catena-Poly[[bis­(α-thenoyltrifluoro­acetonato-κ²O,O′)­copper(II)]-μ-1,4-di-3-pyridyl-2,3-diaza-1,3-butadiene-κ²N:N′]

The title compound, [Cu(C₈H₄F₃O₂S)₂(C₁₂H₁₀N₄)]_n or [Cu(tta)₂(L2)₂]_n (L2 = 1,4-di-3-pyridyl-2,3-diaza-1,3-butadiene and tta = α-thenoyltrifluoro­acetonate), consists of undulating chains containing two crystallographically distinct Cu^II centers that are each located on inversion centers. Each Cu^II center exhibits distorted octa­hedral coordination provided by two pyridyl N atoms from two equivalent L2 ligands and four O atoms from two equivalent tta ligands. The chains inter­act through weak C—F...H—C contacts.

Key indicators

• Single-crystal X-ray study
• T = 294 K
• Mean [sigma](C-C) = 0.004 Å
• Disorder in main residue
• R factor = 0.045
• wR factor = 0.131
• Data-to-parameter ratio = 14.0

checkCIF/PLATON results

No syntax errors found



Alert level B
PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for        C13

Alert level C
PLAT062_ALERT_4_C Rescale T(min) & T(max) by .....................       0.86
PLAT154_ALERT_1_C The su's on the Cell Angles are Equal (x 10000)         100 Deg.
PLAT180_ALERT_3_C Check Cell Rounding: # of Values Ending with 0 =          4
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         O3
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C21
PLAT301_ALERT_3_C Main Residue  Disorder .........................      18.00 Perc.
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C23    -   C24    ...       1.39 Ang.

Alert level G
ABSTM02_ALERT_3_G  When printed, the submitted absorption T values will be
            replaced by the scaled T values. Since the ratio of scaled T's
            is identical to the ratio of reported T values, the scaling
            does not imply a change to the absorption corrections used in
            the study.
            Ratio of Tmax expected/reported      0.859
            Tmax scaled      0.859 Tmin scaled      0.700

   0 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
   7 ALERT level C = Check and explain
   1 ALERT level G = General alerts; check

   1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   4 ALERT type 2 Indicator that the structure model may be wrong or deficient
   3 ALERT type 3 Indicator that the structure quality may be low
   1 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check


checkCIF publication errors

Alert level A
PUBL024_ALERT_1_A The number of authors is greater than 5.
              Please specify the role of each of the co-authors
              for your paper.

Author Response: Will Perkins was an undergraduate research assistant for NSF Grant 0315152, which help provide the funding for this collaborative research project that resulted in the submission of this manuscript. Will assisted in the initial preparation of the manuscript, graphics, and cif.

 Tamara Maxwell was an undergraduate research assistant for NSF Grant 0315152,
 which provided the funding for this collaborative research project that
 resulted in the submission of this manuscript.  Tamara synthesized,
 characterized, and prepared the crystals of the title compound.

 Ken Williams is the Co-PI for NSF Grant 0315152, which provided the funding for
 this collaborative research project that resulted in the submission of this
 manuscript.  Ken also helped supervise and direct the work of Tamara Maxwell,
 the undergraduate student who prepared crystals of the title compound.  Ken
 also assisted in the preparation of this manuscript.

 Andrea Goforth was graduate research assistant for the linked NSF Grant 0314164
  which help provide the funding for this collaborative research project that
 resulted in the submission of this manuscript.  Andrea provided assistance in
 the synthesis of the L2 ligand that was subsequently used to prepare the title
 compound.  Andrea also assisted in the preparation of this manuscript.

 Mark Smith is the crystallographer who collected the diffraction data and
 solved the crystal structure of the title compound.  Mark also assisted in the
 preparation of this manuscript.

 LeRoy Peterson, Jr. is the PI of NSF Grant 0315152, which provided the funding
 for this collaborative research project that resulted in the submission of this
 manuscript. LeRoy also helped supervise and direct the work of Tamara Maxwell,
 the undergraduate student who prepared crystals of the title compound.  LeRoy
 also assisted in the preparation and was responsible for the submission of this
 manuscript.

 Hans-Conrad zur Loye is the PI for the linked NSF Grant 0314164, which helped
 provide the funding for this collaborative research project that resulted in
 the submission of this manuscript.  Hans-Conrad directed the work of graduate
 student Andrea Goforth, who in turn assisted undergraduate student Tamara
 Maxwell in synthesizing the L2 ligand that was used in the preparation of
 the title compound.  Hans-Conrad also assisted in the preparation of this
 manuscript.

PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for        C13
 RESPONSE:  This is due to minor disorder of the CF~3~ group, which was not
   This is due to minor disorder of the CF~3~ group, which was not
 modeled.  The Ueq value for C13 is lower than its neighbors because its
 neighbors are fluoride atoms, which have large Ueq values probably due to
 the minor disorder.


   1 ALERT level A = Data missing that is essential or data in wrong format
   0 ALERT level G = General alerts. Data that may be required is missing

---

Computing details

Data collection: SMART-NT (Bruker, 2001 or?? 1998); cell refinement: SAINT-Plus-NT (Bruker, 2001); data reduction: SAINT-Plus-NT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Sheldrick, 2000) and DIAMOND (Brandenburg, 2005); software used to prepare material for publication: SHELXTL.

catena-Poly[[bis(α-thenoyltrifluoroacetonato-κ²O,O')copper(II)]-µ- 1,4-di-3-pyridyl-2,3-diaza-1,3-butadiene-κ²N:N']

Crystal data

[Cu(C8H4F3O2S)2(C12H10N4)]	Z = 2
Mr = 716.12	F(000) = 722
Triclinic, P1	Dx = 1.596 Mg m^−3
Hall symbol: -P 1	Mo Kα radiation, λ = 0.71073 Å
a = 9.7970 (5) Å	Cell parameters from 8339 reflections
b = 12.5007 (6) Å	θ = 2.3–26.4°
c = 13.9823 (7) Å	µ = 0.95 mm^−1
α = 98.453 (1)°	T = 294 K
β = 105.171 (1)°	Prism, green
γ = 110.736 (1)°	0.42 × 0.28 × 0.16 mm
V = 1490.19 (13) Å^3

Data collection

Bruker SMART APEX CCD diffractometer	6101 independent reflections
Radiation source: fine-focus sealed tube	4938 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.027
ω scans	θmax = 26.4°, θmin = 1.6°
Absorption correction: multi-scan (SADABS; Bruker, 2001)	h = −12→12
Tmin = 0.816, Tmax = 1.000	k = −15→15
16194 measured reflections	l = −17→17

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: inferred from neighbouring sites
wR(F^2) = 0.131	H-atom parameters constrained
S = 1.04	w = 1/[σ^2(Fo^2) + (0.0817P)^2 + 0.2214P] where P = (Fo^2 + 2Fc^2)/3
6101 reflections	(Δ/σ)max < 0.001
435 parameters	Δρmax = 0.45 e Å^−3
24 restraints	Δρmin = −0.34 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. 24 restraints used to model –C4H4S (thiophene) substituent disorder. 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	Occ. (<1)
Cu1	0.0000	0.5000	0.0000	0.04555 (13)
Cu2	0.5000	0.0000	0.5000	0.05113 (14)
C1	0.0537 (3)	0.5299 (2)	0.22603 (19)	0.0527 (6)
H1	0.1374	0.5127	0.2221	0.063*
C2	0.0333 (3)	0.5472 (2)	0.3208 (2)	0.0557 (6)
C3	−0.0894 (3)	0.5764 (3)	0.3258 (2)	0.0659 (7)
H3	−0.1066	0.5908	0.3878	0.079*
C4	−0.1846 (3)	0.5835 (3)	0.2382 (3)	0.0701 (8)
H4	−0.2671	0.6031	0.2403	0.084*
C5	−0.1581 (3)	0.5617 (2)	0.1472 (2)	0.0623 (7)
H5	−0.2256	0.5648	0.0879	0.075*
C6	0.1309 (3)	0.5252 (3)	0.4079 (2)	0.0629 (7)
H6	0.1376	0.5556	0.4746	0.075*
C7	0.4214 (3)	0.2100 (3)	0.4974 (2)	0.0585 (6)
H7	0.3824	0.1744	0.4271	0.070*
C8	0.4064 (3)	0.3134 (2)	0.53118 (19)	0.0566 (6)
C9	0.4686 (3)	0.3680 (3)	0.6364 (2)	0.0643 (7)
H9	0.4624	0.4385	0.6621	0.077*
C10	0.5387 (3)	0.3166 (3)	0.7011 (2)	0.0699 (8)
H10	0.5807	0.3517	0.7716	0.084*
C11	0.5468 (3)	0.2126 (3)	0.6616 (2)	0.0652 (7)
H11	0.5941	0.1781	0.7066	0.078*
C12	0.3263 (3)	0.3600 (3)	0.4556 (2)	0.0587 (6)
H12	0.3047	0.3277	0.3862	0.070*
C13	0.3368 (3)	0.8445 (3)	0.0321 (2)	0.0716 (8)
C14	0.1771 (3)	0.7450 (2)	0.00478 (19)	0.0562 (6)
C15	0.0531 (3)	0.7617 (2)	−0.0533 (2)	0.0603 (6)
H15	0.0739	0.8296	−0.0767	0.072*
C16	−0.1041 (3)	0.6822 (2)	−0.07980 (19)	0.0547 (6)
C17A	−0.2248 (3)	0.7190 (2)	−0.1295 (2)	0.0617 (6)	0.776 (4)
C18A	−0.2195 (15)	0.8170 (10)	−0.1636 (12)	0.0749 (17)	0.776 (4)
H18A	−0.1275	0.8781	−0.1585	0.090*	0.776 (4)
C19A	−0.3663 (12)	0.8166 (11)	−0.2071 (11)	0.0967 (14)	0.776 (4)
H19A	−0.3827	0.8752	−0.2362	0.116*	0.776 (4)
C20A	−0.4797 (10)	0.7212 (13)	−0.2013 (14)	0.1038 (17)	0.776 (4)
H20A	−0.5844	0.7061	−0.2258	0.125*	0.776 (4)
S1A	−0.41183 (16)	0.63215 (15)	−0.1451 (2)	0.0914 (5)	0.776 (4)
C17B	−0.2248 (3)	0.7190 (2)	−0.1295 (2)	0.0617 (6)	0.224 (4)
C18B	−0.3814 (18)	0.661 (2)	−0.148 (3)	0.0914 (5)	0.224 (4)
H18B	−0.4257	0.5892	−0.1326	0.110*	0.224 (4)
C19B	−0.467 (2)	0.722 (4)	−0.191 (5)	0.1038 (17)	0.224 (4)
H19B	−0.5741	0.6952	−0.2079	0.125*	0.224 (4)
C20B	−0.376 (3)	0.823 (3)	−0.205 (4)	0.0967 (14)	0.224 (4)
H20B	−0.4133	0.8747	−0.2328	0.116*	0.224 (4)
S1B	−0.1885 (14)	0.8470 (9)	−0.1667 (11)	0.0749 (17)	0.224 (4)
C21	0.8095 (4)	0.1699 (3)	0.3366 (3)	0.0724 (8)
C22	0.7538 (3)	0.1179 (2)	0.4184 (2)	0.0583 (6)
C23	0.8656 (3)	0.1207 (3)	0.5044 (2)	0.0633 (7)
H23	0.9660	0.1431	0.5028	0.076*
C24	0.8412 (3)	0.0928 (2)	0.5932 (2)	0.0560 (6)
C25A	0.9749 (3)	0.1097 (2)	0.6809 (2)	0.0588 (6)	0.818 (4)
C26A	1.1195 (12)	0.1183 (17)	0.6845 (12)	0.0713 (16)	0.818 (4)
H26A	1.1494	0.1116	0.6268	0.086*	0.818 (4)
C27A	1.2181 (7)	0.1385 (7)	0.7848 (5)	0.0836 (13)	0.818 (4)
H27A	1.3212	0.1490	0.8009	0.100*	0.818 (4)
C28A	1.1470 (5)	0.1408 (5)	0.8553 (4)	0.0789 (13)	0.818 (4)
H28A	1.1945	0.1527	0.9252	0.095*	0.818 (4)
S2A	0.95748 (16)	0.11884 (12)	0.79931 (9)	0.0757 (4)	0.818 (4)
C25B	0.9749 (3)	0.1097 (2)	0.6809 (2)	0.0588 (6)	0.182 (4)
C26B	0.963 (3)	0.102 (2)	0.7755 (12)	0.0757 (4)	0.182 (4)
H26B	0.8726	0.0897	0.7908	0.091*	0.182 (4)
C27B	1.102 (3)	0.114 (3)	0.8466 (14)	0.0789 (13)	0.182 (4)
H27B	1.1153	0.1109	0.9143	0.095*	0.182 (4)
C28B	1.216 (2)	0.131 (3)	0.8049 (18)	0.0836 (13)	0.182 (4)
H28B	1.3158	0.1403	0.8403	0.100*	0.182 (4)
S2B	1.1521 (14)	0.131 (2)	0.6781 (14)	0.0713 (16)	0.182 (4)
F1	0.4032 (3)	0.8890 (2)	0.13038 (17)	0.1207 (9)
F2	0.3381 (3)	0.9347 (2)	−0.0058 (2)	0.1360 (11)
F3	0.4293 (3)	0.8074 (3)	0.0010 (3)	0.1541 (13)
F4	0.8209 (3)	0.28127 (19)	0.34961 (19)	0.1081 (7)
F5	0.7124 (2)	0.1116 (2)	0.24276 (15)	0.1020 (7)
F6	0.9482 (2)	0.1745 (2)	0.33819 (17)	0.1017 (7)
N1	−0.0386 (2)	0.53615 (19)	0.14054 (17)	0.0543 (5)
N2	0.2054 (3)	0.4648 (2)	0.39160 (16)	0.0601 (5)
N3	0.2851 (3)	0.4416 (2)	0.48007 (17)	0.0622 (6)
N4	0.4884 (2)	0.1583 (2)	0.55963 (17)	0.0600 (5)
O1	0.1810 (2)	0.66011 (17)	0.04207 (14)	0.0637 (5)
O2	−0.1486 (2)	0.58207 (16)	−0.06250 (14)	0.0602 (4)
O3	0.6108 (2)	0.08233 (19)	0.39875 (16)	0.0716 (5)
O4	0.7110 (2)	0.05473 (18)	0.60634 (15)	0.0653 (5)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Cu1	0.0398 (2)	0.0492 (2)	0.0491 (2)	0.02067 (17)	0.01096 (16)	0.01889 (18)
Cu2	0.0389 (2)	0.0616 (3)	0.0526 (3)	0.02118 (19)	0.00989 (17)	0.0231 (2)
C1	0.0457 (12)	0.0532 (14)	0.0592 (15)	0.0221 (11)	0.0146 (11)	0.0162 (11)
C2	0.0580 (14)	0.0496 (13)	0.0638 (16)	0.0234 (11)	0.0226 (12)	0.0208 (12)
C3	0.0733 (17)	0.0663 (17)	0.0780 (19)	0.0370 (14)	0.0390 (15)	0.0304 (15)
C4	0.0621 (16)	0.0770 (19)	0.096 (2)	0.0414 (15)	0.0378 (16)	0.0406 (17)
C5	0.0508 (14)	0.0667 (16)	0.0826 (19)	0.0307 (13)	0.0251 (13)	0.0366 (15)
C6	0.0652 (16)	0.0665 (17)	0.0593 (16)	0.0279 (14)	0.0240 (13)	0.0162 (13)
C7	0.0561 (14)	0.0722 (17)	0.0484 (14)	0.0277 (13)	0.0139 (11)	0.0235 (13)
C8	0.0481 (13)	0.0698 (16)	0.0516 (14)	0.0215 (12)	0.0160 (11)	0.0237 (12)
C9	0.0600 (15)	0.0775 (19)	0.0566 (16)	0.0271 (14)	0.0219 (13)	0.0207 (14)
C10	0.0577 (15)	0.101 (2)	0.0474 (14)	0.0288 (16)	0.0162 (12)	0.0232 (15)
C11	0.0563 (14)	0.089 (2)	0.0536 (15)	0.0314 (14)	0.0149 (12)	0.0327 (15)
C12	0.0568 (14)	0.0675 (16)	0.0516 (14)	0.0249 (13)	0.0163 (11)	0.0211 (12)
C13	0.0595 (16)	0.082 (2)	0.0660 (18)	0.0207 (15)	0.0161 (14)	0.0304 (16)
C14	0.0604 (15)	0.0596 (15)	0.0480 (13)	0.0218 (12)	0.0196 (11)	0.0174 (12)
C15	0.0622 (15)	0.0542 (14)	0.0591 (15)	0.0193 (12)	0.0135 (12)	0.0240 (12)
C16	0.0637 (15)	0.0557 (15)	0.0456 (13)	0.0253 (12)	0.0184 (11)	0.0142 (11)
C17A	0.0661 (16)	0.0636 (16)	0.0510 (14)	0.0289 (13)	0.0142 (12)	0.0070 (12)
C18A	0.080 (4)	0.071 (5)	0.0790 (16)	0.033 (4)	0.022 (2)	0.038 (3)
C19A	0.123 (4)	0.108 (3)	0.077 (2)	0.080 (3)	0.017 (2)	0.022 (2)
C20A	0.081 (3)	0.124 (4)	0.098 (5)	0.062 (3)	0.002 (3)	0.009 (3)
S1A	0.0627 (8)	0.0878 (11)	0.1060 (9)	0.0287 (7)	0.0137 (7)	0.0081 (9)
C17B	0.0661 (16)	0.0636 (16)	0.0510 (14)	0.0289 (13)	0.0142 (12)	0.0070 (12)
C18B	0.0627 (8)	0.0878 (11)	0.1060 (9)	0.0287 (7)	0.0137 (7)	0.0081 (9)
C19B	0.081 (3)	0.124 (4)	0.098 (5)	0.062 (3)	0.002 (3)	0.009 (3)
C20B	0.123 (4)	0.108 (3)	0.077 (2)	0.080 (3)	0.017 (2)	0.022 (2)
S1B	0.080 (4)	0.071 (5)	0.0790 (16)	0.033 (4)	0.022 (2)	0.038 (3)
C21	0.0632 (17)	0.073 (2)	0.074 (2)	0.0226 (15)	0.0181 (15)	0.0221 (15)
C22	0.0476 (13)	0.0531 (14)	0.0655 (16)	0.0169 (11)	0.0131 (12)	0.0120 (12)
C23	0.0454 (13)	0.0748 (18)	0.0634 (16)	0.0206 (12)	0.0148 (12)	0.0172 (14)
C24	0.0463 (13)	0.0534 (14)	0.0625 (16)	0.0204 (11)	0.0126 (11)	0.0104 (12)
C25A	0.0552 (14)	0.0554 (15)	0.0582 (15)	0.0217 (12)	0.0121 (12)	0.0097 (12)
C26A	0.047 (4)	0.085 (4)	0.074 (2)	0.027 (4)	0.013 (3)	0.0168 (17)
C27A	0.0636 (19)	0.091 (3)	0.084 (3)	0.0356 (18)	0.002 (2)	0.021 (2)
C28A	0.071 (3)	0.074 (4)	0.063 (2)	0.017 (3)	−0.002 (2)	0.015 (2)
S2A	0.0762 (6)	0.0819 (7)	0.0625 (7)	0.0261 (5)	0.0211 (5)	0.0208 (6)
C25B	0.0552 (14)	0.0554 (15)	0.0582 (15)	0.0217 (12)	0.0121 (12)	0.0097 (12)
C26B	0.0762 (6)	0.0819 (7)	0.0625 (7)	0.0261 (5)	0.0211 (5)	0.0208 (6)
C27B	0.071 (3)	0.074 (4)	0.063 (2)	0.017 (3)	−0.002 (2)	0.015 (2)
C28B	0.0636 (19)	0.091 (3)	0.084 (3)	0.0356 (18)	0.002 (2)	0.021 (2)
S2B	0.047 (4)	0.085 (4)	0.074 (2)	0.027 (4)	0.013 (3)	0.0168 (17)
F1	0.0948 (15)	0.1192 (19)	0.0767 (14)	−0.0080 (13)	−0.0057 (11)	0.0181 (13)
F2	0.0815 (14)	0.1165 (18)	0.164 (2)	−0.0036 (12)	0.0021 (14)	0.0896 (18)
F3	0.0933 (16)	0.141 (2)	0.214 (3)	0.0205 (16)	0.089 (2)	0.007 (2)
F4	0.1337 (19)	0.0739 (13)	0.1165 (17)	0.0363 (13)	0.0419 (14)	0.0421 (12)
F5	0.0928 (14)	0.1205 (17)	0.0644 (11)	0.0245 (12)	0.0130 (10)	0.0175 (11)
F6	0.0742 (12)	0.143 (2)	0.1052 (15)	0.0441 (12)	0.0424 (11)	0.0614 (14)
N1	0.0465 (10)	0.0548 (12)	0.0627 (13)	0.0216 (9)	0.0155 (9)	0.0224 (10)
N2	0.0612 (13)	0.0714 (14)	0.0520 (12)	0.0325 (11)	0.0152 (10)	0.0219 (11)
N3	0.0608 (13)	0.0754 (15)	0.0528 (12)	0.0311 (12)	0.0158 (10)	0.0224 (11)
N4	0.0528 (11)	0.0763 (15)	0.0555 (13)	0.0298 (11)	0.0150 (10)	0.0279 (11)
O1	0.0629 (11)	0.0640 (11)	0.0648 (11)	0.0270 (9)	0.0162 (9)	0.0264 (9)
O2	0.0602 (10)	0.0568 (11)	0.0633 (11)	0.0205 (8)	0.0226 (9)	0.0213 (9)
O3	0.0484 (10)	0.0851 (14)	0.0762 (13)	0.0259 (10)	0.0119 (9)	0.0278 (11)
O4	0.0493 (10)	0.0781 (13)	0.0689 (12)	0.0261 (9)	0.0186 (8)	0.0238 (10)

Geometric parameters (Å, º)

Cu1—O1^i	2.0225 (19)	C15—C16	1.417 (4)
Cu1—O1	2.0225 (19)	C15—H15	0.9300
Cu1—N1	2.111 (2)	C16—O2	1.254 (3)
Cu1—N1^i	2.111 (2)	C16—C17A	1.463 (4)
Cu1—O2^i	2.1426 (18)	C17A—C18A	1.368 (10)
Cu1—O2	2.1426 (18)	C17A—S1A	1.701 (3)
Cu2—O4	2.0108 (18)	C18A—C19A	1.405 (12)
Cu2—O4^ii	2.0108 (18)	C18A—H18A	0.9300
Cu2—N4	2.086 (2)	C19A—C20A	1.342 (7)
Cu2—N4^ii	2.086 (2)	C19A—H19A	0.9300
Cu2—O3	2.164 (2)	C20A—S1A	1.675 (9)
Cu2—O3^ii	2.164 (2)	C20A—H20A	0.9300
C1—N1	1.328 (3)	C18B—C19B	1.405 (16)
C1—C2	1.389 (4)	C18B—H18B	0.9300
C1—H1	0.9300	C19B—C20B	1.342 (10)
C2—C3	1.389 (4)	C19B—H19B	0.9300
C2—C6	1.465 (4)	C20B—S1B	1.675 (15)
C3—C4	1.368 (4)	C20B—H20B	0.9300
C3—H3	0.9300	C21—F5	1.316 (4)
C4—C5	1.372 (4)	C21—F6	1.334 (4)
C4—H4	0.9300	C21—F4	1.337 (4)
C5—N1	1.340 (3)	C21—C22	1.524 (4)
C5—H5	0.9300	C22—O3	1.248 (3)
C6—N2	1.257 (3)	C22—C23	1.385 (4)
C6—H6	0.9300	C23—C24	1.394 (4)
C7—N4	1.331 (3)	C23—H23	0.9300
C7—C8	1.381 (4)	C24—O4	1.267 (3)
C7—H7	0.9300	C24—C25A	1.467 (4)
C8—C9	1.394 (4)	C25A—C26A	1.369 (9)
C8—C12	1.464 (4)	C25A—S2A	1.700 (3)
C9—C10	1.365 (4)	C26A—C27A	1.407 (14)
C9—H9	0.9300	C26A—H26A	0.9300
C10—C11	1.373 (4)	C27A—C28A	1.350 (6)
C10—H10	0.9300	C27A—H27A	0.9300
C11—N4	1.354 (4)	C28A—S2A	1.717 (5)
C11—H11	0.9300	C28A—H28A	0.9300
C12—N3	1.258 (3)	C26B—C27B	1.407 (16)
C12—H12	0.9300	C26B—H26B	0.9300
C13—F3	1.292 (4)	C27B—C28B	1.352 (10)
C13—F1	1.293 (4)	C27B—H27B	0.9300
C13—F2	1.312 (4)	C28B—S2B	1.721 (11)
C13—C14	1.520 (4)	C28B—H28B	0.9300
C14—O1	1.257 (3)	N2—N3	1.409 (3)
C14—C15	1.375 (4)
O1^i—Cu1—O1	179.999 (1)	C15—C14—C13	116.7 (2)
O1^i—Cu1—N1	88.71 (8)	C14—C15—C16	124.4 (2)
O1—Cu1—N1	91.29 (8)	C14—C15—H15	117.8
O1^i—Cu1—N1^i	91.29 (8)	C16—C15—H15	117.8
O1—Cu1—N1^i	88.71 (8)	O2—C16—C15	124.7 (2)
N1—Cu1—N1^i	180.0	O2—C16—C17A	116.9 (2)
O1^i—Cu1—O2^i	88.10 (7)	C15—C16—C17A	118.4 (2)
O1—Cu1—O2^i	91.90 (7)	C18A—C17A—C16	132.7 (6)
N1—Cu1—O2^i	91.14 (7)	C18A—C17A—S1A	109.3 (5)
N1^i—Cu1—O2^i	88.86 (7)	C16—C17A—S1A	118.0 (2)
O1^i—Cu1—O2	91.90 (7)	C17A—C18A—C19A	113.7 (7)
O1—Cu1—O2	88.10 (7)	C17A—C18A—H18A	123.2
N1—Cu1—O2	88.86 (7)	C19A—C18A—H18A	123.2
N1^i—Cu1—O2	91.14 (7)	C20A—C19A—C18A	111.5 (7)
O2^i—Cu1—O2	180.00 (7)	C20A—C19A—H19A	124.2
O4—Cu2—O4^ii	180.0	C18A—C19A—H19A	124.2
O4—Cu2—N4	89.81 (8)	C19A—C20A—S1A	112.5 (6)
O4^ii—Cu2—N4	90.19 (8)	C19A—C20A—H20A	123.8
O4—Cu2—N4^ii	90.19 (8)	S1A—C20A—H20A	123.8
O4^ii—Cu2—N4^ii	89.81 (8)	C20A—S1A—C17A	92.9 (4)
N4—Cu2—N4^ii	180.00 (6)	C19B—C18B—H18B	123.6
O4—Cu2—O3	88.84 (7)	C20B—C19B—C18B	111.9 (15)
O4^ii—Cu2—O3	91.16 (7)	C20B—C19B—H19B	124.0
N4—Cu2—O3	89.74 (8)	C18B—C19B—H19B	124.0
N4^ii—Cu2—O3	90.26 (8)	C19B—C20B—S1B	112.8 (13)
O4—Cu2—O3^ii	91.16 (7)	C19B—C20B—H20B	123.6
O4^ii—Cu2—O3^ii	88.84 (7)	S1B—C20B—H20B	123.6
N4—Cu2—O3^ii	90.26 (8)	F5—C21—F6	106.8 (3)
N4^ii—Cu2—O3^ii	89.74 (8)	F5—C21—F4	106.2 (3)
O3—Cu2—O3^ii	180.0	F6—C21—F4	106.5 (3)
N1—C1—C2	124.2 (2)	F5—C21—C22	112.7 (3)
N1—C1—H1	117.9	F6—C21—C22	114.4 (2)
C2—C1—H1	117.9	F4—C21—C22	109.7 (3)
C3—C2—C1	117.0 (2)	O3—C22—C23	129.1 (3)
C3—C2—C6	122.8 (3)	O3—C22—C21	113.5 (2)
C1—C2—C6	120.0 (2)	C23—C22—C21	117.2 (2)
C4—C3—C2	119.1 (3)	C22—C23—C24	125.9 (2)
C4—C3—H3	120.4	C22—C23—H23	117.1
C2—C3—H3	120.4	C24—C23—H23	117.1
C3—C4—C5	119.8 (2)	O4—C24—C23	125.4 (2)
C3—C4—H4	120.1	O4—C24—C25A	115.6 (2)
C5—C4—H4	120.1	C23—C24—C25A	118.9 (2)
N1—C5—C4	122.4 (3)	C26A—C25A—C24	130.0 (7)
N1—C5—H5	118.8	C26A—C25A—S2A	111.1 (6)
C4—C5—H5	118.8	C24—C25A—S2A	118.9 (2)
N2—C6—C2	119.4 (3)	C25A—C26A—C27A	112.8 (9)
N2—C6—H6	120.3	C25A—C26A—H26A	123.6
C2—C6—H6	120.3	C27A—C26A—H26A	123.6
N4—C7—C8	123.8 (2)	C28A—C27A—C26A	112.7 (5)
N4—C7—H7	118.1	C28A—C27A—H27A	123.7
C8—C7—H7	118.1	C26A—C27A—H27A	123.7
C7—C8—C9	117.8 (2)	C27A—C28A—S2A	111.4 (4)
C7—C8—C12	118.8 (2)	C27A—C28A—H28A	124.3
C9—C8—C12	123.3 (3)	S2A—C28A—H28A	124.3
C10—C9—C8	119.0 (3)	C25A—S2A—C28A	92.0 (2)
C10—C9—H9	120.5	C27B—C26B—H26B	123.8
C8—C9—H9	120.5	C28B—C27B—C26B	111.9 (13)
C9—C10—C11	119.6 (3)	C28B—C27B—H27B	124.0
C9—C10—H10	120.2	C26B—C27B—H27B	124.0
C11—C10—H10	120.2	C27B—C28B—S2B	111.7 (11)
N4—C11—C10	122.5 (3)	C27B—C28B—H28B	124.1
N4—C11—H11	118.7	S2B—C28B—H28B	124.1
C10—C11—H11	118.7	C1—N1—C5	117.4 (2)
N3—C12—C8	123.0 (2)	C1—N1—Cu1	120.26 (16)
N3—C12—H12	118.5	C5—N1—Cu1	122.30 (18)
C8—C12—H12	118.5	C6—N2—N3	114.3 (2)
F3—C13—F1	106.0 (3)	C12—N3—N2	110.5 (2)
F3—C13—F2	106.4 (3)	C7—N4—C11	117.2 (3)
F1—C13—F2	105.5 (3)	C7—N4—Cu2	120.39 (19)
F3—C13—C14	111.7 (3)	C11—N4—Cu2	122.36 (18)
F1—C13—C14	111.8 (3)	C14—O1—Cu1	123.97 (17)
F2—C13—C14	114.9 (2)	C16—O2—Cu1	125.31 (17)
O1—C14—C15	130.3 (3)	C22—O3—Cu2	121.23 (18)
O1—C14—C13	112.9 (2)	C24—O4—Cu2	127.45 (18)
N1—C1—C2—C3	−2.0 (4)	C26A—C25A—S2A—C28A	2.5 (9)
N1—C1—C2—C6	173.1 (2)	C24—C25A—S2A—C28A	−178.5 (3)
C1—C2—C3—C4	1.6 (4)	C27A—C28A—S2A—C25A	−1.3 (4)
C6—C2—C3—C4	−173.3 (3)	C26B—C27B—C28B—S2B	0.0 (5)
C2—C3—C4—C5	0.1 (4)	C2—C1—N1—C5	0.5 (4)
C3—C4—C5—N1	−1.8 (4)	C2—C1—N1—Cu1	−177.16 (19)
C3—C2—C6—N2	157.8 (3)	C4—C5—N1—C1	1.4 (4)
C1—C2—C6—N2	−16.9 (4)	C4—C5—N1—Cu1	179.0 (2)
N4—C7—C8—C9	1.6 (4)	O1^i—Cu1—N1—C1	103.69 (19)
N4—C7—C8—C12	−178.2 (2)	O1—Cu1—N1—C1	−76.31 (19)
C7—C8—C9—C10	−1.1 (4)	O2^i—Cu1—N1—C1	15.62 (19)
C12—C8—C9—C10	178.8 (3)	O2—Cu1—N1—C1	−164.38 (19)
C8—C9—C10—C11	0.1 (4)	O1^i—Cu1—N1—C5	−73.8 (2)
C9—C10—C11—N4	0.5 (4)	O1—Cu1—N1—C5	106.2 (2)
C7—C8—C12—N3	168.1 (3)	O2^i—Cu1—N1—C5	−161.9 (2)
C9—C8—C12—N3	−11.7 (4)	O2—Cu1—N1—C5	18.1 (2)
F3—C13—C14—O1	58.4 (4)	C2—C6—N2—N3	−175.2 (2)
F1—C13—C14—O1	−60.1 (4)	C8—C12—N3—N2	−177.6 (2)
F2—C13—C14—O1	179.6 (3)	C6—N2—N3—C12	164.8 (3)
F3—C13—C14—C15	−123.0 (3)	C8—C7—N4—C11	−1.1 (4)
F1—C13—C14—C15	118.4 (3)	C8—C7—N4—Cu2	178.63 (19)
F2—C13—C14—C15	−1.8 (4)	C10—C11—N4—C7	0.0 (4)
O1—C14—C15—C16	2.8 (5)	C10—C11—N4—Cu2	−179.7 (2)
C13—C14—C15—C16	−175.5 (3)	O4—Cu2—N4—C7	143.5 (2)
C14—C15—C16—O2	−7.5 (4)	O4^ii—Cu2—N4—C7	−36.5 (2)
C14—C15—C16—C17A	171.5 (2)	O3—Cu2—N4—C7	54.6 (2)
O2—C16—C17A—C18A	−176.4 (10)	O3^ii—Cu2—N4—C7	−125.4 (2)
C15—C16—C17A—C18A	4.6 (11)	O4—Cu2—N4—C11	−36.8 (2)
O2—C16—C17A—S1A	7.8 (3)	O4^ii—Cu2—N4—C11	143.2 (2)
C15—C16—C17A—S1A	−171.3 (2)	O3—Cu2—N4—C11	−125.7 (2)
C16—C17A—C18A—C19A	−179.7 (7)	O3^ii—Cu2—N4—C11	54.3 (2)
S1A—C17A—C18A—C19A	−3.6 (12)	C15—C14—O1—Cu1	14.3 (4)
C17A—C18A—C19A—C20A	2.6 (12)	C13—C14—O1—Cu1	−167.42 (18)
C18A—C19A—C20A—S1A	−0.3 (8)	N1—Cu1—O1—C14	−107.3 (2)
C19A—C20A—S1A—C17A	−1.5 (6)	N1^i—Cu1—O1—C14	72.7 (2)
C18A—C17A—S1A—C20A	2.9 (9)	O2^i—Cu1—O1—C14	161.5 (2)
C16—C17A—S1A—C20A	179.6 (6)	O2—Cu1—O1—C14	−18.5 (2)
C18B—C19B—C20B—S1B	0.0 (5)	C15—C16—O2—Cu1	−5.2 (4)
F5—C21—C22—O3	−38.1 (4)	C17A—C16—O2—Cu1	175.81 (16)
F6—C21—C22—O3	−160.3 (3)	O1^i—Cu1—O2—C16	−165.2 (2)
F4—C21—C22—O3	80.0 (3)	O1—Cu1—O2—C16	14.8 (2)
F5—C21—C22—C23	144.5 (3)	N1—Cu1—O2—C16	106.1 (2)
F6—C21—C22—C23	22.3 (4)	N1^i—Cu1—O2—C16	−73.9 (2)
F4—C21—C22—C23	−97.4 (3)	C23—C22—O3—Cu2	−4.7 (4)
O3—C22—C23—C24	−6.2 (5)	C21—C22—O3—Cu2	178.29 (19)
C21—C22—C23—C24	170.7 (3)	O4—Cu2—O3—C22	11.9 (2)
C22—C23—C24—O4	3.9 (5)	O4^ii—Cu2—O3—C22	−168.1 (2)
C22—C23—C24—C25A	−175.0 (3)	N4—Cu2—O3—C22	101.7 (2)
O4—C24—C25A—C26A	160.6 (11)	N4^ii—Cu2—O3—C22	−78.3 (2)
C23—C24—C25A—C26A	−20.3 (11)	C23—C24—O4—Cu2	9.9 (4)
O4—C24—C25A—S2A	−18.3 (3)	C25A—C24—O4—Cu2	−171.13 (17)
C23—C24—C25A—S2A	160.8 (2)	N4—Cu2—O4—C24	−104.5 (2)
C24—C25A—C26A—C27A	178.0 (5)	N4^ii—Cu2—O4—C24	75.5 (2)
S2A—C25A—C26A—C27A	−3.1 (14)	O3—Cu2—O4—C24	−14.7 (2)
C25A—C26A—C27A—C28A	2.2 (13)	O3^ii—Cu2—O4—C24	165.3 (2)
C26A—C27A—C28A—S2A	−0.3 (8)

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