Crystal structure and enantiomeric layer disorder of a copper(I) nitrate π-coordination compound

The novel π-coordination compound [Cu^I(m-dmphast)NO₃], where m-dmphast = 5-(allyl­thio)-1-(3,5-di­methyl­phenyl)-1H-tetrazole, is characterized using single-crystal X-ray diffraction and crystallizes in a noncentrosymmetric space group. Additionally, for the first time in this group of materials, the streaks of X-ray diffuse scattering in the reciprocal space sections were observed and described. This gave the possibility for a deeper insight into the local structure of the title compound. The conjecture about the origin of diffuse scattering was derived from average structure solution. It was then confirmed using the local structure modelling. The extended [Cu(m-dmphast)NO₃]_∞ chains, connected by weak interactions, produce layers which can exist in two enantiomeric forms, one of which predominates.

Computing details

Data collection: CrysAlis PRO 1.171.38.41 (Rigaku OD, 2015); cell refinement: CrysAlis PRO 1.171.38.41 (Rigaku OD, 2015); data reduction: CrysAlis PRO 1.171.38.41 (Rigaku OD, 2015).

(I)

Crystal data

C12H14CuN5O3S	F(000) = 760
Mr = 371.9	Dx = 1.673 Mg m^−3
Orthorhombic, P212121	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: P 2xab;2ybc;2zac	Cell parameters from 6542 reflections
a = 7.905 (2) Å	θ = 2.2–28.9°
b = 12.723 (3) Å	µ = 1.64 mm^−1
c = 14.678 (4) Å	T = 100 K
V = 1476.2 (7) Å^3	Block, colourless
Z = 4	0.51 × 0.29 × 0.16 mm

Data collection

Xcalibur, Atlas diffractometer	16461 independent reflections
Radiation source: X-ray tube	13521 reflections with I > 3σ(I)
Graphite monochromator	Rint = 0.038
Detector resolution: 10.6249 pixels mm^-1	θmax = 29.5°, θmin = 2.1°
ω scans	h = −10→10
Absorption correction: analytical CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015) 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.	k = −17→17
Tmin = 0.568, Tmax = 0.798	l = −20→20
16461 measured reflections

Refinement

Refinement on F	345 constraints
R[F^2 > 2σ(F^2)] = 0.038	H-atom parameters constrained
wR(F^2) = 0.069	Weighting scheme based on measured s.u.'s w = 1/(σ^2(F) + 0.0004F^2)
S = 1.64	(Δ/σ)max = 0.025
16461 reflections	Δρmax = 0.40 e Å^−3
200 parameters	Δρmin = −0.62 e Å^−3
0 restraints	Absolute structure: 4994 of Friedel pairs used in the refinement

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
Cu1_1	0.65626 (5)	0.29840 (3)	0.44095 (2)	0.02475 (10)	0.9597 (6)
Cu1_2	−0.65626 (5)	0.29840 (3)	0.44095 (2)	0.02475 (10)	0.0403 (6)
S1_1	0.56230 (9)	0.56765 (5)	0.37486 (5)	0.0223 (2)	0.9597 (6)
S1_2	−0.56230 (9)	0.56765 (5)	0.37486 (5)	0.0223 (2)	0.0403 (6)
O2_1	0.5330 (3)	0.15594 (15)	0.66937 (13)	0.0338 (7)	0.9597 (6)
O2_2	−0.5330 (3)	0.15594 (15)	0.66937 (13)	0.0338 (7)	0.0403 (6)
O1_1	0.6641 (3)	0.19440 (15)	0.54387 (12)	0.0273 (6)	0.9597 (6)
O1_2	−0.6641 (3)	0.19440 (15)	0.54387 (12)	0.0273 (6)	0.0403 (6)
N1_1	0.7042 (3)	0.59789 (17)	0.54223 (15)	0.0174 (7)	0.9597 (6)
N1_2	−0.7042 (3)	0.59789 (17)	0.54223 (15)	0.0174 (7)	0.0403 (6)
N4_1	0.7066 (3)	0.43551 (18)	0.50175 (15)	0.0199 (7)	0.9597 (6)
N4_2	−0.7066 (3)	0.43551 (18)	0.50175 (15)	0.0199 (7)	0.0403 (6)
N2_1	0.7760 (3)	0.54261 (19)	0.61170 (17)	0.0254 (8)	0.9597 (6)
N2_2	−0.7760 (3)	0.54261 (19)	0.61170 (17)	0.0254 (8)	0.0403 (6)
O3_1	0.4247 (2)	0.27112 (15)	0.57518 (13)	0.0301 (7)	0.9597 (6)
O3_2	−0.4247 (2)	0.27112 (15)	0.57518 (13)	0.0301 (7)	0.0403 (6)
N5_1	0.5381 (3)	0.20737 (17)	0.59513 (15)	0.0182 (7)	0.9597 (6)
N5_2	−0.5381 (3)	0.20737 (17)	0.59513 (15)	0.0182 (7)	0.0403 (6)
N3_1	0.7758 (3)	0.44541 (19)	0.58705 (15)	0.0244 (8)	0.9597 (6)
N3_2	−0.7758 (3)	0.44541 (19)	0.58705 (15)	0.0244 (8)	0.0403 (6)
C7_1	0.6117 (3)	0.7485 (2)	0.63059 (19)	0.0191 (8)	0.9597 (6)
C7_2	−0.6117 (3)	0.7485 (2)	0.63059 (19)	0.0191 (8)	0.0403 (6)
H7_1	0.588791	0.702409	0.679999	0.0229*	0.9597 (6)
H7_2	−0.588791	0.702409	0.679999	0.0229*	0.0403 (6)
C11_1	0.6832 (3)	0.8806 (2)	0.48351 (19)	0.0199 (9)	0.9597 (6)
C11_2	−0.6832 (3)	0.8806 (2)	0.48351 (19)	0.0199 (9)	0.0403 (6)
C13_1	0.7134 (3)	0.7734 (2)	0.47635 (18)	0.0192 (8)	0.9597 (6)
C13_2	−0.7134 (3)	0.7734 (2)	0.47635 (18)	0.0192 (8)	0.0403 (6)
H13_1	0.758609	0.744467	0.421896	0.023*	0.9597 (6)
H13_2	−0.758609	0.744467	0.421896	0.023*	0.0403 (6)
C6_1	0.6764 (3)	0.7098 (2)	0.54984 (17)	0.0164 (7)	0.9597 (6)
C6_2	−0.6764 (3)	0.7098 (2)	0.54984 (17)	0.0164 (7)	0.0403 (6)
C8_1	0.5806 (3)	0.8549 (2)	0.63871 (18)	0.0188 (8)	0.9597 (6)
C8_2	−0.5806 (3)	0.8549 (2)	0.63871 (18)	0.0188 (8)	0.0403 (6)
C10_1	0.6149 (3)	0.9195 (2)	0.5637 (2)	0.0214 (8)	0.9597 (6)
C10_2	−0.6149 (3)	0.9195 (2)	0.5637 (2)	0.0214 (8)	0.0403 (6)
H10_1	0.59051	0.992494	0.567945	0.0257*	0.9597 (6)
H10_2	−0.59051	0.992494	0.567945	0.0257*	0.0403 (6)
C12_1	0.7269 (4)	0.9538 (2)	0.40696 (19)	0.0266 (9)	0.9597 (6)
C12_2	−0.7269 (4)	0.9538 (2)	0.40696 (19)	0.0266 (9)	0.0403 (6)
H12a_1	0.80517	1.007797	0.429028	0.0399*	0.9597 (6)
H12a_2	−0.80517	1.007797	0.429028	0.0399*	0.0403 (6)
H12b_1	0.780436	0.914038	0.357578	0.0399*	0.9597 (6)
H12b_2	−0.780436	0.914038	0.357578	0.0399*	0.0403 (6)
H12c_1	0.62354	0.987325	0.384261	0.0399*	0.9597 (6)
H12c_2	−0.62354	0.987325	0.384261	0.0399*	0.0403 (6)
C5_1	0.6619 (4)	0.5305 (2)	0.47522 (17)	0.0170 (7)	0.9597 (6)
C5_2	−0.6619 (4)	0.5305 (2)	0.47522 (17)	0.0170 (7)	0.0403 (6)
C9_1	0.5070 (4)	0.8998 (2)	0.72555 (18)	0.0272 (9)	0.9597 (6)
C9_2	−0.5070 (4)	0.8998 (2)	0.72555 (18)	0.0272 (9)	0.0403 (6)
H9a_1	0.392779	0.87183	0.734753	0.0407*	0.9597 (6)
H9a_2	−0.392779	0.87183	0.734753	0.0407*	0.0403 (6)
H9b_1	0.578748	0.880012	0.777249	0.0407*	0.9597 (6)
H9b_2	−0.578748	0.880012	0.777249	0.0407*	0.0403 (6)
H9c_1	0.501939	0.97655	0.720912	0.0407*	0.9597 (6)
H9c_2	−0.501939	0.97655	0.720912	0.0407*	0.0403 (6)
C2_1	0.5799 (4)	0.35555 (19)	0.31914 (18)	0.0229 (9)	0.9597 (6)
C2_2	−0.5799 (4)	0.35555 (19)	0.31914 (18)	0.0229 (9)	0.0403 (6)
H2_1	0.692503	0.371104	0.300901	0.0275*	0.9597 (6)
H2_2	−0.692503	0.371104	0.300901	0.0275*	0.0403 (6)
C3_1	0.4613 (4)	0.4455 (2)	0.33897 (19)	0.0270 (9)	0.9597 (6)
C3_2	−0.4613 (4)	0.4455 (2)	0.33897 (19)	0.0270 (9)	0.0403 (6)
H3a_1	0.377745	0.423567	0.385481	0.0324*	0.9597 (6)
H3a_2	−0.377745	0.423567	0.385481	0.0324*	0.0403 (6)
H3b_1	0.389639	0.459118	0.284901	0.0324*	0.9597 (6)
H3b_2	−0.389639	0.459118	0.284901	0.0324*	0.0403 (6)
C1_1	0.5325 (3)	0.2529 (2)	0.3263 (2)	0.0281 (10)	0.9597 (6)
C1_2	−0.5325 (3)	0.2529 (2)	0.3263 (2)	0.0281 (10)	0.0388 (14)
H1a_1	0.416804	0.235356	0.334864	0.0337*	0.9597 (6)
H1a_2	−0.416804	0.235356	0.334864	0.0337*	0.0403 (6)
H1b_1	0.615209	0.198857	0.322676	0.0337*	0.9597 (6)
H1b_2	−0.615209	0.198857	0.322676	0.0337*	0.0403 (6)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Cu1_1	0.0389 (2)	0.01407 (16)	0.02134 (17)	0.00147 (18)	−0.00244 (18)	0.00052 (16)
Cu1_2	0.0389 (2)	0.01407 (16)	0.02134 (17)	−0.00147 (18)	0.00244 (18)	0.00052 (16)
S1_1	0.0301 (4)	0.0156 (3)	0.0212 (4)	−0.0009 (3)	−0.0053 (3)	0.0025 (3)
S1_2	0.0301 (4)	0.0156 (3)	0.0212 (4)	0.0009 (3)	0.0053 (3)	0.0025 (3)
O2_1	0.0500 (14)	0.0223 (10)	0.0291 (11)	0.0027 (10)	0.0111 (11)	0.0038 (9)
O2_2	0.0500 (14)	0.0223 (10)	0.0291 (11)	−0.0027 (10)	−0.0111 (11)	0.0038 (9)
O1_1	0.0347 (11)	0.0202 (10)	0.0270 (11)	0.0024 (11)	0.0097 (10)	0.0035 (9)
O1_2	0.0347 (11)	0.0202 (10)	0.0270 (11)	−0.0024 (11)	−0.0097 (10)	0.0035 (9)
N1_1	0.0227 (12)	0.0118 (11)	0.0177 (13)	0.0028 (9)	−0.0015 (10)	−0.0001 (9)
N1_2	0.0227 (12)	0.0118 (11)	0.0177 (13)	−0.0028 (9)	0.0015 (10)	−0.0001 (9)
N4_1	0.0270 (13)	0.0134 (12)	0.0193 (12)	0.0009 (10)	−0.0009 (10)	−0.0017 (10)
N4_2	0.0270 (13)	0.0134 (12)	0.0193 (12)	−0.0009 (10)	0.0009 (10)	−0.0017 (10)
N2_1	0.0340 (14)	0.0182 (13)	0.0240 (13)	0.0063 (11)	−0.0083 (11)	−0.0018 (11)
N2_2	0.0340 (14)	0.0182 (13)	0.0240 (13)	−0.0063 (11)	0.0083 (11)	−0.0018 (11)
O3_1	0.0286 (10)	0.0202 (11)	0.0416 (13)	0.0013 (9)	−0.0005 (10)	−0.0002 (9)
O3_2	0.0286 (10)	0.0202 (11)	0.0416 (13)	−0.0013 (9)	0.0005 (10)	−0.0002 (9)
N5_1	0.0185 (12)	0.0071 (10)	0.0289 (12)	0.0002 (10)	−0.0034 (10)	−0.0027 (10)
N5_2	0.0185 (12)	0.0071 (10)	0.0289 (12)	−0.0002 (10)	0.0034 (10)	−0.0027 (10)
N3_1	0.0320 (13)	0.0181 (13)	0.0231 (13)	0.0062 (11)	−0.0066 (11)	0.0015 (10)
N3_2	0.0320 (13)	0.0181 (13)	0.0231 (13)	−0.0062 (11)	0.0066 (11)	0.0015 (10)
C7_1	0.0205 (15)	0.0166 (13)	0.0201 (15)	−0.0001 (11)	−0.0006 (12)	0.0016 (12)
C7_2	0.0205 (15)	0.0166 (13)	0.0201 (15)	0.0001 (11)	0.0006 (12)	0.0016 (12)
C11_1	0.0223 (16)	0.0150 (14)	0.0224 (15)	−0.0017 (12)	−0.0079 (13)	0.0006 (12)
C11_2	0.0223 (16)	0.0150 (14)	0.0224 (15)	0.0017 (12)	0.0079 (13)	0.0006 (12)
C13_1	0.0192 (14)	0.0182 (16)	0.0201 (14)	0.0012 (11)	−0.0010 (12)	−0.0028 (11)
C13_2	0.0192 (14)	0.0182 (16)	0.0201 (14)	−0.0012 (11)	0.0010 (12)	−0.0028 (11)
C6_1	0.0166 (13)	0.0100 (11)	0.0227 (14)	−0.0011 (12)	−0.0025 (12)	−0.0013 (12)
C6_2	0.0166 (13)	0.0100 (11)	0.0227 (14)	0.0011 (12)	0.0025 (12)	−0.0013 (12)
C8_1	0.0174 (13)	0.0167 (14)	0.0224 (15)	0.0000 (12)	0.0002 (13)	−0.0026 (12)
C8_2	0.0174 (13)	0.0167 (14)	0.0224 (15)	0.0000 (12)	−0.0002 (13)	−0.0026 (12)
C10_1	0.0213 (14)	0.0126 (13)	0.0302 (15)	−0.0010 (11)	−0.0060 (14)	−0.0010 (13)
C10_2	0.0213 (14)	0.0126 (13)	0.0302 (15)	0.0010 (11)	0.0060 (14)	−0.0010 (13)
C12_1	0.0364 (17)	0.0167 (16)	0.0268 (16)	0.0005 (14)	0.0031 (14)	0.0026 (13)
C12_2	0.0364 (17)	0.0167 (16)	0.0268 (16)	−0.0005 (14)	−0.0031 (14)	0.0026 (13)
C5_1	0.0155 (12)	0.0167 (13)	0.0186 (13)	0.0007 (13)	0.0008 (13)	0.0006 (11)
C5_2	0.0155 (12)	0.0167 (13)	0.0186 (13)	−0.0007 (13)	−0.0008 (13)	0.0006 (11)
C9_1	0.0411 (17)	0.0195 (15)	0.0209 (14)	−0.0018 (15)	0.0012 (15)	−0.0024 (12)
C9_2	0.0411 (17)	0.0195 (15)	0.0209 (14)	0.0018 (15)	−0.0012 (15)	−0.0024 (12)
C2_1	0.0302 (16)	0.0205 (15)	0.0179 (15)	−0.0025 (14)	−0.0025 (14)	0.0024 (12)
C2_2	0.0302 (16)	0.0205 (15)	0.0179 (15)	0.0025 (14)	0.0025 (14)	0.0024 (12)
C3_1	0.0330 (17)	0.0203 (15)	0.0278 (16)	−0.0062 (13)	−0.0112 (14)	−0.0013 (13)
C3_2	0.0330 (17)	0.0203 (15)	0.0278 (16)	0.0062 (13)	0.0112 (14)	−0.0013 (13)
C1_1	0.0397 (19)	0.0237 (15)	0.0209 (15)	−0.0012 (14)	−0.0002 (16)	−0.0025 (13)
C1_2	0.0397 (19)	0.0237 (15)	0.0209 (15)	0.0012 (14)	0.0002 (16)	−0.0025 (13)

Geometric parameters (Å, º)

Cu1_1—Cu1_2^i	2.4697 (5)	C11_2—C10_2	1.386 (4)
Cu1_1—Cu1_2^ii	2.5918 (5)	C11_2—C12_2	1.500 (4)
Cu1_1—O1_1	2.0093 (18)	C13_1—C13_2^v	1.084 (4)
Cu1_1—O1_2^ii	1.440 (2)	C13_1—H13_1	0.95
Cu1_1—N4_1	1.999 (2)	C13_1—C6_1	1.381 (4)
Cu1_1—C2_1	2.024 (3)	C13_1—C6_2^v	0.975 (3)
Cu1_1—H3a_2^i	1.8075	C13_2—H13_2	0.95
Cu1_1—C1_1	2.031 (3)	C13_2—C6_1^vi	0.975 (3)
Cu1_2—O1_1^iii	1.440 (2)	C13_2—C6_2	1.381 (4)
Cu1_2—O1_2	2.0093 (18)	H13_1—C6_2^v	0.8795
Cu1_2—N4_2	1.999 (2)	H13_2—C6_1^vi	0.8795
Cu1_2—C2_2	2.024 (3)	C8_1—C8_2^i	1.274 (4)
Cu1_2—H3a_1^iv	1.8075	C8_1—C10_1	1.401 (4)
Cu1_2—C1_2	2.031 (3)	C8_1—C9_1	1.513 (4)
S1_1—S1_2^i	0.9849 (10)	C8_1—C9_2^i	1.560 (4)
S1_1—C5_1	1.736 (3)	C8_2—C10_2	1.401 (4)
S1_1—C3_2^i	1.651 (3)	C8_2—C9_1^iv	1.560 (4)
S1_2—C5_2	1.736 (3)	C8_2—C9_2	1.513 (4)
S1_2—C3_1^iv	1.651 (3)	C10_1—H10_1	0.95
O2_1—O2_2^i	0.522 (3)	C10_2—H10_2	0.95
O1_1—O3_2^i	1.287 (3)	C12_1—H12a_1	0.98
O1_1—N5_1	1.259 (3)	C12_1—H12b_1	0.98
O1_2—O3_1^iv	1.287 (3)	C12_1—H12c_1	0.98
O1_2—N5_2	1.259 (3)	C12_2—H12a_2	0.98
N1_1—N2_1	1.363 (3)	C12_2—H12b_2	0.98
N1_1—C11_2^v	1.005 (3)	C12_2—H12c_2	0.98
N1_1—C6_1	1.445 (3)	C9_1—C9_2^i	0.111 (5)
N1_1—C12_2^v	1.134 (4)	C9_1—H9a_1	0.98
N1_1—C5_1	1.347 (3)	C9_1—H9a_2^i	0.8785
N1_2—N2_2	1.363 (3)	C9_1—H9b_1	0.98
N1_2—C11_1^vi	1.005 (3)	C9_1—H9b_2^i	1.0484
N1_2—C6_2	1.445 (3)	C9_1—H9c_1	0.98
N1_2—C12_1^vi	1.134 (4)	C9_1—H9c_2^i	0.9816
N1_2—C5_2	1.347 (3)	C9_2—H9a_1^iv	0.8785
N4_1—N3_1	1.373 (3)	C9_2—H9a_2	0.98
N4_1—C5_1	1.317 (3)	C9_2—H9b_1^iv	1.0484
N4_2—N3_2	1.373 (3)	C9_2—H9b_2	0.98
N4_2—C5_2	1.317 (3)	C9_2—H9c_1^iv	0.9816
N2_1—N3_1	1.288 (3)	C9_2—H9c_2	0.98
N2_1—C12_2^v	0.279 (4)	H9a_1—H9b_2^i	0.6702
N2_1—H12b_2^v	0.8401	H9a_2—H9b_1^iv	0.6702
N2_1—H12c_2^v	0.8831	H9c_1—H9c_2^i	0.0281
N2_2—N3_2	1.288 (3)	C2_1—C2_2^i	1.261 (4)
N2_2—C12_1^vi	0.279 (4)	C2_1—H2_1	0.95
N2_2—H12b_1^vi	0.8401	C2_1—C3_1	1.508 (4)
N2_2—H12c_1^vi	0.8831	C2_1—C3_2^i	1.224 (4)
O3_1—O3_2^i	1.190 (3)	C2_1—C1_1	1.363 (4)
O3_1—N5_1	1.244 (3)	C2_2—H2_2	0.95
O3_1—N5_2^i	0.911 (3)	C2_2—C3_1^iv	1.224 (4)
O3_2—N5_1^iv	0.911 (3)	C2_2—C3_2	1.508 (4)
O3_2—N5_2	1.244 (3)	C2_2—C1_2	1.363 (4)
N5_1—N5_2^i	0.603 (3)	C3_1—C3_2^i	0.613 (4)
N3_1—C12_2^v	1.286 (4)	C3_1—H3a_1	0.99
N3_1—H12a_2^v	0.9078	C3_1—H3b_1	0.99
N3_2—C12_1^vi	1.286 (4)	C3_2—H3a_2	0.99
N3_2—H12a_1^vi	0.9078	C3_2—H3b_2	0.99
C7_1—H7_1	0.95	C1_1—C1_2^i	0.512 (4)
C7_1—C6_1	1.382 (4)	C1_1—H1a_1	0.95
C7_1—C8_1	1.381 (4)	C1_1—H1a_2^i	0.4774
C7_2—H7_2	0.95	C1_1—H1b_1	0.95
C7_2—C6_2	1.382 (4)	C1_2—H1a_1^iv	0.4774
C7_2—C8_2	1.381 (4)	C1_2—H1a_2	0.95
C11_1—C13_1	1.387 (4)	C1_2—H1b_2	0.95
C11_1—C10_1	1.386 (4)	H1a_1—H1b_2^i	0.5588
C11_1—C12_1	1.500 (4)	H1a_2—H1b_1^iv	0.5588
C11_2—C13_2	1.387 (4)
Cu1_2^i—Cu1_1—Cu1_2^ii	124.865 (17)	N1_2^v—C12_1—N3_2^v	122.8 (3)
Cu1_2^i—Cu1_1—O1_1	91.77 (6)	N1_2^v—C12_1—C11_1	42.08 (18)
Cu1_2^i—Cu1_1—O1_2^ii	170.37 (7)	N1_2^v—C12_1—H12a_1	83.35
Cu1_2^i—Cu1_1—N4_1	101.46 (6)	N1_2^v—C12_1—H12b_1	88.93
Cu1_2^i—Cu1_1—C2_1	72.64 (8)	N1_2^v—C12_1—H12c_1	151.25
Cu1_2^i—Cu1_1—H3a_2^i	81.44	N2_2^v—C12_1—N3_2^v	84.3 (8)
Cu1_2^i—Cu1_1—C1_1	61.20 (8)	N2_2^v—C12_1—C11_1	145.1 (9)
Cu1_2^ii—Cu1_1—O1_1	33.54 (6)	N2_2^v—C12_1—H12a_1	105.08
Cu1_2^ii—Cu1_1—O1_2^ii	50.44 (7)	N2_2^v—C12_1—H12b_1	52.57
Cu1_2^ii—Cu1_1—N4_1	90.13 (6)	N2_2^v—C12_1—H12c_1	61.8
Cu1_2^ii—Cu1_1—C2_1	158.88 (8)	N3_2^v—C12_1—C11_1	124.3 (2)
Cu1_2^ii—Cu1_1—H3a_2^i	143.57	N3_2^v—C12_1—H12a_1	44.77
Cu1_2^ii—Cu1_1—C1_1	133.98 (7)	N3_2^v—C12_1—H12b_1	124.96
O1_1—Cu1_1—O1_2^ii	83.97 (9)	N3_2^v—C12_1—H12c_1	64.71
O1_1—Cu1_1—N4_1	103.45 (8)	C11_1—C12_1—H12a_1	109.47
O1_1—Cu1_1—C2_1	155.61 (9)	C11_1—C12_1—H12b_1	109.47
O1_1—Cu1_1—H3a_2^i	157.36	C11_1—C12_1—H12c_1	109.47
O1_1—Cu1_1—C1_1	116.78 (9)	H12a_1—C12_1—H12b_1	109.47
O1_2^ii—Cu1_1—N4_1	71.31 (10)	H12a_1—C12_1—H12c_1	109.47
O1_2^ii—Cu1_1—C2_1	114.09 (11)	H12b_1—C12_1—H12c_1	109.47
O1_2^ii—Cu1_1—H3a_2^i	99.23	N1_1^vi—C12_2—N2_1^vi	141.4 (9)
O1_2^ii—Cu1_1—C1_1	128.41 (11)	N1_1^vi—C12_2—N3_1^vi	122.8 (3)
N4_1—Cu1_1—C2_1	98.08 (9)	N1_1^vi—C12_2—C11_2	42.08 (18)
N4_1—Cu1_1—H3a_2^i	57.49	N1_1^vi—C12_2—H12a_2	83.35
N4_1—Cu1_1—C1_1	135.58 (10)	N1_1^vi—C12_2—H12b_2	88.93
C2_1—Cu1_1—H3a_2^i	40.62	N1_1^vi—C12_2—H12c_2	151.25
C2_1—Cu1_1—C1_1	39.27 (10)	N2_1^vi—C12_2—N3_1^vi	84.3 (8)
H3a_2^i—Cu1_1—C1_1	78.8	N2_1^vi—C12_2—C11_2	145.1 (9)
Cu1_1^iv—Cu1_2—Cu1_1^iii	124.865 (17)	N2_1^vi—C12_2—H12a_2	105.08
Cu1_1^iv—Cu1_2—O1_1^iii	170.37 (7)	N2_1^vi—C12_2—H12b_2	52.57
Cu1_1^iv—Cu1_2—O1_2	91.77 (6)	N2_1^vi—C12_2—H12c_2	61.8
Cu1_1^iv—Cu1_2—N4_2	101.46 (6)	N3_1^vi—C12_2—C11_2	124.3 (2)
Cu1_1^iv—Cu1_2—C2_2	72.64 (8)	N3_1^vi—C12_2—H12a_2	44.77
Cu1_1^iv—Cu1_2—H3a_1^iv	81.44	N3_1^vi—C12_2—H12b_2	124.96
Cu1_1^iv—Cu1_2—C1_2	61.20 (8)	N3_1^vi—C12_2—H12c_2	64.71
Cu1_1^iii—Cu1_2—O1_1^iii	50.44 (7)	C11_2—C12_2—H12a_2	109.47
Cu1_1^iii—Cu1_2—O1_2	33.54 (6)	C11_2—C12_2—H12b_2	109.47
Cu1_1^iii—Cu1_2—N4_2	90.13 (6)	C11_2—C12_2—H12c_2	109.47
Cu1_1^iii—Cu1_2—C2_2	158.88 (8)	H12a_2—C12_2—H12b_2	109.47
Cu1_1^iii—Cu1_2—H3a_1^iv	143.57	H12a_2—C12_2—H12c_2	109.47
Cu1_1^iii—Cu1_2—C1_2	133.98 (7)	H12b_2—C12_2—H12c_2	109.47
O1_1^iii—Cu1_2—O1_2	83.97 (9)	N3_2^v—H12a_1—C12_1	85.75
O1_1^iii—Cu1_2—N4_2	71.31 (10)	N3_1^vi—H12a_2—C12_2	85.75
O1_1^iii—Cu1_2—C2_2	114.09 (11)	N2_2^v—H12b_1—C12_1	15.29
O1_1^iii—Cu1_2—H3a_1^iv	99.23	N2_1^vi—H12b_2—C12_2	15.29
O1_1^iii—Cu1_2—C1_2	128.41 (11)	N2_2^v—H12c_1—C12_1	16.17
O1_2—Cu1_2—N4_2	103.45 (8)	N2_1^vi—H12c_2—C12_2	16.17
O1_2—Cu1_2—C2_2	155.61 (9)	S1_1—C5_1—N1_1	123.9 (2)
O1_2—Cu1_2—H3a_1^iv	157.36	S1_1—C5_1—N4_1	128.5 (2)
O1_2—Cu1_2—C1_2	116.78 (9)	N1_1—C5_1—N4_1	107.6 (2)
N4_2—Cu1_2—C2_2	98.08 (9)	S1_2—C5_2—N1_2	123.9 (2)
N4_2—Cu1_2—H3a_1^iv	57.49	S1_2—C5_2—N4_2	128.5 (2)
N4_2—Cu1_2—C1_2	135.58 (10)	N1_2—C5_2—N4_2	107.6 (2)
C2_2—Cu1_2—H3a_1^iv	40.62	C8_1—C9_1—C8_2^i	48.97 (16)
C2_2—Cu1_2—C1_2	39.27 (10)	C8_1—C9_1—C9_2^i	112.6 (19)
H3a_1^iv—Cu1_2—C1_2	78.8	C8_1—C9_1—H9a_1	109.47
S1_2^i—S1_1—C5_1	116.97 (12)	C8_1—C9_1—H9a_2^i	68.35
S1_2^i—S1_1—C3_2^i	83.54 (12)	C8_1—C9_1—H9b_1	109.47
C5_1—S1_1—C3_2^i	93.75 (13)	C8_1—C9_1—H9b_2^i	140.22
S1_1^iv—S1_2—C5_2	116.97 (12)	C8_1—C9_1—H9c_1	109.47
S1_1^iv—S1_2—C3_1^iv	83.54 (12)	C8_1—C9_1—H9c_2^i	110.11
C5_2—S1_2—C3_1^iv	93.75 (13)	C8_2^i—C9_1—C9_2^i	63.6 (18)
Cu1_1—O1_1—Cu1_2^ii	96.03 (10)	C8_2^i—C9_1—H9a_1	64.59
Cu1_1—O1_1—O3_2^i	75.67 (12)	C8_2^i—C9_1—H9a_2^i	112.2
Cu1_1—O1_1—N5_1	109.80 (15)	C8_2^i—C9_1—H9b_1	142.83
Cu1_2^ii—O1_1—O3_2^i	115.74 (16)	C8_2^i—C9_1—H9b_2^i	102.5
Cu1_2^ii—O1_1—N5_1	132.76 (17)	C8_2^i—C9_1—H9c_1	106.78
O3_2^i—O1_1—N5_1	41.91 (14)	C8_2^i—C9_1—H9c_2^i	106
Cu1_1^iii—O1_2—Cu1_2	96.03 (10)	C9_2^i—C9_1—H9a_1	22.92
Cu1_1^iii—O1_2—O3_1^iv	115.74 (16)	C9_2^i—C9_1—H9a_2^i	154.25
Cu1_1^iii—O1_2—N5_2	132.76 (17)	C9_2^i—C9_1—H9b_1	125.4
Cu1_2—O1_2—O3_1^iv	75.67 (12)	C9_2^i—C9_1—H9b_2^i	49.63
Cu1_2—O1_2—N5_2	109.80 (15)	C9_2^i—C9_1—H9c_1	87.56
O3_1^iv—O1_2—N5_2	41.91 (14)	C9_2^i—C9_1—H9c_2^i	85.93
N2_1—N1_1—C11_2^v	93.1 (2)	H9a_1—C9_1—H9a_2^i	131.33
N2_1—N1_1—C6_1	120.9 (2)	H9a_1—C9_1—H9b_1	109.47
N2_1—N1_1—C12_2^v	7.34 (18)	H9a_1—C9_1—H9b_2^i	38.4
N2_1—N1_1—C5_1	108.7 (2)	H9a_1—C9_1—H9c_1	109.47
C11_2^v—N1_1—C6_1	84.0 (2)	H9a_1—C9_1—H9c_2^i	107.85
C11_2^v—N1_1—C12_2^v	88.8 (3)	H9a_2^i—C9_1—H9b_1	41.83
C11_2^v—N1_1—C5_1	96.7 (3)	H9a_2^i—C9_1—H9b_2^i	112
C6_1—N1_1—C12_2^v	126.4 (2)	H9a_2^i—C9_1—H9c_1	116.99
C6_1—N1_1—C5_1	130.3 (2)	H9a_2^i—C9_1—H9c_2^i	118.61
C12_2^v—N1_1—C5_1	103.3 (2)	H9b_1—C9_1—H9b_2^i	75.77
N2_2—N1_2—C11_1^vi	93.1 (2)	H9b_1—C9_1—H9c_1	109.47
N2_2—N1_2—C6_2	120.9 (2)	H9b_1—C9_1—H9c_2^i	110.45
N2_2—N1_2—C12_1^vi	7.34 (18)	H9b_2^i—C9_1—H9c_1	105.13
N2_2—N1_2—C5_2	108.7 (2)	H9b_2^i—C9_1—H9c_2^i	104.01
C11_1^vi—N1_2—C6_2	84.0 (2)	H9c_1—C9_1—H9c_2^i	1.64
C11_1^vi—N1_2—C12_1^vi	88.8 (3)	C8_1^iv—C9_2—C8_2	48.97 (16)
C11_1^vi—N1_2—C5_2	96.7 (3)	C8_1^iv—C9_2—C9_1^iv	63.6 (18)
C6_2—N1_2—C12_1^vi	126.4 (2)	C8_1^iv—C9_2—H9a_1^iv	112.2
C6_2—N1_2—C5_2	130.3 (2)	C8_1^iv—C9_2—H9a_2	64.59
C12_1^vi—N1_2—C5_2	103.3 (2)	C8_1^iv—C9_2—H9b_1^iv	102.5
Cu1_1—N4_1—N3_1	124.52 (17)	C8_1^iv—C9_2—H9b_2	142.83
Cu1_1—N4_1—C5_1	127.94 (18)	C8_1^iv—C9_2—H9c_1^iv	106
N3_1—N4_1—C5_1	107.0 (2)	C8_1^iv—C9_2—H9c_2	106.78
Cu1_2—N4_2—N3_2	124.52 (17)	C8_2—C9_2—C9_1^iv	112.6 (19)
Cu1_2—N4_2—C5_2	127.94 (18)	C8_2—C9_2—H9a_1^iv	68.35
N3_2—N4_2—C5_2	107.0 (2)	C8_2—C9_2—H9a_2	109.47
N1_1—N2_1—N3_1	106.5 (2)	C8_2—C9_2—H9b_1^iv	140.22
N1_1—N2_1—C12_2^v	31.3 (7)	C8_2—C9_2—H9b_2	109.47
N1_1—N2_1—H12b_2^v	80.98	C8_2—C9_2—H9c_1^iv	110.11
N1_1—N2_1—H12c_2^v	130.29	C8_2—C9_2—H9c_2	109.47
N3_1—N2_1—C12_2^v	83.2 (8)	C9_1^iv—C9_2—H9a_1^iv	154.25
N3_1—N2_1—H12b_2^v	141.39	C9_1^iv—C9_2—H9a_2	22.92
N3_1—N2_1—H12c_2^v	66.62	C9_1^iv—C9_2—H9b_1^iv	49.63
C12_2^v—N2_1—H12b_2^v	112.14	C9_1^iv—C9_2—H9b_2	125.4
C12_2^v—N2_1—H12c_2^v	102.03	C9_1^iv—C9_2—H9c_1^iv	85.93
H12b_2^v—N2_1—H12c_2^v	136.45	C9_1^iv—C9_2—H9c_2	87.56
N1_2—N2_2—N3_2	106.5 (2)	H9a_1^iv—C9_2—H9a_2	131.33
N1_2—N2_2—C12_1^vi	31.3 (7)	H9a_1^iv—C9_2—H9b_1^iv	112
N1_2—N2_2—H12b_1^vi	80.98	H9a_1^iv—C9_2—H9b_2	41.83
N1_2—N2_2—H12c_1^vi	130.29	H9a_1^iv—C9_2—H9c_1^iv	118.61
N3_2—N2_2—C12_1^vi	83.2 (8)	H9a_1^iv—C9_2—H9c_2	116.99
N3_2—N2_2—H12b_1^vi	141.39	H9a_2—C9_2—H9b_1^iv	38.4
N3_2—N2_2—H12c_1^vi	66.62	H9a_2—C9_2—H9b_2	109.47
C12_1^vi—N2_2—H12b_1^vi	112.14	H9a_2—C9_2—H9c_1^iv	107.85
C12_1^vi—N2_2—H12c_1^vi	102.03	H9a_2—C9_2—H9c_2	109.47
H12b_1^vi—N2_2—H12c_1^vi	136.45	H9b_1^iv—C9_2—H9b_2	75.77
O1_2^i—O3_1—O3_2^i	123.1 (2)	H9b_1^iv—C9_2—H9c_1^iv	104.01
O1_2^i—O3_1—N5_1	89.01 (18)	H9b_1^iv—C9_2—H9c_2	105.13
O1_2^i—O3_1—N5_2^i	67.39 (19)	H9b_2—C9_2—H9c_1^iv	110.45
O3_2^i—O3_1—N5_1	43.89 (15)	H9b_2—C9_2—H9c_2	109.47
O3_2^i—O3_1—N5_2^i	71.2 (2)	H9c_1^iv—C9_2—H9c_2	1.64
N5_1—O3_1—N5_2^i	27.30 (17)	C9_1—H9a_1—C9_2^i	2.83
O1_1^iv—O3_2—O3_1^iv	123.1 (2)	C9_1—H9a_1—H9b_2^i	76.33
O1_1^iv—O3_2—N5_1^iv	67.39 (19)	C9_2^i—H9a_1—H9b_2^i	77.22
O1_1^iv—O3_2—N5_2	89.01 (18)	C9_1^iv—H9a_2—C9_2	2.83
O3_1^iv—O3_2—N5_1^iv	71.2 (2)	C9_1^iv—H9a_2—H9b_1^iv	77.22
O3_1^iv—O3_2—N5_2	43.89 (15)	C9_2—H9a_2—H9b_1^iv	76.33
N5_1^iv—O3_2—N5_2	27.30 (17)	C9_1—H9b_1—C9_2^i	4.97
O1_1—N5_1—O3_1	121.0 (2)	C9_1—H9b_1—H9a_2^i	60.96
O1_1—N5_1—O3_2^i	70.7 (2)	C9_2^i—H9b_1—H9a_2^i	65.27
O1_1—N5_1—N5_2^i	142.3 (4)	C9_1^iv—H9b_2—C9_2	4.97
O3_1—N5_1—O3_2^i	64.9 (2)	C9_1^iv—H9b_2—H9a_1^iv	65.27
O3_1—N5_1—N5_2^i	43.9 (3)	C9_2—H9b_2—H9a_1^iv	60.96
O3_2^i—N5_1—N5_2^i	108.8 (4)	C9_1—H9c_1—C9_2^i	6.51
O1_2—N5_2—O3_1^iv	70.7 (2)	C9_1—H9c_1—H9c_2^i	92.44
O1_2—N5_2—O3_2	121.0 (2)	C9_2^i—H9c_1—H9c_2^i	85.93
O1_2—N5_2—N5_1^iv	142.3 (4)	C9_1^iv—H9c_2—C9_2	6.51
O3_1^iv—N5_2—O3_2	64.9 (2)	C9_1^iv—H9c_2—H9c_1^iv	85.93
O3_1^iv—N5_2—N5_1^iv	108.8 (4)	C9_2—H9c_2—H9c_1^iv	92.44
O3_2—N5_2—N5_1^iv	43.9 (3)	Cu1_1—C2_1—C2_2^i	107.4 (2)
N4_1—N3_1—N2_1	110.2 (2)	Cu1_1—C2_1—H2_1	92.69
N4_1—N3_1—C12_2^v	98.5 (2)	Cu1_1—C2_1—C3_1	106.65 (17)
N4_1—N3_1—H12a_2^v	62.73	Cu1_1—C2_1—C3_2^i	101.7 (2)
N2_1—N3_1—C12_2^v	12.45 (17)	Cu1_1—C2_1—C1_1	70.64 (16)
N2_1—N3_1—H12a_2^v	56.14	C2_2^i—C2_1—H2_1	159.36
C12_2^v—N3_1—H12a_2^v	49.48	C2_2^i—C2_1—C3_1	51.56 (18)
N4_2—N3_2—N2_2	110.2 (2)	C2_2^i—C2_1—C3_2^i	74.6 (2)
N4_2—N3_2—C12_1^vi	98.5 (2)	C2_2^i—C2_1—C1_1	74.1 (2)
N4_2—N3_2—H12a_1^vi	62.73	H2_1—C2_1—C3_1	118.62
N2_2—N3_2—C12_1^vi	12.45 (17)	H2_1—C2_1—C3_2^i	96.96
N2_2—N3_2—H12a_1^vi	56.14	H2_1—C2_1—C1_1	118.62
C12_1^vi—N3_2—H12a_1^vi	49.48	C3_1—C2_1—C3_2^i	23.09 (18)
H7_1—C7_1—C6_1	120.39	C3_1—C2_1—C1_1	122.8 (2)
H7_1—C7_1—C8_1	120.39	C3_2^i—C2_1—C1_1	143.5 (3)
C6_1—C7_1—C8_1	119.2 (2)	Cu1_2—C2_2—C2_1^iv	107.4 (2)
H7_2—C7_2—C6_2	120.39	Cu1_2—C2_2—H2_2	92.69
H7_2—C7_2—C8_2	120.39	Cu1_2—C2_2—C3_1^iv	101.7 (2)
C6_2—C7_2—C8_2	119.2 (2)	Cu1_2—C2_2—C3_2	106.65 (17)
N1_2^v—C11_1—C13_1	94.9 (3)	Cu1_2—C2_2—C1_2	70.64 (16)
N1_2^v—C11_1—C10_1	124.6 (3)	C2_1^iv—C2_2—H2_2	159.36
N1_2^v—C11_1—C12_1	49.1 (2)	C2_1^iv—C2_2—C3_1^iv	74.6 (2)
C13_1—C11_1—C10_1	118.9 (2)	C2_1^iv—C2_2—C3_2	51.56 (18)
C13_1—C11_1—C12_1	120.8 (2)	C2_1^iv—C2_2—C1_2	74.1 (2)
C10_1—C11_1—C12_1	120.2 (2)	H2_2—C2_2—C3_1^iv	96.96
N1_1^vi—C11_2—C13_2	94.9 (3)	H2_2—C2_2—C3_2	118.62
N1_1^vi—C11_2—C10_2	124.6 (3)	H2_2—C2_2—C1_2	118.62
N1_1^vi—C11_2—C12_2	49.1 (2)	C3_1^iv—C2_2—C3_2	23.09 (18)
C13_2—C11_2—C10_2	118.9 (2)	C3_1^iv—C2_2—C1_2	143.5 (3)
C13_2—C11_2—C12_2	120.8 (2)	C3_2—C2_2—C1_2	122.8 (2)
C10_2—C11_2—C12_2	120.2 (2)	S1_2^i—C3_1—C2_1	147.8 (2)
C11_1—C13_1—C13_2^v	125.7 (3)	S1_2^i—C3_1—C2_2^i	157.8 (3)
C11_1—C13_1—H13_1	120.68	S1_2^i—C3_1—C3_2^i	96.5 (4)
C11_1—C13_1—C6_1	118.6 (2)	S1_2^i—C3_1—H3a_1	88.34
C11_1—C13_1—C6_2^v	88.3 (3)	S1_2^i—C3_1—H3b_1	91.53
C13_2^v—C13_1—H13_1	97.25	C2_1—C3_1—C2_2^i	53.79 (19)
C13_2^v—C13_1—C6_1	44.59 (19)	C2_1—C3_1—C3_2^i	51.6 (3)
C13_2^v—C13_1—C6_2^v	84.1 (3)	C2_1—C3_1—H3a_1	109.47
H13_1—C13_1—C6_1	120.68	C2_1—C3_1—H3b_1	109.47
H13_1—C13_1—C6_2^v	54.36	C2_2^i—C3_1—C3_2^i	105.3 (4)
C6_1—C13_1—C6_2^v	128.7 (3)	C2_2^i—C3_1—H3a_1	73.99
C11_2—C13_2—C13_1^vi	125.7 (3)	C2_2^i—C3_1—H3b_1	79.64
C11_2—C13_2—H13_2	120.68	C3_2^i—C3_1—H3a_1	131.77
C11_2—C13_2—C6_1^vi	88.3 (3)	C3_2^i—C3_1—H3b_1	124.96
C11_2—C13_2—C6_2	118.6 (2)	H3a_1—C3_1—H3b_1	102.73
C13_1^vi—C13_2—H13_2	97.25	S1_1^iv—C3_2—C2_1^iv	157.8 (3)
C13_1^vi—C13_2—C6_1^vi	84.1 (3)	S1_1^iv—C3_2—C2_2	147.8 (2)
C13_1^vi—C13_2—C6_2	44.59 (19)	S1_1^iv—C3_2—C3_1^iv	96.5 (4)
H13_2—C13_2—C6_1^vi	54.36	S1_1^iv—C3_2—H3a_2	88.34
H13_2—C13_2—C6_2	120.68	S1_1^iv—C3_2—H3b_2	91.53
C6_1^vi—C13_2—C6_2	128.7 (3)	C2_1^iv—C3_2—C2_2	53.79 (19)
C13_1—H13_1—C6_2^v	64.25	C2_1^iv—C3_2—C3_1^iv	105.3 (4)
C13_2—H13_2—C6_1^vi	64.25	C2_1^iv—C3_2—H3a_2	73.99
N1_1—C6_1—C7_1	118.2 (2)	C2_1^iv—C3_2—H3b_2	79.64
N1_1—C6_1—C13_1	119.0 (2)	C2_2—C3_2—C3_1^iv	51.6 (3)
N1_1—C6_1—C13_2^v	92.8 (2)	C2_2—C3_2—H3a_2	109.47
N1_1—C6_1—H13_2^v	126.83	C2_2—C3_2—H3b_2	109.47
C7_1—C6_1—C13_1	122.7 (2)	C3_1^iv—C3_2—H3a_2	131.77
C7_1—C6_1—C13_2^v	126.3 (3)	C3_1^iv—C3_2—H3b_2	124.96
C7_1—C6_1—H13_2^v	64.91	H3a_2—C3_2—H3b_2	102.73
C13_1—C6_1—C13_2^v	51.3 (2)	Cu1_2^i—H3a_1—C3_1	131.23
C13_1—C6_1—H13_2^v	81.87	Cu1_1^iv—H3a_2—C3_2	131.23
C13_2^v—C6_1—H13_2^v	61.39	Cu1_1—C1_1—C2_1	70.09 (16)
N1_2—C6_2—C7_2	118.2 (2)	Cu1_1—C1_1—C1_2^i	118.8 (5)
N1_2—C6_2—C13_1^vi	92.8 (2)	Cu1_1—C1_1—H1a_1	114.74
N1_2—C6_2—C13_2	119.0 (2)	Cu1_1—C1_1—H1a_2^i	60.27
N1_2—C6_2—H13_1^vi	126.83	Cu1_1—C1_1—H1b_1	85.52
C7_2—C6_2—C13_1^vi	126.3 (3)	C2_1—C1_1—C1_2^i	105.9 (4)
C7_2—C6_2—C13_2	122.7 (2)	C2_1—C1_1—H1a_1	120
C7_2—C6_2—H13_1^vi	64.91	C2_1—C1_1—H1a_2^i	103.72
C13_1^vi—C6_2—C13_2	51.3 (2)	C2_1—C1_1—H1b_1	120
C13_1^vi—C6_2—H13_1^vi	61.39	C1_2^i—C1_1—H1a_1	15.72
C13_2—C6_2—H13_1^vi	81.87	C1_2^i—C1_1—H1a_2^i	147.39
C7_1—C8_1—C8_2^i	100.2 (2)	C1_2^i—C1_1—H1b_1	133.46
C7_1—C8_1—C10_1	118.3 (2)	H1a_1—C1_1—H1a_2^i	131.67
C7_1—C8_1—C9_1	120.7 (2)	H1a_1—C1_1—H1b_1	120
C7_1—C8_1—C9_2^i	120.5 (2)	H1a_2^i—C1_1—H1b_1	25.59
C8_2^i—C8_1—C10_1	101.1 (2)	Cu1_2—C1_2—C2_2	70.09 (16)
C8_2^i—C8_1—C9_1	67.4 (2)	Cu1_2—C1_2—C1_1^iv	118.8 (5)
C8_2^i—C8_1—C9_2^i	63.6 (2)	Cu1_2—C1_2—H1a_1^iv	60.27
C10_1—C8_1—C9_1	121.0 (2)	Cu1_2—C1_2—H1a_2	114.74
C10_1—C8_1—C9_2^i	120.9 (2)	Cu1_2—C1_2—H1b_2	85.52
C9_1—C8_1—C9_2^i	3.78 (16)	C2_2—C1_2—C1_1^iv	105.9 (4)
C7_2—C8_2—C8_1^iv	100.2 (2)	C2_2—C1_2—H1a_1^iv	103.72
C7_2—C8_2—C10_2	118.3 (2)	C2_2—C1_2—H1a_2	120
C7_2—C8_2—C9_1^iv	120.5 (2)	C2_2—C1_2—H1b_2	120
C7_2—C8_2—C9_2	120.7 (2)	C1_1^iv—C1_2—H1a_1^iv	147.39
C8_1^iv—C8_2—C10_2	101.1 (2)	C1_1^iv—C1_2—H1a_2	15.72
C8_1^iv—C8_2—C9_1^iv	63.6 (2)	C1_1^iv—C1_2—H1b_2	133.46
C8_1^iv—C8_2—C9_2	67.4 (2)	H1a_1^iv—C1_2—H1a_2	131.67
C10_2—C8_2—C9_1^iv	120.9 (2)	H1a_1^iv—C1_2—H1b_2	25.59
C10_2—C8_2—C9_2	121.0 (2)	H1a_2—C1_2—H1b_2	120
C9_1^iv—C8_2—C9_2	3.78 (16)	C1_1—H1a_1—C1_2^i	16.9
C11_1—C10_1—C8_1	122.1 (2)	C1_1—H1a_1—H1b_2^i	125.71
C11_1—C10_1—H10_1	118.93	C1_2^i—H1a_1—H1b_2^i	132.76
C8_1—C10_1—H10_1	118.93	C1_1^iv—H1a_2—C1_2	16.9
C11_2—C10_2—C8_2	122.1 (2)	C1_1^iv—H1a_2—H1b_1^iv	132.76
C11_2—C10_2—H10_2	118.93	C1_2—H1a_2—H1b_1^iv	125.71
C8_2—C10_2—H10_2	118.93	C1_1—H1b_1—H1a_2^i	21.65
N1_2^v—C12_1—N2_2^v	141.4 (9)	C1_2—H1b_2—H1a_1^iv	21.65

Symmetry codes: (i) x+1, y, z; (ii) x+3/2, −y+1/2, −z+1; (iii) x−3/2, −y+1/2, −z+1; (iv) x−1, y, z; (v) x+3/2, −y+3/2, −z+1; (vi) x−3/2, −y+3/2, −z+1.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
C7_1—H7_1···O2_1^vii	0.95	2.48	3.364 (3)	154.24
C7_1—H7_1···O2_2^viii	0.95	2.33	3.224 (3)	156.41
C7_2—H7_2···O2_1^viii	0.95	2.33	3.224 (3)	156.41
C7_2—H7_2···O2_2^ix	0.95	2.48	3.364 (3)	154.24
C7_2^v—H13_1···C11_1	1.29	2.04	2.852 (4)	116.08
C7_2^v—H13_1···C11_2^v	1.29	2.16	2.794 (4)	105.46
C7_2^v—H13_1···C13_1	1.29	0.95	2.111 (4)	141.01
C7_2^v—H13_1···C13_2^v	1.29	1.53	2.426 (4)	118.78
C7_2^v—H13_1···C6_1	1.29	2.04	3.180 (4)	145.32
C13_1—H13_1···C7_2^v	0.95	1.29	2.111 (4)	141.01
C13_1—H13_1···C8_2^v	0.95	2.00	2.857 (4)	149.07
C13_1—H13_1···C10_2^v	0.95	2.32	2.866 (4)	115.66
C6_2^v—H13_1···C11_2^v	0.88	2.16	2.381 (4)	93.38
C6_2^v—H13_1···C8_2^v	0.88	2.00	2.383 (4)	104.91
C6_2^v—H13_1···C10_2^v	0.88	2.32	2.720 (4)	107.42
C7_1^vi—H13_2···C11_1^vi	1.29	2.16	2.794 (4)	105.46
C7_1^vi—H13_2···C11_2	1.29	2.04	2.852 (4)	116.08
C7_1^vi—H13_2···C13_1^vi	1.29	1.53	2.426 (4)	118.78
C7_1^vi—H13_2···C13_2	1.29	0.95	2.111 (4)	141.01
C7_1^vi—H13_2···C6_2	1.29	2.04	3.180 (4)	145.32
C13_2—H13_2···C7_1^vi	0.95	1.29	2.111 (4)	141.01
C13_2—H13_2···C8_1^vi	0.95	2.00	2.857 (4)	149.07
C13_2—H13_2···C10_1^vi	0.95	2.32	2.866 (4)	115.66
C6_1^vi—H13_2···C11_1^vi	0.88	2.16	2.381 (4)	93.38
C6_1^vi—H13_2···C8_1^vi	0.88	2.00	2.383 (4)	104.91
C6_1^vi—H13_2···C10_1^vi	0.88	2.32	2.720 (4)	107.42
C10_1—H10_1···N4_2^v	0.95	2.11	2.513 (3)	103.76
C10_2—H10_2···N4_1^vi	0.95	2.11	2.513 (3)	103.76
N4_2^v—H12a_1···N1_2^v	1.25	1.41	2.150 (3)	107.57
N4_2^v—H12a_1···N2_2^v	1.25	1.09	2.183 (3)	137.87
N4_2^v—H12a_1···C11_1	1.25	2.05	2.506 (3)	95.85
N4_2^v—H12a_1···C12_1	1.25	0.98	2.014 (4)	128.58
N2_2^v—H12a_1···N4_2^v	1.09	1.25	2.183 (3)	137.87
N2_2^v—H12a_1···C5_2^v	1.09	1.51	2.203 (4)	115.07
N3_2^v—H12a_1···N1_2^v	0.91	1.41	2.125 (3)	131.72
N3_2^v—H12a_1···C11_1	0.91	2.05	2.466 (4)	106.64
N3_2^v—H12a_1···C5_2^v	0.91	1.51	2.163 (3)	124.94
C12_1—H12a_1···N4_2^v	0.98	1.25	2.014 (4)	128.58
C12_1—H12a_1···C5_2^v	0.98	1.51	1.951 (4)	100.96
N4_1^vi—H12a_2···N1_1^vi	1.25	1.41	2.150 (3)	107.57
N4_1^vi—H12a_2···N2_1^vi	1.25	1.09	2.183 (3)	137.87
N4_1^vi—H12a_2···C11_2	1.25	2.05	2.506 (3)	95.85
N4_1^vi—H12a_2···C12_2	1.25	0.98	2.014 (4)	128.58
N2_1^vi—H12a_2···N4_1^vi	1.09	1.25	2.183 (3)	137.87
N2_1^vi—H12a_2···C5_1^vi	1.09	1.51	2.203 (4)	115.07
N3_1^vi—H12a_2···N1_1^vi	0.91	1.41	2.125 (3)	131.72
N3_1^vi—H12a_2···C11_2	0.91	2.05	2.466 (4)	106.64
N3_1^vi—H12a_2···C5_1^vi	0.91	1.51	2.163 (3)	124.94
C12_2—H12a_2···N4_1^vi	0.98	1.25	2.014 (4)	128.58
C12_2—H12a_2···C5_1^vi	0.98	1.51	1.951 (4)	100.96
N2_2^v—H12b_1···C7_2^v	0.84	2.24	2.937 (4)	139.93
N2_2^v—H12b_1···C6_2^v	0.84	2.11	2.443 (3)	103.31
C12_1—H12b_1···C7_2^v	0.98	2.24	2.925 (4)	125.60
N2_1^vi—H12b_2···C7_1^vi	0.84	2.24	2.937 (4)	139.93
N2_1^vi—H12b_2···C6_1^vi	0.84	2.11	2.443 (3)	103.31
C12_2—H12b_2···C7_1^vi	0.98	2.24	2.925 (4)	125.60
N3_2^v—H12c_1···C11_1	1.24	2.05	2.466 (4)	93.98
N3_1^vi—H12c_2···C11_2	1.24	2.05	2.466 (4)	93.98
C9_1—H9a_1···C7_2^i	0.98	2.19	2.554 (4)	100.28
C9_2^i—H9a_1···C7_2^i	0.88	2.19	2.516 (4)	101.36
C9_1^iv—H9a_2···C7_1^iv	0.88	2.19	2.516 (4)	101.36
C9_2—H9a_2···C7_1^iv	0.98	2.19	2.554 (4)	100.28
C9_1—H9c_1···O2_1^x	0.98	2.42	3.368 (3)	163.46
C9_1—H9c_1···O2_2^xi	0.98	2.42	3.377 (3)	165.15
C9_2^i—H9c_1···O2_1^x	0.98	2.42	3.377 (3)	165.62
C9_2^i—H9c_1···O2_2^xi	0.98	2.42	3.368 (3)	162.20
C9_1^iv—H9c_2···O2_1^xii	0.98	2.42	3.368 (3)	162.20
C9_1^iv—H9c_2···O2_2^x	0.98	2.42	3.377 (3)	165.62
C9_2—H9c_2···O2_1^xii	0.98	2.42	3.377 (3)	165.15
C9_2—H9c_2···O2_2^x	0.98	2.42	3.368 (3)	163.46
C2_1—H2_1···O2_2^ii	0.95	2.24	3.068 (3)	144.91
C2_2—H2_2···O2_1^iii	0.95	2.24	3.068 (3)	144.91
C2_2^i—H3a_1···S1_1	1.35	2.35	3.035 (3)	107.35
C2_2^i—H3a_1···S1_2^i	1.35	1.90	2.823 (3)	119.85
C2_2^i—H3a_1···O1_1^xiii	1.35	2.48	2.924 (3)	94.85
C2_2^i—H3a_1···N4_2^i	1.35	1.84	3.038 (3)	144.78
C2_2^i—H3a_1···C5_2^i	1.35	1.92	3.260 (4)	173.38
C3_1—H3a_1···Cu1_2^i	0.99	1.81	2.570 (3)	131.23
C3_1—H3a_1···O1_1^xiii	0.99	2.48	3.412 (3)	155.69
C3_1—H3a_1···N4_2^i	0.99	1.84	2.736 (3)	149.14
C3_1—H3a_1···C5_2^i	0.99	1.92	2.473 (4)	112.45
C2_1^iv—H3a_2···S1_1^iv	1.35	1.90	2.823 (3)	119.85
C2_1^iv—H3a_2···S1_2	1.35	2.35	3.035 (3)	107.35
C2_1^iv—H3a_2···O1_2^xiv	1.35	2.48	2.924 (3)	94.85
C2_1^iv—H3a_2···N4_1^iv	1.35	1.84	3.038 (3)	144.78
C2_1^iv—H3a_2···C5_1^iv	1.35	1.92	3.260 (4)	173.38
C3_2—H3a_2···Cu1_1^iv	0.99	1.81	2.570 (3)	131.23
C3_2—H3a_2···O1_2^xiv	0.99	2.48	3.412 (3)	155.69
C3_2—H3a_2···N4_1^iv	0.99	1.84	2.736 (3)	149.14
C3_2—H3a_2···C5_1^iv	0.99	1.92	2.473 (4)	112.45
C1_1—H1a_1···Cu1_2^i	0.95	1.84	2.322 (3)	108.26
C1_2^i—H1a_1···Cu1_2^i	0.48	1.84	2.031 (3)	106.72
C1_1^iv—H1a_2···Cu1_1^iv	0.48	1.84	2.031 (3)	106.72
C1_2—H1a_2···Cu1_1^iv	0.95	1.84	2.322 (3)	108.26
C1_1—H1b_1···N3_2^ii	0.95	2.42	3.206 (4)	139.61
C1_2^i—H1b_1···N3_2^ii	1.35	2.42	3.478 (4)	131.97
C1_1^iv—H1b_2···N3_1^iii	1.35	2.42	3.478 (4)	131.97
C1_2—H1b_2···N3_1^iii	0.95	2.42	3.206 (4)	139.61

Symmetry codes: (i) x+1, y, z; (ii) x+3/2, −y+1/2, −z+1; (iii) x−3/2, −y+1/2, −z+1; (iv) x−1, y, z; (v) x+3/2, −y+3/2, −z+1; (vi) x−3/2, −y+3/2, −z+1; (vii) −x+1, y+1/2, −z+3/2; (viii) −x, y+1/2, −z+3/2; (ix) −x−1, y+1/2, −z+3/2; (x) x, y+1, z; (xi) x+1, y+1, z; (xii) x−1, y+1, z; (xiii) x−1/2, −y+1/2, −z+1; (xiv) x+1/2, −y+1/2, −z+1.