Structural investigation of one- and three-dimensional lanthanide(III) coordination polymers based on functionalized terpyridine carboxyl­ate and aromatic di­carboxyl­ate ligands

Three series of lanthanide coordination polymers, namely catena-poly[[lanthanide(III)-μ₂-(benzene-1,2-di­carboxyl­ato)-μ₂-[2-(2,2′:6′,2′′-terpyridin-4′-yl)benzoato]] monohydrate], {[Ln(C₈H₄O₄)(C₂₂H₁₄N₃O₂)]·H₂O}_n or {[Ln(1,2-bdc)(L)]·H₂O}_n, with lanthanide (Ln) = dysprosium (Dy, 1), holmium (Ho, 2) and erbium (Er, 3), poly[bis­(μ₂-benzene-1,3-di­carboxyl­ato)bis­[μ₂-2-(2,2′:6′,2′′-terpyridin-4′-yl)benzoato]dilanthanide(III)], [Ln₂(C₈H₄O₄)₂(C₂₂H₁₄N₃O₂)₂]_n or [Ln₂(1,3-bdc)₂(L)₂]_n, with Ln = gadolinium (Gd, 4), Ho (5) and Er (6), and poly[(μ₂-benzene-1,4-di­carboxyl­ato)[μ₂-2-(2,2′:6′,2′′-terpyridin-4′-yl)benzoato]lanthanide(III)], [Ln(C₈H₄O₄)(C₂₂H₁₄N₃O₂)]_n or [Ln(1,4-bdc)(L)]_n, with Ln = Dy (7), Ho (8), Er (9) and ytterbium (Yb, 10), were synthesized under hydro­thermal conditions and characterized by elemental analysis, IR and single-crystal X-ray diffraction. Compounds 1–3 possess one-dimensional loop chains with Ln₂(COO)₂ units, which are extended into three-dimensional (3D) supra­molecular structures by π–π inter­actions. Isostructural compounds 5 and 6 show 6-connected 3D networks, with pcu topology consisting of Ln₂(COO)₂ units. Com­pounds 7–10 display 8-connected 3D frameworks with the topological type rob, consisting of Ln₂(COO)₂ units. The influence of the coordination orientations of the aromatic di­carboxyl­ate groups on the crystal structures is discussed.

Computing details

For all structures, data collection: SMART (Bruker, 2008); cell refinement: SMART (Bruker, 2008); data reduction: SAINT (Bruker, 2008); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL2014 (Sheldrick, 2015); molecular graphics: SHELXTL (Sheldrick, 2008); software used to prepare material for publication: SHELXTL (Sheldrick, 2008).

catena-Poly[[dysprosium(III)-µ₂-(benzene-1,2-dicarboxylato)-µ₂-[2-(2,2':6',2''-terpyridin-4'-yl)benzoato]] monohydrate] (nw2201)

Crystal data

[Dy(C8H4O4)(C22H14N3O3)]·H2O	Z = 2
Mr = 694.97	F(000) = 682
Triclinic, P1	Dx = 1.772 Mg m^−3
a = 10.7276 (13) Å	Mo Kα radiation, λ = 0.71073 Å
b = 11.6173 (14) Å	Cell parameters from 4860 reflections
c = 12.524 (2) Å	θ = 2.2–26.2°
α = 103.051 (2)°	µ = 2.92 mm^−1
β = 110.504 (2)°	T = 296 K
γ = 106.834 (2)°	Block, colourless
V = 1302.7 (3) Å^3	0.18 × 0.16 × 0.15 mm

Data collection

Bruker SMART APEXII CCD area detector diffractometer	4542 independent reflections
Radiation source: fine-focus sealed tube	4258 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.018
phi and ω scans	θmax = 25.1°, θmin = 2.0°
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	h = −12→12
Tmin = 0.598, Tmax = 0.643	k = −13→13
6466 measured reflections	l = −11→14

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)] = 0.029	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.084	H atoms treated by a mixture of independent and constrained refinement
S = 1.07	w = 1/[σ^2(Fo^2) + (0.0592P)^2] where P = (Fo^2 + 2Fc^2)/3
4542 reflections	(Δ/σ)max = 0.001
370 parameters	Δρmax = 1.43 e Å^−3
0 restraints	Δρmin = −1.19 e Å^−3

Special details

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

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

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

	x	y	z	Uiso*/Ueq
Dy1	0.283755 (18)	0.300773 (15)	0.490897 (15)	0.02170 (9)
N1	0.3891 (4)	0.1726 (3)	0.6053 (3)	0.0275 (8)
N2	0.1515 (4)	0.2056 (3)	0.6046 (3)	0.0243 (7)
N3	0.0397 (4)	0.3210 (3)	0.4530 (3)	0.0263 (7)
O1	−0.3169 (3)	−0.1630 (3)	0.6673 (3)	0.0372 (7)
O2	−0.1026 (3)	−0.1039 (3)	0.6679 (3)	0.0405 (8)
O3	0.5292 (3)	0.3979 (3)	0.5403 (2)	0.0283 (6)
O4	0.7306 (3)	0.5787 (3)	0.6320 (3)	0.0318 (7)
O5	0.3719 (3)	0.4642 (3)	0.6682 (3)	0.0332 (7)
O6	0.4653 (5)	0.6041 (4)	0.8567 (3)	0.0580 (11)
O7	0.4858 (7)	0.1341 (5)	0.0478 (6)	0.109 (2)
C1	0.5004 (5)	0.1470 (4)	0.5952 (4)	0.0346 (10)
H1	0.5371	0.1782	0.5455	0.042*
C2	0.5620 (5)	0.0774 (5)	0.6544 (5)	0.0414 (12)
H2	0.6398	0.0635	0.6461	0.050*
C3	0.5069 (6)	0.0286 (5)	0.7263 (5)	0.0495 (13)
H3	0.5446	−0.0211	0.7657	0.059*
C4	0.3941 (6)	0.0553 (5)	0.7384 (5)	0.0455 (13)
H4	0.3557	0.0242	0.7872	0.055*
C5	0.3383 (5)	0.1282 (4)	0.6779 (4)	0.0295 (9)
C6	0.2181 (4)	0.1608 (4)	0.6885 (4)	0.0267 (9)
C7	0.1756 (5)	0.1435 (4)	0.7780 (4)	0.0315 (10)
H7	0.2294	0.1199	0.8388	0.038*
C8	0.0536 (5)	0.1611 (4)	0.7774 (4)	0.0268 (9)
C9	−0.0163 (5)	0.2047 (4)	0.6891 (4)	0.0289 (9)
H9	−0.0981	0.2190	0.6862	0.035*
C10	0.0349 (4)	0.2270 (4)	0.6057 (4)	0.0258 (9)
C11	−0.0357 (4)	0.2763 (4)	0.5110 (4)	0.0268 (9)
C12	−0.1714 (5)	0.2760 (5)	0.4875 (5)	0.0393 (11)
H12	−0.2205	0.2444	0.5298	0.047*
C13	−0.2341 (5)	0.3233 (5)	0.3998 (4)	0.0421 (11)
H13	−0.3256	0.3239	0.3823	0.050*
C14	−0.1579 (5)	0.3693 (5)	0.3394 (4)	0.0389 (11)
H14	−0.1962	0.4025	0.2807	0.047*
C15	−0.0235 (5)	0.3653 (4)	0.3678 (4)	0.0350 (10)
H15	0.0266	0.3949	0.3254	0.042*
C16	−0.0019 (5)	0.1363 (4)	0.8673 (4)	0.0255 (9)
C17	0.0634 (5)	0.2290 (4)	0.9836 (4)	0.0325 (10)
H17	0.1447	0.3031	1.0060	0.039*
C18	0.0092 (5)	0.2127 (4)	1.0674 (4)	0.0368 (11)
H18	0.0545	0.2752	1.1457	0.044*
C19	−0.1125 (5)	0.1030 (5)	1.0338 (4)	0.0370 (11)
H19	−0.1509	0.0932	1.0888	0.044*
C20	−0.1775 (5)	0.0073 (4)	0.9182 (4)	0.0299 (9)
H20	−0.2580	−0.0671	0.8967	0.036*
C21	−0.1223 (5)	0.0226 (4)	0.8349 (4)	0.0260 (9)
C22	−0.1842 (5)	−0.0863 (4)	0.7169 (4)	0.0257 (9)
C23	0.6387 (4)	0.4817 (4)	0.6332 (4)	0.0231 (8)
C24	0.6723 (4)	0.4645 (4)	0.7535 (4)	0.0254 (9)
C25	0.7877 (5)	0.4302 (4)	0.7995 (4)	0.0350 (10)
H25	0.8457	0.4268	0.7594	0.042*
C26	0.8179 (6)	0.4011 (5)	0.9038 (5)	0.0464 (12)
H26	0.8950	0.3768	0.9323	0.056*
C27	0.7369 (6)	0.4073 (5)	0.9656 (5)	0.0521 (14)
H27	0.7555	0.3844	1.0342	0.062*
C28	0.6266 (6)	0.4482 (5)	0.9250 (4)	0.0439 (12)
H28	0.5748	0.4578	0.9699	0.053*
C29	0.5909 (5)	0.4756 (4)	0.8182 (4)	0.0291 (9)
C30	0.4689 (5)	0.5197 (4)	0.7797 (4)	0.0302 (10)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Dy1	0.02296 (13)	0.02190 (13)	0.02010 (13)	0.00781 (9)	0.01079 (9)	0.00715 (9)
N1	0.0296 (19)	0.0241 (17)	0.0325 (19)	0.0118 (15)	0.0179 (16)	0.0093 (15)
N2	0.0245 (18)	0.0260 (17)	0.0252 (17)	0.0102 (14)	0.0134 (15)	0.0102 (14)
N3	0.0299 (19)	0.0296 (18)	0.0243 (18)	0.0149 (16)	0.0142 (15)	0.0111 (15)
O1	0.0280 (17)	0.0355 (17)	0.0355 (17)	0.0069 (14)	0.0141 (14)	−0.0006 (14)
O2	0.0338 (18)	0.0361 (17)	0.0391 (18)	0.0023 (14)	0.0232 (15)	−0.0034 (15)
O3	0.0274 (15)	0.0292 (15)	0.0210 (14)	0.0059 (13)	0.0088 (13)	0.0073 (12)
O4	0.0257 (16)	0.0320 (16)	0.0327 (16)	0.0041 (13)	0.0108 (13)	0.0164 (14)
O5	0.0305 (17)	0.0346 (17)	0.0299 (17)	0.0167 (14)	0.0104 (14)	0.0045 (14)
O6	0.079 (3)	0.068 (3)	0.033 (2)	0.047 (2)	0.025 (2)	0.0072 (19)
O7	0.136 (5)	0.071 (3)	0.128 (5)	0.028 (4)	0.083 (5)	0.029 (3)
C1	0.035 (3)	0.035 (2)	0.046 (3)	0.017 (2)	0.028 (2)	0.017 (2)
C2	0.035 (3)	0.044 (3)	0.052 (3)	0.022 (2)	0.022 (2)	0.018 (2)
C3	0.051 (3)	0.057 (3)	0.060 (3)	0.037 (3)	0.024 (3)	0.035 (3)
C4	0.055 (3)	0.060 (3)	0.057 (3)	0.039 (3)	0.038 (3)	0.040 (3)
C5	0.030 (2)	0.030 (2)	0.030 (2)	0.0131 (19)	0.0123 (19)	0.0133 (18)
C6	0.028 (2)	0.027 (2)	0.031 (2)	0.0123 (18)	0.0155 (18)	0.0143 (18)
C7	0.032 (2)	0.037 (2)	0.032 (2)	0.017 (2)	0.0144 (19)	0.019 (2)
C8	0.030 (2)	0.021 (2)	0.025 (2)	0.0065 (17)	0.0123 (18)	0.0068 (17)
C9	0.028 (2)	0.029 (2)	0.035 (2)	0.0129 (18)	0.0171 (19)	0.0145 (19)
C10	0.026 (2)	0.028 (2)	0.026 (2)	0.0112 (18)	0.0120 (18)	0.0130 (18)
C11	0.027 (2)	0.032 (2)	0.023 (2)	0.0125 (18)	0.0115 (18)	0.0131 (18)
C12	0.035 (3)	0.052 (3)	0.047 (3)	0.023 (2)	0.024 (2)	0.029 (2)
C13	0.038 (3)	0.055 (3)	0.042 (3)	0.028 (2)	0.016 (2)	0.023 (2)
C14	0.048 (3)	0.048 (3)	0.033 (2)	0.030 (2)	0.018 (2)	0.021 (2)
C15	0.042 (3)	0.041 (3)	0.028 (2)	0.019 (2)	0.016 (2)	0.018 (2)
C16	0.028 (2)	0.025 (2)	0.025 (2)	0.0123 (17)	0.0110 (17)	0.0095 (17)
C17	0.036 (2)	0.029 (2)	0.027 (2)	0.0090 (19)	0.013 (2)	0.0079 (18)
C18	0.048 (3)	0.037 (2)	0.023 (2)	0.015 (2)	0.017 (2)	0.0082 (19)
C19	0.048 (3)	0.046 (3)	0.033 (2)	0.026 (2)	0.026 (2)	0.018 (2)
C20	0.031 (2)	0.035 (2)	0.030 (2)	0.0146 (19)	0.0173 (19)	0.0163 (19)
C21	0.027 (2)	0.026 (2)	0.025 (2)	0.0126 (18)	0.0105 (18)	0.0098 (18)
C22	0.030 (2)	0.024 (2)	0.022 (2)	0.0113 (18)	0.0100 (18)	0.0091 (17)
C23	0.025 (2)	0.027 (2)	0.025 (2)	0.0144 (18)	0.0140 (17)	0.0121 (17)
C24	0.025 (2)	0.0212 (19)	0.024 (2)	0.0050 (17)	0.0085 (17)	0.0084 (17)
C25	0.033 (2)	0.035 (2)	0.035 (2)	0.012 (2)	0.013 (2)	0.015 (2)
C26	0.043 (3)	0.052 (3)	0.041 (3)	0.024 (3)	0.010 (2)	0.023 (2)
C27	0.065 (4)	0.062 (3)	0.033 (3)	0.027 (3)	0.018 (3)	0.029 (3)
C28	0.045 (3)	0.058 (3)	0.031 (3)	0.018 (3)	0.018 (2)	0.022 (2)
C29	0.035 (2)	0.028 (2)	0.021 (2)	0.0082 (19)	0.0132 (18)	0.0089 (17)
C30	0.035 (2)	0.031 (2)	0.024 (2)	0.0103 (19)	0.016 (2)	0.0083 (19)

Geometric parameters (Å, º)

Dy1—O5	2.240 (3)	C8—C16	1.490 (6)
Dy1—O4^i	2.299 (3)	C9—C10	1.378 (6)
Dy1—O3	2.327 (3)	C9—H9	0.9300
Dy1—O2^ii	2.372 (3)	C10—C11	1.496 (5)
Dy1—O1^ii	2.450 (3)	C11—C12	1.379 (6)
Dy1—N1	2.520 (4)	C12—C13	1.390 (7)
Dy1—N2	2.546 (3)	C12—H12	0.9300
Dy1—N3	2.583 (3)	C13—C14	1.374 (7)
Dy1—C22^ii	2.776 (4)	C13—H13	0.9300
N1—C5	1.336 (5)	C14—C15	1.376 (7)
N1—C1	1.351 (6)	C14—H14	0.9300
N2—C10	1.348 (5)	C15—H15	0.9300
N2—C6	1.349 (5)	C16—C17	1.382 (6)
N3—C11	1.337 (5)	C16—C21	1.407 (6)
N3—C15	1.344 (5)	C17—C18	1.389 (6)
O1—C22	1.266 (5)	C17—H17	0.9300
O1—Dy1^ii	2.450 (3)	C18—C19	1.384 (7)
O2—C22	1.268 (5)	C18—H18	0.9300
O2—Dy1^ii	2.372 (3)	C19—C20	1.391 (6)
O3—C23	1.245 (5)	C19—H19	0.9300
O4—C23	1.272 (5)	C20—C21	1.387 (6)
O4—Dy1^i	2.299 (3)	C20—H20	0.9300
O5—C30	1.279 (5)	C21—C22	1.486 (6)
O6—C30	1.230 (6)	C22—Dy1^ii	2.776 (4)
C1—C2	1.370 (7)	C23—C24	1.496 (5)
C1—H1	0.9300	C24—C25	1.383 (6)
C2—C3	1.375 (7)	C24—C29	1.396 (6)
C2—H2	0.9300	C25—C26	1.375 (7)
C3—C4	1.381 (7)	C25—H25	0.9300
C3—H3	0.9300	C26—C27	1.358 (8)
C4—C5	1.384 (6)	C26—H26	0.9300
C4—H4	0.9300	C27—C28	1.377 (8)
C5—C6	1.485 (6)	C27—H27	0.9300
C6—C7	1.383 (6)	C28—C29	1.393 (6)
C7—C8	1.380 (6)	C28—H28	0.9300
C7—H7	0.9300	C29—C30	1.505 (6)
C8—C9	1.391 (6)
O5—Dy1—O4^i	96.87 (11)	C7—C8—C16	122.4 (4)
O5—Dy1—O3	77.08 (10)	C9—C8—C16	120.6 (4)
O4^i—Dy1—O3	80.79 (10)	C10—C9—C8	120.5 (4)
O5—Dy1—O2^ii	152.98 (12)	C10—C9—H9	119.7
O4^i—Dy1—O2^ii	95.00 (11)	C8—C9—H9	119.7
O3—Dy1—O2^ii	128.92 (10)	N2—C10—C9	122.0 (4)
O5—Dy1—O1^ii	151.61 (11)	N2—C10—C11	116.0 (3)
O4^i—Dy1—O1^ii	82.91 (11)	C9—C10—C11	121.9 (4)
O3—Dy1—O1^ii	74.86 (10)	N3—C11—C12	122.8 (4)
O2^ii—Dy1—O1^ii	54.18 (10)	N3—C11—C10	116.8 (4)
O5—Dy1—N1	90.14 (11)	C12—C11—C10	120.5 (4)
O4^i—Dy1—N1	155.52 (12)	C11—C12—C13	119.3 (4)
O3—Dy1—N1	77.97 (11)	C11—C12—H12	120.3
O2^ii—Dy1—N1	89.00 (12)	C13—C12—H12	120.3
O1^ii—Dy1—N1	79.92 (11)	C14—C13—C12	118.5 (5)
O5—Dy1—N2	76.00 (11)	C14—C13—H13	120.8
O4^i—Dy1—N2	140.54 (11)	C12—C13—H13	120.8
O3—Dy1—N2	132.63 (10)	C13—C14—C15	118.5 (4)
O2^ii—Dy1—N2	79.40 (11)	C13—C14—H14	120.8
O1^ii—Dy1—N2	121.32 (11)	C15—C14—H14	120.8
N1—Dy1—N2	63.93 (11)	N3—C15—C14	124.0 (4)
O5—Dy1—N3	84.33 (11)	N3—C15—H15	118.0
O4^i—Dy1—N3	77.08 (11)	C14—C15—H15	118.0
O3—Dy1—N3	149.04 (11)	C17—C16—C21	119.4 (4)
O2^ii—Dy1—N3	74.80 (11)	C17—C16—C8	119.2 (4)
O1^ii—Dy1—N3	122.81 (11)	C21—C16—C8	121.4 (4)
N1—Dy1—N3	127.10 (11)	C16—C17—C18	120.8 (4)
N2—Dy1—N3	63.70 (10)	C16—C17—H17	119.6
O5—Dy1—C22^ii	174.98 (11)	C18—C17—H17	119.6
O4^i—Dy1—C22^ii	87.81 (11)	C19—C18—C17	119.7 (4)
O3—Dy1—C22^ii	101.99 (11)	C19—C18—H18	120.2
O2^ii—Dy1—C22^ii	27.09 (12)	C17—C18—H18	120.2
O1^ii—Dy1—C22^ii	27.13 (11)	C18—C19—C20	120.3 (4)
N1—Dy1—C22^ii	84.85 (11)	C18—C19—H19	119.8
N2—Dy1—C22^ii	101.51 (11)	C20—C19—H19	119.8
N3—Dy1—C22^ii	98.54 (12)	C21—C20—C19	120.1 (4)
C5—N1—C1	117.7 (4)	C21—C20—H20	120.0
C5—N1—Dy1	121.8 (3)	C19—C20—H20	120.0
C1—N1—Dy1	120.5 (3)	C20—C21—C16	119.7 (4)
C10—N2—C6	117.8 (3)	C20—C21—C22	119.0 (4)
C10—N2—Dy1	121.2 (3)	C16—C21—C22	121.1 (4)
C6—N2—Dy1	119.1 (3)	O1—C22—O2	120.3 (4)
C11—N3—C15	117.0 (4)	O1—C22—C21	120.0 (4)
C11—N3—Dy1	120.4 (3)	O2—C22—C21	119.7 (4)
C15—N3—Dy1	122.3 (3)	O1—C22—Dy1^ii	62.0 (2)
C22—O1—Dy1^ii	90.9 (2)	O2—C22—Dy1^ii	58.4 (2)
C22—O2—Dy1^ii	94.5 (3)	C21—C22—Dy1^ii	174.4 (3)
C23—O3—Dy1	134.3 (3)	O3—C23—O4	124.1 (4)
C23—O4—Dy1^i	133.9 (3)	O3—C23—C24	119.0 (3)
C30—O5—Dy1	145.7 (3)	O4—C23—C24	116.7 (4)
N1—C1—C2	123.4 (4)	C25—C24—C29	118.9 (4)
N1—C1—H1	118.3	C25—C24—C23	117.1 (4)
C2—C1—H1	118.3	C29—C24—C23	124.0 (4)
C1—C2—C3	118.9 (5)	C26—C25—C24	120.9 (5)
C1—C2—H2	120.5	C26—C25—H25	119.6
C3—C2—H2	120.5	C24—C25—H25	119.6
C2—C3—C4	118.3 (5)	C27—C26—C25	121.0 (5)
C2—C3—H3	120.9	C27—C26—H26	119.5
C4—C3—H3	120.9	C25—C26—H26	119.5
C3—C4—C5	120.1 (5)	C26—C27—C28	118.9 (5)
C3—C4—H4	120.0	C26—C27—H27	120.5
C5—C4—H4	120.0	C28—C27—H27	120.5
N1—C5—C4	121.7 (4)	C27—C28—C29	121.6 (5)
N1—C5—C6	116.0 (4)	C27—C28—H28	119.2
C4—C5—C6	122.4 (4)	C29—C28—H28	119.2
N2—C6—C7	122.3 (4)	C28—C29—C24	118.6 (4)
N2—C6—C5	116.2 (4)	C28—C29—C30	118.4 (4)
C7—C6—C5	121.5 (4)	C24—C29—C30	122.9 (4)
C8—C7—C6	120.2 (4)	O6—C30—O5	123.5 (5)
C8—C7—H7	119.9	O6—C30—C29	118.9 (4)
C6—C7—H7	119.9	O5—C30—C29	117.6 (4)
C7—C8—C9	117.0 (4)
O5—Dy1—N1—C5	67.8 (3)	C4—C5—C6—N2	−165.2 (4)
O4^i—Dy1—N1—C5	174.9 (3)	N1—C5—C6—C7	−167.0 (4)
O3—Dy1—N1—C5	144.6 (3)	C4—C5—C6—C7	13.6 (7)
O2^ii—Dy1—N1—C5	−85.2 (3)	N2—C6—C7—C8	5.8 (7)
O1^ii—Dy1—N1—C5	−138.9 (3)	C5—C6—C7—C8	−172.9 (4)
N2—Dy1—N1—C5	−6.5 (3)	C6—C7—C8—C9	−4.2 (6)
N3—Dy1—N1—C5	−15.2 (4)	C6—C7—C8—C16	176.4 (4)
C22^ii—Dy1—N1—C5	−112.0 (3)	C7—C8—C9—C10	0.9 (6)
O5—Dy1—N1—C1	−111.9 (3)	C16—C8—C9—C10	−179.7 (4)
O4^i—Dy1—N1—C1	−4.8 (5)	C6—N2—C10—C9	0.1 (6)
O3—Dy1—N1—C1	−35.1 (3)	Dy1—N2—C10—C9	−163.7 (3)
O2^ii—Dy1—N1—C1	95.1 (3)	C6—N2—C10—C11	−179.9 (4)
O1^ii—Dy1—N1—C1	41.4 (3)	Dy1—N2—C10—C11	16.3 (5)
N2—Dy1—N1—C1	173.8 (4)	C8—C9—C10—N2	1.2 (6)
N3—Dy1—N1—C1	165.1 (3)	C8—C9—C10—C11	−178.8 (4)
C22^ii—Dy1—N1—C1	68.3 (3)	C15—N3—C11—C12	−0.8 (6)
O5—Dy1—N2—C10	80.8 (3)	Dy1—N3—C11—C12	−175.1 (3)
O4^i—Dy1—N2—C10	−2.9 (4)	C15—N3—C11—C10	179.9 (4)
O3—Dy1—N2—C10	138.0 (3)	Dy1—N3—C11—C10	5.6 (5)
O2^ii—Dy1—N2—C10	−87.9 (3)	N2—C10—C11—N3	−14.2 (5)
O1^ii—Dy1—N2—C10	−123.7 (3)	C9—C10—C11—N3	165.8 (4)
N1—Dy1—N2—C10	178.0 (3)	N2—C10—C11—C12	166.5 (4)
N3—Dy1—N2—C10	−9.7 (3)	C9—C10—C11—C12	−13.5 (7)
C22^ii—Dy1—N2—C10	−103.6 (3)	N3—C11—C12—C13	0.2 (7)
O5—Dy1—N2—C6	−82.8 (3)	C10—C11—C12—C13	179.5 (4)
O4^i—Dy1—N2—C6	−166.5 (3)	C11—C12—C13—C14	−0.1 (8)
O3—Dy1—N2—C6	−25.7 (3)	C12—C13—C14—C15	0.6 (8)
O2^ii—Dy1—N2—C6	108.5 (3)	C11—N3—C15—C14	1.3 (7)
O1^ii—Dy1—N2—C6	72.7 (3)	Dy1—N3—C15—C14	175.5 (4)
N1—Dy1—N2—C6	14.4 (3)	C13—C14—C15—N3	−1.3 (7)
N3—Dy1—N2—C6	−173.3 (3)	C7—C8—C16—C17	80.3 (6)
C22^ii—Dy1—N2—C6	92.7 (3)	C9—C8—C16—C17	−99.0 (5)
O5—Dy1—N3—C11	−75.6 (3)	C7—C8—C16—C21	−101.8 (5)
O4^i—Dy1—N3—C11	−174.1 (3)	C9—C8—C16—C21	78.9 (5)
O3—Dy1—N3—C11	−128.6 (3)	C21—C16—C17—C18	−1.8 (7)
O2^ii—Dy1—N3—C11	87.0 (3)	C8—C16—C17—C18	176.1 (4)
O1^ii—Dy1—N3—C11	113.3 (3)	C16—C17—C18—C19	−0.6 (7)
N1—Dy1—N3—C11	10.2 (4)	C17—C18—C19—C20	2.2 (7)
N2—Dy1—N3—C11	1.5 (3)	C18—C19—C20—C21	−1.3 (7)
C22^ii—Dy1—N3—C11	100.2 (3)	C19—C20—C21—C16	−1.1 (6)
O5—Dy1—N3—C15	110.4 (3)	C19—C20—C21—C22	173.9 (4)
O4^i—Dy1—N3—C15	12.0 (3)	C17—C16—C21—C20	2.6 (6)
O3—Dy1—N3—C15	57.4 (4)	C8—C16—C21—C20	−175.3 (4)
O2^ii—Dy1—N3—C15	−86.9 (3)	C17—C16—C21—C22	−172.3 (4)
O1^ii—Dy1—N3—C15	−60.7 (4)	C8—C16—C21—C22	9.8 (6)
N1—Dy1—N3—C15	−163.8 (3)	Dy1^ii—O1—C22—O2	4.1 (4)
N2—Dy1—N3—C15	−172.5 (4)	Dy1^ii—O1—C22—C21	−174.0 (3)
C22^ii—Dy1—N3—C15	−73.8 (3)	Dy1^ii—O2—C22—O1	−4.3 (4)
O5—Dy1—O3—C23	10.9 (4)	Dy1^ii—O2—C22—C21	173.8 (3)
O4^i—Dy1—O3—C23	110.2 (4)	C20—C21—C22—O1	31.8 (6)
O2^ii—Dy1—O3—C23	−160.8 (3)	C16—C21—C22—O1	−153.3 (4)
O1^ii—Dy1—O3—C23	−164.7 (4)	C20—C21—C22—O2	−146.3 (4)
N1—Dy1—O3—C23	−82.1 (4)	C16—C21—C22—O2	28.6 (6)
N2—Dy1—O3—C23	−45.9 (4)	C20—C21—C22—Dy1^ii	−78 (3)
N3—Dy1—O3—C23	65.5 (4)	C16—C21—C22—Dy1^ii	97 (3)
C22^ii—Dy1—O3—C23	−164.1 (4)	Dy1—O3—C23—O4	−131.7 (3)
O4^i—Dy1—O5—C30	−131.6 (5)	Dy1—O3—C23—C24	52.9 (5)
O3—Dy1—O5—C30	−52.7 (5)	Dy1^i—O4—C23—O3	29.3 (6)
O2^ii—Dy1—O5—C30	113.0 (5)	Dy1^i—O4—C23—C24	−155.1 (3)
O1^ii—Dy1—O5—C30	−43.7 (6)	O3—C23—C24—C25	106.4 (4)
N1—Dy1—O5—C30	24.9 (5)	O4—C23—C24—C25	−69.3 (5)
N2—Dy1—O5—C30	88.0 (5)	O3—C23—C24—C29	−70.8 (5)
N3—Dy1—O5—C30	152.2 (5)	O4—C23—C24—C29	113.4 (5)
C22^ii—Dy1—O5—C30	27.2 (16)	C29—C24—C25—C26	3.3 (7)
C5—N1—C1—C2	0.6 (7)	C23—C24—C25—C26	−174.1 (4)
Dy1—N1—C1—C2	−179.7 (4)	C24—C25—C26—C27	−1.1 (8)
N1—C1—C2—C3	1.2 (8)	C25—C26—C27—C28	−2.5 (9)
C1—C2—C3—C4	−1.9 (8)	C26—C27—C28—C29	4.0 (8)
C2—C3—C4—C5	0.7 (9)	C27—C28—C29—C24	−1.8 (8)
C1—N1—C5—C4	−1.8 (7)	C27—C28—C29—C30	180.0 (5)
Dy1—N1—C5—C4	178.5 (4)	C25—C24—C29—C28	−1.8 (6)
C1—N1—C5—C6	178.7 (4)	C23—C24—C29—C28	175.4 (4)
Dy1—N1—C5—C6	−1.0 (5)	C25—C24—C29—C30	176.4 (4)
C3—C4—C5—N1	1.1 (8)	C23—C24—C29—C30	−6.5 (6)
C3—C4—C5—C6	−179.4 (5)	Dy1—O5—C30—O6	−168.6 (4)
C10—N2—C6—C7	−3.6 (6)	Dy1—O5—C30—C29	9.6 (8)
Dy1—N2—C6—C7	160.6 (3)	C28—C29—C30—O6	46.6 (6)
C10—N2—C6—C5	175.1 (4)	C24—C29—C30—O6	−131.6 (5)
Dy1—N2—C6—C5	−20.7 (5)	C28—C29—C30—O5	−131.7 (5)
N1—C5—C6—N2	14.3 (6)	C24—C29—C30—O5	50.2 (6)

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

catena-poly[[holmium(III)-µ₂-(benzene-1,2-dicarboxylato)-µ₂-[2-(2,2':6',2''-terpyridin-4'-yl)benzoato]] monohydrate] (nw2202)

Crystal data

[Ho(C8H4O4)(C22H14N3O2)]·H2O	Z = 2
Mr = 697.40	F(000) = 684
Triclinic, P1	Dx = 1.780 Mg m^−3
a = 10.7235 (12) Å	Mo Kα radiation, λ = 0.71073 Å
b = 11.6222 (13) Å	Cell parameters from 4128 reflections
c = 12.515 (2) Å	θ = 2.2–25.8°
α = 102.970 (2)°	µ = 3.10 mm^−1
β = 110.498 (2)°	T = 296 K
γ = 106.944 (2)°	Block, orange
V = 1301.5 (3) Å^3	0.19 × 0.17 × 0.14 mm

Data collection

Bruker SMART APEXII CCD area detector diffractometer	4528 independent reflections
Radiation source: fine-focus sealed tube	4211 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.019
phi and ω scans	θmax = 25.1°, θmin = 1.9°
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	h = −7→12
Tmin = 0.561, Tmax = 0.647	k = −13→13
6488 measured reflections	l = −14→12

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)] = 0.025	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.065	H atoms treated by a mixture of independent and constrained refinement
S = 1.06	w = 1/[σ^2(Fo^2) + (0.0318P)^2 + 0.4777P] where P = (Fo^2 + 2Fc^2)/3
4528 reflections	(Δ/σ)max = 0.001
370 parameters	Δρmax = 0.77 e Å^−3
0 restraints	Δρmin = −0.57 e Å^−3

Special details

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

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

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

	x	y	z	Uiso*/Ueq
Ho1	0.783852 (17)	0.300687 (15)	0.490961 (15)	0.02233 (7)
N1	0.5410 (3)	0.3214 (3)	0.4525 (3)	0.0278 (7)
N2	0.6525 (3)	0.2063 (3)	0.6048 (3)	0.0256 (7)
N3	0.8905 (4)	0.1737 (3)	0.6046 (3)	0.0293 (7)
O1	0.1828 (3)	−0.1638 (3)	0.6657 (3)	0.0384 (7)
O2	0.3972 (3)	−0.1050 (3)	0.6674 (3)	0.0403 (7)
O3	0.7703 (3)	0.4213 (3)	0.3691 (2)	0.0315 (6)
O4	0.9709 (3)	0.6021 (2)	0.4606 (2)	0.0285 (6)
O5	1.1289 (3)	0.5365 (3)	0.3327 (2)	0.0335 (7)
O6	1.0359 (4)	0.3963 (4)	0.1439 (3)	0.0593 (10)
O7	0.9870 (6)	0.1352 (5)	0.0483 (5)	0.1094 (18)
C1	0.4779 (5)	0.3658 (4)	0.3674 (4)	0.0349 (10)
H1	0.5286	0.3962	0.3256	0.042*
C2	0.3425 (5)	0.3695 (4)	0.3379 (4)	0.0386 (10)
H2	0.3048	0.4024	0.2788	0.046*
C3	0.2648 (5)	0.3235 (5)	0.3974 (4)	0.0420 (11)
H3	0.1731	0.3238	0.3796	0.050*
C4	0.3277 (5)	0.2767 (5)	0.4849 (4)	0.0398 (10)
H4	0.2779	0.2452	0.5268	0.048*
C5	0.4651 (4)	0.2763 (4)	0.5109 (3)	0.0265 (8)
C6	0.5361 (4)	0.2280 (4)	0.6055 (3)	0.0252 (8)
C7	0.4836 (4)	0.2051 (4)	0.6893 (4)	0.0294 (9)
H7	0.4017	0.2191	0.6867	0.035*
C8	0.5541 (4)	0.1611 (3)	0.7769 (3)	0.0265 (8)
C9	0.6756 (4)	0.1415 (4)	0.7774 (4)	0.0291 (9)
H9	0.7278	0.1159	0.8372	0.035*
C10	0.7192 (4)	0.1603 (4)	0.6881 (4)	0.0274 (8)
C11	0.8389 (4)	0.1287 (4)	0.6777 (4)	0.0289 (9)
C12	0.8940 (5)	0.0552 (5)	0.7375 (5)	0.0472 (12)
H11	0.8555	0.0236	0.7862	0.057*
C13	1.0061 (5)	0.0289 (5)	0.7243 (5)	0.0492 (12)
H12	1.0437	−0.0211	0.7635	0.059*
C14	1.0614 (5)	0.0772 (4)	0.6530 (4)	0.0437 (11)
H13	1.1386	0.0626	0.6442	0.052*
C15	1.0004 (5)	0.1475 (4)	0.5948 (4)	0.0364 (10)
H14	1.0376	0.1790	0.5454	0.044*
C16	0.4980 (4)	0.1362 (4)	0.8669 (3)	0.0266 (8)
C17	0.5628 (5)	0.2293 (4)	0.9833 (4)	0.0330 (9)
H16	0.6434	0.3040	1.0055	0.040*
C18	0.5088 (5)	0.2123 (4)	1.0668 (4)	0.0382 (10)
H17	0.5538	0.2746	1.1451	0.046*
C19	0.3871 (5)	0.1018 (4)	1.0328 (4)	0.0351 (10)
H18	0.3489	0.0912	1.0879	0.042*
C20	0.3221 (4)	0.0074 (4)	0.9178 (4)	0.0308 (9)
H19	0.2407	−0.0665	0.8960	0.037*
C21	0.3782 (4)	0.0224 (4)	0.8343 (3)	0.0263 (8)
C22	0.3147 (4)	−0.0873 (4)	0.7154 (4)	0.0271 (8)
C23	0.8620 (4)	0.5177 (4)	0.3680 (3)	0.0247 (8)
C24	0.8281 (4)	0.5347 (3)	0.2466 (3)	0.0247 (8)
C25	0.7117 (4)	0.5696 (4)	0.2014 (4)	0.0344 (9)
H24	0.6542	0.5728	0.2420	0.041*
C26	0.6809 (5)	0.5996 (5)	0.0966 (4)	0.0452 (12)
H25	0.6043	0.6244	0.0679	0.054*
C27	0.7644 (6)	0.5926 (5)	0.0352 (4)	0.0516 (13)
H26	0.7465	0.6156	−0.0334	0.062*
C28	0.8737 (5)	0.5516 (5)	0.0753 (4)	0.0446 (12)
H27	0.9251	0.5419	0.0301	0.053*
C29	0.9099 (4)	0.5242 (4)	0.1821 (3)	0.0291 (9)
C30	1.0327 (5)	0.4808 (4)	0.2211 (4)	0.0326 (9)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Ho1	0.02160 (11)	0.02246 (11)	0.02106 (10)	0.00697 (7)	0.00887 (8)	0.00835 (7)
N1	0.0295 (18)	0.0291 (17)	0.0249 (17)	0.0132 (15)	0.0109 (15)	0.0100 (14)
N2	0.0249 (17)	0.0291 (17)	0.0256 (17)	0.0109 (14)	0.0120 (14)	0.0139 (14)
N3	0.0304 (18)	0.0244 (17)	0.0333 (18)	0.0118 (14)	0.0140 (15)	0.0103 (15)
O1	0.0288 (16)	0.0372 (16)	0.0362 (16)	0.0058 (13)	0.0134 (14)	0.0027 (14)
O2	0.0325 (16)	0.0400 (17)	0.0362 (16)	0.0033 (13)	0.0205 (14)	−0.0008 (14)
O3	0.0238 (14)	0.0322 (15)	0.0336 (15)	0.0034 (12)	0.0095 (12)	0.0195 (13)
O4	0.0263 (15)	0.0291 (14)	0.0243 (14)	0.0069 (12)	0.0082 (12)	0.0102 (12)
O5	0.0308 (16)	0.0339 (16)	0.0292 (15)	0.0155 (13)	0.0082 (13)	0.0052 (13)
O6	0.075 (3)	0.071 (2)	0.0356 (18)	0.047 (2)	0.0230 (18)	0.0064 (17)
O7	0.138 (5)	0.074 (3)	0.128 (4)	0.032 (3)	0.083 (4)	0.032 (3)
C1	0.036 (2)	0.043 (2)	0.030 (2)	0.017 (2)	0.0143 (19)	0.0202 (19)
C2	0.040 (3)	0.049 (3)	0.033 (2)	0.025 (2)	0.012 (2)	0.023 (2)
C3	0.032 (2)	0.056 (3)	0.041 (3)	0.024 (2)	0.012 (2)	0.022 (2)
C4	0.034 (2)	0.058 (3)	0.044 (3)	0.024 (2)	0.022 (2)	0.031 (2)
C5	0.030 (2)	0.027 (2)	0.025 (2)	0.0134 (17)	0.0127 (17)	0.0119 (17)
C6	0.0223 (19)	0.0244 (19)	0.027 (2)	0.0096 (16)	0.0087 (16)	0.0103 (16)
C7	0.024 (2)	0.035 (2)	0.032 (2)	0.0119 (17)	0.0139 (18)	0.0130 (18)
C8	0.030 (2)	0.0212 (19)	0.0218 (19)	0.0070 (16)	0.0081 (17)	0.0059 (16)
C9	0.033 (2)	0.032 (2)	0.032 (2)	0.0182 (18)	0.0146 (18)	0.0202 (18)
C10	0.029 (2)	0.0236 (19)	0.031 (2)	0.0112 (17)	0.0123 (18)	0.0122 (17)
C11	0.029 (2)	0.030 (2)	0.028 (2)	0.0126 (17)	0.0103 (18)	0.0133 (17)
C12	0.052 (3)	0.060 (3)	0.056 (3)	0.035 (3)	0.031 (3)	0.039 (3)
C13	0.053 (3)	0.059 (3)	0.058 (3)	0.040 (3)	0.025 (3)	0.036 (3)
C14	0.032 (2)	0.041 (3)	0.058 (3)	0.022 (2)	0.017 (2)	0.015 (2)
C15	0.033 (2)	0.039 (2)	0.043 (3)	0.016 (2)	0.022 (2)	0.015 (2)
C16	0.028 (2)	0.027 (2)	0.028 (2)	0.0130 (17)	0.0139 (17)	0.0122 (17)
C17	0.037 (2)	0.028 (2)	0.029 (2)	0.0088 (18)	0.0135 (19)	0.0092 (18)
C18	0.051 (3)	0.037 (2)	0.023 (2)	0.020 (2)	0.014 (2)	0.0077 (19)
C19	0.044 (3)	0.046 (3)	0.028 (2)	0.023 (2)	0.022 (2)	0.020 (2)
C20	0.030 (2)	0.035 (2)	0.032 (2)	0.0129 (18)	0.0171 (18)	0.0141 (18)
C21	0.026 (2)	0.028 (2)	0.025 (2)	0.0126 (17)	0.0105 (17)	0.0111 (17)
C22	0.031 (2)	0.0226 (19)	0.028 (2)	0.0111 (17)	0.0119 (18)	0.0108 (17)
C23	0.023 (2)	0.029 (2)	0.026 (2)	0.0126 (17)	0.0113 (17)	0.0115 (17)
C24	0.025 (2)	0.0192 (18)	0.0220 (19)	0.0040 (15)	0.0062 (16)	0.0080 (15)
C25	0.030 (2)	0.035 (2)	0.033 (2)	0.0138 (19)	0.0087 (19)	0.0142 (19)
C26	0.042 (3)	0.050 (3)	0.038 (3)	0.023 (2)	0.003 (2)	0.024 (2)
C27	0.059 (3)	0.063 (3)	0.036 (3)	0.023 (3)	0.015 (2)	0.034 (2)
C28	0.046 (3)	0.059 (3)	0.029 (2)	0.017 (2)	0.018 (2)	0.022 (2)
C29	0.031 (2)	0.028 (2)	0.024 (2)	0.0093 (17)	0.0096 (17)	0.0092 (17)
C30	0.037 (2)	0.033 (2)	0.028 (2)	0.0128 (19)	0.015 (2)	0.0109 (19)

Geometric parameters (Å, º)

Ho1—O5^i	2.230 (3)	C8—C9	1.385 (6)
Ho1—O3	2.288 (3)	C8—C16	1.494 (5)
Ho1—O4^i	2.325 (3)	C9—C10	1.389 (5)
Ho1—O2^ii	2.362 (3)	C9—H9	0.9300
Ho1—O1^ii	2.434 (3)	C10—C11	1.473 (6)
Ho1—N3	2.510 (3)	C11—C12	1.382 (6)
Ho1—N2	2.534 (3)	C12—C13	1.377 (7)
Ho1—N1	2.571 (3)	C12—H11	0.9300
Ho1—C22^ii	2.762 (4)	C13—C14	1.366 (7)
N1—C1	1.343 (5)	C13—H12	0.9300
N1—C5	1.347 (5)	C14—C15	1.368 (6)
N2—C6	1.346 (5)	C14—H13	0.9300
N2—C10	1.356 (5)	C15—H14	0.9300
N3—C15	1.338 (5)	C16—C17	1.386 (5)
N3—C11	1.347 (5)	C16—C21	1.403 (5)
O1—C22	1.258 (5)	C17—C18	1.384 (6)
O1—Ho1^ii	2.434 (3)	C17—H16	0.9300
O2—C22	1.270 (5)	C18—C19	1.387 (6)
O2—Ho1^ii	2.362 (3)	C18—H17	0.9300
O3—C23	1.263 (4)	C19—C20	1.379 (6)
O4—C23	1.242 (4)	C19—H18	0.9300
O4—Ho1^i	2.325 (3)	C20—C21	1.395 (5)
O5—C30	1.277 (5)	C20—H19	0.9300
O5—Ho1^i	2.230 (3)	C21—C22	1.495 (5)
O6—C30	1.231 (5)	C22—Ho1^ii	2.762 (4)
C1—C2	1.383 (6)	C23—C24	1.507 (5)
C1—H1	0.9300	C24—C25	1.396 (6)
C2—C3	1.375 (6)	C24—C29	1.396 (6)
C2—H2	0.9300	C25—C26	1.385 (6)
C3—C4	1.383 (6)	C25—H24	0.9300
C3—H3	0.9300	C26—C27	1.376 (7)
C4—C5	1.394 (6)	C26—H25	0.9300
C4—H4	0.9300	C27—C28	1.368 (7)
C5—C6	1.487 (5)	C27—H26	0.9300
C6—C7	1.393 (5)	C28—C29	1.392 (6)
C7—C8	1.390 (5)	C28—H27	0.9300
C7—H7	0.9300	C29—C30	1.508 (6)
O5^i—Ho1—O3	96.59 (10)	C9—C8—C16	122.0 (3)
O5^i—Ho1—O4^i	77.41 (10)	C7—C8—C16	119.9 (4)
O3—Ho1—O4^i	80.45 (9)	C8—C9—C10	119.7 (4)
O5^i—Ho1—O2^ii	152.80 (10)	C8—C9—H9	120.2
O3—Ho1—O2^ii	95.09 (10)	C10—C9—H9	120.2
O4^i—Ho1—O2^ii	128.87 (9)	N2—C10—C9	122.0 (4)
O5^i—Ho1—O1^ii	151.67 (10)	N2—C10—C11	116.5 (3)
O3—Ho1—O1^ii	83.21 (10)	C9—C10—C11	121.6 (3)
O4^i—Ho1—O1^ii	74.62 (9)	N3—C11—C12	121.6 (4)
O2^ii—Ho1—O1^ii	54.34 (9)	N3—C11—C10	116.2 (3)
O5^i—Ho1—N3	90.36 (10)	C12—C11—C10	122.2 (4)
O3—Ho1—N3	155.01 (11)	C13—C12—C11	119.5 (4)
O4^i—Ho1—N3	77.69 (10)	C13—C12—H11	120.2
O2^ii—Ho1—N3	89.32 (11)	C11—C12—H11	120.2
O1^ii—Ho1—N3	79.46 (11)	C14—C13—C12	119.1 (4)
O5^i—Ho1—N2	75.80 (10)	C14—C13—H12	120.5
O3—Ho1—N2	140.58 (10)	C12—C13—H12	120.5
O4^i—Ho1—N2	132.78 (9)	C15—C14—C13	118.4 (4)
O2^ii—Ho1—N2	79.58 (10)	C15—C14—H13	120.8
O1^ii—Ho1—N2	121.37 (10)	C13—C14—H13	120.8
N3—Ho1—N2	64.41 (10)	N3—C15—C14	124.0 (4)
O5^i—Ho1—N1	84.18 (10)	N3—C15—H14	118.0
O3—Ho1—N1	76.82 (10)	C14—C15—H14	118.0
O4^i—Ho1—N1	148.77 (10)	C17—C16—C21	119.5 (3)
O2^ii—Ho1—N1	74.71 (10)	C17—C16—C8	119.3 (3)
O1^ii—Ho1—N1	122.87 (10)	C21—C16—C8	121.2 (3)
N3—Ho1—N1	127.90 (10)	C18—C17—C16	120.8 (4)
N2—Ho1—N1	64.04 (10)	C18—C17—H16	119.6
O5^i—Ho1—C22^ii	174.99 (10)	C16—C17—H16	119.6
O3—Ho1—C22^ii	88.09 (11)	C17—C18—C19	119.5 (4)
O4^i—Ho1—C22^ii	101.70 (10)	C17—C18—H17	120.2
O2^ii—Ho1—C22^ii	27.29 (11)	C19—C18—H17	120.2
O1^ii—Ho1—C22^ii	27.08 (10)	C20—C19—C18	120.5 (4)
N3—Ho1—C22^ii	84.64 (11)	C20—C19—H18	119.7
N2—Ho1—C22^ii	101.68 (11)	C18—C19—H18	119.7
N1—Ho1—C22^ii	98.68 (11)	C19—C20—C21	120.2 (4)
C1—N1—C5	116.9 (3)	C19—C20—H19	119.9
C1—N1—Ho1	122.7 (3)	C21—C20—H19	119.9
C5—N1—Ho1	120.1 (2)	C20—C21—C16	119.3 (3)
C6—N2—C10	118.5 (3)	C20—C21—C22	118.8 (3)
C6—N2—Ho1	120.9 (2)	C16—C21—C22	121.7 (3)
C10—N2—Ho1	118.9 (2)	O1—C22—O2	120.2 (4)
C15—N3—C11	117.3 (4)	O1—C22—C21	120.8 (3)
C15—N3—Ho1	121.4 (3)	O2—C22—C21	119.0 (3)
C11—N3—Ho1	121.3 (3)	O1—C22—Ho1^ii	61.8 (2)
C22—O1—Ho1^ii	91.1 (2)	O2—C22—Ho1^ii	58.5 (2)
C22—O2—Ho1^ii	94.2 (2)	C21—C22—Ho1^ii	174.0 (3)
C23—O3—Ho1	134.0 (2)	O4—C23—O3	124.4 (3)
C23—O4—Ho1^i	133.9 (2)	O4—C23—C24	118.8 (3)
C30—O5—Ho1^i	145.9 (3)	O3—C23—C24	116.6 (3)
N1—C1—C2	124.4 (4)	C25—C24—C29	119.4 (4)
N1—C1—H1	117.8	C25—C24—C23	116.4 (3)
C2—C1—H1	117.8	C29—C24—C23	124.1 (4)
C3—C2—C1	118.8 (4)	C26—C25—C24	120.7 (4)
C3—C2—H2	120.6	C26—C25—H24	119.7
C1—C2—H2	120.6	C24—C25—H24	119.7
C2—C3—C4	117.6 (4)	C27—C26—C25	119.6 (4)
C2—C3—H3	121.2	C27—C26—H25	120.2
C4—C3—H3	121.2	C25—C26—H25	120.2
C3—C4—C5	120.8 (4)	C28—C27—C26	119.9 (4)
C3—C4—H4	119.6	C28—C27—H26	120.0
C5—C4—H4	119.6	C26—C27—H26	120.0
N1—C5—C4	121.5 (4)	C27—C28—C29	121.8 (4)
N1—C5—C6	116.6 (3)	C27—C28—H27	119.1
C4—C5—C6	121.9 (3)	C29—C28—H27	119.1
N2—C6—C7	121.9 (3)	C28—C29—C24	118.4 (4)
N2—C6—C5	116.4 (3)	C28—C29—C30	118.7 (4)
C7—C6—C5	121.6 (3)	C24—C29—C30	122.9 (3)
C8—C7—C6	119.7 (4)	O6—C30—O5	124.1 (4)
C8—C7—H7	120.1	O6—C30—C29	118.6 (4)
C6—C7—H7	120.1	O5—C30—C29	117.3 (4)
C9—C8—C7	118.1 (4)
O5^i—Ho1—N1—C1	110.3 (3)	C5—C6—C7—C8	−179.4 (3)
O3—Ho1—N1—C1	12.1 (3)	C6—C7—C8—C9	0.0 (6)
O4^i—Ho1—N1—C1	56.5 (4)	C6—C7—C8—C16	−179.9 (3)
O2^ii—Ho1—N1—C1	−87.0 (3)	C7—C8—C9—C10	−2.9 (6)
O1^ii—Ho1—N1—C1	−60.7 (3)	C16—C8—C9—C10	177.0 (3)
N3—Ho1—N1—C1	−163.8 (3)	C6—N2—C10—C9	−3.4 (5)
N2—Ho1—N1—C1	−172.7 (3)	Ho1—N2—C10—C9	161.4 (3)
C22^ii—Ho1—N1—C1	−73.9 (3)	C6—N2—C10—C11	175.5 (3)
O5^i—Ho1—N1—C5	−75.7 (3)	Ho1—N2—C10—C11	−19.7 (4)
O3—Ho1—N1—C5	−173.9 (3)	C8—C9—C10—N2	4.8 (6)
O4^i—Ho1—N1—C5	−129.5 (3)	C8—C9—C10—C11	−174.0 (4)
O2^ii—Ho1—N1—C5	87.0 (3)	C15—N3—C11—C12	−1.9 (6)
O1^ii—Ho1—N1—C5	113.3 (3)	Ho1—N3—C11—C12	177.9 (3)
N3—Ho1—N1—C5	10.2 (3)	C15—N3—C11—C10	179.2 (4)
N2—Ho1—N1—C5	1.3 (3)	Ho1—N3—C11—C10	−1.0 (5)
C22^ii—Ho1—N1—C5	100.2 (3)	N2—C10—C11—N3	13.6 (5)
O5^i—Ho1—N2—C6	80.7 (3)	C9—C10—C11—N3	−167.5 (4)
O3—Ho1—N2—C6	−2.3 (4)	N2—C10—C11—C12	−165.2 (4)
O4^i—Ho1—N2—C6	138.0 (3)	C9—C10—C11—C12	13.6 (6)
O2^ii—Ho1—N2—C6	−87.7 (3)	N3—C11—C12—C13	1.3 (7)
O1^ii—Ho1—N2—C6	−123.9 (3)	C10—C11—C12—C13	−179.9 (4)
N3—Ho1—N2—C6	178.1 (3)	C11—C12—C13—C14	0.5 (8)
N1—Ho1—N2—C6	−9.7 (3)	C12—C13—C14—C15	−1.6 (8)
C22^ii—Ho1—N2—C6	−103.8 (3)	C11—N3—C15—C14	0.8 (6)
O5^i—Ho1—N2—C10	−83.7 (3)	Ho1—N3—C15—C14	−179.0 (3)
O3—Ho1—N2—C10	−166.8 (2)	C13—C14—C15—N3	0.9 (7)
O4^i—Ho1—N2—C10	−26.5 (3)	C9—C8—C16—C17	81.7 (5)
O2^ii—Ho1—N2—C10	107.9 (3)	C7—C8—C16—C17	−98.4 (5)
O1^ii—Ho1—N2—C10	71.6 (3)	C9—C8—C16—C21	−100.5 (5)
N3—Ho1—N2—C10	13.6 (3)	C7—C8—C16—C21	79.4 (5)
N1—Ho1—N2—C10	−174.1 (3)	C21—C16—C17—C18	−1.3 (6)
C22^ii—Ho1—N2—C10	91.8 (3)	C8—C16—C17—C18	176.6 (4)
O5^i—Ho1—N3—C15	−112.4 (3)	C16—C17—C18—C19	−1.0 (6)
O3—Ho1—N3—C15	−5.8 (5)	C17—C18—C19—C20	1.8 (7)
O4^i—Ho1—N3—C15	−35.3 (3)	C18—C19—C20—C21	−0.1 (6)
O2^ii—Ho1—N3—C15	94.8 (3)	C19—C20—C21—C16	−2.2 (6)
O1^ii—Ho1—N3—C15	41.0 (3)	C19—C20—C21—C22	173.9 (4)
N2—Ho1—N3—C15	173.6 (3)	C17—C16—C21—C20	2.8 (6)
N1—Ho1—N3—C15	164.7 (3)	C8—C16—C21—C20	−175.0 (4)
C22^ii—Ho1—N3—C15	67.9 (3)	C17—C16—C21—C22	−173.1 (4)
O5^i—Ho1—N3—C11	67.9 (3)	C8—C16—C21—C22	9.1 (6)
O3—Ho1—N3—C11	174.4 (3)	Ho1^ii—O1—C22—O2	3.7 (4)
O4^i—Ho1—N3—C11	144.9 (3)	Ho1^ii—O1—C22—C21	−173.7 (3)
O2^ii—Ho1—N3—C11	−84.9 (3)	Ho1^ii—O2—C22—O1	−3.8 (4)
O1^ii—Ho1—N3—C11	−138.7 (3)	Ho1^ii—O2—C22—C21	173.6 (3)
N2—Ho1—N3—C11	−6.2 (3)	C20—C21—C22—O1	31.2 (6)
N1—Ho1—N3—C11	−15.0 (3)	C16—C21—C22—O1	−152.9 (4)
C22^ii—Ho1—N3—C11	−111.9 (3)	C20—C21—C22—O2	−146.3 (4)
O5^i—Ho1—O3—C23	57.5 (4)	C16—C21—C22—O2	29.7 (6)
O4^i—Ho1—O3—C23	−18.5 (3)	C20—C21—C22—Ho1^ii	−82 (3)
O2^ii—Ho1—O3—C23	−147.1 (3)	C16—C21—C22—Ho1^ii	94 (3)
O1^ii—Ho1—O3—C23	−94.0 (3)	Ho1^i—O4—C23—O3	131.8 (3)
N3—Ho1—O3—C23	−47.8 (5)	Ho1^i—O4—C23—C24	−53.3 (5)
N2—Ho1—O3—C23	133.1 (3)	Ho1—O3—C23—O4	−30.2 (6)
N1—Ho1—O3—C23	139.9 (4)	Ho1—O3—C23—C24	154.8 (3)
C22^ii—Ho1—O3—C23	−120.7 (4)	O4—C23—C24—C25	−105.7 (4)
C5—N1—C1—C2	0.8 (6)	O3—C23—C24—C25	69.6 (5)
Ho1—N1—C1—C2	175.0 (3)	O4—C23—C24—C29	70.9 (5)
N1—C1—C2—C3	−0.8 (7)	O3—C23—C24—C29	−113.7 (4)
C1—C2—C3—C4	0.5 (7)	C29—C24—C25—C26	−3.0 (6)
C2—C3—C4—C5	−0.1 (7)	C23—C24—C25—C26	173.7 (4)
C1—N1—C5—C4	−0.4 (6)	C24—C25—C26—C27	1.2 (7)
Ho1—N1—C5—C4	−174.8 (3)	C25—C26—C27—C28	2.3 (7)
C1—N1—C5—C6	−179.6 (3)	C26—C27—C28—C29	−4.2 (8)
Ho1—N1—C5—C6	6.0 (4)	C27—C28—C29—C24	2.3 (7)
C3—C4—C5—N1	0.1 (7)	C27—C28—C29—C30	−179.4 (4)
C3—C4—C5—C6	179.3 (4)	C25—C24—C29—C28	1.3 (6)
C10—N2—C6—C7	0.3 (5)	C23—C24—C29—C28	−175.2 (4)
Ho1—N2—C6—C7	−164.2 (3)	C25—C24—C29—C30	−177.0 (4)
C10—N2—C6—C5	−179.0 (3)	C23—C24—C29—C30	6.5 (6)
Ho1—N2—C6—C5	16.5 (4)	Ho1^i—O5—C30—O6	168.5 (3)
N1—C5—C6—N2	−14.6 (5)	Ho1^i—O5—C30—C29	−10.2 (7)
C4—C5—C6—N2	166.2 (4)	C28—C29—C30—O6	−46.9 (6)
N1—C5—C6—C7	166.1 (4)	C24—C29—C30—O6	131.4 (4)
C4—C5—C6—C7	−13.1 (6)	C28—C29—C30—O5	131.9 (4)
N2—C6—C7—C8	1.4 (6)	C24—C29—C30—O5	−49.9 (5)

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

catena-Poly[[erbium(III)-µ₂-(benzene-1,2-dicarboxylato)-µ₂-[2-(2,2':6',2''-terpyridin-4'-yl)benzoato]] monohydrate] (nw2203)

Crystal data

[Er(C8H4O4)(C22H14N3O2)]·H2O	Z = 2
Mr = 699.73	F(000) = 686
Triclinic, P1	Dx = 1.790 Mg m^−3
a = 10.7193 (18) Å	Mo Kα radiation, λ = 0.71073 Å
b = 11.6076 (19) Å	Cell parameters from 2506 reflections
c = 12.511 (3) Å	θ = 3.1–25.1°
α = 102.958 (4)°	µ = 3.29 mm^−1
β = 110.528 (3)°	T = 296 K
γ = 106.984 (2)°	Block, pink
V = 1298.2 (4) Å^3	0.20 × 0.17 × 0.15 mm

Data collection

Bruker SMART APEXII CCD area detector diffractometer	4531 independent reflections
Radiation source: fine-focus sealed tube	3976 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.025
phi and ω scans	θmax = 25.0°, θmin = 1.9°
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	h = −12→12
Tmin = 0.524, Tmax = 0.613	k = −13→9
6417 measured reflections	l = −10→14

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)] = 0.036	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.095	H atoms treated by a mixture of independent and constrained refinement
S = 1.03	w = 1/[σ^2(Fo^2) + (0.0537P)^2] where P = (Fo^2 + 2Fc^2)/3
4531 reflections	(Δ/σ)max = 0.001
370 parameters	Δρmax = 1.24 e Å^−3
0 restraints	Δρmin = −1.04 e Å^−3

Special details

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

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

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

	x	y	z	Uiso*/Ueq
Er1	0.78398 (3)	0.30057 (2)	0.49095 (2)	0.02352 (11)
N1	0.8902 (5)	0.1736 (5)	0.6035 (5)	0.0304 (12)
N2	0.6529 (5)	0.2068 (5)	0.6039 (4)	0.0257 (11)
N3	0.5415 (5)	0.3204 (5)	0.4515 (4)	0.0276 (11)
O1	0.1828 (4)	−0.1645 (4)	0.6650 (4)	0.0379 (11)
O2	0.3965 (5)	−0.1053 (4)	0.6667 (4)	0.0377 (11)
O3	0.8701 (4)	0.4623 (4)	0.6661 (4)	0.0355 (10)
O4	0.9627 (6)	0.6032 (6)	0.8555 (5)	0.0603 (15)
O5	1.0272 (4)	0.3975 (4)	0.5384 (4)	0.0311 (10)
O6	1.2298 (4)	0.5796 (4)	0.6311 (4)	0.0329 (10)
O7	0.9876 (9)	0.1360 (7)	0.0479 (8)	0.114 (3)
C1	1.0007 (7)	0.1481 (6)	0.5937 (6)	0.0363 (15)
H1	1.0375	0.1796	0.5440	0.044*
C2	1.0621 (7)	0.0789 (7)	0.6519 (7)	0.0410 (17)
H2	1.1400	0.0653	0.6435	0.049*
C3	1.0066 (8)	0.0289 (8)	0.7240 (7)	0.0489 (19)
H3	1.0443	−0.0213	0.7629	0.059*
C4	0.8945 (8)	0.0551 (7)	0.7368 (7)	0.0467 (18)
H4	0.8560	0.0237	0.7856	0.056*
C5	0.8393 (6)	0.1287 (6)	0.6765 (6)	0.0286 (13)
C6	0.7191 (6)	0.1605 (6)	0.6873 (6)	0.0295 (14)
C7	0.6752 (7)	0.1414 (6)	0.7761 (6)	0.0305 (14)
H7	0.7270	0.1151	0.8354	0.037*
C8	0.5536 (6)	0.1617 (6)	0.7764 (5)	0.0272 (13)
C9	0.4845 (6)	0.2054 (6)	0.6895 (6)	0.0298 (14)
H9	0.4025	0.2194	0.6867	0.036*
C10	0.5366 (6)	0.2288 (6)	0.6058 (5)	0.0283 (13)
C11	0.4656 (6)	0.2769 (6)	0.5103 (5)	0.0251 (13)
C12	0.3291 (7)	0.2772 (7)	0.4857 (6)	0.0392 (16)
H12	0.2794	0.2451	0.5276	0.047*
C13	0.2662 (7)	0.3253 (7)	0.3985 (7)	0.0443 (18)
H13	0.1756	0.3279	0.3818	0.053*
C14	0.3450 (7)	0.3694 (7)	0.3374 (6)	0.0401 (16)
H14	0.3068	0.4005	0.2768	0.048*
C15	0.4793 (7)	0.3663 (6)	0.3676 (6)	0.0348 (15)
H15	0.5311	0.3984	0.3272	0.042*
C16	0.4982 (6)	0.1361 (6)	0.8658 (5)	0.0273 (13)
C17	0.5628 (7)	0.2293 (6)	0.9834 (6)	0.0332 (15)
H17	0.6435	0.3045	1.0064	0.040*
C18	0.5083 (7)	0.2112 (6)	1.0656 (6)	0.0362 (15)
H18	0.5535	0.2733	1.1442	0.043*
C19	0.3862 (7)	0.1008 (7)	1.0317 (6)	0.0371 (16)
H19	0.3480	0.0904	1.0868	0.045*
C20	0.3216 (7)	0.0070 (6)	0.9178 (6)	0.0322 (14)
H20	0.2400	−0.0671	0.8957	0.039*
C21	0.3785 (6)	0.0228 (6)	0.8341 (5)	0.0251 (13)
C22	0.3151 (7)	−0.0878 (6)	0.7153 (5)	0.0290 (13)
C23	0.9661 (7)	0.5192 (6)	0.7779 (6)	0.0344 (15)
C24	1.0898 (6)	0.4756 (6)	0.8175 (5)	0.0284 (13)
C25	1.1246 (8)	0.4472 (7)	0.9240 (6)	0.0414 (17)
H25	1.0726	0.4563	0.9689	0.050*
C26	1.2339 (8)	0.4060 (7)	0.9636 (7)	0.053 (2)
H26	1.2512	0.3819	1.0316	0.063*
C27	1.3177 (8)	0.4004 (7)	0.9033 (7)	0.0457 (18)
H27	1.3941	0.3752	0.9317	0.055*
C28	1.2879 (7)	0.4327 (6)	0.7986 (6)	0.0368 (15)
H28	1.3467	0.4318	0.7590	0.044*
C29	1.1715 (6)	0.4659 (5)	0.7538 (5)	0.0249 (13)
C30	1.1374 (6)	0.4821 (6)	0.6308 (5)	0.0255 (13)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Er1	0.02418 (16)	0.02371 (16)	0.02391 (16)	0.00747 (11)	0.01206 (11)	0.01168 (11)
N1	0.035 (3)	0.027 (3)	0.039 (3)	0.015 (2)	0.021 (2)	0.018 (2)
N2	0.022 (2)	0.029 (3)	0.030 (3)	0.009 (2)	0.013 (2)	0.016 (2)
N3	0.030 (3)	0.027 (3)	0.028 (3)	0.011 (2)	0.013 (2)	0.015 (2)
O1	0.027 (2)	0.037 (3)	0.036 (3)	0.004 (2)	0.013 (2)	0.004 (2)
O2	0.033 (2)	0.031 (2)	0.039 (3)	0.000 (2)	0.023 (2)	0.001 (2)
O3	0.031 (2)	0.038 (3)	0.030 (3)	0.014 (2)	0.009 (2)	0.007 (2)
O4	0.076 (4)	0.075 (4)	0.035 (3)	0.045 (3)	0.023 (3)	0.011 (3)
O5	0.028 (2)	0.032 (2)	0.026 (2)	0.0048 (19)	0.0101 (19)	0.0098 (19)
O6	0.028 (2)	0.037 (3)	0.033 (2)	0.007 (2)	0.0105 (19)	0.025 (2)
O7	0.142 (7)	0.083 (5)	0.120 (7)	0.025 (5)	0.079 (6)	0.034 (5)
C1	0.034 (4)	0.031 (4)	0.052 (4)	0.012 (3)	0.026 (3)	0.017 (3)
C2	0.032 (4)	0.041 (4)	0.057 (5)	0.021 (3)	0.022 (3)	0.021 (4)
C3	0.047 (4)	0.059 (5)	0.063 (5)	0.035 (4)	0.027 (4)	0.039 (4)
C4	0.059 (5)	0.054 (5)	0.059 (5)	0.037 (4)	0.038 (4)	0.038 (4)
C5	0.031 (3)	0.026 (3)	0.035 (4)	0.012 (3)	0.018 (3)	0.016 (3)
C6	0.028 (3)	0.025 (3)	0.039 (4)	0.008 (3)	0.017 (3)	0.018 (3)
C7	0.034 (3)	0.031 (3)	0.032 (3)	0.015 (3)	0.016 (3)	0.018 (3)
C8	0.032 (3)	0.021 (3)	0.026 (3)	0.005 (3)	0.014 (3)	0.008 (3)
C9	0.028 (3)	0.032 (3)	0.034 (4)	0.012 (3)	0.016 (3)	0.015 (3)
C10	0.029 (3)	0.032 (3)	0.026 (3)	0.011 (3)	0.013 (3)	0.017 (3)
C11	0.028 (3)	0.028 (3)	0.026 (3)	0.014 (3)	0.014 (3)	0.015 (3)
C12	0.031 (3)	0.054 (4)	0.045 (4)	0.020 (3)	0.021 (3)	0.029 (4)
C13	0.033 (4)	0.055 (5)	0.060 (5)	0.024 (3)	0.025 (4)	0.034 (4)
C14	0.039 (4)	0.051 (4)	0.038 (4)	0.023 (3)	0.014 (3)	0.027 (3)
C15	0.035 (4)	0.042 (4)	0.033 (4)	0.016 (3)	0.015 (3)	0.022 (3)
C16	0.028 (3)	0.027 (3)	0.027 (3)	0.011 (3)	0.010 (3)	0.013 (3)
C17	0.039 (4)	0.020 (3)	0.037 (4)	0.008 (3)	0.016 (3)	0.011 (3)
C18	0.050 (4)	0.035 (4)	0.023 (3)	0.016 (3)	0.016 (3)	0.012 (3)
C19	0.047 (4)	0.046 (4)	0.040 (4)	0.024 (3)	0.030 (3)	0.028 (3)
C20	0.031 (3)	0.035 (4)	0.032 (4)	0.012 (3)	0.017 (3)	0.013 (3)
C21	0.027 (3)	0.029 (3)	0.028 (3)	0.016 (3)	0.016 (3)	0.015 (3)
C22	0.033 (3)	0.029 (3)	0.027 (3)	0.012 (3)	0.014 (3)	0.014 (3)
C23	0.040 (4)	0.037 (4)	0.036 (4)	0.014 (3)	0.026 (3)	0.016 (3)
C24	0.029 (3)	0.027 (3)	0.021 (3)	0.005 (3)	0.006 (3)	0.010 (3)
C25	0.045 (4)	0.050 (4)	0.029 (4)	0.013 (3)	0.019 (3)	0.018 (3)
C26	0.059 (5)	0.058 (5)	0.038 (4)	0.017 (4)	0.015 (4)	0.036 (4)
C27	0.041 (4)	0.046 (4)	0.047 (4)	0.020 (3)	0.006 (3)	0.029 (4)
C28	0.034 (3)	0.041 (4)	0.033 (4)	0.014 (3)	0.012 (3)	0.015 (3)
C29	0.021 (3)	0.021 (3)	0.023 (3)	0.000 (2)	0.004 (2)	0.011 (2)
C30	0.029 (3)	0.029 (3)	0.031 (3)	0.019 (3)	0.018 (3)	0.016 (3)

Geometric parameters (Å, º)

Er1—O3	2.214 (4)	C8—C16	1.483 (8)
Er1—O6^i	2.281 (4)	C9—C10	1.390 (8)
Er1—O5	2.306 (4)	C9—H9	0.9300
Er1—O2^ii	2.351 (4)	C10—C11	1.492 (8)
Er1—O1^ii	2.421 (4)	C11—C12	1.387 (8)
Er1—N1	2.497 (5)	C12—C13	1.390 (9)
Er1—N2	2.519 (5)	C12—H12	0.9300
Er1—N3	2.560 (5)	C13—C14	1.390 (9)
Er1—C22^ii	2.752 (6)	C13—H13	0.9300
N1—C1	1.340 (8)	C14—C15	1.368 (9)
N1—C5	1.341 (8)	C14—H14	0.9300
N2—C10	1.350 (7)	C15—H15	0.9300
N2—C6	1.355 (7)	C16—C17	1.396 (8)
N3—C15	1.341 (8)	C16—C21	1.399 (8)
N3—C11	1.344 (7)	C17—C18	1.374 (9)
O1—C22	1.258 (7)	C17—H17	0.9300
O1—Er1^ii	2.421 (4)	C18—C19	1.387 (9)
O2—C22	1.262 (7)	C18—H18	0.9300
O2—Er1^ii	2.351 (4)	C19—C20	1.366 (9)
O3—C23	1.276 (8)	C19—H19	0.9300
O4—C23	1.231 (8)	C20—C21	1.404 (8)
O5—C30	1.246 (7)	C20—H20	0.9300
O6—C30	1.266 (7)	C21—C22	1.498 (8)
O6—Er1^i	2.281 (4)	C22—Er1^ii	2.752 (6)
C1—C2	1.358 (9)	C23—C24	1.518 (9)
C1—H1	0.9300	C24—C29	1.386 (8)
C2—C3	1.382 (10)	C24—C25	1.394 (8)
C2—H2	0.9300	C25—C26	1.368 (10)
C3—C4	1.375 (10)	C25—H25	0.9300
C3—H3	0.9300	C26—C27	1.367 (11)
C4—C5	1.386 (9)	C26—H26	0.9300
C4—H4	0.9300	C27—C28	1.398 (9)
C5—C6	1.482 (8)	C27—H27	0.9300
C6—C7	1.386 (8)	C28—C29	1.380 (8)
C7—C8	1.392 (8)	C28—H28	0.9300
C7—H7	0.9300	C29—C30	1.521 (8)
C8—C9	1.376 (8)
O3—Er1—O6^i	96.82 (16)	C9—C8—C16	120.6 (5)
O3—Er1—O5	77.69 (15)	C7—C8—C16	121.9 (5)
O6^i—Er1—O5	80.24 (14)	C8—C9—C10	120.3 (6)
O3—Er1—O2^ii	152.60 (16)	C8—C9—H9	119.8
O6^i—Er1—O2^ii	94.98 (16)	C10—C9—H9	119.8
O5—Er1—O2^ii	128.82 (14)	N2—C10—C9	122.1 (5)
O3—Er1—O1^ii	151.84 (15)	N2—C10—C11	115.7 (5)
O6^i—Er1—O1^ii	82.97 (16)	C9—C10—C11	122.2 (5)
O5—Er1—O1^ii	74.52 (14)	N3—C11—C12	122.5 (5)
O2^ii—Er1—O1^ii	54.38 (14)	N3—C11—C10	116.4 (5)
O3—Er1—N1	90.57 (16)	C12—C11—C10	121.1 (5)
O6^i—Er1—N1	154.82 (16)	C11—C12—C13	120.2 (6)
O5—Er1—N1	77.88 (16)	C11—C12—H12	119.9
O2^ii—Er1—N1	89.15 (17)	C13—C12—H12	119.9
O1^ii—Er1—N1	79.32 (16)	C12—C13—C14	117.0 (6)
O3—Er1—N2	75.62 (16)	C12—C13—H13	121.5
O6^i—Er1—N2	140.50 (15)	C14—C13—H13	121.5
O5—Er1—N2	133.12 (15)	C15—C14—C13	119.2 (6)
O2^ii—Er1—N2	79.54 (15)	C15—C14—H14	120.4
O1^ii—Er1—N2	121.52 (15)	C13—C14—H14	120.4
N1—Er1—N2	64.67 (15)	N3—C15—C14	124.6 (6)
O3—Er1—N3	84.27 (15)	N3—C15—H15	117.7
O6^i—Er1—N3	76.75 (15)	C14—C15—H15	117.7
O5—Er1—N3	148.72 (16)	C17—C16—C21	118.6 (6)
O2^ii—Er1—N3	74.49 (15)	C17—C16—C8	119.6 (5)
O1^ii—Er1—N3	122.59 (15)	C21—C16—C8	121.8 (5)
N1—Er1—N3	128.09 (15)	C18—C17—C16	120.7 (6)
N2—Er1—N3	64.03 (15)	C18—C17—H17	119.6
O3—Er1—C22^ii	175.19 (16)	C16—C17—H17	119.6
O6^i—Er1—C22^ii	87.76 (17)	C17—C18—C19	120.2 (6)
O5—Er1—C22^ii	101.72 (16)	C17—C18—H18	119.9
O2^ii—Er1—C22^ii	27.22 (16)	C19—C18—H18	119.9
O1^ii—Er1—C22^ii	27.20 (16)	C20—C19—C18	120.4 (6)
N1—Er1—C22^ii	84.64 (17)	C20—C19—H19	119.8
N2—Er1—C22^ii	101.76 (17)	C18—C19—H19	119.8
N3—Er1—C22^ii	98.27 (17)	C19—C20—C21	119.9 (6)
C1—N1—C5	117.4 (5)	C19—C20—H20	120.1
C1—N1—Er1	121.3 (4)	C21—C20—H20	120.1
C5—N1—Er1	121.4 (4)	C16—C21—C20	120.1 (6)
C10—N2—C6	117.8 (5)	C16—C21—C22	121.4 (5)
C10—N2—Er1	121.3 (4)	C20—C21—C22	118.3 (5)
C6—N2—Er1	119.0 (4)	O1—C22—O2	119.9 (6)
C15—N3—C11	116.5 (5)	O1—C22—C21	120.9 (5)
C15—N3—Er1	122.9 (4)	O2—C22—C21	119.3 (5)
C11—N3—Er1	120.4 (4)	O1—C22—Er1^ii	61.6 (3)
C22—O1—Er1^ii	91.2 (4)	O2—C22—Er1^ii	58.4 (3)
C22—O2—Er1^ii	94.4 (4)	C21—C22—Er1^ii	174.5 (4)
C23—O3—Er1	146.4 (4)	O4—C23—O3	124.8 (6)
C30—O5—Er1	134.4 (4)	O4—C23—C24	118.3 (6)
C30—O6—Er1^i	133.5 (4)	O3—C23—C24	116.9 (5)
N1—C1—C2	123.9 (6)	C29—C24—C25	118.8 (6)
N1—C1—H1	118.0	C29—C24—C23	122.7 (5)
C2—C1—H1	118.0	C25—C24—C23	118.5 (6)
C1—C2—C3	118.8 (6)	C26—C25—C24	121.1 (7)
C1—C2—H2	120.6	C26—C25—H25	119.4
C3—C2—H2	120.6	C24—C25—H25	119.4
C4—C3—C2	118.4 (7)	C27—C26—C25	120.2 (6)
C4—C3—H3	120.8	C27—C26—H26	119.9
C2—C3—H3	120.8	C25—C26—H26	119.9
C3—C4—C5	119.5 (7)	C26—C27—C28	119.6 (6)
C3—C4—H4	120.3	C26—C27—H27	120.2
C5—C4—H4	120.3	C28—C27—H27	120.2
N1—C5—C4	122.0 (6)	C29—C28—C27	120.4 (6)
N1—C5—C6	116.1 (5)	C29—C28—H28	119.8
C4—C5—C6	121.9 (6)	C27—C28—H28	119.8
N2—C6—C7	122.1 (6)	C28—C29—C24	119.8 (5)
N2—C6—C5	116.1 (5)	C28—C29—C30	115.8 (5)
C7—C6—C5	121.8 (5)	C24—C29—C30	124.3 (5)
C6—C7—C8	120.0 (6)	O5—C30—O6	125.4 (5)
C6—C7—H7	120.0	O5—C30—C29	118.8 (5)
C8—C7—H7	120.0	O6—C30—C29	115.8 (5)
C9—C8—C7	117.5 (6)
O3—Er1—N1—C1	−112.2 (5)	C4—C5—C6—N2	−165.5 (6)
O6^i—Er1—N1—C1	−4.8 (7)	N1—C5—C6—C7	−167.8 (6)
O5—Er1—N1—C1	−35.0 (5)	C4—C5—C6—C7	13.2 (10)
O2^ii—Er1—N1—C1	95.2 (5)	N2—C6—C7—C8	4.4 (9)
O1^ii—Er1—N1—C1	41.3 (5)	C5—C6—C7—C8	−174.3 (6)
N2—Er1—N1—C1	174.0 (5)	C6—C7—C8—C9	−2.5 (9)
N3—Er1—N1—C1	164.6 (4)	C6—C7—C8—C16	176.9 (6)
C22^ii—Er1—N1—C1	68.3 (5)	C7—C8—C9—C10	−0.4 (9)
O3—Er1—N1—C5	67.5 (5)	C16—C8—C9—C10	−179.8 (6)
O6^i—Er1—N1—C5	175.0 (4)	C6—N2—C10—C9	0.0 (9)
O5—Er1—N1—C5	144.8 (5)	Er1—N2—C10—C9	−164.3 (5)
O2^ii—Er1—N1—C5	−85.1 (5)	C6—N2—C10—C11	−178.7 (5)
O1^ii—Er1—N1—C5	−138.9 (5)	Er1—N2—C10—C11	17.1 (7)
N2—Er1—N1—C5	−6.3 (4)	C8—C9—C10—N2	1.7 (9)
N3—Er1—N1—C5	−15.7 (6)	C8—C9—C10—C11	−179.7 (6)
C22^ii—Er1—N1—C5	−112.0 (5)	C15—N3—C11—C12	0.9 (9)
O3—Er1—N2—C10	80.2 (5)	Er1—N3—C11—C12	−175.3 (5)
O6^i—Er1—N2—C10	−3.0 (6)	C15—N3—C11—C10	−178.6 (5)
O5—Er1—N2—C10	137.4 (4)	Er1—N3—C11—C10	5.2 (7)
O2^ii—Er1—N2—C10	−88.2 (5)	N2—C10—C11—N3	−14.3 (8)
O1^ii—Er1—N2—C10	−124.3 (4)	C9—C10—C11—N3	167.0 (6)
N1—Er1—N2—C10	177.8 (5)	N2—C10—C11—C12	166.3 (6)
N3—Er1—N2—C10	−10.4 (4)	C9—C10—C11—C12	−12.4 (9)
C22^ii—Er1—N2—C10	−104.0 (5)	N3—C11—C12—C13	−0.9 (10)
O3—Er1—N2—C6	−83.9 (4)	C10—C11—C12—C13	178.5 (6)
O6^i—Er1—N2—C6	−167.1 (4)	C11—C12—C13—C14	1.3 (11)
O5—Er1—N2—C6	−26.7 (5)	C12—C13—C14—C15	−1.6 (11)
O2^ii—Er1—N2—C6	107.8 (5)	C11—N3—C15—C14	−1.3 (10)
O1^ii—Er1—N2—C6	71.7 (5)	Er1—N3—C15—C14	174.8 (5)
N1—Er1—N2—C6	13.7 (4)	C13—C14—C15—N3	1.7 (11)
N3—Er1—N2—C6	−174.5 (5)	C9—C8—C16—C17	−98.3 (7)
C22^ii—Er1—N2—C6	91.9 (5)	C7—C8—C16—C17	82.4 (8)
O3—Er1—N3—C15	109.3 (5)	C9—C8—C16—C21	79.0 (8)
O6^i—Er1—N3—C15	10.9 (5)	C7—C8—C16—C21	−100.3 (7)
O5—Er1—N3—C15	54.6 (6)	C21—C16—C17—C18	−1.1 (9)
O2^ii—Er1—N3—C15	−88.2 (5)	C8—C16—C17—C18	176.3 (6)
O1^ii—Er1—N3—C15	−61.6 (5)	C16—C17—C18—C19	−1.3 (10)
N1—Er1—N3—C15	−164.5 (4)	C17—C18—C19—C20	2.1 (10)
N2—Er1—N3—C15	−173.9 (5)	C18—C19—C20—C21	−0.4 (10)
C22^ii—Er1—N3—C15	−74.8 (5)	C17—C16—C21—C20	2.8 (9)
O3—Er1—N3—C11	−74.7 (4)	C8—C16—C21—C20	−174.5 (5)
O6^i—Er1—N3—C11	−173.1 (5)	C17—C16—C21—C22	−172.6 (5)
O5—Er1—N3—C11	−129.4 (4)	C8—C16—C21—C22	10.0 (9)
O2^ii—Er1—N3—C11	87.8 (4)	C19—C20—C21—C16	−2.1 (9)
O1^ii—Er1—N3—C11	114.3 (4)	C19—C20—C21—C22	173.5 (6)
N1—Er1—N3—C11	11.5 (5)	Er1^ii—O1—C22—O2	4.3 (6)
N2—Er1—N3—C11	2.1 (4)	Er1^ii—O1—C22—C21	−174.4 (5)
C22^ii—Er1—N3—C11	101.2 (4)	Er1^ii—O2—C22—O1	−4.4 (6)
O6^i—Er1—O3—C23	−131.3 (7)	Er1^ii—O2—C22—C21	174.2 (5)
O5—Er1—O3—C23	−52.9 (7)	C16—C21—C22—O1	−152.6 (6)
O2^ii—Er1—O3—C23	113.8 (7)	C20—C21—C22—O1	31.9 (8)
O1^ii—Er1—O3—C23	−43.5 (9)	C16—C21—C22—O2	28.7 (9)
N1—Er1—O3—C23	24.5 (7)	C20—C21—C22—O2	−146.8 (6)
N2—Er1—O3—C23	88.2 (7)	C16—C21—C22—Er1^ii	92 (4)
N3—Er1—O3—C23	152.8 (7)	C20—C21—C22—Er1^ii	−83 (4)
C22^ii—Er1—O3—C23	31 (2)	Er1—O3—C23—O4	−168.3 (6)
O3—Er1—O5—C30	10.7 (5)	Er1—O3—C23—C24	9.4 (10)
O6^i—Er1—O5—C30	110.0 (5)	O4—C23—C24—C29	−131.5 (7)
O2^ii—Er1—O5—C30	−161.5 (5)	O3—C23—C24—C29	50.6 (8)
O1^ii—Er1—O5—C30	−164.7 (6)	O4—C23—C24—C25	46.9 (9)
N1—Er1—O5—C30	−82.6 (5)	O3—C23—C24—C25	−131.0 (6)
N2—Er1—O5—C30	−45.8 (6)	C29—C24—C25—C26	−2.3 (10)
N3—Er1—O5—C30	66.9 (6)	C23—C24—C25—C26	179.3 (6)
C22^ii—Er1—O5—C30	−164.4 (5)	C24—C25—C26—C27	4.4 (11)
C5—N1—C1—C2	0.7 (10)	C25—C26—C27—C28	−2.2 (11)
Er1—N1—C1—C2	−179.5 (5)	C26—C27—C28—C29	−2.2 (11)
N1—C1—C2—C3	1.4 (11)	C27—C28—C29—C24	4.3 (9)
C1—C2—C3—C4	−2.1 (11)	C27—C28—C29—C30	−172.3 (6)
C2—C3—C4—C5	0.8 (12)	C25—C24—C29—C28	−2.1 (9)
C1—N1—C5—C4	−2.1 (9)	C23—C24—C29—C28	176.3 (6)
Er1—N1—C5—C4	178.2 (5)	C25—C24—C29—C30	174.2 (6)
C1—N1—C5—C6	178.9 (6)	C23—C24—C29—C30	−7.3 (9)
Er1—N1—C5—C6	−0.8 (7)	Er1—O5—C30—O6	−131.5 (5)
C3—C4—C5—N1	1.3 (11)	Er1—O5—C30—C29	52.1 (8)
C3—C4—C5—C6	−179.7 (7)	Er1^i—O6—C30—O5	28.6 (9)
C10—N2—C6—C7	−3.0 (9)	Er1^i—O6—C30—C29	−154.9 (4)
Er1—N2—C6—C7	161.6 (5)	C28—C29—C30—O5	107.1 (6)
C10—N2—C6—C5	175.7 (5)	C24—C29—C30—O5	−69.4 (8)
Er1—N2—C6—C5	−19.7 (7)	C28—C29—C30—O6	−69.7 (7)
N1—C5—C6—N2	13.5 (8)	C24—C29—C30—O6	113.8 (6)

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

Poly[bis(µ₂-benzene-1,3-dicarboxylato)bis[µ₂-2-(2,2':6',2''-terpyridin-4'-yl)benzoato]digadolinium(III)] (nw2069_0m)

Crystal data

[Gd2(C8H4O4)2(C22H14N3O2)2]	F(000) = 1324
Mr = 1347.45	Dx = 1.789 Mg m^−3
Monoclinic, P21/n	Mo Kα radiation, λ = 0.71073 Å
a = 10.6397 (8) Å	Cell parameters from 8587 reflections
b = 21.2984 (17) Å	θ = 2.5–26.0°
c = 11.1255 (9) Å	µ = 2.70 mm^−1
β = 97.140 (1)°	T = 296 K
V = 2501.6 (3) Å^3	Block, organge
Z = 2	0.19 × 0.16 × 0.14 mm

Data collection

Bruker SMART APEXII CCD area detector diffractometer	4167 reflections with I > 2σ(I)
phi and ω scans	Rint = 0.017
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	θmax = 25.1°, θmin = 1.9°
Tmin = 0.605, Tmax = 0.686	h = −12→12
12387 measured reflections	k = −20→25
4435 independent reflections	l = −10→13

Refinement

Refinement on F^2	0 restraints
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.018	H-atom parameters constrained
wR(F^2) = 0.043	w = 1/[σ^2(Fo^2) + (0.0194P)^2 + 1.3825P] where P = (Fo^2 + 2Fc^2)/3
S = 1.04	(Δ/σ)max = 0.001
4435 reflections	Δρmax = 0.41 e Å^−3
361 parameters	Δρmin = −0.45 e Å^−3

Special details

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

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

	x	y	z	Uiso*/Ueq
Gd1	0.48895 (2)	0.07798 (2)	0.69270 (2)	0.02389 (5)
N1	0.66257 (19)	0.09483 (10)	−0.12853 (19)	0.0344 (5)
N2	0.42875 (18)	0.05963 (9)	−0.09563 (17)	0.0269 (4)
N3	0.3079 (2)	−0.00270 (9)	−0.28292 (18)	0.0341 (5)
O1	0.40585 (17)	0.05927 (9)	0.49232 (15)	0.0393 (4)
O2	0.39209 (16)	0.01355 (7)	0.31270 (15)	0.0354 (4)
O3	0.28651 (17)	0.13024 (8)	0.68876 (15)	0.0390 (4)
O4	0.44289 (16)	0.18140 (7)	0.79202 (17)	0.0378 (4)
O5	0.12482 (18)	0.36537 (8)	1.09902 (17)	0.0444 (5)
O6	0.32749 (19)	0.34147 (10)	1.09472 (19)	0.0562 (5)
C1	0.7826 (3)	0.10717 (15)	−0.1461 (3)	0.0472 (7)
H1	0.8081	0.0982	−0.2212	0.057*
C2	0.8700 (3)	0.13261 (18)	−0.0573 (3)	0.0651 (10)
H2	0.9532	0.1394	−0.0716	0.078*
C3	0.8319 (3)	0.1476 (2)	0.0519 (3)	0.0734 (11)
H3	0.8881	0.1665	0.1119	0.088*
C4	0.7099 (3)	0.13456 (16)	0.0725 (3)	0.0546 (8)
H4	0.6829	0.1442	0.1467	0.066*
C5	0.6278 (2)	0.10701 (12)	−0.0184 (2)	0.0329 (5)
C6	0.4964 (2)	0.08935 (10)	−0.0019 (2)	0.0277 (5)
C7	0.4447 (2)	0.10449 (11)	0.1028 (2)	0.0300 (5)
H7	0.4945	0.1232	0.1676	0.036*
C8	0.3185 (2)	0.09154 (10)	0.1103 (2)	0.0273 (5)
C9	0.2501 (2)	0.05970 (11)	0.0148 (2)	0.0316 (5)
H9	0.1661	0.0488	0.0186	0.038*
C10	0.3079 (2)	0.04416 (11)	−0.0865 (2)	0.0282 (5)
C11	0.2396 (2)	0.01064 (11)	−0.1920 (2)	0.0352 (6)
C12	0.1145 (3)	−0.00653 (16)	−0.1971 (3)	0.0600 (9)
H12	0.0686	0.0039	−0.1340	0.072*
C13	0.0569 (3)	−0.0394 (2)	−0.2965 (3)	0.0788 (12)
H13	−0.0281	−0.0506	−0.3018	0.095*
C14	0.1278 (3)	−0.05518 (17)	−0.3870 (3)	0.0666 (9)
H14	0.0927	−0.0786	−0.4534	0.080*
C15	0.2517 (3)	−0.03562 (13)	−0.3772 (3)	0.0484 (7)
H15	0.2991	−0.0458	−0.4394	0.058*
C16	0.2529 (2)	0.12082 (10)	0.2069 (2)	0.0270 (5)
C17	0.1710 (2)	0.16963 (12)	0.1680 (2)	0.0390 (6)
H17	0.1547	0.1783	0.0856	0.047*
C18	0.1136 (3)	0.20535 (13)	0.2482 (3)	0.0468 (7)
H18	0.0609	0.2385	0.2206	0.056*
C19	0.1346 (3)	0.19180 (13)	0.3693 (3)	0.0475 (7)
H19	0.0953	0.2156	0.4240	0.057*
C20	0.2138 (2)	0.14306 (12)	0.4105 (2)	0.0392 (6)
H20	0.2260	0.1338	0.4928	0.047*
C21	0.2760 (2)	0.10734 (10)	0.3309 (2)	0.0257 (5)
C22	0.3647 (2)	0.05621 (11)	0.3824 (2)	0.0262 (5)
C23	0.3270 (2)	0.17493 (11)	0.7582 (2)	0.0308 (5)
C24	0.2311 (2)	0.21786 (10)	0.8039 (2)	0.0306 (5)
C25	0.1053 (2)	0.21499 (12)	0.7521 (2)	0.0399 (6)
H25	0.0816	0.1880	0.6876	0.048*
C26	0.0156 (2)	0.25255 (14)	0.7972 (3)	0.0457 (7)
H26	−0.0682	0.2515	0.7616	0.055*
C27	0.0505 (2)	0.29164 (12)	0.8950 (3)	0.0400 (6)
H27	−0.0107	0.3159	0.9260	0.048*
C28	0.1757 (2)	0.29522 (10)	0.9475 (2)	0.0317 (5)
C29	0.2664 (2)	0.25852 (11)	0.8998 (2)	0.0311 (5)
H29	0.3510	0.2613	0.9326	0.037*
C30	0.2153 (3)	0.33652 (11)	1.0558 (2)	0.0364 (6)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Gd1	0.03107 (7)	0.02407 (7)	0.01732 (7)	0.00246 (4)	0.00614 (5)	0.00058 (4)
N1	0.0321 (11)	0.0440 (12)	0.0275 (11)	0.0005 (9)	0.0054 (9)	0.0046 (9)
N2	0.0349 (11)	0.0272 (10)	0.0188 (10)	−0.0023 (8)	0.0042 (8)	0.0010 (8)
N3	0.0434 (12)	0.0331 (11)	0.0262 (11)	−0.0064 (9)	0.0062 (9)	−0.0058 (9)
O1	0.0480 (11)	0.0483 (10)	0.0200 (9)	0.0174 (8)	−0.0019 (7)	−0.0014 (8)
O2	0.0488 (10)	0.0321 (9)	0.0247 (9)	0.0131 (8)	0.0023 (7)	−0.0032 (7)
O3	0.0466 (10)	0.0403 (10)	0.0287 (9)	0.0107 (8)	−0.0005 (8)	−0.0109 (8)
O4	0.0353 (10)	0.0289 (9)	0.0513 (11)	0.0004 (7)	0.0133 (8)	−0.0036 (8)
O5	0.0543 (11)	0.0447 (10)	0.0374 (11)	0.0098 (9)	0.0185 (9)	−0.0087 (8)
O6	0.0479 (12)	0.0717 (14)	0.0478 (12)	0.0050 (10)	0.0015 (10)	−0.0235 (11)
C1	0.0365 (15)	0.072 (2)	0.0346 (15)	0.0026 (14)	0.0088 (12)	0.0112 (14)
C2	0.0315 (15)	0.108 (3)	0.056 (2)	−0.0163 (16)	0.0052 (14)	0.015 (2)
C3	0.0470 (19)	0.117 (3)	0.054 (2)	−0.033 (2)	−0.0016 (16)	−0.009 (2)
C4	0.0446 (16)	0.084 (2)	0.0349 (16)	−0.0178 (15)	0.0035 (13)	−0.0117 (15)
C5	0.0339 (13)	0.0378 (13)	0.0270 (13)	−0.0012 (11)	0.0033 (10)	0.0021 (11)
C6	0.0305 (12)	0.0312 (12)	0.0206 (12)	−0.0001 (9)	0.0007 (9)	0.0039 (9)
C7	0.0336 (13)	0.0368 (13)	0.0188 (12)	−0.0015 (10)	−0.0001 (9)	−0.0011 (10)
C8	0.0353 (13)	0.0291 (11)	0.0174 (11)	0.0038 (9)	0.0029 (9)	0.0055 (9)
C9	0.0304 (12)	0.0373 (13)	0.0276 (13)	−0.0047 (10)	0.0059 (10)	0.0001 (11)
C10	0.0335 (12)	0.0288 (12)	0.0222 (12)	−0.0042 (10)	0.0031 (9)	0.0013 (10)
C11	0.0421 (14)	0.0355 (13)	0.0282 (13)	−0.0087 (11)	0.0052 (11)	−0.0043 (11)
C12	0.0485 (18)	0.087 (2)	0.0459 (18)	−0.0246 (16)	0.0133 (14)	−0.0254 (17)
C13	0.056 (2)	0.119 (3)	0.063 (2)	−0.042 (2)	0.0107 (17)	−0.039 (2)
C14	0.071 (2)	0.079 (2)	0.049 (2)	−0.0256 (19)	0.0052 (17)	−0.0302 (18)
C15	0.0633 (19)	0.0477 (16)	0.0356 (16)	−0.0117 (14)	0.0114 (13)	−0.0157 (13)
C16	0.0282 (12)	0.0284 (11)	0.0240 (12)	0.0001 (9)	0.0024 (9)	−0.0001 (10)
C17	0.0435 (15)	0.0394 (14)	0.0332 (14)	0.0094 (12)	0.0009 (11)	0.0059 (12)
C18	0.0471 (16)	0.0406 (15)	0.0501 (18)	0.0174 (12)	−0.0041 (13)	−0.0028 (13)
C19	0.0445 (16)	0.0524 (17)	0.0445 (17)	0.0197 (13)	0.0015 (13)	−0.0169 (14)
C20	0.0409 (14)	0.0507 (16)	0.0257 (13)	0.0116 (12)	0.0033 (11)	−0.0078 (12)
C21	0.0248 (11)	0.0281 (11)	0.0238 (12)	0.0018 (9)	0.0010 (9)	−0.0014 (10)
C22	0.0266 (11)	0.0308 (12)	0.0212 (12)	−0.0003 (9)	0.0038 (9)	0.0004 (10)
C23	0.0420 (15)	0.0265 (12)	0.0252 (13)	0.0060 (10)	0.0100 (10)	0.0053 (10)
C24	0.0396 (13)	0.0260 (12)	0.0272 (13)	0.0051 (10)	0.0085 (10)	0.0001 (10)
C25	0.0429 (15)	0.0366 (14)	0.0394 (15)	0.0030 (11)	0.0015 (12)	−0.0063 (12)
C26	0.0337 (14)	0.0483 (17)	0.0536 (18)	0.0084 (12)	−0.0003 (12)	−0.0058 (14)
C27	0.0384 (14)	0.0348 (13)	0.0483 (17)	0.0089 (11)	0.0112 (12)	−0.0027 (12)
C28	0.0406 (14)	0.0249 (12)	0.0312 (13)	0.0030 (10)	0.0107 (11)	0.0014 (10)
C29	0.0339 (12)	0.0294 (12)	0.0308 (13)	0.0028 (10)	0.0079 (10)	0.0016 (10)
C30	0.0484 (16)	0.0323 (13)	0.0305 (14)	0.0031 (11)	0.0124 (12)	−0.0004 (11)

Geometric parameters (Å, º)

Gd1—O5^i	2.2375 (16)	C8—C9	1.387 (3)
Gd1—O1	2.3281 (17)	C8—C16	1.489 (3)
Gd1—O2^ii	2.3292 (15)	C9—C10	1.389 (3)
Gd1—O3	2.4200 (17)	C9—H9	0.9300
Gd1—O4	2.5393 (16)	C10—C11	1.484 (3)
Gd1—N2^iii	2.5463 (18)	C11—C12	1.375 (4)
Gd1—N1^iii	2.566 (2)	C12—C13	1.386 (4)
Gd1—N3^iii	2.621 (2)	C12—H12	0.9300
N1—C1	1.342 (3)	C13—C14	1.372 (5)
N1—C5	1.348 (3)	C13—H13	0.9300
N1—Gd1^iv	2.566 (2)	C14—C15	1.374 (4)
N2—C10	1.343 (3)	C14—H14	0.9300
N2—C6	1.349 (3)	C15—H15	0.9300
N2—Gd1^iv	2.5463 (18)	C16—C17	1.390 (3)
N3—C15	1.339 (3)	C16—C21	1.401 (3)
N3—C11	1.347 (3)	C17—C18	1.373 (4)
N3—Gd1^iv	2.621 (2)	C17—H17	0.9300
O1—C22	1.248 (3)	C18—C19	1.368 (4)
O2—C22	1.253 (3)	C18—H18	0.9300
O2—Gd1^ii	2.3291 (15)	C19—C20	1.379 (4)
O3—C23	1.268 (3)	C19—H19	0.9300
O4—C23	1.251 (3)	C20—C21	1.395 (3)
O5—C30	1.284 (3)	C20—H20	0.9300
O5—Gd1^v	2.2374 (16)	C21—C22	1.506 (3)
O6—C30	1.223 (3)	C23—C24	1.505 (3)
C1—C2	1.380 (4)	C24—C29	1.390 (3)
C1—H1	0.9300	C24—C25	1.391 (4)
C2—C3	1.365 (5)	C25—C26	1.386 (4)
C2—H2	0.9300	C25—H25	0.9300
C3—C4	1.374 (4)	C26—C27	1.384 (4)
C3—H3	0.9300	C26—H26	0.9300
C4—C5	1.382 (4)	C27—C28	1.388 (4)
C4—H4	0.9300	C27—H27	0.9300
C5—C6	1.482 (3)	C28—C29	1.397 (3)
C6—C7	1.386 (3)	C28—C30	1.509 (4)
C7—C8	1.383 (3)	C29—H29	0.9300
C7—H7	0.9300
O5^i—Gd1—O1	80.61 (7)	C8—C9—C10	119.7 (2)
O5^i—Gd1—O2^ii	93.14 (6)	C8—C9—H9	120.2
O1—Gd1—O2^ii	88.56 (6)	C10—C9—H9	120.2
O5^i—Gd1—O3	111.63 (7)	N2—C10—C9	121.8 (2)
O1—Gd1—O3	80.22 (6)	N2—C10—C11	115.9 (2)
O2^ii—Gd1—O3	150.43 (6)	C9—C10—C11	122.2 (2)
O5^i—Gd1—O4	84.59 (6)	N3—C11—C12	121.5 (2)
O1—Gd1—O4	119.62 (6)	N3—C11—C10	116.0 (2)
O2^ii—Gd1—O4	150.71 (6)	C12—C11—C10	122.5 (2)
O3—Gd1—O4	52.37 (6)	C11—C12—C13	119.8 (3)
O5^i—Gd1—N2^iii	139.90 (7)	C11—C12—H12	120.1
O1—Gd1—N2^iii	138.60 (6)	C13—C12—H12	120.1
O2^ii—Gd1—N2^iii	95.47 (6)	C14—C13—C12	118.7 (3)
O3—Gd1—N2^iii	76.21 (6)	C14—C13—H13	120.6
O4—Gd1—N2^iii	69.29 (6)	C12—C13—H13	120.6
O5^i—Gd1—N1^iii	80.85 (7)	C13—C14—C15	118.5 (3)
O1—Gd1—N1^iii	156.54 (6)	C13—C14—H14	120.7
O2^ii—Gd1—N1^iii	78.22 (6)	C15—C14—H14	120.7
O3—Gd1—N1^iii	120.20 (6)	N3—C15—C14	123.4 (3)
O4—Gd1—N1^iii	72.58 (6)	N3—C15—H15	118.3
N2^iii—Gd1—N1^iii	62.88 (6)	C14—C15—H15	118.3
O5^i—Gd1—N3^iii	158.07 (7)	C17—C16—C21	119.1 (2)
O1—Gd1—N3^iii	77.90 (7)	C17—C16—C8	114.8 (2)
O2^ii—Gd1—N3^iii	82.11 (6)	C21—C16—C8	125.7 (2)
O3—Gd1—N3^iii	68.86 (6)	C18—C17—C16	121.6 (2)
O4—Gd1—N3^iii	109.85 (6)	C18—C17—H17	119.2
N2^iii—Gd1—N3^iii	62.03 (6)	C16—C17—H17	119.2
N1^iii—Gd1—N3^iii	118.63 (6)	C19—C18—C17	119.5 (2)
C1—N1—C5	117.9 (2)	C19—C18—H18	120.3
C1—N1—Gd1^iv	121.42 (17)	C17—C18—H18	120.3
C5—N1—Gd1^iv	118.62 (15)	C18—C19—C20	120.3 (2)
C10—N2—C6	118.68 (19)	C18—C19—H19	119.9
C10—N2—Gd1^iv	117.45 (14)	C20—C19—H19	119.9
C6—N2—Gd1^iv	118.16 (14)	C19—C20—C21	121.2 (2)
C15—N3—C11	118.0 (2)	C19—C20—H20	119.4
C15—N3—Gd1^iv	121.61 (17)	C21—C20—H20	119.4
C11—N3—Gd1^iv	114.29 (15)	C20—C21—C16	118.3 (2)
C22—O1—Gd1	172.83 (17)	C20—C21—C22	118.5 (2)
C22—O2—Gd1^ii	142.41 (15)	C16—C21—C22	123.25 (19)
C23—O3—Gd1	95.75 (14)	O1—C22—O2	124.3 (2)
C23—O4—Gd1	90.58 (14)	O1—C22—C21	117.5 (2)
C30—O5—Gd1^v	171.81 (19)	O2—C22—C21	118.1 (2)
N1—C1—C2	122.8 (3)	O4—C23—O3	120.9 (2)
N1—C1—H1	118.6	O4—C23—C24	121.1 (2)
C2—C1—H1	118.6	O3—C23—C24	118.0 (2)
C3—C2—C1	118.8 (3)	C29—C24—C25	120.0 (2)
C3—C2—H2	120.6	C29—C24—C23	120.5 (2)
C1—C2—H2	120.6	C25—C24—C23	119.5 (2)
C2—C3—C4	119.4 (3)	C26—C25—C24	119.7 (2)
C2—C3—H3	120.3	C26—C25—H25	120.1
C4—C3—H3	120.3	C24—C25—H25	120.1
C3—C4—C5	119.2 (3)	C27—C26—C25	120.1 (2)
C3—C4—H4	120.4	C27—C26—H26	119.9
C5—C4—H4	120.4	C25—C26—H26	119.9
N1—C5—C4	121.8 (2)	C26—C27—C28	120.9 (2)
N1—C5—C6	115.7 (2)	C26—C27—H27	119.5
C4—C5—C6	122.5 (2)	C28—C27—H27	119.5
N2—C6—C7	122.0 (2)	C27—C28—C29	118.8 (2)
N2—C6—C5	116.3 (2)	C27—C28—C30	121.7 (2)
C7—C6—C5	121.6 (2)	C29—C28—C30	119.5 (2)
C8—C7—C6	119.5 (2)	C24—C29—C28	120.5 (2)
C8—C7—H7	120.2	C24—C29—H29	119.8
C6—C7—H7	120.2	C28—C29—H29	119.8
C7—C8—C9	118.2 (2)	O6—C30—O5	124.8 (2)
C7—C8—C16	120.3 (2)	O6—C30—C28	119.8 (2)
C9—C8—C16	120.6 (2)	O5—C30—C28	115.4 (2)
C5—N1—C1—C2	−1.2 (4)	C13—C14—C15—N3	1.1 (6)
Gd1^iv—N1—C1—C2	162.2 (3)	C7—C8—C16—C17	104.4 (3)
N1—C1—C2—C3	−2.0 (5)	C9—C8—C16—C17	−64.6 (3)
C1—C2—C3—C4	2.8 (6)	C7—C8—C16—C21	−69.2 (3)
C2—C3—C4—C5	−0.6 (6)	C9—C8—C16—C21	121.8 (3)
C1—N1—C5—C4	3.5 (4)	C21—C16—C17—C18	0.8 (4)
Gd1^iv—N1—C5—C4	−160.4 (2)	C8—C16—C17—C18	−173.3 (2)
C1—N1—C5—C6	−176.8 (2)	C16—C17—C18—C19	−1.7 (4)
Gd1^iv—N1—C5—C6	19.3 (3)	C17—C18—C19—C20	0.7 (5)
C3—C4—C5—N1	−2.7 (5)	C18—C19—C20—C21	1.2 (4)
C3—C4—C5—C6	177.7 (3)	C19—C20—C21—C16	−2.1 (4)
C10—N2—C6—C7	−0.3 (3)	C19—C20—C21—C22	177.9 (2)
Gd1^iv—N2—C6—C7	152.43 (18)	C17—C16—C21—C20	1.1 (3)
C10—N2—C6—C5	−178.2 (2)	C8—C16—C21—C20	174.5 (2)
Gd1^iv—N2—C6—C5	−25.5 (3)	C17—C16—C21—C22	−179.0 (2)
N1—C5—C6—N2	3.9 (3)	C8—C16—C21—C22	−5.6 (4)
C4—C5—C6—N2	−176.4 (3)	Gd1^ii—O2—C22—O1	−0.3 (4)
N1—C5—C6—C7	−174.0 (2)	Gd1^ii—O2—C22—C21	179.79 (16)
C4—C5—C6—C7	5.7 (4)	C20—C21—C22—O1	−19.8 (3)
N2—C6—C7—C8	−3.0 (4)	C16—C21—C22—O1	160.3 (2)
C5—C6—C7—C8	174.8 (2)	C20—C21—C22—O2	160.2 (2)
C6—C7—C8—C9	4.3 (3)	C16—C21—C22—O2	−19.8 (3)
C6—C7—C8—C16	−165.0 (2)	Gd1—O4—C23—O3	−6.4 (2)
C7—C8—C9—C10	−2.6 (4)	Gd1—O4—C23—C24	170.41 (19)
C16—C8—C9—C10	166.7 (2)	Gd1—O3—C23—O4	6.8 (2)
C6—N2—C10—C9	2.1 (3)	Gd1—O3—C23—C24	−170.15 (17)
Gd1^iv—N2—C10—C9	−150.79 (18)	O4—C23—C24—C29	−11.2 (3)
C6—N2—C10—C11	−179.0 (2)	O3—C23—C24—C29	165.7 (2)
Gd1^iv—N2—C10—C11	28.1 (3)	O4—C23—C24—C25	171.2 (2)
C8—C9—C10—N2	−0.7 (4)	O3—C23—C24—C25	−11.9 (3)
C8—C9—C10—C11	−179.4 (2)	C29—C24—C25—C26	−0.3 (4)
C15—N3—C11—C12	−2.6 (4)	C23—C24—C25—C26	177.3 (2)
Gd1^iv—N3—C11—C12	150.4 (2)	C24—C25—C26—C27	−1.5 (4)
C15—N3—C11—C10	176.8 (2)	C25—C26—C27—C28	1.7 (4)
Gd1^iv—N3—C11—C10	−30.2 (3)	C26—C27—C28—C29	0.0 (4)
N2—C10—C11—N3	2.5 (3)	C26—C27—C28—C30	−178.7 (2)
C9—C10—C11—N3	−178.6 (2)	C25—C24—C29—C28	2.0 (4)
N2—C10—C11—C12	−178.0 (3)	C23—C24—C29—C28	−175.6 (2)
C9—C10—C11—C12	0.8 (4)	C27—C28—C29—C24	−1.9 (3)
N3—C11—C12—C13	1.3 (5)	C30—C28—C29—C24	176.9 (2)
C10—C11—C12—C13	−178.1 (3)	C27—C28—C30—O6	−175.4 (3)
C11—C12—C13—C14	1.3 (6)	C29—C28—C30—O6	6.0 (4)
C12—C13—C14—C15	−2.4 (6)	C27—C28—C30—O5	3.3 (3)
C11—N3—C15—C14	1.5 (4)	C29—C28—C30—O5	−175.4 (2)
Gd1^iv—N3—C15—C14	−149.5 (3)

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

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
C14—H14···O6^vi	0.93	2.53	3.269 (4)	136
C1—H1···O6^vii	0.93	2.45	3.176 (3)	135
C14—H14···O6^vi	0.93	2.53	3.269 (4)	136
C1—H1···O6^vii	0.93	2.45	3.176 (3)	135
C1—H1···O6^vii	0.93	2.45	3.176 (3)	135
C14—H14···O6^vi	0.93	2.53	3.269 (4)	136

Symmetry codes: (vi) −x+1/2, y−1/2, −z+1/2; (vii) x+1/2, −y+1/2, z−3/2.

Poly[bis(µ₂-benzene-1,3-dicarboxylato)bis[µ₂-2-(2,2':6',2''-terpyridin-4'-yl)benzoato]diholmium(III)] (nw2070_0m)

Crystal data

[Ho2(C8H4O4)2(C22H14N3O2)2]	F(000) = 1336
Mr = 1362.81	Dx = 1.835 Mg m^−3
Monoclinic, P21/n	Mo Kα radiation, λ = 0.71073 Å
a = 10.5699 (9) Å	Cell parameters from 6543 reflections
b = 21.2378 (19) Å	θ = 2.2–26.2°
c = 11.0639 (10) Å	µ = 3.26 mm^−1
β = 96.664 (1)°	T = 296 K
V = 2466.9 (4) Å^3	Block, organge
Z = 2	0.18 × 0.16 × 0.15 mm

Data collection

Bruker SMART APEXII CCD area detector diffractometer	3932 reflections with I > 2σ(I)
phi and ω scans	Rint = 0.020
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	θmax = 25.1°, θmin = 2.1°
Tmin = 0.561, Tmax = 0.612	h = −12→12
12245 measured reflections	k = −15→25
4368 independent reflections	l = −13→13

Refinement

Refinement on F^2	0 restraints
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.020	H-atom parameters constrained
wR(F^2) = 0.046	w = 1/[σ^2(Fo^2) + (0.0208P)^2 + 1.1889P] where P = (Fo^2 + 2Fc^2)/3
S = 1.03	(Δ/σ)max = 0.003
4368 reflections	Δρmax = 0.46 e Å^−3
361 parameters	Δρmin = −0.44 e Å^−3

Special details

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

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

	x	y	z	Uiso*/Ueq
Ho1	0.48973 (2)	0.07761 (2)	0.69302 (2)	0.02389 (5)
N1	0.3097 (2)	−0.00203 (11)	−0.2853 (2)	0.0344 (6)
N2	0.6638 (2)	0.09328 (12)	−0.1329 (2)	0.0339 (6)
N3	0.4297 (2)	0.05929 (10)	−0.09745 (19)	0.0260 (5)
O1	0.4090 (2)	0.05974 (10)	0.49478 (17)	0.0369 (5)
O2	0.39426 (19)	0.01252 (9)	0.31535 (16)	0.0334 (5)
O3	0.2909 (2)	0.12980 (10)	0.68910 (17)	0.0392 (5)
O4	0.4465 (2)	0.18078 (9)	0.79357 (19)	0.0385 (5)
O5	0.1222 (2)	0.36568 (10)	1.09938 (18)	0.0425 (5)
O6	0.3264 (2)	0.34142 (12)	1.0954 (2)	0.0579 (7)
C1	0.2532 (3)	−0.03489 (16)	−0.3799 (3)	0.0475 (9)
H1	0.3011	−0.0449	−0.4427	0.057*
C2	0.1285 (4)	−0.0546 (2)	−0.3896 (4)	0.0658 (11)
H2	0.0935	−0.0779	−0.4565	0.079*
C3	0.0572 (4)	−0.0392 (2)	−0.2984 (4)	0.0749 (13)
H3	−0.0281	−0.0507	−0.3033	0.090*
C4	0.1141 (3)	−0.00635 (19)	−0.1986 (3)	0.0574 (10)
H4	0.0675	0.0041	−0.1352	0.069*
C5	0.2399 (3)	0.01072 (14)	−0.1940 (3)	0.0341 (7)
C6	0.3084 (3)	0.04375 (13)	−0.0871 (2)	0.0279 (6)
C7	0.2511 (3)	0.05897 (14)	0.0149 (2)	0.0309 (6)
H7	0.1665	0.0482	0.0191	0.037*
C8	0.3196 (3)	0.09038 (12)	0.1110 (2)	0.0258 (6)
C9	0.4461 (3)	0.10327 (14)	0.1021 (2)	0.0294 (6)
H9	0.4964	0.1218	0.1670	0.035*
C10	0.4978 (3)	0.08854 (12)	−0.0035 (2)	0.0274 (6)
C11	0.6296 (3)	0.10605 (14)	−0.0217 (3)	0.0312 (6)
C12	0.7129 (3)	0.13287 (19)	0.0680 (3)	0.0541 (10)
H12	0.6864	0.1426	0.1431	0.065*
C13	0.8357 (4)	0.1452 (2)	0.0461 (4)	0.0737 (13)
H13	0.8927	0.1641	0.1056	0.088*
C14	0.8733 (3)	0.1292 (2)	−0.0643 (4)	0.0630 (11)
H14	0.9571	0.1351	−0.0798	0.076*
C15	0.7843 (3)	0.10438 (18)	−0.1517 (3)	0.0469 (8)
H15	0.8092	0.0948	−0.2275	0.056*
C16	0.2541 (3)	0.11952 (13)	0.2087 (2)	0.0269 (6)
C17	0.1713 (3)	0.16830 (15)	0.1696 (3)	0.0398 (7)
H17	0.1547	0.1767	0.0867	0.048*
C18	0.1136 (3)	0.20411 (16)	0.2502 (3)	0.0473 (8)
H18	0.0606	0.2372	0.2223	0.057*
C19	0.1344 (3)	0.19098 (16)	0.3721 (3)	0.0481 (9)
H19	0.0945	0.2148	0.4272	0.058*
C20	0.2151 (3)	0.14217 (15)	0.4129 (3)	0.0400 (8)
H20	0.2278	0.1331	0.4956	0.048*
C21	0.2776 (3)	0.10656 (13)	0.3333 (2)	0.0266 (6)
C22	0.3668 (3)	0.05595 (13)	0.3846 (2)	0.0252 (6)
C23	0.3307 (3)	0.17445 (13)	0.7591 (2)	0.0310 (6)
C24	0.2334 (3)	0.21761 (13)	0.8041 (2)	0.0307 (6)
C25	0.1073 (3)	0.21497 (14)	0.7518 (3)	0.0403 (7)
H25	0.0841	0.1880	0.6868	0.048*
C26	0.0167 (3)	0.25229 (16)	0.7962 (3)	0.0446 (8)
H26	−0.0672	0.2511	0.7600	0.054*
C27	0.0503 (3)	0.29156 (14)	0.8946 (3)	0.0397 (7)
H27	−0.0118	0.3159	0.9254	0.048*
C28	0.1754 (3)	0.29497 (13)	0.9477 (2)	0.0306 (6)
C29	0.2669 (3)	0.25821 (13)	0.9004 (3)	0.0314 (6)
H29	0.3516	0.2610	0.9338	0.038*
C30	0.2130 (3)	0.33655 (14)	1.0563 (3)	0.0368 (7)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Ho1	0.03098 (8)	0.02298 (8)	0.01851 (7)	0.00238 (6)	0.00627 (5)	0.00063 (5)
N1	0.0424 (15)	0.0322 (13)	0.0291 (13)	−0.0058 (12)	0.0060 (11)	−0.0071 (11)
N2	0.0320 (14)	0.0394 (14)	0.0314 (13)	0.0013 (11)	0.0079 (11)	0.0043 (11)
N3	0.0316 (13)	0.0268 (12)	0.0199 (11)	−0.0012 (10)	0.0046 (10)	0.0007 (9)
O1	0.0470 (13)	0.0425 (12)	0.0200 (10)	0.0124 (10)	−0.0012 (9)	−0.0024 (9)
O2	0.0463 (12)	0.0297 (11)	0.0242 (10)	0.0111 (9)	0.0039 (9)	−0.0027 (8)
O3	0.0497 (13)	0.0388 (12)	0.0284 (11)	0.0132 (10)	0.0009 (10)	−0.0114 (9)
O4	0.0350 (12)	0.0301 (11)	0.0522 (13)	0.0014 (10)	0.0134 (10)	−0.0015 (10)
O5	0.0527 (14)	0.0413 (13)	0.0364 (12)	0.0105 (11)	0.0176 (10)	−0.0077 (10)
O6	0.0490 (15)	0.0726 (18)	0.0510 (15)	0.0040 (13)	0.0012 (12)	−0.0251 (13)
C1	0.062 (2)	0.043 (2)	0.0385 (19)	−0.0116 (17)	0.0114 (17)	−0.0127 (15)
C2	0.069 (3)	0.078 (3)	0.050 (2)	−0.024 (2)	0.004 (2)	−0.028 (2)
C3	0.050 (2)	0.107 (4)	0.068 (3)	−0.035 (2)	0.010 (2)	−0.034 (3)
C4	0.045 (2)	0.083 (3)	0.046 (2)	−0.025 (2)	0.0126 (17)	−0.025 (2)
C5	0.0428 (17)	0.0309 (16)	0.0287 (15)	−0.0053 (14)	0.0048 (13)	−0.0031 (13)
C6	0.0320 (15)	0.0274 (15)	0.0242 (14)	−0.0037 (12)	0.0029 (12)	0.0023 (12)
C7	0.0302 (15)	0.0373 (16)	0.0261 (15)	−0.0050 (13)	0.0073 (12)	0.0003 (12)
C8	0.0332 (15)	0.0243 (14)	0.0196 (13)	0.0040 (12)	0.0024 (12)	0.0051 (11)
C9	0.0334 (16)	0.0347 (15)	0.0196 (14)	0.0017 (13)	0.0011 (12)	−0.0003 (12)
C10	0.0317 (15)	0.0276 (15)	0.0228 (14)	0.0008 (12)	0.0020 (12)	0.0027 (11)
C11	0.0328 (16)	0.0327 (16)	0.0281 (15)	−0.0002 (13)	0.0037 (13)	0.0046 (13)
C12	0.042 (2)	0.083 (3)	0.0376 (19)	−0.0166 (19)	0.0028 (15)	−0.0092 (18)
C13	0.049 (2)	0.114 (4)	0.055 (3)	−0.031 (2)	−0.007 (2)	−0.006 (2)
C14	0.0312 (18)	0.098 (3)	0.060 (2)	−0.012 (2)	0.0050 (17)	0.019 (2)
C15	0.0355 (18)	0.069 (2)	0.0376 (18)	0.0018 (17)	0.0090 (15)	0.0117 (17)
C16	0.0280 (14)	0.0283 (15)	0.0240 (14)	0.0003 (12)	0.0016 (11)	−0.0004 (12)
C17	0.0449 (18)	0.0406 (18)	0.0332 (17)	0.0118 (15)	0.0005 (14)	0.0046 (14)
C18	0.046 (2)	0.0417 (19)	0.051 (2)	0.0202 (16)	−0.0066 (16)	−0.0048 (16)
C19	0.0447 (19)	0.055 (2)	0.043 (2)	0.0216 (17)	0.0005 (16)	−0.0182 (17)
C20	0.0406 (18)	0.052 (2)	0.0268 (16)	0.0117 (16)	0.0027 (14)	−0.0087 (14)
C21	0.0251 (14)	0.0298 (15)	0.0244 (14)	0.0021 (12)	0.0007 (11)	−0.0034 (12)
C22	0.0276 (14)	0.0271 (14)	0.0216 (14)	−0.0002 (12)	0.0055 (11)	0.0023 (12)
C23	0.0421 (18)	0.0274 (15)	0.0244 (14)	0.0051 (13)	0.0080 (13)	0.0031 (12)
C24	0.0388 (16)	0.0242 (15)	0.0302 (15)	0.0045 (13)	0.0094 (13)	−0.0003 (12)
C25	0.0457 (19)	0.0346 (17)	0.0404 (18)	0.0034 (15)	0.0045 (15)	−0.0095 (14)
C26	0.0317 (17)	0.048 (2)	0.053 (2)	0.0098 (15)	−0.0026 (15)	−0.0075 (16)
C27	0.0400 (18)	0.0341 (17)	0.0465 (19)	0.0123 (14)	0.0113 (15)	−0.0056 (14)
C28	0.0394 (17)	0.0246 (15)	0.0295 (15)	0.0040 (13)	0.0113 (13)	−0.0007 (12)
C29	0.0345 (16)	0.0285 (15)	0.0324 (15)	0.0029 (13)	0.0093 (13)	0.0016 (12)
C30	0.049 (2)	0.0318 (16)	0.0312 (16)	0.0035 (15)	0.0123 (15)	−0.0008 (13)

Geometric parameters (Å, º)

Ho1—O5^i	2.1959 (19)	C8—C9	1.380 (4)
Ho1—O2^ii	2.2810 (18)	C8—C16	1.484 (4)
Ho1—O1	2.2910 (19)	C9—C10	1.382 (4)
Ho1—O3	2.372 (2)	C9—H9	0.9300
Ho1—N3^iii	2.504 (2)	C10—C11	1.478 (4)
Ho1—O4	2.523 (2)	C11—C12	1.372 (4)
Ho1—N2^iii	2.527 (3)	C12—C13	1.373 (5)
Ho1—N1^iii	2.578 (2)	C12—H12	0.9300
N1—C1	1.340 (4)	C13—C14	1.371 (5)
N1—C5	1.346 (4)	C13—H13	0.9300
N1—Ho1^iv	2.578 (2)	C14—C15	1.373 (5)
N2—C15	1.335 (4)	C14—H14	0.9300
N2—C11	1.349 (3)	C15—H15	0.9300
N2—Ho1^iv	2.527 (2)	C16—C17	1.393 (4)
N3—C6	1.342 (3)	C16—C21	1.398 (4)
N3—C10	1.346 (3)	C17—C18	1.368 (4)
N3—Ho1^iv	2.504 (2)	C17—H17	0.9300
O1—C22	1.251 (3)	C18—C19	1.370 (4)
O2—C22	1.254 (3)	C18—H18	0.9300
O2—Ho1^ii	2.2809 (18)	C19—C20	1.384 (4)
O3—C23	1.265 (3)	C19—H19	0.9300
O4—C23	1.246 (3)	C20—C21	1.385 (4)
O5—C30	1.279 (4)	C20—H20	0.9300
O5—Ho1^v	2.1958 (19)	C21—C22	1.498 (4)
O6—C30	1.231 (4)	C23—C24	1.505 (4)
C1—C2	1.375 (5)	C24—C29	1.384 (4)
C1—H1	0.9300	C24—C25	1.392 (4)
C2—C3	1.367 (5)	C25—C26	1.376 (4)
C2—H2	0.9300	C25—H25	0.9300
C3—C4	1.383 (5)	C26—C27	1.385 (4)
C3—H3	0.9300	C26—H26	0.9300
C4—C5	1.373 (4)	C27—C28	1.385 (4)
C4—H4	0.9300	C27—H27	0.9300
C5—C6	1.489 (4)	C28—C29	1.392 (4)
C6—C7	1.379 (4)	C28—C30	1.507 (4)
C7—C8	1.386 (4)	C29—H29	0.9300
C7—H7	0.9300
O5^i—Ho1—O2^ii	93.78 (8)	C8—C9—C10	119.8 (3)
O5^i—Ho1—O1	79.99 (8)	C8—C9—H9	120.1
O2^ii—Ho1—O1	87.96 (7)	C10—C9—H9	120.1
O5^i—Ho1—O3	110.32 (8)	N3—C10—C9	121.9 (3)
O2^ii—Ho1—O3	150.55 (8)	N3—C10—C11	116.0 (2)
O1—Ho1—O3	80.15 (7)	C9—C10—C11	122.0 (3)
O5^i—Ho1—N3^iii	140.00 (8)	N2—C11—C12	121.7 (3)
O2^ii—Ho1—N3^iii	95.88 (7)	N2—C11—C10	115.5 (2)
O1—Ho1—N3^iii	138.97 (8)	C12—C11—C10	122.8 (3)
O3—Ho1—N3^iii	76.72 (7)	C11—C12—C13	119.5 (3)
O5^i—Ho1—O4	83.66 (7)	C11—C12—H12	120.3
O2^ii—Ho1—O4	150.74 (7)	C13—C12—H12	120.3
O1—Ho1—O4	119.97 (7)	C14—C13—C12	119.2 (3)
O3—Ho1—O4	52.91 (7)	C14—C13—H13	120.4
N3^iii—Ho1—O4	69.42 (7)	C12—C13—H13	120.4
O5^i—Ho1—N2^iii	80.77 (8)	C13—C14—C15	118.5 (3)
O2^ii—Ho1—N2^iii	78.13 (7)	C13—C14—H14	120.7
O1—Ho1—N2^iii	155.39 (8)	C15—C14—H14	120.7
O3—Ho1—N2^iii	121.18 (7)	N2—C15—C14	123.1 (3)
N3^iii—Ho1—N2^iii	63.58 (7)	N2—C15—H15	118.5
O4—Ho1—N2^iii	72.69 (7)	C14—C15—H15	118.5
O5^i—Ho1—N1^iii	157.19 (8)	C17—C16—C21	119.1 (3)
O2^ii—Ho1—N1^iii	81.91 (8)	C17—C16—C8	114.4 (2)
O1—Ho1—N1^iii	77.49 (8)	C21—C16—C8	126.2 (2)
O3—Ho1—N1^iii	69.28 (8)	C18—C17—C16	121.5 (3)
N3^iii—Ho1—N1^iii	62.79 (7)	C18—C17—H17	119.3
O4—Ho1—N1^iii	110.82 (7)	C16—C17—H17	119.3
N2^iii—Ho1—N1^iii	119.71 (8)	C17—C18—C19	119.7 (3)
C1—N1—C5	117.3 (3)	C17—C18—H18	120.1
C1—N1—Ho1^iv	122.4 (2)	C19—C18—H18	120.1
C5—N1—Ho1^iv	114.38 (18)	C18—C19—C20	119.7 (3)
C15—N2—C11	117.9 (3)	C18—C19—H19	120.1
C15—N2—Ho1^iv	121.8 (2)	C20—C19—H19	120.1
C11—N2—Ho1^iv	118.23 (18)	C19—C20—C21	121.5 (3)
C6—N3—C10	118.6 (2)	C19—C20—H20	119.2
C6—N3—Ho1^iv	117.70 (17)	C21—C20—H20	119.2
C10—N3—Ho1^iv	118.24 (17)	C20—C21—C16	118.4 (3)
C22—O1—Ho1	174.0 (2)	C20—C21—C22	118.4 (2)
C22—O2—Ho1^ii	143.64 (18)	C16—C21—C22	123.1 (2)
C23—O3—Ho1	96.18 (17)	O1—C22—O2	124.1 (3)
C23—O4—Ho1	89.61 (17)	O1—C22—C21	117.5 (2)
C30—O5—Ho1^v	171.1 (2)	O2—C22—C21	118.4 (2)
N1—C1—C2	123.7 (3)	O4—C23—O3	120.9 (3)
N1—C1—H1	118.1	O4—C23—C24	121.2 (3)
C2—C1—H1	118.1	O3—C23—C24	117.8 (3)
C3—C2—C1	118.4 (3)	C29—C24—C25	119.5 (3)
C3—C2—H2	120.8	C29—C24—C23	120.6 (3)
C1—C2—H2	120.8	C25—C24—C23	119.8 (3)
C2—C3—C4	118.9 (3)	C26—C25—C24	120.0 (3)
C2—C3—H3	120.5	C26—C25—H25	120.0
C4—C3—H3	120.5	C24—C25—H25	120.0
C5—C4—C3	119.5 (3)	C25—C26—C27	120.2 (3)
C5—C4—H4	120.3	C25—C26—H26	119.9
C3—C4—H4	120.3	C27—C26—H26	119.9
N1—C5—C4	122.1 (3)	C28—C27—C26	120.6 (3)
N1—C5—C6	115.7 (3)	C28—C27—H27	119.7
C4—C5—C6	122.2 (3)	C26—C27—H27	119.7
N3—C6—C7	121.8 (2)	C27—C28—C29	118.9 (3)
N3—C6—C5	115.4 (2)	C27—C28—C30	121.3 (3)
C7—C6—C5	122.8 (3)	C29—C28—C30	119.9 (3)
C6—C7—C8	120.1 (3)	C24—C29—C28	120.8 (3)
C6—C7—H7	120.0	C24—C29—H29	119.6
C8—C7—H7	120.0	C28—C29—H29	119.6
C9—C8—C7	117.7 (2)	O6—C30—O5	124.8 (3)
C9—C8—C16	120.4 (2)	O6—C30—C28	119.0 (3)
C7—C8—C16	120.9 (2)	O5—C30—C28	116.1 (3)
C5—N1—C1—C2	1.6 (5)	C13—C14—C15—N2	−2.1 (6)
Ho1^iv—N1—C1—C2	−149.7 (3)	C9—C8—C16—C17	104.8 (3)
N1—C1—C2—C3	0.9 (6)	C7—C8—C16—C17	−63.7 (4)
C1—C2—C3—C4	−2.1 (7)	C9—C8—C16—C21	−68.7 (4)
C2—C3—C4—C5	0.8 (7)	C7—C8—C16—C21	122.8 (3)
C1—N1—C5—C4	−2.9 (5)	C21—C16—C17—C18	0.8 (5)
Ho1^iv—N1—C5—C4	150.6 (3)	C8—C16—C17—C18	−173.3 (3)
C1—N1—C5—C6	176.3 (3)	C16—C17—C18—C19	−1.9 (5)
Ho1^iv—N1—C5—C6	−30.2 (3)	C17—C18—C19—C20	1.0 (5)
C3—C4—C5—N1	1.8 (6)	C18—C19—C20—C21	1.0 (5)
C3—C4—C5—C6	−177.4 (4)	C19—C20—C21—C16	−2.1 (5)
C10—N3—C6—C7	2.4 (4)	C19—C20—C21—C22	177.9 (3)
Ho1^iv—N3—C6—C7	−151.0 (2)	C17—C16—C21—C20	1.2 (4)
C10—N3—C6—C5	−179.2 (2)	C8—C16—C21—C20	174.5 (3)
Ho1^iv—N3—C6—C5	27.4 (3)	C17—C16—C21—C22	−178.8 (3)
N1—C5—C6—N3	3.0 (4)	C8—C16—C21—C22	−5.6 (4)
C4—C5—C6—N3	−177.8 (3)	Ho1^ii—O2—C22—O1	−0.4 (5)
N1—C5—C6—C7	−178.6 (3)	Ho1^ii—O2—C22—C21	179.9 (2)
C4—C5—C6—C7	0.6 (5)	C20—C21—C22—O1	−20.2 (4)
N3—C6—C7—C8	−0.9 (4)	C16—C21—C22—O1	159.8 (3)
C5—C6—C7—C8	−179.3 (3)	C20—C21—C22—O2	159.5 (3)
C6—C7—C8—C9	−2.4 (4)	C16—C21—C22—O2	−20.4 (4)
C6—C7—C8—C16	166.4 (3)	Ho1—O4—C23—O3	−6.4 (3)
C7—C8—C9—C10	4.2 (4)	Ho1—O4—C23—C24	170.6 (2)
C16—C8—C9—C10	−164.7 (3)	Ho1—O3—C23—O4	6.8 (3)
C6—N3—C10—C9	−0.5 (4)	Ho1—O3—C23—C24	−170.3 (2)
Ho1^iv—N3—C10—C9	152.8 (2)	O4—C23—C24—C29	−11.4 (4)
C6—N3—C10—C11	−178.3 (2)	O3—C23—C24—C29	165.7 (3)
Ho1^iv—N3—C10—C11	−25.1 (3)	O4—C23—C24—C25	171.2 (3)
C8—C9—C10—N3	−2.8 (4)	O3—C23—C24—C25	−11.7 (4)
C8—C9—C10—C11	174.9 (3)	C29—C24—C25—C26	−0.4 (5)
C15—N2—C11—C12	3.6 (5)	C23—C24—C25—C26	177.1 (3)
Ho1^iv—N2—C11—C12	−160.6 (3)	C24—C25—C26—C27	−1.4 (5)
C15—N2—C11—C10	−175.7 (3)	C25—C26—C27—C28	1.6 (5)
Ho1^iv—N2—C11—C10	20.0 (3)	C26—C27—C28—C29	0.0 (5)
N3—C10—C11—N2	3.1 (4)	C26—C27—C28—C30	−178.9 (3)
C9—C10—C11—N2	−174.8 (3)	C25—C24—C29—C28	1.9 (4)
N3—C10—C11—C12	−176.2 (3)	C23—C24—C29—C28	−175.5 (3)
C9—C10—C11—C12	5.9 (5)	C27—C28—C29—C24	−1.7 (4)
N2—C11—C12—C13	−2.3 (6)	C30—C28—C29—C24	177.1 (3)
C10—C11—C12—C13	177.0 (4)	C27—C28—C30—O6	−175.1 (3)
C11—C12—C13—C14	−1.3 (7)	C29—C28—C30—O6	6.1 (4)
C12—C13—C14—C15	3.3 (7)	C27—C28—C30—O5	3.3 (4)
C11—N2—C15—C14	−1.4 (5)	C29—C28—C30—O5	−175.5 (3)
Ho1^iv—N2—C15—C14	162.2 (3)

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

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
C15—H15···O6^vi	0.93	2.41	3.105 (4)	132
C2—H2···O6^vii	0.93	2.51	3.246 (5)	136

Symmetry codes: (vi) x+1/2, −y+1/2, z−3/2; (vii) −x+1/2, y−1/2, −z+1/2.

Poly[bis(µ₂-benzene-1,3-dicarboxylato)bis[µ₂-2-(2,2':6',2''-terpyridin-4'-yl)benzoato]dierbium(III)] (nw2068_0m)

Crystal data

[Er2(C8H4O4)2(C22H14N3O2)2]	F(000) = 1340
Mr = 1367.47	Dx = 1.839 Mg m^−3
Monoclinic, P21/n	Mo Kα radiation, λ = 0.71073 Å
a = 10.5716 (9) Å	Cell parameters from 8110 reflections
b = 21.2401 (17) Å	θ = 2.2–26.4°
c = 11.0692 (9) Å	µ = 3.45 mm^−1
β = 96.583 (1)°	T = 296 K
V = 2469.1 (4) Å^3	Block, pink
Z = 2	0.17 × 0.14 × 0.12 mm

Data collection

Bruker SMART APEXII CCD area detector diffractometer	4202 reflections with I > 2σ(I)
phi and ω scans	Rint = 0.023
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	θmax = 25.1°, θmin = 2.1°
Tmin = 0.565, Tmax = 0.662	h = −12→12
12119 measured reflections	k = −19→25
4378 independent reflections	l = −13→13

Refinement

Refinement on F^2	0 restraints
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.027	H-atom parameters constrained
wR(F^2) = 0.066	w = 1/[σ^2(Fo^2) + (0.031P)^2 + 4.840P] where P = (Fo^2 + 2Fc^2)/3
S = 1.07	(Δ/σ)max = 0.001
4378 reflections	Δρmax = 0.80 e Å^−3
361 parameters	Δρmin = −0.92 e Å^−3

Special details

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

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

	x	y	z	Uiso*/Ueq
Er1	0.48992 (2)	0.07753 (2)	1.19311 (2)	0.02022 (7)
N1	0.6645 (3)	0.09255 (16)	0.3660 (3)	0.0281 (7)
N2	0.4298 (3)	0.05930 (14)	0.4015 (3)	0.0226 (7)
N3	0.3093 (3)	−0.00209 (16)	0.2140 (3)	0.0282 (7)
O1	0.4100 (3)	0.05986 (14)	0.9955 (2)	0.0334 (7)
O2	0.3943 (3)	0.01218 (13)	0.8164 (2)	0.0297 (6)
O3	0.2918 (3)	0.12932 (13)	1.1890 (2)	0.0330 (7)
O4	0.4474 (3)	0.18042 (13)	1.2947 (3)	0.0330 (7)
O5	0.1213 (3)	0.36516 (14)	1.5999 (3)	0.0377 (7)
O6	0.3255 (3)	0.34102 (17)	1.5966 (3)	0.0500 (9)
C1	0.7847 (4)	0.1036 (2)	0.3472 (4)	0.0407 (11)
H1	0.8090	0.0941	0.2711	0.049*
C2	0.8745 (5)	0.1281 (3)	0.4334 (5)	0.0539 (14)
H2	0.9583	0.1334	0.4176	0.065*
C3	0.8367 (5)	0.1447 (3)	0.5445 (5)	0.0655 (17)
H3	0.8940	0.1638	0.6033	0.079*
C4	0.7140 (5)	0.1328 (3)	0.5675 (4)	0.0471 (13)
H4	0.6876	0.1429	0.6424	0.057*
C5	0.6308 (4)	0.10561 (19)	0.4776 (4)	0.0272 (9)
C6	0.4983 (4)	0.08804 (17)	0.4953 (3)	0.0228 (8)
C7	0.4463 (4)	0.10269 (18)	0.6022 (3)	0.0255 (8)
H7	0.4967	0.1208	0.6674	0.031*
C8	0.3198 (4)	0.09005 (17)	0.6103 (3)	0.0238 (8)
C9	0.2507 (4)	0.05902 (19)	0.5148 (4)	0.0268 (9)
H9	0.1660	0.0485	0.5192	0.032*
C10	0.3084 (4)	0.04362 (17)	0.4120 (3)	0.0225 (8)
C11	0.2395 (4)	0.01062 (19)	0.3054 (4)	0.0284 (9)
C12	0.1131 (5)	−0.0066 (3)	0.3000 (5)	0.0501 (13)
H12	0.0661	0.0039	0.3632	0.060*
C13	0.0570 (5)	−0.0394 (3)	0.2012 (5)	0.0627 (17)
H13	−0.0282	−0.0510	0.1961	0.075*
C14	0.1295 (5)	−0.0546 (3)	0.1097 (5)	0.0555 (14)
H14	0.0946	−0.0776	0.0425	0.067*
C15	0.2538 (5)	−0.0353 (2)	0.1193 (4)	0.0395 (11)
H15	0.3021	−0.0457	0.0571	0.047*
C16	0.2540 (4)	0.11907 (17)	0.7090 (3)	0.0232 (8)
C17	0.1708 (4)	0.1683 (2)	0.6693 (4)	0.0330 (10)
H17	0.1543	0.1768	0.5865	0.040*
C18	0.1136 (4)	0.2039 (2)	0.7505 (5)	0.0419 (11)
H18	0.0602	0.2369	0.7228	0.050*
C19	0.1345 (5)	0.1911 (2)	0.8719 (4)	0.0447 (12)
H19	0.0948	0.2152	0.9267	0.054*
C20	0.2148 (4)	0.1424 (2)	0.9135 (4)	0.0349 (10)
H20	0.2274	0.1335	0.9963	0.042*
C21	0.2772 (4)	0.10635 (18)	0.8333 (3)	0.0226 (8)
C22	0.3674 (3)	0.05577 (17)	0.8856 (3)	0.0200 (8)
C23	0.3317 (4)	0.17430 (18)	1.2596 (4)	0.0277 (9)
C24	0.2341 (4)	0.21749 (18)	1.3037 (4)	0.0275 (9)
C25	0.1082 (4)	0.2147 (2)	1.2514 (4)	0.0340 (10)
H25	0.0858	0.1878	1.1863	0.041*
C26	0.0167 (5)	0.2514 (2)	1.2948 (5)	0.0428 (12)
H26	−0.0669	0.2499	1.2582	0.051*
C27	0.0497 (4)	0.2910 (2)	1.3943 (4)	0.0370 (11)
H27	−0.0128	0.3152	1.4247	0.044*
C28	0.1747 (4)	0.29472 (18)	1.4480 (4)	0.0266 (9)
C29	0.2672 (4)	0.25800 (18)	1.4012 (4)	0.0273 (9)
H29	0.3516	0.2606	1.4353	0.033*
C30	0.2130 (4)	0.33623 (19)	1.5578 (4)	0.0299 (9)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Er1	0.02808 (11)	0.01918 (11)	0.01433 (10)	0.00202 (7)	0.00643 (7)	0.00029 (6)
N1	0.0310 (19)	0.0346 (19)	0.0199 (17)	0.0023 (15)	0.0086 (14)	0.0047 (14)
N2	0.0350 (19)	0.0193 (16)	0.0144 (16)	−0.0014 (13)	0.0066 (13)	−0.0002 (12)
N3	0.038 (2)	0.0263 (18)	0.0206 (17)	−0.0015 (14)	0.0052 (15)	−0.0025 (14)
O1	0.0448 (18)	0.0365 (16)	0.0179 (15)	0.0162 (14)	−0.0014 (13)	−0.0031 (12)
O2	0.0421 (17)	0.0263 (15)	0.0209 (14)	0.0097 (12)	0.0042 (12)	−0.0023 (12)
O3	0.0441 (18)	0.0317 (16)	0.0223 (15)	0.0102 (13)	0.0003 (13)	−0.0089 (12)
O4	0.0315 (17)	0.0250 (15)	0.0448 (18)	0.0014 (12)	0.0142 (14)	0.0006 (13)
O5	0.0487 (19)	0.0357 (17)	0.0318 (17)	0.0102 (14)	0.0181 (15)	−0.0068 (13)
O6	0.044 (2)	0.062 (2)	0.043 (2)	0.0060 (17)	0.0023 (16)	−0.0209 (17)
C1	0.034 (2)	0.056 (3)	0.034 (3)	0.006 (2)	0.010 (2)	0.012 (2)
C2	0.027 (2)	0.084 (4)	0.051 (3)	−0.009 (2)	0.007 (2)	0.015 (3)
C3	0.043 (3)	0.098 (5)	0.053 (4)	−0.027 (3)	−0.005 (3)	−0.005 (3)
C4	0.043 (3)	0.069 (4)	0.029 (3)	−0.015 (2)	0.004 (2)	−0.009 (2)
C5	0.031 (2)	0.029 (2)	0.021 (2)	−0.0008 (17)	0.0020 (17)	0.0003 (16)
C6	0.028 (2)	0.0221 (19)	0.0182 (19)	0.0010 (15)	0.0021 (16)	0.0034 (15)
C7	0.034 (2)	0.027 (2)	0.0159 (19)	0.0008 (17)	0.0011 (16)	−0.0030 (16)
C8	0.035 (2)	0.0203 (19)	0.0169 (19)	0.0056 (16)	0.0057 (16)	0.0045 (15)
C9	0.028 (2)	0.030 (2)	0.023 (2)	−0.0037 (17)	0.0082 (17)	0.0016 (17)
C10	0.029 (2)	0.0219 (19)	0.0167 (18)	−0.0009 (15)	0.0034 (15)	0.0040 (15)
C11	0.038 (2)	0.025 (2)	0.023 (2)	−0.0047 (17)	0.0064 (18)	−0.0017 (16)
C12	0.038 (3)	0.076 (4)	0.038 (3)	−0.016 (2)	0.012 (2)	−0.021 (3)
C13	0.044 (3)	0.090 (5)	0.055 (4)	−0.031 (3)	0.009 (3)	−0.031 (3)
C14	0.061 (3)	0.065 (4)	0.040 (3)	−0.023 (3)	0.004 (3)	−0.025 (3)
C15	0.055 (3)	0.036 (3)	0.029 (2)	−0.008 (2)	0.010 (2)	−0.0124 (19)
C16	0.029 (2)	0.0219 (19)	0.0192 (19)	−0.0014 (15)	0.0044 (16)	−0.0031 (15)
C17	0.041 (2)	0.033 (2)	0.025 (2)	0.0096 (19)	0.0020 (19)	0.0036 (18)
C18	0.040 (3)	0.037 (3)	0.047 (3)	0.016 (2)	−0.003 (2)	−0.003 (2)
C19	0.044 (3)	0.051 (3)	0.039 (3)	0.023 (2)	0.000 (2)	−0.019 (2)
C20	0.040 (2)	0.043 (3)	0.022 (2)	0.011 (2)	0.0053 (19)	−0.0093 (19)
C21	0.0235 (19)	0.025 (2)	0.0199 (19)	0.0015 (15)	0.0035 (15)	−0.0021 (15)
C22	0.0218 (18)	0.0229 (19)	0.0159 (18)	−0.0025 (15)	0.0045 (15)	0.0001 (15)
C23	0.041 (3)	0.022 (2)	0.021 (2)	0.0067 (17)	0.0106 (18)	0.0054 (16)
C24	0.036 (2)	0.022 (2)	0.026 (2)	0.0038 (16)	0.0104 (18)	−0.0011 (16)
C25	0.043 (3)	0.028 (2)	0.031 (2)	0.0048 (18)	0.0009 (19)	−0.0058 (18)
C26	0.041 (3)	0.035 (3)	0.052 (3)	0.008 (2)	0.002 (2)	−0.013 (2)
C27	0.036 (2)	0.031 (2)	0.046 (3)	0.0123 (18)	0.015 (2)	−0.001 (2)
C28	0.038 (2)	0.0193 (19)	0.024 (2)	0.0039 (16)	0.0095 (18)	−0.0003 (16)
C29	0.030 (2)	0.024 (2)	0.029 (2)	0.0025 (16)	0.0082 (17)	0.0005 (16)
C30	0.043 (3)	0.023 (2)	0.025 (2)	0.0048 (18)	0.0111 (19)	0.0004 (16)

Geometric parameters (Å, º)

Er1—O5^i	2.192 (3)	C8—C9	1.382 (6)
Er1—O2^ii	2.274 (3)	C8—C16	1.494 (5)
Er1—O1	2.284 (3)	C9—C10	1.390 (5)
Er1—O3	2.361 (3)	C9—H9	0.9300
Er1—N2^iii	2.492 (3)	C10—C11	1.489 (5)
Er1—O4	2.521 (3)	C11—C12	1.381 (6)
Er1—N1^iii	2.522 (4)	C12—C13	1.372 (7)
Er1—N3^iii	2.581 (3)	C12—H12	0.9300
N1—C1	1.332 (6)	C13—C14	1.377 (7)
N1—C5	1.352 (5)	C13—H13	0.9300
N1—Er1^iv	2.522 (4)	C14—C15	1.369 (7)
N2—C6	1.343 (5)	C14—H14	0.9300
N2—C10	1.344 (5)	C15—H15	0.9300
N2—Er1^iv	2.492 (3)	C16—C21	1.396 (5)
N3—C15	1.341 (5)	C16—C17	1.404 (6)
N3—C11	1.346 (5)	C17—C18	1.368 (6)
N3—Er1^iv	2.581 (3)	C17—H17	0.9300
O1—C22	1.250 (5)	C18—C19	1.364 (7)
O2—C22	1.255 (4)	C18—H18	0.9300
O2—Er1^ii	2.274 (3)	C19—C20	1.384 (6)
O3—C23	1.275 (5)	C19—H19	0.9300
O4—C23	1.247 (5)	C20—C21	1.394 (5)
O5—C30	1.280 (5)	C20—H20	0.9300
O5—Er1^v	2.192 (3)	C21—C22	1.507 (5)
O6—C30	1.221 (6)	C23—C24	1.503 (5)
C1—C2	1.369 (7)	C24—C25	1.391 (6)
C1—H1	0.9300	C24—C29	1.393 (6)
C2—C3	1.381 (8)	C25—C26	1.370 (6)
C2—H2	0.9300	C25—H25	0.9300
C3—C4	1.373 (7)	C26—C27	1.399 (7)
C3—H3	0.9300	C26—H26	0.9300
C4—C5	1.378 (6)	C27—C28	1.387 (6)
C4—H4	0.9300	C27—H27	0.9300
C5—C6	1.484 (6)	C28—C29	1.397 (5)
C6—C7	1.396 (5)	C28—C30	1.518 (6)
C7—C8	1.377 (6)	C29—H29	0.9300
C7—H7	0.9300
O5^i—Er1—O2^ii	94.03 (11)	C8—C9—C10	119.7 (4)
O5^i—Er1—O1	79.93 (12)	C8—C9—H9	120.1
O2^ii—Er1—O1	87.69 (10)	C10—C9—H9	120.1
O5^i—Er1—O3	109.92 (11)	N2—C10—C9	121.7 (4)
O2^ii—Er1—O3	150.51 (11)	N2—C10—C11	115.7 (3)
O1—Er1—O3	80.13 (10)	C9—C10—C11	122.6 (4)
O5^i—Er1—N2^iii	139.87 (11)	N3—C11—C12	121.7 (4)
O2^ii—Er1—N2^iii	96.23 (10)	N3—C11—C10	115.5 (4)
O1—Er1—N2^iii	139.06 (11)	C12—C11—C10	122.8 (4)
O3—Er1—N2^iii	76.72 (10)	C13—C12—C11	119.7 (4)
O5^i—Er1—O4	83.30 (10)	C13—C12—H12	120.1
O2^ii—Er1—O4	150.63 (10)	C11—C12—H12	120.1
O1—Er1—O4	120.28 (10)	C12—C13—C14	118.7 (5)
O3—Er1—O4	53.25 (10)	C12—C13—H13	120.7
N2^iii—Er1—O4	69.18 (10)	C14—C13—H13	120.7
O5^i—Er1—N1^iii	80.72 (11)	C15—C14—C13	118.8 (4)
O2^ii—Er1—N1^iii	77.90 (11)	C15—C14—H14	120.6
O1—Er1—N1^iii	154.92 (11)	C13—C14—H14	120.6
O3—Er1—N1^iii	121.72 (10)	N3—C15—C14	123.2 (4)
N2^iii—Er1—N1^iii	63.86 (11)	N3—C15—H15	118.4
O4—Er1—N1^iii	72.81 (11)	C14—C15—H15	118.4
O5^i—Er1—N3^iii	157.14 (11)	C21—C16—C17	119.1 (3)
O2^ii—Er1—N3^iii	82.11 (11)	C21—C16—C8	126.6 (4)
O1—Er1—N3^iii	77.41 (11)	C17—C16—C8	113.9 (3)
O3—Er1—N3^iii	69.10 (11)	C18—C17—C16	120.9 (4)
N2^iii—Er1—N3^iii	62.95 (10)	C18—C17—H17	119.5
O4—Er1—N3^iii	110.88 (10)	C16—C17—H17	119.5
N1^iii—Er1—N3^iii	119.96 (11)	C19—C18—C17	120.3 (4)
C1—N1—C5	117.6 (4)	C19—C18—H18	119.9
C1—N1—Er1^iv	122.1 (3)	C17—C18—H18	119.9
C5—N1—Er1^iv	118.2 (3)	C18—C19—C20	120.0 (4)
C6—N2—C10	118.8 (3)	C18—C19—H19	120.0
C6—N2—Er1^iv	118.2 (2)	C20—C19—H19	120.0
C10—N2—Er1^iv	117.8 (2)	C21—C20—C19	121.0 (4)
C15—N3—C11	117.7 (4)	C21—C20—H20	119.5
C15—N3—Er1^iv	122.4 (3)	C19—C20—H20	119.5
C11—N3—Er1^iv	114.2 (2)	C20—C21—C16	118.6 (4)
C22—O1—Er1	174.5 (3)	C20—C21—C22	118.1 (3)
C22—O2—Er1^ii	143.9 (3)	C16—C21—C22	123.3 (3)
C23—O3—Er1	96.2 (2)	O1—C22—O2	124.3 (4)
C23—O4—Er1	89.4 (2)	O1—C22—C21	117.8 (3)
C30—O5—Er1^v	170.2 (3)	O2—C22—C21	118.0 (3)
N1—C1—C2	123.7 (4)	O4—C23—O3	120.8 (4)
N1—C1—H1	118.1	O4—C23—C24	121.3 (4)
C2—C1—H1	118.1	O3—C23—C24	117.8 (4)
C1—C2—C3	118.0 (5)	C25—C24—C29	119.5 (4)
C1—C2—H2	121.0	C25—C24—C23	119.9 (4)
C3—C2—H2	121.0	C29—C24—C23	120.5 (4)
C4—C3—C2	119.6 (5)	C26—C25—C24	120.7 (4)
C4—C3—H3	120.2	C26—C25—H25	119.6
C2—C3—H3	120.2	C24—C25—H25	119.6
C3—C4—C5	118.8 (5)	C25—C26—C27	119.7 (4)
C3—C4—H4	120.6	C25—C26—H26	120.1
C5—C4—H4	120.6	C27—C26—H26	120.1
N1—C5—C4	122.1 (4)	C28—C27—C26	120.7 (4)
N1—C5—C6	114.9 (4)	C28—C27—H27	119.7
C4—C5—C6	123.0 (4)	C26—C27—H27	119.7
N2—C6—C7	121.8 (4)	C27—C28—C29	118.9 (4)
N2—C6—C5	116.5 (3)	C27—C28—C30	122.0 (4)
C7—C6—C5	121.7 (4)	C29—C28—C30	119.1 (4)
C8—C7—C6	119.5 (4)	C28—C29—C24	120.5 (4)
C8—C7—H7	120.3	C28—C29—H29	119.7
C6—C7—H7	120.3	C24—C29—H29	119.7
C7—C8—C9	118.3 (3)	O6—C30—O5	125.4 (4)
C7—C8—C16	120.3 (4)	O6—C30—C28	119.3 (4)
C9—C8—C16	120.4 (4)	O5—C30—C28	115.2 (4)
C5—N1—C1—C2	−1.0 (7)	C13—C14—C15—N3	0.1 (9)
Er1^iv—N1—C1—C2	162.1 (4)	C7—C8—C16—C21	−67.9 (5)
N1—C1—C2—C3	−2.8 (8)	C9—C8—C16—C21	123.1 (4)
C1—C2—C3—C4	3.9 (9)	C7—C8—C16—C17	105.3 (4)
C2—C3—C4—C5	−1.3 (9)	C9—C8—C16—C17	−63.8 (5)
C1—N1—C5—C4	3.8 (6)	C21—C16—C17—C18	0.6 (7)
Er1^iv—N1—C5—C4	−160.0 (4)	C8—C16—C17—C18	−173.1 (4)
C1—N1—C5—C6	−175.8 (4)	C16—C17—C18—C19	−1.5 (7)
Er1^iv—N1—C5—C6	20.4 (4)	C17—C18—C19—C20	0.6 (8)
C3—C4—C5—N1	−2.7 (8)	C18—C19—C20—C21	1.1 (8)
C3—C4—C5—C6	176.9 (5)	C19—C20—C21—C16	−2.0 (7)
C10—N2—C6—C7	−0.9 (5)	C19—C20—C21—C22	177.5 (4)
Er1^iv—N2—C6—C7	153.1 (3)	C17—C16—C21—C20	1.1 (6)
C10—N2—C6—C5	−178.6 (3)	C8—C16—C21—C20	173.9 (4)
Er1^iv—N2—C6—C5	−24.6 (4)	C17—C16—C21—C22	−178.3 (4)
N1—C5—C6—N2	2.6 (5)	C8—C16—C21—C22	−5.5 (6)
C4—C5—C6—N2	−177.1 (4)	Er1^ii—O2—C22—O1	−0.8 (7)
N1—C5—C6—C7	−175.2 (4)	Er1^ii—O2—C22—C21	179.6 (3)
C4—C5—C6—C7	5.2 (6)	C20—C21—C22—O1	−20.1 (5)
N2—C6—C7—C8	−3.0 (6)	C16—C21—C22—O1	159.4 (4)
C5—C6—C7—C8	174.7 (4)	C20—C21—C22—O2	159.6 (4)
C6—C7—C8—C9	4.5 (6)	C16—C21—C22—O2	−21.0 (6)
C6—C7—C8—C16	−164.8 (4)	Er1—O4—C23—O3	−5.9 (4)
C7—C8—C9—C10	−2.4 (6)	Er1—O4—C23—C24	171.0 (3)
C16—C8—C9—C10	166.9 (3)	Er1—O3—C23—O4	6.3 (4)
C6—N2—C10—C9	3.1 (5)	Er1—O3—C23—C24	−170.6 (3)
Er1^iv—N2—C10—C9	−151.0 (3)	O4—C23—C24—C25	171.7 (4)
C6—N2—C10—C11	−178.7 (3)	O3—C23—C24—C25	−11.3 (6)
Er1^iv—N2—C10—C11	27.3 (4)	O4—C23—C24—C29	−11.7 (6)
C8—C9—C10—N2	−1.4 (6)	O3—C23—C24—C29	165.2 (4)
C8—C9—C10—C11	−179.6 (4)	C29—C24—C25—C26	0.0 (7)
C15—N3—C11—C12	−3.5 (6)	C23—C24—C25—C26	176.5 (4)
Er1^iv—N3—C11—C12	150.8 (4)	C24—C25—C26—C27	−1.3 (7)
C15—N3—C11—C10	175.9 (4)	C25—C26—C27—C28	1.4 (7)
Er1^iv—N3—C11—C10	−29.9 (4)	C26—C27—C28—C29	−0.1 (6)
N2—C10—C11—N3	3.0 (5)	C26—C27—C28—C30	−178.7 (4)
C9—C10—C11—N3	−178.7 (4)	C27—C28—C29—C24	−1.3 (6)
N2—C10—C11—C12	−177.6 (4)	C30—C28—C29—C24	177.3 (4)
C9—C10—C11—C12	0.6 (7)	C25—C24—C29—C28	1.3 (6)
N3—C11—C12—C13	2.1 (8)	C23—C24—C29—C28	−175.2 (4)
C10—C11—C12—C13	−177.2 (5)	C27—C28—C30—O6	−175.1 (4)
C11—C12—C13—C14	0.5 (10)	C29—C28—C30—O6	6.3 (6)
C12—C13—C14—C15	−1.5 (10)	C27—C28—C30—O5	3.0 (6)
C11—N3—C15—C14	2.3 (7)	C29—C28—C30—O5	−175.6 (4)
Er1^iv—N3—C15—C14	−149.6 (4)

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

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
C14—H14···O6^vi	0.93	2.52	3.256 (6)	136
C1—H1···O6^vii	0.93	2.40	3.089 (6)	131

Symmetry codes: (vi) −x+1/2, y−1/2, −z+3/2; (vii) x+1/2, −y+1/2, z−3/2.

Poly[(µ₂-benzene-1,4-dicarboxylato)[µ₂-2-(2,2':6',2''-terpyridin-4'-yl)benzoato]dysprosium(III)] (nw2186_0m)

Crystal data

[Dy(C8H4O4)(C22H14N3O2)]	F(000) = 2664
Mr = 678.97	Dx = 1.773 Mg m^−3
Monoclinic, C2/c	Mo Kα radiation, λ = 0.71073 Å
a = 24.950 (3) Å	Cell parameters from 4165 reflections
b = 10.1942 (12) Å	θ = 2.4–26.1°
c = 20.145 (2) Å	µ = 2.99 mm^−1
β = 96.748 (2)°	T = 296 K
V = 5088.3 (10) Å^3	Block, organge
Z = 8	0.16 × 0.14 × 0.13 mm

Data collection

Bruker SMART APEXII CCD area detector diffractometer	4480 independent reflections
Radiation source: fine-focus sealed tube	3734 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.036
phi and ω scans	θmax = 25.1°, θmin = 2.0°
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	h = −29→22
Tmin = 0.625, Tmax = 0.679	k = −12→12
11341 measured reflections	l = −23→21

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)] = 0.031	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.081	H atoms treated by a mixture of independent and constrained refinement
S = 1.07	w = 1/[σ^2(Fo^2) + (0.0402P)^2] where P = (Fo^2 + 2Fc^2)/3
4480 reflections	(Δ/σ)max < 0.001
361 parameters	Δρmax = 0.99 e Å^−3
0 restraints	Δρmin = −0.54 e Å^−3

Special details

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

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

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

	x	y	z	Uiso*/Ueq
Dy1	0.346326 (8)	−0.13155 (2)	0.046337 (10)	0.02255 (9)
N1	0.42196 (15)	−0.2805 (4)	0.1020 (2)	0.0315 (9)
N2	0.44004 (14)	−0.0255 (3)	0.08079 (17)	0.0230 (8)
N3	0.35625 (15)	0.1151 (4)	0.01990 (19)	0.0283 (9)
O1	0.60385 (14)	0.1170 (3)	0.04778 (16)	0.0332 (8)
O2	0.63912 (16)	0.3113 (4)	0.03759 (17)	0.0457 (10)
O3	0.27443 (13)	−0.1041 (3)	−0.03407 (15)	0.0350 (8)
O4	0.20064 (13)	−0.1991 (3)	−0.08538 (15)	0.0316 (8)
O5	0.28035 (13)	0.0081 (4)	−0.39334 (16)	0.0385 (9)
O6	0.35506 (13)	0.0806 (3)	−0.33685 (15)	0.0334 (8)
C1	0.4142 (2)	−0.4092 (6)	0.1061 (3)	0.0495 (15)
H1	0.3812	−0.4434	0.0879	0.059*
C2	0.4527 (3)	−0.4947 (5)	0.1363 (3)	0.0539 (17)
H2	0.4452	−0.5839	0.1388	0.065*
C3	0.5017 (3)	−0.4466 (6)	0.1622 (3)	0.0610 (18)
H3	0.5285	−0.5021	0.1821	0.073*
C4	0.5105 (2)	−0.3140 (6)	0.1581 (3)	0.0515 (16)
H4	0.5437	−0.2787	0.1750	0.062*
C5	0.46993 (19)	−0.2325 (5)	0.1286 (2)	0.0305 (11)
C6	0.47777 (18)	−0.0881 (5)	0.1219 (2)	0.0265 (10)
C7	0.52295 (18)	−0.0242 (5)	0.1549 (2)	0.0293 (11)
H7	0.5468	−0.0691	0.1859	0.035*
C8	0.53145 (17)	0.1050 (5)	0.1412 (2)	0.0247 (10)
C9	0.49441 (18)	0.1678 (5)	0.0954 (2)	0.0280 (11)
H9	0.4999	0.2545	0.0836	0.034*
C10	0.44881 (18)	0.1005 (5)	0.0672 (2)	0.0257 (10)
C11	0.40508 (19)	0.1721 (5)	0.0248 (2)	0.0277 (11)
C12	0.4133 (2)	0.2912 (5)	−0.0039 (3)	0.0461 (15)
H12	0.4479	0.3260	−0.0016	0.055*
C13	0.3703 (3)	0.3593 (6)	−0.0360 (3)	0.0539 (17)
H13	0.3753	0.4407	−0.0553	0.065*
C14	0.3199 (2)	0.3046 (6)	−0.0392 (3)	0.0464 (14)
H14	0.2898	0.3488	−0.0598	0.056*
C15	0.3149 (2)	0.1841 (5)	−0.0114 (3)	0.0378 (12)
H15	0.2806	0.1472	−0.0142	0.045*
C16	0.57650 (18)	0.1818 (5)	0.1778 (2)	0.0246 (10)
C17	0.58073 (19)	0.1868 (5)	0.2477 (2)	0.0338 (12)
H17	0.5568	0.1391	0.2703	0.041*
C18	0.6205 (2)	0.2624 (5)	0.2834 (2)	0.0370 (12)
H18	0.6239	0.2636	0.3299	0.044*
C19	0.6548 (2)	0.3355 (5)	0.2494 (3)	0.0406 (13)
H19	0.6805	0.3890	0.2731	0.049*
C20	0.6515 (2)	0.3301 (5)	0.1807 (2)	0.0326 (12)
H20	0.6754	0.3790	0.1586	0.039*
C21	0.61302 (18)	0.2531 (4)	0.1444 (2)	0.0246 (10)
C22	0.61791 (18)	0.2278 (5)	0.0715 (2)	0.0298 (11)
C23	0.24330 (18)	−0.1341 (4)	−0.0852 (2)	0.0243 (10)
C24	0.25762 (18)	−0.0867 (5)	−0.1518 (2)	0.0253 (10)
C25	0.30001 (19)	0.0003 (5)	−0.1542 (2)	0.0306 (11)
H25	0.3180	0.0336	−0.1148	0.037*
C26	0.31566 (18)	0.0376 (5)	−0.2148 (2)	0.0286 (11)
H26	0.3444	0.0954	−0.2160	0.034*
C27	0.28887 (18)	−0.0107 (4)	−0.2739 (2)	0.0246 (10)
C28	0.24571 (19)	−0.0952 (5)	−0.2722 (2)	0.0286 (11)
H28	0.2273	−0.1268	−0.3118	0.034*
C29	0.22991 (19)	−0.1328 (4)	−0.2115 (2)	0.0275 (11)
H29	0.2007	−0.1891	−0.2104	0.033*
C30	0.30904 (19)	0.0276 (5)	−0.3391 (2)	0.0278 (11)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Dy1	0.02311 (13)	0.02965 (15)	0.01602 (13)	−0.00540 (9)	0.00712 (9)	−0.00222 (9)
N1	0.031 (2)	0.025 (2)	0.040 (2)	−0.0024 (18)	0.0106 (19)	−0.0066 (18)
N2	0.025 (2)	0.025 (2)	0.020 (2)	−0.0018 (16)	0.0055 (16)	−0.0005 (16)
N3	0.028 (2)	0.032 (2)	0.025 (2)	0.0046 (18)	0.0040 (17)	−0.0002 (17)
O1	0.0375 (19)	0.036 (2)	0.0279 (19)	−0.0092 (16)	0.0115 (15)	−0.0100 (16)
O2	0.066 (3)	0.040 (2)	0.035 (2)	−0.012 (2)	0.0223 (19)	−0.0012 (18)
O3	0.0325 (19)	0.056 (2)	0.0162 (17)	−0.0112 (16)	0.0006 (14)	0.0047 (16)
O4	0.0306 (18)	0.040 (2)	0.0247 (18)	−0.0121 (16)	0.0077 (15)	0.0055 (15)
O5	0.040 (2)	0.058 (2)	0.0175 (18)	−0.0091 (18)	0.0041 (15)	0.0012 (16)
O6	0.0279 (18)	0.050 (2)	0.0235 (18)	−0.0010 (16)	0.0069 (14)	0.0105 (16)
C1	0.047 (3)	0.038 (3)	0.065 (4)	−0.010 (3)	0.015 (3)	−0.003 (3)
C2	0.059 (4)	0.022 (3)	0.084 (5)	0.003 (3)	0.024 (4)	0.007 (3)
C3	0.061 (4)	0.036 (4)	0.082 (5)	0.006 (3)	−0.006 (4)	0.011 (3)
C4	0.046 (4)	0.039 (3)	0.066 (4)	−0.003 (3)	−0.007 (3)	0.006 (3)
C5	0.038 (3)	0.025 (3)	0.030 (3)	0.000 (2)	0.007 (2)	0.001 (2)
C6	0.025 (2)	0.028 (3)	0.028 (3)	0.000 (2)	0.009 (2)	0.001 (2)
C7	0.024 (2)	0.034 (3)	0.029 (3)	0.002 (2)	0.001 (2)	0.002 (2)
C8	0.019 (2)	0.034 (3)	0.023 (2)	−0.004 (2)	0.0104 (19)	−0.007 (2)
C9	0.026 (3)	0.028 (3)	0.031 (3)	−0.003 (2)	0.008 (2)	0.001 (2)
C10	0.025 (2)	0.032 (3)	0.021 (2)	−0.003 (2)	0.0078 (19)	−0.001 (2)
C11	0.029 (3)	0.030 (3)	0.023 (3)	0.001 (2)	0.003 (2)	−0.002 (2)
C12	0.047 (3)	0.035 (3)	0.053 (4)	−0.014 (3)	−0.009 (3)	0.009 (3)
C13	0.065 (4)	0.039 (4)	0.054 (4)	0.000 (3)	−0.010 (3)	0.016 (3)
C14	0.053 (4)	0.045 (4)	0.039 (3)	0.015 (3)	−0.004 (3)	0.002 (3)
C15	0.035 (3)	0.045 (3)	0.032 (3)	0.004 (2)	−0.001 (2)	−0.004 (2)
C16	0.025 (2)	0.026 (2)	0.024 (2)	0.000 (2)	0.006 (2)	−0.004 (2)
C17	0.029 (3)	0.049 (3)	0.025 (3)	0.000 (2)	0.011 (2)	−0.003 (2)
C18	0.041 (3)	0.046 (3)	0.023 (3)	0.000 (3)	0.001 (2)	−0.009 (2)
C19	0.044 (3)	0.040 (3)	0.035 (3)	−0.009 (3)	−0.004 (3)	−0.018 (2)
C20	0.031 (3)	0.035 (3)	0.032 (3)	−0.013 (2)	0.008 (2)	−0.002 (2)
C21	0.027 (2)	0.025 (3)	0.023 (2)	0.000 (2)	0.007 (2)	−0.003 (2)
C22	0.027 (3)	0.036 (3)	0.027 (3)	−0.002 (2)	0.007 (2)	0.002 (2)
C23	0.023 (2)	0.032 (3)	0.018 (2)	0.001 (2)	0.0049 (19)	0.001 (2)
C24	0.025 (2)	0.033 (3)	0.018 (2)	−0.004 (2)	0.0042 (19)	0.0034 (19)
C25	0.033 (3)	0.039 (3)	0.019 (2)	−0.007 (2)	0.001 (2)	0.004 (2)
C26	0.026 (3)	0.037 (3)	0.025 (3)	−0.008 (2)	0.009 (2)	0.004 (2)
C27	0.028 (2)	0.030 (3)	0.017 (2)	0.004 (2)	0.0067 (19)	0.0033 (19)
C28	0.032 (3)	0.036 (3)	0.017 (2)	−0.003 (2)	0.001 (2)	0.002 (2)
C29	0.028 (2)	0.032 (3)	0.023 (2)	−0.007 (2)	0.004 (2)	−0.002 (2)
C30	0.030 (3)	0.033 (3)	0.021 (3)	0.004 (2)	0.009 (2)	0.005 (2)

Geometric parameters (Å, º)

Dy1—O4^i	2.278 (3)	C7—H7	0.9300
Dy1—O3	2.288 (3)	C8—C9	1.384 (7)
Dy1—O1^ii	2.391 (3)	C8—C16	1.492 (6)
Dy1—O6^iii	2.395 (3)	C9—C10	1.392 (6)
Dy1—O5^iii	2.498 (3)	C9—H9	0.9300
Dy1—O2^ii	2.548 (4)	C10—C11	1.495 (7)
Dy1—N1	2.574 (4)	C11—C12	1.370 (7)
Dy1—N3	2.588 (4)	C12—C13	1.375 (8)
Dy1—N2	2.595 (4)	C12—H12	0.9300
Dy1—C30^iii	2.795 (4)	C13—C14	1.370 (8)
Dy1—C22^ii	2.810 (5)	C13—H13	0.9300
N1—C1	1.330 (7)	C14—C15	1.362 (8)
N1—C5	1.345 (6)	C14—H14	0.9300
N2—C10	1.337 (6)	C15—H15	0.9300
N2—C6	1.340 (6)	C16—C21	1.398 (6)
N3—C15	1.342 (6)	C16—C17	1.399 (6)
N3—C11	1.343 (6)	C17—C18	1.389 (7)
O1—C22	1.260 (6)	C17—H17	0.9300
O1—Dy1^ii	2.391 (3)	C18—C19	1.376 (7)
O2—C22	1.248 (6)	C18—H18	0.9300
O2—Dy1^ii	2.548 (4)	C19—C20	1.378 (7)
O3—C23	1.253 (5)	C19—H19	0.9300
O4—C23	1.253 (5)	C20—C21	1.382 (6)
O4—Dy1^i	2.278 (3)	C20—H20	0.9300
O5—C30	1.249 (5)	C21—C22	1.509 (6)
O5—Dy1^iv	2.498 (3)	C22—Dy1^ii	2.810 (5)
O6—C30	1.265 (5)	C23—C24	1.508 (6)
O6—Dy1^iv	2.395 (3)	C24—C25	1.385 (6)
C1—C2	1.383 (8)	C24—C29	1.396 (6)
C1—H1	0.9300	C25—C26	1.377 (6)
C2—C3	1.364 (8)	C25—H25	0.9300
C2—H2	0.9300	C26—C27	1.386 (6)
C3—C4	1.374 (8)	C26—H26	0.9300
C3—H3	0.9300	C27—C28	1.383 (6)
C4—C5	1.387 (7)	C27—C30	1.513 (6)
C4—H4	0.9300	C28—C29	1.383 (6)
C5—C6	1.493 (7)	C28—H28	0.9300
C6—C7	1.401 (6)	C29—H29	0.9300
C7—C8	1.368 (6)	C30—Dy1^iv	2.795 (4)
O4^i—Dy1—O3	86.84 (11)	N1—C5—C6	116.2 (4)
O4^i—Dy1—O1^ii	131.09 (11)	C4—C5—C6	122.2 (5)
O3—Dy1—O1^ii	82.44 (11)	N2—C6—C7	122.7 (4)
O4^i—Dy1—O6^iii	79.42 (11)	N2—C6—C5	115.8 (4)
O3—Dy1—O6^iii	129.96 (11)	C7—C6—C5	121.4 (4)
O1^ii—Dy1—O6^iii	140.36 (11)	C8—C7—C6	119.1 (4)
O4^i—Dy1—O5^iii	79.55 (12)	C8—C7—H7	120.4
O3—Dy1—O5^iii	77.07 (11)	C6—C7—H7	120.4
O1^ii—Dy1—O5^iii	142.03 (11)	C7—C8—C9	118.3 (4)
O6^iii—Dy1—O5^iii	53.25 (11)	C7—C8—C16	122.1 (4)
O4^i—Dy1—O2^ii	78.65 (12)	C9—C8—C16	119.5 (4)
O3—Dy1—O2^ii	77.25 (13)	C8—C9—C10	119.6 (4)
O1^ii—Dy1—O2^ii	52.44 (11)	C8—C9—H9	120.2
O6^iii—Dy1—O2^ii	143.56 (12)	C10—C9—H9	120.2
O5^iii—Dy1—O2^ii	146.98 (12)	N2—C10—C9	122.4 (4)
O4^i—Dy1—N1	77.47 (12)	N2—C10—C11	117.4 (4)
O3—Dy1—N1	148.64 (13)	C9—C10—C11	120.0 (4)
O1^ii—Dy1—N1	87.65 (12)	N3—C11—C12	122.1 (5)
O6^iii—Dy1—N1	73.91 (12)	N3—C11—C10	115.2 (4)
O5^iii—Dy1—N1	125.21 (12)	C12—C11—C10	122.6 (4)
O2^ii—Dy1—N1	73.16 (13)	C11—C12—C13	119.9 (5)
O4^i—Dy1—N3	150.80 (12)	C11—C12—H12	120.0
O3—Dy1—N3	79.72 (12)	C13—C12—H12	120.0
O1^ii—Dy1—N3	72.86 (11)	C14—C13—C12	118.6 (5)
O6^iii—Dy1—N3	89.51 (12)	C14—C13—H13	120.7
O5^iii—Dy1—N3	72.26 (12)	C12—C13—H13	120.7
O2^ii—Dy1—N3	122.52 (12)	C15—C14—C13	118.3 (5)
N1—Dy1—N3	125.44 (12)	C15—C14—H14	120.8
O4^i—Dy1—N2	135.00 (11)	C13—C14—H14	120.8
O3—Dy1—N2	138.16 (11)	N3—C15—C14	124.3 (5)
O1^ii—Dy1—N2	69.53 (11)	N3—C15—H15	117.8
O6^iii—Dy1—N2	70.84 (11)	C14—C15—H15	117.8
O5^iii—Dy1—N2	106.54 (11)	C21—C16—C17	119.3 (4)
O2^ii—Dy1—N2	106.42 (11)	C21—C16—C8	122.0 (4)
N1—Dy1—N2	62.48 (12)	C17—C16—C8	118.6 (4)
N3—Dy1—N2	62.97 (12)	C18—C17—C16	120.4 (5)
O4^i—Dy1—C30^iii	76.58 (13)	C18—C17—H17	119.8
O3—Dy1—C30^iii	103.21 (13)	C16—C17—H17	119.8
O1^ii—Dy1—C30^iii	152.30 (12)	C19—C18—C17	119.3 (5)
O6^iii—Dy1—C30^iii	26.81 (12)	C19—C18—H18	120.3
O5^iii—Dy1—C30^iii	26.54 (12)	C17—C18—H18	120.3
O2^ii—Dy1—C30^iii	155.15 (12)	C18—C19—C20	120.8 (5)
N1—Dy1—C30^iii	99.34 (13)	C18—C19—H19	119.6
N3—Dy1—C30^iii	81.41 (13)	C20—C19—H19	119.6
N2—Dy1—C30^iii	89.89 (12)	C19—C20—C21	120.7 (5)
O4^i—Dy1—C22^ii	104.74 (13)	C19—C20—H20	119.7
O3—Dy1—C22^ii	75.22 (13)	C21—C20—H20	119.7
O1^ii—Dy1—C22^ii	26.51 (12)	C20—C21—C16	119.4 (4)
O6^iii—Dy1—C22^ii	154.81 (12)	C20—C21—C22	118.8 (4)
O5^iii—Dy1—C22^ii	151.63 (12)	C16—C21—C22	120.8 (4)
O2^ii—Dy1—C22^ii	26.36 (12)	O2—C22—O1	121.4 (4)
N1—Dy1—C22^ii	82.68 (13)	O2—C22—C21	120.3 (4)
N3—Dy1—C22^ii	96.77 (13)	O1—C22—C21	118.1 (4)
N2—Dy1—C22^ii	90.33 (12)	O2—C22—Dy1^ii	65.0 (3)
C30^iii—Dy1—C22^ii	177.82 (14)	O1—C22—Dy1^ii	57.9 (2)
C1—N1—C5	117.6 (4)	C21—C22—Dy1^ii	162.1 (3)
C1—N1—Dy1	120.3 (3)	O3—C23—O4	125.1 (4)
C5—N1—Dy1	122.1 (3)	O3—C23—C24	117.7 (4)
C10—N2—C6	117.7 (4)	O4—C23—C24	117.2 (4)
C10—N2—Dy1	120.6 (3)	C25—C24—C29	119.3 (4)
C6—N2—Dy1	120.8 (3)	C25—C24—C23	119.8 (4)
C15—N3—C11	116.6 (4)	C29—C24—C23	120.9 (4)
C15—N3—Dy1	121.2 (3)	C26—C25—C24	120.3 (4)
C11—N3—Dy1	120.9 (3)	C26—C25—H25	119.8
C22—O1—Dy1^ii	95.6 (3)	C24—C25—H25	119.8
C22—O2—Dy1^ii	88.6 (3)	C25—C26—C27	120.3 (4)
C23—O3—Dy1	155.6 (3)	C25—C26—H26	119.8
C23—O4—Dy1^i	150.5 (3)	C27—C26—H26	119.8
C30—O5—Dy1^iv	90.1 (3)	C28—C27—C26	119.9 (4)
C30—O6—Dy1^iv	94.5 (3)	C28—C27—C30	121.4 (4)
N1—C1—C2	123.4 (5)	C26—C27—C30	118.6 (4)
N1—C1—H1	118.3	C27—C28—C29	119.9 (4)
C2—C1—H1	118.3	C27—C28—H28	120.1
C3—C2—C1	119.1 (5)	C29—C28—H28	120.1
C3—C2—H2	120.5	C28—C29—C24	120.3 (4)
C1—C2—H2	120.5	C28—C29—H29	119.9
C2—C3—C4	118.3 (6)	C24—C29—H29	119.9
C2—C3—H3	120.9	O5—C30—O6	121.6 (4)
C4—C3—H3	120.9	O5—C30—C27	120.2 (4)
C3—C4—C5	120.1 (5)	O6—C30—C27	118.1 (4)
C3—C4—H4	119.9	O5—C30—Dy1^iv	63.3 (2)
C5—C4—H4	119.9	O6—C30—Dy1^iv	58.6 (2)
N1—C5—C4	121.5 (5)	C27—C30—Dy1^iv	172.6 (3)
O4^i—Dy1—N1—C1	28.0 (4)	N1—C5—C6—N2	−10.5 (6)
O3—Dy1—N1—C1	−33.8 (5)	C4—C5—C6—N2	166.7 (5)
O1^ii—Dy1—N1—C1	−105.1 (4)	N1—C5—C6—C7	171.6 (4)
O6^iii—Dy1—N1—C1	110.4 (4)	C4—C5—C6—C7	−11.3 (7)
O5^iii—Dy1—N1—C1	95.4 (4)	N2—C6—C7—C8	−5.2 (7)
O2^ii—Dy1—N1—C1	−53.8 (4)	C5—C6—C7—C8	172.6 (4)
N3—Dy1—N1—C1	−172.1 (4)	C6—C7—C8—C9	0.8 (7)
N2—Dy1—N1—C1	−173.2 (4)	C6—C7—C8—C16	175.7 (4)
C30^iii—Dy1—N1—C1	101.8 (4)	C7—C8—C9—C10	2.8 (7)
C22^ii—Dy1—N1—C1	−79.0 (4)	C16—C8—C9—C10	−172.3 (4)
O4^i—Dy1—N1—C5	−150.9 (4)	C6—N2—C10—C9	−1.8 (6)
O3—Dy1—N1—C5	147.3 (3)	Dy1—N2—C10—C9	167.5 (3)
O1^ii—Dy1—N1—C5	76.0 (4)	C6—N2—C10—C11	−176.3 (4)
O6^iii—Dy1—N1—C5	−68.5 (4)	Dy1—N2—C10—C11	−7.0 (5)
O5^iii—Dy1—N1—C5	−83.5 (4)	C8—C9—C10—N2	−2.4 (7)
O2^ii—Dy1—N1—C5	127.3 (4)	C8—C9—C10—C11	171.9 (4)
N3—Dy1—N1—C5	9.0 (4)	C15—N3—C11—C12	−3.7 (7)
N2—Dy1—N1—C5	7.9 (3)	Dy1—N3—C11—C12	163.6 (4)
C30^iii—Dy1—N1—C5	−77.1 (4)	C15—N3—C11—C10	172.6 (4)
C22^ii—Dy1—N1—C5	102.1 (4)	Dy1—N3—C11—C10	−20.1 (5)
O4^i—Dy1—N2—C10	−153.0 (3)	N2—C10—C11—N3	17.6 (6)
O3—Dy1—N2—C10	27.6 (4)	C9—C10—C11—N3	−157.0 (4)
O1^ii—Dy1—N2—C10	78.8 (3)	N2—C10—C11—C12	−166.1 (5)
O6^iii—Dy1—N2—C10	−101.5 (3)	C9—C10—C11—C12	19.3 (7)
O5^iii—Dy1—N2—C10	−61.3 (3)	N3—C11—C12—C13	3.3 (8)
O2^ii—Dy1—N2—C10	116.7 (3)	C10—C11—C12—C13	−172.7 (5)
N1—Dy1—N2—C10	177.1 (4)	C11—C12—C13—C14	−0.7 (9)
N3—Dy1—N2—C10	−1.9 (3)	C12—C13—C14—C15	−1.3 (9)
C30^iii—Dy1—N2—C10	−82.3 (3)	C11—N3—C15—C14	1.6 (7)
C22^ii—Dy1—N2—C10	95.6 (3)	Dy1—N3—C15—C14	−165.7 (4)
O4^i—Dy1—N2—C6	15.9 (4)	C13—C14—C15—N3	0.8 (9)
O3—Dy1—N2—C6	−163.4 (3)	C7—C8—C16—C21	127.9 (5)
O1^ii—Dy1—N2—C6	−112.3 (3)	C9—C8—C16—C21	−57.2 (6)
O6^iii—Dy1—N2—C6	67.4 (3)	C7—C8—C16—C17	−54.8 (6)
O5^iii—Dy1—N2—C6	107.6 (3)	C9—C8—C16—C17	120.1 (5)
O2^ii—Dy1—N2—C6	−74.3 (3)	C21—C16—C17—C18	0.5 (7)
N1—Dy1—N2—C6	−14.0 (3)	C8—C16—C17—C18	−176.8 (4)
N3—Dy1—N2—C6	167.0 (4)	C16—C17—C18—C19	1.8 (8)
C30^iii—Dy1—N2—C6	86.6 (3)	C17—C18—C19—C20	−2.6 (8)
C22^ii—Dy1—N2—C6	−95.5 (3)	C18—C19—C20—C21	1.1 (8)
O4^i—Dy1—N3—C15	−45.6 (5)	C19—C20—C21—C16	1.2 (7)
O3—Dy1—N3—C15	18.3 (4)	C19—C20—C21—C22	−167.5 (5)
O1^ii—Dy1—N3—C15	103.5 (4)	C17—C16—C21—C20	−2.0 (7)
O6^iii—Dy1—N3—C15	−112.5 (4)	C8—C16—C21—C20	175.3 (4)
O5^iii—Dy1—N3—C15	−61.3 (4)	C17—C16—C21—C22	166.4 (4)
O2^ii—Dy1—N3—C15	85.9 (4)	C8—C16—C21—C22	−16.3 (7)
N1—Dy1—N3—C15	177.7 (3)	Dy1^ii—O2—C22—O1	−13.9 (5)
N2—Dy1—N3—C15	178.8 (4)	Dy1^ii—O2—C22—C21	160.6 (4)
C30^iii—Dy1—N3—C15	−86.9 (4)	Dy1^ii—O1—C22—O2	14.9 (5)
C22^ii—Dy1—N3—C15	91.9 (4)	Dy1^ii—O1—C22—C21	−159.8 (4)
O4^i—Dy1—N3—C11	147.6 (3)	C20—C21—C22—O2	−30.3 (7)
O3—Dy1—N3—C11	−148.4 (4)	C16—C21—C22—O2	161.2 (5)
O1^ii—Dy1—N3—C11	−63.2 (3)	C20—C21—C22—O1	144.4 (5)
O6^iii—Dy1—N3—C11	80.7 (3)	C16—C21—C22—O1	−24.1 (7)
O5^iii—Dy1—N3—C11	132.0 (4)	C20—C21—C22—Dy1^ii	72.3 (12)
O2^ii—Dy1—N3—C11	−80.9 (4)	C16—C21—C22—Dy1^ii	−96.2 (11)
N1—Dy1—N3—C11	11.0 (4)	Dy1—O3—C23—O4	91.4 (8)
N2—Dy1—N3—C11	12.1 (3)	Dy1—O3—C23—C24	−89.7 (8)
C30^iii—Dy1—N3—C11	106.4 (4)	Dy1^i—O4—C23—O3	−40.6 (9)
C22^ii—Dy1—N3—C11	−74.8 (3)	Dy1^i—O4—C23—C24	140.5 (5)
O4^i—Dy1—O3—C23	−69.4 (7)	O3—C23—C24—C25	−7.9 (7)
O1^ii—Dy1—O3—C23	62.8 (7)	O4—C23—C24—C25	171.2 (4)
O6^iii—Dy1—O3—C23	−142.8 (7)	O3—C23—C24—C29	169.9 (4)
O5^iii—Dy1—O3—C23	−149.4 (7)	O4—C23—C24—C29	−11.1 (7)
O2^ii—Dy1—O3—C23	9.7 (7)	C29—C24—C25—C26	−2.0 (7)
N1—Dy1—O3—C23	−9.9 (8)	C23—C24—C25—C26	175.8 (4)
N3—Dy1—O3—C23	136.6 (7)	C24—C25—C26—C27	0.5 (8)
N2—Dy1—O3—C23	110.2 (7)	C25—C26—C27—C28	0.9 (7)
C30^iii—Dy1—O3—C23	−144.8 (7)	C25—C26—C27—C30	−177.1 (4)
C22^ii—Dy1—O3—C23	36.8 (7)	C26—C27—C28—C29	−0.9 (7)
C5—N1—C1—C2	0.0 (8)	C30—C27—C28—C29	177.1 (4)
Dy1—N1—C1—C2	−178.9 (5)	C27—C28—C29—C24	−0.6 (7)
N1—C1—C2—C3	−1.3 (10)	C25—C24—C29—C28	2.0 (7)
C1—C2—C3—C4	0.9 (10)	C23—C24—C29—C28	−175.8 (4)
C2—C3—C4—C5	0.6 (10)	Dy1^iv—O5—C30—O6	−6.6 (5)
C1—N1—C5—C4	1.5 (7)	Dy1^iv—O5—C30—C27	172.6 (4)
Dy1—N1—C5—C4	−179.5 (4)	Dy1^iv—O6—C30—O5	6.9 (5)
C1—N1—C5—C6	178.7 (4)	Dy1^iv—O6—C30—C27	−172.3 (4)
Dy1—N1—C5—C6	−2.3 (6)	C28—C27—C30—O5	16.1 (7)
C3—C4—C5—N1	−1.9 (9)	C26—C27—C30—O5	−165.9 (4)
C3—C4—C5—C6	−178.9 (5)	C28—C27—C30—O6	−164.6 (4)
C10—N2—C6—C7	5.6 (6)	C26—C27—C30—O6	13.4 (7)
Dy1—N2—C6—C7	−163.6 (3)	C28—C27—C30—Dy1^iv	133 (2)
C10—N2—C6—C5	−172.3 (4)	C26—C27—C30—Dy1^iv	−49 (3)
Dy1—N2—C6—C5	18.5 (5)

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

Poly[(µ₂-benzene-1,4-dicarboxylato)[µ₂-2-(2,2':6',2''-terpyridin-4'-yl)benzoato]holmium(III)] (nw2190_0m)

Crystal data

[Ho(C8H4O4)(C22H14N3O2)]	F(000) = 2672
Mr = 681.40	Dx = 1.780 Mg m^−3
Monoclinic, C2/c	Mo Kα radiation, λ = 0.71073 Å
a = 24.914 (5) Å	Cell parameters from 2198 reflections
b = 10.208 (2) Å	θ = 2.2–22.6°
c = 20.132 (4) Å	µ = 3.16 mm^−1
β = 96.640 (3)°	T = 296 K
V = 5085.4 (17) Å^3	Block, organge
Z = 8	0.16 × 0.13 × 0.12 mm

Data collection

Bruker SMART APEXII CCD area detector diffractometer	4488 independent reflections
Radiation source: fine-focus sealed tube	3316 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.060
phi and ω scans	θmax = 25.1°, θmin = 2.0°
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	h = −29→23
Tmin = 0.618, Tmax = 0.683	k = −12→9
12219 measured reflections	l = −19→23

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)] = 0.042	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.089	H atoms treated by a mixture of independent and constrained refinement
S = 1.03	w = 1/[σ^2(Fo^2) + (0.032P)^2] where P = (Fo^2 + 2Fc^2)/3
4488 reflections	(Δ/σ)max = 0.001
361 parameters	Δρmax = 1.01 e Å^−3
0 restraints	Δρmin = −1.93 e Å^−3

Special details

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

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

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

	x	y	z	Uiso*/Ueq
Ho1	0.346236 (12)	1.13150 (3)	0.046287 (13)	0.02393 (11)
N1	0.4214 (2)	1.2798 (6)	0.1019 (3)	0.0336 (14)
N2	0.4396 (2)	1.0256 (5)	0.0807 (2)	0.0236 (12)
N3	0.3559 (2)	0.8878 (6)	0.0197 (2)	0.0268 (13)
O1	0.60375 (17)	0.8830 (5)	0.0474 (2)	0.0358 (12)
O2	0.6398 (2)	0.6884 (5)	0.0378 (2)	0.0469 (14)
O3	0.27469 (18)	1.1039 (5)	−0.03402 (19)	0.0346 (12)
O4	0.20079 (18)	1.2000 (5)	−0.0845 (2)	0.0326 (12)
O5	0.35539 (18)	0.9187 (5)	−0.3371 (2)	0.0347 (12)
O6	0.28010 (18)	0.9916 (5)	−0.3938 (2)	0.0376 (13)
C1	0.4138 (3)	1.4071 (7)	0.1059 (4)	0.046 (2)
H1	0.3805	1.4403	0.0878	0.055*
C2	0.4520 (3)	1.4957 (8)	0.1350 (4)	0.052 (2)
H2	0.4447	1.5850	0.1360	0.062*
C3	0.5005 (4)	1.4462 (9)	0.1621 (4)	0.061 (3)
H3	0.5270	1.5016	0.1826	0.073*
C4	0.5096 (3)	1.3152 (8)	0.1589 (4)	0.048 (2)
H4	0.5426	1.2803	0.1771	0.057*
C5	0.4695 (3)	1.2335 (7)	0.1284 (3)	0.0301 (17)
C6	0.4774 (2)	1.0898 (7)	0.1222 (3)	0.0256 (15)
C7	0.5223 (2)	1.0248 (7)	0.1549 (3)	0.0265 (16)
H7	0.5462	1.0695	0.1858	0.032*
C8	0.5313 (2)	0.8952 (7)	0.1415 (3)	0.0246 (15)
C9	0.4942 (3)	0.8324 (7)	0.0950 (3)	0.0290 (16)
H9	0.5000	0.7461	0.0827	0.035*
C10	0.4486 (2)	0.8995 (6)	0.0671 (3)	0.0238 (15)
C11	0.4048 (3)	0.8286 (7)	0.0250 (3)	0.0289 (17)
C12	0.4130 (3)	0.7100 (8)	−0.0046 (4)	0.047 (2)
H12	0.4478	0.6766	−0.0033	0.056*
C13	0.3693 (4)	0.6391 (9)	−0.0367 (4)	0.055 (2)
H13	0.3739	0.5569	−0.0551	0.066*
C14	0.3194 (3)	0.6971 (8)	−0.0396 (3)	0.044 (2)
H14	0.2890	0.6543	−0.0603	0.053*
C15	0.3145 (3)	0.8185 (8)	−0.0117 (3)	0.0371 (18)
H15	0.2802	0.8555	−0.0146	0.045*
C16	0.5760 (3)	0.8186 (7)	0.1784 (3)	0.0281 (16)
C17	0.5804 (3)	0.8138 (7)	0.2474 (3)	0.0343 (18)
H17	0.5566	0.8615	0.2704	0.041*
C18	0.6205 (3)	0.7376 (8)	0.2827 (3)	0.041 (2)
H18	0.6240	0.7363	0.3292	0.050*
C19	0.6546 (3)	0.6649 (7)	0.2491 (3)	0.0389 (19)
H19	0.6805	0.6122	0.2730	0.047*
C20	0.6510 (3)	0.6688 (7)	0.1803 (3)	0.0358 (18)
H20	0.6744	0.6186	0.1579	0.043*
C21	0.6129 (3)	0.7469 (7)	0.1448 (3)	0.0278 (16)
C22	0.6175 (3)	0.7720 (8)	0.0706 (3)	0.0323 (17)
C23	0.2436 (2)	1.1334 (7)	−0.0848 (3)	0.0268 (15)
C24	0.2577 (2)	1.0868 (6)	−0.1514 (3)	0.0232 (15)
C25	0.3006 (3)	1.0010 (7)	−0.1539 (3)	0.0304 (17)
H25	0.3192	0.9691	−0.1145	0.036*
C26	0.3155 (3)	0.9630 (7)	−0.2152 (3)	0.0318 (17)
H26	0.3440	0.9049	−0.2167	0.038*
C27	0.2885 (3)	1.0101 (7)	−0.2745 (3)	0.0252 (15)
C28	0.2457 (3)	1.0946 (7)	−0.2716 (3)	0.0322 (18)
H28	0.2273	1.1267	−0.3110	0.039*
C29	0.2298 (3)	1.1322 (7)	−0.2109 (3)	0.0282 (15)
H29	0.2005	1.1880	−0.2098	0.034*
C30	0.3086 (3)	0.9722 (7)	−0.3395 (3)	0.0287 (17)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Ho1	0.02271 (17)	0.03271 (19)	0.01793 (15)	0.00539 (16)	0.00904 (11)	0.00194 (16)
N1	0.031 (3)	0.030 (4)	0.041 (3)	0.004 (3)	0.011 (3)	−0.002 (3)
N2	0.021 (3)	0.030 (4)	0.023 (3)	0.004 (2)	0.013 (2)	0.000 (3)
N3	0.025 (3)	0.032 (4)	0.025 (3)	−0.004 (3)	0.009 (2)	0.006 (3)
O1	0.034 (3)	0.047 (4)	0.028 (2)	0.013 (3)	0.013 (2)	0.007 (2)
O2	0.059 (4)	0.049 (4)	0.036 (3)	0.013 (3)	0.019 (3)	−0.003 (3)
O3	0.038 (3)	0.046 (4)	0.020 (2)	0.015 (2)	0.003 (2)	−0.003 (2)
O4	0.029 (3)	0.047 (3)	0.023 (2)	0.013 (2)	0.008 (2)	−0.010 (2)
O5	0.031 (3)	0.051 (4)	0.023 (2)	−0.002 (2)	0.010 (2)	−0.010 (2)
O6	0.039 (3)	0.061 (4)	0.014 (2)	0.013 (3)	0.005 (2)	−0.001 (2)
C1	0.044 (5)	0.029 (5)	0.069 (5)	0.006 (4)	0.024 (4)	0.006 (4)
C2	0.050 (5)	0.029 (5)	0.080 (6)	−0.001 (4)	0.020 (5)	0.000 (4)
C3	0.072 (7)	0.039 (6)	0.070 (6)	−0.012 (5)	−0.001 (5)	−0.008 (5)
C4	0.037 (5)	0.037 (5)	0.069 (6)	0.006 (4)	0.000 (4)	−0.002 (4)
C5	0.031 (4)	0.028 (4)	0.033 (4)	0.001 (3)	0.013 (3)	0.002 (3)
C6	0.023 (4)	0.029 (4)	0.026 (3)	−0.001 (3)	0.008 (3)	−0.006 (3)
C7	0.021 (4)	0.035 (5)	0.023 (3)	−0.006 (3)	0.003 (3)	−0.001 (3)
C8	0.020 (3)	0.033 (5)	0.023 (3)	0.002 (3)	0.011 (3)	0.002 (3)
C9	0.030 (4)	0.023 (4)	0.037 (4)	0.001 (3)	0.018 (3)	0.001 (3)
C10	0.024 (3)	0.026 (4)	0.023 (3)	0.004 (3)	0.010 (3)	0.001 (3)
C11	0.036 (4)	0.028 (4)	0.023 (3)	0.001 (3)	0.003 (3)	0.001 (3)
C12	0.047 (5)	0.051 (6)	0.041 (4)	0.001 (4)	0.001 (4)	−0.008 (4)
C13	0.071 (6)	0.037 (5)	0.053 (5)	−0.002 (5)	−0.009 (4)	−0.017 (4)
C14	0.047 (5)	0.047 (6)	0.036 (4)	−0.012 (4)	−0.001 (4)	−0.002 (4)
C15	0.038 (4)	0.042 (5)	0.032 (4)	−0.005 (4)	0.006 (3)	0.000 (4)
C16	0.027 (4)	0.032 (4)	0.027 (3)	−0.003 (3)	0.009 (3)	0.003 (3)
C17	0.030 (4)	0.048 (5)	0.028 (4)	0.008 (3)	0.015 (3)	0.004 (3)
C18	0.041 (4)	0.058 (6)	0.024 (4)	−0.003 (4)	−0.001 (3)	0.010 (4)
C19	0.041 (4)	0.043 (5)	0.032 (4)	0.011 (4)	−0.001 (3)	0.010 (4)
C20	0.028 (4)	0.038 (5)	0.044 (4)	0.011 (3)	0.014 (3)	0.011 (4)
C21	0.031 (4)	0.029 (4)	0.024 (3)	−0.003 (3)	0.006 (3)	0.003 (3)
C22	0.024 (4)	0.041 (5)	0.032 (4)	0.009 (3)	0.007 (3)	0.001 (4)
C23	0.028 (4)	0.032 (4)	0.022 (3)	−0.004 (3)	0.009 (3)	−0.003 (3)
C24	0.021 (3)	0.028 (4)	0.021 (3)	0.002 (3)	0.005 (3)	−0.005 (3)
C25	0.035 (4)	0.037 (5)	0.020 (3)	0.003 (3)	0.007 (3)	−0.003 (3)
C26	0.029 (4)	0.041 (5)	0.027 (4)	0.004 (3)	0.009 (3)	−0.006 (3)
C27	0.025 (4)	0.033 (4)	0.020 (3)	−0.006 (3)	0.013 (3)	−0.004 (3)
C28	0.038 (4)	0.038 (5)	0.020 (3)	0.000 (3)	0.001 (3)	0.000 (3)
C29	0.028 (4)	0.030 (4)	0.027 (3)	0.002 (3)	0.006 (3)	−0.009 (3)
C30	0.028 (4)	0.030 (5)	0.031 (4)	−0.008 (3)	0.017 (3)	−0.005 (3)

Geometric parameters (Å, º)

Ho1—O4^i	2.266 (4)	C7—H7	0.9300
Ho1—O3	2.281 (4)	C8—C9	1.393 (9)
Ho1—O1^ii	2.382 (4)	C8—C16	1.488 (9)
Ho1—O5^iii	2.389 (4)	C9—C10	1.388 (9)
Ho1—O6^iii	2.492 (4)	C9—H9	0.9300
Ho1—O2^ii	2.549 (5)	C10—C11	1.491 (9)
Ho1—N3	2.561 (6)	C11—C12	1.375 (10)
Ho1—N1	2.563 (6)	C12—C13	1.401 (10)
Ho1—N2	2.585 (5)	C12—H12	0.9300
Ho1—C30^iii	2.791 (6)	C13—C14	1.373 (11)
Ho1—C22^ii	2.796 (7)	C13—H13	0.9300
N1—C1	1.317 (9)	C14—C15	1.372 (10)
N1—C5	1.339 (8)	C14—H14	0.9300
N2—C10	1.341 (8)	C15—H15	0.9300
N2—C6	1.354 (7)	C16—C17	1.382 (8)
N3—C15	1.346 (8)	C16—C21	1.409 (9)
N3—C11	1.353 (8)	C17—C18	1.394 (9)
O1—C22	1.258 (8)	C17—H17	0.9300
O1—Ho1^ii	2.382 (4)	C18—C19	1.364 (10)
O2—C22	1.248 (8)	C18—H18	0.9300
O2—Ho1^ii	2.549 (5)	C19—C20	1.379 (9)
O3—C23	1.245 (7)	C19—H19	0.9300
O4—C23	1.266 (7)	C20—C21	1.376 (9)
O4—Ho1^i	2.266 (4)	C20—H20	0.9300
O5—C30	1.283 (7)	C21—C22	1.532 (9)
O5—Ho1^iv	2.389 (4)	C22—Ho1^ii	2.796 (7)
O6—C30	1.249 (7)	C23—C24	1.503 (8)
O6—Ho1^iv	2.492 (4)	C24—C25	1.386 (9)
C1—C2	1.391 (11)	C24—C29	1.393 (8)
C1—H1	0.9300	C25—C26	1.386 (8)
C2—C3	1.364 (11)	C25—H25	0.9300
C2—H2	0.9300	C26—C27	1.385 (9)
C3—C4	1.360 (11)	C26—H26	0.9300
C3—H3	0.9300	C27—C28	1.378 (9)
C4—C5	1.390 (10)	C27—C30	1.504 (8)
C4—H4	0.9300	C28—C29	1.380 (8)
C5—C6	1.487 (9)	C28—H28	0.9300
C6—C7	1.398 (9)	C29—H29	0.9300
C7—C8	1.373 (9)	C30—Ho1^iv	2.791 (6)
O4^i—Ho1—O3	86.69 (15)	N1—C5—C6	115.8 (6)
O4^i—Ho1—O1^ii	130.88 (17)	C4—C5—C6	122.2 (6)
O3—Ho1—O1^ii	82.45 (15)	N2—C6—C7	121.5 (6)
O4^i—Ho1—O5^iii	79.83 (16)	N2—C6—C5	116.1 (6)
O3—Ho1—O5^iii	130.40 (16)	C7—C6—C5	122.4 (6)
O1^ii—Ho1—O5^iii	139.98 (16)	C8—C7—C6	120.3 (6)
O4^i—Ho1—O6^iii	79.71 (17)	C8—C7—H7	119.9
O3—Ho1—O6^iii	76.98 (15)	C6—C7—H7	119.9
O1^ii—Ho1—O6^iii	141.98 (16)	C7—C8—C9	117.8 (6)
O5^iii—Ho1—O6^iii	53.76 (14)	C7—C8—C16	122.5 (6)
O4^i—Ho1—O2^ii	78.11 (16)	C9—C8—C16	119.6 (6)
O3—Ho1—O2^ii	76.95 (17)	C8—C9—C10	119.5 (6)
O1^ii—Ho1—O2^ii	52.77 (16)	C8—C9—H9	120.3
O5^iii—Ho1—O2^ii	143.37 (17)	C10—C9—H9	120.3
O6^iii—Ho1—O2^ii	146.49 (16)	N2—C10—C9	122.7 (6)
O4^i—Ho1—N3	150.79 (17)	N2—C10—C11	116.9 (6)
O3—Ho1—N3	79.41 (16)	C9—C10—C11	120.2 (6)
O1^ii—Ho1—N3	72.79 (17)	N3—C11—C12	122.5 (6)
O5^iii—Ho1—N3	89.79 (16)	N3—C11—C10	115.0 (6)
O6^iii—Ho1—N3	72.22 (16)	C12—C11—C10	122.5 (6)
O2^ii—Ho1—N3	122.56 (16)	C11—C12—C13	120.5 (8)
O4^i—Ho1—N1	77.50 (17)	C11—C12—H12	119.8
O3—Ho1—N1	148.69 (18)	C13—C12—H12	119.8
O1^ii—Ho1—N1	87.70 (17)	C14—C13—C12	116.7 (8)
O5^iii—Ho1—N1	73.46 (17)	C14—C13—H13	121.7
O6^iii—Ho1—N1	125.23 (16)	C12—C13—H13	121.7
O2^ii—Ho1—N1	73.45 (18)	C15—C14—C13	119.7 (7)
N3—Ho1—N1	125.70 (17)	C15—C14—H14	120.1
O4^i—Ho1—N2	135.31 (16)	C13—C14—H14	120.1
O3—Ho1—N2	138.00 (16)	N3—C15—C14	124.6 (7)
O1^ii—Ho1—N2	69.48 (15)	N3—C15—H15	117.7
O5^iii—Ho1—N2	70.50 (15)	C14—C15—H15	117.7
O6^iii—Ho1—N2	106.51 (16)	C17—C16—C21	119.0 (6)
O2^ii—Ho1—N2	106.94 (16)	C17—C16—C8	119.3 (6)
N3—Ho1—N2	63.07 (16)	C21—C16—C8	121.7 (6)
N1—Ho1—N2	62.64 (18)	C16—C17—C18	120.1 (6)
O4^i—Ho1—C30^iii	76.82 (18)	C16—C17—H17	120.0
O3—Ho1—C30^iii	103.17 (18)	C18—C17—H17	120.0
O1^ii—Ho1—C30^iii	152.27 (19)	C19—C18—C17	120.1 (6)
O5^iii—Ho1—C30^iii	27.28 (16)	C19—C18—H18	119.9
O6^iii—Ho1—C30^iii	26.58 (16)	C17—C18—H18	119.9
O2^ii—Ho1—C30^iii	154.87 (18)	C18—C19—C20	120.7 (7)
N3—Ho1—C30^iii	81.50 (18)	C18—C19—H19	119.6
N1—Ho1—C30^iii	99.33 (19)	C20—C19—H19	119.6
N2—Ho1—C30^iii	89.89 (17)	C21—C20—C19	119.9 (7)
O4^i—Ho1—C22^ii	104.4 (2)	C21—C20—H20	120.0
O3—Ho1—C22^ii	75.47 (18)	C19—C20—H20	120.0
O1^ii—Ho1—C22^ii	26.61 (17)	C20—C21—C16	120.1 (6)
O5^iii—Ho1—C22^ii	154.13 (18)	C20—C21—C22	118.6 (6)
O6^iii—Ho1—C22^ii	151.82 (17)	C16—C21—C22	120.5 (6)
O2^ii—Ho1—C22^ii	26.49 (18)	O2—C22—O1	122.5 (6)
N3—Ho1—C22^ii	96.8 (2)	O2—C22—C21	119.3 (7)
N1—Ho1—C22^ii	82.46 (19)	O1—C22—C21	117.7 (6)
N2—Ho1—C22^ii	90.26 (17)	O2—C22—Ho1^ii	65.7 (4)
C30^iii—Ho1—C22^ii	178.1 (2)	O1—C22—Ho1^ii	58.0 (3)
C1—N1—C5	116.9 (6)	C21—C22—Ho1^ii	161.2 (5)
C1—N1—Ho1	120.4 (5)	O3—C23—O4	124.8 (6)
C5—N1—Ho1	122.7 (5)	O3—C23—C24	118.0 (6)
C10—N2—C6	118.0 (5)	O4—C23—C24	117.2 (5)
C10—N2—Ho1	120.9 (4)	C25—C24—C29	119.3 (6)
C6—N2—Ho1	120.2 (4)	C25—C24—C23	119.5 (5)
C15—N3—C11	115.8 (6)	C29—C24—C23	121.2 (6)
C15—N3—Ho1	121.6 (5)	C24—C25—C26	119.7 (6)
C11—N3—Ho1	121.5 (4)	C24—C25—H25	120.2
C22—O1—Ho1^ii	95.4 (4)	C26—C25—H25	120.2
C22—O2—Ho1^ii	87.8 (5)	C27—C26—C25	121.2 (6)
C23—O3—Ho1	155.8 (5)	C27—C26—H26	119.4
C23—O4—Ho1^i	151.4 (4)	C25—C26—H26	119.4
C30—O5—Ho1^iv	94.1 (4)	C28—C27—C26	118.7 (6)
C30—O6—Ho1^iv	90.2 (4)	C28—C27—C30	122.4 (6)
N1—C1—C2	124.8 (8)	C26—C27—C30	118.9 (6)
N1—C1—H1	117.6	C27—C28—C29	121.0 (6)
C2—C1—H1	117.6	C27—C28—H28	119.5
C3—C2—C1	117.3 (8)	C29—C28—H28	119.5
C3—C2—H2	121.4	C28—C29—C24	120.2 (6)
C1—C2—H2	121.4	C28—C29—H29	119.9
C4—C3—C2	119.4 (8)	C24—C29—H29	119.9
C4—C3—H3	120.3	O6—C30—O5	121.5 (6)
C2—C3—H3	120.3	O6—C30—C27	120.5 (6)
C3—C4—C5	119.7 (8)	O5—C30—C27	118.0 (6)
C3—C4—H4	120.2	O6—C30—Ho1^iv	63.3 (3)
C5—C4—H4	120.2	O5—C30—Ho1^iv	58.6 (3)
N1—C5—C4	121.9 (7)	C27—C30—Ho1^iv	172.5 (5)
O4^i—Ho1—N1—C1	−28.0 (5)	N1—C5—C6—N2	11.5 (8)
O3—Ho1—N1—C1	33.5 (7)	C4—C5—C6—N2	−167.8 (6)
O1^ii—Ho1—N1—C1	104.9 (5)	N1—C5—C6—C7	−171.4 (6)
O5^iii—Ho1—N1—C1	−110.9 (5)	C4—C5—C6—C7	9.3 (10)
O6^iii—Ho1—N1—C1	−95.6 (6)	N2—C6—C7—C8	4.9 (9)
O2^ii—Ho1—N1—C1	53.2 (5)	C5—C6—C7—C8	−172.1 (6)
N3—Ho1—N1—C1	171.7 (5)	C6—C7—C8—C9	−0.2 (9)
N2—Ho1—N1—C1	172.9 (6)	C6—C7—C8—C16	−175.2 (6)
C30^iii—Ho1—N1—C1	−102.1 (5)	C7—C8—C9—C10	−3.6 (9)
C22^ii—Ho1—N1—C1	78.7 (5)	C16—C8—C9—C10	171.6 (6)
O4^i—Ho1—N1—C5	151.7 (5)	C6—N2—C10—C9	1.6 (9)
O3—Ho1—N1—C5	−146.9 (4)	Ho1—N2—C10—C9	−167.8 (4)
O1^ii—Ho1—N1—C5	−75.5 (5)	C6—N2—C10—C11	176.0 (5)
O5^iii—Ho1—N1—C5	68.8 (5)	Ho1—N2—C10—C11	6.6 (7)
O6^iii—Ho1—N1—C5	84.1 (5)	C8—C9—C10—N2	3.0 (9)
O2^ii—Ho1—N1—C5	−127.2 (5)	C8—C9—C10—C11	−171.2 (5)
N3—Ho1—N1—C5	−8.6 (6)	C15—N3—C11—C12	5.3 (10)
N2—Ho1—N1—C5	−7.4 (5)	Ho1—N3—C11—C12	−162.8 (5)
C30^iii—Ho1—N1—C5	77.6 (5)	C15—N3—C11—C10	−172.7 (5)
C22^ii—Ho1—N1—C5	−101.7 (5)	Ho1—N3—C11—C10	19.1 (7)
O4^i—Ho1—N2—C10	153.3 (4)	N2—C10—C11—N3	−16.5 (8)
O3—Ho1—N2—C10	−27.4 (5)	C9—C10—C11—N3	158.0 (6)
O1^ii—Ho1—N2—C10	−78.7 (4)	N2—C10—C11—C12	165.4 (6)
O5^iii—Ho1—N2—C10	101.9 (5)	C9—C10—C11—C12	−20.0 (10)
O6^iii—Ho1—N2—C10	61.3 (4)	N3—C11—C12—C13	−6.0 (11)
O2^ii—Ho1—N2—C10	−116.6 (4)	C10—C11—C12—C13	171.9 (7)
N3—Ho1—N2—C10	1.8 (4)	C11—C12—C13—C14	3.1 (12)
N1—Ho1—N2—C10	−177.1 (5)	C12—C13—C14—C15	0.0 (12)
C30^iii—Ho1—N2—C10	82.3 (5)	C11—N3—C15—C14	−2.2 (10)
C22^ii—Ho1—N2—C10	−95.7 (5)	Ho1—N3—C15—C14	166.0 (5)
O4^i—Ho1—N2—C6	−15.8 (5)	C13—C14—C15—N3	−0.4 (12)
O3—Ho1—N2—C6	163.5 (4)	C7—C8—C16—C17	54.3 (9)
O1^ii—Ho1—N2—C6	112.2 (5)	C9—C8—C16—C17	−120.7 (7)
O5^iii—Ho1—N2—C6	−67.2 (4)	C7—C8—C16—C21	−128.0 (7)
O6^iii—Ho1—N2—C6	−107.8 (4)	C9—C8—C16—C21	57.0 (9)
O2^ii—Ho1—N2—C6	74.3 (5)	C21—C16—C17—C18	−0.8 (11)
N3—Ho1—N2—C6	−167.3 (5)	C8—C16—C17—C18	177.0 (7)
N1—Ho1—N2—C6	13.8 (4)	C16—C17—C18—C19	−1.7 (12)
C30^iii—Ho1—N2—C6	−86.8 (5)	C17—C18—C19—C20	2.0 (12)
C22^ii—Ho1—N2—C6	95.2 (5)	C18—C19—C20—C21	0.2 (11)
O4^i—Ho1—N3—C15	44.5 (6)	C19—C20—C21—C16	−2.7 (11)
O3—Ho1—N3—C15	−18.4 (5)	C19—C20—C21—C22	167.2 (6)
O1^ii—Ho1—N3—C15	−103.7 (5)	C17—C16—C21—C20	3.0 (10)
O5^iii—Ho1—N3—C15	112.9 (5)	C8—C16—C21—C20	−174.7 (6)
O6^iii—Ho1—N3—C15	61.2 (5)	C17—C16—C21—C22	−166.7 (6)
O2^ii—Ho1—N3—C15	−85.4 (5)	C8—C16—C21—C22	15.5 (10)
N1—Ho1—N3—C15	−177.8 (4)	Ho1^ii—O2—C22—O1	12.3 (7)
N2—Ho1—N3—C15	−179.0 (5)	Ho1^ii—O2—C22—C21	−159.7 (6)
C30^iii—Ho1—N3—C15	86.8 (5)	Ho1^ii—O1—C22—O2	−13.2 (8)
C22^ii—Ho1—N3—C15	−92.2 (5)	Ho1^ii—O1—C22—C21	158.9 (5)
O4^i—Ho1—N3—C11	−148.0 (4)	C20—C21—C22—O2	27.7 (10)
O3—Ho1—N3—C11	149.1 (5)	C16—C21—C22—O2	−162.5 (7)
O1^ii—Ho1—N3—C11	63.8 (4)	C20—C21—C22—O1	−144.7 (7)
O5^iii—Ho1—N3—C11	−79.6 (5)	C16—C21—C22—O1	25.2 (9)
O6^iii—Ho1—N3—C11	−131.3 (5)	C20—C21—C22—Ho1^ii	−73.0 (17)
O2^ii—Ho1—N3—C11	82.1 (5)	C16—C21—C22—Ho1^ii	96.8 (15)
N1—Ho1—N3—C11	−10.3 (5)	Ho1—O3—C23—O4	−90.1 (11)
N2—Ho1—N3—C11	−11.5 (4)	Ho1—O3—C23—C24	90.1 (12)
C30^iii—Ho1—N3—C11	−105.7 (5)	Ho1^i—O4—C23—O3	40.3 (14)
C22^ii—Ho1—N3—C11	75.3 (5)	Ho1^i—O4—C23—C24	−139.9 (7)
O4^i—Ho1—O3—C23	68.6 (10)	O3—C23—C24—C25	7.4 (10)
O1^ii—Ho1—O3—C23	−63.3 (10)	O4—C23—C24—C25	−172.5 (6)
O5^iii—Ho1—O3—C23	142.3 (10)	O3—C23—C24—C29	−170.1 (6)
O6^iii—Ho1—O3—C23	148.8 (10)	O4—C23—C24—C29	10.1 (10)
O2^ii—Ho1—O3—C23	−9.9 (10)	C29—C24—C25—C26	0.8 (10)
N3—Ho1—O3—C23	−137.2 (10)	C23—C24—C25—C26	−176.7 (6)
N1—Ho1—O3—C23	9.5 (12)	C24—C25—C26—C27	0.5 (11)
N2—Ho1—O3—C23	−110.8 (10)	C25—C26—C27—C28	−1.0 (10)
C30^iii—Ho1—O3—C23	144.3 (10)	C25—C26—C27—C30	176.2 (6)
C22^ii—Ho1—O3—C23	−37.2 (10)	C26—C27—C28—C29	0.1 (10)
C5—N1—C1—C2	0.3 (11)	C30—C27—C28—C29	−176.9 (6)
Ho1—N1—C1—C2	180.0 (6)	C27—C28—C29—C24	1.2 (10)
N1—C1—C2—C3	−0.8 (12)	C25—C24—C29—C28	−1.6 (10)
C1—C2—C3—C4	0.8 (13)	C23—C24—C29—C28	175.8 (6)
C2—C3—C4—C5	−0.2 (13)	Ho1^iv—O6—C30—O5	6.7 (7)
C1—N1—C5—C4	0.3 (10)	Ho1^iv—O6—C30—C27	−172.6 (6)
Ho1—N1—C5—C4	−179.4 (5)	Ho1^iv—O5—C30—O6	−7.0 (7)
C1—N1—C5—C6	−179.0 (6)	Ho1^iv—O5—C30—C27	172.3 (5)
Ho1—N1—C5—C6	1.3 (8)	C28—C27—C30—O6	−16.5 (10)
C3—C4—C5—N1	−0.3 (12)	C26—C27—C30—O6	166.5 (7)
C3—C4—C5—C6	178.9 (7)	C28—C27—C30—O5	164.2 (7)
C10—N2—C6—C7	−5.5 (9)	C26—C27—C30—O5	−12.8 (9)
Ho1—N2—C6—C7	163.9 (4)	C28—C27—C30—Ho1^iv	−135 (3)
C10—N2—C6—C5	171.7 (5)	C26—C27—C30—Ho1^iv	48 (4)
Ho1—N2—C6—C5	−18.9 (7)

Symmetry codes: (i) −x+1/2, −y+5/2, −z; (ii) −x+1, −y+2, −z; (iii) x, −y+2, z+1/2; (iv) x, −y+2, z−1/2.

Poly[(µ₂-benzene-1,4-dicarboxylato)[µ₂-2-(2,2':6',2''-terpyridin-4'-yl)benzoato]erbium(III)] (nw2195_0m)

Crystal data

[Er(C8H4O4)(C22H14N3O2)]	F(000) = 2680
Mr = 683.73	Dx = 1.791 Mg m^−3
Monoclinic, C2/c	Mo Kα radiation, λ = 0.71073 Å
a = 24.8569 (19) Å	Cell parameters from 6226 reflections
b = 10.2084 (8) Å	θ = 2.4–26.2°
c = 20.1195 (16) Å	µ = 3.36 mm^−1
β = 96.467 (1)°	T = 296 K
V = 5072.8 (7) Å^3	Block, pink
Z = 8	0.16 × 0.14 × 0.11 mm

Data collection

Bruker SMART APEXII CCD area detector diffractometer	4473 independent reflections
Radiation source: fine-focus sealed tube	4026 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.022
phi and ω scans	θmax = 25.1°, θmin = 1.7°
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	h = −26→29
Tmin = 0.591, Tmax = 0.690	k = −11→12
12396 measured reflections	l = −22→23

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)] = 0.020	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.048	H atoms treated by a mixture of independent and constrained refinement
S = 1.04	w = 1/[σ^2(Fo^2) + (0.0219P)^2 + 4.9684P] where P = (Fo^2 + 2Fc^2)/3
4473 reflections	(Δ/σ)max = 0.002
361 parameters	Δρmax = 0.57 e Å^−3
0 restraints	Δρmin = −0.56 e Å^−3

Special details

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

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

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

	x	y	z	Uiso*/Ueq
Er1	0.346123 (5)	−0.131623 (12)	0.046271 (6)	0.02055 (5)
N1	0.35554 (10)	0.1120 (2)	0.01925 (12)	0.0258 (6)
N2	0.43931 (9)	−0.0264 (2)	0.08068 (12)	0.0230 (5)
N3	0.42087 (10)	−0.2800 (2)	0.10137 (13)	0.0293 (6)
O1	0.63977 (10)	0.3120 (2)	0.03725 (12)	0.0465 (6)
O2	0.60406 (9)	0.1183 (2)	0.04701 (11)	0.0352 (6)
O3	0.27496 (8)	−0.1058 (2)	−0.03368 (10)	0.0318 (5)
O4	0.20097 (8)	−0.2010 (2)	−0.08452 (10)	0.0302 (5)
O5	0.27963 (9)	0.0089 (2)	−0.39418 (10)	0.0350 (5)
O6	0.35464 (8)	0.0813 (2)	−0.33805 (10)	0.0314 (5)
C1	0.31370 (13)	0.1796 (3)	−0.01257 (16)	0.0358 (8)
H1	0.2795	0.1413	−0.0161	0.043*
C2	0.31848 (15)	0.3019 (3)	−0.04021 (17)	0.0420 (9)
H2	0.2882	0.3462	−0.0603	0.050*
C3	0.36916 (18)	0.3565 (4)	−0.0373 (2)	0.0522 (11)
H3	0.3740	0.4375	−0.0569	0.063*
C4	0.41262 (15)	0.2900 (3)	−0.00496 (18)	0.0429 (9)
H4	0.4472	0.3255	−0.0029	0.051*
C5	0.40454 (13)	0.1696 (3)	0.02451 (14)	0.0265 (7)
C6	0.44794 (12)	0.1005 (3)	0.06672 (14)	0.0229 (6)
C7	0.49369 (12)	0.1668 (3)	0.09480 (15)	0.0251 (7)
H7	0.4995	0.2531	0.0826	0.030*
C8	0.53106 (11)	0.1047 (3)	0.14128 (14)	0.0239 (6)
C9	0.52204 (12)	−0.0256 (3)	0.15415 (15)	0.0258 (7)
H9	0.5460	−0.0708	0.1849	0.031*
C10	0.47722 (12)	−0.0898 (3)	0.12132 (14)	0.0239 (6)
C11	0.46901 (12)	−0.2327 (3)	0.12846 (15)	0.0279 (7)
C12	0.50937 (15)	−0.3143 (3)	0.1581 (2)	0.0481 (10)
H12	0.5425	−0.2795	0.1757	0.058*
C13	0.50030 (17)	−0.4465 (4)	0.1613 (2)	0.0560 (11)
H13	0.5270	−0.5023	0.1810	0.067*
C14	0.45105 (16)	−0.4946 (3)	0.1349 (2)	0.0507 (10)
H14	0.4436	−0.5837	0.1370	0.061*
C15	0.41294 (15)	−0.4093 (3)	0.1053 (2)	0.0433 (9)
H15	0.3798	−0.4432	0.0870	0.052*
C16	0.57566 (11)	0.1814 (3)	0.17757 (14)	0.0241 (6)
C17	0.58034 (13)	0.1840 (3)	0.24726 (15)	0.0316 (7)
H17	0.5567	0.1351	0.2699	0.038*
C18	0.61995 (13)	0.2590 (3)	0.28277 (16)	0.0360 (8)
H18	0.6234	0.2587	0.3293	0.043*
C19	0.65428 (14)	0.3339 (3)	0.24974 (17)	0.0376 (8)
H19	0.6800	0.3867	0.2739	0.045*
C20	0.65063 (13)	0.3312 (3)	0.18039 (16)	0.0323 (7)
H20	0.6740	0.3823	0.1582	0.039*
C21	0.61255 (12)	0.2531 (3)	0.14409 (14)	0.0252 (7)
C22	0.61760 (12)	0.2289 (3)	0.07046 (16)	0.0302 (7)
C23	0.24361 (12)	−0.1360 (3)	−0.08476 (14)	0.0233 (6)
C24	0.25771 (11)	−0.0872 (3)	−0.15137 (14)	0.0210 (6)
C25	0.22936 (12)	−0.1323 (3)	−0.21083 (14)	0.0249 (7)
H25	0.2000	−0.1882	−0.2094	0.030*
C26	0.24484 (12)	−0.0940 (3)	−0.27195 (15)	0.0276 (7)
H26	0.2258	−0.1245	−0.3114	0.033*
C27	0.28850 (11)	−0.0106 (3)	−0.27477 (14)	0.0223 (6)
C28	0.31572 (12)	0.0361 (3)	−0.21545 (14)	0.0264 (7)
H28	0.3444	0.0942	−0.2168	0.032*
C29	0.30080 (12)	−0.0025 (3)	−0.15471 (15)	0.0273 (7)
H29	0.3199	0.0285	−0.1154	0.033*
C30	0.30825 (12)	0.0284 (3)	−0.33977 (15)	0.0264 (7)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Er1	0.02037 (8)	0.02759 (8)	0.01456 (8)	−0.00504 (6)	0.00579 (5)	−0.00191 (5)
N1	0.0243 (14)	0.0313 (14)	0.0220 (13)	0.0025 (11)	0.0030 (11)	−0.0038 (11)
N2	0.0221 (13)	0.0252 (13)	0.0222 (13)	−0.0022 (11)	0.0046 (10)	−0.0005 (10)
N3	0.0277 (15)	0.0248 (14)	0.0368 (15)	−0.0031 (11)	0.0097 (12)	−0.0029 (11)
O1	0.0634 (17)	0.0455 (14)	0.0336 (14)	−0.0136 (13)	0.0179 (13)	0.0008 (11)
O2	0.0354 (13)	0.0442 (15)	0.0282 (12)	−0.0099 (11)	0.0128 (10)	−0.0118 (10)
O3	0.0301 (12)	0.0476 (14)	0.0172 (11)	−0.0115 (10)	0.0003 (9)	0.0028 (9)
O4	0.0261 (12)	0.0422 (13)	0.0228 (11)	−0.0142 (10)	0.0052 (9)	0.0059 (9)
O5	0.0389 (13)	0.0522 (15)	0.0141 (11)	−0.0099 (11)	0.0042 (10)	0.0014 (10)
O6	0.0228 (12)	0.0495 (13)	0.0227 (11)	−0.0034 (10)	0.0055 (9)	0.0091 (10)
C1	0.0288 (18)	0.045 (2)	0.0329 (19)	0.0083 (16)	0.0009 (15)	−0.0036 (16)
C2	0.045 (2)	0.043 (2)	0.036 (2)	0.0171 (18)	−0.0031 (17)	0.0014 (16)
C3	0.071 (3)	0.035 (2)	0.046 (2)	0.002 (2)	−0.011 (2)	0.0100 (17)
C4	0.046 (2)	0.0321 (19)	0.047 (2)	−0.0092 (17)	−0.0078 (18)	0.0094 (16)
C5	0.0311 (18)	0.0282 (16)	0.0200 (15)	0.0007 (14)	0.0021 (13)	−0.0052 (12)
C6	0.0245 (16)	0.0266 (16)	0.0179 (15)	−0.0009 (13)	0.0043 (12)	−0.0031 (12)
C7	0.0252 (17)	0.0258 (16)	0.0250 (16)	−0.0056 (13)	0.0061 (13)	−0.0002 (12)
C8	0.0191 (15)	0.0324 (17)	0.0218 (15)	−0.0030 (13)	0.0087 (12)	−0.0053 (13)
C9	0.0196 (16)	0.0300 (17)	0.0274 (17)	0.0004 (13)	0.0006 (13)	0.0015 (13)
C10	0.0243 (16)	0.0263 (15)	0.0220 (15)	0.0010 (13)	0.0063 (13)	0.0020 (12)
C11	0.0282 (17)	0.0279 (17)	0.0281 (17)	0.0006 (14)	0.0055 (14)	0.0031 (13)
C12	0.045 (2)	0.034 (2)	0.061 (3)	−0.0016 (18)	−0.009 (2)	0.0081 (18)
C13	0.059 (3)	0.035 (2)	0.071 (3)	0.011 (2)	−0.004 (2)	0.009 (2)
C14	0.057 (3)	0.0237 (19)	0.074 (3)	0.0004 (18)	0.017 (2)	0.0074 (18)
C15	0.039 (2)	0.0301 (19)	0.062 (3)	−0.0072 (16)	0.0124 (18)	−0.0039 (17)
C16	0.0203 (16)	0.0279 (16)	0.0249 (16)	0.0011 (13)	0.0054 (13)	−0.0049 (13)
C17	0.0273 (17)	0.0409 (19)	0.0282 (17)	−0.0049 (15)	0.0103 (14)	−0.0010 (14)
C18	0.039 (2)	0.047 (2)	0.0226 (17)	−0.0024 (16)	0.0056 (15)	−0.0065 (15)
C19	0.039 (2)	0.0409 (19)	0.0320 (19)	−0.0110 (16)	−0.0017 (16)	−0.0135 (15)
C20	0.0313 (18)	0.0325 (18)	0.0336 (18)	−0.0123 (14)	0.0057 (15)	−0.0038 (14)
C21	0.0252 (16)	0.0272 (16)	0.0233 (16)	−0.0020 (13)	0.0040 (13)	−0.0051 (13)
C22	0.0246 (17)	0.0382 (19)	0.0286 (18)	−0.0087 (14)	0.0057 (14)	0.0010 (14)
C23	0.0242 (16)	0.0302 (16)	0.0157 (15)	0.0001 (13)	0.0028 (12)	0.0018 (12)
C24	0.0194 (15)	0.0256 (15)	0.0182 (15)	−0.0003 (12)	0.0027 (12)	0.0034 (12)
C25	0.0248 (16)	0.0313 (17)	0.0189 (15)	−0.0061 (13)	0.0036 (12)	0.0020 (12)
C26	0.0288 (17)	0.0353 (17)	0.0182 (15)	−0.0029 (14)	0.0010 (13)	−0.0006 (13)
C27	0.0246 (16)	0.0279 (16)	0.0153 (15)	0.0008 (13)	0.0058 (12)	0.0044 (12)
C28	0.0243 (16)	0.0316 (17)	0.0239 (16)	−0.0078 (13)	0.0053 (13)	0.0043 (13)
C29	0.0276 (17)	0.0359 (18)	0.0180 (15)	−0.0086 (14)	0.0003 (13)	0.0011 (13)
C30	0.0311 (19)	0.0266 (17)	0.0229 (17)	0.0058 (13)	0.0094 (14)	0.0050 (12)

Geometric parameters (Å, º)

Er1—O4^i	2.2550 (19)	C3—C4	1.375 (5)
Er1—O3	2.268 (2)	C4—C5	1.389 (4)
Er1—O2^ii	2.366 (2)	C5—C6	1.475 (4)
Er1—O6^iii	2.370 (2)	C6—C7	1.388 (4)
Er1—O5^iii	2.487 (2)	C7—C8	1.394 (4)
Er1—O1^ii	2.544 (2)	C8—C9	1.378 (4)
Er1—N3	2.552 (3)	C8—C16	1.481 (4)
Er1—N1	2.562 (2)	C9—C10	1.394 (4)
Er1—N2	2.576 (2)	C10—C11	1.482 (4)
Er1—C30^iii	2.782 (3)	C11—C12	1.386 (4)
Er1—C22^ii	2.791 (3)	C12—C13	1.371 (5)
N1—C5	1.346 (4)	C13—C14	1.370 (5)
N1—C1	1.348 (4)	C14—C15	1.372 (5)
N2—C10	1.343 (4)	C16—C17	1.394 (4)
N2—C6	1.347 (4)	C16—C21	1.404 (4)
N3—C15	1.338 (4)	C17—C18	1.381 (4)
N3—C11	1.347 (4)	C18—C19	1.372 (5)
O1—C22	1.246 (4)	C19—C20	1.388 (5)
O1—Er1^ii	2.544 (2)	C20—C21	1.382 (4)
O2—C22	1.255 (4)	C21—C22	1.521 (4)
O2—Er1^ii	2.366 (2)	C22—Er1^ii	2.791 (3)
O3—C23	1.256 (3)	C23—C24	1.507 (4)
O4—C23	1.251 (3)	C24—C29	1.384 (4)
O4—Er1^i	2.255 (2)	C24—C25	1.396 (4)
O5—C30	1.252 (4)	C25—C26	1.386 (4)
O5—Er1^iv	2.487 (2)	C26—C27	1.385 (4)
O6—C30	1.270 (4)	C27—C28	1.388 (4)
O6—Er1^iv	2.370 (2)	C27—C30	1.502 (4)
C1—C2	1.377 (5)	C28—C29	1.374 (4)
C2—C3	1.373 (5)	C30—Er1^iv	2.782 (3)
O4^i—Er1—O3	86.37 (7)	C22—O2—Er1^ii	95.99 (18)
O4^i—Er1—O2^ii	130.72 (7)	C23—O3—Er1	156.1 (2)
O3—Er1—O2^ii	82.35 (8)	C23—O4—Er1^i	151.1 (2)
O4^i—Er1—O6^iii	79.73 (7)	C30—O5—Er1^iv	89.89 (18)
O3—Er1—O6^iii	130.36 (7)	C30—O6—Er1^iv	94.87 (17)
O2^ii—Er1—O6^iii	140.34 (7)	N1—C1—C2	124.0 (3)
O4^i—Er1—O5^iii	79.55 (8)	C3—C2—C1	118.1 (3)
O3—Er1—O5^iii	77.03 (7)	C2—C3—C4	119.2 (3)
O2^ii—Er1—O5^iii	142.09 (7)	C3—C4—C5	119.6 (3)
O6^iii—Er1—O5^iii	53.71 (7)	N1—C5—C4	121.8 (3)
O4^i—Er1—O1^ii	78.02 (8)	N1—C5—C6	115.6 (3)
O3—Er1—O1^ii	76.72 (8)	C4—C5—C6	122.5 (3)
O2^ii—Er1—O1^ii	52.71 (7)	N2—C6—C7	121.8 (3)
O6^iii—Er1—O1^ii	143.34 (8)	N2—C6—C5	117.2 (3)
O5^iii—Er1—O1^ii	146.27 (8)	C7—C6—C5	120.9 (3)
O4^i—Er1—N3	77.44 (8)	C6—C7—C8	120.3 (3)
O3—Er1—N3	148.05 (8)	C9—C8—C7	117.1 (3)
O2^ii—Er1—N3	87.60 (8)	C9—C8—C16	123.1 (3)
O6^iii—Er1—N3	73.86 (8)	C7—C8—C16	119.7 (3)
O5^iii—Er1—N3	125.51 (7)	C8—C9—C10	120.2 (3)
O1^ii—Er1—N3	73.10 (8)	N2—C10—C9	122.0 (3)
O4^i—Er1—N1	150.61 (8)	N2—C10—C11	116.0 (3)
O3—Er1—N1	79.59 (8)	C9—C10—C11	121.9 (3)
O2^ii—Er1—N1	72.99 (8)	N3—C11—C12	121.7 (3)
O6^iii—Er1—N1	89.86 (8)	N3—C11—C10	116.1 (3)
O5^iii—Er1—N1	72.22 (8)	C12—C11—C10	122.1 (3)
O1^ii—Er1—N1	122.68 (8)	C13—C12—C11	119.8 (3)
N3—Er1—N1	126.08 (8)	C12—C13—C14	118.7 (4)
O4^i—Er1—N2	135.22 (7)	C13—C14—C15	118.9 (3)
O3—Er1—N2	138.40 (7)	N3—C15—C14	123.5 (3)
O2^ii—Er1—N2	69.77 (7)	C17—C16—C21	119.2 (3)
O6^iii—Er1—N2	70.57 (7)	C17—C16—C8	118.6 (3)
O5^iii—Er1—N2	106.66 (7)	C21—C16—C8	122.2 (3)
O1^ii—Er1—N2	107.02 (8)	C18—C17—C16	120.3 (3)
N3—Er1—N2	62.76 (8)	C19—C18—C17	120.3 (3)
N1—Er1—N2	63.34 (8)	C18—C19—C20	120.1 (3)
O4^i—Er1—C30^iii	76.64 (8)	C21—C20—C19	120.4 (3)
O3—Er1—C30^iii	103.36 (8)	C20—C21—C16	119.5 (3)
O2^ii—Er1—C30^iii	152.61 (8)	C20—C21—C22	118.8 (3)
O6^iii—Er1—C30^iii	27.06 (8)	C16—C21—C22	120.8 (3)
O5^iii—Er1—C30^iii	26.75 (8)	O1—C22—O2	121.8 (3)
O1^ii—Er1—C30^iii	154.60 (8)	O1—C22—C21	120.1 (3)
N3—Er1—C30^iii	99.46 (9)	O2—C22—C21	117.7 (3)
N1—Er1—C30^iii	81.64 (8)	O1—C22—Er1^ii	65.60 (17)
N2—Er1—C30^iii	89.89 (8)	O2—C22—Er1^ii	57.45 (16)
O4^i—Er1—C22^ii	104.29 (8)	C21—C22—Er1^ii	161.3 (2)
O3—Er1—C22^ii	75.21 (8)	O4—C23—O3	125.1 (3)
O2^ii—Er1—C22^ii	26.56 (8)	O4—C23—C24	117.4 (2)
O6^iii—Er1—C22^ii	154.42 (8)	O3—C23—C24	117.5 (3)
O5^iii—Er1—C22^ii	151.63 (8)	C29—C24—C25	118.9 (3)
O1^ii—Er1—C22^ii	26.49 (8)	C29—C24—C23	120.5 (3)
N3—Er1—C22^ii	82.29 (9)	C25—C24—C23	120.5 (3)
N1—Er1—C22^ii	96.95 (9)	C26—C25—C24	120.3 (3)
N2—Er1—C22^ii	90.49 (8)	C27—C26—C25	120.4 (3)
C30^iii—Er1—C22^ii	178.18 (9)	C26—C27—C28	118.9 (3)
C5—N1—C1	117.2 (3)	C26—C27—C30	122.2 (3)
C5—N1—Er1	120.73 (19)	C28—C27—C30	118.8 (3)
C1—N1—Er1	120.9 (2)	C29—C28—C27	120.8 (3)
C10—N2—C6	118.3 (2)	C28—C29—C24	120.7 (3)
C10—N2—Er1	120.70 (19)	O5—C30—O6	121.1 (3)
C6—N2—Er1	120.28 (19)	O5—C30—C27	120.7 (3)
C15—N3—C11	117.4 (3)	O6—C30—C27	118.3 (3)
C15—N3—Er1	120.4 (2)	O5—C30—Er1^iv	63.36 (15)
C11—N3—Er1	122.21 (19)	O6—C30—Er1^iv	58.07 (14)
C22—O1—Er1^ii	87.9 (2)	C27—C30—Er1^iv	172.9 (2)

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

Poly[(µ₂-benzene-1,4-dicarboxylato)[µ₂-2-(2,2':6',2''-terpyridin-4'-yl)benzoato]ytterbiumIII)] (nw2189_0m)

Crystal data

[Yb(C8H4O4)(C22H14N3O2)]	F(000) = 2696
Mr = 689.51	Dx = 1.814 Mg m^−3
Monoclinic, C2/c	Mo Kα radiation, λ = 0.71073 Å
a = 24.689 (2) Å	Cell parameters from 8265 reflections
b = 10.2783 (9) Å	θ = 2.3–26.1°
c = 20.0241 (18) Å	µ = 3.76 mm^−1
β = 96.362 (1)°	T = 296 K
V = 5050.0 (8) Å^3	Block, colourless
Z = 8	0.18 × 0.15 × 0.13 mm

Data collection

Bruker SMART APEXII CCD area detector diffractometer	4459 independent reflections
Radiation source: fine-focus sealed tube	4199 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.020
phi and ω scans	θmax = 25.1°, θmin = 2.1°
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	h = −29→18
Tmin = 0.513, Tmax = 0.615	k = −12→12
12249 measured reflections	l = −23→23

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)] = 0.026	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.069	H atoms treated by a mixture of independent and constrained refinement
S = 1.07	w = 1/[σ^2(Fo^2) + (0.0367P)^2 + 23.3671P] where P = (Fo^2 + 2Fc^2)/3
4459 reflections	(Δ/σ)max = 0.001
361 parameters	Δρmax = 1.85 e Å^−3
0 restraints	Δρmin = −0.97 e Å^−3

Special details

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

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

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

	x	y	z	Uiso*/Ueq
Yb1	0.346360 (6)	0.632694 (15)	0.046999 (7)	0.01909 (7)
N1	0.35375 (14)	0.3951 (3)	0.01716 (17)	0.0261 (7)
N2	0.43853 (13)	0.5275 (3)	0.07966 (16)	0.0209 (7)
N3	0.42043 (14)	0.7784 (3)	0.10296 (18)	0.0275 (8)
O1	0.6379 (2)	0.1827 (5)	0.0362 (2)	0.0691 (12)
O2	0.60384 (16)	0.3726 (4)	0.04497 (18)	0.0515 (10)
O3	0.27597 (12)	0.6137 (3)	−0.03360 (14)	0.0319 (7)
O4	0.20056 (11)	0.7028 (3)	−0.08392 (13)	0.0290 (7)
O5	0.35377 (11)	0.4212 (3)	−0.33923 (14)	0.0313 (7)
O6	0.27723 (13)	0.4878 (3)	−0.39488 (14)	0.0353 (7)
C1	0.31117 (19)	0.3304 (5)	−0.0151 (2)	0.0368 (10)
H1	0.2773	0.3707	−0.0191	0.044*
C2	0.3147 (2)	0.2090 (5)	−0.0424 (2)	0.0450 (13)
H2	0.2839	0.1674	−0.0634	0.054*
C3	0.3652 (3)	0.1502 (5)	−0.0379 (3)	0.0537 (15)
H3	0.3694	0.0691	−0.0572	0.064*
C4	0.4094 (2)	0.2128 (5)	−0.0045 (3)	0.0444 (12)
H4	0.4438	0.1745	−0.0010	0.053*
C5	0.40209 (18)	0.3337 (4)	0.0239 (2)	0.0265 (9)
C6	0.44661 (16)	0.4010 (4)	0.06619 (19)	0.0223 (8)
C7	0.49198 (16)	0.3335 (4)	0.0937 (2)	0.0247 (8)
H7	0.4973	0.2477	0.0813	0.030*
C8	0.53006 (16)	0.3946 (4)	0.14048 (19)	0.0228 (8)
C9	0.52178 (16)	0.5243 (4)	0.1529 (2)	0.0249 (8)
H9	0.5463	0.5688	0.1832	0.030*
C10	0.47709 (15)	0.5891 (4)	0.12054 (19)	0.0226 (8)
C11	0.46902 (17)	0.7310 (4)	0.1279 (2)	0.0277 (9)
C12	0.5102 (2)	0.8105 (5)	0.1564 (3)	0.0466 (13)
H12	0.5439	0.7753	0.1723	0.056*
C13	0.5013 (2)	0.9424 (5)	0.1615 (3)	0.0557 (15)
H13	0.5287	0.9973	0.1807	0.067*
C14	0.4514 (2)	0.9903 (5)	0.1375 (3)	0.0498 (14)
H14	0.4438	1.0786	0.1408	0.060*
C15	0.4127 (2)	0.9066 (5)	0.1085 (3)	0.0432 (12)
H15	0.3790	0.9406	0.0916	0.052*
C16	0.57427 (16)	0.3171 (4)	0.1772 (2)	0.0242 (8)
C17	0.57982 (18)	0.3182 (4)	0.2467 (2)	0.0314 (9)
H17	0.5565	0.3692	0.2691	0.038*
C18	0.61934 (19)	0.2448 (5)	0.2830 (2)	0.0363 (10)
H18	0.6232	0.2482	0.3297	0.044*
C19	0.65318 (19)	0.1666 (5)	0.2504 (2)	0.0363 (10)
H19	0.6792	0.1151	0.2750	0.044*
C20	0.64828 (19)	0.1650 (4)	0.1808 (2)	0.0335 (10)
H20	0.6711	0.1118	0.1588	0.040*
C21	0.60985 (18)	0.2417 (4)	0.1435 (2)	0.0292 (9)
C22	0.6154 (2)	0.2649 (6)	0.0674 (3)	0.0497 (14)
C23	0.24408 (16)	0.6414 (4)	−0.08449 (19)	0.0222 (8)
C24	0.25822 (15)	0.5926 (4)	−0.15172 (18)	0.0214 (8)
C25	0.30223 (17)	0.5106 (4)	−0.15498 (19)	0.0276 (9)
H25	0.3222	0.4824	−0.1156	0.033*
C26	0.31666 (17)	0.4705 (4)	−0.21620 (19)	0.0261 (9)
H26	0.3461	0.4147	−0.2178	0.031*
C27	0.28759 (16)	0.5126 (4)	−0.27540 (19)	0.0230 (8)
C28	0.24311 (17)	0.5932 (4)	−0.27234 (19)	0.0256 (8)
H28	0.2231	0.6209	−0.3119	0.031*
C29	0.22802 (17)	0.6332 (4)	−0.2107 (2)	0.0234 (8)
H29	0.1979	0.6868	−0.2090	0.028*
C30	0.30687 (16)	0.4719 (4)	−0.34067 (19)	0.0235 (8)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Yb1	0.01793 (11)	0.02661 (11)	0.01337 (10)	0.00523 (6)	0.00451 (7)	0.00161 (6)
N1	0.0235 (18)	0.0305 (18)	0.0242 (18)	−0.0057 (15)	0.0016 (14)	0.0013 (14)
N2	0.0184 (16)	0.0229 (17)	0.0214 (16)	0.0021 (13)	0.0029 (13)	0.0011 (13)
N3	0.0250 (18)	0.0233 (17)	0.0351 (19)	0.0034 (14)	0.0075 (15)	0.0042 (15)
O1	0.088 (3)	0.075 (3)	0.046 (2)	0.019 (3)	0.018 (2)	−0.001 (2)
O2	0.045 (2)	0.075 (3)	0.035 (2)	0.0029 (19)	0.0109 (16)	0.0249 (18)
O3	0.0289 (16)	0.0506 (19)	0.0152 (14)	0.0134 (13)	−0.0016 (12)	−0.0044 (12)
O4	0.0256 (15)	0.0401 (17)	0.0214 (14)	0.0139 (13)	0.0038 (12)	−0.0053 (12)
O5	0.0249 (15)	0.0481 (18)	0.0219 (15)	0.0031 (14)	0.0070 (12)	−0.0080 (13)
O6	0.0374 (18)	0.054 (2)	0.0145 (14)	0.0111 (15)	0.0032 (12)	−0.0023 (13)
C1	0.031 (2)	0.047 (3)	0.032 (2)	−0.011 (2)	0.0006 (19)	0.000 (2)
C2	0.050 (3)	0.049 (3)	0.035 (3)	−0.025 (3)	−0.002 (2)	−0.003 (2)
C3	0.074 (4)	0.036 (3)	0.047 (3)	−0.003 (3)	−0.010 (3)	−0.016 (2)
C4	0.050 (3)	0.032 (3)	0.048 (3)	0.008 (2)	−0.011 (2)	−0.009 (2)
C5	0.033 (2)	0.026 (2)	0.020 (2)	−0.0014 (18)	−0.0005 (17)	0.0005 (16)
C6	0.025 (2)	0.0220 (19)	0.0205 (19)	0.0005 (16)	0.0055 (16)	0.0000 (15)
C7	0.027 (2)	0.0226 (19)	0.025 (2)	0.0048 (16)	0.0054 (17)	−0.0006 (16)
C8	0.021 (2)	0.030 (2)	0.0183 (19)	0.0056 (16)	0.0078 (15)	0.0041 (16)
C9	0.017 (2)	0.029 (2)	0.028 (2)	0.0002 (16)	0.0009 (16)	−0.0007 (17)
C10	0.0193 (19)	0.026 (2)	0.023 (2)	−0.0011 (16)	0.0050 (15)	−0.0013 (16)
C11	0.028 (2)	0.026 (2)	0.029 (2)	0.0017 (17)	0.0070 (18)	−0.0006 (17)
C12	0.036 (3)	0.032 (3)	0.068 (4)	0.000 (2)	−0.011 (2)	−0.006 (2)
C13	0.057 (4)	0.032 (3)	0.076 (4)	−0.009 (2)	−0.003 (3)	−0.012 (3)
C14	0.050 (3)	0.022 (2)	0.079 (4)	−0.002 (2)	0.016 (3)	−0.006 (2)
C15	0.039 (3)	0.027 (2)	0.064 (3)	0.006 (2)	0.009 (2)	0.003 (2)
C16	0.023 (2)	0.026 (2)	0.024 (2)	0.0022 (16)	0.0052 (16)	0.0072 (16)
C17	0.028 (2)	0.040 (2)	0.027 (2)	0.0036 (19)	0.0107 (18)	0.0010 (19)
C18	0.037 (3)	0.048 (3)	0.023 (2)	0.003 (2)	0.0029 (19)	0.010 (2)
C19	0.037 (3)	0.040 (2)	0.031 (2)	0.012 (2)	−0.0009 (19)	0.013 (2)
C20	0.031 (2)	0.035 (2)	0.035 (2)	0.0129 (19)	0.0046 (19)	0.0024 (19)
C21	0.031 (2)	0.032 (2)	0.025 (2)	0.0104 (18)	0.0041 (17)	0.0017 (17)
C22	0.035 (3)	0.060 (3)	0.053 (3)	0.035 (2)	0.001 (2)	−0.021 (3)
C23	0.023 (2)	0.029 (2)	0.0144 (19)	0.0019 (16)	0.0021 (15)	−0.0010 (15)
C24	0.0211 (19)	0.0263 (19)	0.0171 (18)	0.0027 (16)	0.0029 (15)	−0.0055 (15)
C25	0.029 (2)	0.039 (2)	0.0139 (18)	0.0092 (18)	0.0017 (16)	0.0009 (16)
C26	0.024 (2)	0.034 (2)	0.021 (2)	0.0098 (17)	0.0047 (16)	−0.0039 (17)
C27	0.026 (2)	0.027 (2)	0.0167 (19)	−0.0014 (16)	0.0057 (16)	−0.0037 (15)
C28	0.028 (2)	0.033 (2)	0.0158 (19)	0.0026 (18)	−0.0003 (16)	0.0009 (16)
C29	0.022 (2)	0.028 (2)	0.020 (2)	0.0060 (15)	0.0026 (16)	−0.0026 (15)
C30	0.028 (2)	0.028 (2)	0.0163 (19)	−0.0020 (16)	0.0058 (16)	−0.0028 (15)

Geometric parameters (Å, º)

Yb1—O4^i	2.222 (3)	C7—H7	0.9300
Yb1—O3	2.245 (3)	C8—C9	1.375 (6)
Yb1—O2^ii	2.325 (4)	C8—C16	1.479 (5)
Yb1—O5^iii	2.332 (3)	C9—C10	1.387 (5)
Yb1—O6^iii	2.498 (3)	C9—H9	0.9300
Yb1—N3	2.527 (4)	C10—C11	1.482 (6)
Yb1—N1	2.526 (4)	C11—C12	1.378 (6)
Yb1—N2	2.539 (3)	C12—C13	1.378 (7)
Yb1—O1^ii	2.582 (5)	C12—H12	0.9300
Yb1—C30^iii	2.766 (4)	C13—C14	1.366 (8)
Yb1—C22^ii	2.778 (6)	C13—H13	0.9300
N1—C5	1.343 (6)	C14—C15	1.367 (7)
N1—C1	1.347 (6)	C14—H14	0.9300
N2—C6	1.347 (5)	C15—H15	0.9300
N2—C10	1.343 (5)	C16—C17	1.383 (6)
N3—C15	1.338 (6)	C16—C21	1.399 (6)
N3—C11	1.339 (5)	C17—C18	1.375 (6)
O1—C22	1.221 (6)	C17—H17	0.9300
O1—Yb1^ii	2.582 (5)	C18—C19	1.375 (7)
O2—C22	1.216 (6)	C18—H18	0.9300
O2—Yb1^ii	2.325 (4)	C19—C20	1.386 (6)
O3—C23	1.250 (5)	C19—H19	0.9300
O4—C23	1.247 (5)	C20—C21	1.386 (6)
O4—Yb1^i	2.222 (3)	C20—H20	0.9300
O5—C30	1.267 (5)	C21—C22	1.565 (7)
O5—Yb1^iv	2.332 (3)	C22—Yb1^ii	2.778 (6)
O6—C30	1.251 (5)	C23—C24	1.513 (5)
O6—Yb1^iv	2.498 (3)	C24—C25	1.382 (6)
C1—C2	1.369 (7)	C24—C29	1.390 (5)
C1—H1	0.9300	C25—C26	1.377 (5)
C2—C3	1.381 (8)	C25—H25	0.9300
C2—H2	0.9300	C26—C27	1.385 (6)
C3—C4	1.375 (7)	C26—H26	0.9300
C3—H3	0.9300	C27—C28	1.382 (6)
C4—C5	1.387 (6)	C27—C30	1.499 (5)
C4—H4	0.9300	C28—C29	1.390 (6)
C5—C6	1.482 (6)	C28—H28	0.9300
C6—C7	1.379 (6)	C29—H29	0.9300
C7—C8	1.400 (6)	C30—Yb1^iv	2.766 (4)
O4^i—Yb1—O3	85.11 (10)	N1—C5—C6	115.6 (4)
O4^i—Yb1—O2^ii	128.49 (12)	C4—C5—C6	122.0 (4)
O3—Yb1—O2^ii	82.17 (12)	N2—C6—C7	122.5 (4)
O4^i—Yb1—O5^iii	80.96 (11)	N2—C6—C5	116.6 (4)
O3—Yb1—O5^iii	130.71 (11)	C7—C6—C5	120.8 (4)
O2^ii—Yb1—O5^iii	140.98 (12)	C6—C7—C8	119.8 (4)
O4^i—Yb1—O6^iii	79.26 (11)	C6—C7—H7	120.1
O3—Yb1—O6^iii	77.15 (10)	C8—C7—H7	120.1
O2^ii—Yb1—O6^iii	143.68 (12)	C9—C8—C7	117.0 (4)
O5^iii—Yb1—O6^iii	53.90 (10)	C9—C8—C16	123.3 (4)
O4^i—Yb1—N3	77.29 (11)	C7—C8—C16	119.6 (4)
O3—Yb1—N3	146.57 (11)	C8—C9—C10	120.5 (4)
O2^ii—Yb1—N3	86.85 (13)	C8—C9—H9	119.8
O5^iii—Yb1—N3	74.52 (11)	C10—C9—H9	119.8
O6^iii—Yb1—N3	125.81 (10)	N2—C10—C9	122.2 (4)
O4^i—Yb1—N1	150.28 (11)	N2—C10—C11	115.5 (3)
O3—Yb1—N1	79.42 (11)	C9—C10—C11	122.3 (4)
O2^ii—Yb1—N1	74.42 (12)	N3—C11—C12	121.9 (4)
O5^iii—Yb1—N1	90.08 (11)	N3—C11—C10	116.4 (4)
O6^iii—Yb1—N1	72.66 (11)	C12—C11—C10	121.6 (4)
N3—Yb1—N1	127.59 (11)	C11—C12—C13	119.9 (5)
O4^i—Yb1—N2	136.37 (10)	C11—C12—H12	120.1
O3—Yb1—N2	138.45 (10)	C13—C12—H12	120.1
O2^ii—Yb1—N2	69.91 (12)	C14—C13—C12	118.3 (5)
O5^iii—Yb1—N2	71.10 (10)	C14—C13—H13	120.9
O6^iii—Yb1—N2	107.94 (10)	C12—C13—H13	120.9
N3—Yb1—N2	63.53 (10)	C13—C14—C15	118.9 (5)
N1—Yb1—N2	64.08 (10)	C13—C14—H14	120.5
O4^i—Yb1—O1^ii	77.10 (12)	C15—C14—H14	120.5
O3—Yb1—O1^ii	76.10 (14)	N3—C15—C14	123.8 (5)
O2^ii—Yb1—O1^ii	51.40 (13)	N3—C15—H15	118.1
O5^iii—Yb1—O1^ii	143.47 (13)	C14—C15—H15	118.1
O6^iii—Yb1—O1^ii	145.47 (13)	C17—C16—C21	119.4 (4)
N3—Yb1—O1^ii	72.40 (13)	C17—C16—C8	118.7 (4)
N1—Yb1—O1^ii	122.55 (12)	C21—C16—C8	121.9 (4)
N2—Yb1—O1^ii	106.54 (12)	C18—C17—C16	120.8 (4)
O4^i—Yb1—C30^iii	77.36 (11)	C18—C17—H17	119.6
O3—Yb1—C30^iii	103.67 (12)	C16—C17—H17	119.6
O2^ii—Yb1—C30^iii	154.12 (12)	C17—C18—C19	120.2 (4)
O5^iii—Yb1—C30^iii	27.10 (11)	C17—C18—H18	119.9
O6^iii—Yb1—C30^iii	26.87 (11)	C19—C18—H18	119.9
N3—Yb1—C30^iii	99.94 (11)	C18—C19—C20	119.6 (4)
N1—Yb1—C30^iii	81.83 (11)	C18—C19—H19	120.2
N2—Yb1—C30^iii	90.67 (11)	C20—C19—H19	120.2
O1^ii—Yb1—C30^iii	154.38 (12)	C21—C20—C19	120.9 (4)
O4^i—Yb1—C22^ii	102.91 (12)	C21—C20—H20	119.6
O3—Yb1—C22^ii	75.34 (13)	C19—C20—H20	119.6
O2^ii—Yb1—C22^ii	25.66 (12)	C20—C21—C16	119.0 (4)
O5^iii—Yb1—C22^ii	153.91 (13)	C20—C21—C22	118.9 (4)
O6^iii—Yb1—C22^ii	152.07 (13)	C16—C21—C22	120.8 (4)
N3—Yb1—C22^ii	81.14 (14)	O2—C22—O1	122.9 (6)
N1—Yb1—C22^ii	97.54 (13)	O2—C22—C21	117.1 (4)
N2—Yb1—C22^ii	89.84 (12)	O1—C22—C21	119.1 (5)
O1^ii—Yb1—C22^ii	25.99 (13)	O2—C22—Yb1^ii	55.9 (3)
C30^iii—Yb1—C22^ii	178.92 (14)	O1—C22—Yb1^ii	68.0 (3)
C5—N1—C1	117.0 (4)	C21—C22—Yb1^ii	159.4 (4)
C5—N1—Yb1	121.1 (3)	O4—C23—O3	125.0 (4)
C1—N1—Yb1	121.2 (3)	O4—C23—C24	117.4 (3)
C6—N2—C10	117.8 (3)	O3—C23—C24	117.6 (3)
C6—N2—Yb1	120.5 (3)	C25—C24—C29	119.6 (3)
C10—N2—Yb1	120.7 (2)	C25—C24—C23	120.3 (3)
C15—N3—C11	117.2 (4)	C29—C24—C23	120.1 (3)
C15—N3—Yb1	121.1 (3)	C24—C25—C26	120.5 (4)
C11—N3—Yb1	121.6 (3)	C24—C25—H25	119.8
C22—O1—Yb1^ii	86.0 (4)	C26—C25—H25	119.8
C22—O2—Yb1^ii	98.5 (3)	C27—C26—C25	120.5 (4)
C23—O3—Yb1	159.1 (3)	C27—C26—H26	119.8
C23—O4—Yb1^i	150.4 (3)	C25—C26—H26	119.8
C30—O5—Yb1^iv	95.9 (2)	C28—C27—C26	119.2 (3)
C30—O6—Yb1^iv	88.6 (2)	C28—C27—C30	122.4 (4)
N1—C1—C2	124.1 (5)	C26—C27—C30	118.3 (4)
N1—C1—H1	117.9	C27—C28—C29	120.6 (4)
C2—C1—H1	117.9	C27—C28—H28	119.7
C1—C2—C3	118.0 (4)	C29—C28—H28	119.7
C1—C2—H2	121.0	C28—C29—C24	119.7 (4)
C3—C2—H2	121.0	C28—C29—H29	120.2
C4—C3—C2	119.4 (5)	C24—C29—H29	120.2
C4—C3—H3	120.3	O6—C30—O5	121.2 (3)
C2—C3—H3	120.3	O6—C30—C27	120.6 (4)
C3—C4—C5	119.1 (5)	O5—C30—C27	118.2 (3)
C3—C4—H4	120.5	O6—C30—Yb1^iv	64.5 (2)
C5—C4—H4	120.5	O5—C30—Yb1^iv	56.99 (19)
N1—C5—C4	122.3 (4)	C27—C30—Yb1^iv	172.7 (3)
O4^i—Yb1—N1—C5	−149.3 (3)	N1—C5—C6—N2	−15.6 (5)
O3—Yb1—N1—C5	150.8 (3)	C4—C5—C6—N2	166.9 (4)
O2^ii—Yb1—N1—C5	66.1 (3)	N1—C5—C6—C7	160.0 (4)
O5^iii—Yb1—N1—C5	−77.6 (3)	C4—C5—C6—C7	−17.5 (6)
O6^iii—Yb1—N1—C5	−129.5 (3)	N2—C6—C7—C8	3.8 (6)
N3—Yb1—N1—C5	−7.2 (4)	C5—C6—C7—C8	−171.6 (4)
N2—Yb1—N1—C5	−8.8 (3)	C6—C7—C8—C9	−4.6 (6)
O1^ii—Yb1—N1—C5	85.0 (3)	C6—C7—C8—C16	171.2 (4)
C30^iii—Yb1—N1—C5	−103.5 (3)	C7—C8—C9—C10	0.7 (6)
C22^ii—Yb1—N1—C5	77.3 (3)	C16—C8—C9—C10	−174.9 (4)
O4^i—Yb1—N1—C1	40.5 (4)	C6—N2—C10—C9	−5.4 (6)
O3—Yb1—N1—C1	−19.4 (3)	Yb1—N2—C10—C9	163.3 (3)
O2^ii—Yb1—N1—C1	−104.1 (3)	C6—N2—C10—C11	173.8 (3)
O5^iii—Yb1—N1—C1	112.2 (3)	Yb1—N2—C10—C11	−17.5 (4)
O6^iii—Yb1—N1—C1	60.4 (3)	C8—C9—C10—N2	4.4 (6)
N3—Yb1—N1—C1	−177.4 (3)	C8—C9—C10—C11	−174.7 (4)
N2—Yb1—N1—C1	−179.0 (4)	C15—N3—C11—C12	−1.9 (7)
O1^ii—Yb1—N1—C1	−85.2 (3)	Yb1—N3—C11—C12	177.8 (4)
C30^iii—Yb1—N1—C1	86.3 (3)	C15—N3—C11—C10	−179.2 (4)
C22^ii—Yb1—N1—C1	−92.8 (3)	Yb1—N3—C11—C10	0.4 (5)
O4^i—Yb1—N2—C6	152.6 (3)	N2—C10—C11—N3	11.1 (5)
O3—Yb1—N2—C6	−31.4 (4)	C9—C10—C11—N3	−169.8 (4)
O2^ii—Yb1—N2—C6	−82.2 (3)	N2—C10—C11—C12	−166.3 (4)
O5^iii—Yb1—N2—C6	99.4 (3)	C9—C10—C11—C12	12.8 (7)
O6^iii—Yb1—N2—C6	59.4 (3)	N3—C11—C12—C13	1.8 (8)
N3—Yb1—N2—C6	−178.9 (3)	C10—C11—C12—C13	179.0 (5)
N1—Yb1—N2—C6	−0.3 (3)	C11—C12—C13—C14	−0.1 (9)
O1^ii—Yb1—N2—C6	−118.9 (3)	C12—C13—C14—C15	−1.2 (9)
C30^iii—Yb1—N2—C6	80.3 (3)	C11—N3—C15—C14	0.4 (7)
C22^ii—Yb1—N2—C6	−98.7 (3)	Yb1—N3—C15—C14	−179.2 (4)
O4^i—Yb1—N2—C10	−15.8 (4)	C13—C14—C15—N3	1.1 (9)
O3—Yb1—N2—C10	160.2 (3)	C9—C8—C16—C17	51.8 (6)
O2^ii—Yb1—N2—C10	109.4 (3)	C7—C8—C16—C17	−123.7 (4)
O5^iii—Yb1—N2—C10	−69.0 (3)	C9—C8—C16—C21	−129.2 (5)
O6^iii—Yb1—N2—C10	−109.0 (3)	C7—C8—C16—C21	55.3 (6)
N3—Yb1—N2—C10	12.7 (3)	C21—C16—C17—C18	−0.9 (7)
N1—Yb1—N2—C10	−168.7 (3)	C8—C16—C17—C18	178.2 (4)
O1^ii—Yb1—N2—C10	72.7 (3)	C16—C17—C18—C19	−1.6 (7)
C30^iii—Yb1—N2—C10	−88.1 (3)	C17—C18—C19—C20	1.9 (7)
C22^ii—Yb1—N2—C10	92.9 (3)	C18—C19—C20—C21	0.3 (8)
O4^i—Yb1—N3—C15	−26.4 (3)	C19—C20—C21—C16	−2.7 (7)
O3—Yb1—N3—C15	33.6 (4)	C19—C20—C21—C22	164.2 (5)
O2^ii—Yb1—N3—C15	104.2 (4)	C17—C16—C21—C20	3.0 (7)
O5^iii—Yb1—N3—C15	−110.4 (4)	C8—C16—C21—C20	−176.1 (4)
O6^iii—Yb1—N3—C15	−92.9 (4)	C17—C16—C21—C22	−163.7 (4)
N1—Yb1—N3—C15	171.8 (3)	C8—C16—C21—C22	17.3 (7)
N2—Yb1—N3—C15	173.3 (4)	Yb1^ii—O2—C22—O1	−12.1 (6)
O1^ii—Yb1—N3—C15	53.9 (4)	Yb1^ii—O2—C22—C21	157.4 (4)
C30^iii—Yb1—N3—C15	−100.9 (4)	Yb1^ii—O1—C22—O2	10.8 (6)
C22^ii—Yb1—N3—C15	79.1 (4)	Yb1^ii—O1—C22—C21	−158.5 (5)
O4^i—Yb1—N3—C11	154.0 (3)	C20—C21—C22—O2	−142.1 (5)
O3—Yb1—N3—C11	−146.0 (3)	C16—C21—C22—O2	24.6 (7)
O2^ii—Yb1—N3—C11	−75.4 (3)	C20—C21—C22—O1	27.8 (8)
O5^iii—Yb1—N3—C11	70.0 (3)	C16—C21—C22—O1	−165.5 (5)
O6^iii—Yb1—N3—C11	87.4 (3)	C20—C21—C22—Yb1^ii	−77.4 (9)
N1—Yb1—N3—C11	−7.8 (4)	C16—C21—C22—Yb1^ii	89.3 (9)
N2—Yb1—N3—C11	−6.3 (3)	Yb1^i—O4—C23—O3	43.8 (8)
O1^ii—Yb1—N3—C11	−125.7 (3)	Yb1^i—O4—C23—C24	−138.6 (4)
C30^iii—Yb1—N3—C11	79.5 (3)	Yb1—O3—C23—O4	−92.5 (8)
C22^ii—Yb1—N3—C11	−100.6 (3)	Yb1—O3—C23—C24	89.8 (8)
O4^i—Yb1—O3—C23	69.1 (7)	O4—C23—C24—C25	−172.1 (4)
O2^ii—Yb1—O3—C23	−60.9 (7)	O3—C23—C24—C25	5.7 (6)
O5^iii—Yb1—O3—C23	142.8 (7)	O4—C23—C24—C29	9.9 (6)
O6^iii—Yb1—O3—C23	149.2 (8)	O3—C23—C24—C29	−172.3 (4)
N3—Yb1—O3—C23	11.1 (8)	C29—C24—C25—C26	0.8 (6)
N1—Yb1—O3—C23	−136.4 (8)	C23—C24—C25—C26	−177.2 (4)
N2—Yb1—O3—C23	−108.2 (7)	C24—C25—C26—C27	0.6 (7)
O1^ii—Yb1—O3—C23	−8.8 (7)	C25—C26—C27—C28	−1.5 (6)
C30^iii—Yb1—O3—C23	144.8 (7)	C25—C26—C27—C30	176.7 (4)
C22^ii—Yb1—O3—C23	−35.6 (7)	C26—C27—C28—C29	0.9 (6)
C5—N1—C1—C2	−1.7 (7)	C30—C27—C28—C29	−177.2 (4)
Yb1—N1—C1—C2	168.8 (4)	C27—C28—C29—C24	0.6 (6)
N1—C1—C2—C3	−1.4 (8)	C25—C24—C29—C28	−1.4 (6)
C1—C2—C3—C4	2.2 (8)	C23—C24—C29—C28	176.6 (4)
C2—C3—C4—C5	0.0 (8)	Yb1^iv—O6—C30—O5	5.9 (4)
C1—N1—C5—C4	4.1 (6)	Yb1^iv—O6—C30—C27	−174.1 (3)
Yb1—N1—C5—C4	−166.4 (4)	Yb1^iv—O5—C30—O6	−6.4 (4)
C1—N1—C5—C6	−173.4 (4)	Yb1^iv—O5—C30—C27	173.6 (3)
Yb1—N1—C5—C6	16.1 (5)	C28—C27—C30—O6	−14.4 (6)
C3—C4—C5—N1	−3.4 (8)	C26—C27—C30—O6	167.5 (4)
C3—C4—C5—C6	174.0 (5)	C28—C27—C30—O5	165.6 (4)
C10—N2—C6—C7	1.3 (6)	C26—C27—C30—O5	−12.5 (6)
Yb1—N2—C6—C7	−167.5 (3)	C28—C27—C30—Yb1^iv	−147 (2)
C10—N2—C6—C5	176.8 (3)	C26—C27—C30—Yb1^iv	35 (2)
Yb1—N2—C6—C5	8.1 (5)

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