Bromine versus chlorine substituent in breathing crystals of a copper(I) coordination compound with a triazolamine Schiff base

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.

Computing details

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)

Crystal data

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) Å^3	Block, colorless
Z = 2	0.46 × 0.16 × 0.15 mm

Data collection

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

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.067	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.185	H-atom parameters constrained
S = 1.02	w = 1/[σ^2(Fo^2) + (0.1409P)^2 + 4.6324P] where P = (Fo^2 + 2Fc^2)/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

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 (Ų)

	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 (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
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)

Cu1—N1B	1.944 (3)	C4B—H4BA	0.9500
Cu1—N1A	1.946 (4)	C5B—C6B	1.383 (6)
Cu1—N2B^i	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—Cu1^i	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—N2B^i	114.52 (14)	N1B—C8B—N3B	109.6 (3)
N1A—Cu1—N2B^i	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—Cu1^i	128.7 (3)	H12A—C12—H12B	109.5
N1B—N2B—Cu1^i	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)	Cu1^i—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—Cu1^i	171.5 (3)	C15—N5—C11—C12	−33 (12)
Cu1—N1B—N2B—Cu1^i	−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)

Crystal data

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) Å^3	Block, colorless
Z = 2	0.07 × 0.04 × 0.04 mm

Data collection

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

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.129	Hydrogen site location: mixed
wR(F^2) = 0.310	H-atom parameters constrained
S = 1.17	w = 1/[σ^2(Fo^2) + (0.111P)^2 + 24.420P] where P = (Fo^2 + 2Fc^2)/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

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 (Ų)

	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 (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
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)

Cu1—N1A	1.919 (10)	C1B—H1BA	0.9500
Cu1—N1B	1.955 (11)	C2B—C7B	1.35 (2)
Cu1—N2B^i	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—Cu1^i	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—N2B^i	109.8 (5)	C4B—C5B—Br1B	119.3 (12)
N1B—Cu1—N2B^i	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—Cu1^i	129.0 (10)	C10—S1—O11	90.9 (17)
N1B—N2B—Cu1^i	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)

Crystal data

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) Å^3	Block, colorless
Z = 2	0.21 × 0.08 × 0.07 mm

Data collection

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

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.072	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.204	H-atom parameters constrained
S = 1.04	w = 1/[σ^2(Fo^2) + (0.0971P)^2] where P = (Fo^2 + 2Fc^2)/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

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 (Ų)

	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 (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
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)

Cu1—N1B	1.940 (6)	C3B—H3	0.9500
Cu1—N1A	1.950 (6)	C4B—C5B	1.383 (10)
Cu1—N2B^i	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—Cu1^i	2.036 (5)	C12—H12B	0.9900
N3B—C8B	1.347 (9)	C13—C13^ii	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—N2B^i	114.4 (2)	C7B—C6B—C5B	118.5 (7)
N1A—Cu1—N2B^i	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—Cu1^i	127.7 (5)	H11B—C11—H11C	109.5
N1B—N2B—Cu1^i	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	C13^ii—C13—C12	109 (2)
C2B—C1B—H1	120.2	C13^ii—C13—H13A	109.9
C7B—C2B—C3B	119.5 (7)	C12—C13—H13A	109.9
C7B—C2B—C1B	118.5 (7)	C13^ii—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)

Crystal data

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) Å^3	Block, colorless
Z = 2	0.26 × 0.06 × 0.06 mm

Data collection

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

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: primary
R[F^2 > 2σ(F^2)] = 0.068	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.124	H-atom parameters constrained
S = 0.99	w = 1/[σ^2(Fo^2) + (0.0215P)^2] where P = (Fo^2 + 2Fc^2)/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

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 (Ų)

	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 (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
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)

Cu1—N2A	1.939 (6)	C3B—C4B	1.387 (10)
Cu1—N1B^i	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—Cu1^i	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—N1B^i	131.6 (3)	C4B—C5B—Br1B	120.4 (6)
N2A—Cu1—N2B	111.6 (2)	C6B—C5B—Br1B	118.9 (6)
N1B^i—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—Cu1^i	130.9 (5)	O4—C12—C13	127 (2)
N2B—N1B—Cu1^i	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)	Cu1^i—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)
Cu1^i—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)
Cu1^i—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.

(2)

Crystal data

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) Å^3	0.10 × 0.08 × 0.04 mm

Data collection

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

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.103	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.351	H-atom parameters constrained
S = 0.93	w = 1/[σ^2(Fo^2) + (0.0644P)^2] where P = (Fo^2 + 2Fc^2)/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

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 (Ų)

	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 (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
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)

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—N82B^i	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—Cu17^i	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—N91B^ii	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—Cu18^ii	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—N82B^i	109.0 (6)	C55D—C54D—C53D	119.0 (16)
N81B—Cu17—N82B^i	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—Cu17^i	130.6 (12)	C54D—C55D—C56D	121.6 (16)
N81B—N82B—Cu17^i	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)
N91B^ii—Cu18—N91A	137.9 (6)	N12B—N11B—Cu3	124.9 (10)
N91B^ii—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—Cu18^ii	129.2 (12)	C19D—N12D—N11D	107.5 (14)
N92B—N91B—Cu18^ii	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)

Crystal data

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) Å^3	Block, colorless
Z = 2	0.33 × 0.13 × 0.10 mm

Data collection

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

Refinement on F^2	Secondary atom site location: difference Fourier map
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.049	H-atom parameters constrained
wR(F^2) = 0.098	w = 1/[σ^2(Fo^2) + (0.032P)^2 + 1.4904P] where P = (Fo^2 + 2Fc^2)/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

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 (Ų)

	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 (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
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)

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)