4) | 0.017 (4)* | |
H48C | −0.0867 | 0.7836 | −0.0357 | 0.020* | |
C48B | −0.1597 (9) | 0.7785 (6) | 0.1258 (4) | 0.023 (5)* | |
H48D | −0.1305 | 0.7790 | 0.1422 | 0.028* | |
C49D | 0.0339 (9) | 0.7872 (6) | 0.0062 (4) | 0.024 (5)* | |
H49A | 0.0829 | 0.7877 | 0.0108 | 0.029* | |
C49A | 0.1842 (9) | 0.7719 (6) | 0.0813 (4) | 0.025 (5)* | |
H49B | 0.2344 | 0.7679 | 0.0728 | 0.030* | |
C49B | −0.2516 (9) | 0.7753 (6) | 0.1009 (4) | 0.021 (4)* | |
H49C | −0.3006 | 0.7739 | 0.0966 | 0.025* | |
C49C | −0.3974 (9) | 0.7764 (5) | 0.0261 (4) | 0.017 (4)* | |
H49D | −0.4477 | 0.7761 | 0.0353 | 0.020* | |
Cu13 | 0.50916 (10) | 0.88587 (7) | 0.30628 (5) | 0.0151 (5) | |
Cu14 | 0.38513 (10) | 0.88241 (7) | 0.25020 (5) | 0.0145 (5) | |
Br7A | 0.78994 (9) | 0.87568 (7) | 0.53931 (4) | 0.0255 (5) | |
Br7D | 0.90460 (9) | 0.89907 (7) | 0.05076 (5) | 0.0273 (5) | |
Br7C | 0.10450 (9) | 0.90283 (7) | 0.01497 (4) | 0.0247 (5) | |
Br7B | −0.01113 (9) | 0.88465 (7) | 0.50339 (5) | 0.0267 (5) | |
N61A | 0.5948 (7) | 0.8930 (4) | 0.3253 (3) | 0.014 (3)* | |
N61D | 0.4885 (6) | 0.8895 (4) | 0.2366 (3) | 0.011 (3)* | |
N61C | 0.2986 (6) | 0.8787 (4) | 0.2300 (3) | 0.006 (3)* | |
N61B | 0.4048 (7) | 0.8781 (5) | 0.3189 (3) | 0.018 (3)* | |
N62A | 0.6626 (7) | 0.9017 (4) | 0.3070 (3) | 0.016 (3)* | |
N62D | 0.5379 (6) | 0.8934 (4) | 0.2572 (3) | 0.009 (3)* | |
N62C | 0.2278 (7) | 0.8738 (5) | 0.2477 (3) | 0.018 (3)* | |
N62B | 0.3556 (7) | 0.8746 (4) | 0.2987 (3) | 0.012 (3)* | |
N63A | 0.6715 (7) | 0.8972 (4) | 0.3586 (3) | 0.014 (3)* | |
N63D | 0.6005 (6) | 0.8932 (4) | 0.2106 (3) | 0.011 (3)* | |
N63C | 0.2205 (7) | 0.8773 (4) | 0.1965 (3) | 0.016 (3)* | |
N63B | 0.2930 (7) | 0.8757 (4) | 0.3453 (3) | 0.014 (3)* | |
N64A | 0.7088 (7) | 0.8986 (4) | 0.3849 (3) | 0.014 (3)* | |
N64D | 0.6642 (7) | 0.8938 (4) | 0.1890 (3) | 0.014 (3)* | |
N64C | 0.1832 (7) | 0.8812 (4) | 0.1704 (3) | 0.013 (3)* | |
N64B | 0.2288 (7) | 0.8782 (5) | 0.3669 (3) | 0.016 (3)* | |
C61A | 0.6664 (8) | 0.8933 (5) | 0.4115 (4) | 0.011 (4)* | |
H61A | 0.6146 | 0.8920 | 0.4122 | 0.013* | |
C61D | 0.6531 (7) | 0.8909 (5) | 0.1611 (3) | 0.003 (3)* | |
H61B | 0.6045 | 0.8880 | 0.1570 | 0.003* | |
C61C | 0.2220 (9) | 0.8813 (5) | 0.1438 (4) | 0.015 (4)* | |
H61C | 0.2740 | 0.8769 | 0.1440 | 0.018* | |
C61B | 0.2408 (9) | 0.8819 (6) | 0.3944 (4) | 0.019 (4)* | |
H61D | 0.2898 | 0.8829 | 0.3988 | 0.023* | |
C62A | 0.7005 (9) | 0.8894 (6) | 0.4412 (4) | 0.019 (4)* | |
C62D | 0.7140 (8) | 0.8921 (5) | 0.1354 (4) | 0.012 (4)* | |
C62C | 0.1944 (9) | 0.8873 (6) | 0.1128 (4) | 0.022 (4)* | |
C62B | 0.1771 (8) | 0.8846 (5) | 0.4197 (4) | 0.013 (4)* | |
C63A | 0.7737 (8) | 0.8868 (5) | 0.4426 (4) | 0.019 (4)* | |
H63A | 0.8070 | 0.8878 | 0.4235 | 0.023* | |
C63D | 0.7885 (7) | 0.8927 (5) | 0.1410 (4) | 0.009 (4)* | |
H63B | 0.7998 | 0.8925 | 0.1618 | 0.011* | |
C63C | 0.1171 (9) | 0.8905 (6) | 0.1110 (4) | 0.025 (5)* | |
H63C | 0.0834 | 0.8884 | 0.1300 | 0.030* | |
C63B | 0.1056 (7) | 0.8849 (5) | 0.4139 (4) | 0.009 (4)* | |
H63D | 0.0948 | 0.8846 | 0.3931 | 0.011* | |
C64A | 0.8012 (9) | 0.8825 (6) | 0.4718 (4) | 0.023 (5)* | |
H64A | 0.8530 | 0.8815 | 0.4723 | 0.027* | |
C64D | 0.8447 (8) | 0.8936 (5) | 0.1154 (4) | 0.011 (4)* | |
H64B | 0.8946 | 0.8930 | 0.1192 | 0.013* | |
C64C | 0.0915 (9) | 0.8964 (6) | 0.0820 (4) | 0.020 (4)* | |
H64C | 0.0398 | 0.8995 | 0.0808 | 0.024* | |
C64B | 0.0480 (9) | 0.8856 (6) | 0.4391 (4) | 0.021 (4)* | |
H64D | −0.0020 | 0.8861 | 0.4354 | 0.025* | |
C65A | 0.7542 (8) | 0.8798 (5) | 0.4999 (4) | 0.013 (4)* | |
C65D | 0.8295 (8) | 0.8953 (6) | 0.0855 (4) | 0.016 (4)* | |
C65C | 0.1403 (9) | 0.8979 (6) | 0.0543 (4) | 0.026 (5)* | |
C65B | 0.0653 (8) | 0.8857 (5) | 0.4690 (4) | 0.013 (4)* | |
C66A | 0.6771 (9) | 0.8823 (6) | 0.5000 (5) | 0.027 (5)* | |
H66A | 0.6442 | 0.8807 | 0.5193 | 0.033* | |
C66D | 0.7557 (9) | 0.8946 (6) | 0.0796 (5) | 0.028 (5)* | |
H66B | 0.7445 | 0.8954 | 0.0587 | 0.034* | |
C66C | 0.2166 (8) | 0.8929 (5) | 0.0574 (4) | 0.017 (4)* | |
H66C | 0.2507 | 0.8942 | 0.0386 | 0.020* | |
C66B | 0.1376 (8) | 0.8839 (5) | 0.4746 (4) | 0.019 (4)* | |
H66D | 0.1483 | 0.8828 | 0.4957 | 0.023* | |
C67A | 0.6512 (8) | 0.8873 (5) | 0.4696 (4) | 0.009 (4)* | |
H67A | 0.5996 | 0.8894 | 0.4685 | 0.011* | |
C67D | 0.7007 (9) | 0.8927 (6) | 0.1049 (4) | 0.021 (4)* | |
H67B | 0.6512 | 0.8918 | 0.1011 | 0.025* | |
C67C | 0.2436 (9) | 0.8866 (5) | 0.0860 (4) | 0.017 (4)* | |
H67C | 0.2952 | 0.8817 | 0.0874 | 0.021* | |
C67B | 0.1959 (8) | 0.8838 (5) | 0.4497 (4) | 0.012 (4)* | |
H67D | 0.2459 | 0.8832 | 0.4533 | 0.014* | |
C68A | 0.6007 (8) | 0.8907 (5) | 0.3562 (4) | 0.016 (4)* | |
H68A | 0.5620 | 0.8854 | 0.3735 | 0.019* | |
C68D | 0.5284 (8) | 0.8901 (5) | 0.2091 (4) | 0.013 (4)* | |
H68B | 0.5090 | 0.8886 | 0.1902 | 0.015* | |
C68C | 0.2920 (8) | 0.8824 (5) | 0.1994 (4) | 0.015 (4)* | |
H68C | 0.3309 | 0.8877 | 0.1822 | 0.017* | |
C68B | 0.3662 (8) | 0.8793 (5) | 0.3470 (4) | 0.014 (4)* | |
H68D | 0.3862 | 0.8821 | 0.3655 | 0.017* | |
C69A | 0.7043 (10) | 0.9058 (6) | 0.3271 (4) | 0.028 (5)* | |
H69A | 0.7538 | 0.9142 | 0.3210 | 0.034* | |
C69D | 0.6045 (8) | 0.8948 (5) | 0.2416 (4) | 0.016 (4)* | |
H69B | 0.6484 | 0.8965 | 0.2504 | 0.019* | |
C69C | 0.1828 (9) | 0.8728 (5) | 0.2266 (4) | 0.018 (4)* | |
H69C | 0.1312 | 0.8695 | 0.2316 | 0.021* | |
C69B | 0.2896 (9) | 0.8733 (6) | 0.3136 (4) | 0.019 (4)* | |
H69D | 0.2461 | 0.8710 | 0.3047 | 0.023* | |
Cu11 | 0.45500 (11) | 0.77747 (7) | 0.58326 (5) | 0.0163 (5) | |
Cu12 | 0.33176 (11) | 0.77251 (7) | 0.52770 (5) | 0.0174 (5) | |
Br6C | 0.05108 (10) | 0.79399 (7) | 0.29293 (5) | 0.0289 (5) | |
Br6D | 0.85261 (9) | 0.79058 (7) | 0.32849 (5) | 0.0289 (5) | |
Br6A | 0.73466 (10) | 0.76636 (7) | 0.81702 (5) | 0.0275 (5) | |
Br6B | −0.06586 (9) | 0.77611 (7) | 0.78006 (5) | 0.0295 (5) | |
N51B | 0.3497 (7) | 0.7694 (4) | 0.5968 (3) | 0.014 (3)* | |
N51C | 0.2440 (7) | 0.7696 (5) | 0.5075 (3) | 0.020 (4)* | |
N51A | 0.5406 (7) | 0.7850 (5) | 0.6032 (3) | 0.019 (4)* | |
N51D | 0.4366 (7) | 0.7795 (5) | 0.5145 (3) | 0.017 (3)* | |
N52B | 0.3020 (7) | 0.7658 (5) | 0.5754 (3) | 0.019 (4)* | |
N52A | 0.6091 (7) | 0.7953 (5) | 0.5848 (4) | 0.022 (4)* | |
N52C | 0.1744 (8) | 0.7649 (5) | 0.5258 (4) | 0.029 (4)* | |
N52D | 0.4852 (7) | 0.7848 (5) | 0.5355 (3) | 0.020 (4)* | |
N53D | 0.5480 (7) | 0.7830 (5) | 0.4890 (3) | 0.017 (3)* | |
N53B | 0.2404 (7) | 0.7687 (5) | 0.6223 (3) | 0.016 (3)* | |
N53A | 0.6182 (7) | 0.7924 (5) | 0.6348 (3) | 0.018 (3)* | |
N53C | 0.1649 (7) | 0.7685 (5) | 0.4748 (4) | 0.021 (4)* | |
N54D | 0.6123 (7) | 0.7843 (5) | 0.4662 (3) | 0.017 (3)* | |
N54B | 0.1768 (6) | 0.7703 (4) | 0.6439 (3) | 0.010 (3)* | |
N54C | 0.1276 (8) | 0.7709 (5) | 0.4483 (4) | 0.032 (4)* | |
N54A | 0.6541 (7) | 0.7904 (4) | 0.6622 (3) | 0.014 (3)* | |
C51D | 0.5987 (9) | 0.7816 (6) | 0.4385 (4) | 0.019 (4)* | |
H51A | 0.5499 | 0.7794 | 0.4344 | 0.023* | |
C51B | 0.1881 (8) | 0.7737 (5) | 0.6717 (4) | 0.014 (4)* | |
H51B | 0.2369 | 0.7747 | 0.6764 | 0.017* | |
C51A | 0.6138 (9) | 0.7870 (5) | 0.6890 (4) | 0.017 (4)* | |
H51C | 0.5618 | 0.7880 | 0.6893 | 0.020* | |
C51C | 0.1709 (8) | 0.7706 (5) | 0.4212 (4) | 0.014 (4)* | |
H51D | 0.2229 | 0.7663 | 0.4215 | 0.017* | |
C52D | 0.6630 (8) | 0.7820 (5) | 0.4130 (4) | 0.013 (4)* | |
C52C | 0.1408 (7) | 0.7768 (5) | 0.3912 (4) | 0.005 (3)* | |
C52B | 0.1238 (8) | 0.7760 (6) | 0.6963 (4) | 0.015 (4)* | |
C52A | 0.6445 (8) | 0.7817 (5) | 0.7191 (4) | 0.015 (4)* | |
C53D | 0.7357 (8) | 0.7833 (5) | 0.4192 (4) | 0.018 (4)* | |
H53A | 0.7458 | 0.7828 | 0.4403 | 0.021* | |
C53B | 0.0514 (8) | 0.7775 (6) | 0.6903 (4) | 0.022 (4)* | |
H53B | 0.0408 | 0.7783 | 0.6693 | 0.026* | |
C53C | 0.0647 (9) | 0.7846 (6) | 0.3896 (4) | 0.025 (5)* | |
H53C | 0.0316 | 0.7858 | 0.4084 | 0.030* | |
C53A | 0.7220 (9) | 0.7795 (6) | 0.7200 (5) | 0.026 (5)* | |
H53D | 0.7559 | 0.7813 | 0.7011 | 0.031* | |
C54D | 0.7925 (9) | 0.7855 (6) | 0.3942 (4) | 0.022 (4)* | |
H54A | 0.8422 | 0.7863 | 0.3978 | 0.026* | |
C54C | 0.0381 (9) | 0.7907 (6) | 0.3600 (4) | 0.019 (4)* | |
H54B | −0.0132 | 0.7967 | 0.3581 | 0.022* | |
C54B | −0.0065 (9) | 0.7777 (6) | 0.7155 (4) | 0.022 (4)* | |
H54C | −0.0567 | 0.7784 | 0.7121 | 0.026* | |
C54A | 0.7463 (9) | 0.7746 (5) | 0.7500 (4) | 0.018 (4)* | |
H54D | 0.7978 | 0.7734 | 0.7512 | 0.021* | |
C55B | 0.0124 (9) | 0.7770 (6) | 0.7451 (4) | 0.022 (5)* | |
C55C | 0.0887 (8) | 0.7877 (5) | 0.3335 (4) | 0.012 (4)* | |
C55D | 0.7757 (9) | 0.7864 (6) | 0.3636 (4) | 0.021 (4)* | |
C55A | 0.6988 (8) | 0.7716 (6) | 0.7777 (4) | 0.019 (4)* | |
C56C | 0.1645 (8) | 0.7800 (5) | 0.3332 (4) | 0.014 (4)* | |
H56A | 0.1969 | 0.7781 | 0.3143 | 0.017* | |
C56D | 0.7032 (8) | 0.7837 (5) | 0.3578 (4) | 0.016 (4)* | |
H56B | 0.6927 | 0.7839 | 0.3369 | 0.019* | |
C56A | 0.6214 (8) | 0.7721 (5) | 0.7771 (4) | 0.017 (4)* | |
H56C | 0.5881 | 0.7682 | 0.7964 | 0.020* | |
C56B | 0.0821 (9) | 0.7766 (6) | 0.7511 (5) | 0.028 (5)* | |
H56D | 0.0924 | 0.7758 | 0.7722 | 0.033* | |
C57D | 0.6469 (9) | 0.7808 (6) | 0.3831 (4) | 0.019 (4)* | |
H57A | 0.5977 | 0.7779 | 0.3798 | 0.023* | |
C57C | 0.1891 (10) | 0.7754 (6) | 0.3629 (4) | 0.028 (5)* | |
H57B | 0.2408 | 0.7710 | 0.3643 | 0.034* | |
C57A | 0.5955 (9) | 0.7788 (6) | 0.7468 (4) | 0.026 (5)* | |
H57C | 0.5439 | 0.7813 | 0.7455 | 0.032* | |
C57B | 0.1381 (9) | 0.7775 (6) | 0.7266 (4) | 0.020 (4)* | |
H57D | 0.1875 | 0.7791 | 0.7304 | 0.024* | |
C58C | 0.1292 (9) | 0.7659 (6) | 0.5047 (4) | 0.022 (4)* | |
H58A | 0.0772 | 0.7650 | 0.5098 | 0.026* | |
C58B | 0.3147 (9) | 0.7705 (6) | 0.6248 (4) | 0.022 (4)* | |
H58B | 0.3355 | 0.7721 | 0.6433 | 0.027* | |
C58A | 0.5479 (8) | 0.7850 (5) | 0.6326 (4) | 0.014 (4)* | |
H58C | 0.5094 | 0.7806 | 0.6500 | 0.017* | |
C58D | 0.4759 (8) | 0.7791 (5) | 0.4867 (4) | 0.016 (4)* | |
H58D | 0.4570 | 0.7764 | 0.4679 | 0.020* | |
C59B | 0.2351 (8) | 0.7642 (5) | 0.5928 (4) | 0.014 (4)* | |
H59A | 0.1905 | 0.7603 | 0.5852 | 0.017* | |
C59D | 0.5489 (9) | 0.7878 (5) | 0.5193 (4) | 0.018 (4)* | |
H59B | 0.5920 | 0.7928 | 0.5274 | 0.021* | |
C59C | 0.2392 (8) | 0.7720 (5) | 0.4768 (4) | 0.017 (4)* | |
H59C | 0.2784 | 0.7755 | 0.4596 | 0.020* | |
C59A | 0.6536 (9) | 0.7988 (6) | 0.6056 (4) | 0.020 (4)* | |
H59D | 0.7041 | 0.8052 | 0.6001 | 0.025* | |
Cu1 | 0.35780 (11) | 0.55029 (8) | 0.13983 (5) | 0.0188 (5) | |
Cu2 | 0.23038 (11) | 0.54524 (8) | 0.08531 (5) | 0.0226 (5) | |
Br1D | 0.74265 (10) | 0.57741 (7) | −0.11888 (5) | 0.0335 (5) | |
Br1C | −0.05643 (10) | 0.57445 (7) | −0.15058 (5) | 0.0334 (5) | |
Br1B | −0.16056 (10) | 0.56481 (7) | 0.33528 (5) | 0.0313 (5) | |
Br1A | 0.65122 (11) | 0.52883 (9) | 0.37221 (5) | 0.0454 (6) | |
N1B | 0.2560 (7) | 0.5427 (4) | 0.1544 (3) | 0.016 (3)* | |
N1C | 0.1442 (7) | 0.5456 (5) | 0.0649 (3) | 0.020 (3)* | |
N1A | 0.4449 (6) | 0.5569 (4) | 0.1582 (3) | 0.012 (3)* | |
N1D | 0.3349 (7) | 0.5490 (4) | 0.0726 (3) | 0.018 (3)* | |
N2C | 0.0742 (7) | 0.5473 (4) | 0.0816 (3) | 0.017 (3)* | |
N2D | 0.3859 (7) | 0.5501 (5) | 0.0932 (4) | 0.028 (4)* | |
N2B | 0.2040 (7) | 0.5390 (5) | 0.1335 (3) | 0.024 (4)* | |
N2A | 0.5138 (7) | 0.5642 (5) | 0.1403 (3) | 0.020 (3)* | |
N3B | 0.1437 (7) | 0.5429 (4) | 0.1798 (3) | 0.015 (3)* | |
N3D | 0.4448 (7) | 0.5529 (4) | 0.0457 (3) | 0.017 (3)* | |
N3C | 0.0653 (7) | 0.5488 (4) | 0.0308 (3) | 0.019 (3)* | |
N3A | 0.5271 (7) | 0.5563 (4) | 0.1908 (3) | 0.018 (3)* | |
N4D | 0.5071 (6) | 0.5571 (4) | 0.0217 (3) | 0.014 (3)* | |
N4C | 0.0228 (7) | 0.5524 (5) | 0.0051 (4) | 0.028 (4)* | |
N4B | 0.0786 (7) | 0.5461 (5) | 0.2017 (3) | 0.021 (3)* | |
N4A | 0.5641 (7) | 0.5520 (5) | 0.2175 (4) | 0.025 (4)* | |
C1D | 0.4932 (8) | 0.5562 (5) | −0.0069 (4) | 0.015 (4)* | |
H1DA | 0.4445 | 0.5532 | −0.0109 | 0.018* | |
C1A | 0.5232 (9) | 0.5456 (5) | 0.2457 (4) | 0.018 (4)* | |
H1AA | 0.4714 | 0.5438 | 0.2471 | 0.022* | |
C1B | 0.0912 (8) | 0.5423 (5) | 0.2301 (4) | 0.014 (4)* | |
H1BA | 0.1403 | 0.5357 | 0.2356 | 0.017* | |
C1C | 0.0671 (9) | 0.5513 (6) | −0.0216 (4) | 0.027 (5)* | |
H1CA | 0.1191 | 0.5474 | −0.0213 | 0.032* | |
C2D | 0.5554 (8) | 0.5599 (5) | −0.0328 (4) | 0.015 (4)* | |
C2C | 0.0349 (5) | 0.5562 (4) | −0.0524 (2) | 0.019 (4)* | |
C3C | −0.0405 (5) | 0.5647 (4) | −0.0546 (2) | 0.020 (4)* | |
H3CA | −0.0738 | 0.5667 | −0.0360 | 0.024* | |
C4C | −0.0672 (4) | 0.5704 (4) | −0.0840 (3) | 0.018 (4)* | |
H4CA | −0.1188 | 0.5763 | −0.0855 | 0.022* | |
C5C | −0.0185 (5) | 0.5676 (4) | −0.1113 (2) | 0.022 (4)* | |
C6C | 0.0569 (5) | 0.5591 (4) | −0.1091 (2) | 0.020 (4)* | |
H6CA | 0.0901 | 0.5571 | −0.1278 | 0.025* | |
C7C | 0.0836 (4) | 0.5533 (4) | −0.0797 (3) | 0.029 (5)* | |
H7CA | 0.1351 | 0.5475 | −0.0782 | 0.034* | |
C2B | 0.0296 (8) | 0.5483 (5) | 0.2552 (4) | 0.010 (3)* | |
C2A | 0.5579 (9) | 0.5414 (6) | 0.2748 (4) | 0.024 (4)* | |
C3D | 0.6285 (8) | 0.5618 (5) | −0.0263 (4) | 0.018 (4)* | |
H3DA | 0.6395 | 0.5594 | −0.0051 | 0.021* | |
C3B | −0.0395 (9) | 0.5606 (6) | 0.2473 (5) | 0.029 (5)* | |
H3BA | −0.0485 | 0.5656 | 0.2255 | 0.035* | |
C3A | 0.6317 (9) | 0.5433 (6) | 0.2746 (4) | 0.024 (4)* | |
H3AA | 0.6631 | 0.5471 | 0.2548 | 0.029* | |
C4D | 0.6845 (9) | 0.5673 (6) | −0.0530 (4) | 0.023 (4)* | |
H4DA | 0.7343 | 0.5692 | −0.0500 | 0.028* | |
C4A | 0.6633 (9) | 0.5397 (5) | 0.3044 (4) | 0.019 (4)* | |
H4AA | 0.7142 | 0.5427 | 0.3048 | 0.023* | |
C4B | −0.0997 (8) | 0.5663 (5) | 0.2713 (4) | 0.016 (4)* | |
H4BA | −0.1493 | 0.5738 | 0.2666 | 0.020* | |
C5B | −0.0793 (8) | 0.5598 (5) | 0.3025 (4) | 0.011 (4)* | |
C5D | 0.6661 (9) | 0.5699 (6) | −0.0836 (4) | 0.026 (5)* | |
C5A | 0.6129 (9) | 0.5315 (6) | 0.3321 (5) | 0.031 (5)* | |
C6D | 0.5924 (8) | 0.5658 (6) | −0.0904 (4) | 0.025 (4)* | |
H6DA | 0.5806 | 0.5663 | −0.1112 | 0.030* | |
C6A | 0.5374 (9) | 0.5293 (6) | 0.3333 (4) | 0.025 (4)* | |
H6AA | 0.5058 | 0.5241 | 0.3531 | 0.030* | |
C6B | −0.0108 (8) | 0.5497 (6) | 0.3103 (4) | 0.025 (4)* | |
H6BA | −0.0002 | 0.5475 | 0.3315 | 0.030* | |
C7D | 0.5389 (9) | 0.5610 (6) | −0.0621 (4) | 0.020 (4)* | |
H7DA | 0.4890 | 0.5584 | −0.0645 | 0.024* | |
C7B | 0.0451 (9) | 0.5425 (6) | 0.2862 (4) | 0.029 (5)* | |
H7BA | 0.0942 | 0.5336 | 0.2913 | 0.035* | |
C7A | 0.5101 (9) | 0.5351 (5) | 0.3036 (4) | 0.019 (4)* | |
H7AA | 0.4586 | 0.5348 | 0.3031 | 0.023* | |
C8D | 0.3718 (8) | 0.5514 (5) | 0.0436 (4) | 0.017 (4)* | |
H8DA | 0.3508 | 0.5520 | 0.0246 | 0.021* | |
C8B | 0.2181 (8) | 0.5443 (6) | 0.1814 (4) | 0.022 (4)* | |
H8BA | 0.2384 | 0.5462 | 0.2000 | 0.027* | |
C8A | 0.4562 (8) | 0.5520 (5) | 0.1890 (4) | 0.018 (4)* | |
H8AA | 0.4189 | 0.5463 | 0.2069 | 0.022* | |
C8C | 0.1386 (9) | 0.5459 (5) | 0.0338 (4) | 0.021 (4)* | |
H8CA | 0.1783 | 0.5443 | 0.0174 | 0.025* | |
C9B | 0.1397 (9) | 0.5382 (6) | 0.1497 (4) | 0.026 (4)* | |
H9BA | 0.0954 | 0.5349 | 0.1418 | 0.031* | |
C9D | 0.4511 (8) | 0.5537 (5) | 0.0758 (4) | 0.015 (4)* | |
H9DA | 0.4958 | 0.5564 | 0.0837 | 0.018* | |
C9C | 0.0252 (9) | 0.5505 (5) | 0.0607 (4) | 0.020 (4)* | |
H9CA | −0.0270 | 0.5534 | 0.0653 | 0.024* | |
C9A | 0.5596 (8) | 0.5642 (5) | 0.1605 (4) | 0.008 (3)* | |
H9AA | 0.6104 | 0.5693 | 0.1544 | 0.009* | |
Cu3 | 0.86214 (11) | 0.57022 (8) | 0.62840 (5) | 0.0214 (5) | |
Cu4 | 0.71345 (11) | 0.56071 (7) | 0.58522 (5) | 0.0181 (5) | |
Br2B | 0.43864 (9) | 0.55913 (6) | 0.86268 (4) | 0.0235 (4) | |
Br2A | 1.26173 (10) | 0.53914 (7) | 0.82869 (5) | 0.0309 (5) | |
Br2D | 1.15765 (11) | 0.53937 (7) | 0.36053 (5) | 0.0343 (5) | |
Br2C | 0.33700 (13) | 0.57141 (9) | 0.38151 (7) | 0.0671 (8) | |
N11D | 0.8134 (7) | 0.5692 (5) | 0.5642 (3) | 0.017 (3)* | |
N11A | 0.9617 (6) | 0.5663 (4) | 0.6418 (3) | 0.013 (3)* | |
N11B | 0.7627 (7) | 0.5676 (4) | 0.6479 (3) | 0.018 (3)* | |
N11C | 0.6213 (7) | 0.5522 (5) | 0.5727 (4) | 0.024 (4)* | |
N12B | 0.7015 (7) | 0.5616 (4) | 0.6325 (3) | 0.016 (3)* | |
N12D | 0.8694 (7) | 0.5728 (5) | 0.5810 (3) | 0.021 (3)* | |
N12C | 0.5546 (7) | 0.5484 (5) | 0.5948 (4) | 0.026 (4)* | |
N12A | 1.0222 (7) | 0.5571 (5) | 0.6202 (4) | 0.027 (4)* | |
N13B | 0.6624 (7) | 0.5612 (4) | 0.6817 (3) | 0.014 (3)* | |
N13A | 1.0554 (7) | 0.5595 (5) | 0.6661 (4) | 0.024 (4)* | |
N13D | 0.9184 (7) | 0.5670 (4) | 0.5321 (3) | 0.015 (3)* | |
N13C | 0.5296 (7) | 0.5514 (5) | 0.5453 (3) | 0.020 (3)* | |
N14B | 0.6082 (7) | 0.5585 (4) | 0.7089 (3) | 0.017 (3)* | |
N14C | 1.1076 (7) | 0.5556 (5) | 0.6888 (3) | 0.021 (3)* | |
N14D | 0.9725 (7) | 0.5613 (4) | 0.5077 (3) | 0.015 (3)* | |
N14A | 0.4831 (7) | 0.5537 (5) | 0.5220 (4) | 0.023 (4)* | |
C11A | 1.0758 (9) | 0.5498 (5) | 0.7193 (4) | 0.017 (4)* | |
H11A | 1.0237 | 0.5490 | 0.7244 | 0.020* | |
C11B | 0.6356 (9) | 0.5586 (5) | 0.7341 (4) | 0.019 (4)* | |
H11B | 0.6875 | 0.5581 | 0.7338 | 0.023* | |
C11C | 0.5132 (9) | 0.5604 (6) | 0.4933 (4) | 0.022 (4)* | |
H11C | 0.5650 | 0.5630 | 0.4891 | 0.027* | |
C11D | 0.9525 (9) | 0.5674 (5) | 0.4800 (4) | 0.019 (4)* | |
H11D | 0.9022 | 0.5771 | 0.4772 | 0.023* | |
C12A | 1.1233 (10) | 0.5449 (7) | 0.7442 (5) | 0.035 (5)* | |
C12C | 0.4709 (9) | 0.5644 (6) | 0.4661 (4) | 0.022 (4)* | |
C12B | 0.5838 (8) | 0.5594 (5) | 0.7648 (4) | 0.016 (4)* | |
C12D | 1.0034 (9) | 0.5600 (6) | 0.4523 (4) | 0.020 (4)* | |
C13D | 1.0809 (8) | 0.5495 (6) | 0.4523 (4) | 0.024 (4)* | |
H13A | 1.1009 | 0.5456 | 0.4720 | 0.029* | |
C13B | 0.5065 (8) | 0.5588 (6) | 0.7666 (4) | 0.022 (4)* | |
H13B | 0.4848 | 0.5585 | 0.7480 | 0.026* | |
C13A | 1.2028 (9) | 0.5486 (6) | 0.7367 (5) | 0.032 (5)* | |
H13C | 1.2267 | 0.5522 | 0.7153 | 0.039* | |
C13C | 0.3942 (10) | 0.5552 (6) | 0.4740 (5) | 0.038 (5)* | |
H13D | 0.3697 | 0.5487 | 0.4953 | 0.046* | |
C14C | 0.3589 (12) | 0.5570 (7) | 0.4464 (5) | 0.052 (6)* | |
H14A | 0.3092 | 0.5488 | 0.4497 | 0.062* | |
C14D | 1.1288 (9) | 0.5447 (6) | 0.4259 (4) | 0.022 (4)* | |
H14B | 1.1808 | 0.5391 | 0.4263 | 0.026* | |
C14B | 0.4622 (9) | 0.5589 (5) | 0.7953 (4) | 0.018 (4)* | |
H14C | 0.4100 | 0.5589 | 0.7972 | 0.022* | |
C14A | 1.2431 (9) | 0.5465 (5) | 0.7631 (4) | 0.017 (4)* | |
H14D | 1.2951 | 0.5487 | 0.7595 | 0.020* | |
C15B | 0.4996 (9) | 0.5588 (6) | 0.8213 (5) | 0.029 (5)* | |
C15C | 0.3924 (10) | 0.5697 (6) | 0.4158 (5) | 0.033 (5)* | |
C15A | 1.2055 (9) | 0.5411 (6) | 0.7941 (4) | 0.028 (5)* | |
C15D | 1.0965 (10) | 0.5484 (6) | 0.4001 (5) | 0.035 (5)* | |
C16D | 1.0215 (9) | 0.5586 (6) | 0.3969 (5) | 0.032 (5)* | |
H16A | 1.0036 | 0.5621 | 0.3767 | 0.038* | |
C16A | 1.1298 (8) | 0.5379 (5) | 0.8006 (4) | 0.020 (4)* | |
H16B | 1.1059 | 0.5341 | 0.8221 | 0.024* | |
C16C | 0.4650 (11) | 0.5784 (7) | 0.4080 (5) | 0.049 (6)* | |
H16C | 0.4876 | 0.5854 | 0.3862 | 0.059* | |
C17A | 1.0902 (9) | 0.5403 (6) | 0.7758 (4) | 0.020 (4)* | |
H17A | 1.0382 | 0.5387 | 0.7801 | 0.024* | |
C17B | 0.6185 (9) | 0.5583 (6) | 0.7920 (4) | 0.026 (5)* | |
H17B | 0.6708 | 0.5574 | 0.7899 | 0.031* | |
C17C | 0.5060 (10) | 0.5765 (6) | 0.4349 (4) | 0.029 (5)* | |
H17C | 0.5563 | 0.5834 | 0.4311 | 0.035* | |
C17D | 0.9733 (10) | 0.5634 (6) | 0.4243 (5) | 0.033 (5)* | |
H17D | 0.9215 | 0.5689 | 0.4235 | 0.039* | |
C18D | 0.8412 (9) | 0.5670 (6) | 0.5345 (5) | 0.028 (5)* | |
H18A | 0.8136 | 0.5657 | 0.5178 | 0.034* | |
C18A | 0.9824 (9) | 0.5673 (6) | 0.6698 (4) | 0.022 (4)* | |
H18B | 0.9518 | 0.5725 | 0.6884 | 0.026* | |
C18C | 0.6040 (8) | 0.5542 (5) | 0.5435 (4) | 0.013 (4)* | |
H18C | 0.6380 | 0.5571 | 0.5245 | 0.016* | |
C18B | 0.7346 (9) | 0.5672 (6) | 0.6776 (4) | 0.023 (4)* | |
H18D | 0.7618 | 0.5707 | 0.6938 | 0.027* | |
C19D | 0.9325 (9) | 0.5702 (6) | 0.5618 (4) | 0.021 (4)* | |
H19A | 0.9803 | 0.5706 | 0.5678 | 0.026* | |
C19A | 1.0800 (9) | 0.5536 (5) | 0.6363 (4) | 0.019 (4)* | |
H19B | 1.1302 | 0.5479 | 0.6282 | 0.023* | |
C19C | 0.5057 (9) | 0.5475 (6) | 0.5775 (4) | 0.024 (4)* | |
H19C | 0.4554 | 0.5443 | 0.5860 | 0.029* | |
C19B | 0.6419 (10) | 0.5581 (6) | 0.6528 (5) | 0.031 (5)* | |
H19D | 0.5938 | 0.5542 | 0.6487 | 0.037* | |
C16B | 0.5777 (8) | 0.5584 (6) | 0.8231 (4) | 0.022 (4)* | |
H16D | 0.5991 | 0.5582 | 0.8419 | 0.027* | |
S1 | 0.9881 (3) | 1.08913 (17) | 0.07708 (13) | 0.0247 (12) | |
O1 | 0.9165 (7) | 1.1040 (5) | 0.0678 (3) | 0.047 (4) | |
F1 | 1.0834 (6) | 1.0197 (4) | 0.0695 (3) | 0.046 (3) | |
S2 | 0.4825 (2) | 0.00576 (16) | 0.15399 (11) | 0.0178 (11) | |
F2 | 1.0073 (9) | 1.0402 (6) | 0.0359 (4) | 0.115 (6) | |
O2 | 1.0439 (7) | 1.1182 (5) | 0.0602 (4) | 0.071 (5) | |
O3 | 0.9921 (8) | 1.0742 (5) | 0.1113 (4) | 0.062 (5) | |
F3 | 0.9719 (9) | 1.0028 (6) | 0.0822 (5) | 0.121 (6) | |
S3 | −0.1172 (3) | 0.87289 (17) | 0.63001 (13) | 0.0258 (12) | |
F4 | 0.5349 (6) | 0.0803 (4) | 0.1619 (3) | 0.045 (3) | |
O4 | 0.5562 (6) | −0.0170 (4) | 0.1547 (3) | 0.031 (3) | |
S4 | 0.4651 (2) | 0.87686 (16) | 0.12357 (11) | 0.0175 (11) | |
F5 | 0.4195 (6) | 0.0744 (4) | 0.1790 (3) | 0.046 (3) | |
O5 | 0.4664 (6) | 0.0331 (4) | 0.1226 (3) | 0.029 (3) | |
S5 | 0.9360 (2) | 0.98065 (17) | 0.35360 (13) | 0.0243 (12) | |
O6 | 0.4253 (6) | −0.0227 (4) | 0.1724 (3) | 0.026 (3) | |
F6 | 0.5016 (6) | 0.0301 (4) | 0.2056 (3) | 0.047 (3) | |
S6 | 0.4294 (2) | 0.89445 (16) | 0.43114 (11) | 0.0150 (10) | |
O7 | −0.0618 (7) | 0.9014 (5) | 0.6126 (4) | 0.071 (5) | |
F7 | −0.1014 (9) | 0.8191 (6) | 0.5912 (5) | 0.129 (6) | |
S7 | −0.0913 (3) | 0.69330 (17) | 0.47609 (13) | 0.0258 (12) | |
S8 | 0.6762 (2) | 0.32974 (16) | 0.01105 (11) | 0.0179 (10) | |
F8 | −0.0223 (6) | 0.8023 (4) | 0.6228 (3) | 0.045 (3) | |
O8 | −0.1134 (8) | 0.8594 (6) | 0.6639 (4) | 0.066 (5) | |
S9 | 0.4133 (2) | 0.76467 (16) | 0.40216 (12) | 0.0200 (11) | |
O9 | −0.1888 (6) | 0.8866 (4) | 0.6208 (3) | 0.038 (4) | |
F9 | −0.1323 (9) | 0.7851 (6) | 0.6378 (5) | 0.117 (6) | |
O10 | 0.3912 (6) | 0.8991 (4) | 0.1221 (3) | 0.031 (3) | |
F10 | 0.4180 (6) | 0.7996 (4) | 0.1170 (3) | 0.048 (3) | |
S10 | 0.6244 (2) | 0.21363 (17) | 0.29118 (12) | 0.0219 (11) | |
F11 | 0.4489 (6) | 0.8494 (4) | 0.0728 (3) | 0.048 (3) | |
O11 | 0.4818 (7) | 0.8508 (5) | 0.1553 (3) | 0.039 (4) | |
S11 | 0.9583 (3) | 0.80127 (17) | 0.19885 (13) | 0.0283 (13) | |
O12 | 0.5213 (6) | 0.9056 (4) | 0.1052 (3) | 0.026 (3) | |
F12 | 0.5317 (6) | 0.8084 (4) | 0.1005 (3) | 0.050 (3) | |
S12 | 0.1719 (3) | 0.23808 (17) | 0.09345 (14) | 0.0289 (13) | |
O13 | 0.9923 (7) | 1.0098 (5) | 0.3381 (4) | 0.066 (5) | |
F13 | 0.9181 (10) | 0.8945 (6) | 0.3584 (5) | 0.139 (7) | |
S13 | 0.6401 (2) | 0.34399 (17) | 0.32052 (12) | 0.0205 (11) | |
O14 | 0.9380 (9) | 0.9665 (6) | 0.3879 (4) | 0.078 (5) | |
F14 | 0.9563 (9) | 0.9291 (6) | 0.3131 (4) | 0.115 (6) | |
S14 | 0.7804 (3) | 0.65299 (18) | 0.18461 (14) | 0.0298 (13) | |
F15 | 1.0310 (6) | 0.9108 (4) | 0.3457 (3) | 0.062 (4) | |
O15 | 0.8643 (7) | 0.9948 (5) | 0.3451 (3) | 0.047 (4) | |
S15 | 0.8508 (2) | 0.58378 (17) | 0.75330 (13) | 0.0287 (12) | |
O16 | 0.5023 (6) | 0.8725 (4) | 0.4325 (3) | 0.029 (3) | |
F16 | 0.4784 (5) | 0.9715 (4) | 0.4367 (3) | 0.042 (3) | |
S16 | 0.3000 (3) | 0.54890 (17) | −0.04637 (12) | 0.0260 (12) | |
F17 | 0.3652 (6) | 0.9631 (4) | 0.4555 (3) | 0.047 (3) | |
O17 | 0.4110 (6) | 0.9218 (4) | 0.3994 (3) | 0.028 (3) | |
S17 | 0.2844 (3) | 0.55870 (19) | 0.26874 (14) | 0.0354 (14) | |
O18 | 0.3728 (6) | 0.8657 (4) | 0.4497 (3) | 0.027 (3) | |
F18 | 0.4487 (6) | 0.9215 (4) | 0.4817 (3) | 0.049 (3) | |
S18 | 0.7456 (3) | 0.54639 (18) | 0.45846 (14) | 0.0315 (13) | |
O19 | −0.0936 (9) | 0.7075 (6) | 0.4416 (4) | 0.077 (5) | |
F19 | −0.0736 (9) | 0.7780 (6) | 0.4747 (5) | 0.131 (6) | |
O20 | −0.0206 (7) | 0.6786 (5) | 0.4848 (4) | 0.060 (5) | |
F20 | −0.1132 (9) | 0.7399 (6) | 0.5192 (4) | 0.115 (6) | |
F21 | −0.1836 (6) | 0.7636 (4) | 0.4863 (3) | 0.062 (4) | |
O21 | −0.1488 (7) | 0.6650 (5) | 0.4896 (4) | 0.062 (5) | |
O22 | 0.7340 (6) | 0.3561 (4) | −0.0077 (3) | 0.024 (3) | |
F22 | 0.6211 (6) | 0.2549 (4) | 0.0063 (3) | 0.057 (4) | |
F23 | 0.6533 (6) | 0.3021 (4) | −0.0389 (3) | 0.051 (3) | |
O23 | 0.6914 (7) | 0.3029 (5) | 0.0427 (3) | 0.044 (4) | |
F24 | 0.7357 (6) | 0.2587 (4) | −0.0114 (3) | 0.050 (3) | |
O24 | 0.6053 (6) | 0.3547 (4) | 0.0101 (3) | 0.030 (3) | |
O25 | 0.3399 (6) | 0.7847 (4) | 0.4018 (3) | 0.032 (3) | |
F25 | 0.3658 (6) | 0.6887 (4) | 0.3952 (3) | 0.061 (4) | |
O26 | 0.4310 (7) | 0.7383 (4) | 0.4333 (3) | 0.037 (4) | |
F26 | 0.4812 (6) | 0.6979 (4) | 0.3765 (3) | 0.056 (4) | |
F27 | 0.3942 (6) | 0.7397 (4) | 0.3511 (3) | 0.057 (4) | |
O27 | 0.4690 (6) | 0.7946 (4) | 0.3836 (3) | 0.030 (3) | |
O28 | 0.6403 (6) | 0.1890 (4) | 0.3230 (3) | 0.035 (4) | |
F28 | 0.5767 (6) | 0.1377 (4) | 0.2858 (3) | 0.050 (3) | |
F29 | 0.6099 (6) | 0.1843 (4) | 0.2408 (3) | 0.045 (3) | |
O29 | 0.5511 (6) | 0.2367 (4) | 0.2889 (3) | 0.029 (3) | |
F30 | 0.6906 (5) | 0.1441 (4) | 0.2686 (3) | 0.045 (3) | |
O30 | 0.6826 (6) | 0.2427 (4) | 0.2719 (3) | 0.031 (3) | |
O31 | 0.8981 (8) | 0.7727 (6) | 0.2107 (4) | 0.083 (6) | |
F31 | 0.9788 (11) | 0.8835 (7) | 0.2035 (6) | 0.157 (8) | |
F32 | 0.9270 (11) | 0.8399 (8) | 0.2450 (6) | 0.170 (9) | |
O32 | 0.9599 (10) | 0.8197 (7) | 0.1651 (5) | 0.100 (7) | |
F33 | 0.8666 (7) | 0.8702 (5) | 0.2091 (3) | 0.075 (4) | |
O33 | 1.0289 (7) | 0.7848 (5) | 0.2079 (4) | 0.068 (5) | |
O34 | 0.1680 (8) | 0.2480 (6) | 0.0592 (4) | 0.064 (5) | |
F34 | 0.1571 (9) | 0.2950 (6) | 0.1305 (4) | 0.122 (6) | |
O35 | 0.2453 (7) | 0.2270 (5) | 0.1013 (3) | 0.046 (4) | |
F35 | 0.1853 (8) | 0.3256 (5) | 0.0829 (4) | 0.110 (6) | |
F36 | 0.0759 (6) | 0.3087 (4) | 0.0995 (3) | 0.052 (4) | |
O36 | 0.1169 (7) | 0.2102 (5) | 0.1120 (4) | 0.066 (5) | |
F37 | 0.6571 (6) | 0.3718 (5) | 0.3715 (3) | 0.065 (4) | |
O37 | 0.6237 (7) | 0.3700 (5) | 0.2885 (3) | 0.042 (4) | |
F38 | 0.5716 (6) | 0.4095 (4) | 0.3450 (3) | 0.052 (3) | |
O38 | 0.5847 (6) | 0.3138 (4) | 0.3379 (3) | 0.039 (4) | |
F39 | 0.6840 (7) | 0.4204 (4) | 0.3270 (3) | 0.067 (4) | |
O39 | 0.7143 (6) | 0.3223 (4) | 0.3214 (3) | 0.035 (4) | |
O40 | 0.8343 (7) | 0.6824 (5) | 0.1677 (4) | 0.067 (5) | |
F40 | 0.7610 (10) | 0.5677 (7) | 0.1922 (5) | 0.150 (8) | |
O41 | 0.7054 (7) | 0.6654 (5) | 0.1764 (4) | 0.052 (4) | |
F41 | 0.8055 (10) | 0.6000 (7) | 0.1454 (5) | 0.135 (7) | |
F42 | 0.8756 (6) | 0.5822 (4) | 0.1801 (3) | 0.054 (3) | |
O42 | 0.7832 (9) | 0.6417 (6) | 0.2188 (4) | 0.085 (6) | |
F43 | 0.7606 (6) | 0.6532 (4) | 0.7665 (3) | 0.062 (4) | |
O43 | 0.8425 (10) | 0.5990 (6) | 0.7179 (5) | 0.095 (6) | |
O44 | 0.9287 (7) | 0.5696 (5) | 0.7584 (4) | 0.069 (5) | |
F44 | 0.8408 (11) | 0.6285 (7) | 0.7959 (5) | 0.153 (8) | |
O45 | 0.7939 (8) | 0.5526 (5) | 0.7710 (4) | 0.074 (5) | |
F45 | 0.8711 (9) | 0.6714 (6) | 0.7475 (5) | 0.133 (7) | |
O46 | 0.3126 (7) | 0.5286 (5) | −0.0131 (3) | 0.045 (4) | |
F46 | 0.2369 (6) | 0.4735 (4) | −0.0435 (3) | 0.059 (4) | |
O47 | 0.2293 (6) | 0.5747 (4) | −0.0510 (3) | 0.029 (3) | |
F47 | 0.2750 (6) | 0.5093 (4) | −0.0917 (3) | 0.057 (4) | |
O48 | 0.3647 (6) | 0.5714 (5) | −0.0668 (3) | 0.049 (4) | |
F48 | 0.3516 (6) | 0.4693 (4) | −0.0601 (3) | 0.065 (4) | |
F49 | 0.2134 (9) | 0.6250 (5) | 0.2939 (4) | 0.106 (6) | |
O49 | 0.2278 (8) | 0.5284 (5) | 0.2827 (4) | 0.064 (5) | |
F50 | 0.2930 (9) | 0.6471 (6) | 0.2596 (5) | 0.127 (6) | |
O50 | 0.3433 (11) | 0.5565 (7) | 0.2855 (6) | 0.131 (8) | |
O51 | 0.3126 (12) | 0.5609 (8) | 0.2364 (6) | 0.142 (9) | |
F51 | 0.1929 (12) | 0.6228 (7) | 0.2488 (6) | 0.180 (9) | |
F52 | 0.8115 (9) | 0.4997 (6) | 0.4178 (4) | 0.117 (6) | |
O52 | 0.7998 (6) | 0.5790 (5) | 0.4457 (3) | 0.046 (4) | |
F53 | 0.8515 (7) | 0.4810 (4) | 0.4641 (3) | 0.078 (4) | |
O53 | 0.7335 (8) | 0.5339 (5) | 0.4933 (4) | 0.065 (5) | |
F54 | 0.7472 (7) | 0.4601 (5) | 0.4574 (4) | 0.093 (5) | |
O54 | 0.6805 (7) | 0.5530 (5) | 0.4431 (4) | 0.057 (4) | |
C101 | 1.0142 (11) | 1.0343 (7) | 0.0649 (5) | 0.033 (5) | |
C102 | 0.4843 (10) | 0.0504 (7) | 0.1762 (5) | 0.024 (5) | |
C103 | −0.0891 (12) | 0.8210 (8) | 0.6187 (6) | 0.047 (6) | |
C104 | 0.4672 (10) | 0.8312 (7) | 0.1019 (5) | 0.028 (5) | |
C105 | 0.9620 (14) | 0.9251 (9) | 0.3424 (6) | 0.058 (7) | |
C106 | 0.4284 (9) | 0.9402 (6) | 0.4516 (5) | 0.021 (4)* | |
C107 | −0.1155 (11) | 0.7449 (7) | 0.4883 (5) | 0.034 (5) | |
C108 | 0.6751 (9) | 0.2835 (6) | −0.0084 (4) | 0.023 (4) | |
C109 | 0.4163 (11) | 0.7185 (7) | 0.3808 (5) | 0.036 (5) | |
C110 | 0.6247 (10) | 0.1677 (7) | 0.2714 (5) | 0.029 (5) | |
C111 | 0.9355 (13) | 0.8541 (9) | 0.2128 (7) | 0.057 (7) | |
C112 | 0.1439 (12) | 0.2947 (8) | 0.1026 (5) | 0.038 (6) | |
C113 | 0.6394 (11) | 0.3891 (8) | 0.3408 (5) | 0.042 (6) | |
C114 | 0.8067 (13) | 0.5983 (9) | 0.1748 (6) | 0.056 (7) | |
C115 | 0.8319 (11) | 0.6392 (7) | 0.7660 (5) | 0.031 (5) | |
C116 | 0.2897 (11) | 0.4978 (7) | −0.0612 (5) | 0.033 (5) | |
C117 | 0.2461 (16) | 0.6150 (10) | 0.2691 (8) | 0.084 (9) | |
C118 | 0.7919 (12) | 0.4915 (7) | 0.4497 (6) | 0.043 (6) | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Br3A | 0.0209 (10) | 0.0427 (13) | 0.0146 (11) | −0.0064 (9) | −0.0069 (9) | −0.0024 (9) |
Br3B | 0.0159 (10) | 0.0422 (13) | 0.0163 (11) | −0.0003 (8) | 0.0042 (8) | −0.0077 (9) |
Br3D | 0.0173 (10) | 0.0524 (15) | 0.0174 (12) | 0.0041 (9) | 0.0064 (9) | −0.0043 (10) |
Br3C | 0.0293 (11) | 0.0632 (16) | 0.0133 (11) | −0.0178 (10) | −0.0074 (9) | −0.0003 (10) |
Cu6 | 0.0136 (11) | 0.0286 (14) | 0.0108 (13) | 0.0008 (9) | −0.0020 (10) | −0.0067 (10) |
Cu5 | 0.0175 (12) | 0.0216 (13) | 0.0105 (13) | −0.0018 (9) | 0.0019 (10) | −0.0056 (10) |
Cu17 | 0.0160 (12) | 0.0269 (14) | 0.0102 (12) | −0.0065 (9) | 0.0016 (10) | −0.0102 (10) |
Br9A | 0.0206 (10) | 0.0415 (13) | 0.0282 (13) | 0.0040 (9) | −0.0158 (9) | −0.0149 (10) |
Br9B | 0.0193 (10) | 0.0226 (11) | 0.0123 (10) | −0.0047 (8) | 0.0063 (8) | −0.0070 (8) |
Cu7 | 0.0152 (12) | 0.0315 (14) | 0.0099 (13) | −0.0011 (10) | 0.0032 (10) | −0.0111 (11) |
Cu8 | 0.0139 (11) | 0.0258 (14) | 0.0101 (12) | −0.0003 (9) | 0.0004 (10) | −0.0056 (10) |
Br4A | 0.0237 (11) | 0.0381 (13) | 0.0268 (13) | −0.0018 (9) | −0.0105 (9) | −0.0115 (10) |
Br4D | 0.0227 (10) | 0.0269 (11) | 0.0125 (10) | −0.0048 (8) | 0.0057 (8) | −0.0075 (8) |
Br4C | 0.0263 (11) | 0.0490 (14) | 0.0357 (13) | 0.0037 (9) | −0.0161 (10) | −0.0193 (11) |
Br4B | 0.0200 (10) | 0.0293 (12) | 0.0108 (10) | −0.0024 (8) | 0.0043 (8) | −0.0072 (9) |
Cu18 | 0.0130 (11) | 0.0251 (13) | 0.0076 (12) | 0.0004 (9) | 0.0003 (9) | −0.0052 (10) |
Br10 | 0.0201 (10) | 0.0428 (13) | 0.0098 (11) | −0.0076 (9) | −0.0038 (8) | −0.0001 (9) |
Br11 | 0.0123 (10) | 0.0537 (15) | 0.0146 (11) | −0.0027 (9) | 0.0066 (8) | −0.0081 (10) |
Cu15 | 0.0153 (11) | 0.0278 (14) | 0.0090 (12) | −0.0046 (9) | 0.0037 (10) | −0.0104 (10) |
Cu16 | 0.0160 (12) | 0.0290 (14) | 0.0100 (13) | −0.0049 (10) | 0.0016 (10) | −0.0079 (11) |
Br8B | 0.0171 (9) | 0.0264 (11) | 0.0116 (10) | −0.0045 (8) | 0.0066 (8) | −0.0069 (8) |
Br8A | 0.0183 (10) | 0.0427 (13) | 0.0283 (12) | 0.0026 (9) | −0.0134 (9) | −0.0162 (10) |
Br8D | 0.0202 (10) | 0.0247 (11) | 0.0129 (11) | −0.0025 (8) | 0.0082 (8) | −0.0064 (9) |
Br8C | 0.0256 (11) | 0.0396 (13) | 0.0279 (13) | 0.0019 (9) | −0.0153 (10) | −0.0122 (10) |
Cu9 | 0.0240 (13) | 0.0307 (15) | 0.0135 (13) | −0.0070 (10) | −0.0021 (11) | −0.0108 (11) |
Cu10 | 0.0191 (12) | 0.0294 (14) | 0.0125 (13) | −0.0093 (10) | 0.0042 (10) | −0.0137 (11) |
Br5D | 0.0200 (10) | 0.0290 (11) | 0.0099 (10) | −0.0057 (8) | 0.0068 (8) | −0.0076 (8) |
Br5A | 0.0256 (11) | 0.0390 (14) | 0.0344 (14) | 0.0010 (9) | −0.0105 (10) | −0.0150 (11) |
Br5B | 0.0238 (10) | 0.0250 (11) | 0.0133 (11) | −0.0051 (8) | 0.0101 (8) | −0.0059 (9) |
Br5C | 0.0239 (11) | 0.0489 (14) | 0.0329 (13) | 0.0045 (9) | −0.0128 (10) | −0.0198 (11) |
Cu13 | 0.0130 (11) | 0.0242 (13) | 0.0084 (12) | 0.0004 (9) | −0.0010 (9) | −0.0057 (10) |
Cu14 | 0.0117 (11) | 0.0252 (13) | 0.0077 (12) | −0.0020 (9) | 0.0010 (9) | −0.0068 (10) |
Br7A | 0.0200 (10) | 0.0445 (13) | 0.0124 (11) | −0.0102 (9) | −0.0053 (8) | −0.0028 (9) |
Br7D | 0.0107 (9) | 0.0547 (15) | 0.0166 (11) | −0.0060 (9) | 0.0047 (8) | −0.0109 (10) |
Br7C | 0.0187 (10) | 0.0441 (13) | 0.0118 (11) | −0.0093 (9) | −0.0079 (8) | −0.0018 (9) |
Br7B | 0.0158 (10) | 0.0457 (14) | 0.0151 (11) | 0.0021 (9) | 0.0059 (8) | −0.0074 (10) |
Cu11 | 0.0168 (12) | 0.0250 (14) | 0.0079 (12) | 0.0010 (9) | −0.0006 (10) | −0.0072 (10) |
Cu12 | 0.0173 (12) | 0.0249 (14) | 0.0119 (13) | 0.0035 (9) | −0.0019 (10) | −0.0102 (10) |
Br6C | 0.0230 (11) | 0.0489 (14) | 0.0142 (11) | −0.0076 (9) | −0.0062 (9) | −0.0026 (10) |
Br6D | 0.0156 (10) | 0.0470 (14) | 0.0219 (12) | −0.0023 (9) | 0.0062 (9) | −0.0092 (10) |
Br6A | 0.0225 (10) | 0.0430 (13) | 0.0169 (11) | −0.0071 (9) | −0.0073 (9) | −0.0027 (10) |
Br6B | 0.0135 (10) | 0.0525 (15) | 0.0208 (12) | −0.0004 (9) | 0.0041 (9) | −0.0105 (10) |
Cu1 | 0.0241 (12) | 0.0239 (13) | 0.0075 (12) | −0.0026 (9) | 0.0026 (10) | −0.0042 (10) |
Cu2 | 0.0283 (13) | 0.0286 (14) | 0.0143 (13) | −0.0024 (10) | −0.0065 (10) | −0.0091 (10) |
Br1D | 0.0283 (11) | 0.0450 (14) | 0.0246 (12) | −0.0023 (9) | 0.0107 (9) | −0.0117 (10) |
Br1C | 0.0253 (11) | 0.0568 (15) | 0.0173 (11) | −0.0080 (9) | −0.0053 (9) | −0.0046 (10) |
Br1B | 0.0257 (10) | 0.0363 (12) | 0.0262 (12) | 0.0068 (8) | 0.0076 (9) | −0.0068 (10) |
Br1A | 0.0387 (13) | 0.0823 (18) | 0.0187 (12) | −0.0275 (12) | −0.0088 (10) | −0.0065 (12) |
Cu3 | 0.0247 (13) | 0.0260 (14) | 0.0162 (13) | −0.0028 (10) | −0.0058 (10) | −0.0077 (10) |
Cu4 | 0.0231 (12) | 0.0202 (13) | 0.0107 (12) | 0.0004 (9) | 0.0012 (10) | −0.0058 (10) |
Br2B | 0.0219 (10) | 0.0296 (11) | 0.0167 (11) | −0.0017 (8) | 0.0039 (8) | −0.0051 (9) |
Br2A | 0.0332 (11) | 0.0422 (13) | 0.0201 (12) | −0.0043 (9) | −0.0100 (9) | −0.0086 (10) |
Br2D | 0.0444 (12) | 0.0287 (12) | 0.0267 (12) | −0.0040 (9) | 0.0166 (10) | −0.0118 (10) |
Br2C | 0.0758 (18) | 0.0608 (17) | 0.088 (2) | 0.0253 (13) | −0.0670 (17) | −0.0425 (16) |
S1 | 0.026 (3) | 0.022 (3) | 0.028 (3) | 0.002 (2) | −0.003 (2) | −0.011 (2) |
O1 | 0.037 (7) | 0.050 (7) | 0.053 (8) | 0.006 (6) | −0.007 (6) | −0.016 (6) |
F1 | 0.047 (6) | 0.047 (6) | 0.045 (7) | 0.033 (5) | −0.023 (5) | −0.023 (5) |
S2 | 0.015 (2) | 0.025 (3) | 0.016 (3) | −0.0015 (19) | −0.004 (2) | −0.008 (2) |
F2 | 0.132 (9) | 0.135 (10) | 0.096 (9) | 0.059 (7) | −0.055 (8) | −0.069 (8) |
O2 | 0.040 (7) | 0.057 (8) | 0.102 (9) | −0.007 (6) | 0.010 (7) | −0.002 (7) |
O3 | 0.076 (8) | 0.081 (9) | 0.040 (8) | 0.019 (7) | −0.022 (7) | −0.032 (7) |
F3 | 0.121 (9) | 0.079 (9) | 0.165 (11) | −0.018 (7) | 0.019 (8) | −0.047 (8) |
S3 | 0.026 (3) | 0.025 (3) | 0.028 (3) | 0.004 (2) | −0.006 (2) | −0.010 (2) |
F4 | 0.052 (6) | 0.042 (6) | 0.044 (7) | −0.023 (5) | 0.017 (5) | −0.020 (5) |
O4 | 0.020 (6) | 0.035 (7) | 0.040 (7) | −0.006 (5) | 0.000 (5) | −0.014 (6) |
S4 | 0.010 (2) | 0.027 (3) | 0.015 (3) | −0.0022 (19) | −0.0018 (19) | −0.005 (2) |
F5 | 0.045 (6) | 0.042 (6) | 0.051 (7) | −0.009 (5) | 0.014 (5) | −0.021 (5) |
O5 | 0.042 (6) | 0.036 (7) | 0.010 (6) | 0.000 (5) | −0.012 (5) | −0.003 (5) |
S5 | 0.013 (2) | 0.026 (3) | 0.033 (3) | 0.002 (2) | 0.000 (2) | −0.008 (2) |
O6 | 0.015 (5) | 0.024 (6) | 0.039 (7) | −0.004 (5) | −0.007 (5) | −0.004 (5) |
F6 | 0.046 (6) | 0.074 (7) | 0.028 (6) | −0.015 (5) | −0.005 (5) | −0.019 (6) |
S6 | 0.014 (2) | 0.020 (3) | 0.012 (3) | −0.0033 (18) | −0.0010 (19) | −0.006 (2) |
O7 | 0.041 (7) | 0.057 (8) | 0.099 (9) | 0.001 (6) | 0.011 (7) | −0.001 (7) |
F7 | 0.146 (10) | 0.136 (10) | 0.124 (10) | 0.059 (7) | −0.050 (8) | −0.077 (8) |
S7 | 0.022 (3) | 0.026 (3) | 0.028 (3) | 0.002 (2) | 0.002 (2) | −0.007 (2) |
S8 | 0.017 (2) | 0.025 (3) | 0.013 (3) | −0.0017 (19) | 0.002 (2) | −0.008 (2) |
F8 | 0.049 (6) | 0.046 (6) | 0.039 (6) | 0.033 (5) | −0.017 (5) | −0.021 (5) |
O8 | 0.062 (8) | 0.087 (9) | 0.058 (8) | 0.019 (7) | −0.014 (7) | −0.039 (7) |
S9 | 0.019 (2) | 0.022 (3) | 0.020 (3) | 0.000 (2) | −0.004 (2) | −0.006 (2) |
O9 | 0.024 (6) | 0.043 (7) | 0.046 (7) | 0.014 (5) | −0.015 (6) | −0.011 (6) |
F9 | 0.114 (9) | 0.083 (9) | 0.162 (10) | −0.008 (7) | −0.004 (8) | −0.051 (8) |
O10 | 0.016 (6) | 0.044 (7) | 0.031 (7) | −0.004 (5) | −0.001 (5) | −0.006 (6) |
F10 | 0.054 (6) | 0.046 (6) | 0.049 (7) | −0.027 (5) | 0.007 (5) | −0.019 (5) |
S10 | 0.020 (3) | 0.030 (3) | 0.018 (3) | 0.000 (2) | −0.003 (2) | −0.011 (2) |
F11 | 0.058 (6) | 0.086 (7) | 0.012 (5) | −0.023 (6) | −0.004 (5) | −0.024 (5) |
O11 | 0.047 (7) | 0.043 (7) | 0.035 (7) | −0.009 (6) | −0.013 (6) | −0.019 (6) |
S11 | 0.021 (3) | 0.027 (3) | 0.034 (3) | 0.003 (2) | 0.001 (2) | −0.007 (3) |
O12 | 0.021 (6) | 0.026 (6) | 0.033 (7) | 0.003 (5) | −0.010 (5) | −0.008 (5) |
F12 | 0.048 (6) | 0.044 (6) | 0.058 (7) | −0.002 (5) | 0.018 (6) | −0.023 (6) |
S12 | 0.019 (3) | 0.027 (3) | 0.039 (3) | 0.001 (2) | 0.006 (2) | −0.012 (3) |
O13 | 0.038 (7) | 0.047 (8) | 0.099 (9) | 0.000 (6) | 0.009 (7) | −0.006 (7) |
F13 | 0.133 (10) | 0.108 (10) | 0.185 (11) | −0.024 (8) | −0.002 (8) | −0.055 (8) |
S13 | 0.014 (2) | 0.029 (3) | 0.020 (3) | −0.004 (2) | −0.003 (2) | −0.008 (2) |
O14 | 0.088 (9) | 0.089 (9) | 0.059 (9) | 0.027 (7) | −0.018 (7) | −0.032 (7) |
F14 | 0.136 (9) | 0.144 (10) | 0.088 (9) | 0.069 (7) | −0.052 (7) | −0.083 (8) |
S14 | 0.022 (3) | 0.026 (3) | 0.042 (4) | 0.002 (2) | −0.004 (2) | −0.011 (3) |
F15 | 0.054 (7) | 0.064 (7) | 0.067 (8) | 0.018 (6) | −0.026 (6) | −0.017 (6) |
O15 | 0.042 (7) | 0.051 (7) | 0.047 (8) | 0.020 (6) | −0.014 (6) | −0.014 (6) |
S15 | 0.022 (3) | 0.034 (3) | 0.030 (3) | 0.003 (2) | −0.010 (2) | −0.007 (2) |
O16 | 0.025 (6) | 0.033 (7) | 0.030 (7) | 0.008 (5) | −0.011 (5) | −0.009 (5) |
F16 | 0.049 (6) | 0.044 (6) | 0.036 (6) | −0.029 (5) | 0.018 (5) | −0.018 (5) |
S16 | 0.030 (3) | 0.025 (3) | 0.022 (3) | 0.002 (2) | −0.006 (2) | −0.005 (2) |
F17 | 0.046 (6) | 0.036 (6) | 0.058 (7) | 0.004 (5) | 0.011 (5) | −0.023 (5) |
O17 | 0.033 (6) | 0.037 (7) | 0.016 (6) | −0.001 (5) | −0.017 (5) | −0.004 (5) |
S17 | 0.042 (3) | 0.034 (3) | 0.034 (3) | 0.000 (2) | 0.001 (3) | −0.020 (3) |
O18 | 0.024 (6) | 0.020 (6) | 0.035 (7) | −0.002 (5) | −0.007 (5) | −0.001 (5) |
F18 | 0.051 (6) | 0.073 (7) | 0.027 (6) | −0.024 (5) | −0.004 (5) | −0.010 (5) |
S18 | 0.038 (3) | 0.026 (3) | 0.036 (3) | 0.006 (2) | −0.010 (3) | −0.018 (2) |
O19 | 0.099 (9) | 0.087 (9) | 0.051 (8) | 0.010 (7) | −0.010 (7) | −0.031 (7) |
F19 | 0.123 (9) | 0.095 (9) | 0.180 (11) | −0.024 (7) | 0.027 (8) | −0.060 (8) |
O20 | 0.050 (7) | 0.055 (8) | 0.076 (9) | 0.021 (6) | −0.018 (7) | −0.025 (7) |
F20 | 0.155 (10) | 0.133 (10) | 0.078 (8) | 0.056 (7) | −0.052 (7) | −0.070 (7) |
F21 | 0.058 (7) | 0.058 (7) | 0.074 (8) | 0.028 (5) | −0.014 (6) | −0.034 (6) |
O21 | 0.039 (7) | 0.043 (7) | 0.089 (9) | −0.001 (6) | 0.024 (7) | −0.006 (7) |
O22 | 0.016 (5) | 0.028 (6) | 0.029 (7) | −0.009 (5) | 0.001 (5) | −0.008 (5) |
F22 | 0.060 (6) | 0.061 (7) | 0.057 (7) | −0.034 (6) | 0.014 (6) | −0.026 (6) |
F23 | 0.051 (6) | 0.077 (7) | 0.035 (6) | −0.027 (5) | −0.010 (5) | −0.021 (6) |
O23 | 0.052 (7) | 0.058 (8) | 0.027 (7) | −0.010 (6) | −0.011 (6) | −0.015 (6) |
F24 | 0.057 (6) | 0.038 (6) | 0.054 (7) | 0.006 (5) | 0.012 (6) | −0.027 (5) |
O24 | 0.012 (5) | 0.041 (7) | 0.042 (7) | 0.007 (5) | −0.008 (5) | −0.019 (6) |
O25 | 0.016 (6) | 0.036 (7) | 0.040 (7) | −0.003 (5) | −0.001 (5) | −0.005 (6) |
F25 | 0.068 (7) | 0.054 (7) | 0.064 (7) | −0.040 (6) | 0.029 (6) | −0.026 (6) |
O26 | 0.047 (7) | 0.043 (7) | 0.019 (6) | 0.007 (5) | −0.019 (6) | 0.002 (5) |
F26 | 0.061 (6) | 0.050 (7) | 0.049 (7) | −0.003 (5) | 0.037 (6) | −0.022 (6) |
F27 | 0.053 (6) | 0.084 (8) | 0.037 (7) | −0.034 (6) | 0.001 (6) | −0.013 (6) |
O27 | 0.022 (6) | 0.021 (6) | 0.049 (7) | −0.014 (5) | −0.005 (5) | −0.009 (5) |
O28 | 0.038 (6) | 0.048 (7) | 0.020 (6) | −0.009 (5) | −0.012 (5) | −0.006 (6) |
F28 | 0.054 (6) | 0.052 (7) | 0.044 (7) | −0.031 (5) | 0.019 (5) | −0.016 (5) |
F29 | 0.054 (6) | 0.075 (7) | 0.016 (6) | −0.030 (5) | 0.000 (5) | −0.022 (5) |
O29 | 0.016 (6) | 0.031 (6) | 0.035 (7) | 0.009 (5) | −0.005 (5) | −0.001 (5) |
F30 | 0.032 (5) | 0.035 (6) | 0.063 (7) | −0.005 (4) | 0.035 (5) | −0.026 (5) |
O30 | 0.019 (6) | 0.035 (7) | 0.036 (7) | 0.001 (5) | −0.002 (5) | −0.007 (6) |
O31 | 0.065 (8) | 0.075 (9) | 0.103 (10) | −0.031 (7) | 0.002 (7) | −0.009 (7) |
F31 | 0.155 (11) | 0.117 (10) | 0.211 (12) | −0.021 (8) | 0.004 (9) | −0.069 (9) |
F32 | 0.182 (12) | 0.181 (12) | 0.154 (12) | 0.029 (8) | −0.029 (9) | −0.065 (9) |
O32 | 0.112 (10) | 0.101 (10) | 0.075 (10) | 0.017 (8) | −0.013 (8) | −0.013 (8) |
F33 | 0.085 (8) | 0.071 (8) | 0.076 (8) | 0.028 (6) | −0.015 (7) | −0.040 (6) |
O33 | 0.047 (7) | 0.069 (8) | 0.096 (9) | 0.011 (6) | −0.029 (7) | −0.028 (7) |
O34 | 0.062 (8) | 0.090 (9) | 0.044 (8) | 0.028 (6) | −0.009 (7) | −0.036 (7) |
F34 | 0.140 (10) | 0.138 (10) | 0.118 (10) | 0.044 (7) | −0.056 (8) | −0.083 (8) |
O35 | 0.034 (7) | 0.052 (8) | 0.053 (8) | 0.008 (6) | −0.009 (6) | −0.016 (6) |
F35 | 0.105 (9) | 0.077 (8) | 0.146 (10) | −0.017 (7) | 0.016 (8) | −0.033 (7) |
F36 | 0.059 (6) | 0.048 (7) | 0.050 (7) | 0.025 (5) | −0.016 (6) | −0.017 (6) |
O36 | 0.034 (7) | 0.052 (8) | 0.097 (9) | 0.001 (6) | 0.018 (7) | −0.009 (7) |
F37 | 0.064 (7) | 0.098 (8) | 0.041 (7) | −0.020 (6) | 0.011 (6) | −0.035 (6) |
O37 | 0.053 (7) | 0.052 (7) | 0.024 (7) | −0.002 (6) | −0.010 (6) | −0.013 (6) |
F38 | 0.067 (7) | 0.031 (6) | 0.059 (7) | 0.000 (5) | 0.013 (6) | −0.023 (5) |
O38 | 0.025 (6) | 0.037 (7) | 0.050 (8) | −0.009 (5) | −0.003 (6) | −0.001 (6) |
F39 | 0.094 (7) | 0.052 (7) | 0.060 (7) | −0.042 (6) | 0.039 (6) | −0.033 (6) |
O39 | 0.021 (6) | 0.045 (7) | 0.043 (7) | −0.007 (5) | 0.003 (5) | −0.020 (6) |
O40 | 0.027 (6) | 0.052 (8) | 0.098 (9) | 0.008 (6) | 0.014 (7) | 0.007 (7) |
F40 | 0.132 (10) | 0.125 (10) | 0.188 (12) | −0.003 (8) | −0.010 (8) | −0.039 (8) |
O41 | 0.038 (7) | 0.054 (8) | 0.068 (8) | 0.011 (6) | −0.010 (6) | −0.022 (7) |
F41 | 0.151 (10) | 0.151 (10) | 0.118 (10) | 0.062 (8) | −0.043 (8) | −0.073 (8) |
F42 | 0.054 (6) | 0.037 (6) | 0.074 (8) | 0.016 (5) | −0.015 (6) | −0.023 (6) |
O42 | 0.090 (9) | 0.108 (10) | 0.069 (9) | 0.008 (7) | −0.018 (8) | −0.042 (8) |
F43 | 0.063 (7) | 0.069 (7) | 0.056 (7) | 0.027 (6) | −0.021 (6) | −0.025 (6) |
O43 | 0.125 (10) | 0.087 (9) | 0.089 (10) | 0.011 (7) | −0.042 (8) | −0.043 (8) |
O44 | 0.046 (7) | 0.064 (8) | 0.091 (9) | 0.015 (6) | −0.007 (7) | −0.019 (7) |
F44 | 0.177 (11) | 0.158 (11) | 0.138 (11) | 0.041 (8) | −0.056 (9) | −0.062 (8) |
O45 | 0.079 (8) | 0.051 (8) | 0.085 (9) | −0.031 (7) | 0.032 (7) | −0.015 (7) |
F45 | 0.134 (10) | 0.107 (10) | 0.165 (11) | −0.025 (8) | 0.005 (8) | −0.049 (8) |
O46 | 0.073 (7) | 0.049 (7) | 0.017 (6) | 0.016 (6) | −0.020 (6) | −0.016 (6) |
F46 | 0.062 (7) | 0.049 (7) | 0.074 (8) | −0.030 (6) | −0.018 (6) | −0.014 (6) |
O47 | 0.011 (5) | 0.038 (7) | 0.039 (7) | −0.003 (5) | −0.008 (5) | −0.009 (5) |
F47 | 0.072 (7) | 0.068 (7) | 0.037 (6) | 0.017 (6) | −0.032 (6) | −0.019 (6) |
O48 | 0.028 (6) | 0.055 (8) | 0.057 (8) | −0.011 (6) | 0.009 (6) | −0.005 (6) |
F48 | 0.069 (7) | 0.061 (7) | 0.071 (8) | 0.024 (6) | −0.031 (6) | −0.025 (6) |
F49 | 0.134 (9) | 0.084 (9) | 0.088 (9) | 0.007 (7) | 0.035 (8) | −0.030 (7) |
O49 | 0.058 (8) | 0.046 (8) | 0.080 (9) | −0.003 (6) | −0.004 (7) | −0.007 (7) |
F50 | 0.108 (9) | 0.096 (9) | 0.167 (11) | −0.014 (7) | 0.039 (8) | −0.045 (8) |
O50 | 0.109 (10) | 0.129 (11) | 0.162 (12) | −0.012 (8) | −0.056 (9) | −0.027 (8) |
O51 | 0.162 (12) | 0.133 (12) | 0.130 (12) | −0.017 (8) | 0.017 (9) | −0.050 (9) |
F51 | 0.189 (12) | 0.165 (12) | 0.191 (13) | −0.008 (9) | −0.056 (9) | −0.036 (9) |
F52 | 0.124 (9) | 0.127 (10) | 0.107 (9) | 0.013 (7) | −0.003 (8) | −0.057 (8) |
O52 | 0.029 (6) | 0.038 (7) | 0.063 (8) | 0.005 (5) | −0.001 (6) | −0.005 (6) |
F53 | 0.081 (7) | 0.052 (7) | 0.090 (8) | 0.014 (6) | −0.014 (7) | −0.004 (6) |
O53 | 0.066 (8) | 0.079 (9) | 0.057 (8) | −0.002 (7) | 0.004 (7) | −0.034 (7) |
F54 | 0.083 (8) | 0.058 (8) | 0.137 (10) | −0.010 (6) | 0.007 (7) | −0.028 (7) |
O54 | 0.044 (7) | 0.058 (8) | 0.071 (8) | 0.000 (6) | −0.021 (7) | −0.012 (7) |
C101 | 0.036 (9) | 0.043 (9) | 0.030 (9) | 0.009 (7) | −0.023 (7) | −0.023 (7) |
C102 | 0.023 (8) | 0.034 (8) | 0.021 (8) | −0.009 (6) | 0.000 (7) | −0.014 (7) |
C103 | 0.050 (9) | 0.059 (10) | 0.038 (9) | 0.009 (8) | −0.028 (8) | −0.015 (8) |
C104 | 0.031 (8) | 0.034 (8) | 0.023 (8) | −0.012 (7) | 0.006 (7) | −0.017 (7) |
C105 | 0.066 (10) | 0.064 (11) | 0.046 (10) | 0.017 (8) | −0.015 (8) | −0.023 (8) |
C107 | 0.037 (8) | 0.040 (9) | 0.033 (9) | 0.016 (7) | −0.022 (7) | −0.019 (7) |
C108 | 0.016 (7) | 0.034 (8) | 0.018 (8) | −0.005 (6) | 0.007 (6) | −0.010 (7) |
C109 | 0.037 (9) | 0.031 (9) | 0.037 (9) | −0.014 (7) | 0.006 (7) | −0.004 (7) |
C110 | 0.025 (8) | 0.033 (8) | 0.026 (8) | −0.018 (7) | 0.015 (7) | −0.006 (7) |
C111 | 0.050 (10) | 0.055 (10) | 0.060 (11) | 0.018 (8) | 0.008 (8) | −0.018 (8) |
C112 | 0.045 (9) | 0.047 (9) | 0.025 (9) | 0.019 (7) | −0.010 (7) | −0.021 (7) |
C113 | 0.031 (8) | 0.046 (9) | 0.041 (9) | −0.018 (7) | 0.006 (7) | 0.001 (7) |
C114 | 0.060 (10) | 0.061 (10) | 0.045 (10) | 0.026 (8) | −0.011 (8) | −0.021 (8) |
C115 | 0.046 (9) | 0.034 (9) | 0.021 (8) | −0.001 (7) | −0.019 (7) | −0.017 (7) |
C116 | 0.046 (9) | 0.038 (9) | 0.023 (8) | 0.004 (7) | −0.008 (7) | −0.023 (7) |
C117 | 0.088 (12) | 0.073 (12) | 0.090 (13) | −0.022 (9) | 0.002 (9) | −0.018 (9) |
C118 | 0.041 (9) | 0.039 (9) | 0.038 (9) | 0.006 (7) | 0.013 (8) | −0.002 (7) |
Geometric parameters (Å, º) top
Br3A—C25A | 1.903 (16) | N63C—N64C | 1.372 (17) |
Br3B—C25B | 1.867 (15) | N63C—C68C | 1.362 (18) |
Br3D—C25D | 1.895 (16) | N63B—C68B | 1.373 (17) |
Br3C—C25C | 1.920 (17) | N63B—C69B | 1.40 (2) |
Cu6—N21A | 1.911 (13) | N63B—N64B | 1.402 (16) |
Cu6—N21B | 1.936 (12) | N64A—C61A | 1.278 (18) |
Cu6—N22D | 2.048 (13) | N64D—C61D | 1.279 (17) |
Cu5—N21C | 1.920 (13) | N64C—C61C | 1.265 (18) |
Cu5—N21D | 1.950 (13) | N64B—C61B | 1.27 (2) |
Cu5—N22B | 2.015 (13) | C61A—C62A | 1.48 (2) |
N21C—C28C | 1.322 (19) | C61D—C62D | 1.455 (19) |
N21C—N22C | 1.413 (16) | C61C—C62C | 1.46 (2) |
N21D—C28D | 1.329 (19) | C61B—C62B | 1.49 (2) |
N21D—N22D | 1.353 (16) | C62A—C63A | 1.34 (2) |
N21A—C28A | 1.30 (2) | C62A—C67A | 1.41 (2) |
N21A—N22A | 1.408 (16) | C62D—C67D | 1.37 (2) |
N21B—C28B | 1.301 (19) | C62D—C63D | 1.424 (19) |
N21B—N22B | 1.392 (16) | C62C—C67C | 1.37 (2) |
N22D—C29D | 1.306 (17) | C62C—C63C | 1.42 (2) |
N22B—C29B | 1.355 (16) | C62B—C63B | 1.369 (19) |
N22A—C29A | 1.268 (18) | C62B—C67B | 1.38 (2) |
N22C—C29C | 1.33 (2) | C63A—C64A | 1.39 (2) |
N23B—C28B | 1.338 (18) | C63D—C64D | 1.399 (19) |
N23B—C29B | 1.357 (19) | C63C—C64C | 1.36 (2) |
N23B—N24B | 1.411 (16) | C63B—C64B | 1.41 (2) |
N23D—C28D | 1.347 (17) | C64A—C65A | 1.38 (2) |
N23D—C29D | 1.375 (19) | C64D—C65D | 1.35 (2) |
N23D—N24D | 1.397 (16) | C64C—C65C | 1.38 (2) |
N23A—C28A | 1.320 (18) | C64B—C65B | 1.38 (2) |
N23A—C29A | 1.364 (19) | C65A—C66A | 1.41 (2) |
N23A—N224 | 1.391 (17) | C65D—C66D | 1.41 (2) |
N23C—C29C | 1.31 (2) | C65C—C66C | 1.41 (2) |
N23C—C28C | 1.365 (17) | C65B—C66B | 1.374 (19) |
N23C—N24C | 1.436 (17) | C66A—C67A | 1.42 (2) |
N24B—C21B | 1.260 (19) | C66D—C67D | 1.37 (2) |
N24D—C21D | 1.253 (19) | C66C—C67C | 1.36 (2) |
N24C—C21C | 1.306 (19) | C66B—C67B | 1.41 (2) |
N224—C21A | 1.263 (19) | Cu11—N51A | 1.955 (13) |
C21A—C22A | 1.45 (2) | Cu11—N51B | 1.958 (12) |
C21B—C22B | 1.44 (2) | Cu11—N52D | 2.021 (14) |
C21C—C22C | 1.45 (2) | Cu12—N51D | 1.945 (13) |
C21D—C22D | 1.46 (2) | Cu12—N51C | 1.957 (13) |
C22B—C27B | 1.41 (2) | Cu12—N52B | 2.020 (14) |
C22B—C23B | 1.45 (2) | Br6C—C55C | 1.929 (16) |
C22A—C27A | 1.37 (2) | Br6D—C55D | 1.909 (17) |
C22A—C23A | 1.40 (2) | Br6A—C55A | 1.870 (17) |
C22D—C27D | 1.38 (2) | Br6B—C55B | 1.928 (17) |
C22D—C23D | 1.42 (2) | N51B—C58B | 1.29 (2) |
C22C—C23C | 1.390 (19) | N51B—N52B | 1.391 (17) |
C22C—C27C | 1.39 (2) | N51C—C59C | 1.33 (2) |
C23D—C24D | 1.41 (2) | N51C—N52C | 1.405 (17) |
C23B—C24B | 1.39 (2) | N51A—C58A | 1.295 (19) |
C23A—C24C | 1.41 (2) | N51A—N52A | 1.407 (16) |
C23C—C24A | 1.38 (2) | N51D—C58D | 1.316 (19) |
C24B—C25B | 1.38 (2) | N51D—N52D | 1.405 (17) |
C24C—C25A | 1.38 (2) | N52B—C59B | 1.345 (17) |
C24D—C25D | 1.41 (2) | N52A—C59A | 1.326 (19) |
C24A—C25C | 1.38 (2) | N52C—C58C | 1.31 (2) |
C25A—C26A | 1.42 (2) | N52D—C59D | 1.273 (18) |
C25D—C26D | 1.40 (2) | N53D—C59D | 1.35 (2) |
C25B—C26B | 1.332 (18) | N53D—C58D | 1.361 (18) |
C25C—C26C | 1.41 (2) | N53D—N54D | 1.422 (16) |
C26B—C27B | 1.392 (19) | N53B—C59B | 1.335 (19) |
C26A—C27A | 1.33 (2) | N53B—N54B | 1.391 (16) |
C26C—C27C | 1.38 (2) | N53B—C58B | 1.389 (18) |
C26D—C27D | 1.37 (2) | N53A—C59A | 1.31 (2) |
Cu17—N81A | 1.933 (13) | N53A—C58A | 1.352 (17) |
Cu17—N81B | 1.964 (12) | N53A—N54A | 1.418 (17) |
Cu17—N82Bi | 2.032 (14) | N53C—C58C | 1.35 (2) |
Br9A—C85A | 1.924 (17) | N53C—C59C | 1.394 (18) |
Br9B—C85B | 1.906 (17) | N53C—N54C | 1.401 (18) |
N81A—C88 | 1.316 (19) | N54D—C51D | 1.28 (2) |
N81A—N82A | 1.404 (17) | N54B—C51B | 1.279 (19) |
N81B—C88B | 1.28 (2) | N54C—C51C | 1.32 (2) |
N81B—N82B | 1.414 (16) | N54A—C51A | 1.267 (18) |
N82A—C89 | 1.247 (18) | C51D—C52D | 1.50 (2) |
N82B—C89B | 1.259 (18) | C51B—C52B | 1.48 (2) |
N82B—Cu17i | 2.032 (14) | C51A—C52A | 1.45 (2) |
N83A—C89 | 1.35 (2) | C51C—C52C | 1.44 (2) |
N83A—N84A | 1.377 (17) | C52D—C57D | 1.38 (2) |
N83A—C88 | 1.395 (18) | C52D—C53D | 1.40 (2) |
N83B—C89B | 1.347 (19) | C52C—C53C | 1.398 (19) |
N83B—C88B | 1.394 (18) | C52C—C57C | 1.41 (2) |
N83B—N84B | 1.407 (16) | C52B—C57B | 1.38 (2) |
N84A—C81A | 1.282 (19) | C52B—C53B | 1.38 (2) |
N84B—C81B | 1.243 (19) | C52A—C57A | 1.38 (2) |
C81A—C82A | 1.44 (2) | C52A—C53A | 1.42 (2) |
C81B—C82B | 1.47 (2) | C53D—C54D | 1.39 (2) |
C82A—C83A | 1.409 (19) | C53B—C54B | 1.41 (2) |
C82A—C87A | 1.43 (2) | C53C—C54C | 1.39 (2) |
C82B—C83B | 1.376 (19) | C53A—C54A | 1.40 (2) |
C82B—C87B | 1.43 (2) | C54D—C55D | 1.39 (2) |
C83A—C84A | 1.40 (2) | C54C—C55C | 1.39 (2) |
C83B—C84B | 1.40 (2) | C54B—C55B | 1.37 (2) |
C84A—C85A | 1.38 (2) | C54A—C55A | 1.37 (2) |
C84B—C85B | 1.38 (2) | C55B—C56B | 1.34 (2) |
C85A—C86A | 1.390 (19) | C55C—C56C | 1.382 (19) |
C85B—C86B | 1.37 (2) | C55D—C56D | 1.40 (2) |
C86A—C87A | 1.33 (2) | C55A—C56A | 1.42 (2) |
C86B—C87B | 1.40 (2) | C56C—C57C | 1.39 (2) |
Cu7—N31A | 1.940 (14) | C56D—C57D | 1.38 (2) |
Cu7—N31B | 1.942 (13) | C56A—C57A | 1.41 (2) |
Cu7—N32D | 2.009 (13) | C56B—C57B | 1.37 (2) |
Cu8—N31C | 1.913 (13) | Cu1—N1B | 1.902 (12) |
Cu8—N31D | 1.967 (12) | Cu1—N1A | 1.933 (12) |
Cu8—N32B | 2.045 (13) | Cu1—N2D | 2.009 (15) |
Br4A—C35A | 1.856 (17) | Cu2—N1C | 1.914 (13) |
Br4D—C35D | 1.884 (15) | Cu2—N1D | 1.925 (12) |
Br4C—C35C | 1.903 (17) | Cu2—N2B | 2.035 (15) |
Br4B—C35B | 1.914 (15) | Br1D—C5D | 1.906 (17) |
N31A—C38A | 1.287 (19) | Br1C—C5C | 1.879 (8) |
N31A—N32A | 1.396 (17) | Br1B—C5B | 1.928 (15) |
N31D—C38D | 1.33 (2) | Br1A—C5A | 1.939 (19) |
N31D—N32D | 1.399 (16) | N1B—C8B | 1.280 (19) |
N31C—C38C | 1.273 (19) | N1B—N2B | 1.434 (17) |
N31C—N32C | 1.402 (16) | N1C—C8C | 1.36 (2) |
N31B—C38B | 1.287 (19) | N1C—N2C | 1.383 (16) |
N31B—N32B | 1.380 (17) | N1A—C8A | 1.342 (19) |
N32A—C39A | 1.279 (18) | N1A—N2A | 1.393 (15) |
N32D—C39D | 1.299 (17) | N1D—C8D | 1.326 (19) |
N32C—C39C | 1.286 (19) | N1D—N2D | 1.388 (17) |
N32B—C39B | 1.293 (17) | N2C—C9C | 1.342 (19) |
N33A—C39A | 1.34 (2) | N2D—C9D | 1.317 (18) |
N33A—C38A | 1.374 (17) | N2B—C9B | 1.283 (19) |
N33A—N34A | 1.394 (16) | N2A—C9A | 1.294 (17) |
N33D—C39D | 1.331 (19) | N3B—C9B | 1.35 (2) |
N33D—C38D | 1.338 (18) | N3B—C8B | 1.381 (18) |
N33D—N34D | 1.425 (18) | N3B—N4B | 1.427 (16) |
N33C—C38C | 1.352 (18) | N3D—C9D | 1.331 (19) |
N33C—C39C | 1.36 (2) | N3D—C8D | 1.360 (18) |
N33C—N34C | 1.426 (17) | N3D—N4D | 1.423 (16) |
N33B—C38B | 1.365 (17) | N3C—C8C | 1.361 (18) |
N33B—C39B | 1.366 (19) | N3C—C9C | 1.41 (2) |
N33B—N34B | 1.413 (17) | N3C—N4C | 1.417 (18) |
N34A—C31A | 1.261 (18) | N3A—C8A | 1.336 (18) |
N34D—C31D | 1.251 (19) | N3A—C9A | 1.333 (18) |
N34C—C31C | 1.280 (19) | N3A—N4A | 1.389 (18) |
N34B—C31B | 1.232 (18) | N4D—C1D | 1.305 (18) |
C31A—C32A | 1.47 (2) | N4C—C1C | 1.32 (2) |
C31D—C32D | 1.49 (2) | N4B—C1B | 1.256 (19) |
C31C—C32C | 1.50 (2) | N4A—C1A | 1.318 (19) |
C31B—C32B | 1.45 (2) | C1D—C2D | 1.47 (2) |
C32A—C37A | 1.38 (2) | C1A—C2A | 1.46 (2) |
C32A—C33A | 1.376 (19) | C1B—C2B | 1.479 (19) |
C32D—C33D | 1.40 (2) | C1C—C2C | 1.499 (19) |
C32D—C37D | 1.41 (2) | C2D—C7D | 1.34 (2) |
C32C—C33C | 1.368 (19) | C2D—C3D | 1.417 (19) |
C32C—C37C | 1.40 (2) | C2C—C3C | 1.3900 |
C32B—C33B | 1.383 (19) | C2C—C7C | 1.3900 |
C32B—C37B | 1.42 (2) | C3C—C4C | 1.3900 |
C33A—C34A | 1.37 (2) | C4C—C5C | 1.3900 |
C33D—C34D | 1.36 (2) | C5C—C6C | 1.3900 |
C33C—C34C | 1.39 (2) | C6C—C7C | 1.3900 |
C33B—C34B | 1.41 (2) | C2B—C3B | 1.35 (2) |
C34A—C35A | 1.39 (2) | C2B—C7B | 1.37 (2) |
C34D—C35D | 1.35 (2) | C2A—C3A | 1.36 (2) |
C34C—C35C | 1.40 (2) | C2A—C7A | 1.40 (2) |
C34B—C35B | 1.381 (19) | C3D—C4D | 1.42 (2) |
C35A—C36A | 1.39 (2) | C3B—C4B | 1.43 (2) |
C35D—C36D | 1.41 (2) | C3A—C4A | 1.46 (2) |
C35C—C36C | 1.382 (19) | C4D—C5D | 1.39 (2) |
C35B—C36B | 1.366 (19) | C4A—C5A | 1.39 (2) |
C36A—C37A | 1.39 (2) | C4B—C5B | 1.41 (2) |
C36D—C37D | 1.37 (2) | C5B—C6B | 1.33 (2) |
C36C—C37C | 1.41 (2) | C5D—C6D | 1.45 (2) |
C36B—C37B | 1.36 (2) | C5A—C6A | 1.39 (2) |
Cu18—N91Bii | 1.933 (13) | C6D—C7D | 1.44 (2) |
Cu18—N91A | 1.937 (13) | C6A—C7A | 1.40 (2) |
Cu18—N92B | 2.010 (14) | C6B—C7B | 1.40 (2) |
Br10—C95A | 1.922 (18) | Cu3—N11B | 1.899 (12) |
Br11—C95B | 1.898 (17) | Cu3—N11A | 1.975 (12) |
N91A—C98A | 1.316 (19) | Cu3—N12D | 2.017 (14) |
N91A—N92A | 1.434 (16) | Cu4—N11C | 1.909 (14) |
N91B—C98B | 1.331 (18) | Cu4—N11D | 1.938 (13) |
N91B—N92B | 1.369 (17) | Cu4—N12B | 2.032 (14) |
N91B—Cu18ii | 1.933 (13) | Br2B—C15B | 1.972 (18) |
N92B—C99B | 1.313 (17) | Br2A—C15A | 1.920 (18) |
N92A—C99A | 1.302 (18) | Br2D—C15D | 1.972 (19) |
N93B—C99B | 1.332 (19) | Br2C—C15C | 1.900 (19) |
N93B—C98B | 1.368 (17) | N11D—C18D | 1.33 (2) |
N93B—N94B | 1.373 (16) | N11D—N12D | 1.366 (17) |
N93A—C98A | 1.332 (18) | N11A—C18A | 1.328 (19) |
N93A—C99A | 1.350 (19) | N11A—N12A | 1.396 (17) |
N93A—N94A | 1.400 (17) | N11B—C18B | 1.31 (2) |
N94B—C91B | 1.268 (19) | N11B—N12B | 1.432 (16) |
N94A—C91A | 1.251 (18) | N11C—C18C | 1.326 (19) |
C91B—C92B | 1.45 (2) | N11C—N12C | 1.437 (17) |
C91A—C92A | 1.47 (2) | N12B—C19B | 1.298 (19) |
C92A—C97A | 1.37 (2) | N12D—C19D | 1.333 (19) |
C92A—C93A | 1.372 (19) | N12C—C19C | 1.254 (19) |
C92B—C97B | 1.39 (2) | N12A—C19A | 1.327 (19) |
C92B—C93B | 1.41 (2) | N13B—C18B | 1.337 (18) |
C93B—C94B | 1.39 (2) | N13B—C19B | 1.38 (2) |
C93A—C94A | 1.41 (2) | N13B—N14B | 1.421 (16) |
C94B—C95B | 1.41 (2) | N13A—C18A | 1.326 (18) |
C94A—C95A | 1.36 (2) | N13A—C19A | 1.35 (2) |
C95A—C96A | 1.40 (2) | N13A—N14C | 1.441 (17) |
C95B—C96B | 1.39 (2) | N13D—C19D | 1.37 (2) |
C96A—C97A | 1.41 (2) | N13D—N14D | 1.372 (17) |
C96B—C97B | 1.38 (2) | N13D—C18D | 1.405 (19) |
Cu15—N71B | 1.925 (12) | N13C—C18C | 1.367 (17) |
Cu15—N71A | 1.931 (13) | N13C—C19C | 1.38 (2) |
Cu15—N72D | 2.039 (14) | N13C—N14A | 1.392 (17) |
Cu16—N71C | 1.913 (12) | N14B—C11B | 1.261 (19) |
Cu16—N71D | 1.932 (13) | N14C—C11A | 1.341 (19) |
Cu16—N72B | 2.034 (15) | N14D—C11D | 1.263 (19) |
Br8B—C75B | 1.916 (15) | N14A—C11C | 1.26 (2) |
Br8A—C75A | 1.873 (18) | C11A—C12A | 1.45 (2) |
Br8D—C75D | 1.867 (16) | C11B—C12B | 1.52 (2) |
Br8C—C75C | 1.922 (19) | C11C—C12C | 1.47 (2) |
N71A—C78A | 1.314 (19) | C11D—C12D | 1.46 (2) |
N71A—N72A | 1.388 (16) | C12A—C17A | 1.39 (2) |
N71B—C78B | 1.311 (19) | C12A—C13A | 1.46 (2) |
N71B—N72B | 1.367 (16) | C12C—C17C | 1.38 (2) |
N71D—C78D | 1.31 (2) | C12C—C13C | 1.44 (2) |
N71D—N72D | 1.360 (16) | C12B—C17B | 1.41 (2) |
N71C—C78C | 1.329 (19) | C12B—C13B | 1.41 (2) |
N71C—N72C | 1.417 (16) | C12D—C17D | 1.38 (2) |
N72B—C79B | 1.326 (19) | C12D—C13D | 1.42 (2) |
N72D—C79D | 1.338 (18) | C13D—C14D | 1.37 (2) |
N72C—C79C | 1.324 (18) | C13B—C14B | 1.38 (2) |
N72A—C79A | 1.289 (17) | C13A—C14A | 1.43 (2) |
N73A—C78A | 1.336 (18) | C13C—C14C | 1.42 (3) |
N73A—C79A | 1.348 (18) | C14C—C15C | 1.35 (3) |
N73A—N74A | 1.372 (16) | C14D—C15D | 1.31 (2) |
N73B—C78B | 1.350 (17) | C14B—C15B | 1.40 (2) |
N73B—C79B | 1.40 (2) | C14A—C15A | 1.40 (2) |
N73B—N74B | 1.433 (17) | C15B—C16B | 1.44 (2) |
N73C—C78C | 1.359 (18) | C15C—C16C | 1.36 (2) |
N73C—C79C | 1.373 (19) | C15A—C16A | 1.39 (2) |
N73C—N74C | 1.374 (16) | C15D—C16D | 1.39 (2) |
N73D—C79D | 1.371 (19) | C16D—C17D | 1.40 (2) |
N73D—N74D | 1.371 (17) | C16A—C17A | 1.36 (2) |
N73D—C78D | 1.399 (18) | C16C—C17C | 1.46 (2) |
N74B—C71B | 1.270 (18) | C17B—C16B | 1.44 (2) |
N74A—C71A | 1.288 (19) | S1—O2 | 1.405 (14) |
N74D—C71D | 1.250 (19) | S1—O1 | 1.417 (13) |
N74C—C71M | 1.294 (18) | S1—O3 | 1.437 (15) |
C71B—C72B | 1.44 (2) | S1—C101 | 1.83 (2) |
C71A—C72A | 1.40 (2) | F1—C101 | 1.319 (19) |
C71D—C72D | 1.48 (2) | S2—O6 | 1.433 (11) |
C71M—C72C | 1.44 (2) | S2—O5 | 1.437 (11) |
C72B—C73B | 1.348 (18) | S2—O4 | 1.444 (12) |
C72B—C77B | 1.39 (2) | S2—C102 | 1.833 (19) |
C72A—C73A | 1.411 (19) | F2—C101 | 1.24 (2) |
C72A—C77A | 1.45 (2) | F3—C101 | 1.29 (2) |
C72D—C73D | 1.384 (19) | S3—O7 | 1.398 (14) |
C72D—C77D | 1.40 (2) | S3—O9 | 1.413 (12) |
C72C—C77C | 1.36 (2) | S3—O8 | 1.425 (16) |
C72C—C73C | 1.428 (19) | S3—C103 | 1.74 (2) |
C73D—C74D | 1.38 (2) | F4—C102 | 1.327 (18) |
C73B—C74B | 1.40 (2) | S4—O12 | 1.424 (11) |
C73A—C74A | 1.32 (2) | S4—O11 | 1.445 (13) |
C73C—C74C | 1.33 (2) | S4—O10 | 1.443 (11) |
C74D—C75D | 1.38 (2) | S4—C104 | 1.831 (19) |
C74A—C75A | 1.41 (2) | F5—C102 | 1.324 (19) |
C74B—C75B | 1.38 (2) | S5—O13 | 1.400 (13) |
C74C—C75C | 1.42 (2) | S5—O15 | 1.404 (12) |
C75D—C76D | 1.41 (2) | S5—O14 | 1.438 (16) |
C75A—C76A | 1.39 (2) | S5—C105 | 1.83 (2) |
C75B—C76B | 1.359 (18) | F6—C102 | 1.32 (2) |
C75C—C76C | 1.39 (2) | S6—O16 | 1.423 (11) |
C76B—C77B | 1.40 (2) | S6—O18 | 1.432 (11) |
C76A—C77A | 1.42 (2) | S6—O17 | 1.462 (11) |
C76D—C77D | 1.31 (2) | S6—C106 | 1.801 (18) |
C76C—C77C | 1.39 (2) | F7—C103 | 1.26 (2) |
Cu9—N41B | 1.954 (13) | S7—O21 | 1.386 (13) |
Cu9—N41A | 1.964 (13) | S7—O20 | 1.393 (13) |
Cu9—N42D | 2.015 (14) | S7—O19 | 1.443 (16) |
Cu10—N41C | 1.933 (13) | S7—C107 | 1.74 (2) |
Cu10—N41D | 1.932 (13) | S8—O22 | 1.414 (10) |
Cu10—N42B | 2.001 (13) | S8—O24 | 1.424 (11) |
Br5D—C45D | 1.905 (16) | S8—O23 | 1.439 (13) |
Br5A—C45A | 1.908 (17) | S8—C108 | 1.790 (18) |
Br5B—C45B | 1.867 (16) | F8—C103 | 1.30 (2) |
Br5C—C45C | 1.893 (16) | S9—O25 | 1.410 (11) |
N41D—C48D | 1.31 (2) | S9—O26 | 1.430 (12) |
N41D—N42D | 1.400 (17) | S9—O27 | 1.440 (11) |
N41B—C48B | 1.31 (2) | S9—C109 | 1.83 (2) |
N41B—N42B | 1.403 (17) | F9—C103 | 1.41 (2) |
N41A—C48A | 1.34 (2) | F10—C104 | 1.347 (19) |
N41A—N42A | 1.376 (17) | S10—O28 | 1.432 (12) |
N41C—C48C | 1.32 (2) | S10—O29 | 1.444 (11) |
N41C—N42C | 1.414 (17) | S10—O30 | 1.466 (11) |
N42B—C49B | 1.321 (18) | S10—C110 | 1.79 (2) |
N42C—C49C | 1.244 (18) | F11—C104 | 1.31 (2) |
N42D—C49D | 1.309 (19) | S11—O33 | 1.403 (14) |
N42A—C49A | 1.291 (19) | S11—O32 | 1.416 (18) |
N43B—C49B | 1.35 (2) | S11—O31 | 1.421 (14) |
N43B—C48B | 1.351 (18) | S11—C111 | 1.81 (3) |
N43B—N44B | 1.419 (17) | F12—C104 | 1.30 (2) |
N43A—C48A | 1.312 (18) | S12—O36 | 1.397 (13) |
N43A—N44A | 1.406 (17) | S12—O35 | 1.417 (12) |
N43A—C49A | 1.41 (2) | S12—O34 | 1.443 (15) |
N43C—C49C | 1.34 (2) | S12—C112 | 1.83 (2) |
N43C—C48C | 1.360 (18) | F13—C105 | 1.27 (3) |
N43C—N44C | 1.422 (18) | S13—O38 | 1.426 (11) |
N43D—C49D | 1.34 (2) | S13—O39 | 1.441 (12) |
N43D—C48D | 1.347 (17) | S13—O37 | 1.452 (13) |
N43D—N44D | 1.417 (17) | S13—C113 | 1.78 (2) |
N44B—C41B | 1.270 (19) | F14—C105 | 1.26 (3) |
N44A—C41A | 1.28 (2) | S14—O40 | 1.386 (13) |
N44D—C41D | 1.30 (2) | S14—O42 | 1.433 (17) |
N44C—C41C | 1.255 (19) | S14—O41 | 1.454 (13) |
C41B—C42B | 1.45 (2) | S14—C114 | 1.78 (2) |
C41D—C42D | 1.46 (2) | F15—C105 | 1.31 (2) |
C41C—C42C | 1.49 (2) | S15—O45 | 1.464 (13) |
C41A—C42A | 1.46 (2) | S15—O44 | 1.475 (14) |
C42B—C47B | 1.35 (2) | S15—O43 | 1.500 (18) |
C42B—C43B | 1.45 (2) | S15—C115 | 1.847 (19) |
C42A—C47A | 1.41 (2) | F16—C106 | 1.352 (18) |
C42A—C43A | 1.43 (2) | S16—O46 | 1.447 (13) |
C42D—C47D | 1.37 (2) | S16—O47 | 1.442 (11) |
C42D—C43D | 1.43 (2) | S16—O48 | 1.484 (12) |
C42C—C47C | 1.37 (2) | S16—C116 | 1.830 (19) |
C42C—C43C | 1.42 (2) | F17—C106 | 1.289 (18) |
C43D—C44D | 1.37 (2) | S17—O50 | 1.370 (19) |
C43A—C44A | 1.36 (2) | S17—O49 | 1.412 (14) |
C43C—C44C | 1.39 (2) | S17—O51 | 1.41 (2) |
C43B—C44B | 1.41 (2) | S17—C117 | 1.74 (3) |
C44D—C45D | 1.39 (2) | F18—C106 | 1.359 (19) |
C44A—C45A | 1.39 (2) | S18—O52 | 1.417 (13) |
C44B—C45B | 1.40 (2) | S18—O54 | 1.419 (13) |
C44C—C45C | 1.37 (2) | S18—O53 | 1.444 (16) |
C45A—C46A | 1.366 (19) | S18—C118 | 1.85 (2) |
C45B—C46B | 1.43 (2) | F19—C107 | 1.28 (2) |
C45D—C46D | 1.37 (2) | F20—C107 | 1.31 (2) |
C45C—C46C | 1.34 (2) | F21—C107 | 1.31 (2) |
C46B—C47B | 1.40 (2) | F22—C108 | 1.352 (18) |
C46A—C47A | 1.40 (2) | F23—C108 | 1.386 (19) |
C46D—C47D | 1.46 (2) | F24—C108 | 1.273 (18) |
C46C—C47C | 1.43 (2) | F25—C109 | 1.324 (19) |
Cu13—N61A | 1.926 (13) | F26—C109 | 1.29 (2) |
Cu13—N61B | 1.936 (13) | F27—C109 | 1.37 (2) |
Cu13—N62D | 2.070 (13) | F28—C110 | 1.296 (18) |
Cu14—N61D | 1.921 (12) | F29—C110 | 1.34 (2) |
Cu14—N61C | 1.943 (12) | F30—C110 | 1.334 (19) |
Cu14—N62B | 2.047 (13) | F31—C111 | 1.20 (3) |
Br7A—C65A | 1.882 (16) | F32—C111 | 1.34 (3) |
Br7D—C65D | 1.878 (16) | F33—C111 | 1.32 (2) |
Br7C—C65C | 1.873 (18) | F34—C112 | 1.27 (2) |
Br7B—C65B | 1.890 (15) | F35—C112 | 1.30 (2) |
N61A—C68A | 1.339 (19) | F36—C112 | 1.28 (2) |
N61A—N62A | 1.387 (15) | F37—C113 | 1.36 (2) |
N61D—C68D | 1.301 (18) | F38—C113 | 1.33 (2) |
N61D—N62D | 1.392 (16) | F39—C113 | 1.275 (19) |
N61C—C68C | 1.319 (19) | F40—C114 | 1.31 (3) |
N61C—N62C | 1.415 (15) | F41—C114 | 1.26 (3) |
N61B—C68B | 1.324 (19) | F42—C114 | 1.33 (2) |
N61B—N62B | 1.371 (16) | F43—C115 | 1.33 (2) |
N62A—C69A | 1.27 (2) | F44—C115 | 1.28 (2) |
N62D—C69D | 1.308 (17) | F45—C115 | 1.29 (2) |
N62C—C69C | 1.322 (19) | F46—C116 | 1.30 (2) |
N62B—C69B | 1.289 (18) | F47—C116 | 1.33 (2) |
N63A—C68A | 1.355 (17) | F48—C116 | 1.34 (2) |
N63A—C69A | 1.38 (2) | F49—C117 | 1.24 (3) |
N63A—N64A | 1.418 (17) | F50—C117 | 1.30 (3) |
N63D—C68D | 1.347 (17) | F51—C117 | 1.37 (3) |
N63D—C69D | 1.366 (19) | F52—C118 | 1.34 (2) |
N63D—N64D | 1.388 (16) | F53—C118 | 1.30 (2) |
N63C—C69C | 1.367 (19) | F54—C118 | 1.26 (2) |
| | | |
N21A—Cu6—N21B | 137.9 (6) | C62B—C63B—C64B | 119.4 (16) |
N21A—Cu6—N22D | 109.3 (5) | C65A—C64A—C63A | 120.7 (16) |
N21B—Cu6—N22D | 112.8 (5) | C65D—C64D—C63D | 121.4 (14) |
N21C—Cu5—N21D | 137.4 (6) | C63C—C64C—C65C | 120.3 (16) |
N21C—Cu5—N22B | 110.0 (5) | C65B—C64B—C63B | 119.0 (15) |
N21D—Cu5—N22B | 112.4 (5) | C64A—C65A—C66A | 121.4 (17) |
C28C—N21C—N22C | 109.1 (12) | C64A—C65A—Br7A | 121.4 (12) |
C28C—N21C—Cu5 | 129.4 (11) | C66A—C65A—Br7A | 117.2 (13) |
N22C—N21C—Cu5 | 121.6 (10) | C64D—C65D—C66D | 120.1 (16) |
C28D—N21D—N22D | 109.2 (13) | C64D—C65D—Br7D | 121.4 (12) |
C28D—N21D—Cu5 | 127.3 (12) | C66D—C65D—Br7D | 118.5 (13) |
N22D—N21D—Cu5 | 123.5 (11) | C64C—C65C—C66C | 117.6 (17) |
C28A—N21A—N22A | 103.8 (13) | C64C—C65C—Br7C | 120.0 (13) |
C28A—N21A—Cu6 | 133.0 (12) | C66C—C65C—Br7C | 122.3 (14) |
N22A—N21A—Cu6 | 123.2 (10) | C64B—C65B—C66B | 120.9 (16) |
C28B—N21B—N22B | 106.8 (12) | C64B—C65B—Br7B | 119.5 (12) |
C28B—N21B—Cu6 | 131.0 (12) | C66B—C65B—Br7B | 119.6 (13) |
N22B—N21B—Cu6 | 122.1 (10) | C65A—C66A—C67A | 116.1 (16) |
C29D—N22D—N21D | 107.9 (14) | C67D—C66D—C65D | 118.5 (18) |
C29D—N22D—Cu6 | 126.6 (11) | C67C—C66C—C65C | 123.2 (17) |
N21D—N22D—Cu6 | 123.6 (10) | C65B—C66B—C67B | 121.0 (16) |
C29B—N22B—N21B | 107.3 (12) | C62A—C67A—C66A | 121.5 (15) |
C29B—N22B—Cu5 | 127.3 (10) | C62D—C67D—C66D | 122.9 (17) |
N21B—N22B—Cu5 | 124.6 (9) | C62C—C67C—C66C | 118.1 (16) |
C29A—N22A—N21A | 106.5 (13) | C62B—C67B—C66B | 117.1 (15) |
C29C—N22C—N21C | 102.6 (13) | N61A—C68A—N63A | 108.4 (14) |
C28B—N23B—C29B | 107.5 (14) | N61D—C68D—N63D | 112.1 (15) |
C28B—N23B—N24B | 131.9 (15) | N61C—C68C—N63C | 109.3 (14) |
C29B—N23B—N24B | 120.6 (12) | N61B—C68B—N63B | 109.4 (15) |
C28D—N23D—C29D | 107.1 (13) | N62A—C69A—N63A | 114.1 (16) |
C28D—N23D—N24D | 132.6 (14) | N62D—C69D—N63D | 108.8 (14) |
C29D—N23D—N24D | 120.2 (13) | N62C—C69C—N63C | 110.8 (14) |
C28A—N23A—C29A | 101.5 (15) | N62B—C69B—N63B | 108.3 (14) |
C28A—N23A—N224 | 134.9 (14) | N51A—Cu11—N51B | 136.9 (6) |
C29A—N23A—N224 | 123.4 (13) | N51A—Cu11—N52D | 108.8 (6) |
C29C—N23C—C28C | 106.2 (15) | N51B—Cu11—N52D | 114.1 (6) |
C29C—N23C—N24C | 121.3 (14) | N51D—Cu12—N51C | 137.7 (6) |
C28C—N23C—N24C | 132.4 (14) | N51D—Cu12—N52B | 113.6 (6) |
C21B—N24B—N23B | 116.4 (13) | N51C—Cu12—N52B | 108.7 (6) |
C21D—N24D—N23D | 114.9 (13) | C58B—N51B—N52B | 111.5 (13) |
C21C—N24C—N23C | 114.4 (13) | C58B—N51B—Cu11 | 126.3 (12) |
C21A—N224—N23A | 116.0 (13) | N52B—N51B—Cu11 | 122.0 (10) |
N224—C21A—C22A | 123.6 (16) | C59C—N51C—N52C | 111.0 (13) |
N24B—C21B—C22B | 120.9 (15) | C59C—N51C—Cu12 | 128.3 (11) |
N24C—C21C—C22C | 119.5 (15) | N52C—N51C—Cu12 | 120.6 (11) |
N24D—C21D—C22D | 124.1 (16) | C58A—N51A—N52A | 106.7 (13) |
C27B—C22B—C21B | 120.0 (14) | C58A—N51A—Cu11 | 131.6 (12) |
C27B—C22B—C23B | 115.6 (15) | N52A—N51A—Cu11 | 121.5 (11) |
C21B—C22B—C23B | 124.3 (16) | C58D—N51D—N52D | 107.4 (13) |
C27A—C22A—C23A | 119.1 (17) | C58D—N51D—Cu12 | 129.6 (12) |
C27A—C22A—C21A | 120.6 (15) | N52D—N51D—Cu12 | 122.9 (11) |
C23A—C22A—C21A | 120.2 (16) | C59B—N52B—N51B | 104.3 (13) |
C27D—C22D—C23D | 119.4 (16) | C59B—N52B—Cu12 | 131.0 (11) |
C27D—C22D—C21D | 121.9 (15) | N51B—N52B—Cu12 | 124.1 (10) |
C23D—C22D—C21D | 118.7 (16) | C59A—N52A—N51A | 105.6 (14) |
C23C—C22C—C27C | 119.7 (16) | C58C—N52C—N51C | 104.1 (14) |
C23C—C22C—C21C | 122.8 (15) | C59D—N52D—N51D | 106.3 (14) |
C27C—C22C—C21C | 117.5 (15) | C59D—N52D—Cu11 | 130.3 (12) |
C24D—C23D—C22D | 120.1 (17) | N51D—N52D—Cu11 | 122.7 (10) |
C24B—C23B—C22B | 120.0 (17) | C59D—N53D—C58D | 105.1 (14) |
C22A—C23A—C24C | 118.9 (16) | C59D—N53D—N54D | 123.2 (13) |
C22C—C23C—C24A | 119.5 (16) | C58D—N53D—N54D | 131.7 (15) |
C25B—C24B—C23B | 120.5 (16) | C59B—N53B—N54B | 119.5 (13) |
C25A—C24C—C23A | 118.9 (16) | C59B—N53B—C58B | 107.7 (14) |
C25D—C24D—C23D | 117.8 (17) | N54B—N53B—C58B | 132.7 (14) |
C25C—C24A—C23C | 119.8 (16) | C59A—N53A—C58A | 106.7 (15) |
C24C—C25A—C26A | 121.7 (16) | C59A—N53A—N54A | 122.5 (14) |
C24C—C25A—Br3A | 118.9 (12) | C58A—N53A—N54A | 130.7 (14) |
C26A—C25A—Br3A | 119.4 (13) | C58C—N53C—C59C | 106.6 (15) |
C26D—C25D—C24D | 121.7 (16) | C58C—N53C—N54C | 122.3 (14) |
C26D—C25D—Br3D | 118.2 (13) | C59C—N53C—N54C | 130.9 (15) |
C24D—C25D—Br3D | 120.0 (12) | C51D—N54D—N53D | 113.2 (13) |
C26B—C25B—C24B | 121.4 (15) | C51B—N54B—N53B | 114.5 (13) |
C26B—C25B—Br3B | 120.3 (13) | C51C—N54C—N53C | 114.6 (14) |
C24B—C25B—Br3B | 118.2 (12) | C51A—N54A—N53A | 117.1 (13) |
C24A—C25C—C26C | 121.9 (17) | N54D—C51D—C52D | 117.2 (15) |
C24A—C25C—Br3C | 120.1 (13) | N54B—C51B—C52B | 118.7 (14) |
C26C—C25C—Br3C | 117.9 (13) | N54A—C51A—C52A | 122.3 (15) |
C25B—C26B—C27B | 120.5 (16) | N54C—C51C—C52C | 121.2 (15) |
C27A—C26A—C25A | 116.9 (17) | C57D—C52D—C53D | 121.9 (16) |
C27C—C26C—C25C | 116.8 (16) | C57D—C52D—C51D | 116.3 (14) |
C27D—C26D—C25D | 119.2 (17) | C53D—C52D—C51D | 121.8 (16) |
C22B—C27B—C26B | 121.9 (15) | C53C—C52C—C57C | 119.5 (16) |
C26C—C27C—C22C | 122.1 (16) | C53C—C52C—C51C | 121.1 (15) |
C26A—C27A—C22A | 124.4 (16) | C57C—C52C—C51C | 119.4 (14) |
C26D—C27D—C22D | 121.7 (16) | C57B—C52B—C53B | 119.3 (16) |
N21B—C28B—N23B | 111.0 (16) | C57B—C52B—C51B | 117.3 (14) |
N21D—C28D—N23D | 107.4 (15) | C53B—C52B—C51B | 123.3 (16) |
N21C—C28C—N23C | 108.1 (14) | C57A—C52A—C53A | 121.0 (17) |
N21A—C28A—N23A | 114.9 (16) | C57A—C52A—C51A | 117.6 (15) |
N22A—C29A—N23A | 113.4 (15) | C53A—C52A—C51A | 121.4 (16) |
N22D—C29D—N23D | 108.4 (14) | C54D—C53D—C52D | 119.0 (17) |
N22B—C29B—N23B | 107.4 (13) | C52B—C53B—C54B | 119.7 (17) |
N23C—C29C—N22C | 114.0 (16) | C54C—C53C—C52C | 119.2 (17) |
N81A—Cu17—N81B | 135.6 (6) | C54A—C53A—C52A | 117.3 (17) |
N81A—Cu17—N82Bi | 109.0 (6) | C55D—C54D—C53D | 119.0 (16) |
N81B—Cu17—N82Bi | 115.1 (5) | C53C—C54C—C55C | 118.1 (16) |
C88—N81A—N82A | 108.7 (13) | C55B—C54B—C53B | 117.3 (16) |
C88—N81A—Cu17 | 130.1 (11) | C55A—C54A—C53A | 122.6 (16) |
N82A—N81A—Cu17 | 121.0 (11) | C56B—C55B—C54B | 123.7 (18) |
C88B—N81B—N82B | 109.6 (13) | C56B—C55B—Br6B | 118.4 (15) |
C88B—N81B—Cu17 | 128.6 (12) | C54B—C55B—Br6B | 118.0 (13) |
N82B—N81B—Cu17 | 121.8 (10) | C56C—C55C—C54C | 126.1 (16) |
C89—N82A—N81A | 104.5 (14) | C56C—C55C—Br6C | 116.1 (12) |
C89B—N82B—N81B | 106.0 (14) | C54C—C55C—Br6C | 117.8 (12) |
C89B—N82B—Cu17i | 130.6 (12) | C54D—C55D—C56D | 121.6 (16) |
N81B—N82B—Cu17i | 123.1 (10) | C54D—C55D—Br6D | 119.8 (12) |
C89—N83A—N84A | 126.7 (14) | C56D—C55D—Br6D | 118.6 (13) |
C89—N83A—C88 | 102.4 (14) | C54A—C55A—C56A | 120.3 (16) |
N84A—N83A—C88 | 130.8 (14) | C54A—C55A—Br6A | 120.5 (12) |
C89B—N83B—C88B | 106.1 (14) | C56A—C55A—Br6A | 119.2 (13) |
C89B—N83B—N84B | 122.7 (13) | C55C—C56C—C57C | 114.1 (16) |
C88B—N83B—N84B | 131.1 (14) | C57D—C56D—C55D | 119.1 (16) |
C81A—N84A—N83A | 117.7 (13) | C57A—C56A—C55A | 117.9 (16) |
C81B—N84B—N83B | 115.7 (13) | C55B—C56B—C57B | 119.1 (19) |
N84A—C81A—C82A | 121.7 (15) | C56D—C57D—C52D | 119.4 (15) |
N84B—C81B—C82B | 122.4 (16) | C56C—C57C—C52C | 123.0 (16) |
C83A—C82A—C87A | 118.4 (16) | C52A—C57A—C56A | 120.7 (16) |
C83A—C82A—C81A | 121.5 (16) | C56B—C57B—C52B | 120.7 (16) |
C87A—C82A—C81A | 120.1 (15) | N52C—C58C—N53C | 112.3 (15) |
C83B—C82B—C87B | 123.1 (16) | N51B—C58B—N53B | 106.3 (16) |
C83B—C82B—C81B | 120.0 (16) | N51A—C58A—N53A | 110.3 (15) |
C87B—C82B—C81B | 116.8 (14) | N51D—C58D—N53D | 109.0 (16) |
C84A—C83A—C82A | 120.5 (16) | N53B—C59B—N52B | 110.0 (14) |
C82B—C83B—C84B | 117.1 (16) | N52D—C59D—N53D | 112.1 (15) |
C85A—C84A—C83A | 117.5 (17) | N51C—C59C—N53C | 105.8 (14) |
C85B—C84B—C83B | 121.4 (16) | N53A—C59A—N52A | 110.6 (15) |
C86A—C85A—C84A | 122.9 (17) | N1B—Cu1—N1A | 137.0 (6) |
C86A—C85A—Br9A | 118.7 (13) | N1B—Cu1—N2D | 113.9 (6) |
C84A—C85A—Br9A | 118.3 (13) | N1A—Cu1—N2D | 109.1 (6) |
C86B—C85B—C84B | 120.6 (17) | N1C—Cu2—N1D | 137.3 (6) |
C86B—C85B—Br9B | 119.1 (14) | N1C—Cu2—N2B | 111.1 (6) |
C84B—C85B—Br9B | 120.3 (12) | N1D—Cu2—N2B | 111.7 (6) |
C87A—C86A—C85A | 119.7 (17) | C8B—N1B—N2B | 106.0 (13) |
C85B—C86B—C87B | 120.9 (17) | C8B—N1B—Cu1 | 131.1 (13) |
C86A—C87A—C82A | 121.0 (16) | N2B—N1B—Cu1 | 122.6 (10) |
C86B—C87B—C82B | 116.8 (15) | C8C—N1C—N2C | 109.4 (13) |
N81A—C88—N83A | 108.2 (14) | C8C—N1C—Cu2 | 129.4 (11) |
N81B—C88B—N83B | 106.7 (16) | N2C—N1C—Cu2 | 121.1 (11) |
N82A—C89—N83A | 116.1 (16) | C8A—N1A—N2A | 105.5 (12) |
N82B—C89B—N83B | 111.5 (14) | C8A—N1A—Cu1 | 130.9 (11) |
N31A—Cu7—N31B | 137.0 (6) | N2A—N1A—Cu1 | 123.4 (10) |
N31A—Cu7—N32D | 108.2 (6) | C8D—N1D—N2D | 107.2 (13) |
N31B—Cu7—N32D | 114.1 (6) | C8D—N1D—Cu2 | 128.2 (12) |
N31C—Cu8—N31D | 136.2 (6) | N2D—N1D—Cu2 | 124.6 (11) |
N31C—Cu8—N32B | 109.9 (6) | C9C—N2C—N1C | 107.7 (13) |
N31D—Cu8—N32B | 113.7 (5) | C9D—N2D—N1D | 107.1 (14) |
C38A—N31A—N32A | 106.1 (13) | C9D—N2D—Cu1 | 129.5 (12) |
C38A—N31A—Cu7 | 130.4 (12) | N1D—N2D—Cu1 | 123.3 (10) |
N32A—N31A—Cu7 | 123.1 (12) | C9B—N2B—N1B | 107.4 (14) |
C38D—N31D—N32D | 109.8 (12) | C9B—N2B—Cu2 | 128.4 (12) |
C38D—N31D—Cu8 | 127.8 (11) | N1B—N2B—Cu2 | 123.5 (10) |
N32D—N31D—Cu8 | 120.9 (10) | C9A—N2A—N1A | 106.6 (13) |
C38C—N31C—N32C | 106.0 (13) | C9B—N3B—C8B | 105.0 (14) |
C38C—N31C—Cu8 | 132.1 (12) | C9B—N3B—N4B | 121.0 (13) |
N32C—N31C—Cu8 | 121.5 (11) | C8B—N3B—N4B | 133.9 (14) |
C38B—N31B—N32B | 106.8 (13) | C9D—N3D—C8D | 107.3 (14) |
C38B—N31B—Cu7 | 130.0 (13) | C9D—N3D—N4D | 121.2 (13) |
N32B—N31B—Cu7 | 123.2 (11) | C8D—N3D—N4D | 131.2 (14) |
C39A—N32A—N31A | 107.2 (14) | C8C—N3C—C9C | 108.3 (14) |
C39D—N32D—N31D | 104.1 (13) | C8C—N3C—N4C | 135.5 (15) |
C39D—N32D—Cu7 | 131.5 (11) | C9C—N3C—N4C | 116.1 (13) |
N31D—N32D—Cu7 | 124.3 (9) | C8A—N3A—C9A | 105.3 (14) |
C39C—N32C—N31C | 108.1 (14) | C8A—N3A—N4A | 130.5 (14) |
C39B—N32B—N31B | 108.3 (13) | C9A—N3A—N4A | 124.2 (13) |
C39B—N32B—Cu8 | 128.7 (11) | C1D—N4D—N3D | 115.0 (12) |
N31B—N32B—Cu8 | 122.9 (10) | C1C—N4C—N3C | 109.8 (13) |
C39A—N33A—C38A | 103.5 (14) | C1B—N4B—N3B | 113.8 (13) |
C39A—N33A—N34A | 123.0 (13) | C1A—N4A—N3A | 116.3 (13) |
C38A—N33A—N34A | 133.5 (14) | N4D—C1D—C2D | 117.8 (14) |
C39D—N33D—C38D | 108.6 (15) | N4A—C1A—C2A | 119.6 (15) |
C39D—N33D—N34D | 120.9 (13) | N4B—C1B—C2B | 120.2 (14) |
C38D—N33D—N34D | 130.4 (15) | N4C—C1C—C2C | 119.7 (15) |
C38C—N33C—C39C | 105.0 (15) | C7D—C2D—C3D | 122.8 (15) |
C38C—N33C—N34C | 134.8 (14) | C7D—C2D—C1D | 116.4 (14) |
C39C—N33C—N34C | 120.1 (13) | C3D—C2D—C1D | 120.8 (15) |
C38B—N33B—C39B | 104.4 (14) | C3C—C2C—C7C | 120.0 |
C38B—N33B—N34B | 132.0 (15) | C3C—C2C—C1C | 122.4 (9) |
C39B—N33B—N34B | 123.6 (13) | C7C—C2C—C1C | 117.6 (9) |
C31A—N34A—N33A | 115.8 (13) | C4C—C3C—C2C | 120.0 |
C31D—N34D—N33D | 114.2 (14) | C3C—C4C—C5C | 120.0 |
C31C—N34C—N33C | 111.2 (13) | C6C—C5C—C4C | 120.0 |
C31B—N34B—N33B | 116.5 (13) | C6C—C5C—Br1C | 121.0 (6) |
N34A—C31A—C32A | 120.9 (14) | C4C—C5C—Br1C | 119.0 (6) |
N34D—C31D—C32D | 119.7 (15) | C5C—C6C—C7C | 120.0 |
N34C—C31C—C32C | 116.3 (15) | C6C—C7C—C2C | 120.0 |
N34B—C31B—C32B | 122.3 (15) | C3B—C2B—C7B | 121.2 (16) |
C37A—C32A—C33A | 118.9 (16) | C3B—C2B—C1B | 120.3 (15) |
C37A—C32A—C31A | 117.6 (14) | C7B—C2B—C1B | 118.5 (14) |
C33A—C32A—C31A | 123.4 (15) | C3A—C2A—C7A | 120.9 (17) |
C33D—C32D—C37D | 119.1 (16) | C3A—C2A—C1A | 123.4 (17) |
C33D—C32D—C31D | 122.9 (16) | C7A—C2A—C1A | 115.6 (15) |
C37D—C32D—C31D | 117.9 (15) | C2D—C3D—C4D | 116.9 (16) |
C33C—C32C—C37C | 121.0 (17) | C2B—C3B—C4B | 120.8 (17) |
C33C—C32C—C31C | 123.6 (16) | C2A—C3A—C4A | 121.1 (17) |
C37C—C32C—C31C | 115.2 (14) | C5D—C4D—C3D | 119.6 (16) |
C33B—C32B—C37B | 118.0 (15) | C5A—C4A—C3A | 114.5 (15) |
C33B—C32B—C31B | 121.6 (15) | C5B—C4B—C3B | 114.5 (14) |
C37B—C32B—C31B | 120.2 (14) | C6B—C5B—C4B | 125.2 (15) |
C34A—C33A—C32A | 121.5 (17) | C6B—C5B—Br1B | 120.1 (13) |
C34D—C33D—C32D | 118.7 (16) | C4B—C5B—Br1B | 114.7 (11) |
C32C—C33C—C34C | 120.4 (17) | C4D—C5D—C6D | 124.2 (16) |
C32B—C33B—C34B | 121.5 (16) | C4D—C5D—Br1D | 118.6 (13) |
C33A—C34A—C35A | 120.6 (16) | C6D—C5D—Br1D | 117.2 (14) |
C35D—C34D—C33D | 123.0 (15) | C4A—C5A—C6A | 126.1 (18) |
C33C—C34C—C35C | 118.9 (16) | C4A—C5A—Br1A | 116.2 (13) |
C35B—C34B—C33B | 116.6 (14) | C6A—C5A—Br1A | 117.4 (14) |
C36A—C35A—C34A | 117.5 (17) | C7D—C6D—C5D | 112.5 (17) |
C36A—C35A—Br4A | 120.9 (14) | C5A—C6A—C7A | 116.4 (17) |
C34A—C35A—Br4A | 121.6 (13) | C5B—C6B—C7B | 117.8 (17) |
C34D—C35D—C36D | 119.3 (15) | C2D—C7D—C6D | 123.9 (16) |
C34D—C35D—Br4D | 121.9 (11) | C2B—C7B—C6B | 120.4 (16) |
C36D—C35D—Br4D | 118.8 (13) | C2A—C7A—C6A | 120.9 (16) |
C36C—C35C—C34C | 121.7 (17) | N1D—C8D—N3D | 108.4 (15) |
C36C—C35C—Br4C | 118.3 (13) | N1B—C8B—N3B | 110.9 (16) |
C34C—C35C—Br4C | 120.0 (13) | N3A—C8A—N1A | 110.4 (15) |
C36B—C35B—C34B | 123.8 (15) | N1C—C8C—N3C | 107.0 (14) |
C36B—C35B—Br4B | 119.0 (13) | N2B—C9B—N3B | 110.6 (15) |
C34B—C35B—Br4B | 117.2 (11) | N2D—C9D—N3D | 109.8 (14) |
C35A—C36A—C37A | 121.7 (17) | N2C—C9C—N3C | 107.6 (14) |
C37D—C36D—C35D | 119.0 (18) | N2A—C9A—N3A | 112.2 (13) |
C35C—C36C—C37C | 118.7 (16) | N11B—Cu3—N11A | 138.1 (6) |
C35B—C36B—C37B | 118.6 (17) | N11B—Cu3—N12D | 111.3 (6) |
C32A—C37A—C36A | 119.5 (16) | N11A—Cu3—N12D | 110.3 (5) |
C36D—C37D—C32D | 120.8 (17) | N11C—Cu4—N11D | 136.1 (6) |
C32C—C37C—C36C | 119.2 (15) | N11C—Cu4—N12B | 110.5 (6) |
C36B—C37B—C32B | 121.3 (15) | N11D—Cu4—N12B | 113.4 (6) |
N31A—C38A—N33A | 111.2 (14) | C18D—N11D—N12D | 109.2 (13) |
N31D—C38D—N33D | 105.9 (15) | C18D—N11D—Cu4 | 128.9 (12) |
N31C—C38C—N33C | 111.6 (16) | N12D—N11D—Cu4 | 121.5 (11) |
N31B—C38B—N33B | 110.9 (15) | C18A—N11A—N12A | 111.5 (13) |
N32A—C39A—N33A | 112.0 (15) | C18A—N11A—Cu3 | 130.5 (11) |
N32D—C39D—N33D | 111.5 (14) | N12A—N11A—Cu3 | 117.7 (10) |
N32C—C39C—N33C | 109.2 (15) | C18B—N11B—N12B | 104.6 (13) |
N32B—C39B—N33B | 109.5 (14) | C18B—N11B—Cu3 | 130.3 (12) |
N91Bii—Cu18—N91A | 137.9 (6) | N12B—N11B—Cu3 | 124.9 (10) |
N91Bii—Cu18—N92B | 111.8 (5) | C18C—N11C—N12C | 108.5 (13) |
N91A—Cu18—N92B | 110.3 (6) | C18C—N11C—Cu4 | 129.2 (12) |
C98A—N91A—N92A | 107.5 (12) | N12C—N11C—Cu4 | 121.9 (11) |
C98A—N91A—Cu18 | 131.2 (11) | C19B—N12B—N11B | 110.0 (14) |
N92A—N91A—Cu18 | 121.3 (10) | C19B—N12B—Cu4 | 128.4 (12) |
C98B—N91B—N92B | 108.3 (13) | N11B—N12B—Cu4 | 121.6 (9) |
C98B—N91B—Cu18ii | 129.2 (12) | C19D—N12D—N11D | 107.5 (14) |
N92B—N91B—Cu18ii | 122.5 (11) | C19D—N12D—Cu3 | 124.7 (12) |
C99B—N92B—N91B | 105.0 (13) | N11D—N12D—Cu3 | 126.9 (10) |
C99B—N92B—Cu18 | 128.7 (11) | C19C—N12C—N11C | 103.5 (14) |
N91B—N92B—Cu18 | 125.4 (10) | C19A—N12A—N11A | 104.3 (14) |
C99A—N92A—N91A | 102.9 (13) | C18B—N13B—C19B | 108.7 (14) |
C99B—N93B—C98B | 103.9 (13) | C18B—N13B—N14B | 131.9 (14) |
C99B—N93B—N94B | 125.4 (13) | C19B—N13B—N14B | 119.4 (13) |
C98B—N93B—N94B | 130.7 (14) | C18A—N13A—C19A | 111.1 (15) |
C98A—N93A—C99A | 104.7 (15) | C18A—N13A—N14C | 129.6 (15) |
C98A—N93A—N94A | 133.3 (14) | C19A—N13A—N14C | 119.3 (13) |
C99A—N93A—N94A | 121.9 (13) | C19D—N13D—N14D | 123.8 (13) |
C91B—N94B—N93B | 118.4 (13) | C19D—N13D—C18D | 104.8 (14) |
C91A—N94A—N93A | 115.2 (14) | N14D—N13D—C18D | 131.2 (14) |
N94B—C91B—C92B | 123.3 (15) | C18C—N13C—C19C | 103.3 (15) |
N94A—C91A—C92A | 122.5 (15) | C18C—N13C—N14A | 132.5 (15) |
C97A—C92A—C93A | 119.7 (17) | C19C—N13C—N14A | 124.1 (14) |
C97A—C92A—C91A | 118.5 (15) | C11B—N14B—N13B | 112.4 (13) |
C93A—C92A—C91A | 121.6 (16) | C11A—N14C—N13A | 113.1 (13) |
C97B—C92B—C93B | 119.7 (15) | C11D—N14D—N13D | 116.8 (13) |
C97B—C92B—C91B | 118.8 (14) | C11C—N14A—N13C | 116.2 (14) |
C93B—C92B—C91B | 121.2 (16) | N14C—C11A—C12A | 117.8 (15) |
C94B—C93B—C92B | 121.0 (17) | N14B—C11B—C12B | 118.8 (15) |
C92A—C93A—C94A | 120.7 (16) | N14A—C11C—C12C | 122.3 (16) |
C93B—C94B—C95B | 117.4 (16) | N14D—C11D—C12D | 122.7 (15) |
C95A—C94A—C93A | 117.4 (15) | C17A—C12A—C11A | 117.8 (16) |
C94A—C95A—C96A | 124.8 (17) | C17A—C12A—C13A | 120.0 (18) |
C94A—C95A—Br10 | 118.9 (13) | C11A—C12A—C13A | 122.0 (18) |
C96A—C95A—Br10 | 116.3 (13) | C17C—C12C—C13C | 123.8 (18) |
C96B—C95B—C94B | 121.9 (17) | C17C—C12C—C11C | 119.2 (15) |
C96B—C95B—Br11 | 118.3 (14) | C13C—C12C—C11C | 116.9 (16) |
C94B—C95B—Br11 | 119.6 (12) | C17B—C12B—C13B | 121.6 (16) |
C95A—C96A—C97A | 114.6 (16) | C17B—C12B—C11B | 115.5 (14) |
C97B—C96B—C95B | 119.4 (18) | C13B—C12B—C11B | 122.7 (16) |
C96B—C97B—C92B | 120.2 (16) | C17D—C12D—C13D | 118.3 (17) |
C92A—C97A—C96A | 122.6 (15) | C17D—C12D—C11D | 116.9 (15) |
N91A—C98A—N93A | 110.8 (15) | C13D—C12D—C11D | 124.9 (16) |
N91B—C98B—N93B | 109.2 (14) | C14D—C13D—C12D | 124.7 (17) |
N92B—C99B—N93B | 113.4 (14) | C14B—C13B—C12B | 120.3 (17) |
N92A—C99A—N93A | 114.0 (14) | C14A—C13A—C12A | 116.8 (17) |
N71B—Cu15—N71A | 136.5 (6) | C14C—C13C—C12C | 113.1 (18) |
N71B—Cu15—N72D | 113.3 (5) | C15C—C14C—C13C | 123 (2) |
N71A—Cu15—N72D | 109.7 (6) | C15D—C14D—C13D | 113.7 (17) |
N71C—Cu16—N71D | 137.6 (6) | C13B—C14B—C15B | 115.4 (16) |
N71C—Cu16—N72B | 109.6 (6) | C15A—C14A—C13A | 119.4 (16) |
N71D—Cu16—N72B | 112.3 (6) | C14B—C15B—C16B | 130.1 (17) |
C78A—N71A—N72A | 106.8 (13) | C14B—C15B—Br2B | 116.9 (12) |
C78A—N71A—Cu15 | 131.8 (12) | C16B—C15B—Br2B | 113.1 (13) |
N72A—N71A—Cu15 | 121.3 (11) | C14C—C15C—C16C | 124 (2) |
C78B—N71B—N72B | 107.4 (13) | C14C—C15C—Br2C | 118.2 (16) |
C78B—N71B—Cu15 | 129.0 (12) | C16C—C15C—Br2C | 117.4 (16) |
N72B—N71B—Cu15 | 122.8 (11) | C16A—C15A—C14A | 122.9 (17) |
C78D—N71D—N72D | 108.0 (13) | C16A—C15A—Br2A | 119.1 (14) |
C78D—N71D—Cu16 | 127.0 (12) | C14A—C15A—Br2A | 117.9 (13) |
N72D—N71D—Cu16 | 124.0 (11) | C14D—C15D—C16D | 127.2 (19) |
C78C—N71C—N72C | 106.9 (12) | C14D—C15D—Br2D | 118.7 (14) |
C78C—N71C—Cu16 | 130.3 (11) | C16D—C15D—Br2D | 114.1 (15) |
N72C—N71C—Cu16 | 122.3 (10) | C15D—C16D—C17D | 117.9 (19) |
C79B—N72B—N71B | 110.1 (14) | C17A—C16A—C15A | 118.6 (17) |
C79B—N72B—Cu16 | 125.4 (12) | C15C—C16C—C17C | 116 (2) |
N71B—N72B—Cu16 | 124.3 (10) | C16A—C17A—C12A | 122.3 (17) |
C79D—N72D—N71D | 108.6 (13) | C12B—C17B—C16B | 122.7 (16) |
C79D—N72D—Cu15 | 127.9 (11) | C12C—C17C—C16C | 119.4 (17) |
N71D—N72D—Cu15 | 123.2 (10) | C12D—C17D—C16D | 118.0 (17) |
C79C—N72C—N71C | 105.2 (13) | N11D—C18D—N13D | 108.3 (16) |
C79A—N72A—N71A | 105.8 (13) | N11A—C18A—N13A | 104.7 (15) |
C78A—N73A—C79A | 104.3 (14) | N11C—C18C—N13C | 109.0 (15) |
C78A—N73A—N74A | 131.1 (14) | N11B—C18B—N13B | 110.5 (16) |
C79A—N73A—N74A | 124.6 (12) | N12D—C19D—N13D | 110.1 (14) |
C78B—N73B—C79B | 107.2 (14) | N12A—C19A—N13A | 108.4 (14) |
C78B—N73B—N74B | 133.2 (15) | N12C—C19C—N13C | 115.7 (16) |
C79B—N73B—N74B | 119.6 (13) | N12B—C19B—N13B | 106.2 (15) |
C78C—N73C—C79C | 103.8 (14) | C15B—C16B—C17B | 109.8 (16) |
C78C—N73C—N74C | 134.8 (14) | O2—S1—O1 | 115.1 (9) |
C79C—N73C—N74C | 121.4 (12) | O2—S1—O3 | 113.6 (10) |
C79D—N73D—N74D | 121.4 (13) | O1—S1—O3 | 115.4 (9) |
C79D—N73D—C78D | 104.7 (14) | O2—S1—C101 | 103.4 (10) |
N74D—N73D—C78D | 133.8 (15) | O1—S1—C101 | 105.6 (8) |
C71B—N74B—N73B | 114.1 (13) | O3—S1—C101 | 101.6 (9) |
C71A—N74A—N73A | 119.1 (13) | O6—S2—O5 | 115.3 (7) |
C71D—N74D—N73D | 114.0 (13) | O6—S2—O4 | 114.9 (7) |
C71M—N74C—N73C | 116.4 (13) | O5—S2—O4 | 114.4 (8) |
N74B—C71B—C72B | 120.4 (14) | O6—S2—C102 | 103.7 (8) |
N74A—C71A—C72A | 120.8 (15) | O5—S2—C102 | 103.0 (8) |
N74D—C71D—C72D | 120.2 (15) | O4—S2—C102 | 103.1 (8) |
N74C—C71M—C72C | 122.3 (15) | O7—S3—O9 | 115.6 (9) |
C73B—C72B—C77B | 118.9 (15) | O7—S3—O8 | 113.8 (10) |
C73B—C72B—C71B | 123.5 (15) | O9—S3—O8 | 115.2 (9) |
C77B—C72B—C71B | 117.6 (14) | O7—S3—C103 | 101.1 (11) |
C71A—C72A—C73A | 126.7 (15) | O9—S3—C103 | 106.3 (9) |
C71A—C72A—C77A | 117.9 (14) | O8—S3—C103 | 102.5 (10) |
C73A—C72A—C77A | 115.3 (16) | O12—S4—O11 | 114.8 (7) |
C73D—C72D—C77D | 117.1 (16) | O12—S4—O10 | 114.3 (7) |
C73D—C72D—C71D | 122.7 (16) | O11—S4—O10 | 115.2 (8) |
C77D—C72D—C71D | 120.2 (15) | O12—S4—C104 | 103.0 (8) |
C77C—C72C—C73C | 118.8 (16) | O11—S4—C104 | 103.2 (9) |
C77C—C72C—C71M | 119.6 (15) | O10—S4—C104 | 104.0 (8) |
C73C—C72C—C71M | 121.5 (15) | O13—S5—O15 | 117.7 (9) |
C74D—C73D—C72D | 120.3 (16) | O13—S5—O14 | 111.5 (10) |
C72B—C73B—C74B | 122.3 (16) | O15—S5—O14 | 112.8 (9) |
C74A—C73A—C72A | 123.5 (17) | O13—S5—C105 | 105.5 (11) |
C74C—C73C—C72C | 120.6 (16) | O15—S5—C105 | 106.0 (10) |
C73D—C74D—C75D | 121.8 (15) | O14—S5—C105 | 101.6 (11) |
C73A—C74A—C75A | 121.7 (15) | O16—S6—O18 | 114.4 (7) |
C75B—C74B—C73B | 117.2 (15) | O16—S6—O17 | 116.6 (7) |
C73C—C74C—C75C | 118.8 (16) | O18—S6—O17 | 114.3 (7) |
C74D—C75D—C76D | 116.4 (15) | O16—S6—C106 | 104.0 (8) |
C74D—C75D—Br8D | 121.3 (11) | O18—S6—C106 | 104.0 (8) |
C76D—C75D—Br8D | 122.1 (13) | O17—S6—C106 | 101.0 (8) |
C76A—C75A—C74A | 119.4 (17) | O21—S7—O20 | 119.5 (9) |
C76A—C75A—Br8A | 117.5 (14) | O21—S7—O19 | 107.9 (10) |
C74A—C75A—Br8A | 123.0 (12) | O20—S7—O19 | 113.4 (10) |
C76B—C75B—C74B | 122.3 (15) | O21—S7—C107 | 105.4 (10) |
C76B—C75B—Br8B | 118.1 (12) | O20—S7—C107 | 105.4 (9) |
C74B—C75B—Br8B | 119.5 (11) | O19—S7—C107 | 103.7 (10) |
C76C—C75C—C74C | 123.0 (18) | O22—S8—O24 | 113.8 (7) |
C76C—C75C—Br8C | 118.9 (15) | O22—S8—O23 | 115.7 (7) |
C74C—C75C—Br8C | 118.0 (13) | O24—S8—O23 | 114.6 (8) |
C75B—C76B—C77B | 118.8 (16) | O22—S8—C108 | 103.1 (7) |
C75A—C76A—C77A | 119.0 (18) | O24—S8—C108 | 107.2 (8) |
C77D—C76D—C75D | 121.8 (17) | O23—S8—C108 | 100.3 (8) |
C75C—C76C—C77C | 115.4 (18) | O25—S9—O26 | 114.3 (8) |
C72B—C77B—C76B | 120.3 (15) | O25—S9—O27 | 115.6 (8) |
C76A—C77A—C72A | 121.0 (16) | O26—S9—O27 | 114.8 (7) |
C72C—C77C—C76C | 123.3 (17) | O25—S9—C109 | 104.1 (8) |
C76D—C77D—C72D | 122.5 (16) | O26—S9—C109 | 101.7 (9) |
N71A—C78A—N73A | 110.7 (15) | O27—S9—C109 | 103.9 (8) |
N71C—C78C—N73C | 111.6 (15) | O28—S10—O29 | 115.7 (8) |
N71D—C78D—N73D | 109.7 (16) | O28—S10—O30 | 114.8 (7) |
N71B—C78B—N73B | 109.6 (15) | O29—S10—O30 | 113.3 (7) |
N72D—C79D—N73D | 108.9 (14) | O28—S10—C110 | 103.2 (9) |
N72B—C79B—N73B | 105.6 (14) | O29—S10—C110 | 103.6 (8) |
N72A—C79A—N73A | 112.3 (13) | O30—S10—C110 | 104.2 (8) |
N72C—C79C—N73C | 112.5 (14) | O33—S11—O32 | 112.1 (11) |
N41B—Cu9—N41A | 137.0 (6) | O33—S11—O31 | 120.0 (10) |
N41B—Cu9—N42D | 113.2 (6) | O32—S11—O31 | 109.9 (11) |
N41A—Cu9—N42D | 109.4 (6) | O33—S11—C111 | 104.9 (11) |
N41C—Cu10—N41D | 136.0 (6) | O32—S11—C111 | 100.7 (12) |
N41C—Cu10—N42B | 109.9 (6) | O31—S11—C111 | 107.1 (11) |
N41D—Cu10—N42B | 113.7 (6) | O36—S12—O35 | 118.4 (9) |
C48D—N41D—N42D | 107.4 (13) | O36—S12—O34 | 113.3 (10) |
C48D—N41D—Cu10 | 130.2 (12) | O35—S12—O34 | 112.4 (9) |
N42D—N41D—Cu10 | 122.2 (11) | O36—S12—C112 | 102.2 (10) |
C48B—N41B—N42B | 109.0 (13) | O35—S12—C112 | 105.1 (9) |
C48B—N41B—Cu9 | 129.5 (13) | O34—S12—C112 | 103.3 (10) |
N42B—N41B—Cu9 | 121.5 (11) | O38—S13—O39 | 114.0 (8) |
C48A—N41A—N42A | 110.2 (13) | O38—S13—O37 | 113.9 (8) |
C48A—N41A—Cu9 | 129.1 (12) | O39—S13—O37 | 114.0 (8) |
N42A—N41A—Cu9 | 120.6 (11) | O38—S13—C113 | 107.1 (9) |
C48C—N41C—N42C | 107.5 (13) | O39—S13—C113 | 103.7 (8) |
C48C—N41C—Cu10 | 130.8 (12) | O37—S13—C113 | 102.6 (9) |
N42C—N41C—Cu10 | 121.5 (11) | O40—S14—O42 | 112.0 (10) |
C49B—N42B—N41B | 103.9 (13) | O40—S14—O41 | 117.5 (9) |
C49B—N42B—Cu10 | 131.1 (12) | O42—S14—O41 | 112.1 (9) |
N41B—N42B—Cu10 | 124.9 (10) | O40—S14—C114 | 105.3 (11) |
C49C—N42C—N41C | 105.9 (14) | O42—S14—C114 | 103.2 (11) |
C49D—N42D—N41D | 106.3 (14) | O41—S14—C114 | 105.1 (10) |
C49D—N42D—Cu9 | 128.8 (12) | O45—S15—O44 | 119.1 (10) |
N41D—N42D—Cu9 | 124.4 (10) | O45—S15—O43 | 111.2 (10) |
C49A—N42A—N41A | 106.7 (15) | O44—S15—O43 | 110.7 (10) |
C49B—N43B—C48B | 105.6 (15) | O45—S15—C115 | 107.5 (9) |
C49B—N43B—N44B | 121.1 (13) | O44—S15—C115 | 103.9 (9) |
C48B—N43B—N44B | 133.3 (15) | O43—S15—C115 | 102.8 (10) |
C48A—N43A—N44A | 132.7 (16) | O46—S16—O47 | 115.2 (8) |
C48A—N43A—C49A | 108.5 (15) | O46—S16—O48 | 113.5 (8) |
N44A—N43A—C49A | 118.8 (13) | O47—S16—O48 | 115.8 (8) |
C49C—N43C—C48C | 106.0 (15) | O46—S16—C116 | 103.3 (9) |
C49C—N43C—N44C | 125.1 (14) | O47—S16—C116 | 101.1 (8) |
C48C—N43C—N44C | 128.9 (15) | O48—S16—C116 | 105.5 (9) |
C49D—N43D—C48D | 107.1 (14) | O50—S17—O49 | 118.4 (12) |
C49D—N43D—N44D | 121.8 (13) | O50—S17—O51 | 107.4 (14) |
C48D—N43D—N44D | 131.1 (14) | O49—S17—O51 | 117.3 (12) |
C41B—N44B—N43B | 112.1 (13) | O50—S17—C117 | 99.7 (14) |
C41A—N44A—N43A | 115.3 (14) | O49—S17—C117 | 106.1 (12) |
C41D—N44D—N43D | 114.5 (13) | O51—S17—C117 | 105.6 (14) |
C41C—N44C—N43C | 116.0 (14) | O52—S18—O54 | 117.7 (9) |
N44B—C41B—C42B | 122.0 (16) | O52—S18—O53 | 113.4 (9) |
N44D—C41D—C42D | 120.2 (15) | O54—S18—O53 | 114.7 (9) |
N44C—C41C—C42C | 119.1 (15) | O52—S18—C118 | 103.0 (9) |
N44A—C41A—C42A | 122.9 (16) | O54—S18—C118 | 103.2 (10) |
C47B—C42B—C41B | 120.9 (16) | O53—S18—C118 | 102.1 (10) |
C47B—C42B—C43B | 119.9 (17) | F2—C101—F3 | 109.5 (19) |
C41B—C42B—C43B | 119.2 (16) | F2—C101—F1 | 108.9 (19) |
C47A—C42A—C43A | 120.7 (17) | F3—C101—F1 | 108.8 (19) |
C47A—C42A—C41A | 118.8 (16) | F2—C101—S1 | 110.0 (16) |
C43A—C42A—C41A | 120.4 (16) | F3—C101—S1 | 108.9 (16) |
C47D—C42D—C43D | 119.9 (16) | F1—C101—S1 | 110.7 (13) |
C47D—C42D—C41D | 117.0 (15) | F6—C102—F4 | 107.4 (14) |
C43D—C42D—C41D | 123.1 (16) | F6—C102—F5 | 107.9 (15) |
C47C—C42C—C43C | 120.5 (16) | F4—C102—F5 | 108.5 (16) |
C47C—C42C—C41C | 117.9 (14) | F6—C102—S2 | 109.7 (13) |
C43C—C42C—C41C | 121.4 (15) | F4—C102—S2 | 111.3 (13) |
C44D—C43D—C42D | 121.1 (17) | F5—C102—S2 | 111.9 (12) |
C44A—C43A—C42A | 118.4 (17) | F7—C103—F8 | 107 (2) |
C44C—C43C—C42C | 118.2 (17) | F7—C103—F9 | 99 (2) |
C44B—C43B—C42B | 118.6 (15) | F8—C103—F9 | 101.8 (18) |
C45D—C44D—C43D | 118.3 (16) | F7—C103—S3 | 117.3 (18) |
C43A—C44A—C45A | 120.3 (17) | F8—C103—S3 | 118.7 (16) |
C45B—C44B—C43B | 120.3 (15) | F9—C103—S3 | 109.6 (17) |
C45C—C44C—C43C | 120.5 (16) | F12—C104—F11 | 110.0 (16) |
C46A—C45A—C44A | 122.8 (17) | F12—C104—F10 | 107.0 (16) |
C46A—C45A—Br5A | 117.1 (13) | F11—C104—F10 | 106.8 (15) |
C44A—C45A—Br5A | 120.1 (13) | F12—C104—S4 | 111.5 (13) |
C44B—C45B—C46B | 119.9 (16) | F11—C104—S4 | 110.5 (14) |
C44B—C45B—Br5B | 120.1 (12) | F10—C104—S4 | 110.8 (13) |
C46B—C45B—Br5B | 119.7 (13) | F14—C105—F13 | 106 (2) |
C46D—C45D—C44D | 123.3 (16) | F14—C105—F15 | 105 (2) |
C46D—C45D—Br5D | 117.9 (13) | F13—C105—F15 | 112 (2) |
C44D—C45D—Br5D | 118.7 (12) | F14—C105—S5 | 111.5 (19) |
C46C—C45C—C44C | 121.5 (17) | F13—C105—S5 | 109.9 (19) |
C46C—C45C—Br5C | 120.3 (14) | F15—C105—S5 | 112.0 (18) |
C44C—C45C—Br5C | 118.1 (12) | F17—C106—F16 | 107.9 (15) |
C47B—C46B—C45B | 118.6 (17) | F17—C106—F18 | 106.3 (15) |
C45A—C46A—C47A | 118.9 (16) | F16—C106—F18 | 105.4 (14) |
C45D—C46D—C47D | 118.3 (17) | F17—C106—S6 | 115.1 (13) |
C45C—C46C—C47C | 120.0 (18) | F16—C106—S6 | 111.8 (12) |
C42B—C47B—C46B | 122.6 (16) | F18—C106—S6 | 109.7 (12) |
C46A—C47A—C42A | 118.8 (16) | F19—C107—F20 | 103.7 (19) |
C42C—C47C—C46C | 119.1 (16) | F19—C107—F21 | 106.1 (19) |
C42D—C47D—C46D | 119.2 (16) | F20—C107—F21 | 98.8 (17) |
N43A—C48A—N41A | 106.5 (16) | F19—C107—S7 | 114.7 (17) |
N41C—C48C—N43C | 107.5 (16) | F20—C107—S7 | 113.4 (16) |
N41D—C48D—N43D | 109.1 (15) | F21—C107—S7 | 118.2 (15) |
N41B—C48B—N43B | 109.3 (16) | F24—C108—F22 | 109.0 (16) |
N42D—C49D—N43D | 110.1 (15) | F24—C108—F23 | 107.9 (15) |
N42A—C49A—N43A | 108.1 (15) | F22—C108—F23 | 102.3 (13) |
N42B—C49B—N43B | 112.1 (15) | F24—C108—S8 | 116.3 (13) |
N42C—C49C—N43C | 113.0 (15) | F22—C108—S8 | 111.1 (12) |
N61A—Cu13—N61B | 138.9 (6) | F23—C108—S8 | 109.3 (12) |
N61A—Cu13—N62D | 108.9 (5) | F26—C109—F25 | 112.7 (18) |
N61B—Cu13—N62D | 112.0 (5) | F26—C109—F27 | 108.0 (18) |
N61D—Cu14—N61C | 136.5 (5) | F25—C109—F27 | 105.0 (16) |
N61D—Cu14—N62B | 114.2 (5) | F26—C109—S9 | 113.7 (14) |
N61C—Cu14—N62B | 109.3 (5) | F25—C109—S9 | 110.1 (14) |
C68A—N61A—N62A | 109.2 (12) | F27—C109—S9 | 106.7 (14) |
C68A—N61A—Cu13 | 128.7 (11) | F28—C110—F30 | 107.9 (16) |
N62A—N61A—Cu13 | 122.0 (10) | F28—C110—F29 | 107.2 (15) |
C68D—N61D—N62D | 105.2 (12) | F30—C110—F29 | 103.5 (15) |
C68D—N61D—Cu14 | 131.8 (12) | F28—C110—S10 | 112.7 (13) |
N62D—N61D—Cu14 | 123.0 (10) | F30—C110—S10 | 113.1 (13) |
C68C—N61C—N62C | 108.3 (12) | F29—C110—S10 | 111.9 (13) |
C68C—N61C—Cu14 | 129.9 (10) | F31—C111—F33 | 114 (2) |
N62C—N61C—Cu14 | 121.8 (9) | F31—C111—F32 | 111 (3) |
C68B—N61B—N62B | 107.0 (12) | F33—C111—F32 | 98 (2) |
C68B—N61B—Cu13 | 127.7 (12) | F31—C111—S11 | 116 (2) |
N62B—N61B—Cu13 | 125.0 (10) | F33—C111—S11 | 111.0 (19) |
C69A—N62A—N61A | 104.4 (14) | F32—C111—S11 | 105.5 (19) |
C69D—N62D—N61D | 108.8 (13) | F34—C112—F36 | 109.5 (18) |
C69D—N62D—Cu13 | 127.2 (11) | F34—C112—F35 | 105 (2) |
N61D—N62D—Cu13 | 123.2 (9) | F36—C112—F35 | 108.6 (19) |
C69C—N62C—N61C | 105.4 (13) | F34—C112—S12 | 112.0 (17) |
C69B—N62B—N61B | 110.1 (14) | F36—C112—S12 | 113.8 (15) |
C69B—N62B—Cu14 | 126.9 (12) | F35—C112—S12 | 107.6 (15) |
N61B—N62B—Cu14 | 122.2 (9) | F39—C113—F38 | 109.3 (19) |
C68A—N63A—C69A | 103.6 (15) | F39—C113—F37 | 106.3 (17) |
C68A—N63A—N64A | 133.0 (14) | F38—C113—F37 | 103.3 (17) |
C69A—N63A—N64A | 123.4 (13) | F39—C113—S13 | 114.4 (16) |
C68D—N63D—C69D | 105.1 (13) | F38—C113—S13 | 111.0 (14) |
C68D—N63D—N64D | 134.7 (14) | F37—C113—S13 | 111.9 (15) |
C69D—N63D—N64D | 120.2 (12) | F41—C114—F40 | 109 (2) |
C69C—N63C—N64C | 120.2 (13) | F41—C114—F42 | 104 (2) |
C69C—N63C—C68C | 106.1 (15) | F40—C114—F42 | 109 (2) |
N64C—N63C—C68C | 133.2 (14) | F41—C114—S14 | 113.7 (19) |
C68B—N63B—C69B | 105.1 (13) | F40—C114—S14 | 108.1 (18) |
C68B—N63B—N64B | 133.1 (14) | F42—C114—S14 | 113.0 (18) |
C69B—N63B—N64B | 121.5 (13) | F44—C115—F45 | 116 (2) |
C61A—N64A—N63A | 113.0 (13) | F44—C115—F43 | 102.3 (19) |
C61D—N64D—N63D | 113.9 (12) | F45—C115—F43 | 110.4 (19) |
C61C—N64C—N63C | 116.7 (13) | F44—C115—S15 | 105.5 (16) |
C61B—N64B—N63B | 114.1 (13) | F45—C115—S15 | 111.4 (16) |
N64A—C61A—C62A | 117.8 (14) | F43—C115—S15 | 110.5 (13) |
N64D—C61D—C62D | 120.8 (13) | F46—C116—F47 | 108.2 (16) |
N64C—C61C—C62C | 126.2 (15) | F46—C116—F48 | 107.1 (17) |
N64B—C61B—C62B | 119.4 (15) | F47—C116—F48 | 106.6 (16) |
C63A—C62A—C67A | 119.6 (17) | F46—C116—S16 | 110.8 (13) |
C63A—C62A—C61A | 124.5 (16) | F47—C116—S16 | 112.8 (14) |
C67A—C62A—C61A | 115.9 (14) | F48—C116—S16 | 111.1 (13) |
C67D—C62D—C63D | 118.2 (15) | F49—C117—F50 | 101 (3) |
C67D—C62D—C61D | 120.3 (14) | F49—C117—F51 | 104 (3) |
C63D—C62D—C61D | 121.5 (15) | F50—C117—F51 | 111 (3) |
C67C—C62C—C63C | 120.4 (17) | F49—C117—S17 | 123 (2) |
C67C—C62C—C61C | 119.2 (15) | F50—C117—S17 | 114 (2) |
C63C—C62C—C61C | 120.2 (16) | F51—C117—S17 | 104 (2) |
C63B—C62B—C67B | 122.6 (15) | F54—C118—F53 | 114.7 (19) |
C63B—C62B—C61B | 122.0 (16) | F54—C118—F52 | 108 (2) |
C67B—C62B—C61B | 115.2 (14) | F53—C118—F52 | 108.5 (18) |
C62A—C63A—C64A | 120.7 (17) | F54—C118—S18 | 109.7 (15) |
C64D—C63D—C62D | 118.9 (15) | F53—C118—S18 | 108.2 (17) |
C64C—C63C—C62C | 120.1 (17) | F52—C118—S18 | 108.0 (15) |
Symmetry codes: (i) −x, −y+2, −z+1; (ii) −x+1, −y+2, −z+2. |
bis(µ-4-(E)-(4-chlorobenzylidene)
amino-4H-1,2,4-triazole)-bis((E)-4-(chlorobenzylidene)amino-4H-1,2,4-triazole)
-di-copper(i)dimethanosulfonate acetonitrile solvate (3)
top
Crystal data top
C36H28N16Cl4Cu2·2CF3SO3·0.217CH3CN | F(000) = 1265 |
Mr = 1260.59 | Dx = 1.700 Mg m−3 |
Monoclinic, P21 | Mo Kα radiation, λ = 0.71073 Å |
a = 8.811 (3) Å | Cell parameters from 4681 reflections |
b = 20.234 (5) Å | θ = 1.8–30.7° |
c = 14.417 (5) Å | µ = 1.25 mm−1 |
β = 106.67 (3)° | T = 100 K |
V = 2462.3 (14) Å3 | Block, colorless |
Z = 2 | 0.33 × 0.13 × 0.10 mm |
Data collection top
Xcalibur, Ruby diffractometer | 10879 independent reflections |
Radiation source: fine-focus sealed X-ray tube | 9093 reflections with I > 2σ(I) |
Detector resolution: 10.3456 pixels mm-1 | Rint = 0.023 |
ω scans | θmax = 30.7°, θmin = 1.8° |
Absorption correction: analytical CrysAlisPro 1.171.41.80a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm. | h = −11→12 |
Tmin = 0.796, Tmax = 0.911 | k = −28→25 |
13007 measured reflections | l = −15→20 |
Refinement top
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)] = 0.049 | H-atom parameters constrained |
wR(F2) = 0.098 | w = 1/[σ2(Fo2) + (0.032P)2 + 1.4904P] where P = (Fo2 + 2Fc2)/3 |
S = 1.01 | (Δ/σ)max = 0.001 |
10879 reflections | Δρmax = 0.71 e Å−3 |
697 parameters | Δρmin = −0.56 e Å−3 |
13 restraints | Absolute structure: Refined as an inversion twin. |
Primary atom site location: structure-invariant direct methods | Absolute structure parameter: 0.387 (14) |
Special details top
Geometry. All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes. |
Refinement. Refined as a 2-component inversion twin. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | Occ. (<1) |
Cu1 | 0.70517 (8) | 0.95479 (3) | −0.38685 (5) | 0.01858 (15) | |
Cu2 | 0.54775 (8) | 1.04654 (3) | −0.22141 (5) | 0.01824 (15) | |
Cl1A | 1.10264 (17) | 0.57696 (7) | −0.89794 (11) | 0.0250 (3) | |
N1A | 0.7936 (6) | 0.9300 (2) | −0.4903 (3) | 0.0190 (10) | |
N2A | 0.8420 (6) | 0.9790 (2) | −0.5431 (4) | 0.0236 (11) | |
N3A | 0.8921 (5) | 0.8823 (2) | −0.5959 (3) | 0.0179 (10) | |
N4A | 0.9498 (5) | 0.8394 (2) | −0.6541 (3) | 0.0177 (9) | |
C1A | 0.9043 (6) | 0.7797 (3) | −0.6550 (4) | 0.0185 (11) | |
H1AA | 0.8370 | 0.7668 | −0.6172 | 0.022* | |
C2A | 0.9561 (6) | 0.7311 (3) | −0.7145 (4) | 0.0172 (11) | |
C3A | 1.0470 (7) | 0.7483 (3) | −0.7763 (4) | 0.0201 (12) | |
H3AA | 1.0775 | 0.7930 | −0.7801 | 0.024* | |
C4A | 1.0925 (6) | 0.7010 (3) | −0.8314 (4) | 0.0217 (12) | |
H4AA | 1.1548 | 0.7130 | −0.8728 | 0.026* | |
C5A | 1.0474 (6) | 0.6362 (3) | −0.8265 (4) | 0.0186 (11) | |
C6A | 0.9600 (7) | 0.6176 (3) | −0.7645 (4) | 0.0225 (13) | |
H6AA | 0.9323 | 0.5727 | −0.7597 | 0.027* | |
C7A | 0.9141 (7) | 0.6653 (3) | −0.7103 (4) | 0.0201 (12) | |
H7AA | 0.8522 | 0.6529 | −0.6689 | 0.024* | |
C8A | 0.8243 (7) | 0.8727 (3) | −0.5230 (4) | 0.0193 (12) | |
H8AA | 0.8027 | 0.8309 | −0.4996 | 0.023* | |
C9A | 0.9008 (7) | 0.9484 (3) | −0.6041 (4) | 0.0207 (11) | |
H9AA | 0.9445 | 0.9701 | −0.6489 | 0.025* | |
Cl1B | 0.2097 (3) | 0.47768 (9) | −0.12608 (15) | 0.0523 (5) | |
N1B | 0.6279 (5) | 0.9126 (2) | −0.2887 (3) | 0.0180 (10) | |
N2B | 0.5654 (5) | 0.9465 (2) | −0.2236 (3) | 0.0170 (9) | |
N3B | 0.5180 (5) | 0.8414 (2) | −0.2148 (3) | 0.0158 (9) | |
N4B | 0.4530 (6) | 0.7851 (2) | −0.1846 (3) | 0.0182 (10) | |
C1B | 0.4690 (7) | 0.7305 (3) | −0.2265 (4) | 0.0191 (11) | |
H1BA | 0.5234 | 0.7300 | −0.2747 | 0.023* | |
C2B | 0.4041 (6) | 0.6699 (2) | −0.2004 (4) | 0.0173 (11) | |
C3B | 0.3180 (7) | 0.6682 (3) | −0.1323 (4) | 0.0205 (12) | |
H3BA | 0.3004 | 0.7079 | −0.1017 | 0.025* | |
C4B | 0.2588 (7) | 0.6095 (3) | −0.1095 (4) | 0.0248 (13) | |
H4BA | 0.1995 | 0.6085 | −0.0639 | 0.030* | |
C5B | 0.2870 (7) | 0.5517 (3) | −0.1541 (4) | 0.0282 (13) | |
C6B | 0.3716 (7) | 0.5512 (3) | −0.2210 (4) | 0.0280 (13) | |
H6BA | 0.3896 | 0.5112 | −0.2507 | 0.034* | |
C7B | 0.4300 (7) | 0.6110 (3) | −0.2439 (4) | 0.0233 (12) | |
H7BA | 0.4885 | 0.6118 | −0.2900 | 0.028* | |
C8B | 0.5985 (6) | 0.8496 (3) | −0.2824 (4) | 0.0166 (11) | |
H8BA | 0.6282 | 0.8152 | −0.3187 | 0.020* | |
C9B | 0.5023 (7) | 0.9022 (3) | −0.1798 (4) | 0.0177 (12) | |
H9BA | 0.4529 | 0.9115 | −0.1307 | 0.021* | |
Cl1C | −0.07262 (19) | 1.42062 (7) | 0.18445 (12) | 0.0300 (3) | |
N1C | 0.4531 (5) | 1.0723 (2) | −0.1218 (3) | 0.0183 (10) | |
N2C | 0.4013 (6) | 1.0228 (2) | −0.0705 (4) | 0.0226 (11) | |
N3C | 0.3340 (5) | 1.1195 (2) | −0.0258 (3) | 0.0177 (10) | |
N4C | 0.2604 (5) | 1.1614 (2) | 0.0259 (3) | 0.0190 (10) | |
C1C | 0.2453 (7) | 1.2217 (3) | −0.0019 (4) | 0.0196 (11) | |
H1CA | 0.2844 | 1.2356 | −0.0536 | 0.024* | |
C2C | 0.1678 (7) | 1.2691 (3) | 0.0463 (4) | 0.0204 (12) | |
C3C | 0.0993 (7) | 1.2509 (3) | 0.1180 (4) | 0.0214 (12) | |
H3CA | 0.1032 | 1.2060 | 0.1378 | 0.026* | |
C4C | 0.0259 (7) | 1.2969 (3) | 0.1609 (4) | 0.0234 (13) | |
H4CA | −0.0196 | 1.2842 | 0.2105 | 0.028* | |
C5C | 0.0195 (6) | 1.3619 (3) | 0.1306 (4) | 0.0191 (11) | |
C6C | 0.0868 (7) | 1.3816 (3) | 0.0599 (4) | 0.0214 (12) | |
H6CA | 0.0829 | 1.4267 | 0.0410 | 0.026* | |
C7C | 0.1604 (7) | 1.3351 (3) | 0.0161 (4) | 0.0187 (11) | |
H7CA | 0.2053 | 1.3481 | −0.0337 | 0.022* | |
C8C | 0.4117 (6) | 1.1302 (3) | −0.0930 (4) | 0.0190 (12) | |
H8CA | 0.4332 | 1.1723 | −0.1157 | 0.023* | |
C9C | 0.3323 (7) | 1.0531 (3) | −0.0142 (4) | 0.0224 (12) | |
H9CA | 0.2864 | 1.0315 | 0.0297 | 0.027* | |
Cl1D | 0.77880 (18) | 1.52271 (7) | −0.62075 (11) | 0.0285 (3) | |
N1D | 0.6113 (5) | 1.0877 (2) | −0.3252 (3) | 0.0177 (10) | |
N2D | 0.6806 (5) | 1.0542 (2) | −0.3877 (3) | 0.0189 (10) | |
N3D | 0.6729 (5) | 1.1598 (2) | −0.4207 (3) | 0.0168 (9) | |
N4D | 0.6969 (6) | 1.2162 (2) | −0.4699 (3) | 0.0196 (10) | |
C1D | 0.6493 (6) | 1.2714 (3) | −0.4430 (4) | 0.0190 (11) | |
H1DA | 0.5965 | 1.2723 | −0.3941 | 0.023* | |
C2D | 0.6782 (6) | 1.3326 (3) | −0.4891 (4) | 0.0180 (11) | |
C3D | 0.7556 (6) | 1.3319 (3) | −0.5606 (4) | 0.0183 (11) | |
H3DA | 0.7875 | 1.2910 | −0.5818 | 0.022* | |
C4D | 0.7862 (7) | 1.3905 (3) | −0.6011 (4) | 0.0200 (12) | |
H4DA | 0.8396 | 1.3904 | −0.6497 | 0.024* | |
C5D | 0.7378 (6) | 1.4494 (3) | −0.5697 (4) | 0.0227 (12) | |
C6D | 0.6617 (7) | 1.4517 (3) | −0.4982 (4) | 0.0240 (12) | |
H6DA | 0.6315 | 1.4927 | −0.4767 | 0.029* | |
C7D | 0.6303 (7) | 1.3918 (3) | −0.4580 (4) | 0.0220 (12) | |
H7DA | 0.5762 | 1.3918 | −0.4097 | 0.026* | |
C8D | 0.6074 (6) | 1.1505 (3) | −0.3467 (4) | 0.0181 (11) | |
H8DA | 0.5655 | 1.1845 | −0.3157 | 0.022* | |
C9D | 0.7144 (7) | 1.0988 (3) | −0.4437 (4) | 0.0194 (12) | |
H9DA | 0.7617 | 1.0898 | −0.4939 | 0.023* | |
S2 | 1.27148 (17) | 1.17993 (7) | −0.56686 (11) | 0.0222 (3) | |
O5 | 1.2817 (6) | 1.1959 (3) | −0.4691 (3) | 0.0428 (13) | |
O4 | 1.2845 (8) | 1.2336 (4) | −0.6253 (5) | 0.091 (3) | |
O6 | 1.3619 (6) | 1.1223 (3) | −0.5759 (4) | 0.0583 (18) | |
C10 | 0.3591 (8) | 0.8563 (3) | 0.1039 (5) | 0.0338 (15) | |
F1 | 0.2302 (5) | 0.8641 (2) | 0.1340 (4) | 0.0548 (13) | |
F2 | 0.3156 (7) | 0.8187 (4) | 0.0263 (4) | 0.103 (2) | |
F3 | 0.3944 (6) | 0.9138 (2) | 0.0782 (5) | 0.092 (2) | |
C11 | 1.0678 (7) | 1.1533 (3) | −0.6185 (5) | 0.0283 (13) | |
F4 | 1.0294 (7) | 1.1048 (3) | −0.5739 (5) | 0.115 (3) | |
F5 | 1.0384 (6) | 1.1377 (3) | −0.7105 (4) | 0.0749 (17) | |
F6 | 0.9697 (5) | 1.2036 (3) | −0.6199 (5) | 0.0832 (19) | |
S1 | 0.52096 (18) | 0.81896 (8) | 0.19580 (11) | 0.0235 (3) | |
O1 | 0.5467 (6) | 0.8630 (4) | 0.2756 (4) | 0.071 (2) | |
O2 | 0.4584 (6) | 0.7562 (3) | 0.2102 (5) | 0.072 (2) | |
O3 | 0.6451 (5) | 0.8160 (2) | 0.1496 (3) | 0.0316 (10) | |
N5 | 1.100 (5) | 1.0359 (19) | −0.887 (3) | 0.071 (11) | 0.217 (9) |
C12 | 1.166 (4) | 1.0154 (18) | −0.813 (3) | 0.047 (9) | 0.217 (9) |
C13 | 1.244 (4) | 0.9818 (17) | −0.722 (2) | 0.044 (9) | 0.217 (9) |
H13A | 1.1810 | 0.9431 | −0.7150 | 0.066* | 0.217 (9) |
H13B | 1.2520 | 1.0122 | −0.6680 | 0.066* | 0.217 (9) |
H13C | 1.3500 | 0.9676 | −0.7223 | 0.066* | 0.217 (9) |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Cu1 | 0.0217 (3) | 0.0129 (3) | 0.0234 (3) | −0.0007 (3) | 0.0099 (3) | −0.0002 (3) |
Cu2 | 0.0228 (3) | 0.0126 (3) | 0.0202 (3) | 0.0005 (3) | 0.0075 (3) | −0.0001 (3) |
Cl1A | 0.0266 (7) | 0.0262 (7) | 0.0255 (7) | 0.0006 (6) | 0.0126 (6) | −0.0062 (6) |
N1A | 0.019 (2) | 0.018 (2) | 0.022 (2) | −0.0004 (19) | 0.009 (2) | 0.0021 (19) |
N2A | 0.032 (3) | 0.016 (2) | 0.026 (3) | −0.004 (2) | 0.012 (2) | 0.002 (2) |
N3A | 0.018 (2) | 0.015 (2) | 0.020 (2) | −0.0006 (19) | 0.0048 (19) | −0.0025 (19) |
N4A | 0.016 (2) | 0.016 (2) | 0.021 (2) | 0.0003 (19) | 0.0045 (19) | −0.0032 (18) |
C1A | 0.014 (2) | 0.019 (3) | 0.022 (3) | 0.003 (2) | 0.005 (2) | 0.002 (2) |
C2A | 0.015 (3) | 0.017 (3) | 0.018 (3) | 0.000 (2) | 0.002 (2) | 0.000 (2) |
C3A | 0.019 (3) | 0.020 (3) | 0.023 (3) | 0.002 (2) | 0.010 (2) | 0.005 (2) |
C4A | 0.017 (3) | 0.024 (3) | 0.026 (3) | −0.003 (2) | 0.008 (2) | −0.002 (2) |
C5A | 0.014 (3) | 0.023 (3) | 0.017 (3) | 0.004 (2) | 0.002 (2) | −0.005 (2) |
C6A | 0.025 (3) | 0.017 (3) | 0.026 (3) | 0.000 (2) | 0.007 (3) | 0.002 (2) |
C7A | 0.021 (3) | 0.020 (3) | 0.022 (3) | 0.001 (2) | 0.011 (2) | 0.001 (2) |
C8A | 0.019 (3) | 0.018 (3) | 0.023 (3) | 0.002 (2) | 0.009 (2) | 0.005 (2) |
C9A | 0.027 (3) | 0.015 (3) | 0.023 (3) | −0.006 (2) | 0.012 (2) | −0.001 (2) |
Cl1B | 0.0748 (15) | 0.0322 (9) | 0.0513 (11) | −0.0243 (9) | 0.0204 (11) | 0.0109 (8) |
N1B | 0.019 (2) | 0.016 (2) | 0.020 (2) | 0.0027 (19) | 0.006 (2) | 0.0004 (19) |
N2B | 0.022 (2) | 0.015 (2) | 0.014 (2) | 0.003 (2) | 0.0046 (18) | 0.0022 (18) |
N3B | 0.019 (2) | 0.012 (2) | 0.018 (2) | 0.0029 (18) | 0.0063 (19) | 0.0018 (18) |
N4B | 0.022 (2) | 0.013 (2) | 0.019 (2) | −0.0002 (19) | 0.006 (2) | 0.0054 (18) |
C1B | 0.019 (3) | 0.019 (3) | 0.019 (3) | −0.001 (2) | 0.003 (2) | 0.003 (2) |
C2B | 0.018 (3) | 0.012 (3) | 0.018 (3) | −0.001 (2) | 0.001 (2) | 0.003 (2) |
C3B | 0.022 (3) | 0.018 (3) | 0.020 (3) | 0.001 (2) | 0.005 (2) | 0.001 (2) |
C4B | 0.026 (3) | 0.025 (3) | 0.026 (3) | 0.002 (3) | 0.011 (3) | 0.006 (2) |
C5B | 0.033 (3) | 0.021 (3) | 0.029 (3) | −0.013 (3) | 0.006 (3) | 0.007 (3) |
C6B | 0.037 (3) | 0.017 (3) | 0.027 (3) | −0.005 (3) | 0.006 (3) | 0.005 (3) |
C7B | 0.031 (3) | 0.018 (3) | 0.022 (3) | −0.005 (2) | 0.010 (3) | 0.000 (2) |
C8B | 0.016 (3) | 0.015 (3) | 0.018 (3) | 0.002 (2) | 0.005 (2) | 0.002 (2) |
C9B | 0.023 (3) | 0.011 (3) | 0.021 (3) | 0.002 (2) | 0.010 (2) | 0.002 (2) |
Cl1C | 0.0381 (9) | 0.0224 (7) | 0.0381 (9) | 0.0051 (7) | 0.0248 (7) | −0.0019 (6) |
N1C | 0.017 (2) | 0.018 (2) | 0.018 (2) | −0.0002 (19) | 0.0030 (19) | −0.0001 (19) |
N2C | 0.029 (3) | 0.016 (2) | 0.027 (3) | −0.002 (2) | 0.014 (2) | 0.001 (2) |
N3C | 0.018 (2) | 0.016 (2) | 0.019 (2) | 0.0033 (19) | 0.0058 (19) | −0.0022 (19) |
N4C | 0.023 (2) | 0.017 (2) | 0.016 (2) | 0.0011 (19) | 0.0044 (19) | −0.0037 (18) |
C1C | 0.017 (3) | 0.019 (3) | 0.023 (3) | −0.001 (2) | 0.007 (2) | 0.003 (2) |
C2C | 0.018 (3) | 0.021 (3) | 0.022 (3) | 0.001 (2) | 0.005 (2) | −0.005 (2) |
C3C | 0.022 (3) | 0.013 (3) | 0.028 (3) | 0.002 (2) | 0.005 (2) | 0.003 (2) |
C4C | 0.027 (3) | 0.025 (3) | 0.019 (3) | 0.000 (3) | 0.008 (2) | −0.001 (2) |
C5C | 0.017 (3) | 0.014 (3) | 0.026 (3) | 0.004 (2) | 0.007 (2) | −0.003 (2) |
C6C | 0.024 (3) | 0.015 (3) | 0.025 (3) | 0.001 (2) | 0.008 (3) | 0.001 (2) |
C7C | 0.022 (3) | 0.016 (3) | 0.021 (3) | 0.003 (2) | 0.010 (2) | 0.000 (2) |
C8C | 0.020 (3) | 0.017 (3) | 0.018 (3) | −0.002 (2) | 0.002 (2) | −0.006 (2) |
C9C | 0.024 (3) | 0.018 (3) | 0.024 (3) | −0.001 (3) | 0.005 (2) | 0.002 (2) |
Cl1D | 0.0302 (8) | 0.0202 (7) | 0.0327 (8) | −0.0061 (6) | 0.0055 (7) | 0.0117 (6) |
N1D | 0.014 (2) | 0.016 (2) | 0.022 (2) | −0.0002 (19) | 0.0050 (19) | 0.0015 (19) |
N2D | 0.021 (2) | 0.014 (2) | 0.023 (2) | 0.000 (2) | 0.0076 (19) | 0.0009 (19) |
N3D | 0.020 (2) | 0.010 (2) | 0.021 (2) | −0.0015 (18) | 0.0071 (19) | 0.0021 (18) |
N4D | 0.022 (2) | 0.015 (2) | 0.021 (2) | −0.0022 (19) | 0.004 (2) | 0.0053 (19) |
C1D | 0.015 (3) | 0.018 (3) | 0.023 (3) | −0.003 (2) | 0.004 (2) | 0.000 (2) |
C2D | 0.019 (3) | 0.014 (3) | 0.019 (3) | −0.001 (2) | 0.003 (2) | 0.006 (2) |
C3D | 0.020 (3) | 0.013 (3) | 0.020 (3) | 0.000 (2) | 0.002 (2) | 0.003 (2) |
C4D | 0.023 (3) | 0.022 (3) | 0.014 (3) | 0.001 (2) | 0.003 (2) | 0.008 (2) |
C5D | 0.023 (3) | 0.015 (3) | 0.028 (3) | −0.004 (2) | 0.004 (2) | 0.012 (2) |
C6D | 0.025 (3) | 0.014 (3) | 0.033 (3) | 0.004 (3) | 0.009 (2) | 0.008 (3) |
C7D | 0.019 (3) | 0.017 (3) | 0.033 (3) | 0.003 (2) | 0.011 (3) | 0.003 (2) |
C8D | 0.022 (3) | 0.012 (2) | 0.020 (3) | 0.002 (2) | 0.006 (2) | −0.003 (2) |
C9D | 0.021 (3) | 0.017 (3) | 0.021 (3) | −0.003 (2) | 0.007 (2) | −0.004 (2) |
S2 | 0.0206 (7) | 0.0249 (7) | 0.0219 (7) | −0.0052 (6) | 0.0075 (6) | 0.0013 (6) |
O5 | 0.033 (3) | 0.063 (3) | 0.032 (3) | 0.007 (2) | 0.009 (2) | −0.022 (2) |
O4 | 0.070 (4) | 0.097 (5) | 0.082 (5) | −0.053 (4) | −0.019 (4) | 0.065 (4) |
O6 | 0.032 (3) | 0.076 (4) | 0.059 (4) | 0.018 (3) | 0.000 (3) | −0.039 (3) |
C10 | 0.033 (4) | 0.032 (4) | 0.036 (4) | 0.005 (3) | 0.009 (3) | 0.016 (3) |
F1 | 0.024 (2) | 0.067 (3) | 0.073 (3) | 0.009 (2) | 0.014 (2) | 0.028 (3) |
F2 | 0.083 (4) | 0.152 (6) | 0.042 (3) | 0.048 (4) | −0.032 (3) | −0.039 (3) |
F3 | 0.059 (3) | 0.060 (3) | 0.165 (6) | 0.024 (3) | 0.047 (4) | 0.085 (4) |
C11 | 0.021 (3) | 0.026 (3) | 0.034 (3) | −0.001 (3) | 0.002 (3) | 0.008 (3) |
F4 | 0.070 (4) | 0.112 (5) | 0.129 (6) | −0.064 (4) | −0.024 (4) | 0.086 (4) |
F5 | 0.050 (3) | 0.115 (5) | 0.046 (3) | −0.017 (3) | −0.009 (2) | −0.025 (3) |
F6 | 0.028 (2) | 0.096 (4) | 0.114 (5) | 0.020 (3) | 0.004 (3) | −0.026 (4) |
S1 | 0.0208 (7) | 0.0275 (8) | 0.0213 (7) | 0.0004 (6) | 0.0047 (6) | 0.0073 (6) |
O1 | 0.028 (3) | 0.144 (7) | 0.037 (3) | 0.012 (3) | 0.002 (2) | −0.047 (4) |
O2 | 0.036 (3) | 0.049 (4) | 0.128 (6) | 0.002 (3) | 0.017 (4) | 0.060 (4) |
O3 | 0.035 (2) | 0.030 (2) | 0.034 (3) | 0.008 (2) | 0.017 (2) | −0.0042 (19) |
N5 | 0.081 (15) | 0.079 (15) | 0.059 (14) | 0.008 (11) | 0.030 (11) | 0.021 (11) |
C12 | 0.039 (13) | 0.050 (14) | 0.052 (13) | 0.015 (10) | 0.016 (10) | −0.004 (10) |
C13 | 0.06 (2) | 0.05 (2) | 0.023 (16) | 0.013 (17) | 0.005 (15) | 0.002 (14) |
Geometric parameters (Å, º) top
Cu1—N1B | 1.936 (5) | N4C—C1C | 1.279 (7) |
Cu1—N1A | 1.936 (5) | C1C—C2C | 1.463 (8) |
Cu1—N2D | 2.023 (5) | C1C—H1CA | 0.9500 |
Cu2—N1C | 1.928 (5) | C2C—C3C | 1.388 (8) |
Cu2—N1D | 1.930 (5) | C2C—C7C | 1.401 (8) |
Cu2—N2B | 2.032 (5) | C3C—C4C | 1.378 (8) |
Cl1A—C5A | 1.739 (5) | C3C—H3CA | 0.9500 |
N1A—C8A | 1.309 (7) | C4C—C5C | 1.381 (8) |
N1A—N2A | 1.389 (6) | C4C—H4CA | 0.9500 |
N2A—C9A | 1.298 (7) | C5C—C6C | 1.378 (8) |
N3A—C9A | 1.348 (7) | C6C—C7C | 1.391 (8) |
N3A—C8A | 1.364 (7) | C6C—H6CA | 0.9500 |
N3A—N4A | 1.400 (6) | C7C—H7CA | 0.9500 |
N4A—C1A | 1.272 (7) | C8C—H8CA | 0.9500 |
C1A—C2A | 1.462 (8) | C9C—H9CA | 0.9500 |
C1A—H1AA | 0.9500 | Cl1D—C5D | 1.739 (5) |
C2A—C7A | 1.388 (8) | N1D—C8D | 1.307 (7) |
C2A—C3A | 1.402 (7) | N1D—N2D | 1.400 (6) |
C3A—C4A | 1.374 (8) | N2D—C9D | 1.302 (7) |
C3A—H3AA | 0.9500 | N3D—C9D | 1.355 (7) |
C4A—C5A | 1.378 (8) | N3D—C8D | 1.364 (7) |
C4A—H4AA | 0.9500 | N3D—N4D | 1.390 (6) |
C5A—C6A | 1.388 (8) | N4D—C1D | 1.292 (7) |
C6A—C7A | 1.373 (8) | C1D—C2D | 1.461 (7) |
C6A—H6AA | 0.9500 | C1D—H1DA | 0.9500 |
C7A—H7AA | 0.9500 | C2D—C7D | 1.387 (8) |
C8A—H8AA | 0.9500 | C2D—C3D | 1.390 (7) |
C9A—H9AA | 0.9500 | C3D—C4D | 1.383 (8) |
Cl1B—C5B | 1.741 (6) | C3D—H3DA | 0.9500 |
N1B—C8B | 1.309 (7) | C4D—C5D | 1.384 (9) |
N1B—N2B | 1.396 (6) | C4D—H4DA | 0.9500 |
N2B—C9B | 1.307 (7) | C5D—C6D | 1.384 (8) |
N3B—C9B | 1.354 (7) | C6D—C7D | 1.404 (8) |
N3B—C8B | 1.370 (7) | C6D—H6DA | 0.9500 |
N3B—N4B | 1.399 (6) | C7D—H7DA | 0.9500 |
N4B—C1B | 1.286 (7) | C8D—H8DA | 0.9500 |
C1B—C2B | 1.449 (7) | C9D—H9DA | 0.9500 |
C1B—H1BA | 0.9500 | S2—O4 | 1.399 (5) |
C2B—C7B | 1.395 (8) | S2—O5 | 1.424 (5) |
C2B—C3B | 1.403 (8) | S2—O6 | 1.438 (5) |
C3B—C4B | 1.374 (8) | S2—C11 | 1.816 (6) |
C3B—H3BA | 0.9500 | C10—F3 | 1.286 (7) |
C4B—C5B | 1.392 (9) | C10—F2 | 1.316 (9) |
C4B—H4BA | 0.9500 | C10—F1 | 1.337 (8) |
C5B—C6B | 1.378 (8) | C10—S1 | 1.810 (7) |
C6B—C7B | 1.391 (8) | C11—F4 | 1.270 (7) |
C6B—H6BA | 0.9500 | C11—F5 | 1.315 (8) |
C7B—H7BA | 0.9500 | C11—F6 | 1.331 (8) |
C8B—H8BA | 0.9500 | S1—O1 | 1.421 (5) |
C9B—H9BA | 0.9500 | S1—O2 | 1.423 (5) |
Cl1C—C5C | 1.742 (5) | S1—O3 | 1.435 (4) |
N1C—C8C | 1.328 (7) | N5—C12 | 1.13 (5) |
N1C—N2C | 1.397 (6) | C12—C13 | 1.46 (5) |
N2C—C9C | 1.299 (7) | C13—H13A | 0.9800 |
N3C—C8C | 1.354 (7) | C13—H13B | 0.9800 |
N3C—C9C | 1.354 (7) | C13—H13C | 0.9800 |
N3C—N4C | 1.404 (6) | | |
| | | |
N1B—Cu1—N1A | 138.77 (19) | C7C—C2C—C1C | 117.7 (5) |
N1B—Cu1—N2D | 112.54 (18) | C4C—C3C—C2C | 121.0 (5) |
N1A—Cu1—N2D | 108.63 (18) | C4C—C3C—H3CA | 119.5 |
N1C—Cu2—N1D | 138.1 (2) | C2C—C3C—H3CA | 119.5 |
N1C—Cu2—N2B | 109.43 (18) | C3C—C4C—C5C | 118.9 (5) |
N1D—Cu2—N2B | 112.17 (18) | C3C—C4C—H4CA | 120.5 |
C8A—N1A—N2A | 107.9 (4) | C5C—C4C—H4CA | 120.5 |
C8A—N1A—Cu1 | 132.7 (4) | C6C—C5C—C4C | 121.4 (5) |
N2A—N1A—Cu1 | 119.4 (3) | C6C—C5C—Cl1C | 119.2 (4) |
C9A—N2A—N1A | 106.0 (5) | C4C—C5C—Cl1C | 119.4 (4) |
C9A—N3A—C8A | 104.9 (5) | C5C—C6C—C7C | 119.8 (5) |
C9A—N3A—N4A | 121.6 (5) | C5C—C6C—H6CA | 120.1 |
C8A—N3A—N4A | 133.5 (5) | C7C—C6C—H6CA | 120.1 |
C1A—N4A—N3A | 115.3 (4) | C6C—C7C—C2C | 119.3 (5) |
N4A—C1A—C2A | 119.6 (5) | C6C—C7C—H7CA | 120.4 |
N4A—C1A—H1AA | 120.2 | C2C—C7C—H7CA | 120.4 |
C2A—C1A—H1AA | 120.2 | N1C—C8C—N3C | 108.9 (5) |
C7A—C2A—C3A | 118.3 (5) | N1C—C8C—H8CA | 125.6 |
C7A—C2A—C1A | 119.2 (5) | N3C—C8C—H8CA | 125.6 |
C3A—C2A—C1A | 122.5 (5) | N2C—C9C—N3C | 111.5 (5) |
C4A—C3A—C2A | 120.6 (5) | N2C—C9C—H9CA | 124.2 |
C4A—C3A—H3AA | 119.7 | N3C—C9C—H9CA | 124.2 |
C2A—C3A—H3AA | 119.7 | C8D—N1D—N2D | 107.7 (4) |
C3A—C4A—C5A | 119.7 (5) | C8D—N1D—Cu2 | 127.6 (4) |
C3A—C4A—H4AA | 120.1 | N2D—N1D—Cu2 | 124.6 (3) |
C5A—C4A—H4AA | 120.1 | C9D—N2D—N1D | 106.5 (4) |
C4A—C5A—C6A | 120.9 (5) | C9D—N2D—Cu1 | 130.5 (4) |
C4A—C5A—Cl1A | 119.4 (4) | N1D—N2D—Cu1 | 122.9 (3) |
C6A—C5A—Cl1A | 119.7 (4) | C9D—N3D—C8D | 105.7 (4) |
C7A—C6A—C5A | 119.0 (5) | C9D—N3D—N4D | 122.1 (5) |
C7A—C6A—H6AA | 120.5 | C8D—N3D—N4D | 132.2 (5) |
C5A—C6A—H6AA | 120.5 | C1D—N4D—N3D | 116.6 (5) |
C6A—C7A—C2A | 121.5 (5) | N4D—C1D—C2D | 118.9 (5) |
C6A—C7A—H7AA | 119.3 | N4D—C1D—H1DA | 120.6 |
C2A—C7A—H7AA | 119.3 | C2D—C1D—H1DA | 120.6 |
N1A—C8A—N3A | 109.5 (5) | C7D—C2D—C3D | 120.5 (5) |
N1A—C8A—H8AA | 125.3 | C7D—C2D—C1D | 118.4 (5) |
N3A—C8A—H8AA | 125.3 | C3D—C2D—C1D | 121.0 (5) |
N2A—C9A—N3A | 111.7 (5) | C4D—C3D—C2D | 120.0 (5) |
N2A—C9A—H9AA | 124.1 | C4D—C3D—H3DA | 120.0 |
N3A—C9A—H9AA | 124.1 | C2D—C3D—H3DA | 120.0 |
C8B—N1B—N2B | 107.9 (4) | C3D—C4D—C5D | 119.1 (5) |
C8B—N1B—Cu1 | 126.7 (4) | C3D—C4D—H4DA | 120.5 |
N2B—N1B—Cu1 | 124.3 (3) | C5D—C4D—H4DA | 120.5 |
C9B—N2B—N1B | 107.0 (4) | C6D—C5D—C4D | 122.2 (5) |
C9B—N2B—Cu2 | 129.0 (4) | C6D—C5D—Cl1D | 119.4 (5) |
N1B—N2B—Cu2 | 123.1 (3) | C4D—C5D—Cl1D | 118.4 (4) |
C9B—N3B—C8B | 106.5 (4) | C5D—C6D—C7D | 118.3 (6) |
C9B—N3B—N4B | 122.0 (4) | C5D—C6D—H6DA | 120.9 |
C8B—N3B—N4B | 131.5 (4) | C7D—C6D—H6DA | 120.9 |
C1B—N4B—N3B | 116.2 (4) | C2D—C7D—C6D | 119.9 (5) |
N4B—C1B—C2B | 120.0 (5) | C2D—C7D—H7DA | 120.1 |
N4B—C1B—H1BA | 120.0 | C6D—C7D—H7DA | 120.1 |
C2B—C1B—H1BA | 120.0 | N1D—C8D—N3D | 109.3 (5) |
C7B—C2B—C3B | 119.1 (5) | N1D—C8D—H8DA | 125.3 |
C7B—C2B—C1B | 118.6 (5) | N3D—C8D—H8DA | 125.3 |
C3B—C2B—C1B | 122.4 (5) | N2D—C9D—N3D | 110.7 (5) |
C4B—C3B—C2B | 120.5 (5) | N2D—C9D—H9DA | 124.6 |
C4B—C3B—H3BA | 119.8 | N3D—C9D—H9DA | 124.6 |
C2B—C3B—H3BA | 119.8 | O4—S2—O5 | 115.3 (4) |
C3B—C4B—C5B | 119.0 (5) | O4—S2—O6 | 115.5 (5) |
C3B—C4B—H4BA | 120.5 | O5—S2—O6 | 113.2 (3) |
C5B—C4B—H4BA | 120.5 | O4—S2—C11 | 103.0 (3) |
C6B—C5B—C4B | 122.3 (5) | O5—S2—C11 | 104.3 (3) |
C6B—C5B—Cl1B | 118.9 (5) | O6—S2—C11 | 103.3 (3) |
C4B—C5B—Cl1B | 118.8 (5) | F3—C10—F2 | 108.3 (7) |
C5B—C6B—C7B | 118.1 (6) | F3—C10—F1 | 106.5 (6) |
C5B—C6B—H6BA | 120.9 | F2—C10—F1 | 106.1 (6) |
C7B—C6B—H6BA | 120.9 | F3—C10—S1 | 112.6 (5) |
C6B—C7B—C2B | 121.1 (5) | F2—C10—S1 | 110.9 (5) |
C6B—C7B—H7BA | 119.5 | F1—C10—S1 | 112.1 (5) |
C2B—C7B—H7BA | 119.5 | F4—C11—F5 | 108.7 (6) |
N1B—C8B—N3B | 108.7 (5) | F4—C11—F6 | 109.4 (6) |
N1B—C8B—H8BA | 125.7 | F5—C11—F6 | 103.2 (6) |
N3B—C8B—H8BA | 125.7 | F4—C11—S2 | 113.4 (5) |
N2B—C9B—N3B | 109.9 (5) | F5—C11—S2 | 111.7 (5) |
N2B—C9B—H9BA | 125.1 | F6—C11—S2 | 109.9 (4) |
N3B—C9B—H9BA | 125.1 | O1—S1—O2 | 114.9 (5) |
C8C—N1C—N2C | 107.8 (4) | O1—S1—O3 | 115.8 (3) |
C8C—N1C—Cu2 | 133.4 (4) | O2—S1—O3 | 114.2 (3) |
N2C—N1C—Cu2 | 118.5 (3) | O1—S1—C10 | 103.9 (4) |
C9C—N2C—N1C | 106.0 (4) | O2—S1—C10 | 102.8 (3) |
C8C—N3C—C9C | 105.8 (5) | O3—S1—C10 | 102.9 (3) |
C8C—N3C—N4C | 133.5 (5) | N5—C12—C13 | 174 (4) |
C9C—N3C—N4C | 120.6 (5) | C12—C13—H13A | 109.5 |
C1C—N4C—N3C | 115.5 (5) | C12—C13—H13B | 109.5 |
N4C—C1C—C2C | 119.9 (5) | H13A—C13—H13B | 109.5 |
N4C—C1C—H1CA | 120.1 | C12—C13—H13C | 109.5 |
C2C—C1C—H1CA | 120.1 | H13A—C13—H13C | 109.5 |
C3C—C2C—C7C | 119.5 (5) | H13B—C13—H13C | 109.5 |
C3C—C2C—C1C | 122.7 (5) | | |
| | | |
C8A—N1A—N2A—C9A | −0.7 (6) | C2C—C3C—C4C—C5C | 0.8 (9) |
Cu1—N1A—N2A—C9A | 177.7 (4) | C3C—C4C—C5C—C6C | −1.0 (9) |
C9A—N3A—N4A—C1A | −165.2 (5) | C3C—C4C—C5C—Cl1C | −179.9 (5) |
C8A—N3A—N4A—C1A | 16.7 (8) | C4C—C5C—C6C—C7C | 1.3 (9) |
N3A—N4A—C1A—C2A | 179.2 (5) | Cl1C—C5C—C6C—C7C | −179.9 (5) |
N4A—C1A—C2A—C7A | 176.0 (5) | C5C—C6C—C7C—C2C | −1.3 (9) |
N4A—C1A—C2A—C3A | −4.1 (8) | C3C—C2C—C7C—C6C | 1.1 (8) |
C7A—C2A—C3A—C4A | 0.3 (8) | C1C—C2C—C7C—C6C | 179.6 (5) |
C1A—C2A—C3A—C4A | −179.6 (5) | N2C—N1C—C8C—N3C | −0.6 (6) |
C2A—C3A—C4A—C5A | 0.5 (9) | Cu2—N1C—C8C—N3C | 173.5 (4) |
C3A—C4A—C5A—C6A | −1.7 (9) | C9C—N3C—C8C—N1C | 0.9 (6) |
C3A—C4A—C5A—Cl1A | 179.0 (4) | N4C—N3C—C8C—N1C | −177.5 (5) |
C4A—C5A—C6A—C7A | 2.2 (9) | N1C—N2C—C9C—N3C | 0.6 (6) |
Cl1A—C5A—C6A—C7A | −178.5 (4) | C8C—N3C—C9C—N2C | −1.0 (6) |
C5A—C6A—C7A—C2A | −1.4 (9) | N4C—N3C—C9C—N2C | 177.7 (5) |
C3A—C2A—C7A—C6A | 0.2 (9) | C8D—N1D—N2D—C9D | −0.1 (6) |
C1A—C2A—C7A—C6A | −179.9 (5) | Cu2—N1D—N2D—C9D | −176.5 (4) |
N2A—N1A—C8A—N3A | 0.2 (6) | C8D—N1D—N2D—Cu1 | −177.4 (4) |
Cu1—N1A—C8A—N3A | −177.9 (4) | Cu2—N1D—N2D—Cu1 | 6.2 (6) |
C9A—N3A—C8A—N1A | 0.4 (6) | C9D—N3D—N4D—C1D | 178.5 (5) |
N4A—N3A—C8A—N1A | 178.7 (5) | C8D—N3D—N4D—C1D | −0.3 (9) |
N1A—N2A—C9A—N3A | 1.0 (6) | N3D—N4D—C1D—C2D | 177.2 (5) |
C8A—N3A—C9A—N2A | −0.9 (7) | N4D—C1D—C2D—C7D | −178.4 (5) |
N4A—N3A—C9A—N2A | −179.4 (5) | N4D—C1D—C2D—C3D | −0.1 (8) |
C8B—N1B—N2B—C9B | 0.7 (6) | C7D—C2D—C3D—C4D | 0.4 (8) |
Cu1—N1B—N2B—C9B | 169.8 (4) | C1D—C2D—C3D—C4D | −178.0 (5) |
C8B—N1B—N2B—Cu2 | −169.6 (3) | C2D—C3D—C4D—C5D | −0.4 (8) |
Cu1—N1B—N2B—Cu2 | −0.5 (6) | C3D—C4D—C5D—C6D | 0.9 (9) |
C9B—N3B—N4B—C1B | 176.7 (5) | C3D—C4D—C5D—Cl1D | 179.5 (4) |
C8B—N3B—N4B—C1B | −0.3 (8) | C4D—C5D—C6D—C7D | −1.3 (9) |
N3B—N4B—C1B—C2B | −179.5 (5) | Cl1D—C5D—C6D—C7D | −179.9 (4) |
N4B—C1B—C2B—C7B | −177.0 (5) | C3D—C2D—C7D—C6D | −0.8 (8) |
N4B—C1B—C2B—C3B | 2.3 (8) | C1D—C2D—C7D—C6D | 177.5 (5) |
C7B—C2B—C3B—C4B | −0.6 (8) | C5D—C6D—C7D—C2D | 1.3 (8) |
C1B—C2B—C3B—C4B | −179.9 (5) | N2D—N1D—C8D—N3D | −0.5 (6) |
C2B—C3B—C4B—C5B | 0.7 (9) | Cu2—N1D—C8D—N3D | 175.7 (4) |
C3B—C4B—C5B—C6B | −0.4 (9) | C9D—N3D—C8D—N1D | 0.9 (6) |
C3B—C4B—C5B—Cl1B | −179.2 (5) | N4D—N3D—C8D—N1D | 179.9 (5) |
C4B—C5B—C6B—C7B | 0.0 (9) | N1D—N2D—C9D—N3D | 0.7 (6) |
Cl1B—C5B—C6B—C7B | 178.8 (5) | Cu1—N2D—C9D—N3D | 177.7 (4) |
C5B—C6B—C7B—C2B | 0.1 (9) | C8D—N3D—C9D—N2D | −1.0 (6) |
C3B—C2B—C7B—C6B | 0.2 (9) | N4D—N3D—C9D—N2D | 179.9 (5) |
C1B—C2B—C7B—C6B | 179.5 (5) | O4—S2—C11—F4 | −178.6 (7) |
N2B—N1B—C8B—N3B | 0.1 (6) | O5—S2—C11—F4 | −57.8 (7) |
Cu1—N1B—C8B—N3B | −168.6 (4) | O6—S2—C11—F4 | 60.8 (7) |
C9B—N3B—C8B—N1B | −0.9 (6) | O4—S2—C11—F5 | 58.1 (6) |
N4B—N3B—C8B—N1B | 176.4 (5) | O5—S2—C11—F5 | 178.9 (5) |
N1B—N2B—C9B—N3B | −1.3 (6) | O6—S2—C11—F5 | −62.5 (6) |
Cu2—N2B—C9B—N3B | 168.3 (3) | O4—S2—C11—F6 | −55.8 (7) |
C8B—N3B—C9B—N2B | 1.3 (6) | O5—S2—C11—F6 | 64.9 (6) |
N4B—N3B—C9B—N2B | −176.3 (5) | O6—S2—C11—F6 | −176.5 (5) |
C8C—N1C—N2C—C9C | 0.0 (6) | F3—C10—S1—O1 | 61.9 (6) |
Cu2—N1C—N2C—C9C | −175.1 (4) | F2—C10—S1—O1 | −176.6 (6) |
C8C—N3C—N4C—C1C | 9.6 (9) | F1—C10—S1—O1 | −58.2 (6) |
C9C—N3C—N4C—C1C | −168.7 (5) | F3—C10—S1—O2 | −178.1 (6) |
N3C—N4C—C1C—C2C | 179.0 (5) | F2—C10—S1—O2 | −56.5 (6) |
N4C—C1C—C2C—C3C | −4.3 (9) | F1—C10—S1—O2 | 61.9 (6) |
N4C—C1C—C2C—C7C | 177.2 (5) | F3—C10—S1—O3 | −59.2 (6) |
C7C—C2C—C3C—C4C | −0.8 (9) | F2—C10—S1—O3 | 62.3 (6) |
C1C—C2C—C3C—C4C | −179.3 (6) | F1—C10—S1—O3 | −179.3 (5) |
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