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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.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S2053229619004042/sk3718sup1.cif
Contains datablocks 1, 2, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2053229619004042/sk37181sup2.hkl
Contains datablock 1

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2053229619004042/sk37182sup3.hkl
Contains datablock 2

pdf

Portable Document Format (PDF) file https://doi.org/10.1107/S2053229619004042/sk3718sup4.pdf
TGA curves for 1 and 2

CCDC references: 1888153; 1888152

Computing details top

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) top
Crystal data top
[Cu(NO3)(C10H8N2)(C13H14N2)(H2O)]NO3F(000) = 2312
Mr = 560.03Dx = 1.564 Mg m3
Monoclinic, P21/nCu Kα radiation, λ = 1.54178 Å
a = 15.7821 (13) ÅCell parameters from 6676 reflections
b = 16.2877 (14) Åθ = 65.0–3.3°
c = 19.1051 (15) ŵ = 1.80 mm1
β = 104.457 (3)°T = 296 K
V = 4755.5 (7) Å3Block, blue
Z = 80.28 × 0.22 × 0.18 mm
Data collection top
Bruker X8 Proteum
diffractometer
7847 independent reflections
Radiation source: Bruker MicroStar microfocus rotating anode6676 reflections with I > 2σ(I)
Detector resolution: 18.4 pixels mm-1Rint = 0.064
φ and ω scansθmax = 65.0°, θmin = 3.3°
Absorption correction: multi-scan
(SADABS; Bruker, 2010)
h = 1817
Tmin = 0.632, Tmax = 0.737k = 1918
34083 measured reflectionsl = 2122
Refinement top
Refinement on F2Primary atom site location: iterative
Least-squares matrix: fullHydrogen site location: mixed
R[F2 > 2σ(F2)] = 0.053H-atom parameters constrained
wR(F2) = 0.151 w = 1/[σ2(Fo2) + (0.102P)2 + 1.4684P]
where P = (Fo2 + 2Fc2)/3
S = 1.04(Δ/σ)max = 0.001
7847 reflectionsΔρmax = 0.56 e Å3
682 parametersΔρmin = 0.43 e Å3
51 restraints
Special details top

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 (Å2) top
xyzUiso*/UeqOcc. (<1)
Cu10.76462 (3)0.32048 (3)0.46767 (2)0.01942 (15)
O10.89807 (12)0.39860 (13)0.47564 (11)0.0253 (5)
H1A0.9293690.3741560.4517670.038*
H1B0.9263620.4022200.5197290.038*
N10.71930 (14)0.36489 (14)0.36735 (11)0.0184 (5)
N20.82452 (14)0.24119 (14)0.41453 (12)0.0191 (5)
N30.70323 (14)0.40533 (15)0.51370 (11)0.0188 (5)
N40.68751 (15)0.77299 (15)0.93291 (11)0.0205 (5)
C10.66136 (18)0.42586 (18)0.34762 (15)0.0230 (6)
H10.6440460.4554230.3833250.028*
C20.62645 (19)0.4463 (2)0.27615 (16)0.0295 (7)
H20.5863430.4890170.2638870.035*
C30.6520 (2)0.4024 (2)0.22321 (16)0.0314 (7)
H30.6284320.4142820.1746230.038*
C40.71317 (19)0.34067 (19)0.24330 (15)0.0255 (6)
H40.7322090.3111930.2084220.031*
C50.74580 (18)0.32311 (18)0.31586 (15)0.0203 (6)
C60.80993 (17)0.25645 (17)0.34311 (14)0.0198 (6)
C70.85315 (18)0.21395 (19)0.29996 (16)0.0254 (6)
H70.8427020.2261560.2509940.030*
C80.91212 (19)0.1530 (2)0.33010 (17)0.0300 (7)
H80.9419840.1238540.3019080.036*
C90.92571 (19)0.1365 (2)0.40322 (17)0.0305 (7)
H90.9640120.0950940.4247320.037*
C100.88172 (19)0.18218 (19)0.44364 (16)0.0264 (7)
H100.8920970.1716850.4929090.032*
C110.74239 (18)0.47725 (19)0.53554 (15)0.0242 (6)
H110.7976240.4868910.5282220.029*
C120.70482 (18)0.53708 (18)0.56809 (15)0.0238 (6)
H120.7346250.5858630.5826800.029*
C130.62164 (17)0.52480 (18)0.57937 (13)0.0187 (6)
C140.58247 (17)0.44955 (17)0.55787 (14)0.0194 (6)
H140.5276380.4378260.5651690.023*
C150.62455 (17)0.39236 (17)0.52582 (14)0.0191 (6)
H150.5970120.3423570.5119310.023*
C160.57782 (18)0.59026 (19)0.61267 (15)0.0232 (6)
H16A0.5189670.5723970.6119050.028*
H16B0.5730850.6395400.5834400.028*
C170.62595 (18)0.61136 (19)0.69064 (15)0.0229 (6)
H17A0.6250400.5643740.7216380.027*
H17B0.6865130.6245760.6929250.027*
C180.5821 (2)0.6840 (2)0.71672 (15)0.0281 (7)
H18A0.5819370.7293910.6838350.034*
H18B0.5215920.6694970.7132180.034*
C190.62143 (17)0.71350 (18)0.79183 (14)0.0205 (6)
C200.59576 (18)0.78897 (19)0.81388 (15)0.0245 (6)
H200.5553260.8208800.7813880.029*
C210.62937 (19)0.81674 (19)0.88284 (15)0.0242 (6)
H210.6114990.8677290.8957600.029*
C220.68295 (19)0.66974 (18)0.84326 (15)0.0237 (6)
H220.7031920.6193680.8312020.028*
C230.71395 (18)0.70095 (18)0.91210 (15)0.0229 (6)
H230.7550060.6705900.9454770.027*
Cu20.25077 (3)0.09524 (3)0.46043 (2)0.02062 (15)
O90.13242 (13)0.00385 (14)0.45119 (10)0.0300 (5)
O100.06893 (14)0.00216 (14)0.33672 (11)0.0335 (5)
O110.02177 (14)0.07542 (15)0.41070 (12)0.0375 (6)
N70.20586 (15)0.14060 (14)0.36041 (12)0.0194 (5)
N80.31699 (14)0.02181 (14)0.40839 (12)0.0196 (5)
N90.19811 (14)0.18680 (14)0.50644 (12)0.0188 (5)
N100.20056 (15)0.54893 (15)0.93954 (11)0.0199 (5)
N110.07384 (14)0.02322 (15)0.39836 (12)0.0204 (5)
C240.14395 (18)0.19798 (18)0.34033 (15)0.0227 (6)
H240.1219660.2235160.3756210.027*
C250.1114 (2)0.22069 (19)0.26876 (16)0.0297 (7)
H250.0681990.2606320.2561780.036*
C260.1442 (2)0.1831 (2)0.21671 (16)0.0311 (7)
H260.1238570.1977760.1683710.037*
C270.2080 (2)0.1232 (2)0.23707 (15)0.0263 (7)
H270.2306950.0969550.2025140.032*
C280.23740 (18)0.10298 (17)0.30915 (14)0.0202 (6)
C290.30196 (17)0.03696 (18)0.33669 (14)0.0210 (6)
C300.34363 (19)0.0076 (2)0.29361 (16)0.0276 (7)
H300.3325920.0034450.2443930.033*
C310.4018 (2)0.0686 (2)0.32425 (17)0.0335 (7)
H310.4299820.0993760.2958010.040*
C320.41791 (19)0.0836 (2)0.39787 (17)0.0316 (7)
H320.4570100.1243420.4195060.038*
C330.37487 (18)0.03695 (19)0.43831 (16)0.0260 (7)
H330.3860900.0463040.4878020.031*
C340.23490 (18)0.26168 (18)0.51139 (15)0.0230 (6)
H340.2814090.2705120.4905000.028*
C350.20599 (18)0.32578 (19)0.54638 (15)0.0234 (6)
H350.2345120.3761730.5505240.028*
C360.13432 (17)0.31539 (17)0.57552 (13)0.0188 (6)
C370.09692 (18)0.23760 (18)0.57011 (14)0.0220 (6)
H370.0493350.2275970.5894100.026*
C380.13048 (18)0.17511 (18)0.53602 (14)0.0202 (6)
H380.1052700.1232340.5335470.024*
C390.09997 (19)0.38561 (19)0.61078 (15)0.0242 (6)
H39A0.0386610.3757060.6082160.029*
H39B0.1035140.4352030.5835400.029*
C400.14819 (18)0.40022 (18)0.68991 (14)0.0204 (6)
H40A0.1411650.3530720.7189710.024*
H40B0.2101610.4080610.6939940.024*
C410.10991 (19)0.47638 (19)0.71656 (14)0.0243 (6)
H41A0.1188820.5223730.6869630.029*
H41B0.0472420.4683900.7079070.029*
C420.14459 (17)0.50037 (18)0.79457 (14)0.0196 (6)
C430.11900 (17)0.57435 (18)0.81867 (15)0.0222 (6)
H430.0826590.6094380.7860850.027*
C440.14666 (18)0.59647 (18)0.89011 (15)0.0233 (6)
H440.1274990.6460210.9048720.028*
C450.20112 (17)0.45187 (17)0.84600 (14)0.0202 (6)
H450.2212680.4021000.8325510.024*
C460.22695 (18)0.47786 (18)0.91658 (14)0.0217 (6)
H460.2645220.4445440.9500130.026*
O20.63192 (14)0.21796 (14)0.45119 (11)0.0329 (5)
O30.52613 (15)0.13997 (15)0.39361 (13)0.0387 (6)
O40.60018 (13)0.21122 (14)0.33411 (11)0.0288 (5)
O51.00326 (15)0.34681 (14)0.38483 (14)0.0412 (6)
O61.05524 (13)0.46163 (14)0.43159 (12)0.0345 (5)
O71.09794 (15)0.41130 (17)0.34184 (12)0.0435 (6)
O80.39918 (14)0.18170 (14)0.46848 (13)0.0327 (5)
H8A0.4385410.1697080.4468740.049*
H8B0.4207080.2125710.5043210.049*
O120.42632 (19)0.26525 (17)0.65544 (14)0.0443 (8)0.894 (4)
O130.4408 (2)0.31860 (19)0.55606 (14)0.0498 (9)0.894 (4)
O140.41364 (19)0.39584 (16)0.63842 (18)0.0485 (9)0.894 (4)
O150.4010 (14)0.3939 (7)0.5892 (11)0.0443 (8)0.106 (4)
O160.4118 (15)0.3055 (13)0.6747 (7)0.0498 (9)0.106 (4)
O170.4717 (14)0.2814 (11)0.5876 (12)0.0485 (9)0.106 (4)
N50.58572 (15)0.19023 (15)0.39216 (13)0.0227 (5)
N61.05271 (15)0.40678 (15)0.38598 (12)0.0219 (5)
N120.42657 (15)0.32644 (14)0.61673 (11)0.0265 (6)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cu10.0261 (2)0.0198 (3)0.0119 (2)0.00604 (16)0.00393 (17)0.00192 (15)
O10.0242 (10)0.0293 (12)0.0237 (10)0.0045 (8)0.0087 (8)0.0051 (9)
N10.0194 (11)0.0206 (13)0.0143 (11)0.0015 (9)0.0025 (9)0.0024 (9)
N20.0207 (11)0.0160 (12)0.0202 (12)0.0014 (9)0.0041 (9)0.0009 (9)
N30.0215 (11)0.0227 (13)0.0119 (11)0.0021 (9)0.0033 (9)0.0006 (9)
N40.0248 (11)0.0223 (14)0.0140 (11)0.0014 (10)0.0043 (9)0.0002 (9)
C10.0247 (14)0.0193 (15)0.0240 (15)0.0021 (12)0.0041 (11)0.0046 (12)
C20.0295 (15)0.0296 (18)0.0256 (16)0.0038 (13)0.0005 (12)0.0098 (13)
C30.0364 (17)0.0346 (19)0.0183 (15)0.0060 (14)0.0022 (12)0.0074 (13)
C40.0327 (15)0.0271 (17)0.0163 (14)0.0045 (13)0.0054 (12)0.0011 (12)
C50.0216 (13)0.0213 (15)0.0168 (14)0.0068 (11)0.0028 (11)0.0005 (11)
C60.0223 (13)0.0173 (15)0.0193 (14)0.0050 (11)0.0042 (11)0.0053 (11)
C70.0277 (15)0.0256 (17)0.0244 (15)0.0048 (13)0.0094 (12)0.0065 (12)
C80.0251 (15)0.0279 (18)0.0374 (18)0.0027 (13)0.0086 (13)0.0156 (14)
C90.0251 (15)0.0229 (17)0.0399 (18)0.0048 (13)0.0013 (13)0.0087 (14)
C100.0254 (15)0.0252 (17)0.0245 (15)0.0027 (12)0.0015 (12)0.0027 (12)
C110.0229 (14)0.0252 (17)0.0270 (15)0.0026 (12)0.0111 (12)0.0027 (12)
C120.0246 (14)0.0208 (16)0.0257 (15)0.0057 (12)0.0057 (11)0.0050 (12)
C130.0192 (13)0.0247 (15)0.0102 (12)0.0018 (11)0.0000 (10)0.0019 (11)
C140.0166 (12)0.0255 (16)0.0162 (13)0.0019 (11)0.0041 (10)0.0001 (11)
C150.0229 (14)0.0153 (14)0.0161 (13)0.0020 (11)0.0008 (10)0.0020 (10)
C160.0230 (14)0.0269 (17)0.0188 (14)0.0019 (12)0.0035 (11)0.0038 (12)
C170.0267 (14)0.0224 (16)0.0177 (14)0.0035 (12)0.0021 (11)0.0024 (11)
C180.0308 (16)0.0318 (18)0.0181 (15)0.0061 (13)0.0005 (12)0.0058 (12)
C190.0210 (13)0.0232 (16)0.0172 (14)0.0004 (11)0.0046 (10)0.0021 (11)
C200.0261 (14)0.0259 (16)0.0189 (14)0.0070 (12)0.0005 (11)0.0014 (12)
C210.0289 (15)0.0219 (16)0.0215 (15)0.0033 (12)0.0058 (12)0.0047 (12)
C220.0302 (15)0.0184 (15)0.0209 (15)0.0024 (12)0.0035 (12)0.0043 (11)
C230.0282 (14)0.0190 (15)0.0194 (14)0.0008 (12)0.0021 (11)0.0001 (11)
Cu20.0310 (3)0.0191 (3)0.0119 (2)0.00706 (17)0.00552 (17)0.00094 (15)
O90.0323 (11)0.0329 (13)0.0196 (10)0.0145 (9)0.0031 (8)0.0010 (9)
O100.0440 (13)0.0352 (13)0.0162 (11)0.0061 (10)0.0020 (9)0.0046 (9)
O110.0305 (11)0.0409 (14)0.0367 (13)0.0161 (11)0.0001 (9)0.0067 (11)
N70.0252 (12)0.0163 (12)0.0165 (11)0.0018 (10)0.0052 (9)0.0009 (9)
N80.0230 (11)0.0169 (12)0.0183 (12)0.0004 (9)0.0043 (9)0.0015 (9)
N90.0233 (12)0.0212 (13)0.0118 (11)0.0016 (9)0.0038 (9)0.0001 (9)
N100.0245 (11)0.0218 (13)0.0137 (11)0.0024 (10)0.0050 (9)0.0015 (9)
N110.0214 (11)0.0175 (13)0.0201 (12)0.0036 (10)0.0009 (9)0.0012 (10)
C240.0283 (15)0.0195 (15)0.0188 (14)0.0007 (12)0.0032 (11)0.0011 (11)
C250.0380 (17)0.0239 (17)0.0235 (16)0.0031 (13)0.0005 (13)0.0047 (13)
C260.0408 (18)0.0314 (18)0.0182 (15)0.0007 (14)0.0020 (13)0.0058 (13)
C270.0354 (16)0.0293 (17)0.0152 (14)0.0014 (13)0.0078 (12)0.0024 (12)
C280.0256 (14)0.0186 (15)0.0168 (14)0.0049 (11)0.0060 (11)0.0017 (11)
C290.0223 (14)0.0232 (16)0.0177 (14)0.0066 (11)0.0054 (11)0.0047 (11)
C300.0297 (15)0.0330 (18)0.0214 (15)0.0028 (13)0.0090 (12)0.0053 (13)
C310.0302 (16)0.038 (2)0.0345 (18)0.0063 (14)0.0122 (13)0.0091 (15)
C320.0256 (15)0.0325 (19)0.0353 (18)0.0080 (13)0.0049 (13)0.0041 (14)
C330.0261 (15)0.0265 (17)0.0237 (15)0.0053 (12)0.0026 (12)0.0002 (12)
C340.0247 (14)0.0223 (16)0.0228 (14)0.0001 (12)0.0074 (11)0.0007 (12)
C350.0256 (14)0.0209 (15)0.0228 (15)0.0018 (12)0.0043 (11)0.0030 (11)
C360.0219 (13)0.0213 (15)0.0099 (12)0.0038 (11)0.0019 (10)0.0004 (10)
C370.0243 (14)0.0265 (16)0.0157 (13)0.0015 (12)0.0061 (10)0.0002 (11)
C380.0257 (14)0.0194 (15)0.0142 (13)0.0028 (11)0.0029 (11)0.0004 (11)
C390.0293 (15)0.0243 (16)0.0168 (14)0.0062 (12)0.0016 (11)0.0028 (12)
C400.0250 (14)0.0203 (15)0.0153 (13)0.0035 (11)0.0039 (11)0.0006 (11)
C410.0290 (14)0.0237 (16)0.0172 (14)0.0029 (12)0.0003 (11)0.0030 (12)
C420.0191 (12)0.0224 (16)0.0174 (13)0.0005 (11)0.0046 (10)0.0016 (11)
C430.0223 (13)0.0208 (15)0.0213 (15)0.0042 (11)0.0015 (11)0.0001 (12)
C440.0284 (15)0.0199 (16)0.0221 (15)0.0032 (12)0.0071 (12)0.0047 (11)
C450.0257 (14)0.0150 (14)0.0186 (14)0.0014 (11)0.0030 (11)0.0041 (11)
C460.0260 (14)0.0177 (15)0.0190 (14)0.0008 (11)0.0011 (11)0.0016 (11)
O20.0378 (12)0.0340 (13)0.0230 (11)0.0017 (10)0.0005 (9)0.0032 (9)
O30.0381 (12)0.0366 (14)0.0462 (14)0.0135 (11)0.0194 (10)0.0117 (11)
O40.0346 (11)0.0308 (12)0.0215 (11)0.0031 (9)0.0078 (9)0.0029 (9)
O50.0418 (13)0.0264 (13)0.0609 (16)0.0131 (11)0.0233 (11)0.0155 (11)
O60.0312 (11)0.0335 (13)0.0374 (13)0.0059 (10)0.0059 (9)0.0190 (10)
O70.0395 (13)0.0665 (19)0.0300 (13)0.0066 (12)0.0187 (11)0.0029 (11)
O80.0298 (11)0.0314 (13)0.0401 (13)0.0072 (9)0.0150 (10)0.0118 (10)
O120.0659 (18)0.0340 (17)0.0288 (14)0.0218 (14)0.0039 (12)0.0037 (12)
O130.072 (2)0.053 (2)0.0325 (16)0.0390 (16)0.0280 (15)0.0198 (14)
O140.0504 (16)0.0329 (17)0.063 (2)0.0014 (13)0.0157 (15)0.0180 (14)
O150.0659 (18)0.0340 (17)0.0288 (14)0.0218 (14)0.0039 (12)0.0037 (12)
O160.072 (2)0.053 (2)0.0325 (16)0.0390 (16)0.0280 (15)0.0198 (14)
O170.0504 (16)0.0329 (17)0.063 (2)0.0014 (13)0.0157 (15)0.0180 (14)
N50.0210 (12)0.0188 (13)0.0272 (14)0.0031 (10)0.0038 (10)0.0029 (10)
N60.0220 (12)0.0242 (14)0.0187 (12)0.0009 (10)0.0034 (9)0.0016 (10)
N120.0257 (13)0.0334 (16)0.0199 (13)0.0107 (11)0.0048 (10)0.0056 (11)
Geometric parameters (Å, º) top
Cu1—N12.006 (2)N7—C241.337 (4)
Cu1—N32.012 (2)N7—C281.351 (4)
Cu1—N4i2.015 (2)N8—C331.348 (4)
Cu1—N22.018 (2)N8—C291.353 (4)
Cu1—O12.4326 (19)N9—C381.340 (4)
O1—H1A0.8504N9—C341.344 (4)
O1—H1B0.8512N10—C461.340 (4)
N1—C11.339 (4)N10—C441.347 (4)
N1—C51.346 (4)C24—C251.385 (4)
N2—C101.341 (4)C24—H240.9300
N2—C61.349 (4)C25—C261.374 (5)
N3—C151.336 (4)C25—H250.9300
N3—C111.341 (4)C26—C271.386 (5)
N4—C231.339 (4)C26—H260.9300
N4—C211.351 (4)C27—C281.379 (4)
C1—C21.380 (4)C27—H270.9300
C1—H10.9300C28—C291.484 (4)
C2—C31.379 (5)C29—C301.381 (4)
C2—H20.9300C30—C311.381 (5)
C3—C41.380 (5)C30—H300.9300
C3—H30.9300C31—C321.387 (5)
C4—C51.383 (4)C31—H310.9300
C4—H40.9300C32—C331.378 (4)
C5—C61.487 (4)C32—H320.9300
C6—C71.380 (4)C33—H330.9300
C7—C81.384 (4)C34—C351.377 (4)
C7—H70.9300C34—H340.9300
C8—C91.386 (5)C35—C361.390 (4)
C8—H80.9300C35—H350.9300
C9—C101.378 (4)C36—C371.391 (4)
C9—H90.9300C36—C391.496 (4)
C10—H100.9300C37—C381.383 (4)
C11—C121.368 (4)C37—H370.9300
C11—H110.9300C38—H380.9300
C12—C131.397 (4)C39—C401.532 (4)
C12—H120.9300C39—H39A0.9700
C13—C141.388 (4)C39—H39B0.9700
C13—C161.496 (4)C40—C411.522 (4)
C14—C151.374 (4)C40—H40A0.9700
C14—H140.9300C40—H40B0.9700
C15—H150.9300C41—C421.505 (4)
C16—C171.533 (4)C41—H41A0.9700
C16—H16A0.9700C41—H41B0.9700
C16—H16B0.9700C42—C431.386 (4)
C17—C181.516 (4)C42—C451.396 (4)
C17—H17A0.9700C43—C441.373 (4)
C17—H17B0.9700C43—H430.9300
C18—C191.494 (4)C44—H440.9300
C18—H18A0.9700C45—C461.375 (4)
C18—H18B0.9700C45—H450.9300
C19—C201.392 (4)C46—H460.9300
C19—C221.393 (4)O2—N51.264 (3)
C20—C211.368 (4)O3—N51.252 (3)
C20—H200.9300O4—N51.235 (3)
C21—H210.9300O5—N61.247 (3)
C22—C231.381 (4)O6—N61.242 (3)
C22—H220.9300O7—N61.236 (3)
C23—H230.9300O8—H8A0.8500
Cu2—N72.006 (2)O8—H8B0.8491
Cu2—N82.008 (2)O12—N121.242 (3)
Cu2—N92.013 (2)O13—N121.241 (3)
Cu2—N10ii2.019 (2)O14—N121.238 (3)
Cu2—O92.360 (2)O15—N121.241 (5)
O9—N111.266 (3)O16—N121.235 (5)
O10—N111.232 (3)O17—N121.247 (5)
O11—N111.245 (3)
N1—Cu1—N394.26 (9)N8—Cu2—O995.01 (9)
N1—Cu1—N4i178.04 (10)N9—Cu2—O995.43 (9)
N3—Cu1—N4i87.70 (9)N10ii—Cu2—O986.68 (8)
N1—Cu1—N281.38 (9)N11—O9—Cu2133.33 (17)
N3—Cu1—N2175.45 (9)C24—N7—C28118.9 (2)
N4i—Cu1—N296.67 (9)C24—N7—Cu2126.15 (19)
N1—Cu1—O188.15 (8)C28—N7—Cu2114.64 (18)
N3—Cu1—O196.73 (8)C33—N8—C29119.2 (2)
N4i—Cu1—O191.53 (8)C33—N8—Cu2126.47 (19)
N2—Cu1—O181.91 (8)C29—N8—Cu2114.29 (19)
Cu1—O1—H1A109.4C38—N9—C34118.4 (2)
Cu1—O1—H1B109.3C38—N9—Cu2122.54 (19)
H1A—O1—H1B109.4C34—N9—Cu2119.00 (19)
C1—N1—C5119.0 (2)C46—N10—C44117.4 (2)
C1—N1—Cu1126.29 (19)C46—N10—Cu2iv123.81 (18)
C5—N1—Cu1114.48 (18)C44—N10—Cu2iv118.25 (19)
C10—N2—C6118.6 (2)O10—N11—O11121.5 (2)
C10—N2—Cu1127.0 (2)O10—N11—O9120.3 (2)
C6—N2—Cu1114.07 (18)O11—N11—O9118.2 (2)
C15—N3—C11117.4 (2)N7—C24—C25122.3 (3)
C15—N3—Cu1122.49 (19)N7—C24—H24118.9
C11—N3—Cu1120.07 (18)C25—C24—H24118.9
C23—N4—C21117.3 (2)C26—C25—C24118.8 (3)
C23—N4—Cu1iii123.04 (18)C26—C25—H25120.6
C21—N4—Cu1iii119.6 (2)C24—C25—H25120.6
N1—C1—C2122.3 (3)C25—C26—C27119.3 (3)
N1—C1—H1118.9C25—C26—H26120.4
C2—C1—H1118.9C27—C26—H26120.4
C3—C2—C1118.9 (3)C28—C27—C26119.2 (3)
C3—C2—H2120.6C28—C27—H27120.4
C1—C2—H2120.6C26—C27—H27120.4
C2—C3—C4119.1 (3)N7—C28—C27121.5 (3)
C2—C3—H3120.5N7—C28—C29114.6 (2)
C4—C3—H3120.5C27—C28—C29123.9 (3)
C3—C4—C5119.3 (3)N8—C29—C30121.2 (3)
C3—C4—H4120.4N8—C29—C28115.0 (2)
C5—C4—H4120.4C30—C29—C28123.8 (3)
N1—C5—C4121.5 (3)C31—C30—C29119.4 (3)
N1—C5—C6114.9 (2)C31—C30—H30120.3
C4—C5—C6123.6 (3)C29—C30—H30120.3
N2—C6—C7121.8 (3)C30—C31—C32119.4 (3)
N2—C6—C5114.7 (2)C30—C31—H31120.3
C7—C6—C5123.5 (3)C32—C31—H31120.3
C6—C7—C8119.5 (3)C33—C32—C31118.7 (3)
C6—C7—H7120.2C33—C32—H32120.6
C8—C7—H7120.2C31—C32—H32120.6
C7—C8—C9118.5 (3)N8—C33—C32122.0 (3)
C7—C8—H8120.7N8—C33—H33119.0
C9—C8—H8120.7C32—C33—H33119.0
C10—C9—C8119.1 (3)N9—C34—C35122.2 (3)
C10—C9—H9120.4N9—C34—H34118.9
C8—C9—H9120.4C35—C34—H34118.9
N2—C10—C9122.4 (3)C34—C35—C36120.2 (3)
N2—C10—H10118.8C34—C35—H35119.9
C9—C10—H10118.8C36—C35—H35119.9
N3—C11—C12123.0 (3)C35—C36—C37117.0 (3)
N3—C11—H11118.5C35—C36—C39120.7 (3)
C12—C11—H11118.5C37—C36—C39122.4 (3)
C11—C12—C13119.9 (3)C38—C37—C36120.0 (3)
C11—C12—H12120.0C38—C37—H37120.0
C13—C12—H12120.0C36—C37—H37120.0
C14—C13—C12116.6 (3)N9—C38—C37122.2 (3)
C14—C13—C16122.4 (2)N9—C38—H38118.9
C12—C13—C16121.0 (3)C37—C38—H38118.9
C15—C14—C13120.1 (2)C36—C39—C40114.6 (2)
C15—C14—H14119.9C36—C39—H39A108.6
C13—C14—H14119.9C40—C39—H39A108.6
N3—C15—C14123.0 (3)C36—C39—H39B108.6
N3—C15—H15118.5C40—C39—H39B108.6
C14—C15—H15118.5H39A—C39—H39B107.6
C13—C16—C17113.8 (2)C41—C40—C39108.4 (2)
C13—C16—H16A108.8C41—C40—H40A110.0
C17—C16—H16A108.8C39—C40—H40A110.0
C13—C16—H16B108.8C41—C40—H40B110.0
C17—C16—H16B108.8C39—C40—H40B110.0
H16A—C16—H16B107.7H40A—C40—H40B108.4
C18—C17—C16109.8 (2)C42—C41—C40117.8 (2)
C18—C17—H17A109.7C42—C41—H41A107.9
C16—C17—H17A109.7C40—C41—H41A107.9
C18—C17—H17B109.7C42—C41—H41B107.9
C16—C17—H17B109.7C40—C41—H41B107.9
H17A—C17—H17B108.2H41A—C41—H41B107.2
C19—C18—C17116.9 (2)C43—C42—C45116.5 (2)
C19—C18—H18A108.1C43—C42—C41119.4 (2)
C17—C18—H18A108.1C45—C42—C41124.1 (3)
C19—C18—H18B108.1C44—C43—C42120.8 (3)
C17—C18—H18B108.1C44—C43—H43119.6
H18A—C18—H18B107.3C42—C43—H43119.6
C20—C19—C22116.3 (2)N10—C44—C43122.3 (3)
C20—C19—C18119.5 (2)N10—C44—H44118.8
C22—C19—C18124.2 (3)C43—C44—H44118.8
C21—C20—C19120.7 (3)C46—C45—C42119.8 (3)
C21—C20—H20119.6C46—C45—H45120.1
C19—C20—H20119.6C42—C45—H45120.1
N4—C21—C20122.6 (3)N10—C46—C45123.1 (3)
N4—C21—H21118.7N10—C46—H46118.4
C20—C21—H21118.7C45—C46—H46118.4
C23—C22—C19120.2 (3)H8A—O8—H8B109.5
C23—C22—H22119.9O4—N5—O3120.6 (2)
C19—C22—H22119.9O4—N5—O2120.5 (2)
N4—C23—C22122.9 (3)O3—N5—O2118.9 (3)
N4—C23—H23118.5O7—N6—O6120.9 (3)
C22—C23—H23118.5O7—N6—O5120.0 (3)
N7—Cu2—N881.46 (9)O6—N6—O5119.1 (2)
N7—Cu2—N993.26 (9)O14—N12—O13119.3 (3)
N8—Cu2—N9168.63 (10)O16—N12—O15120.7 (5)
N7—Cu2—N10ii178.30 (9)O14—N12—O12120.5 (2)
N8—Cu2—N10ii97.13 (9)O13—N12—O12120.1 (3)
N9—Cu2—N10ii87.97 (9)O16—N12—O17119.6 (4)
N7—Cu2—O994.37 (8)O15—N12—O17119.6 (4)
C5—N1—C1—C21.3 (4)Cu2—O9—N11—O11176.2 (2)
Cu1—N1—C1—C2172.6 (2)C28—N7—C24—C250.5 (4)
N1—C1—C2—C30.1 (5)Cu2—N7—C24—C25174.3 (2)
C1—C2—C3—C41.5 (5)N7—C24—C25—C260.3 (5)
C2—C3—C4—C51.4 (5)C24—C25—C26—C270.7 (5)
C1—N1—C5—C41.4 (4)C25—C26—C27—C280.3 (5)
Cu1—N1—C5—C4173.2 (2)C24—N7—C28—C270.8 (4)
C1—N1—C5—C6179.8 (2)Cu2—N7—C28—C27175.3 (2)
Cu1—N1—C5—C65.2 (3)C24—N7—C28—C29176.6 (2)
C3—C4—C5—N10.0 (4)Cu2—N7—C28—C292.1 (3)
C3—C4—C5—C6178.3 (3)C26—C27—C28—N70.4 (4)
C10—N2—C6—C71.0 (4)C26—C27—C28—C29176.7 (3)
Cu1—N2—C6—C7172.9 (2)C33—N8—C29—C301.1 (4)
C10—N2—C6—C5179.8 (2)Cu2—N8—C29—C30179.0 (2)
Cu1—N2—C6—C55.8 (3)C33—N8—C29—C28179.8 (2)
N1—C5—C6—N27.4 (3)Cu2—N8—C29—C281.9 (3)
C4—C5—C6—N2171.0 (3)N7—C28—C29—N82.6 (3)
N1—C5—C6—C7171.4 (3)C27—C28—C29—N8174.7 (3)
C4—C5—C6—C710.2 (4)N7—C28—C29—C30178.3 (3)
N2—C6—C7—C81.0 (4)C27—C28—C29—C304.4 (4)
C5—C6—C7—C8179.7 (3)N8—C29—C30—C310.1 (4)
C6—C7—C8—C90.2 (4)C28—C29—C30—C31179.1 (3)
C7—C8—C9—C101.4 (4)C29—C30—C31—C320.5 (5)
C6—N2—C10—C90.3 (4)C30—C31—C32—C330.2 (5)
Cu1—N2—C10—C9173.3 (2)C29—N8—C33—C321.5 (4)
C8—C9—C10—N21.5 (5)Cu2—N8—C33—C32179.2 (2)
C15—N3—C11—C121.0 (4)C31—C32—C33—N80.9 (5)
Cu1—N3—C11—C12179.1 (2)C38—N9—C34—C350.8 (4)
N3—C11—C12—C130.5 (4)Cu2—N9—C34—C35175.6 (2)
C11—C12—C13—C141.7 (4)N9—C34—C35—C362.7 (4)
C11—C12—C13—C16178.0 (2)C34—C35—C36—C372.6 (4)
C12—C13—C14—C151.4 (4)C34—C35—C36—C39177.3 (2)
C16—C13—C14—C15178.3 (2)C35—C36—C37—C380.9 (4)
C11—N3—C15—C141.3 (4)C39—C36—C37—C38179.1 (2)
Cu1—N3—C15—C14179.32 (19)C34—N9—C38—C371.1 (4)
C13—C14—C15—N30.1 (4)Cu2—N9—C38—C37177.34 (19)
C14—C13—C16—C17116.6 (3)C36—C37—C38—N91.0 (4)
C12—C13—C16—C1763.7 (3)C35—C36—C39—C4083.4 (3)
C13—C16—C17—C18174.0 (3)C37—C36—C39—C4096.7 (3)
C16—C17—C18—C19179.4 (3)C36—C39—C40—C41176.4 (2)
C17—C18—C19—C20167.2 (3)C39—C40—C41—C42177.1 (2)
C17—C18—C19—C2213.5 (4)C40—C41—C42—C43172.4 (3)
C22—C19—C20—C210.7 (4)C40—C41—C42—C458.5 (4)
C18—C19—C20—C21178.6 (3)C45—C42—C43—C441.8 (4)
C23—N4—C21—C201.9 (4)C41—C42—C43—C44177.4 (3)
Cu1iii—N4—C21—C20178.5 (2)C46—N10—C44—C430.1 (4)
C19—C20—C21—N40.8 (5)Cu2iv—N10—C44—C43171.9 (2)
C20—C19—C22—C231.1 (4)C42—C43—C44—N101.2 (4)
C18—C19—C22—C23178.2 (3)C43—C42—C45—C461.3 (4)
C21—N4—C23—C221.5 (4)C41—C42—C45—C46177.8 (3)
Cu1iii—N4—C23—C22178.0 (2)C44—N10—C46—C450.5 (4)
C19—C22—C23—N40.0 (5)Cu2iv—N10—C46—C45171.9 (2)
Cu2—O9—N11—O104.1 (4)C42—C45—C46—N100.2 (4)
Symmetry codes: (i) x+3/2, y1/2, z+3/2; (ii) x+1/2, y1/2, 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) top
D—H···AD—HH···AD···AD—H···A
O1—H1A···O50.851.982.814 (3)165
O8—H8A···O30.851.972.820 (3)178
O8—H8B···O130.851.982.767 (3)155
O1—H1A···O60.852.552.993 (3)114
O1—H1A···N60.852.623.316 (3)140
O1—H1B···O6v0.852.392.866 (3)116
C1—H1···N30.932.573.093 (4)116
C1—H1···O14vi0.932.583.172 (4)122
C1—H1···O15vi0.932.643.411 (17)140
C2—H2···O14vi0.932.653.192 (4)118
C7—H7···O12vii0.932.513.266 (4)139
C7—H7···O16vii0.932.092.792 (7)131
C10—H10···N4i0.932.683.199 (4)116
C10—H10···O11viii0.932.543.312 (4)141
C11—H11···O10.932.533.223 (3)132
C11—H11···O6v0.932.413.253 (3)151
C14—H14···O130.932.363.084 (4)135
C14—H14···O140.932.633.504 (4)157
C14—H14···O150.932.273.20 (2)173
C15—H15···O20.932.463.193 (4)135
C21—H21···O1iii0.932.553.140 (4)122
C23—H23···O2iii0.932.433.106 (3)129
C24—H24···N90.932.563.079 (4)116
C25—H25···O12ix0.932.603.181 (4)121
C30—H30···O7x0.932.663.238 (4)121
C33—H33···N10ii0.932.673.195 (4)116
C34—H34···O80.932.473.186 (4)134
C34—H34···O130.932.633.280 (4)127
C35—H35···O150.932.563.18 (2)124
C38—H38···O90.932.603.230 (4)125
C38—H38···O11xi0.932.613.266 (4)128
C44—H44···O8iv0.932.623.275 (4)128
C44—H44···O12iv0.932.313.023 (4)133
C46—H46···O9iv0.932.372.947 (3)120
Symmetry codes: (i) x+3/2, y1/2, z+3/2; (ii) x+1/2, y1/2, 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, z1/2; (viii) x+1, y, z+1; (ix) x1/2, y+1/2, z1/2; (x) x+3/2, y1/2, 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) top
Crystal data top
[Cu(NO3)(C12H8N2)(C13H14N2)(H2O)]NO3F(000) = 2408
Mr = 584.04Dx = 1.585 Mg m3
Monoclinic, P21/nCu Kα radiation, λ = 1.54178 Å
a = 16.0181 (8) ÅCell parameters from 6609 reflections
b = 15.8775 (8) Åθ = 64.3–4.2°
c = 20.0316 (9) ŵ = 1.78 mm1
β = 106.140 (2)°T = 296 K
V = 4893.8 (4) Å3Block, blue
Z = 80.29 × 0.21 × 0.19 mm
Data collection top
Bruker X8 Proteum
diffractometer
6609 reflections with I > 2σ(I)
Detector resolution: 18.4 pixels mm-1Rint = 0.080
φ and ω scansθmax = 64.3°, θmin = 4.2°
Absorption correction: multi-scan
(SADABS; Bruker, 2010)
h = 1818
Tmin = 0.626, Tmax = 0.728k = 1815
41636 measured reflectionsl = 2323
8046 independent reflections
Refinement top
Refinement on F2Primary atom site location: dual
Least-squares matrix: fullHydrogen site location: mixed
R[F2 > 2σ(F2)] = 0.079H-atom parameters constrained
wR(F2) = 0.212 w = 1/[σ2(Fo2) + (0.1279P)2 + 12.1163P]
where P = (Fo2 + 2Fc2)/3
S = 1.05(Δ/σ)max = 0.001
8046 reflectionsΔρmax = 3.14 e Å3
710 parametersΔρmin = 0.62 e Å3
69 restraints
Special details top

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 (Å2) top
xyzUiso*/Ueq
Cu10.23321 (4)0.83303 (4)0.52308 (3)0.0181 (2)
O1W0.1030 (2)0.9223 (2)0.51668 (17)0.0265 (8)
H7A0.0813720.9655880.4932040.040*
H7B0.0641570.9063970.5355030.040*
O10.3580 (2)0.7311 (2)0.54397 (16)0.0264 (8)
O20.3843 (2)0.7203 (2)0.65633 (17)0.0300 (8)
O30.4636 (2)0.6526 (2)0.60283 (18)0.0310 (8)
N10.1684 (2)0.7559 (2)0.57224 (18)0.0174 (8)
N20.2806 (2)0.8807 (2)0.61986 (18)0.0164 (8)
N30.1808 (2)0.78180 (19)0.42809 (16)0.0188 (8)
N40.2055 (2)0.41997 (19)0.02014 (16)0.0145 (8)
N50.4027 (3)0.7016 (2)0.60190 (19)0.0230 (9)
C10.1129 (3)0.6940 (3)0.5471 (2)0.0222 (10)
H10.1014620.6800660.5003330.027*
C20.0711 (3)0.6489 (3)0.5884 (2)0.0265 (11)
H20.0331060.6054810.5692090.032*
C30.0863 (3)0.6690 (3)0.6573 (2)0.0253 (11)
H30.0576440.6402300.6848620.030*
C40.1457 (3)0.7336 (3)0.6861 (2)0.0216 (10)
C50.1686 (3)0.7580 (3)0.7579 (2)0.0272 (11)
H50.1407350.7331500.7878450.033*
C60.2299 (3)0.8165 (3)0.7820 (2)0.0239 (11)
H60.2458320.8290460.8292140.029*
C70.2718 (3)0.8605 (3)0.73766 (19)0.0183 (10)
C80.3376 (3)0.9212 (3)0.7603 (2)0.0241 (11)
H80.3581750.9341610.8073360.029*
C90.3711 (3)0.9609 (3)0.7131 (2)0.0255 (11)
H90.4143191.0013430.7276970.031*
C100.3400 (3)0.9403 (3)0.6425 (2)0.0211 (10)
H100.3616030.9692140.6105220.025*
C110.2467 (3)0.8412 (2)0.66664 (19)0.0164 (9)
C120.1849 (3)0.7753 (3)0.64095 (19)0.0168 (9)
C130.1195 (3)0.8235 (3)0.37982 (19)0.0227 (10)
H130.1005280.8753870.3915820.027*
C140.0837 (3)0.7929 (3)0.3139 (2)0.0207 (10)
H140.0408340.8236540.2825420.025*
C150.1109 (3)0.7161 (3)0.29377 (19)0.0205 (10)
C160.1741 (3)0.6733 (3)0.3442 (2)0.0260 (11)
H160.1944620.6216090.3335370.031*
C170.2067 (3)0.7069 (2)0.4097 (2)0.0254 (11)
H170.2482540.6765500.4425480.030*
C180.0714 (3)0.6852 (3)0.2212 (2)0.0270 (11)
H18A0.0624140.7334570.1902390.032*
H18B0.0145850.6621280.2187710.032*
C190.1221 (3)0.6190 (3)0.1932 (2)0.0225 (10)
H19A0.1240670.5667430.2186560.027*
H19B0.1812930.6381080.1993400.027*
C200.0778 (3)0.6042 (3)0.1159 (2)0.0244 (11)
H20A0.0183350.5864940.1106380.029*
H20B0.0757350.6571910.0913840.029*
C210.1219 (3)0.5395 (2)0.08250 (19)0.0169 (9)
C220.0865 (3)0.4601 (2)0.0644 (2)0.0196 (10)
H220.0341200.4455790.0728480.024*
C230.1293 (2)0.4025 (2)0.0339 (2)0.0182 (9)
H230.1046780.3495400.0223430.022*
C240.2004 (3)0.5561 (3)0.0674 (2)0.0199 (10)
H240.2267060.6084340.0784520.024*
C250.2389 (3)0.4967 (2)0.0366 (2)0.0218 (10)
H250.2907210.5102370.0267420.026*
Cu20.74979 (4)0.58368 (4)0.53016 (3)0.0173 (2)
O2W0.5978 (2)0.6770 (2)0.53157 (19)0.0308 (8)
H14A0.5614860.6625920.5534220.046*
H14B0.5781880.7191320.5058520.046*
O40.8696 (2)0.4933 (2)0.54773 (16)0.0268 (8)
O50.9376 (3)0.5063 (2)0.65718 (18)0.0408 (10)
O60.9894 (2)0.4272 (3)0.5915 (2)0.0396 (10)
N60.7911 (2)0.6338 (2)0.62587 (18)0.0152 (8)
N70.6823 (2)0.5078 (2)0.57643 (18)0.0177 (8)
N80.6994 (2)0.5338 (2)0.43554 (16)0.0179 (8)
N90.7010 (2)0.1775 (2)0.01480 (18)0.0183 (8)
N100.9325 (3)0.4753 (2)0.60026 (19)0.0203 (9)
C260.6307 (3)0.4432 (3)0.5503 (2)0.0227 (10)
H260.6205480.4301400.5034250.027*
C270.5912 (3)0.3944 (3)0.5909 (2)0.0273 (11)
H270.5559010.3492130.5712780.033*
C280.6046 (3)0.4133 (3)0.6600 (2)0.0256 (11)
H280.5787580.3807550.6873740.031*
C290.6576 (3)0.4822 (3)0.6890 (2)0.0207 (10)
C300.6760 (3)0.5075 (3)0.7604 (2)0.0249 (11)
H300.6493520.4798640.7899330.030*
C310.7314 (3)0.5709 (3)0.7847 (2)0.0230 (10)
H310.7421620.5862590.8311630.028*
C320.7748 (3)0.6159 (3)0.74203 (19)0.0190 (10)
C330.8384 (3)0.6783 (3)0.7656 (2)0.0258 (11)
H330.8544830.6941430.8121770.031*
C340.8765 (3)0.7156 (3)0.7202 (2)0.0261 (11)
H340.9195650.7559310.7357830.031*
C350.8504 (3)0.6928 (3)0.6499 (2)0.0213 (10)
H350.8753840.7199450.6191370.026*
C360.7544 (3)0.5950 (2)0.67135 (19)0.0160 (9)
C370.6957 (3)0.5270 (2)0.64473 (19)0.0161 (9)
C380.6286 (3)0.5692 (3)0.39248 (19)0.0248 (11)
H380.5988580.6101560.4099940.030*
C390.5984 (3)0.5474 (3)0.3236 (2)0.0221 (10)
H390.5496830.5743280.2953200.027*
C400.6402 (3)0.4854 (3)0.29583 (18)0.0182 (10)
C410.7121 (3)0.4476 (3)0.3414 (2)0.0240 (11)
H410.7418450.4051770.3255180.029*
C420.7396 (3)0.4726 (3)0.4099 (2)0.0238 (11)
H420.7876780.4462230.4394040.029*
C430.6083 (3)0.4660 (3)0.21981 (19)0.0220 (10)
H43A0.6174740.5155330.1944360.026*
H43B0.5461020.4566560.2084540.026*
C440.6488 (3)0.3908 (3)0.19280 (19)0.0209 (10)
H44A0.6383270.3396650.2157110.025*
H44B0.7110850.3986950.2027200.025*
C450.6081 (3)0.3833 (3)0.1143 (2)0.0240 (10)
H45A0.5456650.3773740.1053080.029*
H45B0.6188770.4350630.0923520.029*
C460.6416 (3)0.3105 (2)0.0810 (2)0.0179 (9)
C470.5998 (3)0.2331 (2)0.0711 (2)0.0189 (10)
H470.5505650.2248250.0862360.023*
C480.6312 (2)0.1684 (2)0.0390 (2)0.0168 (9)
H480.6030720.1166230.0338020.020*
C490.7159 (3)0.3179 (3)0.0577 (2)0.0209 (10)
H490.7474480.3678660.0647260.025*
C500.7423 (3)0.2522 (2)0.0246 (2)0.0208 (10)
H500.7907630.2592530.0082410.025*
O70.0576 (3)1.0284 (2)0.4036 (2)0.0415 (10)
O80.0551 (4)1.1244 (3)0.3303 (2)0.0646 (15)
O90.0131 (3)1.1526 (2)0.4204 (2)0.0430 (10)
N110.0421 (3)1.1023 (2)0.3858 (2)0.0230 (9)
O100.5661 (3)0.8761 (2)0.3550 (2)0.0397 (10)
O110.5582 (3)0.8222 (2)0.45225 (18)0.0397 (10)
O120.5325 (2)0.7453 (2)0.36039 (18)0.0325 (8)
N120.5518 (3)0.8143 (3)0.3890 (2)0.0257 (9)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cu10.0283 (4)0.0195 (4)0.0079 (3)0.0090 (3)0.0074 (3)0.0028 (2)
O1W0.0272 (19)0.033 (2)0.0218 (18)0.0046 (15)0.0106 (15)0.0033 (14)
O10.035 (2)0.0251 (18)0.0162 (17)0.0022 (15)0.0024 (15)0.0031 (13)
O20.041 (2)0.0304 (19)0.0199 (17)0.0057 (16)0.0107 (16)0.0041 (15)
O30.033 (2)0.0293 (19)0.0275 (19)0.0047 (16)0.0038 (16)0.0022 (15)
N10.024 (2)0.0146 (19)0.0129 (18)0.0021 (15)0.0048 (16)0.0020 (14)
N20.021 (2)0.0150 (19)0.0123 (18)0.0011 (15)0.0031 (15)0.0022 (14)
N30.026 (2)0.019 (2)0.0110 (18)0.0035 (16)0.0054 (16)0.0014 (15)
N40.0273 (18)0.0133 (16)0.0029 (14)0.0141 (14)0.0040 (13)0.0020 (12)
N50.033 (2)0.015 (2)0.018 (2)0.0051 (17)0.0015 (18)0.0024 (16)
C10.024 (3)0.016 (2)0.025 (2)0.0023 (19)0.005 (2)0.0004 (19)
C20.022 (3)0.025 (3)0.031 (3)0.003 (2)0.003 (2)0.007 (2)
C30.022 (3)0.023 (3)0.032 (3)0.0006 (19)0.009 (2)0.014 (2)
C40.024 (3)0.025 (3)0.018 (2)0.006 (2)0.009 (2)0.0086 (19)
C50.029 (3)0.040 (3)0.016 (2)0.006 (2)0.013 (2)0.011 (2)
C60.031 (3)0.031 (3)0.009 (2)0.009 (2)0.0051 (19)0.0049 (19)
C70.023 (2)0.020 (2)0.012 (2)0.0065 (19)0.0044 (18)0.0025 (17)
C80.032 (3)0.026 (3)0.011 (2)0.003 (2)0.001 (2)0.0040 (18)
C90.032 (3)0.023 (3)0.017 (2)0.001 (2)0.000 (2)0.0033 (19)
C100.029 (3)0.018 (2)0.015 (2)0.003 (2)0.0038 (19)0.0016 (18)
C110.022 (2)0.016 (2)0.012 (2)0.0045 (18)0.0060 (18)0.0023 (17)
C120.018 (2)0.019 (2)0.013 (2)0.0049 (18)0.0043 (18)0.0009 (17)
C130.032 (3)0.017 (2)0.022 (2)0.004 (2)0.011 (2)0.0036 (18)
C140.024 (3)0.020 (2)0.017 (2)0.0097 (19)0.0040 (19)0.0004 (18)
C150.025 (3)0.022 (2)0.015 (2)0.0014 (19)0.0068 (19)0.0008 (18)
C160.035 (3)0.021 (3)0.019 (2)0.009 (2)0.003 (2)0.0059 (19)
C170.035 (3)0.023 (3)0.013 (2)0.007 (2)0.002 (2)0.0039 (19)
C180.033 (3)0.028 (3)0.017 (2)0.010 (2)0.002 (2)0.007 (2)
C190.033 (3)0.021 (2)0.015 (2)0.008 (2)0.009 (2)0.0010 (18)
C200.030 (3)0.024 (3)0.020 (2)0.006 (2)0.008 (2)0.0025 (19)
C210.026 (2)0.018 (2)0.0048 (19)0.0017 (18)0.0001 (17)0.0017 (16)
C220.027 (3)0.020 (2)0.015 (2)0.0008 (19)0.0101 (19)0.0009 (18)
C230.021 (2)0.016 (2)0.017 (2)0.0015 (18)0.0038 (19)0.0003 (17)
C240.028 (3)0.016 (2)0.014 (2)0.0040 (19)0.0021 (19)0.0017 (17)
C250.013 (2)0.039 (3)0.013 (2)0.003 (2)0.0045 (18)0.005 (2)
Cu20.0280 (4)0.0167 (4)0.0084 (3)0.0062 (3)0.0071 (3)0.0021 (2)
O2W0.028 (2)0.031 (2)0.033 (2)0.0006 (15)0.0078 (16)0.0056 (15)
O40.0245 (19)0.0303 (19)0.0197 (17)0.0107 (15)0.0036 (14)0.0011 (14)
O50.057 (3)0.040 (2)0.0185 (18)0.0170 (19)0.0003 (17)0.0080 (16)
O60.032 (2)0.046 (2)0.036 (2)0.0184 (18)0.0012 (17)0.0119 (18)
N60.022 (2)0.0127 (18)0.0112 (17)0.0001 (15)0.0045 (15)0.0002 (14)
N70.021 (2)0.0169 (19)0.0147 (18)0.0022 (15)0.0044 (16)0.0010 (15)
N80.026 (2)0.0174 (19)0.0111 (18)0.0028 (16)0.0064 (16)0.0019 (14)
N90.031 (2)0.0125 (19)0.0120 (18)0.0060 (16)0.0077 (16)0.0030 (14)
N100.031 (2)0.0140 (19)0.017 (2)0.0038 (17)0.0084 (17)0.0003 (15)
C260.024 (3)0.021 (2)0.023 (2)0.001 (2)0.006 (2)0.0062 (19)
C270.027 (3)0.027 (3)0.027 (3)0.009 (2)0.007 (2)0.002 (2)
C280.024 (3)0.028 (3)0.027 (3)0.003 (2)0.010 (2)0.008 (2)
C290.022 (2)0.024 (2)0.018 (2)0.0019 (19)0.0085 (19)0.0047 (19)
C300.030 (3)0.032 (3)0.016 (2)0.004 (2)0.013 (2)0.009 (2)
C310.031 (3)0.029 (3)0.011 (2)0.006 (2)0.009 (2)0.0024 (19)
C320.025 (2)0.021 (2)0.012 (2)0.0062 (19)0.0050 (18)0.0013 (18)
C330.035 (3)0.028 (3)0.012 (2)0.000 (2)0.003 (2)0.0037 (19)
C340.036 (3)0.024 (3)0.016 (2)0.008 (2)0.004 (2)0.0055 (19)
C350.028 (3)0.021 (2)0.015 (2)0.005 (2)0.0059 (19)0.0027 (18)
C360.017 (2)0.019 (2)0.011 (2)0.0022 (17)0.0021 (17)0.0012 (17)
C370.019 (2)0.017 (2)0.013 (2)0.0055 (18)0.0056 (18)0.0013 (17)
C380.033 (3)0.025 (3)0.020 (2)0.005 (2)0.012 (2)0.006 (2)
C390.023 (3)0.027 (3)0.017 (2)0.004 (2)0.0056 (19)0.0031 (19)
C400.027 (3)0.014 (2)0.015 (2)0.0060 (18)0.0078 (19)0.0044 (17)
C410.035 (3)0.021 (2)0.016 (2)0.005 (2)0.006 (2)0.0048 (18)
C420.033 (3)0.022 (2)0.014 (2)0.005 (2)0.002 (2)0.0004 (18)
C430.031 (3)0.019 (2)0.015 (2)0.001 (2)0.004 (2)0.0030 (18)
C440.030 (3)0.016 (2)0.016 (2)0.0020 (19)0.006 (2)0.0026 (18)
C450.037 (3)0.019 (2)0.016 (2)0.005 (2)0.005 (2)0.0015 (19)
C460.025 (2)0.018 (2)0.009 (2)0.0016 (19)0.0018 (18)0.0012 (17)
C470.020 (2)0.024 (2)0.016 (2)0.0031 (19)0.0095 (19)0.0022 (18)
C480.023 (2)0.017 (2)0.012 (2)0.0064 (18)0.0057 (18)0.0037 (17)
C490.027 (3)0.016 (2)0.017 (2)0.0084 (19)0.0007 (19)0.0031 (18)
C500.020 (2)0.025 (3)0.020 (2)0.0037 (19)0.0089 (19)0.0016 (19)
O70.045 (2)0.023 (2)0.049 (2)0.0086 (17)0.0009 (19)0.0086 (17)
O80.116 (5)0.044 (3)0.058 (3)0.016 (3)0.063 (3)0.005 (2)
O90.055 (3)0.036 (2)0.047 (2)0.0023 (19)0.030 (2)0.0087 (19)
N110.029 (2)0.018 (2)0.022 (2)0.0031 (17)0.0077 (18)0.0017 (17)
O100.051 (3)0.0209 (19)0.052 (2)0.0036 (17)0.022 (2)0.0083 (18)
O110.057 (3)0.037 (2)0.0239 (19)0.0203 (19)0.0087 (18)0.0035 (16)
O120.040 (2)0.0207 (19)0.034 (2)0.0044 (16)0.0074 (17)0.0018 (15)
N120.028 (2)0.022 (2)0.028 (2)0.0014 (18)0.0086 (18)0.0015 (18)
Geometric parameters (Å, º) top
Cu1—N22.022 (3)Cu2—N9ii2.012 (3)
Cu1—N4i2.023 (3)Cu2—O42.343 (3)
Cu1—N32.024 (3)Cu2—O2W2.856 (4)
Cu1—N12.029 (4)O2W—H14A0.8507
Cu1—O1W2.496 (3)O2W—H14B0.8500
Cu1—O12.515 (3)O4—N101.271 (5)
O1W—H7A0.8502O5—N101.224 (5)
O1W—H7B0.8501O6—N101.238 (5)
O1—N51.271 (5)N6—C351.325 (6)
O2—N51.241 (5)N6—C361.361 (5)
O3—N51.245 (5)N7—C261.331 (6)
N1—C11.327 (6)N7—C371.359 (5)
N1—C121.362 (5)N8—C381.343 (3)
N2—C101.330 (6)N8—C421.344 (3)
N2—C111.359 (5)N9—C481.343 (3)
N3—C171.343 (3)N9—C501.345 (3)
N3—C131.346 (3)C26—C271.397 (5)
N4—C251.335 (3)C26—H260.9300
N4—C231.353 (3)C27—C281.372 (6)
C1—C21.397 (5)C27—H270.9300
C1—H10.9300C28—C291.408 (5)
C2—C31.371 (6)C28—H280.9300
C2—H20.9300C29—C371.402 (5)
C3—C41.408 (5)C29—C301.436 (5)
C3—H30.9300C30—C311.341 (6)
C4—C121.402 (5)C30—H300.9300
C4—C51.436 (5)C31—C321.434 (5)
C5—C61.340 (6)C31—H310.9300
C5—H50.9300C32—C361.402 (5)
C6—C71.435 (5)C32—C331.405 (5)
C6—H60.9300C33—C341.364 (6)
C7—C111.401 (5)C33—H330.9300
C7—C81.406 (5)C34—C351.400 (5)
C8—C91.365 (6)C34—H340.9300
C8—H80.9300C35—H350.9300
C9—C101.401 (5)C36—C371.433 (5)
C9—H90.9300C38—C391.374 (5)
C10—H100.9300C38—H380.9300
C11—C121.434 (5)C39—C401.392 (5)
C13—C141.374 (5)C39—H390.9300
C13—H130.9300C40—C411.391 (5)
C14—C151.392 (5)C40—C431.497 (5)
C14—H140.9300C41—C421.378 (5)
C15—C161.392 (5)C41—H410.9300
C15—C181.498 (5)C42—H420.9300
C16—C171.379 (5)C43—C441.527 (5)
C16—H160.9300C43—H43A0.9700
C17—H170.9300C43—H43B0.9700
C18—C191.527 (5)C44—C451.531 (5)
C18—H18A0.9700C44—H44A0.9700
C18—H18B0.9700C44—H44B0.9700
C19—C201.531 (5)C45—C461.505 (5)
C19—H19A0.9700C45—H45A0.9700
C19—H19B0.9700C45—H45B0.9700
C20—C211.506 (5)C46—C471.386 (5)
C20—H20A0.9700C46—C491.400 (5)
C20—H20B0.9700C47—C481.380 (5)
C21—C221.388 (5)C47—H470.9300
C21—C241.398 (5)C48—H480.9300
C22—C231.383 (5)C49—C501.365 (5)
C22—H220.9300C49—H490.9300
C23—H230.9300C50—H500.9300
C24—C251.365 (5)O7—N111.232 (5)
C24—H240.9300O8—N111.238 (6)
C25—H250.9300O9—N111.231 (5)
Cu2—N82.005 (3)O10—N121.251 (5)
Cu2—N72.008 (4)O11—N121.249 (5)
Cu2—N62.010 (3)O12—N121.236 (5)
N2—Cu1—N4i93.31 (14)N8—Cu2—N9ii88.53 (15)
N2—Cu1—N3176.82 (15)N7—Cu2—N9ii168.16 (14)
N4i—Cu1—N389.75 (14)N6—Cu2—N9ii93.88 (15)
N2—Cu1—N182.34 (15)N8—Cu2—O489.86 (12)
N4i—Cu1—N1173.97 (14)N7—Cu2—O494.95 (14)
N3—Cu1—N194.55 (15)N6—Cu2—O493.45 (13)
N2—Cu1—O1W85.53 (13)N9ii—Cu2—O496.58 (12)
N4i—Cu1—O1W95.09 (12)N8—Cu2—O2W95.40 (12)
N3—Cu1—O1W93.31 (12)N7—Cu2—O2W74.75 (13)
N1—Cu1—O1W80.46 (13)N6—Cu2—O2W80.86 (13)
N2—Cu1—O190.71 (13)N9ii—Cu2—O2W93.53 (11)
N4i—Cu1—O193.00 (12)O4—Cu2—O2W168.72 (11)
N3—Cu1—O190.03 (11)Cu2—O2W—H14A124.9
N1—Cu1—O191.23 (13)Cu2—O2W—H14B125.1
O1W—Cu1—O1171.26 (11)H14A—O2W—H14B109.4
Cu1—O1W—H7A133.9N10—O4—Cu2133.6 (3)
Cu1—O1W—H7B120.8C35—N6—C36118.4 (3)
H7A—O1W—H7B104.5C35—N6—Cu2129.8 (3)
N5—O1—Cu1127.5 (3)C36—N6—Cu2111.7 (3)
C1—N1—C12118.2 (4)C26—N7—C37118.4 (4)
C1—N1—Cu1129.9 (3)C26—N7—Cu2129.5 (3)
C12—N1—Cu1111.8 (3)C37—N7—Cu2112.1 (3)
C10—N2—C11118.5 (3)C38—N8—C42117.8 (3)
C10—N2—Cu1129.5 (3)C38—N8—Cu2119.2 (2)
C11—N2—Cu1111.9 (3)C42—N8—Cu2122.5 (3)
C17—N3—C13117.3 (3)C48—N9—C50117.8 (3)
C17—N3—Cu1122.3 (2)C48—N9—Cu2iv123.4 (2)
C13—N3—Cu1120.4 (2)C50—N9—Cu2iv118.7 (3)
C25—N4—C23117.4 (3)O5—N10—O6121.2 (4)
C25—N4—Cu1iii121.3 (3)O5—N10—O4120.9 (4)
C23—N4—Cu1iii121.3 (2)O6—N10—O4117.8 (4)
O2—N5—O3120.8 (4)N7—C26—C27122.1 (4)
O2—N5—O1120.2 (4)N7—C26—H26119.0
O3—N5—O1118.9 (4)C27—C26—H26119.0
N1—C1—C2122.3 (4)C28—C27—C26119.8 (4)
N1—C1—H1118.8C28—C27—H27120.1
C2—C1—H1118.8C26—C27—H27120.1
C3—C2—C1119.8 (4)C27—C28—C29119.5 (4)
C3—C2—H2120.1C27—C28—H28120.2
C1—C2—H2120.1C29—C28—H28120.2
C2—C3—C4119.4 (4)C37—C29—C28116.9 (3)
C2—C3—H3120.3C37—C29—C30118.9 (4)
C4—C3—H3120.3C28—C29—C30124.2 (3)
C12—C4—C3116.9 (3)C31—C30—C29120.3 (4)
C12—C4—C5118.8 (4)C31—C30—H30119.9
C3—C4—C5124.2 (3)C29—C30—H30119.9
C6—C5—C4120.4 (4)C30—C31—C32122.6 (3)
C6—C5—H5119.8C30—C31—H31118.7
C4—C5—H5119.8C32—C31—H31118.7
C5—C6—C7122.4 (4)C36—C32—C33116.8 (3)
C5—C6—H6118.8C36—C32—C31118.0 (3)
C7—C6—H6118.8C33—C32—C31125.2 (3)
C11—C7—C8117.1 (3)C34—C33—C32119.9 (4)
C11—C7—C6118.0 (3)C34—C33—H33120.1
C8—C7—C6124.8 (3)C32—C33—H33120.1
C9—C8—C7119.7 (4)C33—C34—C35119.7 (4)
C9—C8—H8120.1C33—C34—H34120.2
C7—C8—H8120.1C35—C34—H34120.2
C8—C9—C10119.6 (4)N6—C35—C34122.2 (4)
C8—C9—H9120.2N6—C35—H35118.9
C10—C9—H9120.2C34—C35—H35118.9
N2—C10—C9122.0 (4)N6—C36—C32123.1 (3)
N2—C10—H10119.0N6—C36—C37116.9 (3)
C9—C10—H10119.0C32—C36—C37119.9 (3)
N2—C11—C7122.8 (3)N7—C37—C29123.2 (4)
N2—C11—C12117.2 (3)N7—C37—C36116.5 (3)
C7—C11—C12120.0 (3)C29—C37—C36120.2 (3)
N1—C12—C4123.2 (4)N8—C38—C39122.6 (3)
N1—C12—C11116.7 (3)N8—C38—H38118.7
C4—C12—C11120.1 (3)C39—C38—H38118.7
N3—C13—C14122.8 (3)C38—C39—C40120.3 (4)
N3—C13—H13118.6C38—C39—H39119.8
C14—C13—H13118.6C40—C39—H39119.8
C13—C14—C15120.5 (3)C41—C40—C39116.5 (3)
C13—C14—H14119.7C41—C40—C43124.4 (3)
C15—C14—H14119.7C39—C40—C43119.1 (3)
C16—C15—C14116.1 (3)C42—C41—C40120.4 (4)
C16—C15—C18124.8 (3)C42—C41—H41119.8
C14—C15—C18119.1 (3)C40—C41—H41119.8
C17—C16—C15120.6 (4)N8—C42—C41122.3 (4)
C17—C16—H16119.7N8—C42—H42118.8
C15—C16—H16119.7C41—C42—H42118.8
N3—C17—C16122.6 (4)C40—C43—C44117.6 (3)
N3—C17—H17118.7C40—C43—H43A107.9
C16—C17—H17118.7C44—C43—H43A107.9
C15—C18—C19117.2 (3)C40—C43—H43B107.9
C15—C18—H18A108.0C44—C43—H43B107.9
C19—C18—H18A108.0H43A—C43—H43B107.2
C15—C18—H18B108.0C43—C44—C45108.9 (3)
C19—C18—H18B108.0C43—C44—H44A109.9
H18A—C18—H18B107.2C45—C44—H44A109.9
C18—C19—C20109.4 (3)C43—C44—H44B109.9
C18—C19—H19A109.8C45—C44—H44B109.9
C20—C19—H19A109.8H44A—C44—H44B108.3
C18—C19—H19B109.8C46—C45—C44114.4 (3)
C20—C19—H19B109.8C46—C45—H45A108.7
H19A—C19—H19B108.2C44—C45—H45A108.7
C21—C20—C19114.3 (3)C46—C45—H45B108.7
C21—C20—H20A108.7C44—C45—H45B108.7
C19—C20—H20A108.7H45A—C45—H45B107.6
C21—C20—H20B108.7C47—C46—C49116.6 (3)
C19—C20—H20B108.7C47—C46—C45121.8 (3)
H20A—C20—H20B107.6C49—C46—C45121.6 (3)
C22—C21—C24116.2 (3)C48—C47—C46120.2 (3)
C22—C21—C20121.9 (3)C48—C47—H47119.9
C24—C21—C20121.9 (3)C46—C47—H47119.9
C23—C22—C21120.0 (4)N9—C48—C47122.4 (3)
C23—C22—H22120.0N9—C48—H48118.8
C21—C22—H22120.0C47—C48—H48118.8
N4—C23—C22122.7 (3)C50—C49—C46120.3 (3)
N4—C23—H23118.6C50—C49—H49119.8
C22—C23—H23118.6C46—C49—H49119.8
C25—C24—C21120.9 (3)N9—C50—C49122.6 (3)
C25—C24—H24119.5N9—C50—H50118.7
C21—C24—H24119.5C49—C50—H50118.7
N4—C25—C24122.8 (3)O9—N11—O7122.2 (4)
N4—C25—H25118.6O9—N11—O8120.4 (4)
C24—C25—H25118.6O7—N11—O8117.4 (4)
N8—Cu2—N794.16 (15)O12—N12—O11119.9 (4)
N8—Cu2—N6175.66 (15)O12—N12—O10120.2 (4)
N7—Cu2—N682.76 (15)O11—N12—O10119.9 (4)
Cu1—O1—N5—O22.7 (6)Cu2—O4—N10—O52.1 (7)
Cu1—O1—N5—O3178.7 (3)Cu2—O4—N10—O6175.9 (3)
C12—N1—C1—C20.4 (7)C37—N7—C26—C270.9 (7)
Cu1—N1—C1—C2177.4 (4)Cu2—N7—C26—C27177.2 (4)
N1—C1—C2—C30.7 (7)N7—C26—C27—C280.7 (8)
C1—C2—C3—C41.6 (7)C26—C27—C28—C290.4 (8)
C2—C3—C4—C121.4 (7)C27—C28—C29—C371.3 (7)
C2—C3—C4—C5178.0 (5)C27—C28—C29—C30180.0 (5)
C12—C4—C5—C63.6 (7)C37—C29—C30—C312.7 (7)
C3—C4—C5—C6175.7 (5)C28—C29—C30—C31176.0 (5)
C4—C5—C6—C73.5 (7)C29—C30—C31—C320.2 (7)
C5—C6—C7—C110.3 (7)C30—C31—C32—C363.3 (7)
C5—C6—C7—C8178.7 (5)C30—C31—C32—C33174.8 (5)
C11—C7—C8—C92.9 (7)C36—C32—C33—C340.5 (7)
C6—C7—C8—C9178.1 (5)C31—C32—C33—C34178.6 (5)
C7—C8—C9—C100.5 (7)C32—C33—C34—C351.5 (8)
C11—N2—C10—C92.7 (7)C36—N6—C35—C340.6 (7)
Cu1—N2—C10—C9174.3 (3)Cu2—N6—C35—C34174.6 (4)
C8—C9—C10—N22.5 (8)C33—C34—C35—N62.1 (8)
C10—N2—C11—C70.1 (7)C35—N6—C36—C321.6 (6)
Cu1—N2—C11—C7177.4 (3)Cu2—N6—C36—C32177.6 (3)
C10—N2—C11—C12177.9 (4)C35—N6—C36—C37175.3 (4)
Cu1—N2—C11—C120.4 (5)Cu2—N6—C36—C370.7 (5)
C8—C7—C11—N22.7 (7)C33—C32—C36—N62.1 (7)
C6—C7—C11—N2178.2 (4)C31—C32—C36—N6179.6 (4)
C8—C7—C11—C12175.1 (4)C33—C32—C36—C37174.7 (4)
C6—C7—C11—C124.0 (6)C31—C32—C36—C373.6 (6)
C1—N1—C12—C40.6 (7)C26—N7—C37—C290.1 (7)
Cu1—N1—C12—C4177.6 (3)Cu2—N7—C37—C29178.5 (3)
C1—N1—C12—C11178.6 (4)C26—N7—C37—C36177.6 (4)
Cu1—N1—C12—C113.3 (5)Cu2—N7—C37—C360.8 (5)
C3—C4—C12—N10.3 (7)C28—C29—C37—N71.2 (7)
C5—C4—C12—N1179.1 (4)C30—C29—C37—N7179.9 (4)
C3—C4—C12—C11179.5 (4)C28—C29—C37—C36176.5 (4)
C5—C4—C12—C110.0 (7)C30—C29—C37—C362.3 (7)
N2—C11—C12—N12.5 (6)N6—C36—C37—N70.1 (6)
C7—C11—C12—N1175.4 (4)C32—C36—C37—N7176.9 (4)
N2—C11—C12—C4178.3 (4)N6—C36—C37—C29177.8 (4)
C7—C11—C12—C43.8 (6)C32—C36—C37—C290.8 (6)
C17—N3—C13—C140.3 (7)C42—N8—C38—C392.4 (7)
Cu1—N3—C13—C14178.0 (4)Cu2—N8—C38—C39169.5 (4)
N3—C13—C14—C150.9 (7)N8—C38—C39—C401.2 (8)
C13—C14—C15—C161.1 (7)C38—C39—C40—C410.5 (7)
C13—C14—C15—C18179.1 (5)C38—C39—C40—C43177.1 (4)
C14—C15—C16—C170.3 (7)C39—C40—C41—C420.9 (7)
C18—C15—C16—C17179.9 (5)C43—C40—C41—C42176.5 (5)
C13—N3—C17—C161.2 (7)C38—N8—C42—C411.9 (7)
Cu1—N3—C17—C16177.1 (4)Cu2—N8—C42—C41169.7 (4)
C15—C16—C17—N30.9 (8)C40—C41—C42—N80.3 (8)
C16—C15—C18—C1920.5 (7)C41—C40—C43—C449.6 (7)
C14—C15—C18—C19159.7 (5)C39—C40—C43—C44173.1 (4)
C15—C18—C19—C20172.6 (4)C40—C43—C44—C45179.1 (4)
C18—C19—C20—C21179.7 (4)C43—C44—C45—C46179.2 (4)
C19—C20—C21—C22107.0 (5)C44—C45—C46—C4793.7 (5)
C19—C20—C21—C2473.5 (5)C44—C45—C46—C4987.1 (5)
C24—C21—C22—C230.6 (6)C49—C46—C47—C480.8 (6)
C20—C21—C22—C23179.9 (4)C45—C46—C47—C48178.5 (4)
C25—N4—C23—C220.6 (6)C50—N9—C48—C471.9 (6)
Cu1iii—N4—C23—C22178.9 (3)Cu2iv—N9—C48—C47178.4 (3)
C21—C22—C23—N40.2 (7)C46—C47—C48—N91.5 (7)
C22—C21—C24—C250.0 (6)C47—C46—C49—C502.5 (6)
C20—C21—C24—C25179.5 (4)C45—C46—C49—C50176.8 (4)
C23—N4—C25—C241.2 (6)C48—N9—C50—C490.1 (7)
Cu1iii—N4—C25—C24178.4 (3)Cu2iv—N9—C50—C49176.8 (3)
C21—C24—C25—N40.9 (7)C46—C49—C50—N92.1 (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, y1/2, z+1/2; (iv) x+3/2, y1/2, z+1/2.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1W—H7A···O70.852.002.754 (5)148
O1W—H7B···O9v0.851.952.787 (6)168
O2W—H14A···O30.852.082.918 (3)168
O2W—H14B···O110.851.932.772 (5)168
C1—H1···O6vi0.932.633.401 (6)141
C9—H9···O10vii0.932.633.215 (6)121
C10—H10···N4i0.932.663.152 (5)114
C13—H13···O1W0.932.603.232 (5)125
C13—H13···O70.932.553.471 (5)169
C17—H17···O10.932.453.103 (5)128
C22—H22···O11iii0.932.423.137 (5)134
C23—H23···O1iii0.932.473.170 (5)132
C25—H25···O1Wiii0.932.543.233 (5)132
C25—H25···O7iii0.932.463.184 (6)135
C26—H26···O3vi0.932.543.380 (5)150
C26—H26···N80.932.673.157 (5)114
C34—H34···O8vii0.932.413.048 (6)126
C34—H34···O12viii0.932.643.258 (6)124
C38—H38···O120.932.483.170 (5)131
C42—H42···O40.932.322.978 (5)127
C47—H47···O6ix0.932.623.190 (5)120
C48—H48···O6ix0.932.513.147 (5)126
C50—H50···O2Wiv0.932.513.295 (5)142
C50—H50···O11iv0.932.533.293 (5)139
Symmetry codes: (i) x+1/2, y+1/2, z+1/2; (iii) x+1/2, y1/2, z+1/2; (iv) x+3/2, y1/2, 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) x1/2, y+1/2, z1/2.
 

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