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Schiff bases are considered `versatile ligands' in coordination chemistry. The design of polynuclear complexes has become of inter­est due to their facile pre­parations and varied synthetic, structural and magnetic properties. The reaction of the `ligand complex' [CuL] {H2L is 2,2′-[propane-1,3-diylbis(nitrilo­methanylyl­idene)]diphenol} with Ni(OAc)2·4H2O (OAc is acetate) in the presence of dicyanamide (dca) leads to the formation of bis­(dicyanamido-1κN1)bis­(dimethyl sulfoxide)-2κO,3κO-bis­{μ-2,2′-[propane-1,3-diylbis(nitrilo­methan­yl­yl­idene)]diphenolato}-1:2κ6O,O′:O,N,N′,O′;1:3κ6O,O′:O,N,N′,O′-di­cop­per(II)nickel(II), [Cu2Ni(C17H16N2O2)2(C2N3)2(C2H6OS)2]. The complex shows strong absorption bands in the frequency region 2155–2269 cm−1, which clearly proves the presence of terminal bonding dca groups. A single-crystal X-ray study revealed that two [CuL] units coordinate to an NiII atom through the phenolate O atoms, with double phenolate bridges between CuII and NiII atoms. Two terminal dca groups complete the distorted octa­hedral geometry around the central NiII atom. According to differential thermal analysis–thermogravimetric analysis (DTA–TGA), the title complex is stable up to 423 K and thermal decomposition starts with the release of two coordinated dimethyl sulfoxide mol­ecules. Free H2L exhibits photoluminescence properties originating from intra­ligand (π–π*) transitions and fluorescence quenching is observed on complexation of H2L with CuII.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S205322961600944X/lf3035sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S205322961600944X/lf3035Isup2.hkl
Contains datablock I

CCDC reference: 933082

Computing details top

Data collection: APEX2 (Bruker, 2012); cell refinement: APEX2 (Bruker 2012); data reduction: SAINT (Bruker, 2009); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: Mercury (Macrae et al., 2008); software used to prepare material for publication: PLATON (Spek, 2009) and SHELXTL (Bruker, 2001).

Bis(dicyanamido-1κN1)bis(dimethyl sulfoxide)-2κO,3κO-bis{µ-2,2'-[propane-1,3-diylbis(nitrilomethanylylidene)]diphenolato}-1:2κ6O,O':O,N,N',O';1:3κ6O,O':O,N,N',O'-dicopper(II)nickel(II) top
Crystal data top
[Cu2Ni(C2N3)2(C17H16N2O2)2(C2H6OS)2]F(000) = 2128
Mr = 1034.78Dx = 1.572 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
a = 19.196 (3) ÅCell parameters from 121 reflections
b = 10.2943 (15) Åθ = 4.7–24.2°
c = 22.347 (3) ŵ = 1.55 mm1
β = 97.998 (7)°T = 150 K
V = 4373.0 (11) Å3Block, green
Z = 40.20 × 0.11 × 0.08 mm
Data collection top
Bruker APEXII QUAZAR three-circle
diffractometer
6279 reflections with I > 2σ(I)
Radiation source: microfocus sealed tube, ImuSRint = 0.044
Multilayer QUAZAR mirrors monochromatorθmax = 25.0°, θmin = 1.1°
φ and ω scansh = 2222
Absorption correction: multi-scan
(SADABS; Bruker, 2008)
k = 1212
Tmin = 0.79, Tmax = 0.89l = 2625
32278 measured reflections5 standard reflections every 20 reflections
7699 independent reflections intensity decay: 0.3%
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.031Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.074H-atom parameters constrained
S = 1.03 w = 1/[σ2(Fo2) + (0.0238P)2 + 4.3048P]
where P = (Fo2 + 2Fc2)/3
7699 reflections(Δ/σ)max = 0.001
602 parametersΔρmax = 0.57 e Å3
40 restraintsΔρmin = 0.45 e Å3
Special details top

Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes.

Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > 2sigma(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
C10.10590 (13)0.4573 (2)0.40246 (11)0.0213 (6)
C20.04229 (13)0.5053 (3)0.41814 (11)0.0256 (6)
C30.01803 (15)0.4260 (3)0.40909 (12)0.0340 (7)
H30.06110.45880.41930.041*
C40.01641 (16)0.3029 (3)0.38599 (13)0.0363 (7)
H40.05780.25130.37990.044*
C50.04683 (15)0.2549 (3)0.37158 (12)0.0308 (7)
H50.04870.16940.35590.037*
C60.10700 (14)0.3299 (2)0.37979 (11)0.0252 (6)
H60.14980.29490.370.03*
C70.03453 (14)0.6344 (3)0.44222 (12)0.0287 (6)
H70.0120.65920.44720.034*
C80.16391 (13)0.7694 (2)0.30434 (11)0.0199 (6)
C90.10097 (13)0.6983 (2)0.29776 (11)0.0240 (6)
H90.10240.60740.3050.029*
C100.03743 (14)0.7580 (3)0.28112 (12)0.0296 (6)
H100.00450.70790.27810.035*
C110.03287 (14)0.8905 (3)0.26847 (12)0.0313 (7)
H110.01150.93070.25680.038*
C120.09331 (14)0.9612 (3)0.27317 (12)0.0276 (6)
H120.09081.05140.26410.033*
C130.15952 (13)0.9038 (2)0.29116 (11)0.0215 (6)
C140.21941 (14)0.9897 (2)0.29556 (12)0.0251 (6)
H140.20941.07910.28830.03*
C150.39874 (13)0.5377 (2)0.32244 (11)0.0213 (6)
C160.39858 (15)0.4059 (3)0.30612 (12)0.0290 (6)
H160.35570.35830.30180.035*
C170.45961 (16)0.3449 (3)0.29633 (14)0.0362 (7)
H170.4580.25640.28430.043*
C180.52367 (16)0.4099 (3)0.30364 (14)0.0387 (7)
H180.56580.36620.29770.046*
C190.52461 (15)0.5389 (3)0.31960 (13)0.0331 (7)
H190.56830.58380.32540.04*
C200.46296 (13)0.6062 (2)0.32761 (12)0.0244 (6)
C210.46950 (14)0.7431 (3)0.34160 (12)0.0265 (6)
H210.51610.77450.35220.032*
C220.33935 (14)0.8242 (3)0.48574 (13)0.0307 (7)
C230.33655 (13)0.6935 (2)0.46546 (12)0.0233 (6)
C240.39924 (13)0.6227 (3)0.46971 (12)0.0286 (6)
H240.39810.53470.45680.034*
C250.46236 (15)0.6787 (3)0.49235 (14)0.0367 (7)
H250.50430.62890.49480.044*
C260.46572 (16)0.8078 (3)0.51190 (15)0.0451 (9)
H260.50960.84590.52750.054*
C270.40490 (16)0.8785 (3)0.50821 (15)0.0441 (8)
H270.40710.96650.52120.053*
C280.27848 (16)0.9063 (3)0.48315 (13)0.0333 (7)
H280.28780.99540.49190.04*
C290.44677 (15)0.9617 (3)0.35587 (14)0.0341 (7)
H29A0.47240.9920.3230.041*
H29B0.48070.95940.39350.041*
C300.38987 (15)1.0579 (3)0.36354 (13)0.0326 (7)
H30A0.41141.14450.37220.039*
H30B0.36691.03220.39880.039*
C310.33495 (14)1.0675 (3)0.30869 (13)0.0322 (7)
H31A0.30981.15140.30910.039*
H31B0.35791.06420.27170.039*
C320.16399 (16)0.9875 (3)0.47149 (14)0.0365 (7)
H32A0.17951.05890.44680.044*
H32B0.16641.01950.51350.044*
C330.08869 (16)0.9543 (3)0.44797 (14)0.0394 (8)
H33A0.05911.03210.45140.047*
H33B0.08540.93210.40460.047*
C340.06001 (15)0.8446 (3)0.48026 (13)0.0355 (7)
H34A0.07670.85160.52410.043*
H34B0.0080.84910.47440.043*
C350.32076 (14)0.3040 (2)0.44670 (12)0.0230 (6)
C360.35488 (14)0.2300 (3)0.54316 (15)0.0302 (7)
C370.18153 (14)0.3725 (3)0.24958 (13)0.0266 (6)
C380.12317 (17)0.3490 (3)0.15470 (16)0.0443 (8)
C390.19216 (16)0.3501 (3)0.54086 (14)0.0422 (8)
H39A0.14690.35540.55620.063*
H39B0.21710.27150.55650.063*
H39C0.18420.3470.49660.063*
C400.24759 (19)0.4632 (3)0.64390 (13)0.0522 (9)
H40A0.27390.53420.66590.078*
H40B0.27120.38050.65490.078*
H40C0.19980.46070.65450.078*
Cu10.319533 (16)0.78078 (3)0.31965 (15)0.02213 (9)
Cu20.182485 (16)0.69250 (3)0.45381 (14)0.02217 (9)
N10.42051 (11)0.8275 (2)0.34159 (10)0.0253 (5)
N20.28430 (11)0.95965 (19)0.30808 (10)0.0237 (5)
N30.21353 (12)0.8761 (2)0.47067 (10)0.0270 (5)
N40.08250 (12)0.7192 (2)0.45759 (10)0.0272 (5)
N50.29330 (11)0.3673 (2)0.40845 (10)0.0248 (5)
N60.35487 (15)0.2232 (2)0.48493 (12)0.0460 (7)
N70.35886 (14)0.2236 (3)0.59454 (13)0.0460 (7)
N80.21149 (12)0.4284 (2)0.28973 (10)0.0258 (5)
N90.14802 (15)0.2987 (2)0.20773 (13)0.0461 (7)
N100.09963 (17)0.3827 (4)0.10755 (14)0.0701 (10)
Ni10.25145 (16)0.52865 (3)0.364121 (14)0.01851 (9)
O10.22489 (9)0.71155 (15)0.32244 (8)0.0238 (4)
O20.33993 (8)0.59648 (16)0.33241 (8)0.0232 (4)
O30.27623 (9)0.64001 (16)0.44193 (8)0.0232 (4)
O40.16409 (9)0.52875 (16)0.40891 (7)0.0215 (4)
O50.19633 (11)0.60592 (19)0.55076 (8)0.0385 (5)
O60.31963 (10)0.76640 (19)0.21731 (9)0.0370 (5)
S10.24373 (4)0.48925 (7)0.56486 (3)0.03211 (17)
S30.29814 (10)0.70026 (17)0.15510 (8)0.0308 (6)0.406 (2)
C1A0.3262 (6)0.5372 (8)0.1710 (4)0.060 (3)0.406 (2)
H1A10.37770.53350.17660.091*0.406 (2)
H1A20.30730.4810.13730.091*0.406 (2)
H1A30.3090.50760.2080.091*0.406 (2)
C410.2065 (7)0.6704 (19)0.1575 (7)0.036 (3)0.406 (2)
H41A0.19930.64910.1990.054*0.406 (2)
H41B0.19070.59760.13080.054*0.406 (2)
H41C0.17930.74820.14410.054*0.406 (2)
S20.30059 (7)0.62484 (11)0.19631 (5)0.0317 (4)0.594 (2)
C2A0.3555 (5)0.6071 (9)0.1403 (4)0.116 (4)0.594 (2)
H2A10.34840.68050.11220.174*0.594 (2)
H2A20.34410.52590.11820.174*0.594 (2)
H2A30.40470.6050.15920.174*0.594 (2)
C420.2197 (6)0.6412 (16)0.1482 (6)0.100 (6)0.594 (2)
H42A0.18170.65590.17260.15*0.594 (2)
H42B0.21010.56160.12430.15*0.594 (2)
H42C0.22240.71510.12090.15*0.594 (2)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
C10.0195 (14)0.0265 (14)0.0168 (13)0.0009 (12)0.0012 (11)0.0050 (11)
C20.0198 (14)0.0350 (15)0.0219 (14)0.0017 (12)0.0028 (11)0.0042 (12)
C30.0231 (15)0.0489 (19)0.0305 (16)0.0025 (14)0.0055 (13)0.0048 (14)
C40.0265 (17)0.0456 (19)0.0363 (17)0.0148 (14)0.0028 (13)0.0042 (14)
C50.0393 (18)0.0280 (15)0.0246 (15)0.0118 (13)0.0026 (13)0.0029 (12)
C60.0260 (15)0.0251 (14)0.0246 (14)0.0031 (12)0.0038 (12)0.0029 (11)
C70.0190 (14)0.0408 (17)0.0265 (15)0.0088 (13)0.0041 (12)0.0040 (13)
C80.0197 (14)0.0225 (13)0.0177 (13)0.0026 (11)0.0030 (11)0.0002 (10)
C90.0226 (15)0.0230 (14)0.0257 (14)0.0003 (11)0.0016 (12)0.0024 (11)
C100.0205 (15)0.0380 (16)0.0286 (15)0.0013 (13)0.0024 (12)0.0008 (13)
C110.0224 (15)0.0358 (16)0.0337 (16)0.0101 (13)0.0035 (12)0.0018 (13)
C120.0318 (16)0.0229 (14)0.0276 (15)0.0067 (12)0.0024 (12)0.0028 (11)
C130.0239 (14)0.0204 (13)0.0209 (13)0.0045 (11)0.0051 (11)0.0011 (10)
C140.0321 (16)0.0150 (13)0.0291 (15)0.0035 (12)0.0083 (12)0.0022 (11)
C150.0215 (14)0.0191 (13)0.0236 (14)0.0033 (11)0.0043 (11)0.0031 (11)
C160.0294 (16)0.0215 (14)0.0384 (16)0.0017 (12)0.0132 (13)0.0013 (12)
C170.0423 (19)0.0216 (15)0.0493 (19)0.0046 (14)0.0230 (15)0.0012 (13)
C180.0333 (18)0.0354 (17)0.051 (2)0.0101 (14)0.0208 (15)0.0032 (14)
C190.0197 (15)0.0359 (16)0.0448 (18)0.0025 (13)0.0080 (13)0.0043 (14)
C200.0208 (14)0.0234 (14)0.0286 (14)0.0011 (12)0.0015 (11)0.0026 (11)
C210.0180 (14)0.0283 (15)0.0324 (16)0.0062 (12)0.0004 (12)0.0021 (12)
C220.0271 (16)0.0222 (14)0.0399 (17)0.0013 (12)0.0054 (13)0.0047 (12)
C230.0208 (14)0.0215 (13)0.0263 (14)0.0024 (11)0.0017 (12)0.0008 (11)
C240.0229 (15)0.0211 (14)0.0394 (16)0.0006 (12)0.0043 (13)0.0001 (12)
C250.0253 (16)0.0316 (16)0.0494 (19)0.0038 (13)0.0086 (14)0.0010 (14)
C260.0293 (18)0.0382 (18)0.061 (2)0.0077 (14)0.0158 (16)0.0075 (16)
C270.0382 (19)0.0260 (16)0.063 (2)0.0047 (14)0.0109 (16)0.0128 (15)
C280.0406 (19)0.0180 (14)0.0396 (17)0.0014 (13)0.0001 (14)0.0082 (12)
C290.0282 (16)0.0234 (14)0.0484 (18)0.0093 (13)0.0025 (14)0.0048 (13)
C300.0376 (17)0.0203 (14)0.0396 (17)0.0075 (13)0.0047 (14)0.0035 (12)
C310.0296 (16)0.0199 (14)0.0471 (18)0.0046 (12)0.0054 (14)0.0060 (13)
C320.0423 (18)0.0209 (14)0.0473 (18)0.0110 (13)0.0097 (15)0.0017 (13)
C330.047 (2)0.0355 (17)0.0376 (17)0.0216 (15)0.0133 (15)0.0055 (14)
C340.0309 (17)0.0378 (17)0.0396 (17)0.0132 (14)0.0108 (14)0.0033 (14)
C350.0213 (14)0.0159 (13)0.0325 (15)0.0001 (11)0.0057 (12)0.0057 (12)
C360.0233 (16)0.0221 (14)0.043 (2)0.0025 (12)0.0039 (14)0.0050 (13)
C370.0267 (15)0.0205 (13)0.0340 (16)0.0010 (12)0.0092 (13)0.0004 (13)
C380.0361 (19)0.056 (2)0.040 (2)0.0162 (16)0.0053 (16)0.0228 (17)
C390.0355 (18)0.0466 (19)0.0425 (19)0.0066 (15)0.0017 (15)0.0031 (15)
C400.070 (3)0.054 (2)0.0285 (17)0.0013 (19)0.0063 (17)0.0046 (15)
Cu10.01742 (18)0.01421 (16)0.03453 (19)0.00064 (13)0.00275 (14)0.00188 (13)
Cu20.01973 (18)0.01897 (16)0.02714 (18)0.00432 (13)0.00084 (14)0.00223 (13)
N10.0225 (12)0.0189 (11)0.0335 (13)0.0025 (10)0.0010 (10)0.0006 (10)
N20.0253 (13)0.0152 (11)0.0309 (12)0.0001 (10)0.0051 (10)0.0006 (9)
N30.0302 (14)0.0197 (11)0.0306 (13)0.0059 (10)0.0027 (10)0.0015 (10)
N40.0230 (13)0.0314 (13)0.0269 (12)0.0085 (11)0.0023 (10)0.0017 (10)
N50.0258 (12)0.0196 (11)0.0292 (12)0.0039 (10)0.0049 (10)0.0010 (10)
N60.0602 (19)0.0374 (15)0.0373 (16)0.0279 (14)0.0042 (14)0.0024 (12)
N70.0422 (17)0.0510 (17)0.0422 (17)0.0085 (13)0.0030 (13)0.0131 (13)
N80.0294 (13)0.0214 (11)0.0265 (12)0.0030 (10)0.0031 (11)0.0001 (10)
N90.0529 (18)0.0338 (15)0.0481 (17)0.0100 (13)0.0051 (14)0.0145 (13)
N100.061 (2)0.108 (3)0.0389 (18)0.026 (2)0.0037 (16)0.0156 (18)
Ni10.01730 (18)0.01430 (16)0.02367 (18)0.00009 (13)0.00191 (14)0.00033 (13)
O10.0162 (9)0.0170 (9)0.0378 (11)0.0002 (7)0.0024 (8)0.0060 (8)
O20.0163 (9)0.0156 (9)0.0382 (11)0.0016 (7)0.0058 (8)0.0030 (8)
O30.0176 (9)0.0190 (9)0.0320 (10)0.0005 (7)0.0002 (8)0.0042 (8)
O40.0170 (9)0.0211 (9)0.0262 (9)0.0003 (8)0.0022 (8)0.0028 (7)
O50.0459 (13)0.0411 (12)0.0274 (11)0.0190 (10)0.0011 (9)0.0001 (9)
O60.0328 (11)0.0361 (11)0.0403 (12)0.0010 (9)0.0009 (9)0.0129 (9)
S10.0316 (4)0.0358 (4)0.0284 (4)0.0080 (3)0.0024 (3)0.0065 (3)
S30.0358 (11)0.0340 (11)0.0237 (10)0.0007 (8)0.0078 (8)0.0002 (8)
C1A0.076 (7)0.051 (6)0.055 (6)0.027 (5)0.010 (5)0.010 (5)
C410.029 (5)0.051 (8)0.031 (5)0.018 (5)0.013 (4)0.006 (5)
S20.0454 (8)0.0249 (7)0.0244 (7)0.0048 (6)0.0030 (6)0.0023 (5)
C2A0.164 (9)0.081 (6)0.127 (7)0.040 (6)0.110 (7)0.063 (5)
C420.108 (10)0.070 (8)0.098 (10)0.036 (7)0.068 (8)0.020 (7)
Geometric parameters (Å, º) top
C1—O41.328 (3)C31—H31A0.99
C1—C21.406 (4)C31—H31B0.99
C1—C61.408 (4)C32—N31.491 (3)
C2—C31.408 (4)C32—C331.507 (4)
C2—C71.449 (4)C32—H32A0.99
C3—C41.370 (4)C32—H32B0.99
C3—H30.95C33—C341.487 (4)
C4—C51.389 (4)C33—H33A0.99
C4—H40.95C33—H33B0.99
C5—C61.380 (4)C34—N41.473 (3)
C5—H50.95C34—H34A0.99
C6—H60.95C34—H34B0.99
C7—N41.280 (3)C35—N51.143 (3)
C7—H70.95C35—N61.302 (3)
C8—O11.325 (3)C36—N71.142 (4)
C8—C91.402 (4)C36—N61.303 (4)
C8—C131.415 (3)C37—N81.150 (3)
C9—C101.370 (4)C37—N91.303 (4)
C9—H90.95C38—N101.141 (4)
C10—C111.393 (4)C38—N91.320 (4)
C10—H100.95C39—S11.781 (3)
C11—C121.361 (4)C39—H39A0.98
C11—H110.95C39—H39B0.98
C12—C131.409 (4)C39—H39C0.98
C12—H120.95C40—S11.778 (3)
C13—C141.443 (4)C40—H40A0.98
C14—N21.276 (3)C40—H40B0.98
C14—H140.95C40—H40C0.98
C15—O21.327 (3)Cu1—O11.9607 (17)
C15—C161.405 (4)Cu1—O21.9501 (16)
C15—C201.411 (4)Cu1—O62.292 (2)
C16—C171.373 (4)Cu1—N11.991 (2)
C16—H160.95Cu1—N21.966 (2)
C17—C181.389 (4)Cu2—O31.9323 (17)
C17—H170.95Cu2—O41.9683 (16)
C18—C191.375 (4)Cu2—O52.3234 (19)
C18—H180.95Cu2—N32.002 (2)
C19—C201.404 (4)Cu2—N41.952 (2)
C19—H190.95Ni1—O12.1307 (16)
C20—C211.446 (4)Ni1—O22.0517 (17)
C21—N11.280 (3)Ni1—O42.0692 (17)
C21—H210.95Ni1—O32.0818 (17)
C22—C271.404 (4)Ni1—N52.041 (2)
C22—C231.418 (4)Ni1—N82.015 (2)
C22—C281.437 (4)O5—S11.513 (2)
C23—O31.323 (3)O6—S31.551 (3)
C23—C241.399 (4)O6—S21.559 (2)
C24—C251.373 (4)S3—C1A1.783 (8)
C24—H240.95S3—C411.795 (12)
C25—C261.398 (4)C1A—H1A10.98
C25—H250.95C1A—H1A20.98
C26—C271.368 (4)C1A—H1A30.98
C26—H260.95C41—H41A0.98
C27—H270.95C41—H41B0.98
C28—N31.278 (3)C41—H41C0.98
C28—H280.95S2—C2A1.754 (7)
C29—N11.490 (3)S2—C421.771 (11)
C29—C301.502 (4)C2A—H2A10.98
C29—H29A0.99C2A—H2A20.98
C29—H29B0.99C2A—H2A30.98
C30—C311.505 (4)C42—H42A0.98
C30—H30A0.99C42—H42B0.98
C30—H30B0.99C42—H42C0.98
C31—N21.474 (3)
O4—C1—C2121.6 (2)C32—C33—H33B108.8
O4—C1—C6120.0 (2)H33A—C33—H33B107.7
C2—C1—C6118.3 (2)N4—C34—C33110.7 (2)
C1—C2—C3119.0 (3)N4—C34—H34A109.5
C1—C2—C7123.5 (2)C33—C34—H34A109.5
C3—C2—C7117.4 (3)N4—C34—H34B109.5
C4—C3—C2121.9 (3)C33—C34—H34B109.5
C4—C3—H3119.0H34A—C34—H34B108.1
C2—C3—H3119.0N5—C35—N6172.8 (3)
C3—C4—C5118.9 (3)N7—C36—N6172.6 (3)
C3—C4—H4120.6N8—C37—N9174.1 (3)
C5—C4—H4120.6N10—C38—N9174.5 (4)
C6—C5—C4120.8 (3)S1—C39—H39A109.5
C6—C5—H5119.6S1—C39—H39B109.5
C4—C5—H5119.6H39A—C39—H39B109.5
C5—C6—C1121.0 (3)S1—C39—H39C109.5
C5—C6—H6119.5H39A—C39—H39C109.5
C1—C6—H6119.5H39B—C39—H39C109.5
N4—C7—C2128.1 (3)S1—C40—H40A109.5
N4—C7—H7115.9S1—C40—H40B109.5
C2—C7—H7115.9H40A—C40—H40B109.5
O1—C8—C9120.6 (2)S1—C40—H40C109.5
O1—C8—C13121.8 (2)H40A—C40—H40C109.5
C9—C8—C13117.6 (2)H40B—C40—H40C109.5
C10—C9—C8121.1 (2)O2—Cu1—O179.04 (7)
C10—C9—H9119.5O2—Cu1—N2171.37 (8)
C8—C9—H9119.5O1—Cu1—N292.36 (8)
C9—C10—C11121.5 (3)O2—Cu1—N191.72 (8)
C9—C10—H10119.2O1—Cu1—N1162.67 (8)
C11—C10—H10119.2N2—Cu1—N196.40 (9)
C12—C11—C10118.6 (3)O2—Cu1—O693.16 (7)
C12—C11—H11120.7O1—Cu1—O697.91 (7)
C10—C11—H11120.7N2—Cu1—O688.70 (8)
C11—C12—C13121.6 (2)N1—Cu1—O697.20 (8)
C11—C12—H12119.2O3—Cu2—N4170.14 (8)
C13—C12—H12119.2O3—Cu2—O478.17 (7)
C12—C13—C8119.7 (2)N4—Cu2—O491.99 (8)
C12—C13—C14116.2 (2)O3—Cu2—N391.79 (8)
C8—C13—C14124.2 (2)N4—Cu2—N397.35 (9)
N2—C14—C13127.6 (2)O4—Cu2—N3158.78 (8)
N2—C14—H14116.2O3—Cu2—O591.89 (7)
C13—C14—H14116.2N4—Cu2—O589.95 (8)
O2—C15—C16120.9 (2)O4—Cu2—O597.81 (7)
O2—C15—C20120.8 (2)N3—Cu2—O5101.20 (8)
C16—C15—C20118.3 (2)C21—N1—C29113.7 (2)
C17—C16—C15120.8 (3)C21—N1—Cu1121.75 (18)
C17—C16—H16119.6C29—N1—Cu1124.43 (17)
C15—C16—H16119.6C14—N2—C31116.2 (2)
C16—C17—C18121.5 (3)C14—N2—Cu1124.27 (18)
C16—C17—H17119.3C31—N2—Cu1119.30 (17)
C18—C17—H17119.3C28—N3—C32114.5 (2)
C19—C18—C17118.4 (3)C28—N3—Cu2121.80 (18)
C19—C18—H18120.8C32—N3—Cu2123.68 (18)
C17—C18—H18120.8C7—N4—C34117.1 (2)
C18—C19—C20121.9 (3)C7—N4—Cu2124.56 (19)
C18—C19—H19119.0C34—N4—Cu2118.36 (18)
C20—C19—H19119.0C35—N5—Ni1159.4 (2)
C19—C20—C15119.0 (2)C35—N6—C36123.5 (3)
C19—C20—C21117.3 (2)C37—N8—Ni1172.3 (2)
C15—C20—C21123.6 (2)C37—N9—C38119.8 (3)
N1—C21—C20128.3 (2)N8—Ni1—N593.59 (9)
N1—C21—H21115.8N8—Ni1—O297.34 (8)
C20—C21—H21115.8N5—Ni1—O298.96 (8)
C27—C22—C23119.0 (3)N8—Ni1—O499.10 (8)
C27—C22—C28117.6 (2)N5—Ni1—O493.23 (8)
C23—C22—C28123.4 (2)O2—Ni1—O4158.83 (7)
O3—C23—C24120.5 (2)N8—Ni1—O3170.89 (8)
O3—C23—C22120.9 (2)N5—Ni1—O390.80 (8)
C24—C23—C22118.6 (2)O2—Ni1—O389.84 (7)
C25—C24—C23120.8 (3)O4—Ni1—O372.67 (7)
C25—C24—H24119.6N8—Ni1—O192.94 (8)
C23—C24—H24119.6N5—Ni1—O1170.24 (8)
C24—C25—C26120.9 (3)O2—Ni1—O173.00 (7)
C24—C25—H25119.5O4—Ni1—O192.88 (7)
C26—C25—H25119.5O3—Ni1—O183.77 (7)
C27—C26—C25119.0 (3)C8—O1—Cu1127.59 (15)
C27—C26—H26120.5C8—O1—Ni1132.67 (15)
C25—C26—H26120.5Cu1—O1—Ni199.71 (7)
C26—C27—C22121.6 (3)C15—O2—Cu1125.27 (15)
C26—C27—H27119.2C15—O2—Ni1131.87 (15)
C22—C27—H27119.2Cu1—O2—Ni1102.86 (7)
N3—C28—C22129.0 (2)C23—O3—Cu2127.53 (16)
N3—C28—H28115.5C23—O3—Ni1130.29 (16)
C22—C28—H28115.5Cu2—O3—Ni199.19 (7)
N1—C29—C30114.0 (2)C1—O4—Cu2128.17 (16)
N1—C29—H29A108.8C1—O4—Ni1132.31 (15)
C30—C29—H29A108.8Cu2—O4—Ni198.45 (7)
N1—C29—H29B108.8S1—O5—Cu2119.08 (11)
C30—C29—H29B108.8S3—O6—S245.41 (9)
H29A—C29—H29B107.7S3—O6—Cu1152.31 (14)
C29—C30—C31112.8 (2)S2—O6—Cu1109.15 (12)
C29—C30—H30A109.0O5—S1—C40105.50 (14)
C31—C30—H30A109.0O5—S1—C39106.42 (13)
C29—C30—H30B109.0C40—S1—C3997.04 (16)
C31—C30—H30B109.0O6—S3—C1A101.5 (3)
H30A—C30—H30B107.8O6—S3—C41100.8 (5)
N2—C31—C30110.2 (2)C1A—S3—C4195.9 (8)
N2—C31—H31A109.6O6—S2—C2A100.0 (3)
C30—C31—H31A109.6O6—S2—C42104.1 (5)
N2—C31—H31B109.6C2A—S2—C4298.0 (6)
C30—C31—H31B109.6S2—C2A—H2A1109.5
H31A—C31—H31B108.1S2—C2A—H2A2109.5
N3—C32—C33113.8 (2)H2A1—C2A—H2A2109.5
N3—C32—H32A108.8S2—C2A—H2A3109.5
C33—C32—H32A108.8H2A1—C2A—H2A3109.5
N3—C32—H32B108.8H2A2—C2A—H2A3109.5
C33—C32—H32B108.8S2—C42—H42A109.5
H32A—C32—H32B107.7S2—C42—H42B109.5
C34—C33—C32113.9 (2)H42A—C42—H42B109.5
C34—C33—H33A108.8S2—C42—H42C109.5
C32—C33—H33A108.8H42A—C42—H42C109.5
C34—C33—H33B108.8H42B—C42—H42C109.5
O4—C1—C2—C3178.7 (2)C35—N5—Ni1—N8173.9 (6)
C6—C1—C2—C31.7 (4)C35—N5—Ni1—O288.1 (6)
O4—C1—C2—C70.0 (4)C35—N5—Ni1—O474.5 (6)
C6—C1—C2—C7179.6 (2)C35—N5—Ni1—O31.9 (6)
C1—C2—C3—C40.6 (4)C35—N5—Ni1—O154.2 (9)
C7—C2—C3—C4179.4 (3)C9—C8—O1—Cu1166.90 (18)
C2—C3—C4—C50.5 (4)C13—C8—O1—Cu113.3 (3)
C3—C4—C5—C60.6 (4)C9—C8—O1—Ni115.5 (3)
C4—C5—C6—C10.6 (4)C13—C8—O1—Ni1164.33 (17)
O4—C1—C6—C5178.7 (2)O2—Cu1—O1—C8164.2 (2)
C2—C1—C6—C51.7 (4)N2—Cu1—O1—C816.5 (2)
C1—C2—C7—N46.2 (4)N1—Cu1—O1—C8137.0 (3)
C3—C2—C7—N4175.1 (3)O6—Cu1—O1—C872.5 (2)
O1—C8—C9—C10177.7 (2)O2—Cu1—O1—Ni117.59 (7)
C13—C8—C9—C102.1 (4)N2—Cu1—O1—Ni1161.69 (8)
C8—C9—C10—C111.8 (4)N1—Cu1—O1—Ni141.2 (3)
C9—C10—C11—C120.3 (4)O6—Cu1—O1—Ni1109.29 (8)
C10—C11—C12—C130.8 (4)N8—Ni1—O1—C868.0 (2)
C11—C12—C13—C80.5 (4)N5—Ni1—O1—C8160.0 (4)
C11—C12—C13—C14178.8 (2)O2—Ni1—O1—C8164.8 (2)
O1—C8—C13—C12178.8 (2)O4—Ni1—O1—C831.3 (2)
C9—C8—C13—C121.0 (4)O3—Ni1—O1—C8103.5 (2)
O1—C8—C13—C140.4 (4)N8—Ni1—O1—Cu1113.93 (9)
C9—C8—C13—C14179.8 (2)N5—Ni1—O1—Cu118.1 (5)
C12—C13—C14—N2176.5 (3)O2—Ni1—O1—Cu117.15 (7)
C8—C13—C14—N24.3 (4)O4—Ni1—O1—Cu1146.80 (8)
O2—C15—C16—C17179.4 (2)O3—Ni1—O1—Cu174.59 (8)
C20—C15—C16—C170.9 (4)C16—C15—O2—Cu1150.89 (19)
C15—C16—C17—C181.7 (4)C20—C15—O2—Cu128.7 (3)
C16—C17—C18—C191.6 (5)C16—C15—O2—Ni130.0 (3)
C17—C18—C19—C201.1 (4)C20—C15—O2—Ni1150.34 (19)
C18—C19—C20—C153.6 (4)O1—Cu1—O2—C15162.2 (2)
C18—C19—C20—C21177.1 (3)N2—Cu1—O2—C15167.0 (5)
O2—C15—C20—C19176.9 (2)N1—Cu1—O2—C1532.6 (2)
C16—C15—C20—C193.5 (4)O6—Cu1—O2—C1564.75 (19)
O2—C15—C20—C212.3 (4)O1—Cu1—O2—Ni118.50 (8)
C16—C15—C20—C21177.3 (2)N2—Cu1—O2—Ni113.7 (6)
C19—C20—C21—N1168.2 (3)N1—Cu1—O2—Ni1146.73 (9)
C15—C20—C21—N112.6 (4)O6—Cu1—O2—Ni1115.95 (8)
C27—C22—C23—O3177.5 (3)N8—Ni1—O2—C1572.5 (2)
C28—C22—C23—O30.8 (4)N5—Ni1—O2—C1522.3 (2)
C27—C22—C23—C241.2 (4)O4—Ni1—O2—C15146.8 (2)
C28—C22—C23—C24179.5 (3)O3—Ni1—O2—C15113.1 (2)
O3—C23—C24—C25178.0 (3)O1—Ni1—O2—C15163.3 (2)
C22—C23—C24—C250.8 (4)N8—Ni1—O2—Cu1108.28 (9)
C23—C24—C25—C260.2 (5)N5—Ni1—O2—Cu1156.89 (8)
C24—C25—C26—C270.0 (5)O4—Ni1—O2—Cu132.5 (2)
C25—C26—C27—C220.5 (5)O3—Ni1—O2—Cu166.10 (8)
C23—C22—C27—C261.1 (5)O1—Ni1—O2—Cu117.44 (7)
C28—C22—C27—C26179.5 (3)C24—C23—O3—Cu2158.58 (19)
C27—C22—C28—N3172.0 (3)C22—C23—O3—Cu222.7 (4)
C23—C22—C28—N39.7 (5)C24—C23—O3—Ni145.2 (3)
N1—C29—C30—C3157.7 (3)C22—C23—O3—Ni1133.6 (2)
C29—C30—C31—N280.5 (3)N4—Cu2—O3—C23175.2 (4)
N3—C32—C33—C3456.5 (3)O4—Cu2—O3—C23172.1 (2)
C32—C33—C34—N480.8 (3)N3—Cu2—O3—C2326.7 (2)
C20—C21—N1—C29177.5 (3)O5—Cu2—O3—C2374.6 (2)
C20—C21—N1—Cu10.8 (4)N4—Cu2—O3—Ni122.9 (5)
C30—C29—N1—C21172.8 (2)O4—Cu2—O3—Ni125.98 (7)
C30—C29—N1—Cu110.6 (3)N3—Cu2—O3—Ni1135.16 (8)
O2—Cu1—N1—C2118.0 (2)O5—Cu2—O3—Ni1123.57 (8)
O1—Cu1—N1—C2175.1 (4)N8—Ni1—O3—C23160.6 (5)
N2—Cu1—N1—C21164.9 (2)N5—Ni1—O3—C2380.4 (2)
O6—Cu1—N1—C2175.4 (2)O2—Ni1—O3—C2318.5 (2)
O2—Cu1—N1—C29165.7 (2)O4—Ni1—O3—C23173.6 (2)
O1—Cu1—N1—C29108.5 (3)O1—Ni1—O3—C2391.4 (2)
N2—Cu1—N1—C2911.4 (2)N8—Ni1—O3—Cu20.5 (5)
O6—Cu1—N1—C29100.9 (2)N5—Ni1—O3—Cu2118.43 (8)
C13—C14—N2—C31179.1 (2)O2—Ni1—O3—Cu2142.61 (8)
C13—C14—N2—Cu14.3 (4)O4—Ni1—O3—Cu225.30 (7)
C30—C31—N2—C14134.9 (3)O1—Ni1—O3—Cu269.70 (7)
C30—C31—N2—Cu150.0 (3)C2—C1—O4—Cu213.1 (3)
O2—Cu1—N2—C1416.4 (7)C6—C1—O4—Cu2166.48 (17)
O1—Cu1—N2—C1411.6 (2)C2—C1—O4—Ni1152.40 (18)
N1—Cu1—N2—C14176.7 (2)C6—C1—O4—Ni128.0 (3)
O6—Cu1—N2—C1486.2 (2)O3—Cu2—O4—C1164.67 (19)
O2—Cu1—N2—C31168.9 (5)N4—Cu2—O4—C115.85 (19)
O1—Cu1—N2—C31173.66 (19)N3—Cu2—O4—C1132.1 (2)
N1—Cu1—N2—C318.6 (2)O5—Cu2—O4—C174.37 (19)
O6—Cu1—N2—C3188.48 (19)O3—Cu2—O4—Ni126.10 (7)
C22—C28—N3—C32179.3 (3)N4—Cu2—O4—Ni1153.38 (8)
C22—C28—N3—Cu22.3 (4)N3—Cu2—O4—Ni137.1 (2)
C33—C32—N3—C28171.5 (3)O5—Cu2—O4—Ni1116.40 (7)
C33—C32—N3—Cu210.0 (3)N8—Ni1—O4—C117.3 (2)
O3—Cu2—N3—C2815.7 (2)N5—Ni1—O4—C176.9 (2)
N4—Cu2—N3—C28168.0 (2)O2—Ni1—O4—C1157.8 (2)
O4—Cu2—N3—C2876.7 (3)O3—Ni1—O4—C1166.7 (2)
O5—Cu2—N3—C2876.5 (2)O1—Ni1—O4—C1110.7 (2)
O3—Cu2—N3—C32166.0 (2)N8—Ni1—O4—Cu2151.25 (8)
N4—Cu2—N3—C3210.3 (2)N5—Ni1—O4—Cu2114.58 (8)
O4—Cu2—N3—C32105.0 (3)O2—Ni1—O4—Cu210.7 (2)
O5—Cu2—N3—C32101.8 (2)O3—Ni1—O4—Cu224.75 (7)
C2—C7—N4—C34179.2 (3)O1—Ni1—O4—Cu257.81 (7)
C2—C7—N4—Cu21.5 (4)O3—Cu2—O5—S130.34 (13)
C33—C34—N4—C7129.3 (3)N4—Cu2—O5—S1139.98 (14)
C33—C34—N4—Cu251.3 (3)O4—Cu2—O5—S147.98 (14)
O3—Cu2—N4—C712.6 (6)N3—Cu2—O5—S1122.54 (14)
O4—Cu2—N4—C79.6 (2)O2—Cu1—O6—S346.1 (3)
N3—Cu2—N4—C7170.5 (2)O1—Cu1—O6—S333.3 (3)
O5—Cu2—N4—C788.2 (2)N2—Cu1—O6—S3125.5 (3)
O3—Cu2—N4—C34168.1 (4)N1—Cu1—O6—S3138.2 (3)
O4—Cu2—N4—C34171.09 (19)O2—Cu1—O6—S225.74 (12)
N3—Cu2—N4—C3410.2 (2)O1—Cu1—O6—S253.63 (12)
O5—Cu2—N4—C3491.10 (19)N2—Cu1—O6—S2145.83 (12)
N6—C35—N5—Ni1149 (2)N1—Cu1—O6—S2117.88 (12)
N5—C35—N6—C36180.100Cu2—O5—S1—C40174.22 (15)
N7—C36—N6—C35174 (2)Cu2—O5—S1—C3983.40 (16)
N9—C37—N8—Ni181 (4)S2—O6—S3—C1A25.8 (4)
N8—C37—N9—C38180.100Cu1—O6—S3—C1A53.3 (5)
N10—C38—N9—C37180.100S2—O6—S3—C4172.6 (7)
C37—N8—Ni1—N5102.8 (16)Cu1—O6—S3—C4145.1 (7)
C37—N8—Ni1—O2157.7 (16)S3—O6—S2—C2A49.9 (4)
C37—N8—Ni1—O48.9 (16)Cu1—O6—S2—C2A143.3 (4)
C37—N8—Ni1—O316.0 (19)S3—O6—S2—C4251.1 (5)
C37—N8—Ni1—O184.5 (16)Cu1—O6—S2—C42115.8 (5)
 

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