One-dimensional copper(II) coordination polymers based on 1,3-bis­(pyridin-4-yl)propane and di­imine ligands

Two one-dimensional (1D) coordination polymers (CPs), namely catena-poly[[[aqua­(2,2′-bi­pyridine-κ²N,N′)(nitrato-κO)copper(II)]-μ-1,3-bis­(pyridin-4-yl)propane-κ²N:N′] nitrate], {[Cu(NO₃)(C₁₀H₈N₂)(C₁₃H₁₄N₂)(H₂O)]·NO₃}_n (1), and catena-poly[[[aqua­(nitrato-κO)(1,10-phenanthroline-κ²N,N′)copper(II)]-μ-1,3-bis­(pyridin-4-yl)propane-κ²N:N′] nitrate], {[Cu(NO₃)(C₁₂H₈N₂)(C₁₃H₁₄N₂)(H₂O)]·NO₃}_n (2), have been synthesized using [Cu(NO₃)(NN)(H₂O)₂]NO₃, where NN = 2,2′-bi­pyridine (bpy) or 1,10-phenanthroline (phen), as a linker in a 1:1 molar ratio. The CPs were characterized by elemental analysis, IR spectroscopy, thermogravimetric analysis and single-crystal X-ray structure determination. The 1,3-bis­(pyridin-4-yl)propane (dpp) ligand acts as a bridging ligand, leading to the formation of a 1D polymer. The octa­hedral coordination sphere around copper consists of two N atoms from bpy for 1 or phen for 2, two N atoms from dpp, one O atom from water and one O atom from a coordinated nitrate anion. Each structure contains two crystallographically independent chains in the asymmetric unit and the chains are linked via hydrogen bonds into a three-dimensional network.

Computing details

For both structures, data collection: APEX3 (Bruker, 2010); cell refinement: APEX3 (Bruker, 2010); data reduction: APEX3 (Bruker, 2010); program(s) used to solve structure: SHELXT2014 (Sheldrick, 2015a); program(s) used to refine structure: SHELXL2018 (Sheldrick, 2015b); molecular graphics: OLEX2 (Dolomanov et al., 2009); software used to prepare material for publication: OLEX2 (Dolomanov et al., 2009).

catena-Poly[[[aqua(2,2'-bipyridine-κ²N,N')(nitrato-κO)copper(II)]-µ-1,3-bis(pyridin-4-yl)propane-κ²N:N'] nitrate] (1)

Crystal data

[Cu(NO3)(C10H8N2)(C13H14N2)(H2O)]NO3	F(000) = 2312
Mr = 560.03	Dx = 1.564 Mg m^−3
Monoclinic, P21/n	Cu Kα radiation, λ = 1.54178 Å
a = 15.7821 (13) Å	Cell parameters from 6676 reflections
b = 16.2877 (14) Å	θ = 65.0–3.3°
c = 19.1051 (15) Å	µ = 1.80 mm^−1
β = 104.457 (3)°	T = 296 K
V = 4755.5 (7) Å^3	Block, blue
Z = 8	0.28 × 0.22 × 0.18 mm

Data collection

Bruker X8 Proteum diffractometer	7847 independent reflections
Radiation source: Bruker MicroStar microfocus rotating anode	6676 reflections with I > 2σ(I)
Detector resolution: 18.4 pixels mm^-1	Rint = 0.064
φ and ω scans	θmax = 65.0°, θmin = 3.3°
Absorption correction: multi-scan (SADABS; Bruker, 2010)	h = −18→17
Tmin = 0.632, Tmax = 0.737	k = −19→18
34083 measured reflections	l = −21→22

Refinement

Refinement on F^2	Primary atom site location: iterative
Least-squares matrix: full	Hydrogen site location: mixed
R[F^2 > 2σ(F^2)] = 0.053	H-atom parameters constrained
wR(F^2) = 0.151	w = 1/[σ^2(Fo^2) + (0.102P)^2 + 1.4684P] where P = (Fo^2 + 2Fc^2)/3
S = 1.04	(Δ/σ)max = 0.001
7847 reflections	Δρmax = 0.56 e Å^−3
682 parameters	Δρmin = −0.43 e Å^−3
51 restraints

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. Single-crystal data of coordination polymers 1 and 2 was collected on a Bruker X8 Proteum diffractometer equipped with an X-ray generator operating at 45 kV and 10 mA, using Cu-Kα radiation (?=1.54178 Å). The complete collected data sets were processed using SAINT PLUS ?(Bruker, 2010)?. The structure of the coordination polymers 1 and 2 was solved on Olex2 ?(Dolomanov et al., 2009)? using SHELXT program ?(Sheldrick, 2015a)? and refined (full matrix least-squares refinement on F²) using SHELXL program ?(Sheldrick, 2015b)?. All non-hydrogen atoms were refined anisotropically.

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

	x	y	z	Uiso*/Ueq	Occ. (<1)
Cu1	0.76462 (3)	0.32048 (3)	0.46767 (2)	0.01942 (15)
O1	0.89807 (12)	0.39860 (13)	0.47564 (11)	0.0253 (5)
H1A	0.929369	0.374156	0.451767	0.038*
H1B	0.926362	0.402220	0.519729	0.038*
N1	0.71930 (14)	0.36489 (14)	0.36735 (11)	0.0184 (5)
N2	0.82452 (14)	0.24119 (14)	0.41453 (12)	0.0191 (5)
N3	0.70323 (14)	0.40533 (15)	0.51370 (11)	0.0188 (5)
N4	0.68751 (15)	0.77299 (15)	0.93291 (11)	0.0205 (5)
C1	0.66136 (18)	0.42586 (18)	0.34762 (15)	0.0230 (6)
H1	0.644046	0.455423	0.383325	0.028*
C2	0.62645 (19)	0.4463 (2)	0.27615 (16)	0.0295 (7)
H2	0.586343	0.489017	0.263887	0.035*
C3	0.6520 (2)	0.4024 (2)	0.22321 (16)	0.0314 (7)
H3	0.628432	0.414282	0.174623	0.038*
C4	0.71317 (19)	0.34067 (19)	0.24330 (15)	0.0255 (6)
H4	0.732209	0.311193	0.208422	0.031*
C5	0.74580 (18)	0.32311 (18)	0.31586 (15)	0.0203 (6)
C6	0.80993 (17)	0.25645 (17)	0.34311 (14)	0.0198 (6)
C7	0.85315 (18)	0.21395 (19)	0.29996 (16)	0.0254 (6)
H7	0.842702	0.226156	0.250994	0.030*
C8	0.91212 (19)	0.1530 (2)	0.33010 (17)	0.0300 (7)
H8	0.941984	0.123854	0.301908	0.036*
C9	0.92571 (19)	0.1365 (2)	0.40322 (17)	0.0305 (7)
H9	0.964012	0.095094	0.424732	0.037*
C10	0.88172 (19)	0.18218 (19)	0.44364 (16)	0.0264 (7)
H10	0.892097	0.171685	0.492909	0.032*
C11	0.74239 (18)	0.47725 (19)	0.53554 (15)	0.0242 (6)
H11	0.797624	0.486891	0.528222	0.029*
C12	0.70482 (18)	0.53708 (18)	0.56809 (15)	0.0238 (6)
H12	0.734625	0.585863	0.582680	0.029*
C13	0.62164 (17)	0.52480 (18)	0.57937 (13)	0.0187 (6)
C14	0.58247 (17)	0.44955 (17)	0.55787 (14)	0.0194 (6)
H14	0.527638	0.437826	0.565169	0.023*
C15	0.62455 (17)	0.39236 (17)	0.52582 (14)	0.0191 (6)
H15	0.597012	0.342357	0.511931	0.023*
C16	0.57782 (18)	0.59026 (19)	0.61267 (15)	0.0232 (6)
H16A	0.518967	0.572397	0.611905	0.028*
H16B	0.573085	0.639540	0.583440	0.028*
C17	0.62595 (18)	0.61136 (19)	0.69064 (15)	0.0229 (6)
H17A	0.625040	0.564374	0.721638	0.027*
H17B	0.686513	0.624576	0.692925	0.027*
C18	0.5821 (2)	0.6840 (2)	0.71672 (15)	0.0281 (7)
H18A	0.581937	0.729391	0.683835	0.034*
H18B	0.521592	0.669497	0.713218	0.034*
C19	0.62143 (17)	0.71350 (18)	0.79183 (14)	0.0205 (6)
C20	0.59576 (18)	0.78897 (19)	0.81388 (15)	0.0245 (6)
H20	0.555326	0.820880	0.781388	0.029*
C21	0.62937 (19)	0.81674 (19)	0.88284 (15)	0.0242 (6)
H21	0.611499	0.867729	0.895760	0.029*
C22	0.68295 (19)	0.66974 (18)	0.84326 (15)	0.0237 (6)
H22	0.703192	0.619368	0.831202	0.028*
C23	0.71395 (18)	0.70095 (18)	0.91210 (15)	0.0229 (6)
H23	0.755006	0.670590	0.945477	0.027*
Cu2	0.25077 (3)	0.09524 (3)	0.46043 (2)	0.02062 (15)
O9	0.13242 (13)	0.00385 (14)	0.45119 (10)	0.0300 (5)
O10	0.06893 (14)	0.00216 (14)	0.33672 (11)	0.0335 (5)
O11	0.02177 (14)	−0.07542 (15)	0.41070 (12)	0.0375 (6)
N7	0.20586 (15)	0.14060 (14)	0.36041 (12)	0.0194 (5)
N8	0.31699 (14)	0.02181 (14)	0.40839 (12)	0.0196 (5)
N9	0.19811 (14)	0.18680 (14)	0.50644 (12)	0.0188 (5)
N10	0.20056 (15)	0.54893 (15)	0.93954 (11)	0.0199 (5)
N11	0.07384 (14)	−0.02322 (15)	0.39836 (12)	0.0204 (5)
C24	0.14395 (18)	0.19798 (18)	0.34033 (15)	0.0227 (6)
H24	0.121966	0.223516	0.375621	0.027*
C25	0.1114 (2)	0.22069 (19)	0.26876 (16)	0.0297 (7)
H25	0.068199	0.260632	0.256178	0.036*
C26	0.1442 (2)	0.1831 (2)	0.21671 (16)	0.0311 (7)
H26	0.123857	0.197776	0.168371	0.037*
C27	0.2080 (2)	0.1232 (2)	0.23707 (15)	0.0263 (7)
H27	0.230695	0.096955	0.202514	0.032*
C28	0.23740 (18)	0.10298 (17)	0.30915 (14)	0.0202 (6)
C29	0.30196 (17)	0.03696 (18)	0.33669 (14)	0.0210 (6)
C30	0.34363 (19)	−0.0076 (2)	0.29361 (16)	0.0276 (7)
H30	0.332592	0.003445	0.244393	0.033*
C31	0.4018 (2)	−0.0686 (2)	0.32425 (17)	0.0335 (7)
H31	0.429982	−0.099376	0.295801	0.040*
C32	0.41791 (19)	−0.0836 (2)	0.39787 (17)	0.0316 (7)
H32	0.457010	−0.124342	0.419506	0.038*
C33	0.37487 (18)	−0.03695 (19)	0.43831 (16)	0.0260 (7)
H33	0.386090	−0.046304	0.487802	0.031*
C34	0.23490 (18)	0.26168 (18)	0.51139 (15)	0.0230 (6)
H34	0.281409	0.270512	0.490500	0.028*
C35	0.20599 (18)	0.32578 (19)	0.54638 (15)	0.0234 (6)
H35	0.234512	0.376173	0.550524	0.028*
C36	0.13432 (17)	0.31539 (17)	0.57552 (13)	0.0188 (6)
C37	0.09692 (18)	0.23760 (18)	0.57011 (14)	0.0220 (6)
H37	0.049335	0.227597	0.589410	0.026*
C38	0.13048 (18)	0.17511 (18)	0.53602 (14)	0.0202 (6)
H38	0.105270	0.123234	0.533547	0.024*
C39	0.09997 (19)	0.38561 (19)	0.61078 (15)	0.0242 (6)
H39A	0.038661	0.375706	0.608216	0.029*
H39B	0.103514	0.435203	0.583540	0.029*
C40	0.14819 (18)	0.40022 (18)	0.68991 (14)	0.0204 (6)
H40A	0.141165	0.353072	0.718971	0.024*
H40B	0.210161	0.408061	0.693994	0.024*
C41	0.10991 (19)	0.47638 (19)	0.71656 (14)	0.0243 (6)
H41A	0.118882	0.522373	0.686963	0.029*
H41B	0.047242	0.468390	0.707907	0.029*
C42	0.14459 (17)	0.50037 (18)	0.79457 (14)	0.0196 (6)
C43	0.11900 (17)	0.57435 (18)	0.81867 (15)	0.0222 (6)
H43	0.082659	0.609438	0.786085	0.027*
C44	0.14666 (18)	0.59647 (18)	0.89011 (15)	0.0233 (6)
H44	0.127499	0.646021	0.904872	0.028*
C45	0.20112 (17)	0.45187 (17)	0.84600 (14)	0.0202 (6)
H45	0.221268	0.402100	0.832551	0.024*
C46	0.22695 (18)	0.47786 (18)	0.91658 (14)	0.0217 (6)
H46	0.264522	0.444544	0.950013	0.026*
O2	0.63192 (14)	0.21796 (14)	0.45119 (11)	0.0329 (5)
O3	0.52613 (15)	0.13997 (15)	0.39361 (13)	0.0387 (6)
O4	0.60018 (13)	0.21122 (14)	0.33411 (11)	0.0288 (5)
O5	1.00326 (15)	0.34681 (14)	0.38483 (14)	0.0412 (6)
O6	1.05524 (13)	0.46163 (14)	0.43159 (12)	0.0345 (5)
O7	1.09794 (15)	0.41130 (17)	0.34184 (12)	0.0435 (6)
O8	0.39918 (14)	0.18170 (14)	0.46848 (13)	0.0327 (5)
H8A	0.438541	0.169708	0.446874	0.049*
H8B	0.420708	0.212571	0.504321	0.049*
O12	0.42632 (19)	0.26525 (17)	0.65544 (14)	0.0443 (8)	0.894 (4)
O13	0.4408 (2)	0.31860 (19)	0.55606 (14)	0.0498 (9)	0.894 (4)
O14	0.41364 (19)	0.39584 (16)	0.63842 (18)	0.0485 (9)	0.894 (4)
O15	0.4010 (14)	0.3939 (7)	0.5892 (11)	0.0443 (8)	0.106 (4)
O16	0.4118 (15)	0.3055 (13)	0.6747 (7)	0.0498 (9)	0.106 (4)
O17	0.4717 (14)	0.2814 (11)	0.5876 (12)	0.0485 (9)	0.106 (4)
N5	0.58572 (15)	0.19023 (15)	0.39216 (13)	0.0227 (5)
N6	1.05271 (15)	0.40678 (15)	0.38598 (12)	0.0219 (5)
N12	0.42657 (15)	0.32644 (14)	0.61673 (11)	0.0265 (6)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Cu1	0.0261 (2)	0.0198 (3)	0.0119 (2)	0.00604 (16)	0.00393 (17)	0.00192 (15)
O1	0.0242 (10)	0.0293 (12)	0.0237 (10)	−0.0045 (8)	0.0087 (8)	−0.0051 (9)
N1	0.0194 (11)	0.0206 (13)	0.0143 (11)	−0.0015 (9)	0.0025 (9)	0.0024 (9)
N2	0.0207 (11)	0.0160 (12)	0.0202 (12)	−0.0014 (9)	0.0041 (9)	−0.0009 (9)
N3	0.0215 (11)	0.0227 (13)	0.0119 (11)	0.0021 (9)	0.0033 (9)	0.0006 (9)
N4	0.0248 (11)	0.0223 (14)	0.0140 (11)	−0.0014 (10)	0.0043 (9)	−0.0002 (9)
C1	0.0247 (14)	0.0193 (15)	0.0240 (15)	0.0021 (12)	0.0041 (11)	0.0046 (12)
C2	0.0295 (15)	0.0296 (18)	0.0256 (16)	0.0038 (13)	−0.0005 (12)	0.0098 (13)
C3	0.0364 (17)	0.0346 (19)	0.0183 (15)	−0.0060 (14)	−0.0022 (12)	0.0074 (13)
C4	0.0327 (15)	0.0271 (17)	0.0163 (14)	−0.0045 (13)	0.0054 (12)	−0.0011 (12)
C5	0.0216 (13)	0.0213 (15)	0.0168 (14)	−0.0068 (11)	0.0028 (11)	−0.0005 (11)
C6	0.0223 (13)	0.0173 (15)	0.0193 (14)	−0.0050 (11)	0.0042 (11)	−0.0053 (11)
C7	0.0277 (15)	0.0256 (17)	0.0244 (15)	−0.0048 (13)	0.0094 (12)	−0.0065 (12)
C8	0.0251 (15)	0.0279 (18)	0.0374 (18)	−0.0027 (13)	0.0086 (13)	−0.0156 (14)
C9	0.0251 (15)	0.0229 (17)	0.0399 (18)	0.0048 (13)	0.0013 (13)	−0.0087 (14)
C10	0.0254 (15)	0.0252 (17)	0.0245 (15)	0.0027 (12)	−0.0015 (12)	−0.0027 (12)
C11	0.0229 (14)	0.0252 (17)	0.0270 (15)	−0.0026 (12)	0.0111 (12)	−0.0027 (12)
C12	0.0246 (14)	0.0208 (16)	0.0257 (15)	−0.0057 (12)	0.0057 (11)	−0.0050 (12)
C13	0.0192 (13)	0.0247 (15)	0.0102 (12)	0.0018 (11)	0.0000 (10)	0.0019 (11)
C14	0.0166 (12)	0.0255 (16)	0.0162 (13)	−0.0019 (11)	0.0041 (10)	0.0001 (11)
C15	0.0229 (14)	0.0153 (14)	0.0161 (13)	−0.0020 (11)	−0.0008 (10)	0.0020 (10)
C16	0.0230 (14)	0.0269 (17)	0.0188 (14)	0.0019 (12)	0.0035 (11)	−0.0038 (12)
C17	0.0267 (14)	0.0224 (16)	0.0177 (14)	0.0035 (12)	0.0021 (11)	−0.0024 (11)
C18	0.0308 (16)	0.0318 (18)	0.0181 (15)	0.0061 (13)	−0.0005 (12)	−0.0058 (12)
C19	0.0210 (13)	0.0232 (16)	0.0172 (14)	−0.0004 (11)	0.0046 (10)	−0.0021 (11)
C20	0.0261 (14)	0.0259 (16)	0.0189 (14)	0.0070 (12)	0.0005 (11)	−0.0014 (12)
C21	0.0289 (15)	0.0219 (16)	0.0215 (15)	0.0033 (12)	0.0058 (12)	−0.0047 (12)
C22	0.0302 (15)	0.0184 (15)	0.0209 (15)	0.0024 (12)	0.0035 (12)	−0.0043 (11)
C23	0.0282 (14)	0.0190 (15)	0.0194 (14)	0.0008 (12)	0.0021 (11)	0.0001 (11)
Cu2	0.0310 (3)	0.0191 (3)	0.0119 (2)	0.00706 (17)	0.00552 (17)	0.00094 (15)
O9	0.0323 (11)	0.0329 (13)	0.0196 (10)	−0.0145 (9)	−0.0031 (8)	−0.0010 (9)
O10	0.0440 (13)	0.0352 (13)	0.0162 (11)	−0.0061 (10)	−0.0020 (9)	0.0046 (9)
O11	0.0305 (11)	0.0409 (14)	0.0367 (13)	−0.0161 (11)	0.0001 (9)	0.0067 (11)
N7	0.0252 (12)	0.0163 (12)	0.0165 (11)	−0.0018 (10)	0.0052 (9)	−0.0009 (9)
N8	0.0230 (11)	0.0169 (12)	0.0183 (12)	−0.0004 (9)	0.0043 (9)	−0.0015 (9)
N9	0.0233 (12)	0.0212 (13)	0.0118 (11)	0.0016 (9)	0.0038 (9)	0.0001 (9)
N10	0.0245 (11)	0.0218 (13)	0.0137 (11)	−0.0024 (10)	0.0050 (9)	−0.0015 (9)
N11	0.0214 (11)	0.0175 (13)	0.0201 (12)	0.0036 (10)	0.0009 (9)	−0.0012 (10)
C24	0.0283 (15)	0.0195 (15)	0.0188 (14)	0.0007 (12)	0.0032 (11)	0.0011 (11)
C25	0.0380 (17)	0.0239 (17)	0.0235 (16)	0.0031 (13)	0.0005 (13)	0.0047 (13)
C26	0.0408 (18)	0.0314 (18)	0.0182 (15)	−0.0007 (14)	0.0020 (13)	0.0058 (13)
C27	0.0354 (16)	0.0293 (17)	0.0152 (14)	−0.0014 (13)	0.0078 (12)	−0.0024 (12)
C28	0.0256 (14)	0.0186 (15)	0.0168 (14)	−0.0049 (11)	0.0060 (11)	−0.0017 (11)
C29	0.0223 (14)	0.0232 (16)	0.0177 (14)	−0.0066 (11)	0.0054 (11)	−0.0047 (11)
C30	0.0297 (15)	0.0330 (18)	0.0214 (15)	−0.0028 (13)	0.0090 (12)	−0.0053 (13)
C31	0.0302 (16)	0.038 (2)	0.0345 (18)	0.0063 (14)	0.0122 (13)	−0.0091 (15)
C32	0.0256 (15)	0.0325 (19)	0.0353 (18)	0.0080 (13)	0.0049 (13)	−0.0041 (14)
C33	0.0261 (15)	0.0265 (17)	0.0237 (15)	0.0053 (12)	0.0026 (12)	−0.0002 (12)
C34	0.0247 (14)	0.0223 (16)	0.0228 (14)	0.0001 (12)	0.0074 (11)	0.0007 (12)
C35	0.0256 (14)	0.0209 (15)	0.0228 (15)	−0.0018 (12)	0.0043 (11)	−0.0030 (11)
C36	0.0219 (13)	0.0213 (15)	0.0099 (12)	0.0038 (11)	−0.0019 (10)	0.0004 (10)
C37	0.0243 (14)	0.0265 (16)	0.0157 (13)	−0.0015 (12)	0.0061 (10)	−0.0002 (11)
C38	0.0257 (14)	0.0194 (15)	0.0142 (13)	−0.0028 (11)	0.0029 (11)	−0.0004 (11)
C39	0.0293 (15)	0.0243 (16)	0.0168 (14)	0.0062 (12)	0.0016 (11)	−0.0028 (12)
C40	0.0250 (14)	0.0203 (15)	0.0153 (13)	0.0035 (11)	0.0039 (11)	−0.0006 (11)
C41	0.0290 (14)	0.0237 (16)	0.0172 (14)	0.0029 (12)	0.0003 (11)	−0.0030 (12)
C42	0.0191 (12)	0.0224 (16)	0.0174 (13)	0.0005 (11)	0.0046 (10)	−0.0016 (11)
C43	0.0223 (13)	0.0208 (15)	0.0213 (15)	0.0042 (11)	0.0015 (11)	−0.0001 (12)
C44	0.0284 (15)	0.0199 (16)	0.0221 (15)	0.0032 (12)	0.0071 (12)	−0.0047 (11)
C45	0.0257 (14)	0.0150 (14)	0.0186 (14)	0.0014 (11)	0.0030 (11)	−0.0041 (11)
C46	0.0260 (14)	0.0177 (15)	0.0190 (14)	−0.0008 (11)	0.0011 (11)	0.0016 (11)
O2	0.0378 (12)	0.0340 (13)	0.0230 (11)	−0.0017 (10)	0.0005 (9)	−0.0032 (9)
O3	0.0381 (12)	0.0366 (14)	0.0462 (14)	−0.0135 (11)	0.0194 (10)	−0.0117 (11)
O4	0.0346 (11)	0.0308 (12)	0.0215 (11)	0.0031 (9)	0.0078 (9)	0.0029 (9)
O5	0.0418 (13)	0.0264 (13)	0.0609 (16)	−0.0131 (11)	0.0233 (11)	−0.0155 (11)
O6	0.0312 (11)	0.0335 (13)	0.0374 (13)	−0.0059 (10)	0.0059 (9)	−0.0190 (10)
O7	0.0395 (13)	0.0665 (19)	0.0300 (13)	−0.0066 (12)	0.0187 (11)	−0.0029 (11)
O8	0.0298 (11)	0.0314 (13)	0.0401 (13)	−0.0072 (9)	0.0150 (10)	−0.0118 (10)
O12	0.0659 (18)	0.0340 (17)	0.0288 (14)	−0.0218 (14)	0.0039 (12)	0.0037 (12)
O13	0.072 (2)	0.053 (2)	0.0325 (16)	−0.0390 (16)	0.0280 (15)	−0.0198 (14)
O14	0.0504 (16)	0.0329 (17)	0.063 (2)	0.0014 (13)	0.0157 (15)	−0.0180 (14)
O15	0.0659 (18)	0.0340 (17)	0.0288 (14)	−0.0218 (14)	0.0039 (12)	0.0037 (12)
O16	0.072 (2)	0.053 (2)	0.0325 (16)	−0.0390 (16)	0.0280 (15)	−0.0198 (14)
O17	0.0504 (16)	0.0329 (17)	0.063 (2)	0.0014 (13)	0.0157 (15)	−0.0180 (14)
N5	0.0210 (12)	0.0188 (13)	0.0272 (14)	0.0031 (10)	0.0038 (10)	−0.0029 (10)
N6	0.0220 (12)	0.0242 (14)	0.0187 (12)	−0.0009 (10)	0.0034 (9)	−0.0016 (10)
N12	0.0257 (13)	0.0334 (16)	0.0199 (13)	−0.0107 (11)	0.0048 (10)	−0.0056 (11)

Geometric parameters (Å, º)

Cu1—N1	2.006 (2)	N7—C24	1.337 (4)
Cu1—N3	2.012 (2)	N7—C28	1.351 (4)
Cu1—N4^i	2.015 (2)	N8—C33	1.348 (4)
Cu1—N2	2.018 (2)	N8—C29	1.353 (4)
Cu1—O1	2.4326 (19)	N9—C38	1.340 (4)
O1—H1A	0.8504	N9—C34	1.344 (4)
O1—H1B	0.8512	N10—C46	1.340 (4)
N1—C1	1.339 (4)	N10—C44	1.347 (4)
N1—C5	1.346 (4)	C24—C25	1.385 (4)
N2—C10	1.341 (4)	C24—H24	0.9300
N2—C6	1.349 (4)	C25—C26	1.374 (5)
N3—C15	1.336 (4)	C25—H25	0.9300
N3—C11	1.341 (4)	C26—C27	1.386 (5)
N4—C23	1.339 (4)	C26—H26	0.9300
N4—C21	1.351 (4)	C27—C28	1.379 (4)
C1—C2	1.380 (4)	C27—H27	0.9300
C1—H1	0.9300	C28—C29	1.484 (4)
C2—C3	1.379 (5)	C29—C30	1.381 (4)
C2—H2	0.9300	C30—C31	1.381 (5)
C3—C4	1.380 (5)	C30—H30	0.9300
C3—H3	0.9300	C31—C32	1.387 (5)
C4—C5	1.383 (4)	C31—H31	0.9300
C4—H4	0.9300	C32—C33	1.378 (4)
C5—C6	1.487 (4)	C32—H32	0.9300
C6—C7	1.380 (4)	C33—H33	0.9300
C7—C8	1.384 (4)	C34—C35	1.377 (4)
C7—H7	0.9300	C34—H34	0.9300
C8—C9	1.386 (5)	C35—C36	1.390 (4)
C8—H8	0.9300	C35—H35	0.9300
C9—C10	1.378 (4)	C36—C37	1.391 (4)
C9—H9	0.9300	C36—C39	1.496 (4)
C10—H10	0.9300	C37—C38	1.383 (4)
C11—C12	1.368 (4)	C37—H37	0.9300
C11—H11	0.9300	C38—H38	0.9300
C12—C13	1.397 (4)	C39—C40	1.532 (4)
C12—H12	0.9300	C39—H39A	0.9700
C13—C14	1.388 (4)	C39—H39B	0.9700
C13—C16	1.496 (4)	C40—C41	1.522 (4)
C14—C15	1.374 (4)	C40—H40A	0.9700
C14—H14	0.9300	C40—H40B	0.9700
C15—H15	0.9300	C41—C42	1.505 (4)
C16—C17	1.533 (4)	C41—H41A	0.9700
C16—H16A	0.9700	C41—H41B	0.9700
C16—H16B	0.9700	C42—C43	1.386 (4)
C17—C18	1.516 (4)	C42—C45	1.396 (4)
C17—H17A	0.9700	C43—C44	1.373 (4)
C17—H17B	0.9700	C43—H43	0.9300
C18—C19	1.494 (4)	C44—H44	0.9300
C18—H18A	0.9700	C45—C46	1.375 (4)
C18—H18B	0.9700	C45—H45	0.9300
C19—C20	1.392 (4)	C46—H46	0.9300
C19—C22	1.393 (4)	O2—N5	1.264 (3)
C20—C21	1.368 (4)	O3—N5	1.252 (3)
C20—H20	0.9300	O4—N5	1.235 (3)
C21—H21	0.9300	O5—N6	1.247 (3)
C22—C23	1.381 (4)	O6—N6	1.242 (3)
C22—H22	0.9300	O7—N6	1.236 (3)
C23—H23	0.9300	O8—H8A	0.8500
Cu2—N7	2.006 (2)	O8—H8B	0.8491
Cu2—N8	2.008 (2)	O12—N12	1.242 (3)
Cu2—N9	2.013 (2)	O13—N12	1.241 (3)
Cu2—N10^ii	2.019 (2)	O14—N12	1.238 (3)
Cu2—O9	2.360 (2)	O15—N12	1.241 (5)
O9—N11	1.266 (3)	O16—N12	1.235 (5)
O10—N11	1.232 (3)	O17—N12	1.247 (5)
O11—N11	1.245 (3)
N1—Cu1—N3	94.26 (9)	N8—Cu2—O9	95.01 (9)
N1—Cu1—N4^i	178.04 (10)	N9—Cu2—O9	95.43 (9)
N3—Cu1—N4^i	87.70 (9)	N10^ii—Cu2—O9	86.68 (8)
N1—Cu1—N2	81.38 (9)	N11—O9—Cu2	133.33 (17)
N3—Cu1—N2	175.45 (9)	C24—N7—C28	118.9 (2)
N4^i—Cu1—N2	96.67 (9)	C24—N7—Cu2	126.15 (19)
N1—Cu1—O1	88.15 (8)	C28—N7—Cu2	114.64 (18)
N3—Cu1—O1	96.73 (8)	C33—N8—C29	119.2 (2)
N4^i—Cu1—O1	91.53 (8)	C33—N8—Cu2	126.47 (19)
N2—Cu1—O1	81.91 (8)	C29—N8—Cu2	114.29 (19)
Cu1—O1—H1A	109.4	C38—N9—C34	118.4 (2)
Cu1—O1—H1B	109.3	C38—N9—Cu2	122.54 (19)
H1A—O1—H1B	109.4	C34—N9—Cu2	119.00 (19)
C1—N1—C5	119.0 (2)	C46—N10—C44	117.4 (2)
C1—N1—Cu1	126.29 (19)	C46—N10—Cu2^iv	123.81 (18)
C5—N1—Cu1	114.48 (18)	C44—N10—Cu2^iv	118.25 (19)
C10—N2—C6	118.6 (2)	O10—N11—O11	121.5 (2)
C10—N2—Cu1	127.0 (2)	O10—N11—O9	120.3 (2)
C6—N2—Cu1	114.07 (18)	O11—N11—O9	118.2 (2)
C15—N3—C11	117.4 (2)	N7—C24—C25	122.3 (3)
C15—N3—Cu1	122.49 (19)	N7—C24—H24	118.9
C11—N3—Cu1	120.07 (18)	C25—C24—H24	118.9
C23—N4—C21	117.3 (2)	C26—C25—C24	118.8 (3)
C23—N4—Cu1^iii	123.04 (18)	C26—C25—H25	120.6
C21—N4—Cu1^iii	119.6 (2)	C24—C25—H25	120.6
N1—C1—C2	122.3 (3)	C25—C26—C27	119.3 (3)
N1—C1—H1	118.9	C25—C26—H26	120.4
C2—C1—H1	118.9	C27—C26—H26	120.4
C3—C2—C1	118.9 (3)	C28—C27—C26	119.2 (3)
C3—C2—H2	120.6	C28—C27—H27	120.4
C1—C2—H2	120.6	C26—C27—H27	120.4
C2—C3—C4	119.1 (3)	N7—C28—C27	121.5 (3)
C2—C3—H3	120.5	N7—C28—C29	114.6 (2)
C4—C3—H3	120.5	C27—C28—C29	123.9 (3)
C3—C4—C5	119.3 (3)	N8—C29—C30	121.2 (3)
C3—C4—H4	120.4	N8—C29—C28	115.0 (2)
C5—C4—H4	120.4	C30—C29—C28	123.8 (3)
N1—C5—C4	121.5 (3)	C31—C30—C29	119.4 (3)
N1—C5—C6	114.9 (2)	C31—C30—H30	120.3
C4—C5—C6	123.6 (3)	C29—C30—H30	120.3
N2—C6—C7	121.8 (3)	C30—C31—C32	119.4 (3)
N2—C6—C5	114.7 (2)	C30—C31—H31	120.3
C7—C6—C5	123.5 (3)	C32—C31—H31	120.3
C6—C7—C8	119.5 (3)	C33—C32—C31	118.7 (3)
C6—C7—H7	120.2	C33—C32—H32	120.6
C8—C7—H7	120.2	C31—C32—H32	120.6
C7—C8—C9	118.5 (3)	N8—C33—C32	122.0 (3)
C7—C8—H8	120.7	N8—C33—H33	119.0
C9—C8—H8	120.7	C32—C33—H33	119.0
C10—C9—C8	119.1 (3)	N9—C34—C35	122.2 (3)
C10—C9—H9	120.4	N9—C34—H34	118.9
C8—C9—H9	120.4	C35—C34—H34	118.9
N2—C10—C9	122.4 (3)	C34—C35—C36	120.2 (3)
N2—C10—H10	118.8	C34—C35—H35	119.9
C9—C10—H10	118.8	C36—C35—H35	119.9
N3—C11—C12	123.0 (3)	C35—C36—C37	117.0 (3)
N3—C11—H11	118.5	C35—C36—C39	120.7 (3)
C12—C11—H11	118.5	C37—C36—C39	122.4 (3)
C11—C12—C13	119.9 (3)	C38—C37—C36	120.0 (3)
C11—C12—H12	120.0	C38—C37—H37	120.0
C13—C12—H12	120.0	C36—C37—H37	120.0
C14—C13—C12	116.6 (3)	N9—C38—C37	122.2 (3)
C14—C13—C16	122.4 (2)	N9—C38—H38	118.9
C12—C13—C16	121.0 (3)	C37—C38—H38	118.9
C15—C14—C13	120.1 (2)	C36—C39—C40	114.6 (2)
C15—C14—H14	119.9	C36—C39—H39A	108.6
C13—C14—H14	119.9	C40—C39—H39A	108.6
N3—C15—C14	123.0 (3)	C36—C39—H39B	108.6
N3—C15—H15	118.5	C40—C39—H39B	108.6
C14—C15—H15	118.5	H39A—C39—H39B	107.6
C13—C16—C17	113.8 (2)	C41—C40—C39	108.4 (2)
C13—C16—H16A	108.8	C41—C40—H40A	110.0
C17—C16—H16A	108.8	C39—C40—H40A	110.0
C13—C16—H16B	108.8	C41—C40—H40B	110.0
C17—C16—H16B	108.8	C39—C40—H40B	110.0
H16A—C16—H16B	107.7	H40A—C40—H40B	108.4
C18—C17—C16	109.8 (2)	C42—C41—C40	117.8 (2)
C18—C17—H17A	109.7	C42—C41—H41A	107.9
C16—C17—H17A	109.7	C40—C41—H41A	107.9
C18—C17—H17B	109.7	C42—C41—H41B	107.9
C16—C17—H17B	109.7	C40—C41—H41B	107.9
H17A—C17—H17B	108.2	H41A—C41—H41B	107.2
C19—C18—C17	116.9 (2)	C43—C42—C45	116.5 (2)
C19—C18—H18A	108.1	C43—C42—C41	119.4 (2)
C17—C18—H18A	108.1	C45—C42—C41	124.1 (3)
C19—C18—H18B	108.1	C44—C43—C42	120.8 (3)
C17—C18—H18B	108.1	C44—C43—H43	119.6
H18A—C18—H18B	107.3	C42—C43—H43	119.6
C20—C19—C22	116.3 (2)	N10—C44—C43	122.3 (3)
C20—C19—C18	119.5 (2)	N10—C44—H44	118.8
C22—C19—C18	124.2 (3)	C43—C44—H44	118.8
C21—C20—C19	120.7 (3)	C46—C45—C42	119.8 (3)
C21—C20—H20	119.6	C46—C45—H45	120.1
C19—C20—H20	119.6	C42—C45—H45	120.1
N4—C21—C20	122.6 (3)	N10—C46—C45	123.1 (3)
N4—C21—H21	118.7	N10—C46—H46	118.4
C20—C21—H21	118.7	C45—C46—H46	118.4
C23—C22—C19	120.2 (3)	H8A—O8—H8B	109.5
C23—C22—H22	119.9	O4—N5—O3	120.6 (2)
C19—C22—H22	119.9	O4—N5—O2	120.5 (2)
N4—C23—C22	122.9 (3)	O3—N5—O2	118.9 (3)
N4—C23—H23	118.5	O7—N6—O6	120.9 (3)
C22—C23—H23	118.5	O7—N6—O5	120.0 (3)
N7—Cu2—N8	81.46 (9)	O6—N6—O5	119.1 (2)
N7—Cu2—N9	93.26 (9)	O14—N12—O13	119.3 (3)
N8—Cu2—N9	168.63 (10)	O16—N12—O15	120.7 (5)
N7—Cu2—N10^ii	178.30 (9)	O14—N12—O12	120.5 (2)
N8—Cu2—N10^ii	97.13 (9)	O13—N12—O12	120.1 (3)
N9—Cu2—N10^ii	87.97 (9)	O16—N12—O17	119.6 (4)
N7—Cu2—O9	94.37 (8)	O15—N12—O17	119.6 (4)
C5—N1—C1—C2	1.3 (4)	Cu2—O9—N11—O11	176.2 (2)
Cu1—N1—C1—C2	−172.6 (2)	C28—N7—C24—C25	−0.5 (4)
N1—C1—C2—C3	0.1 (5)	Cu2—N7—C24—C25	−174.3 (2)
C1—C2—C3—C4	−1.5 (5)	N7—C24—C25—C26	−0.3 (5)
C2—C3—C4—C5	1.4 (5)	C24—C25—C26—C27	0.7 (5)
C1—N1—C5—C4	−1.4 (4)	C25—C26—C27—C28	−0.3 (5)
Cu1—N1—C5—C4	173.2 (2)	C24—N7—C28—C27	0.8 (4)
C1—N1—C5—C6	−179.8 (2)	Cu2—N7—C28—C27	175.3 (2)
Cu1—N1—C5—C6	−5.2 (3)	C24—N7—C28—C29	−176.6 (2)
C3—C4—C5—N1	0.0 (4)	Cu2—N7—C28—C29	−2.1 (3)
C3—C4—C5—C6	178.3 (3)	C26—C27—C28—N7	−0.4 (4)
C10—N2—C6—C7	−1.0 (4)	C26—C27—C28—C29	176.7 (3)
Cu1—N2—C6—C7	172.9 (2)	C33—N8—C29—C30	1.1 (4)
C10—N2—C6—C5	−179.8 (2)	Cu2—N8—C29—C30	179.0 (2)
Cu1—N2—C6—C5	−5.8 (3)	C33—N8—C29—C28	−179.8 (2)
N1—C5—C6—N2	7.4 (3)	Cu2—N8—C29—C28	−1.9 (3)
C4—C5—C6—N2	−171.0 (3)	N7—C28—C29—N8	2.6 (3)
N1—C5—C6—C7	−171.4 (3)	C27—C28—C29—N8	−174.7 (3)
C4—C5—C6—C7	10.2 (4)	N7—C28—C29—C30	−178.3 (3)
N2—C6—C7—C8	1.0 (4)	C27—C28—C29—C30	4.4 (4)
C5—C6—C7—C8	179.7 (3)	N8—C29—C30—C31	−0.1 (4)
C6—C7—C8—C9	0.2 (4)	C28—C29—C30—C31	−179.1 (3)
C7—C8—C9—C10	−1.4 (4)	C29—C30—C31—C32	−0.5 (5)
C6—N2—C10—C9	−0.3 (4)	C30—C31—C32—C33	0.2 (5)
Cu1—N2—C10—C9	−173.3 (2)	C29—N8—C33—C32	−1.5 (4)
C8—C9—C10—N2	1.5 (5)	Cu2—N8—C33—C32	−179.2 (2)
C15—N3—C11—C12	−1.0 (4)	C31—C32—C33—N8	0.9 (5)
Cu1—N3—C11—C12	−179.1 (2)	C38—N9—C34—C35	0.8 (4)
N3—C11—C12—C13	−0.5 (4)	Cu2—N9—C34—C35	−175.6 (2)
C11—C12—C13—C14	1.7 (4)	N9—C34—C35—C36	−2.7 (4)
C11—C12—C13—C16	−178.0 (2)	C34—C35—C36—C37	2.6 (4)
C12—C13—C14—C15	−1.4 (4)	C34—C35—C36—C39	−177.3 (2)
C16—C13—C14—C15	178.3 (2)	C35—C36—C37—C38	−0.9 (4)
C11—N3—C15—C14	1.3 (4)	C39—C36—C37—C38	179.1 (2)
Cu1—N3—C15—C14	179.32 (19)	C34—N9—C38—C37	1.1 (4)
C13—C14—C15—N3	−0.1 (4)	Cu2—N9—C38—C37	177.34 (19)
C14—C13—C16—C17	116.6 (3)	C36—C37—C38—N9	−1.0 (4)
C12—C13—C16—C17	−63.7 (3)	C35—C36—C39—C40	−83.4 (3)
C13—C16—C17—C18	174.0 (3)	C37—C36—C39—C40	96.7 (3)
C16—C17—C18—C19	−179.4 (3)	C36—C39—C40—C41	176.4 (2)
C17—C18—C19—C20	167.2 (3)	C39—C40—C41—C42	177.1 (2)
C17—C18—C19—C22	−13.5 (4)	C40—C41—C42—C43	172.4 (3)
C22—C19—C20—C21	−0.7 (4)	C40—C41—C42—C45	−8.5 (4)
C18—C19—C20—C21	178.6 (3)	C45—C42—C43—C44	−1.8 (4)
C23—N4—C21—C20	1.9 (4)	C41—C42—C43—C44	177.4 (3)
Cu1^iii—N4—C21—C20	178.5 (2)	C46—N10—C44—C43	−0.1 (4)
C19—C20—C21—N4	−0.8 (5)	Cu2^iv—N10—C44—C43	171.9 (2)
C20—C19—C22—C23	1.1 (4)	C42—C43—C44—N10	1.2 (4)
C18—C19—C22—C23	−178.2 (3)	C43—C42—C45—C46	1.3 (4)
C21—N4—C23—C22	−1.5 (4)	C41—C42—C45—C46	−177.8 (3)
Cu1^iii—N4—C23—C22	−178.0 (2)	C44—N10—C46—C45	−0.5 (4)
C19—C22—C23—N4	0.0 (5)	Cu2^iv—N10—C46—C45	−171.9 (2)
Cu2—O9—N11—O10	−4.1 (4)	C42—C45—C46—N10	−0.2 (4)

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

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O1—H1A···O5	0.85	1.98	2.814 (3)	165
O8—H8A···O3	0.85	1.97	2.820 (3)	178
O8—H8B···O13	0.85	1.98	2.767 (3)	155
O1—H1A···O6	0.85	2.55	2.993 (3)	114
O1—H1A···N6	0.85	2.62	3.316 (3)	140
O1—H1B···O6^v	0.85	2.39	2.866 (3)	116
C1—H1···N3	0.93	2.57	3.093 (4)	116
C1—H1···O14^vi	0.93	2.58	3.172 (4)	122
C1—H1···O15^vi	0.93	2.64	3.411 (17)	140
C2—H2···O14^vi	0.93	2.65	3.192 (4)	118
C7—H7···O12^vii	0.93	2.51	3.266 (4)	139
C7—H7···O16^vii	0.93	2.09	2.792 (7)	131
C10—H10···N4^i	0.93	2.68	3.199 (4)	116
C10—H10···O11^viii	0.93	2.54	3.312 (4)	141
C11—H11···O1	0.93	2.53	3.223 (3)	132
C11—H11···O6^v	0.93	2.41	3.253 (3)	151
C14—H14···O13	0.93	2.36	3.084 (4)	135
C14—H14···O14	0.93	2.63	3.504 (4)	157
C14—H14···O15	0.93	2.27	3.20 (2)	173
C15—H15···O2	0.93	2.46	3.193 (4)	135
C21—H21···O1^iii	0.93	2.55	3.140 (4)	122
C23—H23···O2^iii	0.93	2.43	3.106 (3)	129
C24—H24···N9	0.93	2.56	3.079 (4)	116
C25—H25···O12^ix	0.93	2.60	3.181 (4)	121
C30—H30···O7^x	0.93	2.66	3.238 (4)	121
C33—H33···N10^ii	0.93	2.67	3.195 (4)	116
C34—H34···O8	0.93	2.47	3.186 (4)	134
C34—H34···O13	0.93	2.63	3.280 (4)	127
C35—H35···O15	0.93	2.56	3.18 (2)	124
C38—H38···O9	0.93	2.60	3.230 (4)	125
C38—H38···O11^xi	0.93	2.61	3.266 (4)	128
C44—H44···O8^iv	0.93	2.62	3.275 (4)	128
C44—H44···O12^iv	0.93	2.31	3.023 (4)	133
C46—H46···O9^iv	0.93	2.37	2.947 (3)	120

Symmetry codes: (i) −x+3/2, y−1/2, −z+3/2; (ii) −x+1/2, y−1/2, −z+3/2; (iii) −x+3/2, y+1/2, −z+3/2; (iv) −x+1/2, y+1/2, −z+3/2; (v) −x+2, −y+1, −z+1; (vi) −x+1, −y+1, −z+1; (vii) x+1/2, −y+1/2, z−1/2; (viii) −x+1, −y, −z+1; (ix) x−1/2, −y+1/2, z−1/2; (x) −x+3/2, y−1/2, −z+1/2; (xi) −x, −y, −z+1.

catena-Poly[[[aqua(nitrato-κO)(1,10-phenanthroline-κ²N,N')copper(II)]-µ-1,3-bis(pyridin-4-yl)propane-κ²N:N'] nitrate] (2)

Crystal data

[Cu(NO3)(C12H8N2)(C13H14N2)(H2O)]NO3	F(000) = 2408
Mr = 584.04	Dx = 1.585 Mg m^−3
Monoclinic, P21/n	Cu Kα radiation, λ = 1.54178 Å
a = 16.0181 (8) Å	Cell parameters from 6609 reflections
b = 15.8775 (8) Å	θ = 64.3–4.2°
c = 20.0316 (9) Å	µ = 1.78 mm^−1
β = 106.140 (2)°	T = 296 K
V = 4893.8 (4) Å^3	Block, blue
Z = 8	0.29 × 0.21 × 0.19 mm

Data collection

Bruker X8 Proteum diffractometer	6609 reflections with I > 2σ(I)
Detector resolution: 18.4 pixels mm^-1	Rint = 0.080
φ and ω scans	θmax = 64.3°, θmin = 4.2°
Absorption correction: multi-scan (SADABS; Bruker, 2010)	h = −18→18
Tmin = 0.626, Tmax = 0.728	k = −18→15
41636 measured reflections	l = −23→23
8046 independent reflections

Refinement

Refinement on F^2	Primary atom site location: dual
Least-squares matrix: full	Hydrogen site location: mixed
R[F^2 > 2σ(F^2)] = 0.079	H-atom parameters constrained
wR(F^2) = 0.212	w = 1/[σ^2(Fo^2) + (0.1279P)^2 + 12.1163P] where P = (Fo^2 + 2Fc^2)/3
S = 1.05	(Δ/σ)max = 0.001
8046 reflections	Δρmax = 3.14 e Å^−3
710 parameters	Δρmin = −0.62 e Å^−3
69 restraints

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. Single-crystal data of coordination polymers 1 and 2 was collected on a Bruker X8 Proteum diffractometer equipped with an X-ray generator operating at 45 kV and 10 mA, using Cu-Kα radiation (?=1.54178 Å). The complete collected data sets were processed using SAINT PLUS ?(Bruker, 2010)?. The structure of the coordination polymers 1 and 2 was solved on Olex2 ?(Dolomanov et al., 2009)? using SHELXT program ?(Sheldrick, 2015a)? and refined (full matrix least-squares refinement on F²) using SHELXL program ?(Sheldrick, 2015b)?. All non-hydrogen atoms were refined anisotropically.

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

	x	y	z	Uiso*/Ueq
Cu1	0.23321 (4)	0.83303 (4)	0.52308 (3)	0.0181 (2)
O1W	0.1030 (2)	0.9223 (2)	0.51668 (17)	0.0265 (8)
H7A	0.081372	0.965588	0.493204	0.040*
H7B	0.064157	0.906397	0.535503	0.040*
O1	0.3580 (2)	0.7311 (2)	0.54397 (16)	0.0264 (8)
O2	0.3843 (2)	0.7203 (2)	0.65633 (17)	0.0300 (8)
O3	0.4636 (2)	0.6526 (2)	0.60283 (18)	0.0310 (8)
N1	0.1684 (2)	0.7559 (2)	0.57224 (18)	0.0174 (8)
N2	0.2806 (2)	0.8807 (2)	0.61986 (18)	0.0164 (8)
N3	0.1808 (2)	0.78180 (19)	0.42809 (16)	0.0188 (8)
N4	0.2055 (2)	0.41997 (19)	0.02014 (16)	0.0145 (8)
N5	0.4027 (3)	0.7016 (2)	0.60190 (19)	0.0230 (9)
C1	0.1129 (3)	0.6940 (3)	0.5471 (2)	0.0222 (10)
H1	0.101462	0.680066	0.500333	0.027*
C2	0.0711 (3)	0.6489 (3)	0.5884 (2)	0.0265 (11)
H2	0.033106	0.605481	0.569209	0.032*
C3	0.0863 (3)	0.6690 (3)	0.6573 (2)	0.0253 (11)
H3	0.057644	0.640230	0.684862	0.030*
C4	0.1457 (3)	0.7336 (3)	0.6861 (2)	0.0216 (10)
C5	0.1686 (3)	0.7580 (3)	0.7579 (2)	0.0272 (11)
H5	0.140735	0.733150	0.787845	0.033*
C6	0.2299 (3)	0.8165 (3)	0.7820 (2)	0.0239 (11)
H6	0.245832	0.829046	0.829214	0.029*
C7	0.2718 (3)	0.8605 (3)	0.73766 (19)	0.0183 (10)
C8	0.3376 (3)	0.9212 (3)	0.7603 (2)	0.0241 (11)
H8	0.358175	0.934161	0.807336	0.029*
C9	0.3711 (3)	0.9609 (3)	0.7131 (2)	0.0255 (11)
H9	0.414319	1.001343	0.727697	0.031*
C10	0.3400 (3)	0.9403 (3)	0.6425 (2)	0.0211 (10)
H10	0.361603	0.969214	0.610522	0.025*
C11	0.2467 (3)	0.8412 (2)	0.66664 (19)	0.0164 (9)
C12	0.1849 (3)	0.7753 (3)	0.64095 (19)	0.0168 (9)
C13	0.1195 (3)	0.8235 (3)	0.37982 (19)	0.0227 (10)
H13	0.100528	0.875387	0.391582	0.027*
C14	0.0837 (3)	0.7929 (3)	0.3139 (2)	0.0207 (10)
H14	0.040834	0.823654	0.282542	0.025*
C15	0.1109 (3)	0.7161 (3)	0.29377 (19)	0.0205 (10)
C16	0.1741 (3)	0.6733 (3)	0.3442 (2)	0.0260 (11)
H16	0.194462	0.621609	0.333537	0.031*
C17	0.2067 (3)	0.7069 (2)	0.4097 (2)	0.0254 (11)
H17	0.248254	0.676550	0.442548	0.030*
C18	0.0714 (3)	0.6852 (3)	0.2212 (2)	0.0270 (11)
H18A	0.062414	0.733457	0.190239	0.032*
H18B	0.014585	0.662128	0.218771	0.032*
C19	0.1221 (3)	0.6190 (3)	0.1932 (2)	0.0225 (10)
H19A	0.124067	0.566743	0.218656	0.027*
H19B	0.181293	0.638108	0.199340	0.027*
C20	0.0778 (3)	0.6042 (3)	0.1159 (2)	0.0244 (11)
H20A	0.018335	0.586494	0.110638	0.029*
H20B	0.075735	0.657191	0.091384	0.029*
C21	0.1219 (3)	0.5395 (2)	0.08250 (19)	0.0169 (9)
C22	0.0865 (3)	0.4601 (2)	0.0644 (2)	0.0196 (10)
H22	0.034120	0.445579	0.072848	0.024*
C23	0.1293 (2)	0.4025 (2)	0.0339 (2)	0.0182 (9)
H23	0.104678	0.349540	0.022343	0.022*
C24	0.2004 (3)	0.5561 (3)	0.0674 (2)	0.0199 (10)
H24	0.226706	0.608434	0.078452	0.024*
C25	0.2389 (3)	0.4967 (2)	0.0366 (2)	0.0218 (10)
H25	0.290721	0.510237	0.026742	0.026*
Cu2	0.74979 (4)	0.58368 (4)	0.53016 (3)	0.0173 (2)
O2W	0.5978 (2)	0.6770 (2)	0.53157 (19)	0.0308 (8)
H14A	0.561486	0.662592	0.553422	0.046*
H14B	0.578188	0.719132	0.505852	0.046*
O4	0.8696 (2)	0.4933 (2)	0.54773 (16)	0.0268 (8)
O5	0.9376 (3)	0.5063 (2)	0.65718 (18)	0.0408 (10)
O6	0.9894 (2)	0.4272 (3)	0.5915 (2)	0.0396 (10)
N6	0.7911 (2)	0.6338 (2)	0.62587 (18)	0.0152 (8)
N7	0.6823 (2)	0.5078 (2)	0.57643 (18)	0.0177 (8)
N8	0.6994 (2)	0.5338 (2)	0.43554 (16)	0.0179 (8)
N9	0.7010 (2)	0.1775 (2)	0.01480 (18)	0.0183 (8)
N10	0.9325 (3)	0.4753 (2)	0.60026 (19)	0.0203 (9)
C26	0.6307 (3)	0.4432 (3)	0.5503 (2)	0.0227 (10)
H26	0.620548	0.430140	0.503425	0.027*
C27	0.5912 (3)	0.3944 (3)	0.5909 (2)	0.0273 (11)
H27	0.555901	0.349213	0.571278	0.033*
C28	0.6046 (3)	0.4133 (3)	0.6600 (2)	0.0256 (11)
H28	0.578758	0.380755	0.687374	0.031*
C29	0.6576 (3)	0.4822 (3)	0.6890 (2)	0.0207 (10)
C30	0.6760 (3)	0.5075 (3)	0.7604 (2)	0.0249 (11)
H30	0.649352	0.479864	0.789933	0.030*
C31	0.7314 (3)	0.5709 (3)	0.7847 (2)	0.0230 (10)
H31	0.742162	0.586259	0.831163	0.028*
C32	0.7748 (3)	0.6159 (3)	0.74203 (19)	0.0190 (10)
C33	0.8384 (3)	0.6783 (3)	0.7656 (2)	0.0258 (11)
H33	0.854483	0.694143	0.812177	0.031*
C34	0.8765 (3)	0.7156 (3)	0.7202 (2)	0.0261 (11)
H34	0.919565	0.755931	0.735783	0.031*
C35	0.8504 (3)	0.6928 (3)	0.6499 (2)	0.0213 (10)
H35	0.875384	0.719945	0.619137	0.026*
C36	0.7544 (3)	0.5950 (2)	0.67135 (19)	0.0160 (9)
C37	0.6957 (3)	0.5270 (2)	0.64473 (19)	0.0161 (9)
C38	0.6286 (3)	0.5692 (3)	0.39248 (19)	0.0248 (11)
H38	0.598858	0.610156	0.409994	0.030*
C39	0.5984 (3)	0.5474 (3)	0.3236 (2)	0.0221 (10)
H39	0.549683	0.574328	0.295320	0.027*
C40	0.6402 (3)	0.4854 (3)	0.29583 (18)	0.0182 (10)
C41	0.7121 (3)	0.4476 (3)	0.3414 (2)	0.0240 (11)
H41	0.741845	0.405177	0.325518	0.029*
C42	0.7396 (3)	0.4726 (3)	0.4099 (2)	0.0238 (11)
H42	0.787678	0.446223	0.439404	0.029*
C43	0.6083 (3)	0.4660 (3)	0.21981 (19)	0.0220 (10)
H43A	0.617474	0.515533	0.194436	0.026*
H43B	0.546102	0.456656	0.208454	0.026*
C44	0.6488 (3)	0.3908 (3)	0.19280 (19)	0.0209 (10)
H44A	0.638327	0.339665	0.215711	0.025*
H44B	0.711085	0.398695	0.202720	0.025*
C45	0.6081 (3)	0.3833 (3)	0.1143 (2)	0.0240 (10)
H45A	0.545665	0.377374	0.105308	0.029*
H45B	0.618877	0.435063	0.092352	0.029*
C46	0.6416 (3)	0.3105 (2)	0.0810 (2)	0.0179 (9)
C47	0.5998 (3)	0.2331 (2)	0.0711 (2)	0.0189 (10)
H47	0.550565	0.224825	0.086236	0.023*
C48	0.6312 (2)	0.1684 (2)	0.0390 (2)	0.0168 (9)
H48	0.603072	0.116623	0.033802	0.020*
C49	0.7159 (3)	0.3179 (3)	0.0577 (2)	0.0209 (10)
H49	0.747448	0.367866	0.064726	0.025*
C50	0.7423 (3)	0.2522 (2)	0.0246 (2)	0.0208 (10)
H50	0.790763	0.259253	0.008241	0.025*
O7	0.0576 (3)	1.0284 (2)	0.4036 (2)	0.0415 (10)
O8	0.0551 (4)	1.1244 (3)	0.3303 (2)	0.0646 (15)
O9	0.0131 (3)	1.1526 (2)	0.4204 (2)	0.0430 (10)
N11	0.0421 (3)	1.1023 (2)	0.3858 (2)	0.0230 (9)
O10	0.5661 (3)	0.8761 (2)	0.3550 (2)	0.0397 (10)
O11	0.5582 (3)	0.8222 (2)	0.45225 (18)	0.0397 (10)
O12	0.5325 (2)	0.7453 (2)	0.36039 (18)	0.0325 (8)
N12	0.5518 (3)	0.8143 (3)	0.3890 (2)	0.0257 (9)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Cu1	0.0283 (4)	0.0195 (4)	0.0079 (3)	−0.0090 (3)	0.0074 (3)	−0.0028 (2)
O1W	0.0272 (19)	0.033 (2)	0.0218 (18)	0.0046 (15)	0.0106 (15)	0.0033 (14)
O1	0.035 (2)	0.0251 (18)	0.0162 (17)	0.0022 (15)	0.0024 (15)	0.0031 (13)
O2	0.041 (2)	0.0304 (19)	0.0199 (17)	−0.0057 (16)	0.0107 (16)	−0.0041 (15)
O3	0.033 (2)	0.0293 (19)	0.0275 (19)	0.0047 (16)	0.0038 (16)	−0.0022 (15)
N1	0.024 (2)	0.0146 (19)	0.0129 (18)	−0.0021 (15)	0.0048 (16)	0.0020 (14)
N2	0.021 (2)	0.0150 (19)	0.0123 (18)	−0.0011 (15)	0.0031 (15)	−0.0022 (14)
N3	0.026 (2)	0.019 (2)	0.0110 (18)	−0.0035 (16)	0.0054 (16)	−0.0014 (15)
N4	0.0273 (18)	0.0133 (16)	0.0029 (14)	0.0141 (14)	0.0040 (13)	0.0020 (12)
N5	0.033 (2)	0.015 (2)	0.018 (2)	−0.0051 (17)	0.0015 (18)	−0.0024 (16)
C1	0.024 (3)	0.016 (2)	0.025 (2)	−0.0023 (19)	0.005 (2)	0.0004 (19)
C2	0.022 (3)	0.025 (3)	0.031 (3)	−0.003 (2)	0.003 (2)	0.007 (2)
C3	0.022 (3)	0.023 (3)	0.032 (3)	−0.0006 (19)	0.009 (2)	0.014 (2)
C4	0.024 (3)	0.025 (3)	0.018 (2)	0.006 (2)	0.009 (2)	0.0086 (19)
C5	0.029 (3)	0.040 (3)	0.016 (2)	0.006 (2)	0.013 (2)	0.011 (2)
C6	0.031 (3)	0.031 (3)	0.009 (2)	0.009 (2)	0.0051 (19)	0.0049 (19)
C7	0.023 (2)	0.020 (2)	0.012 (2)	0.0065 (19)	0.0044 (18)	0.0025 (17)
C8	0.032 (3)	0.026 (3)	0.011 (2)	0.003 (2)	0.001 (2)	−0.0040 (18)
C9	0.032 (3)	0.023 (3)	0.017 (2)	−0.001 (2)	0.000 (2)	−0.0033 (19)
C10	0.029 (3)	0.018 (2)	0.015 (2)	−0.003 (2)	0.0038 (19)	−0.0016 (18)
C11	0.022 (2)	0.016 (2)	0.012 (2)	0.0045 (18)	0.0060 (18)	0.0023 (17)
C12	0.018 (2)	0.019 (2)	0.013 (2)	0.0049 (18)	0.0043 (18)	0.0009 (17)
C13	0.032 (3)	0.017 (2)	0.022 (2)	0.004 (2)	0.011 (2)	−0.0036 (18)
C14	0.024 (3)	0.020 (2)	0.017 (2)	0.0097 (19)	0.0040 (19)	0.0004 (18)
C15	0.025 (3)	0.022 (2)	0.015 (2)	0.0014 (19)	0.0068 (19)	−0.0008 (18)
C16	0.035 (3)	0.021 (3)	0.019 (2)	0.009 (2)	0.003 (2)	−0.0059 (19)
C17	0.035 (3)	0.023 (3)	0.013 (2)	0.007 (2)	−0.002 (2)	−0.0039 (19)
C18	0.033 (3)	0.028 (3)	0.017 (2)	0.010 (2)	0.002 (2)	−0.007 (2)
C19	0.033 (3)	0.021 (2)	0.015 (2)	0.008 (2)	0.009 (2)	−0.0010 (18)
C20	0.030 (3)	0.024 (3)	0.020 (2)	0.006 (2)	0.008 (2)	−0.0025 (19)
C21	0.026 (2)	0.018 (2)	0.0048 (19)	0.0017 (18)	0.0001 (17)	−0.0017 (16)
C22	0.027 (3)	0.020 (2)	0.015 (2)	−0.0008 (19)	0.0101 (19)	0.0009 (18)
C23	0.021 (2)	0.016 (2)	0.017 (2)	−0.0015 (18)	0.0038 (19)	−0.0003 (17)
C24	0.028 (3)	0.016 (2)	0.014 (2)	−0.0040 (19)	0.0021 (19)	−0.0017 (17)
C25	0.013 (2)	0.039 (3)	0.013 (2)	−0.003 (2)	0.0045 (18)	0.005 (2)
Cu2	0.0280 (4)	0.0167 (4)	0.0084 (3)	−0.0062 (3)	0.0071 (3)	−0.0021 (2)
O2W	0.028 (2)	0.031 (2)	0.033 (2)	0.0006 (15)	0.0078 (16)	0.0056 (15)
O4	0.0245 (19)	0.0303 (19)	0.0197 (17)	0.0107 (15)	−0.0036 (14)	0.0011 (14)
O5	0.057 (3)	0.040 (2)	0.0185 (18)	0.0170 (19)	−0.0003 (17)	−0.0080 (16)
O6	0.032 (2)	0.046 (2)	0.036 (2)	0.0184 (18)	0.0012 (17)	−0.0119 (18)
N6	0.022 (2)	0.0127 (18)	0.0112 (17)	0.0001 (15)	0.0045 (15)	0.0002 (14)
N7	0.021 (2)	0.0169 (19)	0.0147 (18)	0.0022 (15)	0.0044 (16)	−0.0010 (15)
N8	0.026 (2)	0.0174 (19)	0.0111 (18)	−0.0028 (16)	0.0064 (16)	−0.0019 (14)
N9	0.031 (2)	0.0125 (19)	0.0120 (18)	−0.0060 (16)	0.0077 (16)	−0.0030 (14)
N10	0.031 (2)	0.0140 (19)	0.017 (2)	0.0038 (17)	0.0084 (17)	0.0003 (15)
C26	0.024 (3)	0.021 (2)	0.023 (2)	−0.001 (2)	0.006 (2)	−0.0062 (19)
C27	0.027 (3)	0.027 (3)	0.027 (3)	−0.009 (2)	0.007 (2)	−0.002 (2)
C28	0.024 (3)	0.028 (3)	0.027 (3)	−0.003 (2)	0.010 (2)	0.008 (2)
C29	0.022 (2)	0.024 (2)	0.018 (2)	0.0019 (19)	0.0085 (19)	0.0047 (19)
C30	0.030 (3)	0.032 (3)	0.016 (2)	0.004 (2)	0.013 (2)	0.009 (2)
C31	0.031 (3)	0.029 (3)	0.011 (2)	0.006 (2)	0.009 (2)	−0.0024 (19)
C32	0.025 (2)	0.021 (2)	0.012 (2)	0.0062 (19)	0.0050 (18)	0.0013 (18)
C33	0.035 (3)	0.028 (3)	0.012 (2)	0.000 (2)	0.003 (2)	−0.0037 (19)
C34	0.036 (3)	0.024 (3)	0.016 (2)	−0.008 (2)	0.004 (2)	−0.0055 (19)
C35	0.028 (3)	0.021 (2)	0.015 (2)	−0.005 (2)	0.0059 (19)	−0.0027 (18)
C36	0.017 (2)	0.019 (2)	0.011 (2)	0.0022 (17)	0.0021 (17)	−0.0012 (17)
C37	0.019 (2)	0.017 (2)	0.013 (2)	0.0055 (18)	0.0056 (18)	0.0013 (17)
C38	0.033 (3)	0.025 (3)	0.020 (2)	0.005 (2)	0.012 (2)	−0.006 (2)
C39	0.023 (3)	0.027 (3)	0.017 (2)	0.004 (2)	0.0056 (19)	−0.0031 (19)
C40	0.027 (3)	0.014 (2)	0.015 (2)	−0.0060 (18)	0.0078 (19)	−0.0044 (17)
C41	0.035 (3)	0.021 (2)	0.016 (2)	0.005 (2)	0.006 (2)	−0.0048 (18)
C42	0.033 (3)	0.022 (2)	0.014 (2)	0.005 (2)	0.002 (2)	0.0004 (18)
C43	0.031 (3)	0.019 (2)	0.015 (2)	0.001 (2)	0.004 (2)	−0.0030 (18)
C44	0.030 (3)	0.016 (2)	0.016 (2)	0.0020 (19)	0.006 (2)	−0.0026 (18)
C45	0.037 (3)	0.019 (2)	0.016 (2)	0.005 (2)	0.005 (2)	0.0015 (19)
C46	0.025 (2)	0.018 (2)	0.009 (2)	0.0016 (19)	0.0018 (18)	0.0012 (17)
C47	0.020 (2)	0.024 (2)	0.016 (2)	−0.0031 (19)	0.0095 (19)	−0.0022 (18)
C48	0.023 (2)	0.017 (2)	0.012 (2)	−0.0064 (18)	0.0057 (18)	−0.0037 (17)
C49	0.027 (3)	0.016 (2)	0.017 (2)	−0.0084 (19)	0.0007 (19)	−0.0031 (18)
C50	0.020 (2)	0.025 (3)	0.020 (2)	−0.0037 (19)	0.0089 (19)	−0.0016 (19)
O7	0.045 (2)	0.023 (2)	0.049 (2)	0.0086 (17)	0.0009 (19)	0.0086 (17)
O8	0.116 (5)	0.044 (3)	0.058 (3)	−0.016 (3)	0.063 (3)	−0.005 (2)
O9	0.055 (3)	0.036 (2)	0.047 (2)	0.0023 (19)	0.030 (2)	−0.0087 (19)
N11	0.029 (2)	0.018 (2)	0.022 (2)	−0.0031 (17)	0.0077 (18)	0.0017 (17)
O10	0.051 (3)	0.0209 (19)	0.052 (2)	−0.0036 (17)	0.022 (2)	0.0083 (18)
O11	0.057 (3)	0.037 (2)	0.0239 (19)	0.0203 (19)	0.0087 (18)	0.0035 (16)
O12	0.040 (2)	0.0207 (19)	0.034 (2)	−0.0044 (16)	0.0074 (17)	−0.0018 (15)
N12	0.028 (2)	0.022 (2)	0.028 (2)	0.0014 (18)	0.0086 (18)	−0.0015 (18)

Geometric parameters (Å, º)

Cu1—N2	2.022 (3)	Cu2—N9^ii	2.012 (3)
Cu1—N4^i	2.023 (3)	Cu2—O4	2.343 (3)
Cu1—N3	2.024 (3)	Cu2—O2W	2.856 (4)
Cu1—N1	2.029 (4)	O2W—H14A	0.8507
Cu1—O1W	2.496 (3)	O2W—H14B	0.8500
Cu1—O1	2.515 (3)	O4—N10	1.271 (5)
O1W—H7A	0.8502	O5—N10	1.224 (5)
O1W—H7B	0.8501	O6—N10	1.238 (5)
O1—N5	1.271 (5)	N6—C35	1.325 (6)
O2—N5	1.241 (5)	N6—C36	1.361 (5)
O3—N5	1.245 (5)	N7—C26	1.331 (6)
N1—C1	1.327 (6)	N7—C37	1.359 (5)
N1—C12	1.362 (5)	N8—C38	1.343 (3)
N2—C10	1.330 (6)	N8—C42	1.344 (3)
N2—C11	1.359 (5)	N9—C48	1.343 (3)
N3—C17	1.343 (3)	N9—C50	1.345 (3)
N3—C13	1.346 (3)	C26—C27	1.397 (5)
N4—C25	1.335 (3)	C26—H26	0.9300
N4—C23	1.353 (3)	C27—C28	1.372 (6)
C1—C2	1.397 (5)	C27—H27	0.9300
C1—H1	0.9300	C28—C29	1.408 (5)
C2—C3	1.371 (6)	C28—H28	0.9300
C2—H2	0.9300	C29—C37	1.402 (5)
C3—C4	1.408 (5)	C29—C30	1.436 (5)
C3—H3	0.9300	C30—C31	1.341 (6)
C4—C12	1.402 (5)	C30—H30	0.9300
C4—C5	1.436 (5)	C31—C32	1.434 (5)
C5—C6	1.340 (6)	C31—H31	0.9300
C5—H5	0.9300	C32—C36	1.402 (5)
C6—C7	1.435 (5)	C32—C33	1.405 (5)
C6—H6	0.9300	C33—C34	1.364 (6)
C7—C11	1.401 (5)	C33—H33	0.9300
C7—C8	1.406 (5)	C34—C35	1.400 (5)
C8—C9	1.365 (6)	C34—H34	0.9300
C8—H8	0.9300	C35—H35	0.9300
C9—C10	1.401 (5)	C36—C37	1.433 (5)
C9—H9	0.9300	C38—C39	1.374 (5)
C10—H10	0.9300	C38—H38	0.9300
C11—C12	1.434 (5)	C39—C40	1.392 (5)
C13—C14	1.374 (5)	C39—H39	0.9300
C13—H13	0.9300	C40—C41	1.391 (5)
C14—C15	1.392 (5)	C40—C43	1.497 (5)
C14—H14	0.9300	C41—C42	1.378 (5)
C15—C16	1.392 (5)	C41—H41	0.9300
C15—C18	1.498 (5)	C42—H42	0.9300
C16—C17	1.379 (5)	C43—C44	1.527 (5)
C16—H16	0.9300	C43—H43A	0.9700
C17—H17	0.9300	C43—H43B	0.9700
C18—C19	1.527 (5)	C44—C45	1.531 (5)
C18—H18A	0.9700	C44—H44A	0.9700
C18—H18B	0.9700	C44—H44B	0.9700
C19—C20	1.531 (5)	C45—C46	1.505 (5)
C19—H19A	0.9700	C45—H45A	0.9700
C19—H19B	0.9700	C45—H45B	0.9700
C20—C21	1.506 (5)	C46—C47	1.386 (5)
C20—H20A	0.9700	C46—C49	1.400 (5)
C20—H20B	0.9700	C47—C48	1.380 (5)
C21—C22	1.388 (5)	C47—H47	0.9300
C21—C24	1.398 (5)	C48—H48	0.9300
C22—C23	1.383 (5)	C49—C50	1.365 (5)
C22—H22	0.9300	C49—H49	0.9300
C23—H23	0.9300	C50—H50	0.9300
C24—C25	1.365 (5)	O7—N11	1.232 (5)
C24—H24	0.9300	O8—N11	1.238 (6)
C25—H25	0.9300	O9—N11	1.231 (5)
Cu2—N8	2.005 (3)	O10—N12	1.251 (5)
Cu2—N7	2.008 (4)	O11—N12	1.249 (5)
Cu2—N6	2.010 (3)	O12—N12	1.236 (5)
N2—Cu1—N4^i	93.31 (14)	N8—Cu2—N9^ii	88.53 (15)
N2—Cu1—N3	176.82 (15)	N7—Cu2—N9^ii	168.16 (14)
N4^i—Cu1—N3	89.75 (14)	N6—Cu2—N9^ii	93.88 (15)
N2—Cu1—N1	82.34 (15)	N8—Cu2—O4	89.86 (12)
N4^i—Cu1—N1	173.97 (14)	N7—Cu2—O4	94.95 (14)
N3—Cu1—N1	94.55 (15)	N6—Cu2—O4	93.45 (13)
N2—Cu1—O1W	85.53 (13)	N9^ii—Cu2—O4	96.58 (12)
N4^i—Cu1—O1W	95.09 (12)	N8—Cu2—O2W	95.40 (12)
N3—Cu1—O1W	93.31 (12)	N7—Cu2—O2W	74.75 (13)
N1—Cu1—O1W	80.46 (13)	N6—Cu2—O2W	80.86 (13)
N2—Cu1—O1	90.71 (13)	N9^ii—Cu2—O2W	93.53 (11)
N4^i—Cu1—O1	93.00 (12)	O4—Cu2—O2W	168.72 (11)
N3—Cu1—O1	90.03 (11)	Cu2—O2W—H14A	124.9
N1—Cu1—O1	91.23 (13)	Cu2—O2W—H14B	125.1
O1W—Cu1—O1	171.26 (11)	H14A—O2W—H14B	109.4
Cu1—O1W—H7A	133.9	N10—O4—Cu2	133.6 (3)
Cu1—O1W—H7B	120.8	C35—N6—C36	118.4 (3)
H7A—O1W—H7B	104.5	C35—N6—Cu2	129.8 (3)
N5—O1—Cu1	127.5 (3)	C36—N6—Cu2	111.7 (3)
C1—N1—C12	118.2 (4)	C26—N7—C37	118.4 (4)
C1—N1—Cu1	129.9 (3)	C26—N7—Cu2	129.5 (3)
C12—N1—Cu1	111.8 (3)	C37—N7—Cu2	112.1 (3)
C10—N2—C11	118.5 (3)	C38—N8—C42	117.8 (3)
C10—N2—Cu1	129.5 (3)	C38—N8—Cu2	119.2 (2)
C11—N2—Cu1	111.9 (3)	C42—N8—Cu2	122.5 (3)
C17—N3—C13	117.3 (3)	C48—N9—C50	117.8 (3)
C17—N3—Cu1	122.3 (2)	C48—N9—Cu2^iv	123.4 (2)
C13—N3—Cu1	120.4 (2)	C50—N9—Cu2^iv	118.7 (3)
C25—N4—C23	117.4 (3)	O5—N10—O6	121.2 (4)
C25—N4—Cu1^iii	121.3 (3)	O5—N10—O4	120.9 (4)
C23—N4—Cu1^iii	121.3 (2)	O6—N10—O4	117.8 (4)
O2—N5—O3	120.8 (4)	N7—C26—C27	122.1 (4)
O2—N5—O1	120.2 (4)	N7—C26—H26	119.0
O3—N5—O1	118.9 (4)	C27—C26—H26	119.0
N1—C1—C2	122.3 (4)	C28—C27—C26	119.8 (4)
N1—C1—H1	118.8	C28—C27—H27	120.1
C2—C1—H1	118.8	C26—C27—H27	120.1
C3—C2—C1	119.8 (4)	C27—C28—C29	119.5 (4)
C3—C2—H2	120.1	C27—C28—H28	120.2
C1—C2—H2	120.1	C29—C28—H28	120.2
C2—C3—C4	119.4 (4)	C37—C29—C28	116.9 (3)
C2—C3—H3	120.3	C37—C29—C30	118.9 (4)
C4—C3—H3	120.3	C28—C29—C30	124.2 (3)
C12—C4—C3	116.9 (3)	C31—C30—C29	120.3 (4)
C12—C4—C5	118.8 (4)	C31—C30—H30	119.9
C3—C4—C5	124.2 (3)	C29—C30—H30	119.9
C6—C5—C4	120.4 (4)	C30—C31—C32	122.6 (3)
C6—C5—H5	119.8	C30—C31—H31	118.7
C4—C5—H5	119.8	C32—C31—H31	118.7
C5—C6—C7	122.4 (4)	C36—C32—C33	116.8 (3)
C5—C6—H6	118.8	C36—C32—C31	118.0 (3)
C7—C6—H6	118.8	C33—C32—C31	125.2 (3)
C11—C7—C8	117.1 (3)	C34—C33—C32	119.9 (4)
C11—C7—C6	118.0 (3)	C34—C33—H33	120.1
C8—C7—C6	124.8 (3)	C32—C33—H33	120.1
C9—C8—C7	119.7 (4)	C33—C34—C35	119.7 (4)
C9—C8—H8	120.1	C33—C34—H34	120.2
C7—C8—H8	120.1	C35—C34—H34	120.2
C8—C9—C10	119.6 (4)	N6—C35—C34	122.2 (4)
C8—C9—H9	120.2	N6—C35—H35	118.9
C10—C9—H9	120.2	C34—C35—H35	118.9
N2—C10—C9	122.0 (4)	N6—C36—C32	123.1 (3)
N2—C10—H10	119.0	N6—C36—C37	116.9 (3)
C9—C10—H10	119.0	C32—C36—C37	119.9 (3)
N2—C11—C7	122.8 (3)	N7—C37—C29	123.2 (4)
N2—C11—C12	117.2 (3)	N7—C37—C36	116.5 (3)
C7—C11—C12	120.0 (3)	C29—C37—C36	120.2 (3)
N1—C12—C4	123.2 (4)	N8—C38—C39	122.6 (3)
N1—C12—C11	116.7 (3)	N8—C38—H38	118.7
C4—C12—C11	120.1 (3)	C39—C38—H38	118.7
N3—C13—C14	122.8 (3)	C38—C39—C40	120.3 (4)
N3—C13—H13	118.6	C38—C39—H39	119.8
C14—C13—H13	118.6	C40—C39—H39	119.8
C13—C14—C15	120.5 (3)	C41—C40—C39	116.5 (3)
C13—C14—H14	119.7	C41—C40—C43	124.4 (3)
C15—C14—H14	119.7	C39—C40—C43	119.1 (3)
C16—C15—C14	116.1 (3)	C42—C41—C40	120.4 (4)
C16—C15—C18	124.8 (3)	C42—C41—H41	119.8
C14—C15—C18	119.1 (3)	C40—C41—H41	119.8
C17—C16—C15	120.6 (4)	N8—C42—C41	122.3 (4)
C17—C16—H16	119.7	N8—C42—H42	118.8
C15—C16—H16	119.7	C41—C42—H42	118.8
N3—C17—C16	122.6 (4)	C40—C43—C44	117.6 (3)
N3—C17—H17	118.7	C40—C43—H43A	107.9
C16—C17—H17	118.7	C44—C43—H43A	107.9
C15—C18—C19	117.2 (3)	C40—C43—H43B	107.9
C15—C18—H18A	108.0	C44—C43—H43B	107.9
C19—C18—H18A	108.0	H43A—C43—H43B	107.2
C15—C18—H18B	108.0	C43—C44—C45	108.9 (3)
C19—C18—H18B	108.0	C43—C44—H44A	109.9
H18A—C18—H18B	107.2	C45—C44—H44A	109.9
C18—C19—C20	109.4 (3)	C43—C44—H44B	109.9
C18—C19—H19A	109.8	C45—C44—H44B	109.9
C20—C19—H19A	109.8	H44A—C44—H44B	108.3
C18—C19—H19B	109.8	C46—C45—C44	114.4 (3)
C20—C19—H19B	109.8	C46—C45—H45A	108.7
H19A—C19—H19B	108.2	C44—C45—H45A	108.7
C21—C20—C19	114.3 (3)	C46—C45—H45B	108.7
C21—C20—H20A	108.7	C44—C45—H45B	108.7
C19—C20—H20A	108.7	H45A—C45—H45B	107.6
C21—C20—H20B	108.7	C47—C46—C49	116.6 (3)
C19—C20—H20B	108.7	C47—C46—C45	121.8 (3)
H20A—C20—H20B	107.6	C49—C46—C45	121.6 (3)
C22—C21—C24	116.2 (3)	C48—C47—C46	120.2 (3)
C22—C21—C20	121.9 (3)	C48—C47—H47	119.9
C24—C21—C20	121.9 (3)	C46—C47—H47	119.9
C23—C22—C21	120.0 (4)	N9—C48—C47	122.4 (3)
C23—C22—H22	120.0	N9—C48—H48	118.8
C21—C22—H22	120.0	C47—C48—H48	118.8
N4—C23—C22	122.7 (3)	C50—C49—C46	120.3 (3)
N4—C23—H23	118.6	C50—C49—H49	119.8
C22—C23—H23	118.6	C46—C49—H49	119.8
C25—C24—C21	120.9 (3)	N9—C50—C49	122.6 (3)
C25—C24—H24	119.5	N9—C50—H50	118.7
C21—C24—H24	119.5	C49—C50—H50	118.7
N4—C25—C24	122.8 (3)	O9—N11—O7	122.2 (4)
N4—C25—H25	118.6	O9—N11—O8	120.4 (4)
C24—C25—H25	118.6	O7—N11—O8	117.4 (4)
N8—Cu2—N7	94.16 (15)	O12—N12—O11	119.9 (4)
N8—Cu2—N6	175.66 (15)	O12—N12—O10	120.2 (4)
N7—Cu2—N6	82.76 (15)	O11—N12—O10	119.9 (4)
Cu1—O1—N5—O2	2.7 (6)	Cu2—O4—N10—O5	2.1 (7)
Cu1—O1—N5—O3	−178.7 (3)	Cu2—O4—N10—O6	−175.9 (3)
C12—N1—C1—C2	0.4 (7)	C37—N7—C26—C27	−0.9 (7)
Cu1—N1—C1—C2	−177.4 (4)	Cu2—N7—C26—C27	177.2 (4)
N1—C1—C2—C3	0.7 (7)	N7—C26—C27—C28	0.7 (8)
C1—C2—C3—C4	−1.6 (7)	C26—C27—C28—C29	0.4 (8)
C2—C3—C4—C12	1.4 (7)	C27—C28—C29—C37	−1.3 (7)
C2—C3—C4—C5	−178.0 (5)	C27—C28—C29—C30	−180.0 (5)
C12—C4—C5—C6	−3.6 (7)	C37—C29—C30—C31	−2.7 (7)
C3—C4—C5—C6	175.7 (5)	C28—C29—C30—C31	176.0 (5)
C4—C5—C6—C7	3.5 (7)	C29—C30—C31—C32	−0.2 (7)
C5—C6—C7—C11	0.3 (7)	C30—C31—C32—C36	3.3 (7)
C5—C6—C7—C8	−178.7 (5)	C30—C31—C32—C33	−174.8 (5)
C11—C7—C8—C9	2.9 (7)	C36—C32—C33—C34	0.5 (7)
C6—C7—C8—C9	−178.1 (5)	C31—C32—C33—C34	178.6 (5)
C7—C8—C9—C10	−0.5 (7)	C32—C33—C34—C35	1.5 (8)
C11—N2—C10—C9	2.7 (7)	C36—N6—C35—C34	0.6 (7)
Cu1—N2—C10—C9	−174.3 (3)	Cu2—N6—C35—C34	−174.6 (4)
C8—C9—C10—N2	−2.5 (8)	C33—C34—C35—N6	−2.1 (8)
C10—N2—C11—C7	−0.1 (7)	C35—N6—C36—C32	1.6 (6)
Cu1—N2—C11—C7	177.4 (3)	Cu2—N6—C36—C32	177.6 (3)
C10—N2—C11—C12	−177.9 (4)	C35—N6—C36—C37	−175.3 (4)
Cu1—N2—C11—C12	−0.4 (5)	Cu2—N6—C36—C37	0.7 (5)
C8—C7—C11—N2	−2.7 (7)	C33—C32—C36—N6	−2.1 (7)
C6—C7—C11—N2	178.2 (4)	C31—C32—C36—N6	179.6 (4)
C8—C7—C11—C12	175.1 (4)	C33—C32—C36—C37	174.7 (4)
C6—C7—C11—C12	−4.0 (6)	C31—C32—C36—C37	−3.6 (6)
C1—N1—C12—C4	−0.6 (7)	C26—N7—C37—C29	−0.1 (7)
Cu1—N1—C12—C4	177.6 (3)	Cu2—N7—C37—C29	−178.5 (3)
C1—N1—C12—C11	178.6 (4)	C26—N7—C37—C36	177.6 (4)
Cu1—N1—C12—C11	−3.3 (5)	Cu2—N7—C37—C36	−0.8 (5)
C3—C4—C12—N1	−0.3 (7)	C28—C29—C37—N7	1.2 (7)
C5—C4—C12—N1	179.1 (4)	C30—C29—C37—N7	179.9 (4)
C3—C4—C12—C11	−179.5 (4)	C28—C29—C37—C36	−176.5 (4)
C5—C4—C12—C11	0.0 (7)	C30—C29—C37—C36	2.3 (7)
N2—C11—C12—N1	2.5 (6)	N6—C36—C37—N7	0.1 (6)
C7—C11—C12—N1	−175.4 (4)	C32—C36—C37—N7	−176.9 (4)
N2—C11—C12—C4	−178.3 (4)	N6—C36—C37—C29	177.8 (4)
C7—C11—C12—C4	3.8 (6)	C32—C36—C37—C29	0.8 (6)
C17—N3—C13—C14	−0.3 (7)	C42—N8—C38—C39	−2.4 (7)
Cu1—N3—C13—C14	178.0 (4)	Cu2—N8—C38—C39	169.5 (4)
N3—C13—C14—C15	−0.9 (7)	N8—C38—C39—C40	1.2 (8)
C13—C14—C15—C16	1.1 (7)	C38—C39—C40—C41	0.5 (7)
C13—C14—C15—C18	−179.1 (5)	C38—C39—C40—C43	−177.1 (4)
C14—C15—C16—C17	−0.3 (7)	C39—C40—C41—C42	−0.9 (7)
C18—C15—C16—C17	179.9 (5)	C43—C40—C41—C42	176.5 (5)
C13—N3—C17—C16	1.2 (7)	C38—N8—C42—C41	1.9 (7)
Cu1—N3—C17—C16	−177.1 (4)	Cu2—N8—C42—C41	−169.7 (4)
C15—C16—C17—N3	−0.9 (8)	C40—C41—C42—N8	−0.3 (8)
C16—C15—C18—C19	−20.5 (7)	C41—C40—C43—C44	9.6 (7)
C14—C15—C18—C19	159.7 (5)	C39—C40—C43—C44	−173.1 (4)
C15—C18—C19—C20	−172.6 (4)	C40—C43—C44—C45	−179.1 (4)
C18—C19—C20—C21	−179.7 (4)	C43—C44—C45—C46	−179.2 (4)
C19—C20—C21—C22	107.0 (5)	C44—C45—C46—C47	93.7 (5)
C19—C20—C21—C24	−73.5 (5)	C44—C45—C46—C49	−87.1 (5)
C24—C21—C22—C23	0.6 (6)	C49—C46—C47—C48	−0.8 (6)
C20—C21—C22—C23	−179.9 (4)	C45—C46—C47—C48	178.5 (4)
C25—N4—C23—C22	−0.6 (6)	C50—N9—C48—C47	1.9 (6)
Cu1^iii—N4—C23—C22	178.9 (3)	Cu2^iv—N9—C48—C47	178.4 (3)
C21—C22—C23—N4	−0.2 (7)	C46—C47—C48—N9	−1.5 (7)
C22—C21—C24—C25	0.0 (6)	C47—C46—C49—C50	2.5 (6)
C20—C21—C24—C25	−179.5 (4)	C45—C46—C49—C50	−176.8 (4)
C23—N4—C25—C24	1.2 (6)	C48—N9—C50—C49	−0.1 (7)
Cu1^iii—N4—C25—C24	−178.4 (3)	Cu2^iv—N9—C50—C49	−176.8 (3)
C21—C24—C25—N4	−0.9 (7)	C46—C49—C50—N9	−2.1 (7)

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

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O1W—H7A···O7	0.85	2.00	2.754 (5)	148
O1W—H7B···O9^v	0.85	1.95	2.787 (6)	168
O2W—H14A···O3	0.85	2.08	2.918 (3)	168
O2W—H14B···O11	0.85	1.93	2.772 (5)	168
C1—H1···O6^vi	0.93	2.63	3.401 (6)	141
C9—H9···O10^vii	0.93	2.63	3.215 (6)	121
C10—H10···N4^i	0.93	2.66	3.152 (5)	114
C13—H13···O1W	0.93	2.60	3.232 (5)	125
C13—H13···O7	0.93	2.55	3.471 (5)	169
C17—H17···O1	0.93	2.45	3.103 (5)	128
C22—H22···O11^iii	0.93	2.42	3.137 (5)	134
C23—H23···O1^iii	0.93	2.47	3.170 (5)	132
C25—H25···O1W^iii	0.93	2.54	3.233 (5)	132
C25—H25···O7^iii	0.93	2.46	3.184 (6)	135
C26—H26···O3^vi	0.93	2.54	3.380 (5)	150
C26—H26···N8	0.93	2.67	3.157 (5)	114
C34—H34···O8^vii	0.93	2.41	3.048 (6)	126
C34—H34···O12^viii	0.93	2.64	3.258 (6)	124
C38—H38···O12	0.93	2.48	3.170 (5)	131
C42—H42···O4	0.93	2.32	2.978 (5)	127
C47—H47···O6^ix	0.93	2.62	3.190 (5)	120
C48—H48···O6^ix	0.93	2.51	3.147 (5)	126
C50—H50···O2W^iv	0.93	2.51	3.295 (5)	142
C50—H50···O11^iv	0.93	2.53	3.293 (5)	139

Symmetry codes: (i) −x+1/2, y+1/2, −z+1/2; (iii) −x+1/2, y−1/2, −z+1/2; (iv) −x+3/2, y−1/2, −z+1/2; (v) −x, −y+2, −z+1; (vi) −x+1, −y+1, −z+1; (vii) −x+1, −y+2, −z+1; (viii) x+1/2, −y+3/2, z+1/2; (ix) x−1/2, −y+1/2, z−1/2.