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The design and synthesis of metal–organic frameworks (MOFs) have attracted much inter­est due to the aesthetics of their crystalline architectures and their potential applications as new functional materials. A new twofold inter­penetrated three-dimensional (3D) MOF, namely, poly[[tri­aqua­(μ4-(2R,2′R)-2,2′-{[1,4-phenyl­enebis(carbon­yl)]bis­(aza­nedi­yl)}dipropionato-κ7O1:O1,O1′:O4:O4,O4′,O4′′)(μ3-(2R,2′R)-2,2′-{[1,4-phenyl­enebis(carbon­yl)]bis­(aza­nedi­yl)}dipropionato-κ3O1:O4:O4)dicadmium(II)] dihydrate], {[Cd2(C14H14N2O6)2(H2O)3]·2H2O}n, (I), has been synthesized by the reaction of Cd(CH3COO)2·2H2O with the syn­thesized ligand (2R,2′R)-2,2′-{[1,4-phenyl­enebis(carbon­yl)]bis­(aza­nedi­yl)}di­pro­pi­onic acid (H2L). Single-crystal X-ray diffraction analysis reveals that the carboxyl­ate groups from two crystallographically independent L2− dianions link the cadmium cations into a one-dimensional helical secondary building unit (SBU). The resulting SBUs are extended into a 3D metal–organic framework via the terephthalamide moiety of the ligand as a spacer. In the crystal, two independent MOFs inter­penetrate each other, thus producing a twofold inter­penetrated 3D architecture, which shows an unprecedented 2-nodal (7,9)-connected net with the point (Schläfli) symbol (37·46·58)(38·411·516·6). MOF (I) was further characterized by elemental analysis, IR spectroscopy, powder X-ray diffraction and thermogravimetric analysis. The photoluminescence properties and UV–Vis absorption spectrum of (I) have also been investigated. The MOF exhibits enhanced fluorescence emission with a high photoluminescence quantum yield of 31.55% and a longer lifetime com­pared with free H2L.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S2053229621010524/lf3123sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2053229621010524/lf3123Isup2.hkl
Contains datablock I

pdf

Portable Document Format (PDF) file https://doi.org/10.1107/S2053229621010524/lf3123sup3.pdf
Additional figures

CCDC reference: 659528

Computing details top

Data collection: APEX2 (Bruker, 2004); cell refinement: SAINT (Bruker, 2004); data reduction: SAINT (Bruker, 2004); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL2014 (Sheldrick, 2015); molecular graphics: DIAMOND (Brandenburg, 2008); software used to prepare material for publication: SHELXL2014 (Sheldrick, 2015).

Poly[[triaqua(µ4-(2R,2'R)-2,2'-{[1,4-phenylenebis(carbonyl)]bis(azanediyl)}dipropionato-κ7O1:O1,O1':O4:O4,O4',O4'')(µ3-(2R,2'R)-2,2'-{[1,4-phenylenebis(carbonyl)]bis(azanediyl)}dipropionato-κ3O1:O4:O4)dicadmium(II)] dihydrate] top
Crystal data top
[Cd2(C14H14N2O6)2(H2O)3]·2H2ODx = 1.797 Mg m3
Mr = 927.42Mo Kα radiation, λ = 0.71073 Å
Orthorhombic, P212121Cell parameters from 9942 reflections
a = 13.8013 (8) Åθ = 2.4–27.6°
b = 14.5077 (8) ŵ = 1.32 mm1
c = 17.1208 (10) ÅT = 298 K
V = 3428.0 (3) Å3Block, colorless
Z = 40.33 × 0.15 × 0.10 mm
F(000) = 1864
Data collection top
Bruker APEX II CCD area detector
diffractometer
7587 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tubeRint = 0.028
phi and ω scansθmax = 27.6°, θmin = 1.8°
Absorption correction: multi-scan
(SADABS; Bruker, 2004)
h = 1717
Tmin = 0.673, Tmax = 0.876k = 1818
29962 measured reflectionsl = 2222
7906 independent reflections
Refinement top
Refinement on F2Hydrogen site location: inferred from neighbouring sites
Least-squares matrix: fullH-atom parameters constrained
R[F2 > 2σ(F2)] = 0.020 w = 1/[σ2(Fo2) + (0.0226P)2 + 0.6407P]
where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.048(Δ/σ)max = 0.001
S = 1.04Δρmax = 0.34 e Å3
7906 reflectionsΔρmin = 0.40 e Å3
465 parametersExtinction correction: SHELXL2014 (Sheldrick, 2015), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
0 restraintsExtinction coefficient: 0.00043 (10)
Primary atom site location: structure-invariant direct methodsAbsolute structure: Flack x determined using 3249 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons et al., 2013)
Secondary atom site location: difference Fourier mapAbsolute structure parameter: 0.011 (7)
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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
C10.5901 (2)0.3792 (2)0.86129 (18)0.0228 (6)
C20.6153 (2)0.4766 (2)0.89150 (18)0.0224 (6)
H20.57430.52120.86400.027*
C30.6001 (3)0.4890 (2)0.97862 (19)0.0327 (8)
H3A0.64030.44641.00660.049*
H3B0.53330.47770.99120.049*
H3C0.61690.55090.99320.049*
C40.7425 (2)0.5309 (2)0.80255 (18)0.0235 (6)
C50.8494 (2)0.5413 (2)0.79010 (18)0.0245 (6)
C60.9118 (2)0.5588 (2)0.85164 (19)0.0262 (7)
H60.88710.57040.90120.031*
C71.0103 (2)0.5593 (2)0.8396 (2)0.0266 (7)
H71.05170.57210.88110.032*
C81.0487 (2)0.5409 (2)0.76630 (18)0.0285 (6)
C90.9863 (3)0.5280 (3)0.7038 (2)0.0358 (9)
H91.01110.51900.65380.043*
C100.8865 (3)0.5285 (3)0.7158 (2)0.0351 (8)
H100.84470.52030.67380.042*
C111.1554 (2)0.5298 (2)0.7527 (2)0.0321 (8)
C121.3128 (2)0.4917 (3)0.8088 (2)0.0385 (9)
H121.31880.43520.77790.046*
C131.3545 (3)0.4735 (4)0.8899 (3)0.0630 (15)
H13A1.35450.52970.91950.095*
H13B1.41960.45110.88500.095*
H13C1.31550.42820.91610.095*
C141.3714 (2)0.5669 (2)0.76906 (19)0.0269 (7)
C150.6211 (2)0.6098 (2)0.54791 (17)0.0217 (6)
C160.6437 (3)0.7105 (2)0.52828 (18)0.0265 (7)
H160.59480.75050.55220.032*
C170.7434 (3)0.7338 (3)0.5617 (2)0.0361 (8)
H17A0.79210.69870.53480.054*
H17B0.74490.71900.61630.054*
H17C0.75600.79840.55480.054*
C180.5640 (3)0.7034 (2)0.40406 (18)0.0302 (7)
C190.5649 (2)0.7118 (2)0.31633 (18)0.0280 (6)
C200.6488 (3)0.7228 (3)0.2738 (2)0.0327 (8)
H200.70790.72790.29940.039*
C210.6455 (3)0.7263 (3)0.1931 (2)0.0331 (8)
H210.70250.73320.16480.040*
C220.5581 (3)0.7194 (2)0.15437 (18)0.0283 (7)
C230.4736 (3)0.7083 (3)0.1968 (2)0.0394 (9)
H230.41440.70340.17120.047*
C240.4773 (3)0.7044 (3)0.2777 (2)0.0381 (9)
H240.42050.69680.30610.046*
C250.5496 (3)0.7238 (2)0.06618 (19)0.0335 (8)
C260.6232 (3)0.7609 (3)0.0583 (2)0.0348 (8)
H260.59630.70380.08000.042*
C270.7247 (3)0.7737 (4)0.0913 (2)0.0611 (14)
H27A0.75140.83060.07240.092*
H27B0.72170.77520.14730.092*
H27C0.76510.72330.07500.092*
C280.5583 (3)0.8409 (2)0.08365 (17)0.0280 (7)
Cd10.56639 (2)0.45816 (2)0.68095 (2)0.02414 (6)
Cd20.45110 (2)0.69264 (2)0.66575 (2)0.02634 (6)
N10.71617 (18)0.49503 (18)0.87111 (15)0.0235 (6)
H10.76050.48230.90470.028*
N21.21033 (19)0.5145 (2)0.81550 (19)0.0357 (7)
H2A1.18460.51830.86110.043*
N30.6436 (2)0.7241 (2)0.44399 (16)0.0298 (7)
H30.69410.74510.42050.036*
N40.6272 (2)0.7514 (2)0.02618 (16)0.0351 (7)
H40.68010.76370.05060.042*
O10.59388 (19)0.36415 (16)0.78920 (13)0.0327 (6)
O20.68302 (16)0.55361 (17)0.75143 (13)0.0296 (5)
O31.18961 (18)0.5315 (2)0.68669 (15)0.0458 (7)
O41.34718 (19)0.64928 (17)0.77435 (14)0.0335 (6)
O51.44530 (19)0.54356 (19)0.73188 (15)0.0451 (6)
O60.56511 (17)0.59485 (14)0.60622 (11)0.0243 (4)
O70.66298 (18)0.54847 (16)0.51051 (13)0.0320 (5)
O80.4904 (2)0.6762 (2)0.43810 (16)0.0425 (7)
O90.4731 (2)0.7025 (2)0.03471 (16)0.0498 (7)
O100.5347 (2)0.90285 (19)0.03889 (16)0.0473 (7)
O140.68973 (19)0.40905 (17)0.60721 (15)0.0362 (6)
H14A0.66880.37070.57370.043*
H14B0.71530.45470.58390.043*
O110.5321 (2)0.83824 (18)0.15474 (14)0.0431 (7)
O130.31060 (19)0.64284 (18)0.60404 (14)0.0353 (6)
H13D0.32250.59360.57880.042*
H13E0.26720.63230.63810.042*
O120.5693 (2)0.31825 (16)0.90973 (13)0.0358 (6)
O150.58827 (19)0.73249 (18)0.72968 (15)0.0383 (6)
H15A0.57770.73240.77860.046*
H15B0.63250.69370.71910.046*
O160.6649 (2)0.22606 (19)0.57602 (15)0.0404 (6)
H16A0.64900.20960.61910.048*
H16B0.61540.22360.54090.048*
O170.63733 (19)0.04517 (19)0.02421 (14)0.0407 (6)
H17D0.59380.08050.03710.049*
H17E0.60790.00370.00630.049*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
C10.0155 (15)0.0238 (15)0.0290 (16)0.0010 (12)0.0030 (12)0.0017 (12)
C20.0170 (15)0.0227 (16)0.0277 (15)0.0002 (12)0.0013 (12)0.0004 (12)
C30.0319 (19)0.0374 (19)0.0288 (17)0.0012 (15)0.0017 (14)0.0064 (14)
C40.0185 (14)0.0240 (15)0.0279 (15)0.0020 (12)0.0026 (12)0.0017 (13)
C50.0183 (15)0.0262 (15)0.0290 (15)0.0025 (13)0.0002 (12)0.0024 (14)
C60.0191 (15)0.0324 (17)0.0272 (15)0.0018 (13)0.0008 (12)0.0013 (13)
C70.0208 (15)0.0280 (16)0.0309 (17)0.0037 (12)0.0054 (13)0.0008 (13)
C80.0196 (15)0.0317 (16)0.0343 (16)0.0045 (15)0.0029 (14)0.0036 (14)
C90.0288 (18)0.053 (2)0.0257 (16)0.0074 (17)0.0046 (14)0.0012 (16)
C100.0276 (18)0.051 (2)0.0268 (17)0.0072 (16)0.0049 (14)0.0027 (16)
C110.0222 (17)0.0341 (19)0.0399 (19)0.0059 (14)0.0056 (14)0.0010 (16)
C120.0198 (16)0.0338 (17)0.062 (3)0.0014 (14)0.0105 (17)0.0043 (17)
C130.024 (2)0.077 (3)0.088 (3)0.003 (2)0.001 (2)0.054 (3)
C140.0175 (16)0.0380 (19)0.0252 (16)0.0003 (13)0.0007 (13)0.0016 (13)
C150.0231 (16)0.0248 (15)0.0172 (13)0.0011 (12)0.0006 (12)0.0009 (12)
C160.0321 (18)0.0249 (16)0.0226 (15)0.0005 (13)0.0068 (13)0.0012 (12)
C170.039 (2)0.039 (2)0.0298 (18)0.0123 (17)0.0015 (16)0.0011 (15)
C180.0330 (18)0.0285 (16)0.0291 (15)0.0024 (16)0.0054 (15)0.0063 (12)
C190.0287 (16)0.0280 (15)0.0273 (15)0.0007 (13)0.0008 (15)0.0054 (12)
C200.0260 (18)0.045 (2)0.0266 (17)0.0005 (15)0.0027 (15)0.0019 (15)
C210.0289 (18)0.044 (2)0.0261 (17)0.0007 (15)0.0020 (14)0.0022 (15)
C220.0322 (18)0.0268 (15)0.0259 (14)0.0032 (13)0.0002 (15)0.0011 (12)
C230.0251 (18)0.055 (2)0.038 (2)0.0019 (16)0.0069 (15)0.0076 (17)
C240.0281 (19)0.051 (2)0.0350 (19)0.0039 (17)0.0052 (15)0.0076 (17)
C250.035 (2)0.0375 (18)0.0277 (16)0.0087 (16)0.0067 (17)0.0021 (13)
C260.037 (2)0.042 (2)0.0249 (17)0.0140 (17)0.0041 (15)0.0013 (15)
C270.037 (2)0.113 (4)0.034 (2)0.023 (3)0.0020 (18)0.004 (2)
C280.0265 (17)0.0314 (16)0.0261 (14)0.0012 (14)0.0021 (15)0.0011 (12)
Cd10.02322 (11)0.02370 (10)0.02549 (11)0.00043 (9)0.00154 (9)0.00060 (8)
Cd20.02356 (12)0.02722 (11)0.02824 (11)0.00393 (9)0.00023 (9)0.00367 (9)
N10.0159 (13)0.0270 (13)0.0276 (14)0.0033 (11)0.0040 (10)0.0030 (11)
N20.0160 (13)0.0474 (17)0.0438 (18)0.0012 (11)0.0057 (13)0.0086 (15)
N30.0293 (16)0.0366 (16)0.0236 (14)0.0038 (13)0.0047 (12)0.0095 (12)
N40.0328 (17)0.0494 (19)0.0231 (14)0.0072 (14)0.0071 (12)0.0039 (13)
O10.0426 (16)0.0285 (12)0.0270 (12)0.0039 (11)0.0032 (10)0.0041 (9)
O20.0211 (11)0.0342 (12)0.0336 (12)0.0026 (10)0.0064 (10)0.0054 (10)
O30.0301 (13)0.0655 (18)0.0419 (15)0.0099 (13)0.0131 (12)0.0043 (14)
O40.0353 (14)0.0301 (12)0.0349 (13)0.0005 (11)0.0078 (11)0.0013 (10)
O50.0312 (14)0.0502 (15)0.0540 (15)0.0098 (14)0.0221 (13)0.0097 (13)
O60.0271 (12)0.0251 (10)0.0206 (9)0.0007 (10)0.0056 (10)0.0001 (8)
O70.0399 (14)0.0266 (11)0.0296 (11)0.0037 (11)0.0137 (10)0.0007 (10)
O80.0318 (14)0.0573 (18)0.0385 (14)0.0081 (13)0.0095 (11)0.0058 (13)
O90.0383 (16)0.074 (2)0.0372 (14)0.0037 (15)0.0142 (12)0.0030 (14)
O100.0557 (19)0.0402 (14)0.0461 (15)0.0131 (13)0.0082 (14)0.0153 (12)
O140.0340 (14)0.0347 (13)0.0399 (14)0.0037 (11)0.0062 (12)0.0005 (11)
O110.0538 (17)0.0484 (15)0.0270 (12)0.0216 (13)0.0102 (12)0.0010 (11)
O130.0313 (14)0.0444 (15)0.0302 (12)0.0018 (12)0.0024 (11)0.0010 (11)
O120.0486 (15)0.0255 (12)0.0334 (12)0.0100 (12)0.0000 (12)0.0025 (9)
O150.0380 (15)0.0421 (14)0.0349 (13)0.0102 (12)0.0068 (11)0.0102 (11)
O160.0390 (15)0.0512 (16)0.0309 (13)0.0086 (13)0.0023 (12)0.0038 (12)
O170.0367 (14)0.0425 (14)0.0428 (14)0.0033 (13)0.0005 (11)0.0019 (13)
Geometric parameters (Å, º) top
C1—O121.246 (4)C21—C221.381 (5)
C1—O11.255 (4)C21—H210.9300
C1—C21.543 (4)C22—C231.384 (5)
C2—N11.460 (4)C22—C251.516 (4)
C2—C31.517 (4)C23—C241.386 (5)
C2—H20.9800C23—H230.9300
C3—H3A0.9600C24—H240.9300
C3—H3B0.9600C25—O91.225 (5)
C3—H3C0.9600C25—N41.333 (5)
C4—O21.244 (4)C26—N41.454 (4)
C4—N11.334 (4)C26—C271.522 (6)
C4—C51.499 (4)C26—C281.530 (5)
C5—C101.384 (5)C26—H260.9800
C5—C61.385 (4)C27—H27A0.9600
C6—C71.374 (4)C27—H27B0.9600
C6—H60.9300C27—H27C0.9600
C7—C81.389 (5)C28—O101.225 (4)
C7—H70.9300C28—O111.270 (4)
C8—C91.387 (5)Cd1—O142.236 (2)
C8—C111.499 (5)Cd1—O11i2.253 (2)
C9—C101.392 (5)Cd1—O5ii2.256 (2)
C9—H90.9300Cd1—O12.332 (2)
C10—H100.9300Cd1—O62.360 (2)
C11—O31.225 (4)Cd1—O22.442 (2)
C11—N21.334 (5)Cd2—O12iii2.252 (2)
C12—N21.457 (4)Cd2—O152.262 (3)
C12—C141.519 (5)Cd2—O132.323 (3)
C12—C131.525 (6)Cd2—O62.351 (2)
C12—H120.9800Cd2—O4ii2.431 (2)
C13—H13A0.9600Cd2—O5ii2.442 (3)
C13—H13B0.9600Cd1—O3iii2.678 (2)
C13—H13C0.9600N1—H10.8600
C14—O41.244 (4)N2—H2A0.8600
C14—O51.249 (4)N3—H30.8600
C15—O71.239 (4)N4—H40.8600
C15—O61.281 (4)O4—Cd2iv2.431 (2)
C15—C161.530 (4)O5—Cd1iv2.256 (2)
C16—N31.457 (4)O5—Cd2iv2.443 (3)
C16—C171.529 (5)O14—H14A0.8499
C16—H160.9800O14—H14B0.8501
C17—H17A0.9600O11—Cd1v2.253 (2)
C17—H17B0.9600O13—H13D0.8500
C17—H17C0.9600O13—H13E0.8500
C18—O81.236 (4)O12—Cd2vi2.252 (2)
C18—N31.328 (5)O15—H15A0.8500
C18—C191.507 (4)O15—H15B0.8500
C19—C201.378 (5)O16—H16A0.8064
C19—C241.382 (5)O16—H16B0.9115
C20—C211.382 (5)O17—H17D0.8209
C20—H200.9300O17—H17E0.7878
O12—C1—O1122.7 (3)C24—C23—H23120.1
O12—C1—C2118.6 (3)C19—C24—C23120.5 (3)
O1—C1—C2118.7 (3)C19—C24—H24119.7
N1—C2—C3110.2 (3)C23—C24—H24119.7
N1—C2—C1107.6 (2)O9—C25—N4122.8 (3)
C3—C2—C1114.0 (3)O9—C25—C22119.6 (3)
N1—C2—H2108.3N4—C25—C22117.5 (3)
C3—C2—H2108.3N4—C26—C27110.2 (3)
C1—C2—H2108.3N4—C26—C28112.1 (3)
C2—C3—H3A109.5C27—C26—C28109.9 (3)
C2—C3—H3B109.5N4—C26—H26108.1
H3A—C3—H3B109.5C27—C26—H26108.1
C2—C3—H3C109.5C28—C26—H26108.1
H3A—C3—H3C109.5C26—C27—H27A109.5
H3B—C3—H3C109.5C26—C27—H27B109.5
O2—C4—N1122.9 (3)H27A—C27—H27B109.5
O2—C4—C5121.5 (3)C26—C27—H27C109.5
N1—C4—C5115.6 (3)H27A—C27—H27C109.5
C10—C5—C6119.6 (3)H27B—C27—H27C109.5
C10—C5—C4118.8 (3)O10—C28—O11123.1 (3)
C6—C5—C4121.5 (3)O10—C28—C26122.3 (3)
C7—C6—C5120.1 (3)O11—C28—C26114.5 (3)
C7—C6—H6119.9O14—Cd1—O11i95.79 (10)
C5—C6—H6119.9O14—Cd1—O5ii163.20 (9)
C6—C7—C8120.8 (3)O11i—Cd1—O5ii93.10 (11)
C6—C7—H7119.6O14—Cd1—O197.96 (9)
C8—C7—H7119.6O11i—Cd1—O178.75 (9)
C9—C8—C7119.1 (3)O5ii—Cd1—O197.73 (9)
C9—C8—C11118.4 (3)O14—Cd1—O688.13 (8)
C7—C8—C11122.4 (3)O11i—Cd1—O6122.44 (8)
C8—C9—C10120.0 (3)O5ii—Cd1—O675.07 (8)
C8—C9—H9120.0O1—Cd1—O6157.43 (8)
C10—C9—H9120.0O14—Cd1—O287.59 (9)
C5—C10—C9120.2 (3)O11i—Cd1—O2159.06 (8)
C5—C10—H10119.9O5ii—Cd1—O289.19 (10)
C9—C10—H10119.9O1—Cd1—O280.31 (8)
O3—C11—N2121.8 (3)O6—Cd1—O278.25 (8)
O3—C11—C8121.3 (3)O12iii—Cd2—O15100.10 (10)
N2—C11—C8116.8 (3)O12iii—Cd2—O1383.49 (10)
N2—C12—C14112.9 (3)O15—Cd2—O13176.41 (9)
N2—C12—C13109.5 (3)O12iii—Cd2—O6108.85 (8)
C14—C12—C13109.4 (3)O15—Cd2—O678.69 (8)
N2—C12—H12108.3O13—Cd2—O6100.01 (9)
C14—C12—H12108.3O12iii—Cd2—O4ii125.08 (9)
C13—C12—H12108.3O15—Cd2—O4ii100.94 (9)
C12—C13—H13A109.5O13—Cd2—O4ii77.00 (9)
C12—C13—H13B109.5O6—Cd2—O4ii124.77 (8)
H13A—C13—H13B109.5O12iii—Cd2—O5ii168.13 (10)
C12—C13—H13C109.5O15—Cd2—O5ii91.69 (10)
H13A—C13—H13C109.5O13—Cd2—O5ii84.72 (10)
H13B—C13—H13C109.5O6—Cd2—O5ii71.85 (7)
O4—C14—O5121.1 (3)O4ii—Cd2—O5ii52.91 (8)
O4—C14—C12120.9 (3)C4—N1—C2122.8 (3)
O5—C14—C12117.9 (3)C4—N1—H1118.6
O7—C15—O6124.2 (3)C2—N1—H1118.6
O7—C15—C16118.5 (3)C11—N2—C12121.8 (3)
O6—C15—C16117.1 (3)C11—N2—H2A119.1
N3—C16—C17110.0 (3)C12—N2—H2A119.1
N3—C16—C15110.3 (3)C18—N3—C16118.7 (3)
C17—C16—C15108.2 (3)C18—N3—H3120.7
N3—C16—H16109.4C16—N3—H3120.7
C17—C16—H16109.4C25—N4—C26120.6 (3)
C15—C16—H16109.4C25—N4—H4119.7
C16—C17—H17A109.5C26—N4—H4119.7
C16—C17—H17B109.5C1—O1—Cd1132.3 (2)
H17A—C17—H17B109.5C4—O2—Cd1129.2 (2)
C16—C17—H17C109.5C14—O4—Cd2iv92.0 (2)
H17A—C17—H17C109.5C14—O5—Cd1iv162.0 (2)
H17B—C17—H17C109.5C14—O5—Cd2iv91.3 (2)
O8—C18—N3120.6 (3)Cd1iv—O5—Cd2iv106.43 (9)
O8—C18—C19120.1 (3)C15—O6—Cd2129.75 (19)
N3—C18—C19119.2 (3)C15—O6—Cd1124.07 (19)
C20—C19—C24119.4 (3)Cd2—O6—Cd1106.09 (8)
C20—C19—C18122.9 (3)Cd1—O14—H14A109.3
C24—C19—C18117.7 (3)Cd1—O14—H14B109.4
C19—C20—C21120.3 (3)H14A—O14—H14B109.5
C19—C20—H20119.8C28—O11—Cd1v109.8 (2)
C21—C20—H20119.8Cd2—O13—H13D109.3
C22—C21—C20120.4 (3)Cd2—O13—H13E109.4
C22—C21—H21119.8H13D—O13—H13E109.5
C20—C21—H21119.8C1—O12—Cd2vi102.79 (19)
C21—C22—C23119.5 (3)Cd2—O15—H15A109.4
C21—C22—C25122.9 (3)Cd2—O15—H15B109.2
C23—C22—C25117.6 (3)H15A—O15—H15B109.5
C22—C23—C24119.9 (4)H16A—O16—H16B112.8
C22—C23—H23120.1H17D—O17—H17E101.8
O12—C1—C2—N1115.8 (3)C22—C23—C24—C190.1 (6)
O1—C1—C2—N162.3 (4)C21—C22—C25—O9168.1 (3)
O12—C1—C2—C36.7 (4)C23—C22—C25—O912.1 (5)
O1—C1—C2—C3175.1 (3)C21—C22—C25—N412.0 (5)
O2—C4—C5—C1034.0 (5)C23—C22—C25—N4167.9 (3)
N1—C4—C5—C10145.2 (3)N4—C26—C28—O1018.0 (5)
O2—C4—C5—C6149.1 (3)C27—C26—C28—O10104.9 (4)
N1—C4—C5—C631.7 (4)N4—C26—C28—O11162.7 (3)
C10—C5—C6—C73.1 (5)C27—C26—C28—O1174.3 (4)
C4—C5—C6—C7173.8 (3)O2—C4—N1—C21.9 (5)
C5—C6—C7—C81.0 (5)C5—C4—N1—C2177.3 (3)
C6—C7—C8—C94.3 (5)C3—C2—N1—C4148.0 (3)
C6—C7—C8—C11172.7 (3)C1—C2—N1—C487.1 (3)
C7—C8—C9—C103.6 (6)O3—C11—N2—C125.0 (6)
C11—C8—C9—C10173.5 (3)C8—C11—N2—C12172.5 (3)
C6—C5—C10—C93.8 (6)C14—C12—N2—C1160.8 (5)
C4—C5—C10—C9173.2 (3)C13—C12—N2—C11177.1 (4)
C8—C9—C10—C50.4 (6)O8—C18—N3—C162.5 (5)
C9—C8—C11—O317.4 (6)C19—C18—N3—C16176.4 (3)
C7—C8—C11—O3165.7 (3)C17—C16—N3—C18177.2 (3)
C9—C8—C11—N2160.1 (3)C15—C16—N3—C1857.9 (4)
C7—C8—C11—N216.8 (5)O9—C25—N4—C262.4 (6)
N2—C12—C14—O430.0 (5)C22—C25—N4—C26177.5 (3)
C13—C12—C14—O492.2 (4)C27—C26—N4—C25168.4 (4)
N2—C12—C14—O5151.0 (3)C28—C26—N4—C2568.8 (5)
C13—C12—C14—O586.8 (4)O12—C1—O1—Cd1150.7 (3)
O7—C15—C16—N345.3 (4)C2—C1—O1—Cd131.2 (5)
O6—C15—C16—N3139.7 (3)N1—C4—O2—Cd161.7 (4)
O7—C15—C16—C1775.0 (4)C5—C4—O2—Cd1117.5 (3)
O6—C15—C16—C17100.0 (3)O5—C14—O4—Cd2iv16.8 (4)
O8—C18—C19—C20166.1 (3)C12—C14—O4—Cd2iv164.3 (3)
N3—C18—C19—C2012.8 (5)O4—C14—O5—Cd1iv173.4 (6)
O8—C18—C19—C2411.4 (5)C12—C14—O5—Cd1iv5.6 (10)
N3—C18—C19—C24169.7 (3)O4—C14—O5—Cd2iv16.7 (3)
C24—C19—C20—C210.1 (5)C12—C14—O5—Cd2iv164.3 (3)
C18—C19—C20—C21177.3 (3)O7—C15—O6—Cd2163.5 (2)
C19—C20—C21—C220.5 (6)C16—C15—O6—Cd221.8 (4)
C20—C21—C22—C230.5 (5)O7—C15—O6—Cd120.5 (4)
C20—C21—C22—C25179.3 (3)C16—C15—O6—Cd1154.2 (2)
C21—C22—C23—C240.3 (6)O10—C28—O11—Cd1v2.5 (5)
C25—C22—C23—C24179.6 (4)C26—C28—O11—Cd1v178.2 (2)
C20—C19—C24—C230.2 (6)O1—C1—O12—Cd2vi1.4 (4)
C18—C19—C24—C23177.7 (4)C2—C1—O12—Cd2vi176.7 (2)
Symmetry codes: (i) x+1, y1/2, z+1/2; (ii) x1, y, z; (iii) x+1, y+1/2, z+3/2; (iv) x+1, y, z; (v) x+1, y+1/2, z+1/2; (vi) x+1, y1/2, z+3/2.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
C21—H21···O16vii0.932.453.368 (5)169
O17—H17E···O10viii0.791.942.727 (4)179
O17—H17D···O8i0.821.862.672 (4)170
O16—H16B···O9i0.911.812.710 (4)171
O16—H16A···O4ix0.812.022.798 (4)161
O15—H15B···O20.852.222.930 (3)141
O15—H15A···O11x0.852.012.621 (3)128
O13—H13E···O3ii0.851.992.720 (4)143
O13—H13D···O17v0.851.982.710 (4)144
O14—H14B···O70.851.992.640 (3)133
O14—H14A···O160.852.102.729 (4)131
N4—H4···O16vii0.862.193.011 (4)160
N3—H3···O13xi0.862.333.117 (4)153
N2—H2A···O17xii0.862.263.049 (4)152
N1—H1···O7xiii0.862.142.979 (3)164
Symmetry codes: (i) x+1, y1/2, z+1/2; (ii) x1, y, z; (v) x+1, y+1/2, z+1/2; (vii) x+3/2, y+1, z1/2; (viii) x, y1, z; (ix) x+2, y1/2, z+3/2; (x) x, y, z+1; (xi) x+1/2, y+3/2, z+1; (xii) x+1/2, y+1/2, z+1; (xiii) x+3/2, y+1, z+1/2.
 

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