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Acta Crystallogr Sect E Struct Rep Online. 2008 January 1; 64(Pt 1): m195.
Published online 2007 December 18. doi:  10.1107/S1600536807066342
PMCID: PMC2915126

{Bis[2-(diphenyl­phosphan­yl)phen­yl] ether-κ2 P,P′}(1,1′-dibenz­yl-1H,1′H-4,4′bi-1,2,3-triazole-κ2 N3,N 3′)copper(I) hexa­fluorido­phosphate dichloro­methane hemisolvate

Abstract

In the crystal structure of the title compound, [Cu(C18H16N6)(C36H28OP2)]PF6·0.5CH2Cl2 or [Cu(DPEPhos)(Bn-bta)]PF6·0.5CH2Cl2 {DPEPhos = bis­[(diphenyl­phosphan­yl)phen­yl] ether and Bn-bta = 1,1′-dibenzyl-1H,1′H-4,4′-bi-1,2,3triazol­e}, the Cu atom is coordinated by two N and two P atoms of the ligands in a strongly distorted tetra­hedral environment. There are two crystallographically independent complex cations present, which differ significantly in their geometrical parameters. The solvent molecule is disordered but satisfactory atomic positions could not be determined.

Related literature

For related literature, see: Monkowius et al. (2007 [triangle]) and references therein; Cosier & Glazer (1986 [triangle]). For the treatment of disordered solvent, see: Spek (2003 [triangle]).

An external file that holds a picture, illustration, etc.
Object name is e-64-0m195-scheme1.jpg

Experimental

Crystal data

  • [Cu(C18H16N6)(C36H28OP2)]PF6·0.5CH2Cl2
  • M r = 1105.88
  • Triclinic, An external file that holds a picture, illustration, etc.
Object name is e-64-0m195-efi1.jpg
  • a = 13.566 (1) Å
  • b = 14.371 (1) Å
  • c = 29.021 (3) Å
  • α = 83.30 (1)°
  • β = 87.33 (1)°
  • γ = 71.99 (1)°
  • V = 5343.3 (9) Å3
  • Z = 4
  • Mo Kα radiation
  • μ = 0.61 mm−1
  • T = 123 K
  • 0.39 × 0.22 × 0.14 mm

Data collection

  • Stoe IPDS diffractometer
  • Absorption correction: analytical (X-SHAPE and X-RED in IPDS Software; Stoe & Cie, 1998 [triangle]) T min = 0.846, T max = 0.942
  • 49713 measured reflections
  • 21326 independent reflections
  • 12619 reflections with I > 2σ(I)
  • R int = 0.050

Refinement

  • R[F 2 > 2σ(F 2)] = 0.045
  • wR(F 2) = 0.109
  • S = 0.83
  • 21326 reflections
  • 1306 parameters
  • H-atom parameters constrained
  • Δρmax = 1.65 e Å−3
  • Δρmin = −0.32 e Å−3

Data collection: IPDS Software (Stoe & Cie, 1998 [triangle]); cell refinement: IPDS Software; data reduction: IPDS Software; program(s) used to solve structure: SIR97 (Altomare et al., 1999 [triangle]); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997 [triangle]); molecular graphics: PLATON (Spek, 2003 [triangle]); software used to prepare material for publication: PLATON.

Table 1
Selected bond lengths (Å)

Supplementary Material

Crystal structure: contains datablocks global, I. DOI: 10.1107/S1600536807066342/im2049sup1.cif

Structure factors: contains datablocks I. DOI: 10.1107/S1600536807066342/im2049Isup2.hkl

Additional supplementary materials: crystallographic information; 3D view; checkCIF report

Acknowledgments

Parts of this work were supported by the Bundesministerium für Bildung und Forschung (BMBF). We also acknowledge financial support from the DFG (SPP 1118). SR thanks the Elitenetzwerk Bayern for a graduate fellowship.

supplementary crystallographic information

Comment

The title compound crystallizes in two forms from dichloromethane/diethyl ether: one form contains solvent molecules, the other not. The latter structure was recently published (Monkowius et al., 2007), the former is now reported in this paper. The asymmetric unit of the title compound consists of two complex cations [(DPEPhos)(Bn-bta)Cu]+, two anions [PF6]-, and one molecule CH2Cl2 (Fig. 1). Additional partially occupied and/or disordered solvent molecules were also found, but satisfactory atomic positions could not be determined. These disordered solvent molecules were treated as a diffuse contribution using the SQUEEZE routine in PLATON software package (Spek, 2003). SQUEEZE calculated 310.0 Å3 void space per unit cell and 19.8 electrons. Both cations significantly differ in their geometrical parameters: The Cu—P bond lengths are 2.2579 (9)/2.2923 (11) Å for Cu1—P1/Cu1—P2 and 2.2253 (9)/2.3072 (10) Å for Cu2—P3/Cu2—P4; the Cu—N bond lengths are 2.171 (3)/2.102 (3) Å (Cu1—N1/Cu1—N4) and 2.195 (3)/2.063 (3) Å (Cu2—N7/Cu2—N10). Furthermore, the bis-triazolyl moiety deviates considerably from planarity in the case of the cation containing Cu1 [Cu1: left angle bracket (N1—C38—C39—N4) = -15.7 (5)°; Cu2: left angle bracket (N7—C92—C93—N10) = -3.9 (5)°]. The bite angles of the Bn-bta ligands are 79.68 (10) and 78.95 (10) (N1—Cu1—N4 and N7—Cu2—N10, respectively). There are no close contacts between the oxygen atoms of the phosphine ligands and the copper atoms. The complex cations in the crystal structure of the crystal containing no solvent molecules display comparable sturctural characteristics (Monkowius et al., 2007).

Experimental

The preparation of the title compound was published recently (Monkowius et al., 2007).

Refinement

The data were collected at 123 K using an Oxford Cryosystems Cooler (Cosier & Glazer, 1986). The structure was solved by direct methods (SIR97) and refined by full-matrix anisotropic least squares (SHELXL97). The H-atoms were calculated geometrically and a riding model with Uiso(H) = 1.2 Ueq(C) the was used during refinement process.

Figures

Fig. 1.
: Excerpt from a cell plott depicting the hydrogen-bond pattern in crystals of the title compound. Hydrogen bonds are indicated by dashed lines. Only the participating H atoms are shown for clarity.
Fig. 2.
: ORTEP drawing of the structure of the cation containing Cu1 in crystals of the title compound (H atoms have been omitted for clarity). Displacement ellipsoids for non-H atoms are drawn at the 50% probability level.
Fig. 3.
: ORTEP drawing of the structure of the cation containing Cu2. Displacement ellipsoids for non-H atoms are drawn at the 50% probability level.

Crystal data

[Cu(C18H16N6)(C36H28OP2)]PF6·0.5CH2Cl2Z = 4
Mr = 1105.88F000 = 2268
Triclinic, P1Cell parameters were determined by indexing 8000 reflections with I/sigma limit 6.0.
Hall symbol: -P 1Dx = 1.375 Mg m3
a = 13.566 (1) ÅMo Kα radiation λ = 0.71073 Å
b = 14.371 (1) ÅCell parameters from 8000 reflections
c = 29.021 (3) Åθ = 2.0–26.9º
α = 83.30 (1)ºµ = 0.61 mm1
β = 87.33 (1)ºT = 123 K
γ = 71.99 (1)ºPrism, colourless
V = 5343.3 (9) Å30.39 × 0.22 × 0.14 mm

Data collection

Stoe IPDS diffractometer21326 independent reflections
Radiation source: fine-focus sealed tube12619 reflections with I > 2σ(I)
Monochromator: graphiteRint = 0.050
T = 123(1) Kθmax = 26.9º
rotation scansθmin = 2.0º
Absorption correction: analytical(X-SHAPE and X-RED; Stoe, 1998)h = −16→16
Tmin = 0.846, Tmax = 0.942k = −18→18
49713 measured reflectionsl = −36→36

Refinement

Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.045H-atom parameters constrained
wR(F2) = 0.109  w = 1/[σ2(Fo2) + (0.0577P)2] where P = (Fo2 + 2Fc2)/3
S = 0.83(Δ/σ)max = 0.007
21326 reflectionsΔρmax = 1.65 e Å3
1306 parametersΔρmin = −0.32 e Å3
Primary atom site location: structure-invariant direct methodsExtinction correction: none

Special details

Experimental. Data were collected applying an imaging plate system (Stoe) with the following measurement parameters:Detector distance [mm] 65 Phi movement mode Oscillation Phi incr. [degrees] 0.8 Number of exposures 267 Irradiation / exposure [min] 3.00For a detailed description of the method see: Sheldrick, G.M., Paulus, E. Vertesy, L. & Hahn, F. (1995) Acta Cryst. B51, 89–98.
Geometry. Bond distances, angles etc. have been calculated using the rounded fractional coordinates. All su's are estimated from the variances of the (full) variance-covariance matrix. The cell e.s.d.'s are taken into account in the estimation of distances, angles and torsion angles
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2)

xyzUiso*/UeqOcc. (<1)
Cu10.08178 (3)0.83015 (3)0.62926 (1)0.0234 (1)
P10.06724 (6)0.90146 (5)0.69560 (3)0.0218 (3)
P2−0.07224 (7)0.85071 (5)0.59389 (3)0.0222 (3)
O1−0.12401 (17)0.85545 (14)0.69674 (7)0.0233 (7)
N10.1978 (2)0.86079 (17)0.58112 (8)0.0241 (8)
N20.2278 (2)0.93689 (18)0.56365 (9)0.0292 (9)
N30.3227 (2)0.90056 (19)0.54609 (9)0.0309 (9)
N40.1838 (2)0.68704 (17)0.62619 (8)0.0235 (8)
N50.1833 (2)0.59678 (17)0.64103 (9)0.0253 (8)
N60.2585 (2)0.53654 (17)0.61677 (8)0.0251 (8)
C10.1501 (3)0.9759 (2)0.70609 (10)0.0242 (10)
C20.1715 (3)0.9926 (2)0.75051 (11)0.0291 (10)
C30.2320 (3)1.0536 (2)0.75602 (12)0.0334 (11)
C40.2701 (3)1.0978 (2)0.71769 (13)0.0362 (11)
C50.2483 (3)1.0828 (2)0.67349 (12)0.0333 (11)
C60.1885 (3)1.0219 (2)0.66762 (11)0.0289 (10)
C70.0814 (3)0.8151 (2)0.74817 (10)0.0253 (10)
C80.1611 (3)0.7264 (2)0.74880 (11)0.0308 (10)
C90.1757 (3)0.6576 (3)0.78806 (13)0.0423 (13)
C100.1115 (3)0.6758 (3)0.82587 (13)0.0457 (14)
C110.0315 (3)0.7626 (3)0.82560 (13)0.0483 (15)
C120.0166 (3)0.8332 (3)0.78661 (11)0.0365 (11)
C13−0.0616 (3)0.9903 (2)0.69879 (10)0.0235 (9)
C14−0.1471 (3)0.9575 (2)0.69471 (10)0.0226 (9)
C15−0.2468 (3)1.0205 (2)0.68926 (11)0.0287 (10)
C16−0.2617 (3)1.1208 (2)0.68710 (12)0.0357 (11)
C17−0.1791 (3)1.1567 (2)0.69129 (12)0.0335 (10)
C18−0.0798 (3)1.0921 (2)0.69751 (11)0.0285 (10)
C19−0.1749 (2)0.8102 (2)0.62608 (10)0.0208 (9)
C20−0.2389 (3)0.7669 (2)0.60517 (11)0.0266 (10)
C21−0.3138 (3)0.7345 (2)0.63056 (11)0.0273 (10)
C22−0.3267 (3)0.7451 (2)0.67766 (11)0.0262 (10)
C23−0.2646 (3)0.7873 (2)0.69950 (10)0.0243 (10)
C24−0.1901 (2)0.81893 (19)0.67367 (10)0.0211 (9)
C25−0.0621 (3)0.7876 (2)0.54184 (10)0.0271 (10)
C26−0.1143 (3)0.8307 (3)0.50116 (11)0.0353 (11)
C27−0.1095 (3)0.7747 (3)0.46449 (12)0.0441 (15)
C28−0.0523 (4)0.6758 (3)0.46820 (13)0.0465 (15)
C290.0027 (3)0.6331 (3)0.50845 (13)0.0443 (13)
C30−0.0022 (3)0.6882 (2)0.54508 (12)0.0352 (11)
C31−0.1371 (3)0.9810 (2)0.57467 (10)0.0252 (10)
C32−0.2444 (3)1.0235 (2)0.57567 (11)0.0323 (10)
C33−0.2885 (3)1.1239 (2)0.56287 (12)0.0390 (11)
C34−0.2262 (3)1.1825 (2)0.54878 (11)0.0359 (13)
C35−0.1207 (3)1.1411 (2)0.54718 (13)0.0400 (13)
C36−0.0756 (3)1.0409 (2)0.56031 (12)0.0354 (11)
C370.3557 (3)0.8006 (2)0.55155 (11)0.0312 (10)
C380.2745 (3)0.7762 (2)0.57419 (10)0.0235 (9)
C390.2597 (3)0.6839 (2)0.59330 (10)0.0228 (9)
C400.3078 (3)0.5871 (2)0.58689 (10)0.0254 (10)
C410.3822 (3)0.9668 (3)0.52656 (13)0.0409 (13)
C420.4164 (3)1.0154 (2)0.56338 (13)0.0369 (11)
C430.4702 (3)0.9603 (3)0.60265 (16)0.0460 (13)
C440.5030 (3)1.0048 (3)0.63588 (18)0.0562 (16)
C450.4845 (3)1.1064 (3)0.63014 (18)0.0547 (16)
C460.4326 (3)1.1615 (3)0.59124 (16)0.0493 (15)
C470.3986 (3)1.1170 (2)0.55825 (14)0.0420 (11)
C480.2881 (3)0.4291 (2)0.62911 (11)0.0309 (10)
C490.3839 (3)0.3955 (2)0.65930 (11)0.0284 (10)
C500.4805 (3)0.3919 (2)0.64060 (12)0.0345 (10)
C510.5676 (3)0.3680 (2)0.66892 (14)0.0397 (11)
C520.5574 (3)0.3449 (2)0.71581 (13)0.0391 (13)
C530.4614 (3)0.3464 (2)0.73532 (13)0.0384 (13)
C540.3741 (3)0.3725 (2)0.70684 (12)0.0345 (10)
Cu20.68648 (3)0.66119 (2)0.85537 (1)0.0238 (1)
P30.60262 (7)0.80514 (5)0.88099 (3)0.0214 (2)
P40.58030 (7)0.58939 (5)0.82256 (2)0.0210 (2)
O20.47952 (17)0.80736 (14)0.80196 (7)0.0223 (7)
N70.7667 (2)0.53225 (18)0.90283 (9)0.0267 (8)
N80.7430 (2)0.47872 (18)0.93939 (9)0.0303 (9)
N90.8175 (2)0.39114 (18)0.94200 (9)0.0309 (9)
N100.8277 (2)0.61348 (17)0.82183 (9)0.0249 (8)
N110.8674 (2)0.63858 (18)0.78170 (9)0.0286 (9)
N120.9532 (2)0.56495 (19)0.77455 (9)0.0296 (9)
C550.6148 (3)0.9171 (2)0.84762 (10)0.0234 (9)
C560.7129 (3)0.9196 (2)0.83269 (11)0.0319 (10)
C570.7260 (3)1.0051 (3)0.80918 (13)0.0398 (12)
C580.6421 (3)1.0874 (2)0.79934 (12)0.0386 (13)
C590.5439 (3)1.0847 (2)0.81310 (13)0.0408 (13)
C600.5299 (3)1.0007 (2)0.83731 (11)0.0311 (10)
C610.6284 (3)0.8201 (2)0.94064 (10)0.0234 (10)
C620.6104 (3)0.9117 (2)0.95593 (11)0.0341 (12)
C630.6315 (3)0.9207 (2)1.00104 (12)0.0426 (13)
C640.6701 (3)0.8374 (3)1.03208 (11)0.0382 (13)
C650.6876 (3)0.7454 (3)1.01748 (12)0.0385 (13)
C660.6684 (3)0.7363 (2)0.97189 (11)0.0313 (10)
C670.4633 (3)0.8221 (2)0.88250 (10)0.0230 (9)
C680.4016 (3)0.8335 (2)0.92249 (10)0.0269 (10)
C690.3000 (3)0.8331 (2)0.92225 (11)0.0313 (10)
C700.2571 (3)0.8187 (2)0.88182 (11)0.0329 (11)
C710.3166 (3)0.8085 (2)0.84090 (10)0.0274 (10)
C720.4169 (3)0.81180 (19)0.84159 (10)0.0212 (9)
C730.5048 (2)0.6523 (2)0.77096 (10)0.0219 (9)
C740.4900 (3)0.6036 (2)0.73396 (10)0.0260 (10)
C750.4367 (3)0.6565 (2)0.69435 (10)0.0274 (10)
C760.3968 (3)0.7580 (2)0.69095 (10)0.0278 (10)
C770.4099 (3)0.8081 (2)0.72751 (10)0.0244 (10)
C780.4623 (2)0.7555 (2)0.76678 (10)0.0217 (9)
C790.4860 (3)0.5575 (2)0.86309 (10)0.0235 (9)
C800.4121 (3)0.5156 (2)0.84982 (11)0.0288 (10)
C810.3425 (3)0.4922 (2)0.88201 (12)0.0353 (11)
C820.3453 (3)0.5102 (2)0.92784 (12)0.0366 (11)
C830.4175 (3)0.5511 (2)0.94151 (11)0.0342 (10)
C840.4875 (3)0.5752 (2)0.90953 (10)0.0274 (10)
C850.6603 (3)0.4718 (2)0.80445 (10)0.0228 (9)
C860.7293 (3)0.4708 (2)0.76711 (11)0.0270 (10)
C870.8036 (3)0.3847 (2)0.75765 (11)0.0313 (10)
C880.8111 (3)0.2974 (2)0.78581 (12)0.0338 (10)
C890.7432 (3)0.2969 (2)0.82270 (12)0.0364 (13)
C900.6676 (3)0.3836 (2)0.83178 (10)0.0287 (10)
C910.8881 (3)0.3871 (2)0.90763 (11)0.0313 (10)
C920.8553 (3)0.4788 (2)0.88251 (10)0.0257 (10)
C930.8901 (3)0.5229 (2)0.84000 (11)0.0256 (10)
C940.9703 (3)0.4918 (2)0.80964 (11)0.0301 (10)
C950.8054 (3)0.3102 (2)0.97643 (12)0.0413 (13)
C960.7343 (3)0.2593 (2)0.95748 (11)0.0368 (13)
C970.7739 (4)0.1628 (3)0.94661 (13)0.0433 (13)
C980.7094 (4)0.1176 (3)0.92957 (14)0.0470 (13)
C990.6050 (4)0.1677 (3)0.92261 (14)0.0506 (14)
C1000.5648 (4)0.2627 (3)0.93351 (13)0.0459 (14)
C1010.6279 (3)0.3083 (2)0.95093 (12)0.0429 (13)
C1021.0130 (3)0.5656 (3)0.73054 (12)0.0360 (11)
C1030.9964 (3)0.4935 (2)0.70019 (11)0.0285 (10)
C1041.0547 (3)0.3949 (2)0.70620 (12)0.0338 (11)
C1051.0361 (3)0.3285 (3)0.67962 (13)0.0387 (13)
C1060.9596 (4)0.3594 (3)0.64657 (12)0.0453 (14)
C1070.9012 (3)0.4578 (3)0.63981 (12)0.0456 (13)
C1080.9191 (3)0.5246 (2)0.66651 (12)0.0369 (11)
P50.63201 (9)0.59126 (9)0.52066 (4)0.0483 (4)
F10.7155 (3)0.5663 (2)0.55921 (11)0.0879 (11)
F20.6077 (2)0.70671 (18)0.52607 (8)0.0619 (10)
F30.5437 (3)0.5895 (2)0.55735 (11)0.0797 (11)
F40.5515 (3)0.6202 (3)0.47934 (11)0.1106 (16)
F50.6534 (3)0.4778 (2)0.51565 (11)0.0946 (14)
F60.7181 (3)0.5989 (4)0.48236 (12)0.126 (2)
P60.75858 (8)0.72327 (6)0.16583 (3)0.0336 (3)
F70.8165 (2)0.68433 (16)0.11945 (7)0.0575 (9)
F80.78290 (17)0.61105 (13)0.18930 (7)0.0420 (7)
F90.86676 (17)0.72705 (14)0.18517 (8)0.0451 (8)
F100.73427 (18)0.83487 (14)0.14342 (7)0.0435 (7)
F110.70162 (19)0.76077 (15)0.21269 (7)0.0462 (8)
F120.65161 (19)0.71926 (15)0.14669 (8)0.0544 (8)
Cl11.0766 (2)0.10331 (18)0.92882 (9)0.0663 (9)0.500
Cl20.9733 (2)0.0499 (2)0.85498 (10)0.0752 (10)0.500
C1091.0701 (8)0.0833 (6)0.8737 (3)0.055 (3)0.500
H20.144900.962400.777000.0350*
H30.246901.064400.786300.0400*
H40.311501.138800.721500.0430*
H50.274201.114100.647100.0400*
H60.173801.011700.637300.0350*
H80.205700.712700.722500.0370*
H90.230800.597600.788500.0510*
H100.122100.628500.852400.0550*
H11−0.013600.774700.851700.0580*
H12−0.038000.893400.786600.0440*
H15−0.303600.995900.687000.0340*
H16−0.329501.165600.682700.0430*
H17−0.190601.225600.689900.0400*
H18−0.023601.116900.700900.0340*
H20−0.230800.759600.573000.0320*
H21−0.355900.705100.615800.0330*
H22−0.378200.723400.695000.0310*
H23−0.273100.794300.731700.0290*
H26−0.153400.898500.498200.0420*
H27−0.145800.804600.436700.0530*
H28−0.050800.637600.443400.0560*
H290.043700.565900.510900.0530*
H300.035200.658500.572600.0420*
H32−0.287700.983800.585100.0390*
H33−0.361701.152300.563800.0470*
H34−0.256401.251000.540300.0430*
H35−0.078001.181100.537000.0480*
H36−0.002301.013300.559500.0420*
H370.419900.757700.542000.0370*
H400.363200.561400.566100.0300*
H41A0.338701.018200.503900.0490*
H41B0.444000.928500.509800.0490*
H430.484200.890900.606400.0550*
H440.538100.966500.662600.0670*
H450.507401.137700.652800.0660*
H460.420301.230700.587200.0590*
H470.362801.155900.531800.0500*
H48A0.302600.395400.600500.0370*
H48B0.230300.411500.646100.0370*
H500.487900.405800.608000.0410*
H510.633200.367900.655800.0480*
H520.616500.327600.735100.0470*
H530.454900.329800.767700.0460*
H540.308200.374600.720100.0410*
H10D1.087700.548200.737500.0430*
H10E0.991200.632600.713700.0430*
H560.771100.862800.838600.0380*
H570.793601.006700.799800.0480*
H580.651501.145500.783200.0470*
H590.485701.140900.805900.0490*
H600.462200.999900.846900.0370*
H620.583000.969200.935100.0410*
H630.619600.984101.010800.0510*
H640.684400.843501.063100.0460*
H650.712800.688101.038700.0460*
H660.682400.672800.961900.0380*
H680.430100.841800.950500.0320*
H690.259000.842700.949700.0380*
H700.188000.815900.882100.0390*
H710.288100.799400.813100.0330*
H740.516400.533900.735800.0310*
H750.427800.622300.669500.0330*
H760.360800.793500.663900.0330*
H770.383000.877800.725500.0290*
H800.409900.503300.818500.0350*
H810.292900.463900.872700.0420*
H820.297400.494400.949900.0440*
H830.419300.562800.973000.0410*
H840.536600.603800.919100.0330*
H860.725100.530300.748000.0320*
H870.849600.384900.731900.0370*
H880.862900.238200.779600.0400*
H890.748100.237400.841900.0440*
H900.620400.382600.856900.0350*
H910.947200.333300.901900.0370*
H941.025800.431900.812600.0360*
H95A0.775600.337201.005600.0500*
H95B0.874200.261700.983400.0500*
H970.845400.128100.950900.0520*
H980.736600.051400.922500.0560*
H990.561400.136300.910300.0610*
H1000.493300.296900.929000.0550*
H1010.599400.373700.958700.0510*
H1041.107800.372900.728800.0400*
H1051.076300.261100.684100.0470*
H1060.947000.313300.628500.0540*
H1070.849000.479400.616900.0550*
H1080.878700.591900.662000.0440*
H10A1.070900.144500.854300.0650*0.500
H10B1.135200.032000.866700.0650*0.500

Atomic displacement parameters (Å2)

U11U22U33U12U13U23
Cu10.0207 (2)0.0232 (2)0.0257 (2)−0.0052 (2)0.0000 (2)−0.0044 (1)
P10.0183 (5)0.0214 (4)0.0252 (4)−0.0046 (3)−0.0033 (3)−0.0039 (3)
P20.0219 (5)0.0241 (4)0.0209 (4)−0.0080 (3)−0.0011 (3)−0.0010 (3)
O10.0208 (13)0.0217 (10)0.0267 (11)−0.0051 (9)−0.0056 (9)−0.0019 (8)
N10.0257 (17)0.0223 (12)0.0235 (13)−0.0075 (11)0.0013 (11)0.0009 (10)
N20.0290 (19)0.0251 (13)0.0313 (14)−0.0075 (12)0.0069 (12)0.0005 (11)
N30.0294 (19)0.0275 (13)0.0339 (15)−0.0090 (12)0.0089 (12)0.0016 (11)
N40.0251 (17)0.0194 (11)0.0250 (13)−0.0057 (11)−0.0004 (11)−0.0019 (9)
N50.0260 (17)0.0237 (12)0.0262 (13)−0.0072 (11)−0.0006 (11)−0.0036 (10)
N60.0273 (17)0.0213 (12)0.0258 (13)−0.0054 (11)−0.0023 (11)−0.0035 (10)
C10.0182 (19)0.0226 (14)0.0306 (16)−0.0030 (12)−0.0030 (13)−0.0055 (12)
C20.025 (2)0.0279 (15)0.0333 (17)−0.0054 (14)−0.0029 (14)−0.0058 (13)
C30.031 (2)0.0357 (17)0.0366 (18)−0.0109 (15)−0.0064 (15)−0.0118 (14)
C40.029 (2)0.0323 (17)0.051 (2)−0.0114 (15)−0.0030 (16)−0.0132 (15)
C50.031 (2)0.0334 (17)0.0392 (19)−0.0151 (15)0.0024 (15)−0.0049 (14)
C60.026 (2)0.0296 (16)0.0322 (17)−0.0085 (14)−0.0039 (14)−0.0064 (13)
C70.024 (2)0.0276 (15)0.0259 (15)−0.0093 (13)−0.0072 (13)−0.0024 (12)
C80.029 (2)0.0315 (16)0.0331 (17)−0.0103 (14)−0.0056 (14)−0.0029 (13)
C90.047 (3)0.0312 (18)0.047 (2)−0.0099 (17)−0.0224 (19)0.0057 (15)
C100.054 (3)0.046 (2)0.039 (2)−0.022 (2)−0.022 (2)0.0145 (17)
C110.045 (3)0.067 (3)0.0333 (19)−0.021 (2)−0.0055 (18)0.0051 (18)
C120.030 (2)0.0434 (19)0.0304 (18)−0.0045 (16)−0.0039 (15)0.0016 (14)
C130.024 (2)0.0246 (14)0.0202 (14)−0.0041 (13)−0.0033 (12)−0.0042 (11)
C140.023 (2)0.0229 (14)0.0218 (14)−0.0051 (13)−0.0012 (12)−0.0071 (11)
C150.023 (2)0.0325 (16)0.0329 (17)−0.0089 (14)−0.0051 (14)−0.0103 (13)
C160.025 (2)0.0292 (16)0.047 (2)0.0058 (14)−0.0096 (16)−0.0157 (14)
C170.034 (2)0.0226 (15)0.0421 (19)−0.0024 (14)−0.0094 (16)−0.0099 (13)
C180.029 (2)0.0256 (15)0.0329 (17)−0.0088 (14)−0.0038 (14)−0.0090 (12)
C190.0195 (19)0.0197 (13)0.0215 (14)−0.0051 (12)0.0004 (12)0.0014 (11)
C200.028 (2)0.0261 (15)0.0249 (15)−0.0075 (13)−0.0048 (13)0.0003 (12)
C210.023 (2)0.0236 (14)0.0360 (17)−0.0080 (13)−0.0038 (14)−0.0023 (12)
C220.021 (2)0.0240 (14)0.0327 (17)−0.0079 (13)0.0020 (13)0.0021 (12)
C230.022 (2)0.0242 (14)0.0247 (15)−0.0053 (13)0.0006 (13)−0.0001 (11)
C240.0189 (19)0.0182 (13)0.0244 (15)−0.0034 (12)−0.0050 (12)0.0001 (11)
C250.028 (2)0.0324 (16)0.0233 (15)−0.0130 (14)0.0011 (13)−0.0029 (12)
C260.035 (2)0.0459 (19)0.0239 (16)−0.0114 (16)0.0020 (14)−0.0025 (14)
C270.045 (3)0.071 (3)0.0214 (17)−0.025 (2)0.0014 (16)−0.0063 (16)
C280.057 (3)0.063 (3)0.0328 (19)−0.034 (2)0.0092 (18)−0.0199 (17)
C290.060 (3)0.0355 (18)0.043 (2)−0.0193 (18)0.0033 (19)−0.0156 (16)
C300.040 (2)0.0338 (17)0.0340 (18)−0.0137 (16)−0.0027 (16)−0.0047 (14)
C310.028 (2)0.0272 (15)0.0215 (15)−0.0110 (14)−0.0001 (13)−0.0007 (12)
C320.032 (2)0.0310 (16)0.0309 (17)−0.0085 (15)0.0046 (14)0.0041 (13)
C330.032 (2)0.0365 (18)0.0373 (19)0.0020 (16)0.0062 (16)0.0035 (15)
C340.049 (3)0.0251 (16)0.0280 (17)−0.0055 (16)0.0045 (15)0.0020 (13)
C350.045 (3)0.0329 (18)0.044 (2)−0.0188 (18)−0.0040 (18)0.0083 (15)
C360.029 (2)0.0348 (18)0.0416 (19)−0.0118 (15)0.0007 (16)0.0039 (15)
C370.028 (2)0.0305 (16)0.0323 (17)−0.0060 (14)0.0058 (14)−0.0024 (13)
C380.025 (2)0.0238 (14)0.0207 (14)−0.0062 (13)−0.0019 (12)−0.0012 (11)
C390.022 (2)0.0233 (14)0.0207 (14)−0.0040 (12)−0.0017 (12)−0.0005 (11)
C400.027 (2)0.0257 (15)0.0215 (15)−0.0050 (13)0.0024 (13)−0.0045 (12)
C410.036 (3)0.0326 (18)0.052 (2)−0.0131 (16)0.0185 (17)0.0039 (15)
C420.023 (2)0.0291 (17)0.057 (2)−0.0089 (15)0.0105 (16)0.0004 (15)
C430.023 (2)0.0289 (17)0.083 (3)−0.0082 (15)−0.005 (2)0.0089 (18)
C440.030 (3)0.048 (2)0.091 (3)−0.0153 (19)−0.019 (2)0.007 (2)
C450.029 (3)0.053 (2)0.089 (3)−0.021 (2)−0.005 (2)−0.010 (2)
C460.033 (3)0.0292 (18)0.088 (3)−0.0145 (17)0.007 (2)−0.0049 (19)
C470.027 (2)0.0308 (17)0.062 (2)−0.0059 (16)0.0139 (18)0.0055 (16)
C480.038 (2)0.0206 (14)0.0348 (17)−0.0091 (14)−0.0027 (15)−0.0051 (12)
C490.031 (2)0.0175 (14)0.0345 (17)−0.0040 (13)−0.0026 (14)−0.0030 (12)
C500.036 (2)0.0256 (16)0.0369 (18)−0.0036 (15)0.0033 (16)−0.0011 (13)
C510.029 (2)0.0265 (16)0.059 (2)−0.0028 (15)−0.0003 (18)−0.0022 (15)
C520.038 (3)0.0200 (15)0.056 (2)−0.0019 (14)−0.0156 (19)−0.0040 (14)
C530.051 (3)0.0229 (15)0.0387 (19)−0.0073 (16)−0.0091 (18)−0.0001 (13)
C540.038 (2)0.0241 (15)0.0401 (19)−0.0090 (15)−0.0020 (16)0.0010 (13)
Cu20.0236 (2)0.0197 (2)0.0271 (2)−0.0033 (2)−0.0046 (2)−0.0055 (1)
P30.0233 (5)0.0188 (3)0.0216 (4)−0.0045 (3)−0.0036 (3)−0.0041 (3)
P40.0237 (5)0.0187 (3)0.0200 (4)−0.0051 (3)−0.0041 (3)−0.0026 (3)
O20.0235 (14)0.0226 (10)0.0205 (10)−0.0054 (9)−0.0018 (9)−0.0056 (8)
N70.0298 (18)0.0245 (12)0.0238 (13)−0.0046 (11)−0.0059 (11)−0.0024 (10)
N80.0374 (19)0.0236 (13)0.0277 (14)−0.0058 (12)−0.0058 (12)−0.0017 (10)
N90.039 (2)0.0206 (12)0.0302 (14)−0.0047 (12)−0.0092 (13)0.0006 (10)
N100.0260 (17)0.0224 (12)0.0271 (13)−0.0074 (11)−0.0053 (11)−0.0034 (10)
N110.0274 (18)0.0280 (13)0.0311 (14)−0.0090 (12)−0.0012 (12)−0.0045 (11)
N120.0250 (18)0.0284 (13)0.0360 (15)−0.0075 (12)0.0009 (12)−0.0087 (11)
C550.024 (2)0.0238 (14)0.0217 (14)−0.0045 (13)−0.0010 (12)−0.0070 (11)
C560.027 (2)0.0293 (16)0.0359 (18)−0.0043 (14)−0.0003 (15)−0.0015 (13)
C570.031 (2)0.042 (2)0.046 (2)−0.0149 (17)0.0095 (16)0.0032 (16)
C580.045 (3)0.0266 (16)0.042 (2)−0.0122 (16)0.0070 (17)0.0051 (14)
C590.043 (3)0.0235 (16)0.048 (2)−0.0022 (15)0.0010 (18)0.0054 (14)
C600.028 (2)0.0255 (15)0.0366 (18)−0.0047 (14)0.0022 (14)−0.0017 (13)
C610.023 (2)0.0253 (14)0.0227 (15)−0.0076 (13)−0.0036 (12)−0.0034 (11)
C620.050 (3)0.0230 (15)0.0272 (16)−0.0073 (15)−0.0072 (15)−0.0024 (12)
C630.068 (3)0.0308 (17)0.0305 (18)−0.0147 (18)−0.0042 (18)−0.0094 (14)
C640.052 (3)0.0438 (19)0.0226 (16)−0.0182 (18)−0.0054 (16)−0.0071 (14)
C650.051 (3)0.0351 (18)0.0297 (17)−0.0151 (17)−0.0103 (16)0.0043 (14)
C660.042 (2)0.0251 (15)0.0277 (16)−0.0112 (15)−0.0081 (15)−0.0005 (12)
C670.027 (2)0.0180 (13)0.0233 (15)−0.0058 (12)−0.0034 (13)−0.0007 (11)
C680.030 (2)0.0252 (15)0.0252 (15)−0.0075 (13)−0.0032 (13)−0.0035 (12)
C690.033 (2)0.0352 (17)0.0252 (16)−0.0100 (15)0.0056 (14)−0.0053 (13)
C700.026 (2)0.0358 (17)0.0360 (18)−0.0091 (15)0.0000 (15)−0.0020 (14)
C710.026 (2)0.0312 (16)0.0247 (15)−0.0074 (14)−0.0048 (13)−0.0035 (12)
C720.026 (2)0.0157 (13)0.0203 (14)−0.0042 (12)−0.0017 (12)−0.0012 (10)
C730.0207 (19)0.0225 (14)0.0225 (14)−0.0065 (12)−0.0020 (12)−0.0018 (11)
C740.029 (2)0.0227 (14)0.0280 (16)−0.0094 (13)−0.0043 (13)−0.0043 (12)
C750.027 (2)0.0364 (17)0.0225 (15)−0.0126 (14)−0.0051 (13)−0.0080 (13)
C760.027 (2)0.0328 (16)0.0224 (15)−0.0082 (14)−0.0048 (13)0.0005 (12)
C770.0193 (19)0.0253 (14)0.0274 (16)−0.0054 (13)−0.0020 (13)−0.0009 (12)
C780.0218 (19)0.0227 (14)0.0216 (14)−0.0072 (12)−0.0011 (12)−0.0046 (11)
C790.025 (2)0.0187 (13)0.0241 (15)−0.0027 (12)−0.0033 (13)−0.0016 (11)
C800.032 (2)0.0273 (15)0.0271 (16)−0.0077 (14)−0.0035 (14)−0.0061 (12)
C810.036 (2)0.0293 (16)0.044 (2)−0.0152 (16)0.0006 (16)−0.0035 (14)
C820.035 (2)0.0326 (17)0.0392 (19)−0.0087 (16)0.0105 (16)−0.0004 (14)
C830.038 (2)0.0346 (17)0.0265 (16)−0.0060 (16)0.0023 (15)−0.0049 (13)
C840.029 (2)0.0266 (15)0.0256 (16)−0.0063 (14)−0.0014 (13)−0.0051 (12)
C850.024 (2)0.0230 (14)0.0215 (14)−0.0058 (12)−0.0049 (12)−0.0044 (11)
C860.030 (2)0.0241 (15)0.0295 (16)−0.0116 (14)0.0007 (14)−0.0041 (12)
C870.027 (2)0.0372 (17)0.0329 (17)−0.0114 (15)0.0042 (14)−0.0138 (14)
C880.035 (2)0.0258 (15)0.0373 (18)−0.0016 (14)−0.0056 (15)−0.0096 (13)
C890.048 (3)0.0231 (15)0.0327 (18)−0.0036 (15)−0.0032 (16)0.0002 (13)
C900.035 (2)0.0269 (15)0.0222 (15)−0.0070 (14)0.0013 (13)−0.0025 (12)
C910.031 (2)0.0248 (15)0.0330 (18)0.0004 (14)−0.0072 (15)−0.0048 (13)
C920.025 (2)0.0219 (14)0.0289 (16)−0.0030 (13)−0.0096 (13)−0.0058 (12)
C930.023 (2)0.0251 (15)0.0292 (16)−0.0057 (13)−0.0072 (13)−0.0066 (12)
C940.025 (2)0.0284 (16)0.0360 (18)−0.0056 (14)−0.0047 (14)−0.0053 (13)
C950.056 (3)0.0283 (17)0.0327 (18)−0.0055 (17)−0.0075 (17)0.0064 (14)
C960.052 (3)0.0293 (16)0.0244 (16)−0.0084 (16)0.0005 (16)0.0042 (13)
C970.052 (3)0.0320 (18)0.041 (2)−0.0084 (17)0.0067 (18)0.0000 (15)
C980.060 (3)0.0288 (17)0.053 (2)−0.0154 (19)0.012 (2)−0.0080 (16)
C990.061 (3)0.040 (2)0.055 (2)−0.024 (2)0.000 (2)0.0007 (17)
C1000.045 (3)0.049 (2)0.041 (2)−0.0159 (19)0.0025 (18)0.0089 (17)
C1010.065 (3)0.0280 (17)0.0289 (18)−0.0056 (18)0.0027 (17)−0.0013 (14)
C1020.031 (2)0.0388 (18)0.0406 (19)−0.0144 (16)0.0096 (16)−0.0078 (15)
C1030.024 (2)0.0312 (16)0.0293 (16)−0.0091 (14)0.0071 (14)−0.0006 (13)
C1040.028 (2)0.0350 (17)0.0347 (18)−0.0058 (15)0.0048 (15)−0.0019 (14)
C1050.038 (3)0.0310 (17)0.045 (2)−0.0080 (16)0.0146 (17)−0.0082 (15)
C1060.058 (3)0.052 (2)0.0327 (19)−0.025 (2)0.0117 (18)−0.0148 (16)
C1070.045 (3)0.063 (2)0.0286 (18)−0.018 (2)−0.0049 (17)0.0012 (17)
C1080.038 (2)0.0316 (17)0.0346 (18)−0.0039 (15)−0.0007 (16)0.0040 (14)
P50.0426 (7)0.0663 (7)0.0377 (5)−0.0153 (5)−0.0039 (5)−0.0153 (5)
F10.082 (2)0.0759 (18)0.089 (2)0.0149 (15)−0.0483 (18)−0.0312 (15)
F20.069 (2)0.0614 (15)0.0564 (15)−0.0254 (13)−0.0063 (13)0.0066 (12)
F30.078 (2)0.0642 (16)0.090 (2)−0.0206 (15)0.0336 (17)0.0029 (14)
F40.130 (3)0.147 (3)0.077 (2)−0.078 (3)−0.058 (2)0.020 (2)
F50.111 (3)0.080 (2)0.097 (2)−0.0184 (18)−0.010 (2)−0.0524 (18)
F60.115 (4)0.209 (4)0.083 (2)−0.081 (3)0.050 (2)−0.072 (3)
P60.0363 (6)0.0299 (4)0.0314 (4)−0.0031 (4)−0.0105 (4)−0.0059 (3)
F70.073 (2)0.0477 (12)0.0398 (12)0.0020 (12)0.0014 (11)−0.0134 (10)
F80.0439 (15)0.0325 (10)0.0479 (12)−0.0087 (9)−0.0114 (10)−0.0020 (9)
F90.0395 (15)0.0371 (11)0.0573 (13)−0.0106 (9)−0.0181 (11)0.0044 (9)
F100.0555 (16)0.0330 (10)0.0344 (11)−0.0018 (10)−0.0125 (10)−0.0005 (8)
F110.0559 (17)0.0439 (11)0.0396 (11)−0.0137 (11)0.0017 (10)−0.0133 (9)
F120.0451 (16)0.0426 (12)0.0727 (15)−0.0012 (10)−0.0276 (12)−0.0182 (11)
Cl10.0591 (18)0.0735 (14)0.0746 (15)−0.0256 (12)0.0009 (12)−0.0276 (12)
Cl20.0491 (17)0.1032 (19)0.0864 (18)−0.0296 (14)0.0163 (13)−0.0522 (15)
C1090.084 (7)0.040 (4)0.057 (5)−0.043 (5)−0.004 (5)−0.004 (4)

Geometric parameters (Å, °)

Cu1—P12.2573 (9)C22—H220.9500
Cu1—P22.2922 (11)C23—H230.9500
Cu1—N12.169 (3)C26—H260.9500
Cu1—N42.103 (2)C27—H270.9500
Cu2—P42.3070 (10)C28—H280.9500
Cu2—N72.194 (3)C29—H290.9500
Cu2—N102.063 (3)C30—H300.9500
Cu2—P32.2252 (8)C32—H320.9500
Cl1—C1091.669 (9)C33—H330.9500
Cl2—C1091.664 (11)C34—H340.9500
P1—C71.828 (3)C35—H350.9500
P1—C11.831 (4)C36—H360.9500
P1—C131.824 (4)C37—H370.9500
P2—C311.837 (3)C40—H400.9500
P2—C191.845 (3)C41—H41A0.9900
P2—C251.829 (3)C41—H41B0.9900
P3—C671.829 (4)C43—H430.9500
P3—C611.832 (3)C44—H440.9500
P3—C551.828 (3)C45—H450.9500
P4—C851.825 (3)C46—H460.9500
P4—C731.834 (3)C47—H470.9500
P4—C791.824 (4)C48—H48A0.9900
P5—F51.588 (3)C48—H48B0.9900
P5—F41.590 (4)C50—H500.9500
P5—F31.569 (4)C51—H510.9500
P5—F61.594 (4)C52—H520.9500
P5—F11.561 (4)C53—H530.9500
P5—F21.614 (3)C54—H540.9500
P6—F71.596 (2)C55—C601.397 (5)
P6—F101.598 (2)C55—C561.390 (6)
P6—F81.615 (2)C56—C571.391 (5)
P6—F91.614 (3)C57—C581.377 (5)
P6—F111.598 (2)C58—C591.384 (6)
P6—F121.598 (3)C59—C601.385 (5)
O1—C141.396 (3)C61—C661.398 (4)
O1—C241.399 (4)C61—C621.385 (4)
O2—C721.393 (4)C62—C631.382 (5)
O2—C781.400 (3)C63—C641.387 (5)
N1—N21.321 (4)C64—C651.382 (6)
N1—C381.362 (4)C65—C661.389 (5)
N2—N31.332 (4)C67—C681.394 (5)
N3—C411.478 (5)C67—C721.413 (5)
N3—C371.358 (4)C68—C691.380 (6)
N4—C391.365 (4)C69—C701.398 (5)
N4—N51.320 (3)C70—C711.400 (5)
N5—N61.347 (4)C71—C721.377 (6)
N6—C401.352 (4)C73—C741.402 (4)
N6—C481.475 (4)C73—C781.408 (4)
N7—C921.361 (4)C74—C751.399 (4)
N7—N81.323 (4)C75—C761.383 (4)
N8—N91.345 (4)C76—C771.397 (4)
N9—C911.344 (5)C77—C781.385 (4)
N9—C951.487 (4)C79—C841.403 (4)
N10—N111.319 (4)C79—C801.407 (5)
N10—C931.375 (4)C80—C811.385 (5)
N11—N121.336 (4)C81—C821.389 (5)
N12—C1021.481 (5)C82—C831.382 (5)
N12—C941.348 (4)C83—C841.389 (5)
C1—C21.398 (4)C85—C901.393 (4)
C1—C61.393 (5)C85—C861.397 (5)
C2—C31.399 (5)C86—C871.380 (4)
C3—C41.376 (5)C87—C881.393 (4)
C4—C51.385 (5)C88—C891.380 (5)
C5—C61.393 (5)C89—C901.391 (4)
C7—C121.386 (5)C91—C921.382 (4)
C7—C81.392 (4)C92—C931.447 (5)
C8—C91.397 (5)C93—C941.364 (5)
C9—C101.367 (6)C95—C961.532 (5)
C10—C111.377 (6)C96—C971.392 (5)
C11—C121.406 (5)C96—C1011.408 (6)
C13—C181.403 (4)C97—C981.378 (7)
C13—C141.395 (6)C98—C991.388 (7)
C14—C151.380 (5)C99—C1001.373 (6)
C15—C161.387 (4)C100—C1011.372 (6)
C16—C171.386 (6)C102—C1031.509 (5)
C17—C181.385 (5)C103—C1081.400 (5)
C19—C241.401 (4)C103—C1041.388 (4)
C19—C201.407 (5)C104—C1051.381 (5)
C20—C211.391 (5)C105—C1061.379 (6)
C21—C221.390 (4)C106—C1071.387 (6)
C22—C231.391 (5)C107—C1081.384 (5)
C23—C241.387 (5)C56—H560.9500
C25—C301.403 (4)C57—H570.9500
C25—C261.384 (5)C58—H580.9500
C26—C271.395 (5)C59—H590.9500
C27—C281.387 (6)C60—H600.9500
C28—C291.389 (6)C62—H620.9500
C29—C301.385 (5)C63—H630.9500
C31—C321.394 (6)C64—H640.9500
C31—C361.392 (5)C65—H650.9500
C32—C331.393 (4)C66—H660.9500
C33—C341.385 (5)C68—H680.9500
C34—C351.370 (6)C69—H690.9500
C35—C361.394 (4)C70—H700.9500
C37—C381.373 (6)C71—H710.9500
C38—C391.446 (4)C74—H740.9500
C39—C401.372 (4)C75—H750.9500
C41—C421.505 (5)C76—H760.9500
C42—C431.403 (6)C77—H770.9500
C42—C471.395 (4)C80—H800.9500
C43—C441.377 (6)C81—H810.9500
C44—C451.394 (6)C82—H820.9500
C45—C461.385 (7)C83—H830.9500
C46—C471.380 (6)C84—H840.9500
C48—C491.520 (5)C86—H860.9500
C49—C541.391 (5)C87—H870.9500
C49—C501.383 (6)C88—H880.9500
C50—C511.401 (6)C89—H890.9500
C51—C521.374 (5)C90—H900.9500
C52—C531.391 (6)C91—H910.9500
C53—C541.404 (6)C94—H940.9500
C2—H20.9500C95—H95B0.9900
C3—H30.9500C95—H95A0.9900
C4—H40.9500C97—H970.9500
C5—H50.9500C98—H980.9500
C6—H60.9500C99—H990.9500
C8—H80.9500C100—H1000.9500
C9—H90.9500C101—H1010.9500
C10—H100.9500C102—H10E0.9900
C11—H110.9500C102—H10D0.9900
C12—H120.9500C104—H1040.9500
C15—H150.9500C105—H1050.9500
C16—H160.9500C106—H1060.9500
C17—H170.9500C107—H1070.9500
C18—H180.9500C108—H1080.9500
C20—H200.9500C109—H10A0.9900
C21—H210.9500C109—H10B0.9900
Cu1···O13.285 (2)C46···H33ii2.8300
Cu2···O23.271 (2)C46···H52.8300
Cu1···H63.2600C47···H53.0200
Cu1···H303.3500C47···H41Biii2.8200
Cu1···H363.0700C51···H16ix2.8000
Cu1···H83.2600C52···H742.7300
Cu2···H842.9300C52···H16ix2.8100
Cu2···H663.1100C53···H743.0100
Cu2···H563.4100C55···H622.7100
Cl1···H973.0900C59···H99xi3.0400
P2···C143.429 (3)C60···H622.9100
P3···P43.7994 (11)C61···H682.6200
P4···N73.364 (3)C62···H98xi3.0700
P4···N103.478 (3)C62···H682.9300
P4···C723.369 (3)C65···H100xii3.0200
P4···P33.7994 (11)C67···H843.0600
P6···H94i3.1200C67···H602.6400
F1···C21ii3.284 (4)C70···H10Bviii2.9900
F2···C21ii3.367 (4)C72···H602.9700
F2···C373.346 (5)C73···H22ii2.9300
F2···C47iii3.294 (4)C73···H863.0500
F3···C403.284 (6)C73···H803.0000
F3···C373.297 (4)C74···H22ii2.9500
F5···C40iv3.194 (4)C74···H803.0300
F6···C48iv3.314 (5)C74···H863.0600
F8···C94i3.215 (5)C75···H22ii2.9500
F9···C94i3.228 (4)C75···H83.0800
F11···C53iv3.285 (5)C76···H22ii2.9400
F11···C54iv3.182 (4)C76···H82.9400
F11···C4iii3.142 (4)C77···H712.9300
F11···C3iii3.298 (4)C77···H22ii2.9100
F12···C81iv3.220 (4)C78···H712.6000
F1···H1072.4600C78···H22ii2.9000
F1···H21ii2.6500C79···H902.6300
F2···H372.4600C80···H902.8800
F2···H21ii2.6700C80···H92.9500
F2···H47iii2.5600C82···H1003.1000
F3···H372.4800C83···H95Axii3.0700
F3···H402.6000C83···H1012.9600
F4···H50iv2.7100C84···H1013.0400
F4···H46iii2.8200C85···H742.7300
F5···H40iv2.5400C86···H742.9000
F6···H48Aiv2.4200C87···H523.0200
F7···H65v2.7800C88···H17ix3.0800
F7···H64v2.8300C88···H522.9700
F8···H94i2.4700C89···H523.0500
F8···H54iv2.8500C96···H69xii2.9000
F8···H81iv2.6000C97···H69xii3.0200
F9···H94i2.2900C98···H893.0200
F9···H104i2.7100C99···H62xiii2.9400
F10···H64v2.4400C100···H902.8700
F10···H3iii2.7000C101···H83xii2.9700
F11···H3iii2.8100C101···H902.8100
F11···H53iv2.8200C103···H872.9400
F11···H54iv2.6200C104···H872.8900
F11···H4iii2.4900C104···H48Bii2.9400
F12···H81iv2.6300C105···H872.8300
O1···Cu13.285 (2)C106···H28iv2.8400
O1···C73.085 (5)C106···H872.8300
O1···C123.230 (4)C107···H872.8900
O2···Cu23.271 (2)C108···H872.9400
O2···C553.180 (4)H2···C72.7400
O2···C603.338 (4)H2···C122.9000
N1···C392.406 (4)H3···F10iii2.7000
N1···N42.737 (3)H3···F11iii2.8100
N2···C63.345 (4)H4···F11iii2.4900
N3···C33vi3.292 (4)H5···C473.0200
N4···N12.737 (3)H5···C462.8300
N4···C382.405 (4)H5···C443.0400
N7···N102.711 (4)H5···C452.8400
N7···C932.404 (5)H6···Cu13.2600
N7···P43.364 (3)H6···N12.7900
N8···C1013.267 (4)H6···N22.4800
N8···C843.423 (5)H8···Cu13.2600
N10···C863.340 (4)H8···C762.9400
N10···N72.711 (4)H8···N42.9000
N10···P43.478 (3)H8···C753.0800
N10···C922.409 (4)H9···C802.9500
N11···C23ii3.211 (4)H9···H802.5300
N1···H62.7900H10A···F9i2.4100
N2···H26vi2.7500H10A···F10i2.7500
N2···H62.4800H10D···C9ii2.8100
N3···H432.8300H10D···C8ii3.0800
N4···H302.7600H10D···H1042.4900
N4···H82.9000H10E···H1082.4300
N5···H302.7600H12···C132.7400
N7···H662.7400H12···C143.0200
N8···H662.8000H12···H57vii2.4000
N8···H1012.8100H15···C232.8600
N8···H842.8700H15···H44vii2.4600
N11···H23ii2.7600H15···C44vii3.0400
C2···C773.584 (5)H15···C242.6000
C3···F11iii3.298 (4)H16···C51viii2.8000
C4···F11iii3.142 (4)H16···C52viii2.8100
C5···C443.453 (6)H16···H45vii2.5700
C5···C453.487 (6)H17···C88viii3.0800
C6···C183.558 (6)H18···C62.9500
C6···N23.345 (4)H18···C23.0200
C7···O13.085 (5)H18···C12.5900
C8···C102vii3.594 (6)H20···C252.5500
C9···C102vii3.474 (6)H20···C262.8400
C12···C143.496 (5)H20···C303.0500
C12···O13.230 (4)H21···F1vii2.6500
C14···P23.429 (3)H21···F2vii2.6700
C14···C123.496 (5)H22···C78vii2.9000
C14···C313.461 (4)H22···C75vii2.9500
C15···C57vii3.471 (5)H22···C76vii2.9400
C15···C323.291 (4)H22···C77vii2.9100
C15···C193.571 (4)H22···C74vii2.9500
C15···C58vii3.574 (5)H22···C73vii2.9300
C15···C233.412 (4)H23···N11vii2.7600
C16···C58vii3.488 (5)H26···H41Avi2.4300
C16···C51viii3.585 (4)H26···C323.0200
C16···C52viii3.555 (4)H26···N2vi2.7500
C17···C88viii3.567 (5)H26···C312.6800
C18···C63.558 (6)H28···C106iv2.8400
C19···C153.571 (4)H30···N42.7600
C20···C263.556 (5)H30···Cu13.3500
C20···C303.510 (5)H30···N52.7600
C21···F2vii3.367 (4)H32···C44vii3.0800
C21···F1vii3.284 (4)H32···C202.9700
C23···C153.412 (4)H32···C192.6600
C23···N11vii3.211 (4)H33···C46vii2.8300
C26···C203.556 (5)H33···C45vii2.9500
C26···C35vi3.542 (6)H35···C26vi2.7500
C28···C106iv3.541 (5)H35···C25vi2.9900
C30···C203.510 (5)H35···C28vi3.0900
C31···C143.461 (4)H35···C27vi2.8000
C32···C41vi3.546 (5)H36···Cu13.0700
C32···C153.291 (4)H37···F32.4800
C33···C37vi3.445 (5)H37···F22.4600
C33···N3vi3.292 (4)H40···H502.5600
C33···C41vi3.489 (5)H40···F32.6000
C34···C37vi3.416 (5)H40···F5iv2.5400
C35···C26vi3.542 (6)H41A···H472.3400
C37···C34vi3.416 (5)H41A···H26vi2.4300
C37···C33vi3.445 (5)H41A···C32vi2.9000
C37···F23.346 (5)H41B···C47iii2.8200
C37···F33.297 (4)H41B···C42iii2.9900
C40···F33.284 (6)H43···C21ii3.0100
C40···F5iv3.194 (4)H43···N32.8300
C40···C503.323 (5)H43···C373.0700
C41···C32vi3.546 (5)H44···H15ii2.4600
C41···C33vi3.489 (5)H45···H16ii2.5700
C44···C53.453 (6)H46···F4iii2.8200
C45···C53.487 (6)H46···H48Axi2.4700
C47···F2iii3.294 (4)H47···F2iii2.5600
C48···F6iv3.314 (5)H47···H41A2.3400
C50···C403.323 (5)H48A···H502.5800
C51···C16ix3.585 (4)H48A···F6iv2.4200
C52···C16ix3.555 (4)H48A···H46xiii2.4700
C53···F11iv3.285 (5)H48B···C104vii2.9400
C54···F11iv3.182 (4)H48B···H542.3700
C55···O23.180 (4)H50···H48A2.5800
C57···C15ii3.471 (5)H50···F4iv2.7100
C58···C15ii3.574 (5)H50···H402.5600
C58···C16ii3.488 (5)H50···C402.9900
C60···C723.495 (5)H52···C893.0500
C60···O23.338 (4)H52···C873.0200
C62···C683.565 (6)H52···C882.9700
C63···C63x3.590 (5)H53···F11iv2.8200
C67···C843.459 (4)H54···H48B2.3700
C68···C623.565 (6)H54···F11iv2.6200
C68···C843.590 (4)H54···F8iv2.8500
C71···C773.470 (4)H56···Cu23.4100
C71···C733.566 (4)H57···H12ii2.4000
C72···C793.468 (4)H58···C16ii2.9900
C72···C603.495 (5)H59···F12iii2.7400
C72···P43.369 (3)H59···F11iii2.5400
C73···C713.566 (4)H60···C672.6400
C74···C863.337 (5)H60···C722.9700
C77···C23.584 (5)H62···C552.7100
C77···C713.470 (4)H62···C602.9100
C79···C723.468 (4)H62···C99xi2.9400
C80···C903.447 (5)H62···H99xi2.3600
C81···F12iv3.220 (4)H64···F7xiv2.8300
C84···C673.459 (4)H64···F10xiv2.4400
C84···C683.590 (4)H65···F7xiv2.7800
C84···N83.423 (5)H66···Cu23.1100
C85···C923.594 (5)H66···N72.7400
C86···C933.407 (5)H66···N82.8000
C86···N103.340 (4)H68···C612.6200
C86···C743.337 (5)H68···C622.9300
C87···C943.574 (5)H69···C96xii2.9000
C88···C17ix3.567 (5)H69···C97xii3.0200
C90···C803.447 (5)H70···C113.0700
C90···C1013.568 (5)H71···C83.0700
C92···C853.594 (5)H71···C772.9300
C93···C863.407 (5)H71···C782.6000
C94···F8i3.215 (5)H71···C93.0600
C94···F9i3.228 (4)H74···C852.7300
C94···C1043.454 (5)H74···C862.9000
C94···C873.574 (5)H74···C522.7300
C1···H773.0800H74···C533.0100
C1···H182.5900H76···C382.9700
C101···C903.568 (5)H77···C13.0800
C101···N83.267 (4)H77···C22.9400
C102···C8ii3.594 (6)H77···C43.0400
C2···H183.0200H77···C32.9200
C2···H772.9400H80···C743.0300
C102···C9ii3.474 (6)H80···H92.5300
C3···H772.9200H80···C733.0000
C4···H773.0400H81···F8iv2.6000
C104···C943.454 (5)H81···F12iv2.6300
C4···H105viii3.0400H83···H101xii2.2500
C5···H105viii2.9200H83···C101xii2.9700
C6···H182.9500H84···C673.0600
C106···C28iv3.541 (5)H84···Cu22.9300
C7···H22.7400H84···N82.8700
C8···H10Dvii3.0800H86···C733.0500
C8···H713.0700H86···C743.0600
C9···H713.0600H87···C1082.9400
C109···F10i3.216 (11)H87···C1032.9400
C9···H10Dvii2.8100H87···C1042.8900
C109···F9i3.362 (9)H87···C1052.8300
C11···H703.0700H87···C1062.8300
C12···H22.9000H87···C1072.8900
C13···H122.7400H88···C17ix3.0800
C14···H123.0200H89···C983.0200
C16···H58vii2.9900H90···C792.6300
C17···H88viii3.0800H90···C802.8800
C19···H322.6600H90···C1012.8100
C19···H108vii3.0600H90···C1002.8700
C20···H108vii2.9000H94···F8i2.4700
C20···H322.9700H94···P6i3.1200
C21···H43vii3.0100H94···F9i2.2900
C21···H108vii2.8900H95A···C83xii3.0700
C22···H108vii3.0200H95B···H972.3800
C23···H152.8600H97···H95B2.3800
C24···H152.6000H97···Cl13.0900
C25···H202.5500H98···C62xiii3.0700
C25···H35vi2.9900H99···C59xiii3.0400
C26···H202.8400H99···H62xiii2.3600
C26···H35vi2.7500H100···C65xii3.0200
C27···H35vi2.8000H100···C823.1000
C28···H106iv3.1000H101···N82.8100
C28···H35vi3.0900H101···C832.9600
C30···H203.0500H101···C843.0400
C31···H262.6800H101···H83xii2.2500
C32···H41Avi2.9000H104···H10D2.4900
C32···H263.0200H104···F9i2.7100
C37···H433.0700H105···C4ix3.0400
C38···H762.9700H105···C5ix2.9200
C40···H502.9900H106···C28iv3.1000
C42···H41Biii2.9900H107···F12.4600
C44···H53.0400H108···C19ii3.0600
C44···H32ii3.0800H108···C20ii2.9000
C44···H15ii3.0400H108···C21ii2.8900
C45···H52.8400H108···C22ii3.0200
C45···H33ii2.9500H108···H10E2.4300
P1—Cu1—P2114.87 (4)C25—C30—H30120.00
P1—Cu1—N1114.00 (7)C33—C32—H32120.00
P1—Cu1—N4119.47 (7)C31—C32—H32120.00
P2—Cu1—N1112.53 (7)C32—C33—H33120.00
P2—Cu1—N4111.50 (8)C34—C33—H33120.00
N1—Cu1—N479.66 (10)C33—C34—H34120.00
P3—Cu2—N10131.32 (7)C35—C34—H34120.00
P4—Cu2—N796.69 (7)C36—C35—H35120.00
P4—Cu2—N10105.32 (8)C34—C35—H35120.00
N7—Cu2—N1079.04 (10)C31—C36—H36120.00
P3—Cu2—P4113.92 (4)C35—C36—H36120.00
P3—Cu2—N7121.67 (7)C38—C37—H37128.00
C1—P1—C13101.54 (15)N3—C37—H37128.00
Cu1—P1—C1120.97 (11)N6—C40—H40128.00
Cu1—P1—C7113.88 (10)C39—C40—H40128.00
Cu1—P1—C13108.99 (11)C42—C41—H41B109.00
C1—P1—C7103.58 (15)C42—C41—H41A109.00
C7—P1—C13106.41 (16)H41A—C41—H41B108.00
C25—P2—C31104.88 (14)N3—C41—H41B109.00
Cu1—P2—C19119.85 (10)N3—C41—H41A109.00
Cu1—P2—C25115.28 (13)C44—C43—H43119.00
C19—P2—C31103.54 (16)C42—C43—H43119.00
C19—P2—C25100.26 (16)C43—C44—H44120.00
Cu1—P2—C31111.27 (13)C45—C44—H44120.00
C55—P3—C61103.64 (14)C46—C45—H45120.00
Cu2—P3—C67109.47 (10)C44—C45—H45120.00
Cu2—P3—C61116.82 (10)C45—C46—H46120.00
Cu2—P3—C55118.22 (11)C47—C46—H46120.00
C55—P3—C67104.27 (16)C42—C47—H47120.00
C61—P3—C67102.65 (16)C46—C47—H47120.00
Cu2—P4—C73120.05 (10)N6—C48—H48A110.00
Cu2—P4—C79113.76 (11)N6—C48—H48B110.00
Cu2—P4—C85108.35 (13)C49—C48—H48B110.00
C73—P4—C79104.56 (15)H48A—C48—H48B108.00
C73—P4—C85104.27 (13)C49—C48—H48A110.00
C79—P4—C85104.45 (15)C49—C50—H50119.00
F2—P5—F387.99 (15)C51—C50—H50120.00
F1—P5—F289.42 (15)C52—C51—H51120.00
F1—P5—F392.0 (2)C50—C51—H51120.00
F1—P5—F4176.3 (2)C53—C52—H52120.00
F1—P5—F591.19 (18)C51—C52—H52120.00
F1—P5—F689.7 (2)C52—C53—H53120.00
F5—P5—F691.6 (2)C54—C53—H53120.00
F3—P5—F6176.9 (2)C49—C54—H54120.00
F3—P5—F491.3 (2)C53—C54—H54120.00
F3—P5—F590.90 (18)P3—C55—C60122.7 (3)
F2—P5—F5178.8 (2)C56—C55—C60118.8 (3)
F4—P5—F590.5 (2)P3—C55—C56118.5 (2)
F4—P5—F686.9 (2)C55—C56—C57120.2 (3)
F2—P5—F689.5 (2)C56—C57—C58120.7 (4)
F2—P5—F488.99 (18)C57—C58—C59119.4 (3)
F7—P6—F989.78 (14)C58—C59—C60120.5 (3)
F7—P6—F889.80 (11)C55—C60—C59120.3 (4)
F11—P6—F1290.21 (14)P3—C61—C66119.1 (2)
F7—P6—F1290.16 (14)P3—C61—C62122.3 (2)
F8—P6—F989.85 (12)C62—C61—C66118.6 (3)
F8—P6—F10179.08 (12)C61—C62—C63121.1 (3)
F8—P6—F1189.43 (11)C62—C63—C64120.2 (3)
F9—P6—F1189.85 (13)C63—C64—C65119.5 (3)
F7—P6—F1091.06 (12)C64—C65—C66120.3 (3)
F7—P6—F11179.14 (13)C61—C66—C65120.4 (3)
F10—P6—F1290.30 (13)P3—C67—C68124.5 (3)
F9—P6—F12179.87 (12)P3—C67—C72117.9 (3)
F10—P6—F1189.71 (11)C68—C67—C72117.2 (4)
F8—P6—F1290.03 (12)C67—C68—C69121.3 (3)
F9—P6—F1089.82 (12)C68—C69—C70120.4 (3)
C14—O1—C24117.6 (2)C69—C70—C71119.6 (4)
C72—O2—C78117.9 (2)C70—C71—C72119.0 (3)
Cu1—N1—N2138.63 (19)O2—C72—C71122.7 (3)
Cu1—N1—C38110.6 (2)O2—C72—C67114.9 (3)
N2—N1—C38109.1 (3)C67—C72—C71122.4 (3)
N1—N2—N3106.7 (2)P4—C73—C78119.1 (2)
N2—N3—C37111.9 (3)P4—C73—C74123.5 (2)
C37—N3—C41127.3 (3)C74—C73—C78117.3 (3)
N2—N3—C41120.7 (3)C73—C74—C75120.8 (3)
N5—N4—C39109.8 (2)C74—C75—C76120.7 (3)
Cu1—N4—C39112.37 (18)C75—C76—C77119.6 (3)
Cu1—N4—N5136.3 (2)C76—C77—C78119.6 (3)
N4—N5—N6106.0 (2)O2—C78—C77118.7 (2)
N5—N6—C40111.9 (2)O2—C78—C73119.1 (2)
C40—N6—C48127.4 (3)C73—C78—C77122.1 (3)
N5—N6—C48120.0 (2)C80—C79—C84118.6 (3)
Cu2—N7—C92110.05 (19)P4—C79—C80122.8 (2)
N8—N7—C92109.6 (2)P4—C79—C84118.6 (3)
Cu2—N7—N8137.6 (2)C79—C80—C81120.6 (3)
N7—N8—N9106.1 (2)C80—C81—C82119.9 (4)
C91—N9—C95128.6 (3)C81—C82—C83120.3 (3)
N8—N9—C91112.0 (2)C82—C83—C84120.4 (3)
N8—N9—C95118.8 (3)C79—C84—C83120.2 (3)
Cu2—N10—N11135.5 (2)P4—C85—C90121.1 (2)
N11—N10—C93108.8 (3)C86—C85—C90118.5 (3)
Cu2—N10—C93114.3 (2)P4—C85—C86119.4 (2)
N10—N11—N12106.7 (2)C85—C86—C87120.9 (3)
C94—N12—C102127.0 (3)C86—C87—C88120.0 (3)
N11—N12—C102120.9 (3)C87—C88—C89119.9 (3)
N11—N12—C94111.8 (3)C88—C89—C90119.9 (3)
P1—C1—C2123.1 (3)C85—C90—C89120.8 (3)
C2—C1—C6119.1 (3)N9—C91—C92104.4 (3)
P1—C1—C6117.8 (2)N7—C92—C93117.7 (3)
C1—C2—C3120.2 (3)C91—C92—C93134.3 (3)
C2—C3—C4120.1 (3)N7—C92—C91107.8 (3)
C3—C4—C5120.3 (3)N10—C93—C92117.3 (3)
C4—C5—C6120.1 (3)N10—C93—C94108.1 (3)
C1—C6—C5120.3 (3)C92—C93—C94134.4 (3)
P1—C7—C8117.5 (2)N12—C94—C93104.6 (3)
P1—C7—C12123.4 (3)N9—C95—C96110.4 (3)
C8—C7—C12119.1 (3)C95—C96—C97120.4 (4)
C7—C8—C9120.0 (3)C95—C96—C101121.1 (3)
C8—C9—C10120.7 (4)C97—C96—C101118.5 (4)
C9—C10—C11120.1 (4)C96—C97—C98120.0 (5)
C10—C11—C12120.0 (4)C97—C98—C99120.7 (4)
C7—C12—C11120.2 (4)C98—C99—C100119.9 (5)
P1—C13—C14118.0 (2)C99—C100—C101120.0 (5)
P1—C13—C18123.7 (3)C96—C101—C100120.9 (3)
C14—C13—C18117.5 (3)N12—C102—C103111.1 (3)
O1—C14—C15122.4 (3)C102—C103—C104120.8 (3)
O1—C14—C13114.7 (3)C104—C103—C108118.9 (3)
C13—C14—C15122.9 (3)C102—C103—C108120.3 (3)
C14—C15—C16118.1 (4)C103—C104—C105120.5 (4)
C15—C16—C17121.0 (3)C104—C105—C106120.4 (4)
C16—C17—C18120.0 (3)C105—C106—C107119.9 (4)
C13—C18—C17120.5 (4)C106—C107—C108120.0 (4)
C20—C19—C24116.8 (3)C103—C108—C107120.3 (3)
P2—C19—C20122.7 (2)C57—C56—H56120.00
P2—C19—C24120.4 (2)C55—C56—H56120.00
C19—C20—C21121.5 (3)C56—C57—H57120.00
C20—C21—C22119.8 (3)C58—C57—H57120.00
C21—C22—C23120.3 (3)C59—C58—H58120.00
C22—C23—C24119.2 (3)C57—C58—H58120.00
C19—C24—C23122.4 (3)C58—C59—H59120.00
O1—C24—C23118.4 (3)C60—C59—H59120.00
O1—C24—C19119.1 (2)C59—C60—H60120.00
P2—C25—C30116.9 (2)C55—C60—H60120.00
C26—C25—C30119.2 (3)C61—C62—H62119.00
P2—C25—C26123.8 (3)C63—C62—H62120.00
C25—C26—C27120.0 (4)C64—C63—H63120.00
C26—C27—C28120.7 (4)C62—C63—H63120.00
C27—C28—C29119.4 (4)C63—C64—H64120.00
C28—C29—C30120.2 (4)C65—C64—H64120.00
C25—C30—C29120.5 (3)C66—C65—H65120.00
C32—C31—C36118.6 (3)C64—C65—H65120.00
P2—C31—C36118.2 (3)C61—C66—H66120.00
P2—C31—C32123.2 (3)C65—C66—H66120.00
C31—C32—C33120.4 (3)C67—C68—H68119.00
C32—C33—C34120.3 (4)C69—C68—H68119.00
C33—C34—C35119.7 (3)C70—C69—H69120.00
C34—C35—C36120.5 (3)C68—C69—H69120.00
C31—C36—C35120.5 (4)C71—C70—H70120.00
N3—C37—C38103.8 (3)C69—C70—H70120.00
N1—C38—C39117.9 (3)C70—C71—H71120.00
C37—C38—C39133.5 (3)C72—C71—H71121.00
N1—C38—C37108.5 (3)C73—C74—H74120.00
N4—C39—C40108.0 (3)C75—C74—H74120.00
C38—C39—C40134.4 (3)C76—C75—H75120.00
N4—C39—C38117.6 (3)C74—C75—H75120.00
N6—C40—C39104.4 (3)C77—C76—H76120.00
N3—C41—C42112.3 (3)C75—C76—H76120.00
C41—C42—C47120.3 (3)C78—C77—H77120.00
C43—C42—C47118.2 (4)C76—C77—H77120.00
C41—C42—C43121.5 (3)C79—C80—H80120.00
C42—C43—C44121.4 (4)C81—C80—H80120.00
C43—C44—C45119.7 (4)C82—C81—H81120.00
C44—C45—C46119.6 (4)C80—C81—H81120.00
C45—C46—C47120.7 (4)C83—C82—H82120.00
C42—C47—C46120.5 (4)C81—C82—H82120.00
N6—C48—C49109.9 (3)C84—C83—H83120.00
C48—C49—C50121.0 (3)C82—C83—H83120.00
C50—C49—C54119.2 (4)C79—C84—H84120.00
C48—C49—C54119.8 (3)C83—C84—H84120.00
C49—C50—C51121.0 (3)C87—C86—H86120.00
C50—C51—C52119.4 (4)C85—C86—H86120.00
C51—C52—C53120.6 (4)C86—C87—H87120.00
C52—C53—C54119.6 (3)C88—C87—H87120.00
C49—C54—C53120.1 (4)C87—C88—H88120.00
C1—C2—H2120.00C89—C88—H88120.00
C3—C2—H2120.00C90—C89—H89120.00
C4—C3—H3120.00C88—C89—H89120.00
C2—C3—H3120.00C85—C90—H90120.00
C5—C4—H4120.00C89—C90—H90120.00
C3—C4—H4120.00N9—C91—H91128.00
C4—C5—H5120.00C92—C91—H91128.00
C6—C5—H5120.00N12—C94—H94128.00
C5—C6—H6120.00C93—C94—H94128.00
C1—C6—H6120.00N9—C95—H95B110.00
C9—C8—H8120.00N9—C95—H95A110.00
C7—C8—H8120.00H95A—C95—H95B108.00
C10—C9—H9120.00C96—C95—H95A110.00
C8—C9—H9120.00C96—C95—H95B110.00
C11—C10—H10120.00C96—C97—H97120.00
C9—C10—H10120.00C98—C97—H97120.00
C12—C11—H11120.00C99—C98—H98120.00
C10—C11—H11120.00C97—C98—H98120.00
C7—C12—H12120.00C98—C99—H99120.00
C11—C12—H12120.00C100—C99—H99120.00
C14—C15—H15121.00C101—C100—H100120.00
C16—C15—H15121.00C99—C100—H100120.00
C17—C16—H16119.00C96—C101—H101120.00
C15—C16—H16120.00C100—C101—H101120.00
C16—C17—H17120.00N12—C102—H10E109.00
C18—C17—H17120.00N12—C102—H10D109.00
C17—C18—H18120.00H10D—C102—H10E108.00
C13—C18—H18120.00C103—C102—H10D109.00
C19—C20—H20119.00C103—C102—H10E109.00
C21—C20—H20119.00C103—C104—H104120.00
C22—C21—H21120.00C105—C104—H104120.00
C20—C21—H21120.00C106—C105—H105120.00
C21—C22—H22120.00C104—C105—H105120.00
C23—C22—H22120.00C105—C106—H106120.00
C24—C23—H23120.00C107—C106—H106120.00
C22—C23—H23120.00C108—C107—H107120.00
C27—C26—H26120.00C106—C107—H107120.00
C25—C26—H26120.00C107—C108—H108120.00
C28—C27—H27120.00C103—C108—H108120.00
C26—C27—H27120.00Cl1—C109—Cl2121.8 (6)
C29—C28—H28120.00Cl1—C109—H10A107.00
C27—C28—H28120.00Cl1—C109—H10B107.00
C28—C29—H29120.00Cl2—C109—H10A107.00
C30—C29—H29120.00Cl2—C109—H10B107.00
C29—C30—H30120.00H10A—C109—H10B107.00
P2—Cu1—P1—C1−133.00 (12)N11—N10—C93—C92−175.4 (3)
P2—Cu1—P1—C7102.59 (15)Cu2—N10—C93—C94168.1 (2)
P2—Cu1—P1—C13−16.04 (12)Cu2—N10—N11—N12−164.6 (2)
N1—Cu1—P1—C1−1.03 (14)C93—N10—N11—N120.2 (3)
N1—Cu1—P1—C7−125.44 (16)Cu2—N10—C93—C92−7.0 (4)
N1—Cu1—P1—C13115.93 (14)N11—N10—C93—C94−0.3 (4)
N4—Cu1—P1—C190.46 (15)N10—N11—N12—C94−0.1 (4)
N4—Cu1—P1—C7−33.95 (17)N10—N11—N12—C102175.2 (3)
N4—Cu1—P1—C13−152.59 (14)C94—N12—C102—C10368.9 (5)
P1—Cu1—P2—C19−56.89 (11)N11—N12—C102—C103−105.6 (4)
P1—Cu1—P2—C25−176.78 (11)N11—N12—C94—C93−0.1 (4)
P1—Cu1—P2—C3163.98 (12)C102—N12—C94—C93−175.0 (3)
N1—Cu1—P2—C19170.44 (12)C6—C1—C2—C3−0.9 (5)
N1—Cu1—P2—C2550.56 (13)P1—C1—C2—C3−177.3 (3)
N1—Cu1—P2—C31−68.68 (13)P1—C1—C6—C5177.3 (3)
N4—Cu1—P2—C1983.05 (13)C2—C1—C6—C50.7 (5)
N4—Cu1—P2—C25−36.83 (13)C1—C2—C3—C40.4 (5)
N4—Cu1—P2—C31−156.08 (13)C2—C3—C4—C50.4 (5)
P1—Cu1—N1—N2−45.5 (3)C3—C4—C5—C6−0.7 (5)
P1—Cu1—N1—C38117.1 (2)C4—C5—C6—C10.1 (5)
P2—Cu1—N1—N287.6 (3)P1—C7—C8—C9179.9 (3)
P2—Cu1—N1—C38−109.9 (2)C8—C7—C12—C11−0.1 (6)
N4—Cu1—N1—N2−163.2 (3)C12—C7—C8—C9−0.8 (6)
N4—Cu1—N1—C38−0.7 (2)P1—C7—C12—C11179.2 (3)
P1—Cu1—N4—N577.3 (3)C7—C8—C9—C100.9 (6)
P1—Cu1—N4—C39−119.0 (2)C8—C9—C10—C11−0.1 (6)
P2—Cu1—N4—N5−60.6 (3)C9—C10—C11—C12−0.8 (6)
P2—Cu1—N4—C39103.1 (2)C10—C11—C12—C70.9 (6)
N1—Cu1—N4—N5−170.9 (3)P1—C13—C14—C15−169.5 (2)
N1—Cu1—N4—C39−7.2 (2)P1—C13—C14—O110.8 (3)
N7—Cu2—P4—C73−169.37 (13)C18—C13—C14—C150.4 (4)
N7—Cu2—P4—C7965.76 (13)P1—C13—C18—C17167.8 (3)
N7—Cu2—P4—C85−49.91 (12)C18—C13—C14—O1−179.3 (3)
N10—Cu2—P4—C73−88.94 (13)C14—C13—C18—C17−1.5 (5)
N10—Cu2—P4—C79146.19 (13)C13—C14—C15—C161.0 (5)
N10—Cu2—P4—C8530.52 (13)O1—C14—C15—C16−179.3 (3)
P3—Cu2—N7—N858.2 (3)C14—C15—C16—C17−1.4 (5)
P3—Cu2—N7—C92−143.6 (2)C15—C16—C17—C180.3 (5)
P4—Cu2—N7—N8−65.3 (3)C16—C17—C18—C131.2 (5)
P4—Cu2—N7—C9293.0 (2)C20—C19—C24—C23−0.3 (4)
N10—Cu2—N7—N8−169.7 (3)C20—C19—C24—O1175.8 (2)
N10—Cu2—N7—C92−11.4 (2)P2—C19—C20—C21178.2 (2)
P3—Cu2—N10—N11−63.2 (3)C24—C19—C20—C210.1 (4)
P3—Cu2—N10—C93132.7 (2)P2—C19—C24—O1−2.3 (4)
P4—Cu2—N10—N1180.0 (3)P2—C19—C24—C23−178.4 (2)
P4—Cu2—N10—C93−84.2 (2)C19—C20—C21—C220.3 (5)
N7—Cu2—N10—N11174.0 (3)C20—C21—C22—C23−0.4 (5)
N7—Cu2—N10—C939.9 (2)C21—C22—C23—C240.3 (5)
N10—Cu2—P3—C5534.68 (18)C22—C23—C24—C190.1 (4)
P4—Cu2—P3—C55−106.10 (15)C22—C23—C24—O1−176.0 (3)
P4—Cu2—P3—C61129.06 (14)C30—C25—C26—C271.9 (6)
P4—Cu2—P3—C6713.02 (11)P2—C25—C26—C27−174.3 (3)
N7—Cu2—P3—C55138.86 (17)C26—C25—C30—C29−1.6 (6)
N7—Cu2—P3—C6114.01 (17)P2—C25—C30—C29174.9 (3)
N7—Cu2—P3—C67−102.03 (14)C25—C26—C27—C28−0.3 (6)
P3—Cu2—P4—C7361.56 (12)C26—C27—C28—C29−1.6 (7)
N10—Cu2—P3—C61−90.16 (18)C27—C28—C29—C302.0 (7)
N10—Cu2—P3—C67153.79 (14)C28—C29—C30—C25−0.4 (7)
P3—Cu2—P4—C79−63.31 (11)P2—C31—C36—C35−177.4 (3)
P3—Cu2—P4—C85−178.99 (10)C32—C31—C36—C35−0.1 (5)
C7—P1—C1—C2−27.7 (3)P2—C31—C32—C33176.7 (2)
Cu1—P1—C1—C2−156.8 (2)C36—C31—C32—C33−0.5 (5)
Cu1—P1—C1—C626.7 (3)C31—C32—C33—C340.3 (5)
C7—P1—C13—C18122.1 (3)C32—C33—C34—C350.4 (5)
C7—P1—C1—C6155.8 (3)C33—C34—C35—C36−1.0 (5)
C13—P1—C1—C282.5 (3)C34—C35—C36—C310.9 (5)
C13—P1—C1—C6−93.9 (3)N3—C37—C38—N10.1 (4)
Cu1—P1—C7—C843.9 (3)N3—C37—C38—C39−175.3 (3)
Cu1—P1—C7—C12−135.4 (3)N1—C38—C39—N4−15.8 (5)
C1—P1—C7—C8−89.4 (3)N1—C38—C39—C40166.1 (4)
C1—P1—C7—C1291.3 (4)C37—C38—C39—N4159.3 (4)
C13—P1—C7—C8164.0 (3)C37—C38—C39—C40−18.8 (7)
C13—P1—C7—C12−15.3 (4)N4—C39—C40—N6−0.5 (4)
Cu1—P1—C13—C1454.6 (2)C38—C39—C40—N6177.8 (4)
Cu1—P1—C13—C18−114.7 (3)N3—C41—C42—C4352.2 (5)
C1—P1—C13—C14−176.7 (2)N3—C41—C42—C47−130.3 (4)
C1—P1—C13—C1814.1 (3)C41—C42—C43—C44178.8 (4)
C7—P1—C13—C14−68.7 (3)C47—C42—C43—C441.3 (6)
Cu1—P2—C19—C20−142.3 (2)C41—C42—C47—C46−178.0 (4)
Cu1—P2—C31—C3632.8 (3)C43—C42—C47—C46−0.5 (6)
C19—P2—C31—C32−14.3 (3)C42—C43—C44—C45−1.3 (7)
C19—P2—C31—C36162.8 (2)C43—C44—C45—C460.5 (7)
Cu1—P2—C19—C2435.7 (3)C44—C45—C46—C470.3 (7)
C25—P2—C19—C20−15.1 (3)C45—C46—C47—C42−0.3 (7)
C25—P2—C19—C24162.9 (2)N6—C48—C49—C50−73.4 (3)
C31—P2—C19—C2093.1 (3)N6—C48—C49—C54103.4 (3)
C31—P2—C19—C24−88.9 (2)C48—C49—C50—C51175.2 (3)
Cu1—P2—C25—C26−135.2 (3)C54—C49—C50—C51−1.7 (4)
Cu1—P2—C25—C3048.6 (3)C48—C49—C54—C53−176.7 (3)
C19—P2—C25—C2694.7 (4)C50—C49—C54—C530.3 (4)
C19—P2—C25—C30−81.6 (3)C49—C50—C51—C522.0 (4)
C31—P2—C25—C26−12.4 (4)C50—C51—C52—C53−0.9 (4)
C31—P2—C25—C30171.3 (3)C51—C52—C53—C54−0.5 (4)
Cu1—P2—C31—C32−144.4 (2)C52—C53—C54—C490.8 (4)
C25—P2—C31—C3290.4 (3)P3—C55—C56—C57−176.8 (3)
C25—P2—C31—C36−92.5 (3)C60—C55—C56—C572.0 (5)
C61—P3—C55—C5684.8 (3)P3—C55—C60—C59178.0 (3)
Cu2—P3—C55—C56−46.3 (3)C56—C55—C60—C59−0.7 (5)
Cu2—P3—C55—C60134.9 (2)C55—C56—C57—C58−1.7 (5)
C67—P3—C55—C56−168.1 (2)C56—C57—C58—C590.1 (5)
C67—P3—C55—C6013.1 (3)C57—C58—C59—C601.2 (5)
Cu2—P3—C61—C62158.3 (3)C58—C59—C60—C55−0.8 (5)
Cu2—P3—C61—C66−21.3 (4)P3—C61—C62—C63−179.4 (3)
C55—P3—C61—C6226.3 (4)C66—C61—C62—C630.1 (6)
C55—P3—C61—C66−153.2 (3)P3—C61—C66—C65−179.3 (3)
C67—P3—C61—C62−82.0 (4)C62—C61—C66—C651.2 (6)
C67—P3—C61—C6698.5 (3)C61—C62—C63—C64−0.8 (6)
Cu2—P3—C67—C68119.3 (2)C62—C63—C64—C650.2 (6)
Cu2—P3—C67—C72−53.1 (2)C63—C64—C65—C661.1 (6)
C55—P3—C67—C68−113.3 (3)C64—C65—C66—C61−1.8 (6)
C55—P3—C67—C7274.3 (2)P3—C67—C68—C69−171.4 (2)
C61—P3—C67—C68−5.5 (3)C72—C67—C68—C691.0 (4)
C61—P3—C67—C72−177.8 (2)P3—C67—C72—O2−11.2 (3)
C61—P3—C55—C60−94.0 (3)P3—C67—C72—C71170.1 (2)
C79—P4—C73—C74−90.3 (3)C68—C67—C72—O2175.8 (2)
C79—P4—C73—C7892.4 (2)C68—C67—C72—C71−2.9 (4)
C85—P4—C73—C7419.1 (3)C67—C68—C69—C701.6 (4)
C85—P4—C73—C78−158.2 (2)C68—C69—C70—C71−2.5 (4)
Cu2—P4—C79—C80178.2 (2)C69—C70—C71—C720.7 (4)
Cu2—P4—C79—C84−2.1 (3)C70—C71—C72—O2−176.6 (2)
C73—P4—C79—C8045.4 (3)C70—C71—C72—C672.0 (4)
C73—P4—C79—C84−134.9 (2)P4—C73—C74—C75−176.2 (3)
C85—P4—C79—C80−63.9 (3)C78—C73—C74—C751.2 (5)
C85—P4—C79—C84115.9 (3)P4—C73—C78—O20.5 (4)
Cu2—P4—C85—C86−69.6 (3)P4—C73—C78—C77176.0 (3)
Cu2—P4—C85—C9099.0 (3)C74—C73—C78—O2−177.0 (3)
C73—P4—C85—C8659.4 (3)C74—C73—C78—C77−1.5 (5)
C73—P4—C85—C90−132.1 (3)C73—C74—C75—C76−0.4 (6)
Cu2—P4—C73—C74140.6 (3)C74—C75—C76—C770.0 (6)
Cu2—P4—C73—C78−36.7 (3)C75—C76—C77—C78−0.3 (6)
C79—P4—C85—C86168.8 (3)C76—C77—C78—O2176.6 (3)
C79—P4—C85—C90−22.6 (4)C76—C77—C78—C731.1 (5)
C14—O1—C24—C1983.8 (3)P4—C79—C80—C81179.6 (2)
C14—O1—C24—C23−99.9 (3)C84—C79—C80—C81−0.1 (4)
C24—O1—C14—C13−152.5 (3)P4—C79—C84—C83−179.4 (2)
C24—O1—C14—C1527.7 (4)C80—C79—C84—C830.3 (4)
C72—O2—C78—C73−81.3 (3)C79—C80—C81—C820.1 (5)
C78—O2—C72—C67152.0 (2)C80—C81—C82—C83−0.2 (5)
C72—O2—C78—C77103.1 (3)C81—C82—C83—C840.4 (5)
C78—O2—C72—C71−29.4 (4)C82—C83—C84—C79−0.5 (5)
Cu1—N1—C38—C37−167.8 (2)P4—C85—C86—C87168.4 (3)
Cu1—N1—C38—C398.5 (4)C90—C85—C86—C87−0.5 (6)
Cu1—N1—N2—N3162.4 (2)P4—C85—C90—C89−167.4 (3)
C38—N1—N2—N3−0.3 (3)C86—C85—C90—C891.3 (6)
N2—N1—C38—C370.1 (4)C85—C86—C87—C88−0.6 (6)
N2—N1—C38—C39176.4 (3)C86—C87—C88—C891.0 (6)
N1—N2—N3—C370.4 (3)C87—C88—C89—C90−0.2 (6)
N1—N2—N3—C41−175.7 (3)C88—C89—C90—C85−1.0 (6)
N2—N3—C41—C4269.8 (4)N9—C91—C92—N7−0.6 (4)
N2—N3—C37—C38−0.3 (4)N9—C91—C92—C93−175.3 (4)
C41—N3—C37—C38175.5 (3)N7—C92—C93—N10−3.7 (5)
C37—N3—C41—C42−105.7 (4)N7—C92—C93—C94−177.1 (4)
N5—N4—C39—C38−177.7 (3)C91—C92—C93—N10170.7 (4)
C39—N4—N5—N6−0.9 (3)C91—C92—C93—C94−2.7 (8)
N5—N4—C39—C400.9 (4)N10—C93—C94—N120.2 (4)
Cu1—N4—N5—N6163.0 (2)C92—C93—C94—N12174.1 (4)
Cu1—N4—C39—C3814.2 (4)N9—C95—C96—C97112.2 (3)
Cu1—N4—C39—C40−167.2 (2)N9—C95—C96—C101−68.2 (4)
N4—N5—N6—C48172.0 (3)C95—C96—C97—C98−180.0 (3)
N4—N5—N6—C400.6 (3)C101—C96—C97—C980.4 (5)
N5—N6—C48—C49−97.9 (3)C95—C96—C101—C100179.3 (3)
N5—N6—C40—C39−0.1 (4)C97—C96—C101—C100−1.1 (5)
C48—N6—C40—C39−170.7 (3)C96—C97—C98—C990.7 (6)
C40—N6—C48—C4972.1 (4)C97—C98—C99—C100−1.1 (6)
Cu2—N7—N8—N9158.4 (2)C98—C99—C100—C1010.5 (6)
N8—N7—C92—C93176.1 (3)C99—C100—C101—C960.6 (6)
Cu2—N7—C92—C91−164.3 (2)N12—C102—C103—C104−84.6 (4)
Cu2—N7—C92—C9311.5 (4)N12—C102—C103—C10893.2 (4)
C92—N7—N8—N90.1 (3)C102—C103—C104—C105177.2 (4)
N8—N7—C92—C910.3 (4)C108—C103—C104—C105−0.5 (6)
N7—N8—N9—C91−0.5 (4)C102—C103—C108—C107−177.6 (4)
N7—N8—N9—C95−172.6 (3)C104—C103—C108—C1070.2 (6)
C95—N9—C91—C92171.8 (3)C103—C104—C105—C1060.3 (6)
N8—N9—C91—C920.7 (4)C104—C105—C106—C1070.3 (7)
C91—N9—C95—C96−89.1 (4)C105—C106—C107—C108−0.6 (6)
N8—N9—C95—C9681.5 (3)C106—C107—C108—C1030.4 (6)

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

Hydrogen-bond geometry (Å, °)

D—H···AD—HH···AD···AD—H···A
C4—H4···F11iii0.952.493.142 (4)126
C6—H6···N20.952.483.345 (4)151
C109—H10A···F9i0.99002.41003.362 (9)161.00
C37—H37···F20.952.463.346 (5)155
C37—H37···F30.952.483.297 (4)144
C40—H40···F5iv0.952.543.194 (4)126
C48—H48A···F6iv0.992.423.314 (5)149
C59—H59···F11iii0.952.543.443 (4)158
C64—H64···F10xiv0.952.443.379 (4)172
C94—H94···F8i0.952.473.215 (5)135
C94—H94···F9i0.952.293.228 (4)167
C107—H107···F10.952.463.394 (5)169

Symmetry codes: (iii) −x+1, −y+2, −z+1; (i) −x+2, −y+1, −z+1; (iv) −x+1, −y+1, −z+1; (xiv) x, y, z+1.

Footnotes

Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: IM2049).

References

  • Altomare, A., Burla, M. C., Camalli, M., Cascarano, G. L., Giacovazzo, C., Guagliardi, A., Moliterni, A. G. G., Polidori, G. & Spagna, R. (1999). J. Appl. Cryst.32, 115–119.
  • Cosier, J. & Glazer, A. M. (1986). J. Appl. Cryst.19, 105–107.
  • Monkowius, U., Ritter, S., König, B., Zabel, M. & Yersin, H. (2007). Eur. J. Inorg. Chem. pp. 4597–4606.
  • Sheldrick, G. M. (1997). SHELXL97 University of Göttingen, Germany. [PubMed]
  • Spek, A. L. (2003). J. Appl. Cryst.36, 7–13.
  • Stoe & Cie (1998). IPDS Software. Version 2.89. Stoe & Cie GmbH, Darmstadt, Germany.

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