Bis(hfac)-copper(II) complexes bridged by ­pyrimidines showing magnetic interactions

Crystals of bis(1,1,1,5,5,5-hexafluoropentane-2,4-dionato)bispyrimidinecopper(II) (1), bis(1,1,1,5,5,5-hexafluoropentane-2,4-dionato)bis(4-methylpyrimidine)copper(II) (2), bis(1,1,1,5,5,5-hexafluoropentane-2,4-dionato)bis(quinazoline)copper(II) (3) showed ferromagnetic interactions at extremely low temperature. Crystal structure analyses revealed that these complexes were catena-bis(1,1,1,5,5,5-hexafluoropentane-2,4-dionato)[μ-pyrimidine-N¹:N³]copper(II), [Cu(hfac)₂(pm)₂]_n, catena-bis(1,1,1,5,5,5-hexafluoropentane-2,4-dionato)[μ-4-methylpyrimidine-N¹:N³]copper(II), [Cu(hfac)₂(4-Me-pm)]_n, and catena-bis(1,1,1,5,5,5-hexafluoropentane-2,4-dionato)[μ-pyrimidine-N¹:N³]copper(II), [Cu(hfac)₂(qz)]_n, for (1), (2) and (3), respectively. In (1) and (2) the pyrimidines bridge the Cu atoms with an axial–equatorial mode to form one-dimensional spiral chains. Complex (3) also forms a one-dimensional chain structure. The coordination mode of (3) is axial–axial at room temperature, while axial–equatorial at 120 K. On the other hand, the structure of the other modification of the 4-methylpyrimidine complex (4), showing paramagnetic properties, was revealed to be a trinuclei complex bridged by two 4-methylpyrimidines, tris[bis-(1,1,1,5,5,5-hexafluoropentane-2,4-dionato)copper(II)][bis-μ-4-methyl-pyrimidine-N¹:N³]. The chain structures with an axial–equatorial coordination mode of the bridging organic moieties should play an important role in the appearance of the ferromagnetic interactions.

Computing details

Data collection: AFC Control Software (Rigaku, 1994) for (1a), (1b), (2a), (2b), (4a); AFC Diffractometer Control (Rigaku, 1994) for (3a), (3b), (4b). Cell refinement: AFC Control Software (Rigaku, 1994) for (1a), (1b), (2a), (2b), (4a); AFC Diffractometer Control (Rigaku, 1994) for (3a), (3b), (4b). Data reduction: TEXSAN, (Molecular Science Corporation, 1992) for (1a), (1b), (2a), (2b), (4a); TEXSAN (MSC, 1992) for (3a), (3b), (4b). Program(s) used to solve structure: SIR92 (Altomare et al. 1994) for (1a), (1b); SAPI91 (Fan Hai-Fu. 1991) for (2a), (2b); SAPI91 (Fan Hai-Fu, 1991) for (3a), (3b), (4a), (4b). For all compounds, program(s) used to refine structure: SHELXL97 (Sheldrick, 1997). Molecular graphics: ORTEPII (Johnson, 1972) for (1a), (1b), (2a), (2b), (4a); ORTEP II (Johnson,1976) for (3a), (3b), (4b). For all compounds, software used to prepare material for publication: SHELXL97 (Sheldrick, 1997).

Figures

	Fig. 1. ORTEPII(Johnson, 1976) drawings of the complexes (1 b) and (2 b) with the atom-numbering. The displacement ellipsoids for non-H atoms are drawn at 50% probability and the H atoms are drawn as spheres with a radius of 0.1 Å. (a) (1 b), symmetry codes: (i) y,1/2 - x,1/4 + z; (ii) 1/2 - y, x, z - 1/4. (b) (2 b), symmetry codes: (i) 3/4 - y,1/4 + x,1/4 + z; (ii) y - 1/4, 3/4 - x, z - 1/4.
	Fig. 2. Stereoscopic views of the coordination polymers of (1 b) and (2 b). (a) (1 b), (b) (2 b).
	Fig. 3. ORTEP drawing of the complexes of (3 b) with the atom-numbering. The displacement ellipsoids for non-H atoms are drawn at 50% probability and the H atoms are drawn as spheres with a radius of 0.1 Å. (a) complex of Cu1. (b) complex of Cu2. Symmetry codes: (i) -x, -y, -z. (ii) -x, 1 - y, -z.
	Fig. 4. Stereoscopic view of the coordination polymer of (3 b).
	Fig. 5. ORTEP drawings of (4 b) with the atom-numbering. The displacement ellipsoids for non-H atoms are drawn at 50% probability and the H atoms are drawn as spheres with a radius of 0.1 Å. Symmetry codes: (i) -x, 1 - y, -z.
	Fig. 6. Stereoscopic view of the crystal structure of (4 b).

(1a) catena-bis(1,1,1,5,5,5-hexafluoropentane-2,4-dionato)[m-pyrimidine-N1:N3] copper(II)

Crystal data

Cu·2(C5HF6O2)·C4H4N2	Dx = 1.920 Mg m^−3
Mr = 557.75	Mo Kα radiation, λ = 0.71073 Å
Tetragonal, I41cd	Cell parameters from 25 reflections
a = 18.586 (3) Å	θ = 13.3–17.4°
c = 22.345 (4) Å	µ = 1.27 mm^−1
V = 7718.9 (19) Å^3	T = 296 K
Z = 16	Pillar, green
F(000) = 4368	0.35 × 0.25 × 0.25 mm

Data collection

Rigaku AFC-7R diffractometer	1759 reflections with I > 2σ(I)
Radiation source: rotating anode	Rint = 0.000
Graphite monochromator	θmax = 27.5°, θmin = 2.2°
ω–2θ scans	h = 0→24
Absorption correction: ψ scan (North, Phillips & Mathews, 1968)	k = 0→17
Tmin = 0.729, Tmax = 0.737	l = 0→29
2282 measured reflections	3 standard reflections every 150 reflections
2282 independent reflections	intensity decay: 0.1%

Refinement

Refinement on F^2	Secondary atom site location: difference Fourier map
Least-squares matrix: full	Hydrogen site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.045	Riding
wR(F^2) = 0.139	w = 1/[σ^2(Fo^2) + (0.0671P)^2 + 16.8141P] where P = (Fo^2 + 2Fc^2)/3
S = 1.07	(Δ/σ)max = 0.014
2282 reflections	Δρmax = 0.67 e Å^−3
304 parameters	Δρmin = −0.38 e Å^−3
1 restraint	Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881
Primary atom site location: structure-invariant direct methods	Absolute structure parameter: −0.01 (4)

Special details

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

	x	y	z	Uiso*/Ueq
Cu1	0.16527 (4)	0.25089 (6)	0.00128 (7)	0.0397 (2)
O1	0.1678 (3)	0.3512 (3)	0.0278 (3)	0.0457 (14)
O2	0.0719 (4)	0.2854 (4)	−0.0620 (3)	0.0616 (17)
O3	0.0821 (3)	0.2297 (3)	0.0554 (3)	0.0547 (15)
O4	0.1689 (3)	0.1504 (3)	−0.0223 (3)	0.0436 (14)
N1	0.2396 (4)	0.2703 (4)	−0.0660 (3)	0.0429 (16)
N2	0.2700 (4)	0.2456 (4)	−0.1662 (3)	0.0415 (15)
C1	0.1182 (5)	0.3979 (4)	0.0219 (3)	0.0398 (17)
C2	0.0589 (5)	0.3979 (4)	−0.0119 (4)	0.050 (2)
H2	0.0286	0.4377	−0.0099	0.06 (2)*
C3	0.0395 (5)	0.3411 (5)	−0.0501 (4)	0.050 (2)
C4	0.1355 (5)	0.4668 (5)	0.0575 (5)	0.054 (2)
C5	−0.0323 (7)	0.3529 (8)	−0.0858 (8)	0.099 (5)
C6	0.0421 (5)	0.1759 (5)	0.0498 (4)	0.051 (2)
C7	0.0545 (5)	0.1143 (5)	0.0158 (4)	0.0486 (19)
H7	0.0193	0.0788	0.0137	0.07 (3)*
C8	0.1195 (5)	0.1054 (4)	−0.0153 (3)	0.0406 (17)
C9	−0.0296 (6)	0.1800 (7)	0.0826 (6)	0.079 (3)
C10	0.1320 (6)	0.0340 (5)	−0.0467 (5)	0.059 (3)
C11	0.2293 (5)	0.2379 (5)	−0.1196 (5)	0.0468 (16)
H11	0.1897	0.2077	−0.1232	0.06 (2)*
C12	0.3261 (5)	0.2930 (5)	−0.1621 (4)	0.055 (2)
H12	0.3548	0.3014	−0.1954	0.04 (2)*
C13	0.3403 (5)	0.3278 (4)	−0.1107 (5)	0.060 (3)
H13	0.3801	0.3577	−0.1072	0.06 (2)*
C14	0.2926 (4)	0.3172 (4)	−0.0623 (4)	0.0489 (18)
H14	0.2988	0.3436	−0.0273	0.039 (18)*
F1	0.1896 (6)	0.4995 (6)	0.0355 (6)	0.180 (6)
F2	0.0803 (4)	0.5057 (5)	0.0685 (5)	0.128 (3)
F3	0.1571 (5)	0.4532 (4)	0.1116 (4)	0.106 (3)
F4	−0.0500 (6)	0.4154 (5)	−0.0925 (5)	0.174 (6)
F5	−0.0864 (4)	0.3266 (9)	−0.0483 (5)	0.182 (6)
F6	−0.0362 (6)	0.3161 (7)	−0.1310 (5)	0.150 (5)
F7	−0.0620 (5)	0.2384 (6)	0.0703 (7)	0.182 (6)
F8	−0.0204 (6)	0.1868 (6)	0.1422 (4)	0.147 (4)
F9	−0.0707 (5)	0.1272 (6)	0.0755 (6)	0.195 (7)
F10	0.1541 (6)	0.0424 (5)	−0.1024 (4)	0.123 (4)
F11	0.1796 (6)	−0.0037 (5)	−0.0209 (4)	0.158 (5)
F12	0.0778 (5)	−0.0095 (4)	−0.0473 (5)	0.138 (5)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Cu1	0.0444 (4)	0.0363 (3)	0.0382 (3)	−0.0006 (5)	0.0048 (5)	−0.0066 (2)
O1	0.047 (3)	0.040 (3)	0.051 (3)	0.008 (2)	−0.009 (3)	−0.009 (3)
O2	0.073 (4)	0.051 (3)	0.060 (4)	0.000 (3)	−0.008 (3)	−0.016 (3)
O3	0.050 (3)	0.057 (3)	0.057 (3)	0.000 (2)	0.008 (3)	−0.022 (3)
O4	0.046 (3)	0.041 (3)	0.044 (3)	0.000 (2)	0.006 (3)	−0.006 (3)
N1	0.056 (4)	0.043 (4)	0.030 (3)	−0.010 (3)	0.000 (3)	−0.006 (2)
N2	0.042 (3)	0.044 (3)	0.038 (3)	−0.003 (3)	0.003 (3)	0.004 (3)
C1	0.047 (4)	0.038 (4)	0.034 (4)	0.000 (3)	−0.001 (3)	−0.008 (3)
C2	0.055 (4)	0.038 (4)	0.057 (5)	0.006 (3)	−0.025 (4)	−0.014 (4)
C3	0.054 (5)	0.054 (5)	0.042 (4)	−0.001 (4)	−0.007 (4)	−0.012 (4)
C4	0.058 (5)	0.037 (4)	0.068 (6)	−0.004 (4)	−0.023 (5)	−0.013 (4)
C5	0.076 (8)	0.095 (9)	0.125 (11)	0.027 (6)	−0.053 (8)	−0.042 (9)
C6	0.050 (5)	0.055 (4)	0.047 (4)	0.003 (4)	0.003 (4)	−0.010 (4)
C7	0.052 (4)	0.045 (4)	0.049 (5)	−0.006 (3)	0.001 (4)	−0.003 (3)
C8	0.047 (4)	0.036 (4)	0.039 (4)	0.000 (3)	0.002 (3)	0.004 (3)
C9	0.056 (5)	0.094 (7)	0.086 (7)	−0.012 (5)	0.026 (5)	−0.030 (6)
C10	0.068 (6)	0.051 (5)	0.057 (5)	−0.009 (5)	0.002 (5)	−0.007 (4)
C11	0.054 (5)	0.047 (4)	0.040 (3)	−0.016 (3)	0.004 (4)	−0.005 (3)
C12	0.048 (4)	0.060 (5)	0.059 (5)	−0.001 (4)	0.009 (4)	0.010 (4)
C13	0.045 (4)	0.042 (4)	0.092 (8)	−0.013 (3)	0.002 (4)	−0.013 (5)
C14	0.049 (4)	0.036 (3)	0.062 (5)	−0.008 (3)	−0.001 (4)	−0.010 (3)
F1	0.182 (9)	0.130 (7)	0.227 (12)	−0.107 (7)	0.100 (9)	−0.113 (8)
F2	0.103 (5)	0.120 (6)	0.160 (8)	0.049 (5)	−0.047 (5)	−0.101 (6)
F3	0.172 (8)	0.071 (4)	0.074 (4)	0.001 (5)	−0.043 (5)	−0.015 (4)
F4	0.196 (10)	0.112 (7)	0.214 (12)	0.049 (7)	−0.148 (10)	−0.036 (7)
F5	0.052 (4)	0.35 (2)	0.145 (9)	−0.014 (7)	−0.007 (5)	−0.003 (11)
F6	0.145 (8)	0.184 (9)	0.122 (7)	0.061 (7)	−0.085 (6)	−0.085 (7)
F7	0.095 (6)	0.198 (11)	0.252 (15)	0.073 (7)	0.086 (8)	0.039 (10)
F8	0.194 (11)	0.159 (8)	0.088 (6)	−0.028 (8)	0.076 (7)	−0.021 (6)
F9	0.105 (7)	0.208 (12)	0.271 (15)	−0.088 (8)	0.123 (9)	−0.135 (11)
F10	0.198 (10)	0.087 (5)	0.083 (5)	−0.009 (5)	0.069 (6)	−0.038 (5)
F11	0.255 (12)	0.092 (5)	0.127 (7)	0.109 (7)	−0.068 (8)	−0.027 (6)
F12	0.137 (6)	0.066 (4)	0.212 (11)	−0.051 (4)	0.102 (7)	−0.059 (6)

Geometric parameters (Å, º)

Cu1—O1	1.957 (6)	C5—F4	1.218 (15)
Cu1—O2	2.328 (7)	C5—F5	1.40 (2)
Cu1—O3	2.001 (6)	C5—F6	1.223 (16)
Cu1—O4	1.942 (6)	C6—C7	1.394 (12)
Cu1—N1	2.073 (7)	C6—C9	1.522 (13)
Cu1—N2^i	2.404 (7)	C7—C8	1.404 (12)
O1—C1	1.273 (10)	C8—C10	1.519 (12)
O2—C3	1.227 (11)	C9—F7	1.273 (16)
O3—C6	1.252 (11)	C9—F8	1.349 (16)
O4—C8	1.252 (11)	C9—F9	1.254 (14)
N1—C11	1.354 (12)	C10—F10	1.321 (13)
N1—C14	1.318 (10)	C10—F11	1.267 (12)
N2—C11	1.296 (12)	C10—F12	1.292 (12)
N2—C12	1.368 (11)	C12—C13	1.343 (14)
N2—Cu1^ii	2.403 (7)	C13—C14	1.413 (13)
C1—C2	1.336 (11)	C2—H2	0.9300
C1—C4	1.541 (11)	C7—H7	0.9300
C2—C3	1.404 (12)	C11—H11	0.9300
C3—C5	1.570 (14)	C12—H12	0.9300
C4—F1	1.273 (12)	C13—H13	0.9300
C4—F2	1.281 (11)	C14—H14	0.9300
C4—F3	1.298 (12)
O1—Cu1—O2	86.5 (2)	C3—C5—F6	113.1 (11)
O1—Cu1—O3	91.4 (3)	F4—C5—F5	102.3 (14)
O1—Cu1—O4	176.1 (2)	F4—C5—F6	114.6 (16)
O1—Cu1—N1	92.1 (3)	F6—C5—F5	104.9 (14)
O1—Cu1—N2^i	84.7 (2)	O3—C6—C7	127.7 (9)
O2—Cu1—O3	81.1 (2)	O3—C6—C9	115.7 (8)
O2—Cu1—O4	97.2 (2)	C7—C6—C9	116.6 (9)
O2—Cu1—N1	90.5 (3)	C6—C7—C8	120.6 (8)
O2—Cu1—N2^i	166.7 (2)	O4—C8—C7	128.0 (8)
O3—Cu1—O4	90.1 (3)	O4—C8—C10	114.4 (8)
O3—Cu1—N1	170.7 (3)	C7—C8—C10	117.6 (8)
O3—Cu1—N2^i	89.1 (3)	C6—C9—F7	110.7 (11)
O4—Cu1—N1	87.0 (3)	C6—C9—F8	111.7 (10)
O4—Cu1—N2^i	91.8 (2)	C6—C9—F9	115.7 (10)
N1—Cu1—N2^i	99.81 (19)	F7—C9—F9	110.6 (13)
Cu1—O1—C1	126.9 (5)	F8—C9—F9	106.0 (13)
Cu1—O2—C3	117.9 (6)	F7—C9—F8	101.1 (12)
Cu1—O3—C6	123.8 (6)	C8—C10—F10	112.3 (9)
Cu1—O4—C8	125.6 (5)	C8—C10—F11	112.4 (9)
Cu1—N1—C11	118.0 (5)	C8—C10—F12	115.6 (9)
Cu1—N1—C14	124.6 (6)	F10—C10—F11	106.1 (11)
C11—N1—C14	117.1 (7)	F10—C10—F12	107.8 (10)
C11—N2—Cu1^ii	117.0 (5)	F11—C10—F12	101.7 (11)
C12—N2—Cu1^ii	125.1 (6)	N1—C11—N2	125.5 (6)
C11—N2—C12	117.4 (7)	N2—C12—C13	121.1 (8)
O1—C1—C2	131.0 (8)	C12—C13—C14	117.7 (6)
O1—C1—C4	111.2 (7)	N1—C14—C13	120.8 (8)
C2—C1—C4	117.6 (8)	C1—C2—H2	118.1
C1—C2—C3	123.7 (8)	C3—C2—H2	118.1
O2—C3—C2	129.8 (9)	C6—C7—H7	119.7
O2—C3—C5	115.2 (9)	C8—C7—H7	119.7
C2—C3—C5	114.9 (9)	N1—C11—H11	117.3
C1—C4—F1	111.3 (8)	N2—C11—H11	117.3
C1—C4—F2	113.6 (7)	N2—C12—H12	119.4
C1—C4—F3	112.5 (8)	C13—C12—H12	119.4
F1—C4—F2	115.9 (11)	C12—C13—H13	121.1
F1—C4—F3	102.1 (11)	C14—C13—H13	121.1
F2—C4—F3	100.3 (10)	N1—C14—H14	119.6
C3—C5—F4	115.2 (11)	C13—C14—H14	119.6
C3—C5—F5	105.0 (12)

Symmetry codes: (i) y, −x+1/2, z+1/4; (ii) −y+1/2, x, z−1/4.

(1b) catena-bis(1,1,1,5,5,5-hexafluoropentane-2,4-dionato)[m-pyrimidine-N1:N3] copper(II)

Crystal data

Cu·2(C5HF6O2)·C4H4N2	Dx = 1.982 Mg m^−3
Mr = 557.75	Mo Kα radiation, λ = 0.71073 Å
Tetragonal, I41cd	Cell parameters from 25 reflections
a = 18.3757 (17) Å	θ = 13.2–17.4°
c = 22.137 (3) Å	µ = 1.31 mm^−1
V = 7474.9 (12) Å^3	T = 120 K
Z = 16	Pillar, green
F(000) = 4368	0.33 × 0.25 × 0.25 mm

Data collection

Rigaku AFC7R diffractometer	Rint = 0.029
Graphite monochromator	θmax = 27.5°, θmin = 2.4°
ω–2θ scans	h = 0→23
Absorption correction: numerical (Coppens, et al. 1965)	k = 0→23
Tmin = 0.724, Tmax = 0.753	l = 0→28
4317 measured reflections	3 standard reflections every 150 reflections
2210 independent reflections	intensity decay: 0.9%
2008 reflections with I > 2σ(I)

Refinement

Refinement on F^2	Secondary atom site location: difference Fourier map
Least-squares matrix: full	Hydrogen site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.030	All H-atom parameters refined
wR(F^2) = 0.083	w = 1/[σ^2(Fo^2) + (0.0433P)^2 + 8.5189P] where P = (Fo^2 + 2Fc^2)/3
S = 1.06	(Δ/σ)max = 0.003
2210 reflections	Δρmax = 0.60 e Å^−3
322 parameters	Δρmin = −0.36 e Å^−3
1 restraint	Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881
Primary atom site location: structure-invariant direct methods	Absolute structure parameter: 0.012 (18)

Special details

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

	x	y	z	Uiso*/Ueq
Cu	0.16515 (2)	0.24964 (3)	0.00156 (3)	0.01554 (12)
O1	0.16737 (16)	0.35086 (16)	0.02827 (14)	0.0179 (6)
O2	0.07080 (17)	0.28536 (16)	−0.06342 (14)	0.0233 (6)
O3	0.08203 (15)	0.22797 (16)	0.05622 (14)	0.0207 (6)
O4	0.16951 (17)	0.14794 (17)	−0.02323 (13)	0.0185 (6)
N1	0.2384 (2)	0.27075 (19)	−0.06480 (15)	0.0167 (7)
N2	0.2712 (2)	0.24742 (18)	−0.16681 (15)	0.0177 (7)
C1	0.1175 (2)	0.3989 (2)	0.02275 (18)	0.0159 (8)
C2	0.0550 (2)	0.3983 (2)	−0.0113 (2)	0.0205 (9)
C3	0.0370 (2)	0.3419 (2)	−0.0520 (2)	0.0197 (8)
C4	0.1347 (2)	0.4673 (2)	0.0593 (2)	0.0229 (9)
C5	−0.0364 (3)	0.3515 (3)	−0.0849 (2)	0.0310 (10)
C6	0.0418 (2)	0.1733 (2)	0.0500 (2)	0.0180 (8)
C7	0.0547 (2)	0.1110 (2)	0.0156 (2)	0.0206 (8)
C8	0.1184 (2)	0.1031 (2)	−0.01714 (18)	0.0175 (8)
C9	−0.0292 (3)	0.1774 (3)	0.0860 (3)	0.0338 (11)
C10	0.1327 (2)	0.0300 (2)	−0.0492 (2)	0.0231 (9)
C11	0.2289 (2)	0.2390 (2)	−0.1187 (2)	0.0199 (8)
C12	0.3282 (2)	0.2937 (2)	−0.1608 (2)	0.0211 (8)
C13	0.3417 (2)	0.3291 (2)	−0.1073 (2)	0.0249 (9)
C14	0.2946 (2)	0.3168 (2)	−0.0594 (2)	0.0216 (8)
F1	0.1895 (2)	0.5031 (2)	0.03502 (19)	0.0666 (12)
F2	0.07887 (19)	0.5128 (2)	0.0643 (2)	0.0630 (13)
F3	0.1539 (2)	0.45232 (18)	0.11532 (15)	0.0438 (8)
F4	−0.0513 (2)	0.42101 (17)	−0.09664 (18)	0.0622 (12)
F5	−0.09090 (17)	0.3267 (3)	−0.05084 (18)	0.0642 (11)
F6	−0.0383 (2)	0.31640 (19)	−0.13656 (16)	0.0484 (9)
F7	−0.06923 (19)	0.2327 (3)	0.0655 (2)	0.0749 (14)
F8	−0.01904 (19)	0.1885 (2)	0.14359 (15)	0.0524 (9)
F9	−0.06951 (18)	0.1175 (2)	0.0812 (2)	0.0678 (13)
F10	0.1571 (2)	0.04061 (19)	−0.10498 (16)	0.0514 (10)
F11	0.1806 (3)	−0.0083 (2)	−0.02059 (17)	0.0669 (12)
F12	0.07328 (19)	−0.0106 (2)	−0.0541 (2)	0.0627 (13)
H2	0.025 (2)	0.439 (2)	−0.013 (2)	0.017 (11)*
H7	0.019 (3)	0.077 (3)	0.004 (3)	0.032 (14)*
H11	0.187 (3)	0.206 (3)	−0.120 (3)	0.036 (14)*
H12	0.354 (2)	0.300 (3)	−0.197 (2)	0.018 (11)*
H13	0.382 (2)	0.363 (2)	−0.107 (2)	0.018 (11)*
H14	0.305 (3)	0.343 (3)	−0.020 (2)	0.022 (12)*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Cu	0.01830 (19)	0.01400 (18)	0.01433 (19)	−0.0001 (2)	0.0014 (2)	−0.00309 (13)
O1	0.0205 (15)	0.0140 (13)	0.0194 (14)	0.0026 (11)	−0.0017 (12)	−0.0022 (12)
O2	0.0297 (15)	0.0175 (14)	0.0228 (14)	0.0035 (11)	−0.0080 (13)	−0.0067 (12)
O3	0.0209 (14)	0.0219 (14)	0.0192 (14)	0.0009 (10)	0.0040 (11)	−0.0032 (12)
O4	0.0207 (15)	0.0172 (14)	0.0178 (14)	−0.0015 (11)	0.0042 (11)	−0.0044 (12)
N1	0.0220 (16)	0.0143 (16)	0.0139 (15)	−0.0014 (12)	0.0001 (13)	−0.0032 (12)
N2	0.0193 (17)	0.0165 (16)	0.0172 (16)	−0.0018 (12)	0.0008 (13)	−0.0005 (12)
C1	0.0189 (19)	0.0149 (18)	0.0140 (18)	0.0020 (15)	−0.0006 (15)	−0.0035 (14)
C2	0.025 (2)	0.0173 (18)	0.019 (2)	0.0031 (16)	−0.0064 (16)	−0.0054 (16)
C3	0.021 (2)	0.0205 (19)	0.0172 (19)	−0.0012 (15)	−0.0033 (16)	0.0014 (16)
C4	0.027 (2)	0.019 (2)	0.023 (2)	0.0017 (17)	−0.0072 (17)	−0.0041 (17)
C5	0.032 (2)	0.031 (2)	0.030 (2)	0.007 (2)	−0.0157 (19)	−0.011 (2)
C6	0.0188 (19)	0.0223 (18)	0.0130 (16)	0.0030 (15)	0.0010 (15)	−0.0013 (15)
C7	0.0199 (19)	0.0198 (19)	0.022 (2)	−0.0037 (16)	0.0023 (15)	−0.0001 (16)
C8	0.022 (2)	0.0160 (18)	0.0144 (19)	0.0011 (16)	−0.0002 (16)	0.0002 (15)
C9	0.026 (2)	0.033 (2)	0.042 (3)	−0.0018 (18)	0.014 (2)	−0.009 (2)
C10	0.026 (2)	0.018 (2)	0.026 (2)	−0.0039 (17)	0.0070 (18)	−0.0053 (17)
C11	0.020 (2)	0.0217 (19)	0.0182 (17)	−0.0050 (14)	0.0027 (17)	−0.0022 (16)
C12	0.0162 (18)	0.0224 (19)	0.0246 (19)	−0.0005 (14)	0.0037 (15)	0.0018 (17)
C13	0.020 (2)	0.0222 (19)	0.032 (3)	−0.0042 (15)	0.0019 (16)	−0.0039 (17)
C14	0.024 (2)	0.0184 (18)	0.0229 (19)	−0.0035 (15)	0.0012 (17)	−0.0048 (16)
F1	0.079 (3)	0.051 (2)	0.069 (3)	−0.044 (2)	0.029 (2)	−0.028 (2)
F2	0.0558 (19)	0.051 (2)	0.082 (3)	0.0356 (18)	−0.042 (2)	−0.047 (2)
F3	0.072 (2)	0.0322 (16)	0.0267 (15)	0.0019 (15)	−0.0186 (16)	−0.0113 (13)
F4	0.076 (3)	0.0332 (16)	0.077 (3)	0.0167 (15)	−0.057 (2)	−0.0132 (16)
F5	0.0256 (15)	0.109 (3)	0.058 (2)	−0.0120 (18)	−0.0058 (15)	0.003 (2)
F6	0.056 (2)	0.0519 (18)	0.0368 (17)	0.0123 (16)	−0.0278 (15)	−0.0176 (15)
F7	0.0391 (18)	0.095 (3)	0.090 (3)	0.042 (2)	0.030 (2)	0.033 (3)
F8	0.064 (2)	0.062 (2)	0.0307 (16)	−0.0132 (18)	0.0285 (16)	−0.0121 (16)
F9	0.0423 (18)	0.071 (3)	0.090 (3)	−0.0319 (17)	0.040 (2)	−0.044 (2)
F10	0.086 (3)	0.0339 (17)	0.0338 (17)	−0.0050 (17)	0.0308 (18)	−0.0107 (14)
F11	0.107 (3)	0.0382 (19)	0.056 (2)	0.042 (2)	−0.024 (2)	−0.0143 (18)
F12	0.0513 (19)	0.040 (2)	0.097 (3)	−0.0254 (16)	0.040 (2)	−0.039 (2)

Geometric parameters (Å, º)

Cu—O1	1.952 (3)	C5—F4	1.332 (6)
Cu—O2	2.346 (3)	C5—F5	1.334 (7)
Cu—O3	1.989 (3)	C5—F6	1.314 (6)
Cu—O4	1.949 (3)	C6—C7	1.394 (6)
Cu—N1	2.029 (4)	C6—C9	1.532 (6)
Cu—N2^i	2.387 (3)	C7—C8	1.384 (6)
O1—C1	1.278 (5)	C8—C10	1.540 (6)
O2—C3	1.237 (5)	C9—F7	1.334 (6)
O3—C6	1.255 (5)	C9—F8	1.305 (7)
O4—C8	1.256 (6)	C9—F9	1.330 (6)
N1—C11	1.339 (6)	C10—F10	1.329 (6)
N1—C14	1.341 (5)	C10—F11	1.292 (6)
N2—C11	1.327 (6)	C10—F12	1.327 (5)
N2—C12	1.357 (5)	C12—C13	1.373 (6)
N2—Cu^ii	2.387 (3)	C13—C14	1.388 (6)
C1—C2	1.373 (6)	C2—H2	0.93 (4)
C1—C4	1.529 (6)	C7—H7	0.93 (5)
C2—C3	1.411 (6)	C11—H11	0.98 (5)
C3—C5	1.542 (6)	C12—H12	0.95 (5)
C4—F1	1.318 (6)	C13—H13	0.97 (4)
C4—F2	1.328 (5)	C14—H14	1.01 (5)
C4—F3	1.319 (6)
O1—Cu—O2	86.25 (12)	C3—C5—F6	112.3 (4)
O1—Cu—O3	91.29 (12)	F4—C5—F5	106.5 (5)
O1—Cu—O4	176.22 (11)	F4—C5—F6	107.1 (4)
O1—Cu—N1	91.33 (13)	F5—C5—F6	107.7 (4)
O1—Cu—N2^i	84.84 (13)	O3—C6—C7	128.1 (4)
O2—Cu—O4	97.24 (12)	O3—C6—C9	113.9 (4)
O2—Cu—O3	82.04 (11)	C7—C6—C9	118.0 (4)
O2—Cu—N1	89.58 (13)	C6—C7—C6	121.1 (4)
O2—Cu—N2^i	167.66 (12)	O4—C8—C7	128.2 (4)
O3—Cu—O4	90.62 (13)	O4—C8—C10	113.3 (4)
O3—Cu—N1	171.04 (14)	C7—C8—C10	118.5 (4)
O3—Cu—N2^i	89.63 (12)	F7—C9—F8	107.1 (5)
O4—Cu—N1	87.27 (13)	F7—C9—F9	107.2 (5)
O4—Cu—N2^i	91.92 (13)	F8—C9—F9	106.7 (5)
N1—Cu—N2^i	99.14 (11)	C6—C9—F7	109.3 (4)
Cu—O1—C1	127.8 (3)	C6—C9—F8	113.2 (4)
Cu—O2—C3	118.7 (3)	C6—C9—F9	113.0 (4)
Cu—O3—C6	123.0 (3)	C8—C10—F10	111.0 (4)
Cu—O4—C8	124.6 (3)	C8—C10—F11	111.4 (4)
Cu—N1—C11	118.4 (3)	C8—C10—F12	112.8 (4)
Cu—N1—C14	124.5 (3)	F10—C10—F11	107.7 (4)
C11—N1—C14	117.0 (4)	F10—C10—F12	106.5 (4)
Cu^ii—N2—C11	116.1 (3)	F11—C10—F12	107.1 (5)
Cu^ii—N2—C12	126.5 (3)	N2—C11—N1	126.0 (3)
C11—N2—C12	116.5 (4)	N2—C12—C13	121.4 (4)
O1—C1—C2	130.3 (4)	C12—C13—C14	118.0 (4)
O1—C1—C4	111.6 (4)	N1—C14—C13	121.0 (4)
C2—C1—C4	118.0 (4)	C1—C2—H2	120 (3)
C1—C2—C3	123.5 (4)	C3—C2—H2	116 (3)
O2—C3—C2	129.0 (4)	C8—C7—H7	112 (3)
O2—C3—C5	116.0 (4)	C6—C7—H7	125 (3)
C2—C3—C5	115.0 (4)	N2—C11—H11	120 (4)
C1—C4—F1	110.7 (4)	N1—C11—H11	114 (4)
C1—C4—F2	113.7 (4)	N2—C12—H12	113 (3)
C1—C4—F3	112.4 (4)	C13—C12—H12	126 (3)
F1—C4—F2	108.1 (4)	C12—C13—H13	117 (3)
F1—C4—F3	106.4 (4)	C14—C13—H13	125 (3)
F2—C4—F3	105.0 (4)	N1—C14—H14	121 (3)
C3—C5—F4	112.5 (4)	C13—C14—H14	118 (3)
C3—C5—F5	110.5 (4)

Symmetry codes: (i) y, −x+1/2, z+1/4; (ii) −y+1/2, x, z−1/4.

(2a) catena-bis(1,1,1,5,5,5-hexafluoropentane-2,4-dionato)[m-4-methylpyrimidine- N1:N3]copper(II)

Crystal data

Cu·2(C5HF6O2)·C5H6N2	Dx = 1.831 Mg m^−3
Mr = 571.78	Mo Kα radiation, λ = 0.71073 Å
Tetragonal, I41/a	Cell parameters from 25 reflections
a = 19.253 (8) Å	θ = 13.5–17.4°
c = 22.380 (9) Å	µ = 1.19 mm^−1
V = 8296 (5) Å^3	T = 294 K
Z = 16	Prism, green
F(000) = 4496	0.20 × 0.20 × 0.20 mm

Data collection

Rigaku AFC7R diffractometer	2602 reflections with I > 2σ(I)
Radiation source: Rigaku rotating anode	Rint = 0.028
Graphite monochromator	θmax = 27.5°, θmin = 2.1°
ω–2θ scans	h = 0→24
Absorption correction: ψ scan (North, Phillips & Mathews, 1968)	k = 0→24
Tmin = 0.764, Tmax = 0.795	l = 0→29
5031 measured reflections	3 standard reflections every 150 reflections
4747 independent reflections	intensity decay: −2.4%

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.053	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.180	Riding
S = 1.03	w = 1/[σ^2(Fo^2) + (0.0781P)^2 + 8.0262P] where P = (Fo^2 + 2Fc^2)/3
4747 reflections	(Δ/σ)max = 0.001
315 parameters	Δρmax = 0.55 e Å^−3
0 restraints	Δρmin = −0.37 e Å^−3

Special details

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

	x	y	z	Uiso*/Ueq
Cu1	0.16103 (3)	0.49044 (3)	0.24405 (2)	0.0513 (2)
O1	0.16593 (16)	0.39407 (15)	0.27043 (14)	0.0539 (8)
O2	0.06535 (19)	0.46005 (18)	0.19108 (15)	0.0663 (9)
O3	0.09356 (18)	0.51207 (18)	0.30904 (14)	0.0625 (9)
O4	0.15940 (18)	0.58746 (16)	0.21899 (15)	0.0592 (8)
N1	0.22735 (19)	0.47177 (17)	0.17575 (15)	0.0462 (8)
N2	0.25679 (19)	0.4916 (2)	0.07441 (16)	0.0520 (9)
C1	0.1185 (2)	0.3487 (2)	0.26718 (19)	0.0475 (10)
C2	0.0557 (3)	0.3509 (3)	0.2385 (2)	0.0563 (12)
C3	0.0341 (2)	0.4069 (3)	0.2026 (2)	0.0567 (11)
C4	0.1377 (3)	0.2812 (3)	0.2995 (3)	0.0634 (13)
C5	−0.0394 (3)	0.4004 (4)	0.1760 (3)	0.0847 (18)
C6	0.0552 (3)	0.5639 (3)	0.3093 (2)	0.0615 (12)
C7	0.0603 (3)	0.6227 (3)	0.2728 (3)	0.0666 (14)
C8	0.1132 (3)	0.6307 (3)	0.2325 (2)	0.0594 (12)
C9	−0.0020 (4)	0.5621 (4)	0.3559 (3)	0.102 (2)
C10	0.1217 (4)	0.7004 (3)	0.2013 (3)	0.0792 (17)
C11	0.2200 (2)	0.5035 (2)	0.12341 (18)	0.0512 (11)
C12	0.2780 (3)	0.4242 (2)	0.1789 (2)	0.0574 (12)
C13	0.3189 (3)	0.4091 (3)	0.1313 (2)	0.0611 (13)
C14	0.3067 (2)	0.4427 (2)	0.0777 (2)	0.0534 (11)
C15	0.3453 (3)	0.4273 (3)	0.0224 (3)	0.0808 (17)
F1	0.1720 (2)	0.29227 (19)	0.34908 (18)	0.1113 (15)
F2	0.1769 (3)	0.2427 (2)	0.2656 (2)	0.1368 (19)
F3	0.0843 (2)	0.24209 (19)	0.3137 (2)	0.1128 (15)
F4	−0.0598 (2)	0.3362 (3)	0.1668 (3)	0.148 (2)
F5	−0.0845 (2)	0.4284 (4)	0.2109 (3)	0.192 (3)
F6	−0.0445 (3)	0.4305 (3)	0.1243 (2)	0.1412 (19)
F7	−0.0380 (2)	0.5056 (3)	0.3536 (3)	0.149 (2)
F8	−0.0453 (4)	0.6133 (4)	0.3530 (3)	0.203 (4)
F9	0.0243 (3)	0.5637 (4)	0.40901 (19)	0.169 (3)
F10	0.0745 (3)	0.7437 (2)	0.2113 (4)	0.185 (3)
F11	0.1807 (3)	0.7306 (2)	0.2215 (2)	0.1148 (14)
F12	0.1331 (3)	0.6939 (2)	0.14370 (18)	0.1154 (15)
H2	0.033 (3)	0.313 (3)	0.241 (2)	0.083 (19)*
H7	0.031 (3)	0.655 (3)	0.277 (2)	0.059 (14)*
H11	0.1857	0.5373	0.1209	0.061*
H12	0.2853	0.4009	0.2148	0.069*
H13	0.3545	0.3766	0.1346	0.073*
H151	0.3287	0.4565	−0.0093	0.121*
H152	0.3386	0.3794	0.0117	0.121*
H153	0.3939	0.4358	0.0287	0.121*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Cu1	0.0645 (4)	0.0439 (3)	0.0455 (3)	−0.0014 (2)	0.0055 (2)	0.0073 (2)
O1	0.0564 (18)	0.0466 (16)	0.0588 (19)	−0.0059 (14)	−0.0113 (15)	0.0132 (14)
O2	0.078 (2)	0.056 (2)	0.064 (2)	−0.0024 (18)	−0.0150 (18)	0.0187 (16)
O3	0.071 (2)	0.065 (2)	0.0516 (19)	0.0007 (18)	0.0088 (16)	0.0075 (16)
O4	0.074 (2)	0.0454 (17)	0.0587 (19)	0.0010 (16)	0.0120 (17)	0.0093 (15)
N1	0.055 (2)	0.0394 (18)	0.0442 (18)	0.0014 (16)	−0.0017 (16)	0.0036 (15)
N2	0.051 (2)	0.059 (2)	0.046 (2)	0.0123 (18)	0.0032 (16)	0.0017 (17)
C1	0.057 (3)	0.040 (2)	0.045 (2)	−0.0043 (19)	−0.0022 (19)	0.0038 (17)
C2	0.058 (3)	0.049 (3)	0.062 (3)	−0.004 (2)	−0.015 (2)	0.006 (2)
C3	0.055 (3)	0.064 (3)	0.051 (3)	0.004 (2)	−0.008 (2)	0.003 (2)
C4	0.065 (3)	0.047 (3)	0.078 (3)	0.001 (2)	−0.013 (3)	0.010 (2)
C5	0.072 (4)	0.087 (4)	0.095 (5)	0.001 (3)	−0.027 (4)	0.019 (4)
C6	0.066 (3)	0.071 (3)	0.048 (3)	0.003 (3)	0.004 (2)	−0.002 (2)
C7	0.077 (4)	0.057 (3)	0.065 (3)	0.015 (3)	0.014 (3)	0.000 (3)
C8	0.070 (3)	0.051 (3)	0.057 (3)	0.001 (2)	0.000 (2)	−0.002 (2)
C9	0.115 (6)	0.103 (5)	0.088 (5)	0.024 (5)	0.045 (4)	0.021 (4)
C10	0.096 (5)	0.056 (3)	0.085 (4)	0.006 (3)	0.010 (4)	0.010 (3)
C11	0.060 (3)	0.051 (2)	0.043 (2)	0.017 (2)	0.001 (2)	0.0025 (19)
C12	0.060 (3)	0.054 (3)	0.059 (3)	0.006 (2)	−0.009 (2)	0.014 (2)
C13	0.050 (3)	0.055 (3)	0.079 (3)	0.015 (2)	0.003 (2)	0.010 (2)
C14	0.046 (2)	0.054 (3)	0.060 (3)	0.005 (2)	0.002 (2)	0.001 (2)
C15	0.070 (3)	0.087 (4)	0.086 (4)	0.033 (3)	0.021 (3)	0.000 (3)
F1	0.140 (4)	0.083 (2)	0.111 (3)	−0.019 (2)	−0.068 (3)	0.044 (2)
F2	0.171 (4)	0.083 (3)	0.157 (4)	0.066 (3)	0.037 (4)	0.031 (3)
F3	0.094 (3)	0.081 (2)	0.164 (4)	−0.027 (2)	−0.035 (3)	0.067 (3)
F4	0.112 (3)	0.130 (4)	0.203 (5)	−0.040 (3)	−0.091 (4)	0.038 (4)
F5	0.074 (3)	0.323 (9)	0.179 (5)	0.060 (4)	−0.018 (3)	−0.050 (6)
F6	0.129 (4)	0.164 (4)	0.130 (4)	−0.022 (3)	−0.077 (3)	0.055 (3)
F7	0.098 (3)	0.167 (5)	0.182 (5)	−0.023 (3)	0.055 (3)	0.023 (4)
F8	0.217 (6)	0.196 (6)	0.196 (6)	0.116 (5)	0.147 (5)	0.086 (5)
F9	0.204 (6)	0.246 (7)	0.058 (3)	−0.020 (5)	0.039 (3)	−0.010 (3)
F10	0.148 (4)	0.092 (3)	0.314 (8)	0.059 (3)	0.099 (5)	0.100 (4)
F11	0.152 (4)	0.077 (2)	0.115 (3)	−0.036 (3)	0.000 (3)	0.001 (2)
F12	0.187 (5)	0.084 (3)	0.075 (2)	−0.018 (3)	−0.016 (3)	0.0254 (19)

Geometric parameters (Å, º)

Cu1—O1	1.949 (3)	C12—C13	1.358 (7)
Cu1—O2	2.268 (4)	C13—C14	1.382 (7)
Cu1—O3	1.994 (3)	C14—C15	1.475 (7)
Cu1—O4	1.951 (3)	C4—F1	1.308 (6)
Cu1—N1	2.024 (4)	C4—F2	1.303 (7)
Cu1—N2^i	2.617 (4)	C4—F3	1.314 (6)
O1—C1	1.267 (5)	C5—F4	1.315 (8)
O2—C3	1.216 (6)	C5—F5	1.285 (8)
O3—C6	1.242 (6)	C5—F6	1.298 (8)
O4—C8	1.255 (6)	C9—F7	1.291 (10)
C1—C2	1.370 (6)	C9—F8	1.293 (8)
C1—C4	1.532 (6)	C9—F9	1.292 (9)
C2—C3	1.406 (7)	C10—F10	1.254 (7)
C3—C5	1.539 (7)	C10—F12	1.314 (7)
C6—C7	1.398 (7)	C10—F11	1.352 (8)
C6—C9	1.517 (8)	C2—H2	0.85 (6)
C7—C8	1.370 (7)	C7—H7	0.84 (5)
C8—C10	1.522 (7)	C11—H11	0.9300
N1—C11	1.328 (5)	C12—H12	0.9300
N1—C12	1.339 (6)	C13—H13	0.9300
N2—Cu1^ii	2.617 (4)	C15—H151	0.9600
N2—C11	1.325 (5)	C15—H151	0.9600
N2—C14	1.347 (6)	C15—H151	0.9600
O1—Cu1—O2	87.25 (12)	F4—C5—F5	106.7 (7)
O1—Cu1—O3	90.54 (14)	F4—C5—F6	104.9 (6)
O1—Cu1—O4	177.92 (14)	F5—C5—F6	107.7 (6)
O1—Cu1—N1	91.67 (14)	O3—C6—C7	127.3 (5)
O1—Cu1—N2^i	82.63 (12)	O3—C6—C9	114.6 (5)
O2—Cu1—O3	84.61 (15)	C7—C6—C9	118.1 (5)
O2—Cu1—O4	94.80 (14)	C8—C7—C6	121.9 (5)
O2—Cu1—N1	94.12 (14)	C6—C7—H7	119 (4)
O2—Cu1—N2^i	166.50 (12)	C8—C7—H7	119 (4)
O3—Cu1—O4	89.96 (14)	O4—C8—C7	127.6 (5)
O3—Cu1—N1	177.39 (14)	O4—C8—C10	113.5 (5)
O3—Cu1—N2^i	86.58 (14)	C7—C8—C10	118.8 (5)
O4—Cu1—N1	87.88 (14)	C6—C9—F7	112.4 (7)
O4—Cu1—N2^i	95.39 (14)	C6—C9—F8	114.5 (6)
N1—Cu1—N2^i	95.08 (14)	C6—C9—F9	110.4 (7)
Cu1—O1—C1	127.2 (3)	F7—C9—F8	107.0 (8)
Cu1—O2—C3	120.6 (3)	F7—C9—F9	105.5 (7)
Cu1—O3—C6	123.9 (3)	F8—C9—F9	106.3 (8)
Cu1—O4—C8	125.3 (3)	C8—C10—F10	115.2 (5)
Cu1—N1—C11	121.2 (3)	C8—C10—F12	112.6 (5)
Cu1—N1—C12	122.7 (3)	C8—C10—F11	108.4 (5)
C11—N1—C12	116.0 (4)	F10—C10—F12	111.1 (6)
Cu1^ii—N2—C11	112.4 (3)	F10—C10—F11	105.3 (6)
Cu1^ii—N2—C14	128.6 (3)	F11—C10—F12	103.3 (5)
C11—N2—C14	117.1 (4)	N1—C11—N2	126.4 (4)
O1—C1—C2	130.0 (4)	N1—C11—H11	116.8
O1—C1—C4	112.5 (4)	N2—C11—H11	116.8
C2—C1—C4	117.5 (4)	N1—C12—C13	121.8 (4)
C1—C2—C3	123.5 (5)	N1—C12—H12	119.1
C1—C2—H2	113 (4)	C13—C12—H12	119.1
C3—C2—H2	123 (4)	C12—C13—C14	118.8 (4)
O2—C3—C2	128.3 (5)	C12—C13—H13	120.6
O2—C3—C5	116.1 (5)	C14—C13—H13	120.6
C2—C3—C5	115.5 (5)	N2—C14—C13	119.8 (4)
C1—C4—F1	112.6 (4)	N2—C14—C15	117.0 (4)
C1—C4—F2	110.3 (4)	C13—C14—C15	123.2 (4)
C1—C4—F3	114.3 (4)	C14—C15—H151	109.5
F1—C4—F2	107.1 (5)	C14—C15—H152	109.5
F1—C4—F3	106.5 (5)	C14—C15—H153	109.5
F2—C4—F3	105.5 (5)	H151—C15—H152	109.5
C3—C5—F4	114.2 (5)	H151—C15—H153	109.5
C3—C5—F5	110.6 (6)	H152—C15—H153	109.5
C3—C5—F6	112.3 (6)

Symmetry codes: (i) −y+3/4, x+1/4, z+1/4; (ii) y−1/4, −x+3/4, z−1/4.

(2b) catena-bis(1,1,1,5,5,5-hexafluoropentane-2,4-dionato)[m-4-methylpyrimidine- N1:N3]copper(II)

Crystal data

Cu·2(C5HF6O2)·C5H6N2	Dx = 1.936 Mg m^−3
Mr = 571.78	Mo Kα radiation, λ = 0.71073 Å
Tetragonal, I41/a(originat1)	Cell parameters from 24 reflections
a = 18.808 (2) Å	θ = 13.1–18.7°
c = 22.182 (4) Å	µ = 1.25 mm^−1
V = 7846.5 (16) Å^3	T = 100 K
Z = 16	Prism, green
F(000) = 4496	0.30 × 0.20 × 0.20 mm

Data collection

Rigaku AFC7R diffractometer	Rint = 0.025
Graphite monochromator	θmax = 27.5°, θmin = 2.2°
ω–2θ scans	h = 0→24
Absorption correction: numerical (Coppens, et al. 1965)	k = 0→24
Tmin = 0.879, Tmax = 0.907	l = −28→28
9495 measured reflections	3 standard reflections every 150 reflections
4517 independent reflections	intensity decay: 2.1%
3920 reflections with I > 2σ(I)

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.027	Hydrogen site location: difference Fourier map
wR(F^2) = 0.084	All H-atom parameters refined
S = 1.08	w = 1/[σ^2(Fo^2) + (0.0456P)^2 + 3.8089P] where P = (Fo^2 + 2Fc^2)/3
4517 reflections	(Δ/σ)max = 0.001
339 parameters	Δρmax = 0.35 e Å^−3
0 restraints	Δρmin = −0.49 e Å^−3

Special details

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

	x	y	z	Uiso*/Ueq
Cu1	0.165144 (11)	0.491339 (11)	0.239898 (9)	0.01432 (8)
O1	0.16899 (7)	0.39261 (6)	0.26740 (5)	0.0163 (2)
O2	0.06603 (7)	0.46044 (7)	0.18630 (6)	0.0210 (3)
O3	0.09565 (7)	0.51518 (7)	0.30489 (6)	0.0185 (3)
O4	0.16434 (7)	0.59044 (6)	0.21318 (5)	0.0173 (2)
N1	0.23110 (8)	0.47014 (8)	0.17024 (6)	0.0148 (3)
N2	0.25769 (8)	0.48931 (8)	0.06674 (6)	0.0157 (3)
C1	0.11901 (9)	0.34710 (9)	0.26592 (7)	0.0146 (3)
C2	0.05432 (10)	0.34902 (10)	0.23709 (8)	0.0179 (3)
C3	0.03331 (9)	0.40569 (9)	0.19909 (8)	0.0166 (3)
C4	0.13755 (10)	0.27896 (9)	0.30065 (9)	0.0199 (4)
C5	−0.04173 (11)	0.39911 (11)	0.17164 (9)	0.0247 (4)
C6	0.05739 (9)	0.56976 (10)	0.30466 (8)	0.0168 (3)
C7	0.06219 (10)	0.62949 (10)	0.26731 (8)	0.0190 (4)
C8	0.11738 (9)	0.63540 (9)	0.22618 (7)	0.0157 (3)
C9	−0.00037 (10)	0.56981 (11)	0.35372 (8)	0.0221 (4)
C10	0.12784 (10)	0.70653 (10)	0.19348 (8)	0.0188 (3)
C11	0.22166 (10)	0.50274 (9)	0.11709 (8)	0.0164 (3)
C12	0.28219 (10)	0.42024 (9)	0.17286 (8)	0.0176 (3)
C13	0.32205 (10)	0.40309 (10)	0.12276 (8)	0.0188 (3)
C14	0.30727 (9)	0.43758 (9)	0.06870 (8)	0.0162 (3)
C15	0.34291 (11)	0.41837 (11)	0.01086 (9)	0.0232 (4)
F1	0.17236 (7)	0.29256 (7)	0.35145 (6)	0.0353 (3)
F2	0.17835 (9)	0.23680 (7)	0.26762 (7)	0.0443 (4)
F3	0.08035 (7)	0.24081 (7)	0.31609 (7)	0.0370 (3)
F4	−0.06263 (7)	0.33163 (7)	0.16416 (7)	0.0378 (3)
F5	−0.08934 (7)	0.43029 (9)	0.20800 (7)	0.0446 (4)
F6	−0.04611 (7)	0.43084 (7)	0.11814 (6)	0.0353 (3)
F7	−0.04114 (6)	0.51220 (7)	0.34990 (6)	0.0324 (3)
F8	−0.04364 (7)	0.62626 (7)	0.35022 (6)	0.0365 (3)
F9	0.02917 (7)	0.57056 (7)	0.40828 (5)	0.0316 (3)
F10	0.07372 (7)	0.75152 (6)	0.20103 (7)	0.0344 (3)
F11	0.18600 (6)	0.73852 (6)	0.21433 (5)	0.0253 (2)
F12	0.13678 (7)	0.69733 (6)	0.13448 (5)	0.0308 (3)
H2	0.0260 (13)	0.3119 (13)	0.2431 (11)	0.025 (6)*
H7	0.0305 (11)	0.6666 (11)	0.2716 (9)	0.014 (5)*
H11	0.1839 (12)	0.5379 (12)	0.1157 (10)	0.020 (5)*
H12	0.2883 (12)	0.3984 (12)	0.2103 (11)	0.022 (6)*
H13	0.3565 (14)	0.3686 (14)	0.1246 (12)	0.034 (7)*
H151	0.3737 (14)	0.3766 (14)	0.0158 (11)	0.030 (6)*
H152	0.3075 (16)	0.4064 (15)	−0.0176 (13)	0.043 (8)*
H153	0.3691 (16)	0.4574 (16)	−0.0057 (13)	0.044 (8)*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Cu1	0.01866 (12)	0.01209 (11)	0.01220 (12)	0.00034 (7)	0.00148 (7)	0.00162 (7)
O1	0.0182 (6)	0.0145 (6)	0.0162 (6)	−0.0025 (5)	−0.0030 (5)	0.0026 (4)
O2	0.0249 (7)	0.0181 (6)	0.0199 (6)	−0.0010 (5)	−0.0060 (5)	0.0049 (5)
O3	0.0201 (6)	0.0194 (6)	0.0161 (6)	0.0017 (5)	0.0017 (5)	0.0030 (5)
O4	0.0210 (6)	0.0148 (6)	0.0162 (6)	0.0012 (5)	0.0046 (5)	0.0000 (5)
N1	0.0176 (7)	0.0136 (6)	0.0131 (7)	0.0003 (5)	−0.0007 (5)	0.0009 (5)
N2	0.0165 (7)	0.0165 (7)	0.0140 (7)	0.0017 (5)	−0.0002 (5)	0.0005 (5)
C1	0.0187 (8)	0.0125 (7)	0.0128 (7)	0.0007 (6)	0.0005 (6)	0.0006 (6)
C2	0.0190 (9)	0.0153 (8)	0.0196 (9)	−0.0024 (7)	−0.0029 (7)	0.0024 (7)
C3	0.0178 (8)	0.0176 (8)	0.0146 (8)	0.0028 (6)	−0.0031 (6)	−0.0024 (6)
C4	0.0194 (9)	0.0155 (8)	0.0247 (9)	−0.0027 (7)	−0.0057 (7)	0.0042 (7)
C5	0.0226 (9)	0.0241 (9)	0.0272 (10)	0.0027 (7)	−0.0073 (8)	0.0037 (8)
C6	0.0158 (8)	0.0214 (8)	0.0132 (8)	−0.0007 (6)	−0.0004 (6)	−0.0012 (6)
C7	0.0195 (8)	0.0189 (8)	0.0185 (8)	0.0035 (7)	0.0015 (7)	0.0012 (7)
C8	0.0187 (8)	0.0150 (8)	0.0135 (7)	−0.0001 (6)	−0.0024 (6)	−0.0003 (6)
C9	0.0225 (9)	0.0261 (9)	0.0177 (8)	0.0039 (7)	0.0030 (7)	0.0042 (7)
C10	0.0201 (8)	0.0167 (8)	0.0197 (8)	0.0019 (7)	0.0004 (7)	0.0013 (7)
C11	0.0191 (8)	0.0155 (8)	0.0148 (8)	0.0027 (7)	−0.0007 (6)	0.0006 (6)
C12	0.0193 (8)	0.0164 (8)	0.0171 (8)	0.0004 (6)	−0.0034 (7)	0.0028 (7)
C13	0.0162 (8)	0.0180 (8)	0.0222 (9)	0.0039 (7)	−0.0014 (7)	0.0017 (7)
C14	0.0142 (8)	0.0154 (8)	0.0189 (8)	−0.0008 (6)	0.0006 (6)	−0.0012 (6)
C15	0.0221 (9)	0.0264 (10)	0.0211 (9)	0.0070 (8)	0.0040 (7)	0.0009 (8)
F1	0.0445 (8)	0.0275 (6)	0.0340 (7)	−0.0083 (6)	−0.0251 (6)	0.0130 (5)
F2	0.0599 (9)	0.0267 (7)	0.0463 (8)	0.0237 (6)	0.0097 (7)	0.0072 (6)
F3	0.0276 (6)	0.0313 (7)	0.0522 (8)	−0.0123 (5)	−0.0136 (6)	0.0266 (6)
F4	0.0335 (7)	0.0287 (7)	0.0511 (8)	−0.0090 (5)	−0.0247 (6)	0.0078 (6)
F5	0.0226 (6)	0.0613 (10)	0.0498 (8)	0.0154 (6)	−0.0010 (6)	−0.0007 (7)
F6	0.0365 (7)	0.0369 (7)	0.0326 (7)	−0.0016 (6)	−0.0199 (6)	0.0106 (5)
F7	0.0222 (6)	0.0391 (7)	0.0359 (7)	−0.0079 (5)	0.0060 (5)	0.0029 (6)
F8	0.0359 (7)	0.0389 (7)	0.0348 (7)	0.0175 (6)	0.0173 (6)	0.0106 (6)
F9	0.0358 (7)	0.0454 (8)	0.0137 (5)	−0.0013 (6)	0.0029 (5)	0.0026 (5)
F10	0.0249 (6)	0.0216 (6)	0.0568 (8)	0.0082 (5)	0.0102 (6)	0.0134 (6)
F11	0.0261 (6)	0.0207 (5)	0.0291 (6)	−0.0073 (4)	−0.0007 (5)	0.0002 (5)
F12	0.0514 (8)	0.0251 (6)	0.0161 (5)	−0.0058 (6)	−0.0015 (5)	0.0053 (4)

Geometric parameters (Å, º)

Cu1—O1	1.9558 (12)	C12—C13	1.379 (3)
Cu1—O2	2.2861 (13)	C13—C14	1.392 (2)
Cu1—O3	1.9970 (13)	C14—C15	1.492 (2)
Cu1—O4	1.9558 (12)	C4—F1	1.328 (2)
Cu1—N1	2.0212 (15)	C4—F2	1.324 (2)
Cu1—N2^i	2.4957 (15)	C4—F3	1.338 (2)
O1—C1	1.272 (2)	C5—F4	1.339 (2)
O2—C3	1.233 (2)	C5—F5	1.340 (2)
O3—C6	1.253 (2)	C5—F6	1.331 (2)
O4—C8	1.256 (2)	C9—F7	1.330 (2)
C1—C2	1.375 (2)	C9—F8	1.340 (2)
C1—C4	1.535 (2)	C9—F9	1.332 (2)
C2—C3	1.415 (2)	C10—F10	1.334 (2)
C3—C5	1.542 (3)	C10—F11	1.331 (2)
C6—C7	1.399 (3)	C10—F12	1.331 (2)
C6—C9	1.538 (2)	C2—H2	0.89 (2)
C7—C8	1.386 (2)	C7—H7	0.92 (2)
C8—C10	1.535 (2)	C11—H11	0.97 (2)
N1—C11	1.341 (2)	C12—H12	0.93 (2)
N1—C12	1.344 (2)	C13—H13	0.92 (3)
N2—Cu1^ii	2.4957 (15)	C15—H151	0.98 (3)
N2—C11	1.331 (2)	C15—H152	0.95 (3)
N2—C14	1.348 (2)	C15—H153	0.96 (3)
O1—Cu1—O2	87.20 (5)	F4—C5—F5	107.06 (17)
O1—Cu1—O3	90.70 (5)	F4—C5—F6	107.23 (16)
O1—Cu1—O4	178.24 (5)	F5—C5—F6	107.40 (16)
O1—Cu1—N1	91.63 (6)	O3—C6—C7	128.53 (17)
O1—Cu1—N2^i	82.95 (5)	O3—C6—C9	113.79 (15)
O2—Cu1—O3	84.19 (5)	C7—C6—C9	117.66 (16)
O2—Cu1—O4	94.49 (5)	C6—C7—C8	120.16 (17)
O2—Cu1—N1	93.02 (6)	C6—C7—H7	120.2 (13)
O2—Cu1—N2^i	166.81 (5)	C8—C7—H7	119.5 (13)
O3—Cu1—O4	89.98 (5)	O4—C8—C7	128.57 (16)
O3—Cu1—N1	176.28 (6)	O4—C8—C10	112.85 (15)
O3—Cu1—N2^i	87.17 (5)	C7—C8—C10	118.48 (16)
O4—Cu1—N1	87.77 (5)	C6—C9—F7	111.21 (16)
O4—Cu1—N2^i	95.46 (5)	C6—C9—F8	112.88 (15)
N1—Cu1—N2^i	96.00 (5)	C6—C9—F9	110.38 (15)
Cu1—O1—C1	127.14 (11)	F7—C9—F8	106.97 (16)
Cu1—O2—C3	119.98 (11)	F7—C9—F9	107.86 (15)
Cu1—O3—C6	123.83 (11)	F8—C9—F9	107.31 (16)
Cu1—O4—C8	125.27 (11)	C8—C10—F10	113.31 (15)
Cu1—N1—C11	120.05 (12)	C8—C10—F11	109.57 (14)
Cu1—N1—C12	122.92 (12)	C8—C10—F12	111.58 (15)
C11—N1—C12	116.86 (15)	F10—C10—F11	107.26 (15)
Cu1^ii—N2—C11	111.96 (11)	F10—C10—F12	107.61 (16)
Cu1^ii—N2—C14	128.81 (11)	F11—C10—F12	107.25 (15)
C11—N2—C14	117.52 (15)	N1—C11—N2	125.73 (16)
O1—C1—C2	130.42 (16)	N2—C11—H11	118.4 (13)
O1—C1—C4	112.39 (14)	N1—C11—H11	115.8 (13)
C2—C1—C4	117.15 (15)	N1—C12—C13	121.14 (16)
C1—C2—C3	122.95 (17)	N1—C12—H12	115.7 (14)
C1—C2—H2	116.1 (16)	C13—C12—H12	123.2 (14)
C3—C2—H2	121.0 (16)	C12—C13—C14	118.48 (16)
O2—C3—C2	128.82 (17)	C12—C13—H13	120.8 (16)
O2—C3—C5	115.66 (15)	C14—C13—H13	120.6 (16)
C2—C3—C5	115.49 (16)	N2—C14—C13	120.16 (16)
C1—C4—F1	112.14 (14)	N2—C14—C15	117.24 (16)
C1—C4—F2	110.72 (15)	C13—C14—C15	122.58 (16)
C1—C4—F3	113.17 (15)	C14—C15—H151	111.2 (14)
F1—C4—F2	107.40 (16)	C14—C15—H152	108.4 (17)
F1—C4—F3	106.40 (15)	C14—C15—H153	112.1 (17)
F2—C4—F3	106.66 (16)	H151—C15—H152	107 (2)
C3—C5—F4	113.18 (15)	H151—C15—H153	111 (2)
C3—C5—F5	109.80 (16)	H152—C15—H153	107 (2)
C3—C5—F6	111.89 (16)

Symmetry codes: (i) −y+3/4, x+1/4, z+1/4; (ii) y−1/4, −x+3/4, z−1/4.

(3a) catena-bis(1,1,1,5,5,5-hexafluoropentane-2,4-dionato)[m-quinazoline-N1:N3] copper(II)

Crystal data

Cu·2(C5HF6O2)·C8H6N2	F(000) = 1196
Mr = 607.80	Dx = 1.830 Mg m^−3
Monoclinic, P21/n	Mo Kα radiation, λ = 0.71073 Å
a = 12.300 (2) Å	Cell parameters from 25 reflections
b = 12.1233 (18) Å	θ = 12.5–17.3°
c = 15.1545 (19) Å	µ = 1.12 mm^−1
β = 102.464 (12)°	T = 296 K
V = 2206.5 (6) Å^3	Pillar, green
Z = 4	0.30 × 0.15 × 0.10 mm

Data collection

Rigaku AFC7R diffractometer	2806 reflections with I > 2σ(I)
Radiation source: Rigaku rotating anode	Rint = 0.051
Graphite monochromator	θmax = 27.5°, θmin = 2.6°
ω–2θ scans	h = −15→15
Absorption correction: ψ scan (North, Phillips & Mathews, 1968)	k = 0→15
Tmin = 0.827, Tmax = 0.888	l = 0→19
5433 measured reflections	3 standard reflections every 150 reflections
5063 independent reflections	intensity decay: −1.0%

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.045	Hydrogen site location: difference Fourier map
wR(F^2) = 0.162	All H-atom parameters refined
S = 1.02	w = 1/[σ^2(Fo^2) + (0.0757P)^2 + 0.3712P] where P = (Fo^2 + 2Fc^2)/3
5063 reflections	(Δ/σ)max = 0.046
369 parameters	Δρmax = 0.48 e Å^−3
0 restraints	Δρmin = −0.41 e Å^−3

Special details

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

	x	y	z	Uiso*/Ueq
Cu1	0.0000	0.0000	0.0000	0.05182 (18)
Cu2	0.0000	0.5000	0.0000	0.0666 (2)
O1	−0.1147 (2)	0.0926 (2)	0.04080 (18)	0.0660 (7)
O2	0.0449 (2)	−0.0637 (2)	0.1295 (2)	0.0771 (8)
O3	0.1305 (2)	0.5835 (2)	0.06322 (18)	0.0706 (7)
O4	−0.0289 (2)	0.4443 (2)	0.11449 (18)	0.0714 (7)
N1	0.1125 (3)	0.1413 (3)	0.0221 (2)	0.0738 (9)
N2	0.1147 (3)	0.3349 (3)	−0.0067 (2)	0.0712 (9)
C1	−0.1463 (3)	0.0831 (3)	0.1133 (3)	0.0621 (9)
C2	−0.1055 (4)	0.0129 (3)	0.1848 (3)	0.0704 (11)
C3	−0.0145 (4)	−0.0565 (3)	0.1859 (3)	0.0680 (10)
C4	−0.2450 (4)	0.1558 (4)	0.1190 (3)	0.0815 (12)
C5	0.0159 (5)	−0.1389 (5)	0.2640 (4)	0.0987 (16)
C6	0.1671 (3)	0.5834 (3)	0.1465 (3)	0.0623 (9)
C7	0.1254 (4)	0.5296 (4)	0.2117 (3)	0.0701 (10)
C8	0.0297 (3)	0.4662 (3)	0.1909 (3)	0.0628 (9)
C9	0.2702 (4)	0.6545 (4)	0.1749 (3)	0.0789 (12)
C10	−0.0153 (4)	0.4114 (5)	0.2680 (3)	0.0807 (12)
C11	0.0676 (4)	0.2444 (3)	0.0110 (3)	0.0716 (11)
C12	0.2181 (4)	0.1330 (4)	0.0178 (3)	0.0733 (11)
C13	0.2782 (3)	0.2223 (4)	−0.0012 (3)	0.0683 (10)
C14	0.3911 (4)	0.2125 (6)	−0.0112 (4)	0.0914 (15)
C15	0.4419 (4)	0.2996 (6)	−0.0355 (4)	0.1011 (18)
C16	0.3862 (5)	0.4017 (6)	−0.0523 (4)	0.0949 (16)
C17	0.2781 (4)	0.4173 (4)	−0.0427 (3)	0.0826 (12)
C18	0.2250 (3)	0.3251 (3)	−0.0168 (2)	0.0634 (9)
F1	−0.3361 (2)	0.1142 (3)	0.0684 (3)	0.1345 (13)
F2	−0.2635 (3)	0.1647 (3)	0.2008 (2)	0.1271 (12)
F3	−0.2325 (3)	0.2564 (2)	0.0898 (3)	0.1212 (12)
F4	−0.0355 (4)	−0.1231 (3)	0.3286 (2)	0.1571 (17)
F5	−0.0062 (5)	−0.2385 (3)	0.2357 (3)	0.1608 (19)
F6	0.1234 (4)	−0.1374 (4)	0.2992 (3)	0.1743 (19)
F7	0.3532 (3)	0.6159 (3)	0.1431 (3)	0.1376 (14)
F8	0.3079 (3)	0.6618 (3)	0.2622 (2)	0.1398 (14)
F9	0.2542 (3)	0.7545 (2)	0.1436 (3)	0.1342 (14)
F10	0.0437 (3)	0.4345 (4)	0.3483 (2)	0.1457 (15)
F11	−0.1185 (3)	0.4382 (3)	0.2637 (2)	0.1250 (12)
F12	−0.0141 (3)	0.3031 (3)	0.2606 (2)	0.1120 (10)
H2	−0.132 (4)	0.014 (3)	0.233 (3)	0.082 (14)*
H7	0.156 (5)	0.536 (4)	0.265 (4)	0.12 (2)*
H11	−0.004 (4)	0.249 (3)	0.021 (3)	0.092 (17)*
H12	0.263 (4)	0.063 (4)	0.024 (3)	0.104 (16)*
H14	0.421 (3)	0.139 (3)	0.003 (3)	0.059 (11)*
H15	0.522 (4)	0.295 (4)	−0.039 (3)	0.083 (13)*
H16	0.407 (5)	0.471 (5)	−0.067 (4)	0.12 (2)*
H17	0.231 (5)	0.486 (4)	−0.051 (4)	0.12 (2)*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Cu1	0.0557 (3)	0.0471 (3)	0.0566 (3)	0.0061 (2)	0.0209 (3)	0.0095 (2)
Cu2	0.0754 (4)	0.0672 (4)	0.0546 (4)	−0.0275 (3)	0.0083 (3)	0.0110 (3)
O1	0.0692 (16)	0.0571 (14)	0.0780 (18)	0.0017 (12)	0.0299 (13)	0.0117 (13)
O2	0.0759 (18)	0.0762 (18)	0.0862 (19)	0.0142 (14)	0.0328 (15)	0.0158 (15)
O3	0.0721 (16)	0.0730 (16)	0.0634 (17)	−0.0221 (13)	0.0069 (13)	0.0093 (13)
O4	0.0748 (17)	0.0716 (18)	0.0678 (17)	−0.0171 (14)	0.0155 (14)	0.0136 (13)
N1	0.070 (2)	0.074 (2)	0.083 (2)	0.0144 (17)	0.0289 (17)	0.0188 (18)
N2	0.066 (2)	0.070 (2)	0.082 (2)	−0.0056 (16)	0.0260 (17)	0.0149 (17)
C1	0.059 (2)	0.0543 (19)	0.078 (2)	−0.0065 (16)	0.0255 (18)	−0.0027 (18)
C2	0.078 (3)	0.072 (3)	0.069 (2)	0.003 (2)	0.033 (2)	0.004 (2)
C3	0.088 (3)	0.059 (2)	0.060 (2)	0.002 (2)	0.023 (2)	0.0011 (18)
C4	0.074 (3)	0.076 (3)	0.103 (3)	0.005 (2)	0.035 (3)	0.001 (3)
C5	0.130 (5)	0.094 (4)	0.079 (3)	0.036 (3)	0.037 (3)	0.018 (3)
C6	0.060 (2)	0.057 (2)	0.068 (2)	−0.0017 (17)	0.0088 (17)	0.0023 (18)
C7	0.074 (3)	0.077 (3)	0.057 (2)	−0.010 (2)	0.009 (2)	0.007 (2)
C8	0.069 (2)	0.060 (2)	0.061 (2)	0.0071 (18)	0.0180 (18)	0.0103 (18)
C9	0.073 (3)	0.085 (3)	0.074 (3)	−0.016 (2)	0.005 (2)	0.002 (2)
C10	0.078 (3)	0.101 (4)	0.067 (3)	0.005 (3)	0.026 (2)	0.014 (2)
C11	0.070 (3)	0.066 (2)	0.087 (3)	−0.003 (2)	0.035 (2)	0.018 (2)
C12	0.073 (3)	0.084 (3)	0.064 (2)	0.009 (2)	0.017 (2)	−0.002 (2)
C13	0.063 (2)	0.083 (3)	0.060 (2)	−0.004 (2)	0.0134 (18)	−0.015 (2)
C14	0.063 (3)	0.112 (4)	0.102 (4)	−0.007 (3)	0.024 (3)	−0.032 (3)
C15	0.066 (3)	0.143 (5)	0.098 (4)	−0.013 (4)	0.028 (3)	−0.036 (4)
C16	0.081 (3)	0.127 (5)	0.082 (3)	−0.035 (3)	0.028 (3)	−0.005 (3)
C17	0.078 (3)	0.095 (3)	0.079 (3)	−0.023 (3)	0.027 (2)	0.004 (3)
C18	0.063 (2)	0.081 (3)	0.0461 (18)	−0.0127 (19)	0.0114 (16)	0.0005 (18)
F1	0.0642 (16)	0.134 (3)	0.199 (4)	0.0149 (17)	0.014 (2)	−0.025 (3)
F2	0.132 (3)	0.138 (3)	0.134 (3)	0.050 (2)	0.078 (2)	0.008 (2)
F3	0.132 (3)	0.0713 (18)	0.176 (4)	0.0293 (16)	0.068 (2)	0.0216 (18)
F4	0.239 (4)	0.159 (3)	0.093 (2)	0.083 (3)	0.080 (3)	0.053 (2)
F5	0.289 (6)	0.071 (2)	0.133 (3)	0.026 (2)	0.069 (3)	0.0289 (19)
F6	0.149 (4)	0.218 (5)	0.139 (3)	0.036 (3)	−0.006 (3)	0.073 (3)
F7	0.0783 (19)	0.158 (3)	0.185 (4)	−0.029 (2)	0.047 (2)	−0.044 (3)
F8	0.120 (3)	0.196 (4)	0.088 (2)	−0.073 (3)	−0.0116 (18)	0.000 (2)
F9	0.126 (3)	0.084 (2)	0.167 (3)	−0.0404 (17)	−0.026 (2)	0.0224 (19)
F10	0.169 (3)	0.207 (4)	0.0620 (17)	−0.065 (3)	0.0278 (19)	0.014 (2)
F11	0.107 (2)	0.158 (3)	0.131 (3)	0.038 (2)	0.071 (2)	0.037 (2)
F12	0.131 (3)	0.090 (2)	0.126 (2)	0.0050 (19)	0.051 (2)	0.0468 (19)

Geometric parameters (Å, º)

Cu1—O1	2.002 (2)	C5—F4	1.290 (6)
Cu1—O1^i	2.003 (2)	C5—F6	1.314 (7)
Cu1—O2	2.070 (3)	C6—C7	1.373 (6)
Cu1—O2^i	2.070 (3)	C6—C9	1.516 (6)
Cu1—N1	2.182 (4)	C7—C8	1.384 (6)
Cu1—N1^i	2.182 (4)	C8—C10	1.546 (6)
Cu2—O3	1.963 (2)	C9—F7	1.306 (6)
Cu2—O3^ii	1.963 (2)	C9—F8	1.307 (5)
Cu2—O4	1.965 (3)	C9—F9	1.301 (5)
Cu2—O4^ii	1.965 (3)	C10—F10	1.306 (5)
Cu2—N2	2.464 (3)	C10—F11	1.298 (5)
Cu2—N2^ii	2.464 (3)	C10—F12	1.318 (6)
O1—C1	1.247 (4)	C12—C13	1.376 (6)
O2—C3	1.241 (5)	C13—C18	1.404 (6)
O3—C6	1.245 (4)	C13—C14	1.434 (6)
O4—C8	1.253 (5)	C14—C15	1.319 (8)
N1—C11	1.363 (5)	C15—C16	1.412 (8)
N2—C11	1.295 (5)	C16—C17	1.382 (7)
N1—C12	1.318 (5)	C17—C18	1.393 (6)
N2—C18	1.403 (5)	C2—H2	0.87 (5)
C1—C2	1.384 (6)	C7—H7	0.82 (6)
C1—C4	1.518 (5)	C11—H11	0.93 (4)
C2—C3	1.398 (6)	C12—H12	1.01 (5)
C3—C5	1.532 (6)	C14—H14	0.97 (4)
C4—F2	1.313 (6)	C15—H15	0.99 (4)
C4—F1	1.315 (5)	C16—H16	0.93 (6)
C4—F3	1.317 (5)	C17—H17	1.01 (5)
C5—F5	1.291 (7)
O1—Cu1—O1^i	180.0	F4—C5—F5	106.7 (6)
O1—Cu1—O2	88.73 (11)	F4—C5—F6	107.8 (5)
O1—Cu1—O2^i	91.27 (11)	F5—C5—F6	105.6 (5)
O1^i—Cu1—O2	91.27 (11)	F4—C5—C3	114.3 (4)
O1^i—Cu1—O2^i	88.73 (11)	F5—C5—C3	110.8 (5)
O1—Cu1—N1	88.77 (11)	F6—C5—C3	111.2 (5)
O1—Cu1—N1^i	91.23 (11)	O3—C6—C7	128.3 (4)
O1^i—Cu1—N1	91.23 (11)	O3—C6—C9	112.6 (3)
O1^i—Cu1—N1^i	88.77 (11)	C7—C6—C9	119.1 (4)
O2—Cu1—O2^i	180.0	C6—C7—C8	122.1 (4)
O2—Cu1—N1	96.71 (13)	O4—C8—C7	128.3 (4)
O2—Cu1—N1^i	83.29 (13)	O4—C8—C10	112.3 (4)
O2^i—Cu1—N1	83.29 (13)	C7—C8—C10	119.4 (4)
O2^i—Cu1—N1^i	96.72 (13)	F7—C9—F8	105.2 (4)
N1^i—Cu1—N1	180.0	F7—C9—F9	105.6 (4)
O3—Cu2—O3^ii	180.0	F8—C9—F9	107.4 (4)
O3—Cu2—O4	91.78 (11)	F7—C9—C6	111.3 (4)
O3—Cu2—O4^ii	88.22 (11)	F8—C9—C6	114.7 (4)
O3^ii—Cu2—O4	88.22 (11)	F9—C9—C6	112.0 (4)
O3^ii—Cu2—O4^ii	91.78 (11)	F10—C10—F11	109.5 (4)
O3—Cu2—N2	91.35 (12)	F10—C10—F12	106.2 (4)
O3—Cu2—N2^ii	88.65 (12)	F11—C10—F12	105.9 (4)
O3^ii—Cu2—N2	88.65 (12)	F10—C10—C8	113.2 (4)
O3^ii—Cu2—N2^ii	91.35 (12)	F11—C10—C8	111.1 (4)
O4—Cu2—O4^ii	180.0	F12—C10—C8	110.6 (4)
O4—Cu2—N2	88.36 (11)	N1—C11—N2	127.9 (4)
O4—Cu2—N2^ii	91.64 (11)	N1—C12—C13	122.0 (4)
O4^ii—Cu2—N2	91.64 (11)	C12—C13—C14	122.3 (5)
O4^ii—Cu2—N2^ii	88.36 (11)	C12—C13—C18	118.8 (4)
N2—Cu2—N2^ii	180.0	C14—C13—C18	118.9 (5)
Cu1—O1—C1	126.5 (2)	C13—C14—C15	119.4 (6)
Cu1—O2—C3	123.4 (3)	C14—C15—C16	120.8 (5)
Cu2—O3—C6	125.0 (2)	C15—C16—C17	122.8 (5)
Cu2—O4—C8	124.4 (2)	C16—C17—C18	116.1 (5)
Cu1—N1—C11	118.3 (3)	C13—C18—C17	122.0 (4)
Cu1—N1—C12	122.1 (3)	N2—C18—C13	118.9 (3)
C11—N1—C12	116.2 (4)	N2—C18—C17	119.0 (4)
Cu2—N2—C11	113.2 (3)	C1—C2—H2	121 (3)
Cu2—N2—C18	130.5 (3)	C3—C2—H2	117 (3)
C11—N2—C18	115.9 (4)	C6—C7—H7	120 (4)
O1—C1—C2	128.1 (4)	C8—C7—H7	118 (4)
O1—C1—C4	113.7 (4)	N2—C11—H11	118 (3)
C2—C1—C4	118.2 (4)	N1—C11—H11	114 (3)
C1—C2—C3	122.3 (4)	N1—C12—H12	126 (3)
O2—C3—C2	128.5 (4)	C13—C12—H12	112 (3)
O2—C3—C5	113.9 (4)	C15—C14—H14	128 (2)
C2—C3—C5	117.6 (4)	C13—C14—H14	112 (2)
F1—C4—F2	106.4 (4)	C14—C15—H15	120 (3)
F1—C4—F3	107.8 (5)	C16—C15—H15	119 (3)
F2—C4—F3	107.3 (4)	C17—C16—H16	103 (4)
F1—C4—C1	109.7 (4)	C15—C16—H16	134 (4)
F2—C4—C1	113.9 (4)	C16—C17—H17	130 (3)
F3—C4—C1	111.4 (4)	C18—C17—H17	114 (3)

Symmetry codes: (i) −x, −y, −z; (ii) −x, −y+1, −z.

(3b) catena-bis(1,1,1,5,5,5-hexafluoropentane-2,4-dionato)[m-quinazoline-N1:N3] copper(II)

Crystal data

Cu·2(C5HF6O2)·C8H6N2	F(000) = 1196
Mr = 607.80	Dx = 1.915 Mg m^−3
Monoclinic, P21/n	Mo Kα radiation, λ = 0.71073 Å
a = 12.023 (5) Å	Cell parameters from 25 reflections
b = 11.920 (4) Å	θ = 12.9–15.9°
c = 15.065 (4) Å	µ = 1.17 mm^−1
β = 102.42 (2)°	T = 120 K
V = 2108.4 (13) Å^3	Pillar, green
Z = 4	0.21 × 0.20 × 0.10 mm

Data collection

Rigaku AFC7R diffractometer	3317 reflections with I > 2σ(I)
Radiation source: rotating anode	Rint = 0.038
Graphite monochromator	θmax = 27.5°, θmin = 2.2°
ω–2θ scans	h = 0→15
Absorption correction: numerical (Coppens, et al. 1965)	k = −15→0
Tmin = 0.799, Tmax = 0.894	l = −19→19
5064 measured reflections	3 standard reflections every 150 reflections
4838 independent reflections	intensity decay: 2.3%

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.045	Hydrogen site location: difference Fourier map
wR(F^2) = 0.135	All H-atom parameters refined
S = 1.02	w = 1/[σ^2(Fo^2) + (0.0599P)^2 + 2.1059P] where P = (Fo^2 + 2Fc^2)/3
4838 reflections	(Δ/σ)max < 0.001
369 parameters	Δρmax = 1.24 e Å^−3
0 restraints	Δρmin = −1.00 e Å^−3

Special details

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

	x	y	z	Uiso*/Ueq
Cu1	0.0000	0.0000	0.0000	0.02184 (14)
Cu2	0.0000	0.5000	0.0000	0.03039 (17)
O1	−0.1137 (2)	0.0949 (2)	0.04625 (16)	0.0311 (5)
O2	0.0570 (2)	−0.0620 (2)	0.13912 (18)	0.0373 (6)
O3	0.1354 (2)	0.5798 (2)	0.06508 (16)	0.0325 (6)
O4	−0.0306 (2)	0.4385 (2)	0.11364 (16)	0.0334 (6)
N1	0.1065 (2)	0.1354 (2)	0.01374 (19)	0.0273 (6)
N2	0.1122 (2)	0.3328 (3)	−0.0132 (2)	0.0304 (6)
C1	−0.1447 (3)	0.0818 (3)	0.1211 (2)	0.0271 (7)
C2	−0.1025 (3)	0.0101 (3)	0.1920 (2)	0.0286 (7)
C3	−0.0077 (3)	−0.0594 (3)	0.1937 (2)	0.0314 (8)
C4	−0.2475 (3)	0.1548 (3)	0.1271 (3)	0.0356 (8)
C5	0.0211 (4)	−0.1471 (4)	0.2689 (3)	0.0416 (9)
C6	0.1716 (3)	0.5785 (3)	0.1501 (2)	0.0262 (7)
C7	0.1268 (3)	0.5225 (3)	0.2149 (2)	0.0291 (7)
C8	0.0284 (3)	0.4581 (3)	0.1917 (2)	0.0259 (7)
C9	0.2788 (3)	0.6502 (3)	0.1806 (2)	0.0307 (7)
C10	−0.0195 (3)	0.4032 (3)	0.2677 (2)	0.0301 (7)
C11	0.0610 (3)	0.2406 (3)	0.0030 (2)	0.0290 (7)
C12	0.2161 (3)	0.1267 (3)	0.0131 (2)	0.0280 (7)
C13	0.2800 (3)	0.2179 (3)	−0.0050 (2)	0.0277 (7)
C14	0.3964 (3)	0.2078 (4)	−0.0124 (3)	0.0341 (8)
C15	0.4497 (3)	0.2979 (4)	−0.0368 (2)	0.0366 (9)
C16	0.3932 (3)	0.4021 (4)	−0.0536 (3)	0.0369 (9)
C17	0.2828 (3)	0.4156 (3)	−0.0452 (2)	0.0319 (8)
C18	0.2258 (3)	0.3235 (3)	−0.0205 (2)	0.0253 (7)
F1	−0.34185 (18)	0.1096 (2)	0.07497 (18)	0.0533 (7)
F2	−0.2660 (2)	0.1635 (2)	0.21069 (17)	0.0492 (6)
F3	−0.2377 (2)	0.25792 (19)	0.09613 (18)	0.0494 (6)
F4	−0.0354 (2)	−0.1334 (2)	0.33494 (16)	0.0557 (7)
F5	−0.0048 (3)	−0.2489 (2)	0.23493 (19)	0.0639 (8)
F6	0.1313 (2)	−0.1476 (3)	0.3079 (2)	0.0734 (9)
F7	0.36645 (18)	0.6025 (2)	0.15218 (16)	0.0460 (6)
F8	0.31109 (19)	0.6608 (2)	0.27025 (15)	0.0456 (6)
F9	0.2652 (2)	0.75166 (19)	0.14478 (18)	0.0497 (6)
F10	0.0400 (2)	0.4280 (2)	0.35088 (15)	0.0473 (6)
F11	−0.12655 (19)	0.4355 (2)	0.26282 (16)	0.0469 (6)
F12	−0.01985 (18)	0.29210 (18)	0.25943 (15)	0.0383 (5)
H2	−0.137 (3)	0.010 (3)	0.241 (3)	0.031 (10)*
H7	0.164 (3)	0.528 (3)	0.273 (3)	0.034 (10)*
H11	−0.021 (3)	0.248 (3)	0.009 (3)	0.033 (11)*
H12	0.254 (3)	0.050 (3)	0.023 (2)	0.023 (9)*
H14	0.427 (3)	0.138 (3)	0.002 (2)	0.007 (7)*
H15	0.528 (3)	0.289 (3)	−0.041 (3)	0.034 (10)*
H16	0.431 (4)	0.469 (4)	−0.071 (3)	0.042 (11)*
H17	0.240 (3)	0.485 (3)	−0.054 (3)	0.031 (10)*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Cu1	0.0212 (3)	0.0243 (3)	0.0214 (3)	0.0027 (2)	0.0077 (2)	0.0035 (2)
Cu2	0.0326 (3)	0.0351 (3)	0.0211 (3)	−0.0154 (3)	0.0008 (2)	0.0058 (2)
O1	0.0320 (13)	0.0327 (14)	0.0300 (13)	−0.0028 (10)	0.0097 (10)	0.0057 (10)
O2	0.0340 (14)	0.0407 (15)	0.0403 (14)	0.0025 (11)	0.0150 (11)	−0.0007 (12)
O3	0.0340 (13)	0.0373 (14)	0.0250 (12)	−0.0099 (11)	0.0038 (10)	0.0051 (10)
O4	0.0346 (13)	0.0361 (15)	0.0279 (12)	−0.0082 (11)	0.0030 (10)	0.0056 (10)
N1	0.0229 (13)	0.0325 (16)	0.0273 (14)	−0.0004 (11)	0.0074 (11)	0.0040 (12)
N2	0.0286 (15)	0.0331 (16)	0.0295 (15)	−0.0051 (12)	0.0062 (12)	0.0008 (12)
C1	0.0251 (16)	0.0272 (17)	0.0306 (17)	−0.0064 (13)	0.0095 (13)	−0.0022 (14)
C2	0.0301 (17)	0.0343 (19)	0.0231 (15)	0.0002 (14)	0.0093 (13)	−0.0018 (14)
C3	0.0328 (18)	0.033 (2)	0.0283 (17)	−0.0009 (15)	0.0051 (14)	0.0002 (14)
C4	0.0309 (18)	0.037 (2)	0.039 (2)	0.0011 (15)	0.0078 (15)	0.0063 (16)
C5	0.050 (2)	0.043 (2)	0.0312 (19)	0.0129 (19)	0.0071 (17)	0.0013 (17)
C6	0.0231 (16)	0.0276 (17)	0.0273 (16)	−0.0021 (13)	0.0041 (13)	−0.0005 (13)
C7	0.0298 (17)	0.035 (2)	0.0217 (16)	−0.0020 (14)	0.0047 (13)	0.0011 (14)
C8	0.0263 (16)	0.0258 (16)	0.0252 (16)	0.0032 (13)	0.0047 (13)	0.0043 (13)
C9	0.0295 (17)	0.0329 (19)	0.0281 (17)	−0.0040 (14)	0.0029 (14)	−0.0003 (14)
C10	0.0267 (17)	0.036 (2)	0.0294 (17)	0.0031 (14)	0.0088 (14)	0.0043 (14)
C11	0.0275 (17)	0.0318 (19)	0.0300 (17)	−0.0033 (14)	0.0108 (14)	0.0034 (14)
C12	0.0294 (17)	0.0296 (18)	0.0240 (16)	0.0012 (14)	0.0034 (13)	−0.0023 (13)
C13	0.0279 (17)	0.0322 (18)	0.0227 (16)	−0.0043 (14)	0.0048 (13)	−0.0058 (13)
C14	0.0265 (17)	0.043 (2)	0.0332 (19)	−0.0021 (16)	0.0069 (14)	−0.0100 (17)
C15	0.0254 (18)	0.055 (2)	0.0306 (19)	−0.0048 (17)	0.0089 (15)	−0.0069 (17)
C16	0.0345 (19)	0.046 (2)	0.0312 (19)	−0.0145 (17)	0.0094 (15)	−0.0018 (16)
C17	0.0352 (19)	0.033 (2)	0.0269 (17)	−0.0065 (16)	0.0063 (14)	0.0011 (15)
C18	0.0275 (16)	0.0279 (17)	0.0196 (14)	−0.0021 (13)	0.0032 (12)	−0.0017 (12)
F1	0.0249 (11)	0.0575 (15)	0.0724 (18)	0.0011 (11)	−0.0012 (11)	−0.0082 (13)
F2	0.0488 (14)	0.0550 (15)	0.0512 (14)	0.0143 (12)	0.0271 (11)	0.0034 (12)
F3	0.0526 (15)	0.0351 (13)	0.0630 (16)	0.0073 (10)	0.0181 (13)	0.0103 (11)
F4	0.0811 (19)	0.0563 (16)	0.0337 (12)	0.0246 (14)	0.0212 (12)	0.0155 (11)
F5	0.108 (2)	0.0351 (14)	0.0518 (16)	0.0097 (14)	0.0242 (16)	0.0024 (11)
F6	0.0533 (17)	0.096 (2)	0.0623 (18)	0.0223 (16)	−0.0063 (14)	0.0186 (16)
F7	0.0300 (11)	0.0554 (15)	0.0553 (15)	−0.0065 (10)	0.0152 (10)	−0.0064 (12)
F8	0.0375 (12)	0.0655 (16)	0.0304 (11)	−0.0190 (11)	−0.0003 (9)	−0.0046 (11)
F9	0.0469 (14)	0.0342 (12)	0.0599 (16)	−0.0135 (10)	−0.0066 (12)	0.0097 (11)
F10	0.0535 (14)	0.0625 (16)	0.0278 (11)	−0.0144 (12)	0.0130 (10)	0.0034 (11)
F11	0.0365 (12)	0.0570 (15)	0.0536 (14)	0.0107 (11)	0.0237 (11)	0.0075 (12)
F12	0.0421 (12)	0.0327 (11)	0.0427 (12)	0.0014 (10)	0.0148 (10)	0.0120 (10)

Geometric parameters (Å, º)

Cu1—O1	2.011 (2)	C5—F5	1.328 (5)
Cu1—O1^i	2.011 (2)	C5—F6	1.330 (5)
Cu1—O2	2.189 (3)	C6—C7	1.385 (5)
Cu1—O2^i	2.189 (3)	C6—C9	1.533 (5)
Cu1—N1	2.043 (3)	C7—C8	1.390 (5)
Cu1—N1^i	2.043 (3)	C8—C10	1.534 (5)
Cu2—O3^ii	1.957 (2)	C9—F7	1.346 (4)
Cu2—O3	1.957 (2)	C9—F8	1.328 (4)
Cu2—O4^ii	1.968 (2)	C9—F9	1.320 (4)
Cu2—O4	1.968 (2)	C10—F10	1.336 (4)
Cu2—N2^ii	2.439 (3)	C10—F11	1.330 (4)
Cu2—N2	2.439 (3)	C10—F12	1.330 (4)
O1—C1	1.272 (4)	C12—C13	1.391 (5)
O2—C3	1.248 (4)	C13—C18	1.415 (5)
O3—C6	1.260 (4)	C13—C14	1.433 (5)
O4—C8	1.258 (4)	C14—C15	1.342 (6)
N1—C11	1.364 (4)	C15—C16	1.413 (6)
N1—C12	1.325 (4)	C16—C17	1.370 (5)
N2—C11	1.308 (4)	C17—C18	1.387 (5)
N2—C18	1.397 (4)	C2—H2	0.92 (4)
C1—C2	1.376 (5)	C7—H7	0.89 (4)
C1—C4	1.530 (5)	C11—H11	1.01 (4)
C2—C3	1.405 (5)	C12—H12	1.02 (4)
C3—C5	1.526 (5)	C14—H14	0.92 (3)
C4—F1	1.345 (4)	C15—H15	0.97 (4)
C4—F2	1.330 (4)	C16—H16	0.99 (4)
C4—F3	1.328 (4)	C17—H17	0.97 (4)
C5—F4	1.329 (4)
O1—Cu1—O1^i	180.0	C3—C5—F4	113.6 (3)
O1—Cu1—O2	87.37 (9)	C3—C5—F5	110.0 (3)
O1—Cu1—O2^i	92.64 (9)	C3—C5—F6	112.1 (4)
O1^i—Cu1—O2	92.63 (9)	F4—C5—F5	106.6 (4)
O1^i—Cu1—O2^i	87.36 (10)	F4—C5—F6	106.9 (3)
O1—Cu1—N1	88.76 (11)	F5—C5—F6	107.2 (3)
O1—Cu1—N1^i	91.24 (11)	O3—C6—C7	128.4 (3)
O1^i—Cu1—N1	91.24 (11)	O3—C6—C9	112.5 (3)
O1^i—Cu1—N1^i	88.75 (11)	C7—C6—C9	119.1 (3)
O2—Cu1—O2^i	180.0	C6—C7—C8	121.8 (3)
O2—Cu1—N1	96.29 (11)	O4—C8—C7	128.0 (3)
O2—Cu1—N1^i	83.71 (11)	O4—C8—C10	113.0 (3)
O2^i—Cu1—N1	83.71 (11)	C7—C8—C10	118.9 (3)
O2^i—Cu1—N1^i	96.29 (11)	C6—C9—F7	109.5 (3)
N1—Cu1—N1^i	180.0	C6—C9—F8	113.7 (3)
O3—Cu2—O3^ii	180.0	C6—C9—F9	111.4 (3)
O3—Cu2—O4	92.08 (10)	F7—C9—F8	106.6 (3)
O3—Cu2—O4^ii	87.92 (10)	F7—C9—F9	107.1 (3)
O3^ii—Cu2—O4	87.92 (10)	F8—C9—F9	108.2 (3)
O3^ii—Cu2—O4^ii	92.08 (10)	C8—C10—F10	113.2 (3)
O3—Cu2—N2	91.32 (11)	C8—C10—F11	110.5 (3)
O3—Cu2—N2^ii	88.67 (10)	C8—C10—F12	110.4 (3)
O3^ii—Cu2—N2^ii	91.33 (11)	F10—C10—F11	107.7 (3)
O3^ii—Cu2—N2	88.67 (11)	F10—C10—F12	107.3 (3)
O4—Cu2—O4^ii	180.0	F11—C10—F12	107.4 (3)
O4—Cu2—N2	88.68 (10)	N2—C11—N1	127.0 (3)
O4—Cu2—N2^ii	91.32 (10)	N1—C12—C13	122.1 (3)
O4^ii—Cu2—N2	91.32 (10)	C12—C13—C14	122.6 (3)
O4^ii—Cu2—N2^ii	88.68 (10)	C12—C13—C18	118.3 (3)
N2—Cu2—N2^ii	180.0	C14—C13—C18	119.0 (3)
Cu1—O1—C1	126.1 (2)	C13—C14—C15	119.1 (4)
Cu1—O2—C3	120.8 (2)	C14—C15—C16	120.9 (3)
Cu2—O3—C6	124.8 (2)	C15—C16—C17	121.7 (4)
Cu2—O4—C8	124.8 (2)	C16—C17—C18	118.5 (4)
Cu1—N1—C11	119.2 (2)	N2—C18—C13	118.7 (3)
Cu1—N1—C12	122.7 (2)	N2—C18—C17	120.4 (3)
C11—N1—C12	116.5 (3)	C13—C18—C17	120.8 (3)
Cu2—N2—C11	112.3 (2)	C1—C2—H2	118 (2)
Cu2—N2—C18	129.6 (2)	C3—C2—H2	119 (2)
C11—N2—C18	117.1 (3)	C6—C7—H7	117 (3)
O1—C1—C2	129.4 (3)	C8—C7—H7	121 (3)
O1—C1—C4	112.1 (3)	N1—C11—H11	116 (2)
C2—C1—C4	118.4 (3)	N2—C11—H11	117 (2)
C1—C2—C3	122.9 (3)	N1—C12—H12	119 (2)
O2—C3—C2	128.3 (3)	C13—C12—H12	119 (2)
O2—C3—C5	113.5 (3)	C13—C14—H14	114.0 (19)
C2—C3—C5	118.1 (3)	C15—C14—H14	126.9 (19)
C1—C4—F1	109.2 (3)	C14—C15—H15	118 (2)
C1—C4—F2	113.6 (3)	C16—C15—H15	121 (2)
C1—C4—F3	111.8 (3)	C15—C16—H16	122 (2)
F1—C4—F3	107.1 (3)	C17—C16—H16	116 (2)
F1—C4—F2	107.0 (3)	C16—C17—H17	126 (2)
F2—C4—F3	107.8 (3)	C18—C17—H17	116 (2)

Symmetry codes: (i) −x, −y, −z; (ii) −x, −y+1, −z.

(4a) tris-[bis-(1,1,1,5,5,5-hexafluoropentane-2,4-dionato)copper(II)]-bis [m-4-methylpyrimidine-N1:N3]

Crystal data

Cu3·6(C5HF6O2)·2(C5H6N2)	Z = 1
Mr = 1621.20	F(000) = 793
Triclinic, P1	Dx = 1.872 Mg m^−3
a = 11.728 (4) Å	Mo Kα radiation, λ = 0.71073 Å
b = 13.621 (5) Å	Cell parameters from 24 reflections
c = 10.919 (2) Å	θ = 10.1–13.8°
α = 94.46 (3)°	µ = 1.28 mm^−1
β = 113.78 (2)°	T = 294 K
γ = 65.02 (2)°	Pillar, green
V = 1437.8 (7) Å^3	0.25 × 0.13 × 0.10 mm

Data collection

Rigaku AFC7R diffractometer	3590 reflections with I > 2σ(I)
Radiation source: rotating anode	Rint = 0.017
Graphite monochromator	θmax = 27.5°, θmin = 2.8°
ω–2θ scans	h = 0→15
Absorption correction: ψ scan (North, Phillips & Mathews, 1968)	k = −16→17
Tmin = 0.811, Tmax = 0.883	l = −14→12
6904 measured reflections	3 standard reflections every 150 reflections
6586 independent reflections	intensity decay: 8.1%

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.056	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.197	H-atom parameters not refined
S = 1.03	w = 1/[σ^2(Fo^2) + (0.0942P)^2 + 0.5397P] where P = (Fo^2 + 2Fc^2)/3
6586 reflections	(Δ/σ)max = 0.007
430 parameters	Δρmax = 0.74 e Å^−3
0 restraints	Δρmin = −0.43 e Å^−3

Special details

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

	x	y	z	Uiso*/Ueq
Cu1	0.0000	0.5000	0.0000	0.0604 (2)
Cu2	0.40222 (6)	0.02176 (5)	0.23227 (6)	0.0643 (2)
O1	−0.1834 (3)	0.5244 (3)	−0.1376 (3)	0.0655 (8)
O2	−0.0259 (3)	0.4354 (3)	0.1346 (3)	0.0659 (8)
O3	0.5764 (4)	0.0331 (3)	0.2829 (4)	0.0765 (10)
O4	0.3516 (4)	0.1261 (3)	0.3528 (4)	0.0763 (9)
O5	0.4761 (3)	−0.1047 (3)	0.1452 (4)	0.0681 (9)
O6	0.2577 (4)	−0.0186 (3)	0.2261 (4)	0.0717 (9)
N1	0.0994 (4)	0.3139 (3)	−0.0647 (4)	0.0623 (9)
N2	0.2702 (4)	0.1376 (3)	0.0443 (4)	0.0594 (9)
C1	0.1849 (5)	0.2397 (4)	0.0423 (5)	0.0625 (11)
H1	0.1845	0.2623	0.1248	0.075*
C2	0.2684 (5)	0.1078 (4)	−0.0764 (6)	0.0697 (13)
H2	0.3276	0.0372	−0.0809	0.084*
C3	0.1842 (6)	0.1762 (4)	−0.1914 (6)	0.0724 (13)
H3	0.1850	0.1531	−0.2736	0.087*
C4	0.0970 (5)	0.2806 (4)	−0.1842 (5)	0.0646 (12)
C5	−0.0010 (7)	0.3602 (5)	−0.3077 (6)	0.0896 (18)
H5A	−0.0516	0.4287	−0.2826	0.134*
H5B	−0.0640	0.3326	−0.3676	0.134*
H5C	0.0498	0.3703	−0.3521	0.134*
C6	−0.2615 (5)	0.4902 (4)	−0.1223 (5)	0.0631 (12)
C7	−0.2443 (5)	0.4410 (4)	−0.0068 (5)	0.0702 (13)
H7	−0.3126	0.4223	−0.0089	0.084*
C8	−0.1287 (5)	0.4186 (4)	0.1122 (6)	0.0682 (12)
C9	−0.3893 (7)	0.5076 (6)	−0.2480 (7)	0.0884 (17)
C10	−0.1205 (9)	0.3649 (8)	0.2350 (8)	0.110 (2)
C11	0.6127 (6)	0.0966 (4)	0.3615 (6)	0.0776 (14)
C12	0.5441 (6)	0.1680 (5)	0.4328 (6)	0.0797 (15)
H12	0.5835	0.2105	0.4885	0.096*
C13	0.4184 (6)	0.1773 (4)	0.4229 (5)	0.0696 (13)
C14	0.7513 (8)	0.0912 (7)	0.3767 (9)	0.108 (2)
C15	0.3455 (7)	0.2603 (5)	0.4996 (6)	0.0813 (15)
C16	0.4255 (5)	−0.1714 (4)	0.1021 (5)	0.0657 (12)
C17	0.3069 (6)	−0.1701 (4)	0.1030 (6)	0.0751 (14)
H17	0.2759	−0.2212	0.0593	0.090*
C18	0.2334 (5)	−0.0943 (4)	0.1676 (5)	0.0688 (13)
C19	0.5112 (7)	−0.2661 (5)	0.0459 (7)	0.0804 (15)
C20	0.1116 (7)	−0.1070 (6)	0.1716 (8)	0.0897 (17)
F1	−0.4661 (6)	0.6069 (5)	−0.2911 (7)	0.203 (3)
F2	−0.3636 (6)	0.4676 (9)	−0.3450 (6)	0.249 (5)
F3	−0.4688 (6)	0.4720 (6)	−0.2374 (6)	0.198 (3)
F4	−0.0830 (9)	0.4087 (7)	0.3403 (6)	0.204 (3)
F5	−0.2259 (7)	0.3551 (8)	0.2213 (6)	0.241 (4)
F6	−0.0191 (10)	0.2679 (6)	0.2698 (9)	0.242 (4)
F7	0.7612 (6)	0.0887 (5)	0.2633 (6)	0.159 (2)
F8	0.7770 (5)	0.1717 (5)	0.4361 (6)	0.153 (2)
F9	0.8521 (5)	0.0000 (5)	0.4518 (7)	0.170 (2)
F10	0.2391 (4)	0.3430 (3)	0.4175 (4)	0.1173 (14)
F11	0.4264 (5)	0.2970 (4)	0.5917 (4)	0.1265 (15)
F12	0.2991 (6)	0.2168 (4)	0.5623 (5)	0.1342 (16)
F13	0.5343 (5)	−0.2321 (4)	−0.0470 (4)	0.1158 (14)
F14	0.6359 (4)	−0.3223 (3)	0.1430 (5)	0.1239 (15)
F15	0.4574 (5)	−0.3339 (3)	−0.0045 (5)	0.1304 (17)
F16	0.1520 (5)	−0.1806 (5)	0.2649 (6)	0.174 (2)
F17	0.0413 (5)	−0.1343 (6)	0.0615 (6)	0.162 (2)
F18	0.0249 (6)	−0.0189 (5)	0.1936 (8)	0.182 (3)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Cu1	0.0543 (4)	0.0627 (5)	0.0661 (5)	−0.0290 (4)	0.0202 (4)	0.0033 (4)
Cu2	0.0605 (4)	0.0560 (3)	0.0768 (4)	−0.0268 (3)	0.0271 (3)	−0.0102 (3)
O1	0.0528 (17)	0.0684 (19)	0.074 (2)	−0.0302 (16)	0.0178 (15)	0.0026 (16)
O2	0.0616 (19)	0.072 (2)	0.071 (2)	−0.0350 (16)	0.0251 (16)	−0.0008 (16)
O3	0.067 (2)	0.073 (2)	0.093 (3)	−0.0371 (18)	0.031 (2)	−0.0240 (19)
O4	0.075 (2)	0.080 (2)	0.076 (2)	−0.036 (2)	0.0316 (19)	−0.0210 (19)
O5	0.0622 (19)	0.0564 (18)	0.093 (2)	−0.0318 (16)	0.0330 (18)	−0.0137 (17)
O6	0.069 (2)	0.070 (2)	0.086 (2)	−0.0355 (18)	0.0356 (19)	−0.0076 (18)
N1	0.063 (2)	0.057 (2)	0.061 (2)	−0.0210 (18)	0.0245 (19)	−0.0007 (18)
N2	0.058 (2)	0.053 (2)	0.071 (2)	−0.0255 (17)	0.0278 (19)	−0.0076 (18)
C1	0.067 (3)	0.057 (3)	0.064 (3)	−0.026 (2)	0.027 (2)	−0.007 (2)
C2	0.073 (3)	0.059 (3)	0.082 (4)	−0.027 (2)	0.039 (3)	−0.011 (3)
C3	0.086 (4)	0.069 (3)	0.074 (3)	−0.035 (3)	0.043 (3)	−0.017 (3)
C4	0.069 (3)	0.063 (3)	0.066 (3)	−0.034 (2)	0.025 (2)	−0.008 (2)
C5	0.100 (4)	0.080 (4)	0.068 (3)	−0.023 (3)	0.030 (3)	−0.002 (3)
C6	0.060 (3)	0.048 (2)	0.077 (3)	−0.023 (2)	0.026 (2)	−0.013 (2)
C7	0.063 (3)	0.074 (3)	0.085 (4)	−0.040 (3)	0.030 (3)	−0.008 (3)
C8	0.068 (3)	0.064 (3)	0.082 (3)	−0.032 (2)	0.036 (3)	−0.007 (2)
C9	0.081 (4)	0.095 (4)	0.084 (4)	−0.053 (4)	0.012 (3)	0.000 (3)
C10	0.114 (6)	0.147 (7)	0.092 (5)	−0.081 (6)	0.031 (4)	0.024 (5)
C11	0.072 (3)	0.072 (3)	0.084 (4)	−0.037 (3)	0.023 (3)	−0.015 (3)
C12	0.083 (4)	0.076 (3)	0.080 (4)	−0.040 (3)	0.029 (3)	−0.020 (3)
C13	0.074 (3)	0.061 (3)	0.061 (3)	−0.023 (3)	0.021 (3)	0.000 (2)
C14	0.082 (5)	0.129 (6)	0.132 (6)	−0.067 (5)	0.044 (5)	−0.056 (5)
C15	0.094 (4)	0.074 (3)	0.068 (3)	−0.034 (3)	0.027 (3)	−0.009 (3)
C16	0.068 (3)	0.056 (3)	0.076 (3)	−0.031 (2)	0.027 (3)	−0.002 (2)
C17	0.074 (3)	0.075 (3)	0.094 (4)	−0.046 (3)	0.038 (3)	−0.022 (3)
C18	0.060 (3)	0.073 (3)	0.078 (3)	−0.033 (2)	0.025 (2)	0.004 (3)
C19	0.088 (4)	0.075 (3)	0.104 (4)	−0.051 (3)	0.049 (4)	−0.027 (3)
C20	0.073 (4)	0.099 (4)	0.114 (5)	−0.045 (4)	0.045 (4)	−0.012 (4)
F1	0.146 (5)	0.131 (4)	0.194 (6)	−0.052 (4)	−0.066 (4)	0.058 (4)
F2	0.113 (4)	0.452 (13)	0.129 (4)	−0.111 (6)	0.031 (3)	−0.147 (7)
F3	0.142 (4)	0.306 (8)	0.155 (5)	−0.169 (5)	−0.021 (4)	0.054 (5)
F4	0.297 (9)	0.325 (10)	0.092 (3)	−0.219 (9)	0.083 (5)	−0.018 (5)
F5	0.178 (5)	0.464 (12)	0.147 (5)	−0.225 (7)	0.013 (4)	0.101 (6)
F6	0.290 (10)	0.172 (6)	0.246 (8)	−0.038 (6)	0.134 (8)	0.106 (6)
F7	0.155 (5)	0.238 (6)	0.172 (5)	−0.144 (5)	0.100 (4)	−0.097 (5)
F8	0.146 (4)	0.177 (4)	0.215 (5)	−0.126 (4)	0.103 (4)	−0.111 (4)
F9	0.071 (3)	0.166 (5)	0.232 (7)	−0.045 (3)	0.032 (3)	−0.031 (5)
F10	0.112 (3)	0.087 (2)	0.109 (3)	−0.005 (2)	0.044 (2)	−0.010 (2)
F11	0.126 (3)	0.140 (3)	0.108 (3)	−0.061 (3)	0.047 (3)	−0.068 (3)
F12	0.195 (5)	0.126 (3)	0.124 (3)	−0.069 (3)	0.107 (4)	−0.029 (3)
F13	0.156 (4)	0.125 (3)	0.135 (3)	−0.089 (3)	0.102 (3)	−0.055 (3)
F14	0.096 (3)	0.098 (3)	0.141 (4)	−0.013 (2)	0.049 (3)	−0.029 (3)
F15	0.142 (3)	0.111 (3)	0.226 (5)	−0.098 (3)	0.125 (4)	−0.096 (3)
F16	0.137 (4)	0.217 (6)	0.201 (5)	−0.095 (4)	0.063 (4)	0.067 (5)
F17	0.129 (4)	0.273 (7)	0.161 (4)	−0.147 (5)	0.075 (3)	−0.075 (5)
F18	0.133 (4)	0.146 (4)	0.349 (9)	−0.077 (4)	0.164 (5)	−0.072 (5)

Geometric parameters (Å, º)

Cu1—O1	1.966 (3)	C10—F5	1.248 (8)
Cu1—O1^i	1.966 (3)	C10—F6	1.300 (11)
Cu1—O2	1.953 (3)	C11—C12	1.387 (8)
Cu1—O2^i	1.953 (3)	C11—C14	1.535 (9)
Cu1—N1	2.485 (4)	C12—C13	1.385 (8)
Cu1—N1^i	2.485 (4)	C13—C15	1.524 (8)
Cu2—O3	1.961 (4)	C14—F7	1.287 (9)
Cu2—O4	1.932 (4)	C14—F8	1.313 (8)
Cu2—O5	1.942 (3)	C14—F9	1.323 (10)
Cu2—O6	1.967 (3)	C15—F10	1.303 (7)
Cu2—N2	2.231 (4)	C15—F11	1.310 (7)
O1—C6	1.257 (6)	C15—F12	1.324 (7)
O2—C8	1.246 (6)	C16—C17	1.387 (7)
O3—C11	1.252 (6)	C16—C19	1.527 (8)
O4—C13	1.257 (6)	C17—C18	1.390 (7)
O5—C16	1.249 (5)	C18—C20	1.527 (7)
O6—C18	1.245 (6)	C19—F13	1.310 (7)
N1—C1	1.331 (6)	C19—F14	1.334 (7)
N1—C4	1.342 (6)	C19—F15	1.298 (6)
N2—C1	1.322 (6)	C20—F16	1.279 (8)
N2—C2	1.343 (6)	C20—F17	1.286 (8)
C2—C3	1.351 (8)	C20—F18	1.286 (8)
C3—C4	1.377 (7)	C1—H1	0.9300
C4—C5	1.496 (7)	C2—H2	0.9300
C6—C7	1.375 (7)	C3—H3	0.9300
C6—C9	1.509 (7)	C5—H5A	0.9600
C7—C8	1.382 (7)	C5—H5B	0.9600
C8—C10	1.527 (8)	C5—H5C	0.9600
C9—F1	1.262 (8)	C7—H7	0.9300
C9—F2	1.241 (8)	C12—H12	0.9300
C9—F3	1.263 (8)	C17—H17	0.9300
C10—F4	1.257 (10)
O1—Cu1—O1^i	180.0	O2—C8—C10	113.4 (5)
O2—Cu1—O2^i	180.0	C7—C8—C10	117.9 (5)
O1—Cu1—O2	92.09 (14)	C6—C9—F1	112.9 (5)
O1—Cu1—O2^i	87.91 (14)	C6—C9—F2	113.1 (6)
O1^i—Cu1—O2^i	92.09 (14)	C6—C9—F3	116.1 (6)
O1^i—Cu1—O2	87.91 (14)	F1—C9—F2	103.5 (8)
O3—Cu2—O4	91.63 (16)	F1—C9—F3	104.0 (7)
O3—Cu2—O5	86.64 (14)	F2—C9—F3	106.1 (7)
O4—Cu2—O5	167.93 (16)	F5—C10—F4	109.1 (9)
O3—Cu2—O6	164.24 (16)	F5—C10—F6	107.2 (8)
O4—Cu2—O6	86.91 (16)	F4—C10—F6	100.3 (8)
O5—Cu2—O6	91.51 (14)	F5—C10—C8	116.0 (6)
O1—Cu1—N1	90.09 (14)	F4—C10—C8	113.2 (7)
O1^i—Cu1—N1	89.91 (14)	F6—C10—C8	109.8 (7)
O2^i—Cu1—N1	92.27 (14)	O3—C11—C12	128.2 (5)
O2—Cu1—N1	87.73 (14)	O3—C11—C14	113.1 (5)
O3—Cu2—N2	100.52 (16)	C12—C11—C14	118.6 (5)
O4—Cu2—N2	96.25 (15)	C11—C12—C13	121.6 (5)
O5—Cu2—N2	95.81 (15)	C11—C12—H12	119.2
O6—Cu2—N2	95.24 (15)	C13—C12—H12	119.2
Cu1—O1—C6	124.2 (3)	O4—C13—C12	127.3 (5)
Cu1—O2—C8	124.5 (3)	O4—C13—C15	113.6 (5)
Cu2—O3—C11	124.8 (4)	C12—C13—C15	119.1 (5)
Cu2—O4—C13	126.3 (4)	C11—C14—F7	112.5 (6)
Cu2—O5—C16	125.3 (3)	C11—C14—F8	113.6 (6)
Cu2—O6—C18	125.4 (3)	C11—C14—F9	109.1 (7)
Cu1—N1—C1	112.1 (3)	F7—C14—F8	108.2 (8)
Cu1—N1—C4	130.6 (3)	F7—C14—F9	106.3 (7)
C1—N1—C4	116.4 (4)	F8—C14—F9	106.8 (7)
Cu2—N2—C1	122.8 (3)	C13—C15—F10	110.8 (5)
Cu2—N2—C2	122.4 (3)	C13—C15—F11	112.9 (5)
C1—N2—C2	114.8 (4)	C13—C15—F12	110.9 (5)
N2—C1—N1	127.3 (4)	F10—C15—F11	108.4 (5)
N2—C2—C3	122.7 (5)	F10—C15—F12	106.9 (6)
C2—C3—C4	118.5 (5)	F11—C15—F12	106.7 (5)
N1—C4—C3	120.2 (5)	O5—C16—C17	128.3 (5)
N1—C4—C5	118.3 (5)	O5—C16—C19	113.3 (4)
C3—C4—C5	121.5 (5)	C17—C16—C19	118.4 (4)
N2—C1—H1	116.4	C16—C17—C18	121.5 (5)
N1—C1—H1	116.4	C16—C17—H17	119.3
N2—C2—H2	118.7	C18—C17—H17	119.3
C3—C2—H2	118.7	O6—C18—C17	127.4 (5)
C2—C3—H3	120.8	O6—C18—C20	115.9 (5)
C4—C3—H3	120.8	C17—C18—C20	116.6 (5)
C4—C5—H5A	109.5	C16—C19—F13	111.9 (5)
C4—C5—H5B	109.5	C16—C19—F14	109.7 (5)
H5A—C5—H5B	109.5	C16—C19—F15	114.2 (5)
C4—C5—H5C	109.5	F13—C19—F14	105.0 (5)
H5A—C5—H5C	109.5	F13—C19—F15	107.9 (5)
H5B—C5—H5C	109.5	F14—C19—F15	107.7 (5)
O1—C6—C7	128.0 (5)	C18—C20—F16	111.2 (5)
O1—C6—C9	114.2 (5)	C18—C20—F17	113.5 (6)
C7—C6—C9	117.8 (5)	C18—C20—F18	112.8 (6)
C6—C7—C8	122.1 (5)	F16—C20—F17	106.3 (6)
C6—C7—H7	119.0	F16—C20—F18	106.7 (7)
C8—C7—H7	119.0	F17—C20—F18	105.7 (6)
O2—C8—C7	128.7 (5)

Symmetry code: (i) −x, −y+1, −z.

(4b) tris-[bis-(1,1,1,5,5,5-hexafluoropentane-2,4-dionato)copper(II)]-bis [m-4-methylpyrimidine-N1:N3]

Crystal data

Cu3·6(C5HF6O2)·2(C5H6N2)	Z = 1
Mr = 1621.20	F(000) = 793
Triclinic, P1	Dx = 2.000 Mg m^−3
a = 11.552 (3) Å	Mo Kα radiation, λ = 0.71073 Å
b = 13.397 (4) Å	Cell parameters from 25 reflections
c = 10.505 (3) Å	θ = 12.7–16.3°
α = 95.48 (2)°	µ = 1.36 mm^−1
β = 112.982 (19)°	T = 100 K
γ = 64.503 (18)°	Pillar, green
V = 1345.8 (6) Å^3	0.25 × 0.12 × 0.10 mm

Data collection

Rigaku AFC7R diffractometer	5044 reflections with I > 2σ(I)
Radiation source: rotating anode	Rint = 0.017
Graphite monochromator	θmax = 27.5°, θmin = 2.3°
ω–2θ scans	h = −11→14
Absorption correction: numerical (Coppens et al., 1965)	k = −15→17
Tmin = 0.823, Tmax = 0.895	l = −13→12
6750 measured reflections	3 standard reflections every 150 reflections
6185 independent reflections	intensity decay: 2.8%

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.035	Hydrogen site location: difference Fourier map
wR(F^2) = 0.093	All H-atom parameters refined
S = 1.03	w = 1/[σ^2(Fo^2) + (0.0418P)^2 + 1.0143P] where P = (Fo^2 + 2Fc^2)/3
6185 reflections	(Δ/σ)max = 0.008
466 parameters	Δρmax = 0.62 e Å^−3
0 restraints	Δρmin = −0.58 e Å^−3

Special details

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

	x	y	z	Uiso*/Ueq
Cu1	0.0000	0.5000	0.0000	0.01848 (10)
Cu2	0.40377 (3)	0.02105 (2)	0.24953 (3)	0.01931 (8)
O1	−0.18544 (17)	0.52284 (14)	−0.13851 (17)	0.0217 (3)
O2	−0.02686 (17)	0.44061 (14)	0.14343 (17)	0.0215 (3)
O3	0.57838 (17)	0.03455 (15)	0.30184 (19)	0.0253 (4)
O4	0.34400 (18)	0.13268 (14)	0.37049 (18)	0.0248 (4)
O5	0.48443 (17)	−0.10936 (14)	0.16078 (18)	0.0227 (4)
O6	0.25497 (17)	−0.01933 (14)	0.23831 (18)	0.0226 (3)
N1	0.0987 (2)	0.30996 (17)	−0.0603 (2)	0.0208 (4)
N2	0.2740 (2)	0.13246 (16)	0.0539 (2)	0.0191 (4)
C1	0.1853 (2)	0.23777 (19)	0.0515 (3)	0.0201 (5)
C2	0.2766 (3)	0.0974 (2)	−0.0701 (3)	0.0226 (5)
C3	0.1901 (3)	0.1648 (2)	−0.1910 (3)	0.0227 (5)
C4	0.0990 (2)	0.2729 (2)	−0.1846 (2)	0.0205 (5)
C5	0.0015 (3)	0.3499 (2)	−0.3123 (3)	0.0283 (6)
C6	−0.2620 (2)	0.48641 (19)	−0.1198 (3)	0.0212 (5)
C7	−0.2433 (3)	0.4361 (2)	0.0007 (3)	0.0231 (5)
C8	−0.1282 (3)	0.41958 (19)	0.1234 (3)	0.0222 (5)
C9	−0.3913 (3)	0.5010 (2)	−0.2511 (3)	0.0275 (5)
C10	−0.1171 (3)	0.3685 (3)	0.2545 (3)	0.0362 (7)
C11	0.6108 (3)	0.1033 (2)	0.3804 (3)	0.0252 (5)
C12	0.5361 (3)	0.1801 (2)	0.4510 (3)	0.0266 (5)
C13	0.4078 (2)	0.1890 (2)	0.4389 (2)	0.0216 (5)
C14	0.7519 (3)	0.0973 (3)	0.3967 (3)	0.0377 (7)
C15	0.3263 (3)	0.2801 (2)	0.5115 (3)	0.0254 (5)
C16	0.4284 (2)	−0.17387 (19)	0.1036 (3)	0.0214 (5)
C17	0.3040 (3)	−0.1691 (2)	0.0957 (3)	0.0252 (5)
C18	0.2291 (2)	−0.0932 (2)	0.1674 (3)	0.0229 (5)
C19	0.5161 (3)	−0.2668 (2)	0.0380 (3)	0.0255 (5)
C20	0.1014 (3)	−0.1056 (2)	0.1656 (3)	0.0290 (6)
F1	−0.46939 (19)	0.60657 (16)	−0.2961 (2)	0.0558 (6)
F2	−0.3560 (2)	0.4474 (2)	−0.3505 (2)	0.0727 (8)
F3	−0.4741 (2)	0.46547 (19)	−0.2298 (2)	0.0560 (6)
F4	−0.1092 (3)	0.4364 (2)	0.3547 (2)	0.0642 (6)
F5	−0.2236 (2)	0.3463 (2)	0.2347 (2)	0.0687 (7)
F6	−0.0028 (2)	0.27520 (18)	0.3020 (2)	0.0629 (6)
F7	0.7590 (2)	0.09951 (18)	0.2743 (2)	0.0477 (5)
F8	0.7762 (2)	0.18098 (19)	0.4620 (2)	0.0614 (7)
F9	0.85435 (18)	0.00267 (19)	0.4684 (2)	0.0547 (5)
F10	0.22478 (18)	0.36426 (13)	0.41889 (17)	0.0373 (4)
F11	0.40654 (17)	0.31965 (14)	0.60977 (17)	0.0361 (4)
F12	0.26784 (17)	0.24268 (14)	0.57041 (17)	0.0338 (4)
F13	0.53001 (19)	−0.22466 (14)	−0.06234 (18)	0.0372 (4)
F14	0.64350 (16)	−0.32467 (14)	0.13174 (18)	0.0372 (4)
F15	0.46121 (17)	−0.33796 (13)	−0.01825 (19)	0.0353 (4)
F16	0.1445 (2)	−0.19755 (17)	0.2434 (2)	0.0514 (5)
F17	0.02267 (17)	−0.11661 (15)	0.03777 (18)	0.0384 (4)
F18	0.02194 (19)	−0.02037 (17)	0.2123 (2)	0.0481 (5)
H1	0.183 (3)	0.265 (2)	0.139 (3)	0.019 (7)*
H2	0.342 (3)	0.024 (2)	−0.069 (3)	0.017 (6)*
H3	0.197 (3)	0.140 (3)	−0.267 (3)	0.034 (8)*
H5A	0.037 (6)	0.391 (5)	−0.335 (6)	0.11 (2)*
H5B	−0.068 (5)	0.400 (4)	−0.306 (5)	0.073 (14)*
H5C	−0.028 (5)	0.314 (4)	−0.382 (5)	0.074 (14)*
H7	−0.310 (3)	0.417 (2)	−0.001 (3)	0.027 (8)*
H12	0.571 (4)	0.224 (3)	0.505 (4)	0.046 (10)*
H17	0.270 (3)	−0.218 (2)	0.047 (3)	0.022 (7)*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Cu1	0.01547 (19)	0.0203 (2)	0.0198 (2)	−0.00945 (15)	0.00461 (15)	0.00010 (15)
Cu2	0.01628 (14)	0.01745 (14)	0.02357 (16)	−0.00816 (11)	0.00667 (11)	−0.00432 (11)
O1	0.0181 (8)	0.0236 (8)	0.0224 (8)	−0.0106 (7)	0.0048 (7)	−0.0008 (7)
O2	0.0196 (8)	0.0226 (8)	0.0227 (8)	−0.0110 (7)	0.0063 (7)	−0.0009 (7)
O3	0.0203 (8)	0.0273 (9)	0.0288 (9)	−0.0130 (7)	0.0085 (7)	−0.0103 (7)
O4	0.0227 (8)	0.0246 (9)	0.0262 (9)	−0.0112 (7)	0.0085 (7)	−0.0072 (7)
O5	0.0190 (8)	0.0196 (8)	0.0309 (9)	−0.0111 (7)	0.0089 (7)	−0.0060 (7)
O6	0.0203 (8)	0.0217 (8)	0.0269 (9)	−0.0101 (7)	0.0091 (7)	−0.0032 (7)
N1	0.0188 (9)	0.0214 (10)	0.0220 (10)	−0.0091 (8)	0.0073 (8)	−0.0030 (8)
N2	0.0173 (9)	0.0181 (9)	0.0227 (10)	−0.0090 (8)	0.0069 (8)	−0.0019 (7)
C1	0.0186 (11)	0.0186 (11)	0.0234 (12)	−0.0087 (9)	0.0079 (9)	−0.0027 (9)
C2	0.0222 (11)	0.0180 (11)	0.0304 (13)	−0.0092 (9)	0.0130 (10)	−0.0048 (9)
C3	0.0253 (12)	0.0250 (12)	0.0225 (12)	−0.0129 (10)	0.0124 (10)	−0.0060 (10)
C4	0.0201 (11)	0.0218 (11)	0.0231 (11)	−0.0119 (9)	0.0089 (9)	−0.0037 (9)
C5	0.0293 (14)	0.0260 (13)	0.0238 (13)	−0.0083 (12)	0.0085 (11)	−0.0014 (10)
C6	0.0193 (11)	0.0163 (11)	0.0258 (12)	−0.0089 (9)	0.0061 (9)	−0.0052 (9)
C7	0.0197 (11)	0.0213 (11)	0.0294 (13)	−0.0120 (9)	0.0071 (10)	−0.0023 (9)
C8	0.0232 (12)	0.0188 (11)	0.0280 (12)	−0.0101 (9)	0.0122 (10)	−0.0025 (9)
C9	0.0241 (12)	0.0288 (13)	0.0297 (13)	−0.0158 (11)	0.0058 (10)	−0.0049 (10)
C10	0.0320 (15)	0.0501 (18)	0.0332 (15)	−0.0248 (14)	0.0089 (12)	0.0063 (13)
C11	0.0211 (12)	0.0281 (13)	0.0258 (12)	−0.0134 (10)	0.0062 (10)	−0.0059 (10)
C12	0.0260 (13)	0.0252 (12)	0.0277 (13)	−0.0144 (11)	0.0073 (10)	−0.0087 (10)
C13	0.0223 (11)	0.0203 (11)	0.0181 (11)	−0.0091 (9)	0.0039 (9)	−0.0016 (9)
C14	0.0280 (14)	0.0458 (17)	0.0452 (17)	−0.0245 (13)	0.0150 (13)	−0.0243 (14)
C15	0.0263 (12)	0.0246 (12)	0.0219 (12)	−0.0103 (10)	0.0072 (10)	−0.0035 (9)
C16	0.0206 (11)	0.0195 (11)	0.0239 (12)	−0.0103 (9)	0.0067 (9)	−0.0020 (9)
C17	0.0233 (12)	0.0236 (12)	0.0328 (13)	−0.0149 (10)	0.0107 (10)	−0.0083 (10)
C18	0.0170 (11)	0.0249 (12)	0.0277 (12)	−0.0114 (9)	0.0063 (9)	0.0005 (10)
C19	0.0263 (12)	0.0255 (12)	0.0331 (14)	−0.0174 (10)	0.0142 (11)	−0.0091 (10)
C20	0.0239 (12)	0.0319 (14)	0.0359 (15)	−0.0165 (11)	0.0108 (11)	−0.0022 (11)
F1	0.0374 (10)	0.0356 (10)	0.0604 (13)	−0.0154 (8)	−0.0178 (9)	0.0135 (9)
F2	0.0377 (11)	0.117 (2)	0.0421 (12)	−0.0279 (12)	0.0089 (9)	−0.0437 (13)
F3	0.0428 (11)	0.0774 (15)	0.0521 (12)	−0.0478 (11)	−0.0060 (9)	0.0121 (10)
F4	0.0997 (18)	0.0869 (17)	0.0334 (10)	−0.0576 (15)	0.0344 (12)	−0.0123 (10)
F5	0.0542 (13)	0.123 (2)	0.0498 (12)	−0.0628 (14)	0.0056 (10)	0.0267 (13)
F6	0.0506 (12)	0.0569 (13)	0.0691 (15)	−0.0133 (10)	0.0128 (11)	0.0369 (11)
F7	0.0464 (11)	0.0681 (13)	0.0547 (12)	−0.0403 (10)	0.0325 (9)	−0.0268 (10)
F8	0.0540 (12)	0.0782 (15)	0.0870 (16)	−0.0545 (12)	0.0436 (12)	−0.0581 (13)
F9	0.0204 (9)	0.0706 (14)	0.0598 (13)	−0.0169 (9)	0.0068 (8)	−0.0110 (11)
F10	0.0368 (9)	0.0248 (8)	0.0341 (9)	−0.0005 (7)	0.0115 (7)	0.0006 (7)
F11	0.0371 (9)	0.0386 (9)	0.0346 (9)	−0.0203 (8)	0.0150 (7)	−0.0203 (7)
F12	0.0398 (9)	0.0368 (9)	0.0328 (8)	−0.0178 (8)	0.0217 (7)	−0.0093 (7)
F13	0.0513 (10)	0.0420 (9)	0.0400 (9)	−0.0304 (8)	0.0301 (8)	−0.0156 (8)
F14	0.0246 (8)	0.0324 (9)	0.0439 (10)	−0.0056 (7)	0.0129 (7)	−0.0149 (7)
F15	0.0390 (9)	0.0335 (9)	0.0543 (11)	−0.0281 (8)	0.0292 (8)	−0.0251 (8)
F16	0.0403 (10)	0.0611 (13)	0.0616 (13)	−0.0279 (9)	0.0156 (9)	0.0207 (10)
F17	0.0264 (8)	0.0534 (11)	0.0419 (10)	−0.0267 (8)	0.0100 (7)	−0.0088 (8)
F18	0.0364 (10)	0.0558 (12)	0.0718 (13)	−0.0271 (9)	0.0369 (10)	−0.0271 (10)

Geometric parameters (Å, º)

Cu1—O1	1.9715 (17)	C10—F5	1.323 (3)
Cu1—O1^i	1.9715 (17)	C10—F4	1.326 (4)
Cu1—O2	1.9509 (17)	C11—C12	1.394 (4)
Cu1—O2^i	1.9509 (17)	C11—C14	1.538 (4)
Cu1—N1	2.437 (2)	C12—C13	1.390 (4)
Cu1—N1^i	2.437 (2)	C13—C15	1.534 (3)
Cu2—O3	1.9578 (18)	C14—F7	1.324 (4)
Cu2—O4	1.9393 (18)	C14—F8	1.334 (3)
Cu2—O5	1.9379 (17)	C14—F9	1.330 (4)
Cu2—O6	1.9727 (18)	C15—F10	1.332 (3)
Cu2—N2	2.225 (2)	C15—F11	1.332 (3)
O1—C6	1.259 (3)	C15—F12	1.330 (3)
O2—C8	1.255 (3)	C16—C17	1.380 (3)
O3—C11	1.257 (3)	C16—C19	1.532 (3)
O4—C13	1.261 (3)	C17—C18	1.398 (4)
O5—C16	1.267 (3)	C18—C20	1.547 (3)
O6—C18	1.251 (3)	C19—F13	1.334 (3)
N1—C1	1.335 (3)	C19—F14	1.330 (3)
N1—C4	1.352 (3)	C19—F15	1.335 (3)
N2—C1	1.335 (3)	C20—F16	1.334 (3)
N2—C2	1.349 (3)	C20—F17	1.333 (3)
C2—C3	1.370 (4)	C20—F18	1.315 (3)
C3—C4	1.390 (3)	C1—H1	0.96 (3)
C4—C5	1.489 (4)	C2—H2	0.95 (3)
C6—C7	1.388 (4)	C3—H3	0.85 (3)
C6—C9	1.537 (3)	C5—H5A	0.90 (6)
C7—C8	1.393 (3)	C5—H5B	0.82 (5)
C8—C10	1.533 (4)	C5—H5C	0.87 (5)
C9—F2	1.308 (3)	C7—H7	0.91 (3)
C9—F1	1.317 (3)	C12—H12	0.90 (4)
C9—F3	1.331 (3)	C17—H17	0.91 (3)
C10—F6	1.319 (4)
O1—Cu1—O1^i	180.0	C6—C7—H7	118.3 (19)
O2—Cu1—O2^i	180.0	C8—C7—H7	120.3 (19)
O1—Cu1—O2	92.21 (7)	O2—C8—C7	128.4 (2)
O1—Cu1—O2^i	87.79 (7)	O2—C8—C10	112.8 (2)
O1^i—Cu1—O2^i	92.21 (7)	C7—C8—C10	118.8 (2)
O1^i—Cu1—O2	87.79 (7)	C6—C9—F1	111.0 (2)
O1—Cu1—N1	90.23 (7)	C6—C9—F2	111.1 (2)
O1^i—Cu1—N1	89.77 (7)	C6—C9—F3	113.0 (2)
O2—Cu1—N1	87.14 (7)	F1—C9—F2	108.5 (3)
O2^i—Cu1—N1	92.86 (7)	F1—C9—F3	105.3 (2)
O2^i—Cu1—N1^i	87.14 (7)	F2—C9—F3	107.7 (2)
O2—Cu1—N1^i	92.86 (7)	C8—C10—F4	110.4 (2)
O1—Cu1—N1^i	89.77 (7)	C8—C10—F5	113.3 (2)
O1^i—Cu1—N1^i	90.23 (7)	C8—C10—F6	110.7 (2)
N1—Cu1—N1^i	180.0	F4—C10—F5	107.8 (3)
O3—Cu2—O4	92.00 (8)	F4—C10—F6	106.7 (3)
O3—Cu2—O5	86.24 (7)	F5—C10—F6	107.7 (3)
O3—Cu2—O6	165.64 (8)	O3—C11—C12	128.2 (2)
O4—Cu2—O5	169.08 (8)	O3—C11—C14	112.9 (2)
O4—Cu2—O6	87.22 (8)	C12—C11—C14	118.9 (2)
O5—Cu2—O6	91.82 (7)	C11—C12—C13	121.0 (2)
O3—Cu2—N2	100.68 (8)	C11—C12—H12	120 (2)
O4—Cu2—N2	95.99 (8)	C13—C12—H12	119 (2)
O5—Cu2—N2	94.94 (8)	O4—C13—C12	128.2 (2)
O6—Cu2—N2	93.66 (7)	O4—C13—C15	113.2 (2)
Cu1—O1—C6	123.81 (16)	C12—C13—C15	118.5 (2)
Cu1—O2—C8	124.78 (16)	C11—C14—F7	111.0 (2)
Cu2—O3—C11	125.00 (17)	C11—C14—F9	109.9 (3)
Cu2—O4—C13	125.39 (16)	C11—C14—F8	112.8 (2)
Cu2—O5—C16	125.12 (16)	F7—C14—F8	107.4 (3)
Cu2—O6—C18	123.89 (16)	F7—C14—F9	107.4 (2)
Cu1—N1—C1	112.37 (15)	F8—C14—F9	108.1 (2)
Cu1—N1—C4	129.20 (16)	C13—C15—F10	109.7 (2)
C1—N1—C4	117.1 (2)	C13—C15—F11	112.4 (2)
Cu2—N2—C1	121.86 (16)	C13—C15—F12	111.2 (2)
Cu2—N2—C2	122.39 (16)	F10—C15—F11	108.0 (2)
C1—N2—C2	115.7 (2)	F10—C15—F12	107.6 (2)
N1—C1—N2	126.7 (2)	F11—C15—F12	107.8 (2)
N2—C2—C3	121.8 (2)	O5—C16—C17	128.2 (2)
C2—C3—C4	118.8 (2)	O5—C16—C19	112.4 (2)
N1—C4—C3	119.9 (2)	C17—C16—C19	119.4 (2)
N1—C4—C5	118.8 (2)	C16—C17—C18	120.9 (2)
C3—C4—C5	121.4 (2)	C16—C17—H17	121.1 (18)
N1—C1—H1	116.4 (16)	C18—C17—H17	118.0 (18)
N2—C1—H1	116.9 (16)	O6—C18—C17	128.6 (2)
N2—C2—H2	116.4 (16)	O6—C18—C20	115.2 (2)
C3—C2—H2	121.7 (16)	C17—C18—C20	116.1 (2)
C2—C3—H3	119 (2)	C16—C19—F13	110.6 (2)
C4—C3—H3	123 (2)	C16—C19—F14	110.8 (2)
C4—C5—H5A	114 (4)	C16—C19—F15	113.2 (2)
C4—C5—H5B	115 (3)	F13—C19—F14	107.1 (2)
C4—C5—H5C	111 (3)	F13—C19—F15	107.1 (2)
H5A—C5—H5B	99 (4)	F14—C19—F15	107.7 (2)
H5A—C5—H5C	111 (4)	C18—C20—F16	109.4 (2)
H5B—C5—H5C	106 (4)	C18—C20—F17	111.3 (2)
O1—C6—C7	128.6 (2)	C18—C20—F18	112.6 (2)
O1—C6—C9	113.2 (2)	F16—C20—F17	106.8 (2)
C7—C6—C9	118.2 (2)	F16—C20—F18	108.8 (2)
C6—C7—C8	121.3 (2)	F17—C20—F18	107.7 (2)

Symmetry code: (i) −x, −y+1, −z.