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The 2-methyl­biphenyl-4,4′-di­carboxyl­ate (mbpdc2−) ligand has versatile coordination modes and can be used to construct multinuclear structures. Despite this, reports of the synthesis of coordination complexes involving this ligand are scarce. The title compound, poly[[tri­aquadi-μ3-hydroxido-hexa­kis­(μ4-2-methyl­biphenyl-4,4′-di­carboxyl­ato)calcium(II)hexa­zinc(II)] monohydrate], {[CaZn6(C15H10O4)6(OH)2(H2O)3]·H2O}n, has been prepared by the hydro­thermal assembly of Zn(NO3)2·6H2O, CaCl2 and 2-methyl­biphenyl-4,4′-di­carb­oxy­lic acid. Two ZnII atoms adopt a four-coordinated distorted tetra­hedral geometry by bonding to three O atoms from three different 2-methyl­biphenyl-4,4′-di­carboxyl­ate (mbpdc2−) dianionic ligands and one bridging hydroxide O atom. For the remaining ZnII atom, a five-coordinate environment is completed half the time by one carboxylate O atom, and then the same carboxylate O atom and an aqua O atom are present the other half of the time, giving a six-coordinate environment. The CaII atom is coordinated by six O atoms to give an octahedral coordination geometry. The supra­molecular secondary building unit (SBU) is a hamburger-like hepta­nuclear unit (Zn6CaO30) and these units are inter­connected through mbpdc2− carboxyl­ate groups to generate a three-dimensional framework with the pcu topology. The single net leaves voids that are filled by mutual inter­penetration of an independent equivalent framework in a twofold inter­penetrating architecture. The title compound shows thermal stability up to 673 K. The excitation and luminescence data showed the emission of a bright-blue fluorescence.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S2053229617006829/fn3233sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2053229617006829/fn3233Isup2.hkl
Contains datablock I

pdf

Portable Document Format (PDF) file https://doi.org/10.1107/S2053229617006829/fn3233sup3.pdf
IR spectrum of (I)

CCDC reference: 1548247

Computing details top

Data collection: SMART (Bruker, 2008); cell refinement: SMART; data reduction: SAINT (Bruker, 2008); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL2014 (Sheldrick, 2015); molecular graphics: Olex2 (Dolomanov et al., 2009) and DIAMOND (Brandenburg, 2005); software used to prepare material for publication: Olex2 (Dolomanov et al., 2009).

Poly[triaquadi-µ3-hydroxido-hexakis(µ4-2-methylbiphenyl-4,4'-dicarboxylato)calcium(II)hexazinc(II)] top
Crystal data top
[CaZn6(C15H10O4)6(OH)2(H2O)3]Dx = 1.482 Mg m3
Mr = 2045.74Mo Kα radiation, λ = 0.71073 Å
Tetragonal, I41/aCell parameters from 2704 reflections
a = 33.1506 (12) Åθ = 2.2–19.1°
c = 16.6829 (14) ŵ = 1.68 mm1
V = 18334 (2) Å3T = 293 K
Z = 8Block, colourless
F(000) = 83200.22 × 0.2 × 0.18 mm
Data collection top
Bruker SMART CCD area detector
diffractometer
Rint = 0.152
phi and ω scansθmax = 25.0°, θmin = 1.2°
57289 measured reflectionsh = 3938
8101 independent reflectionsk = 3938
4971 reflections with I > 2σ(I)l = 1918
Refinement top
Refinement on F218 restraints
Least-squares matrix: fullHydrogen site location: mixed
R[F2 > 2σ(F2)] = 0.056H atoms treated by a mixture of independent and constrained refinement
wR(F2) = 0.159 w = 1/[σ2(Fo2) + (0.0728P)2 + 32.5817P]
where P = (Fo2 + 2Fc2)/3
S = 1.01(Δ/σ)max < 0.001
8101 reflectionsΔρmax = 0.96 e Å3
607 parametersΔρmin = 0.51 e Å3
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*/UeqOcc. (<1)
Zn10.24042 (2)0.15405 (2)0.44302 (4)0.0289 (2)
Zn20.15697 (2)0.20404 (2)0.43840 (4)0.0307 (2)
Zn30.16534 (2)0.12251 (2)0.32299 (5)0.0354 (2)
Ca10.25000.25000.25000.0267 (4)
O10.28138 (12)0.20906 (12)0.3398 (3)0.0358 (11)
O20.29626 (12)0.15413 (13)0.4067 (3)0.0404 (11)
O30.60114 (14)0.19367 (17)0.0908 (3)0.0644 (16)
O40.61299 (15)0.15123 (19)0.1922 (3)0.0740 (18)
O50.33454 (14)0.31593 (15)0.9516 (3)0.0479 (12)
O60.26748 (14)0.31780 (15)0.9546 (3)0.0476 (12)
O70.29141 (12)0.30432 (13)0.2742 (2)0.0357 (10)
O80.31138 (13)0.36806 (12)0.2880 (3)0.0401 (11)
O90.20384 (13)0.26553 (12)0.3473 (3)0.0386 (11)
O100.16336 (14)0.26140 (13)0.4514 (3)0.0481 (13)
O110.23654 (14)0.59815 (13)0.5189 (3)0.0522 (14)
O120.2046 (6)0.5803 (3)0.6265 (8)0.033 (5)0.50 (4)
O12A0.1808 (10)0.5877 (7)0.5889 (18)0.092 (12)0.50 (4)
O130.19484 (12)0.17008 (11)0.3770 (2)0.0261 (9)
H130.2003 (17)0.1787 (17)0.3325 (16)0.031*
O140.1374 (2)0.07056 (17)0.2861 (4)0.089 (2)
H14A0.1563 (13)0.0548 (18)0.278 (5)0.133*
H14B0.125 (2)0.0774 (18)0.245 (3)0.133*
O150.1356 (3)0.1100 (3)0.4544 (7)0.067 (3)0.5
H15A0.14830.12060.49410.100*0.5
H15B0.11250.12240.46520.100*0.5
C10.30610 (17)0.18275 (18)0.3587 (4)0.0294 (14)
C20.34812 (17)0.18305 (18)0.3266 (4)0.0302 (14)
C30.36269 (18)0.21716 (19)0.2896 (4)0.0372 (16)
H30.34660.24010.28640.034 (17)*
C40.40152 (19)0.2176 (2)0.2567 (4)0.0452 (18)
H40.41140.24080.23260.054*
C50.42516 (19)0.1832 (2)0.2600 (4)0.0427 (18)
C60.4098 (2)0.1495 (2)0.2959 (5)0.051 (2)
H60.42540.12620.29720.061*
C70.37145 (19)0.14876 (19)0.3308 (4)0.0404 (17)
H70.36200.12570.35620.048*
C80.4968 (2)0.1698 (3)0.2791 (5)0.085 (3)
H80.49010.16390.33200.102*
C90.4672 (2)0.1819 (2)0.2282 (5)0.055 (2)
C100.4775 (2)0.1922 (2)0.1498 (5)0.059 (2)
C110.4463 (3)0.2024 (3)0.0848 (7)0.104 (4)
H11A0.43740.22970.09140.157*
H11B0.42360.18450.08960.157*
H11C0.45830.19920.03290.157*
C120.5366 (2)0.1660 (3)0.2547 (6)0.094 (4)
H120.55600.15600.28980.112*
C130.5473 (2)0.1773 (3)0.1775 (5)0.061 (2)
C140.5176 (2)0.1905 (2)0.1254 (5)0.062 (2)
H140.52450.19820.07360.074*
C150.5905 (2)0.1733 (3)0.1513 (5)0.058 (2)
C160.3004 (2)0.31616 (19)0.9178 (4)0.0384 (16)
C170.3000 (2)0.3161 (2)0.8287 (4)0.0437 (17)
C180.3349 (2)0.3212 (3)0.7849 (4)0.061 (2)
H180.35950.32290.81140.073*
C190.3340 (2)0.3236 (3)0.7022 (4)0.068 (3)
H190.35770.32800.67390.082*
C200.2980 (2)0.3196 (2)0.6614 (4)0.053 (2)
C210.2628 (2)0.3133 (3)0.7054 (5)0.068 (3)
H210.23830.30990.67900.082*0.611 (13)
C220.2641 (2)0.3123 (3)0.7881 (4)0.062 (2)
H220.24020.30890.81690.074*
C230.2964 (2)0.3226 (2)0.5715 (4)0.052 (2)
C240.2954 (2)0.3608 (2)0.5362 (4)0.053 (2)
H240.29420.38370.56820.064*
C250.2962 (2)0.3644 (2)0.4547 (4)0.0472 (18)
H250.29620.39000.43170.057*
C260.29703 (18)0.3311 (2)0.4062 (4)0.0342 (15)
C270.2971 (2)0.2932 (2)0.4413 (4)0.0505 (19)
H270.29740.27030.40920.061*
C280.2968 (3)0.2895 (2)0.5235 (4)0.057 (2)
H280.29730.26310.54730.069*0.389 (13)
C290.29998 (18)0.3347 (2)0.3170 (4)0.0343 (15)
C300.3059 (5)0.2473 (4)0.5579 (9)0.086 (5)0.611 (13)
H30A0.29250.24420.60850.130*0.611 (13)
H30B0.33450.24430.56530.130*0.611 (13)
H30C0.29640.22700.52130.130*0.611 (13)
C30B0.2199 (6)0.3095 (10)0.6691 (17)0.127 (11)0.389 (13)
H30D0.22160.31050.61170.190*0.389 (13)
H30E0.20820.28430.68520.190*0.389 (13)
H30F0.20330.33130.68790.190*0.389 (13)
C310.18550 (19)0.28138 (18)0.4030 (4)0.0335 (15)
C320.18834 (18)0.32579 (18)0.4178 (4)0.0335 (15)
C330.1810 (2)0.3423 (2)0.4930 (5)0.060 (2)
H330.17310.32550.53480.072*
C340.1850 (2)0.3829 (2)0.5069 (5)0.064 (2)
H340.18000.39320.55770.077*
C350.1966 (2)0.4086 (2)0.4447 (5)0.0470 (18)
C360.20358 (19)0.39279 (19)0.3701 (4)0.0388 (16)
C370.19987 (19)0.35183 (19)0.3577 (4)0.0390 (16)
H370.20530.34140.30710.047*
C380.2008 (2)0.4523 (2)0.4669 (4)0.0459 (18)
C390.1717 (3)0.4703 (2)0.5125 (6)0.073 (3)
H390.14880.45580.52640.088*
C400.2093 (2)0.5322 (2)0.5186 (5)0.056 (2)
C410.1758 (3)0.5102 (2)0.5389 (6)0.078 (3)
H410.15580.52180.57020.094*
C420.2373 (2)0.5151 (2)0.4696 (5)0.059 (2)
H420.25910.53050.45200.071*
C430.2341 (2)0.4754 (2)0.4456 (5)0.056 (2)
H430.25450.46390.41480.067*
C440.2143 (3)0.5745 (2)0.5511 (5)0.061 (2)
C450.2161 (3)0.4180 (3)0.2977 (7)0.103 (4)
H45A0.20470.40660.24990.154*
H45B0.24500.41820.29340.154*
H45C0.20650.44510.30420.154*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Zn10.0263 (4)0.0334 (4)0.0268 (4)0.0002 (3)0.0021 (3)0.0036 (3)
Zn20.0316 (4)0.0323 (4)0.0281 (4)0.0036 (3)0.0051 (3)0.0050 (3)
Zn30.0336 (4)0.0334 (4)0.0392 (5)0.0007 (3)0.0092 (3)0.0057 (3)
Ca10.0306 (9)0.0248 (9)0.0247 (10)0.0005 (7)0.0007 (8)0.0026 (7)
O10.029 (2)0.037 (3)0.041 (3)0.010 (2)0.002 (2)0.008 (2)
O20.030 (2)0.048 (3)0.043 (3)0.008 (2)0.007 (2)0.019 (2)
O30.037 (3)0.086 (4)0.069 (4)0.008 (3)0.016 (3)0.034 (3)
O40.038 (3)0.116 (5)0.068 (4)0.025 (3)0.009 (3)0.045 (4)
O50.046 (3)0.073 (3)0.025 (3)0.003 (2)0.003 (2)0.001 (2)
O60.045 (3)0.069 (3)0.028 (3)0.004 (2)0.001 (2)0.011 (2)
O70.046 (3)0.037 (3)0.024 (2)0.010 (2)0.003 (2)0.005 (2)
O80.059 (3)0.034 (3)0.027 (3)0.008 (2)0.000 (2)0.004 (2)
O90.044 (3)0.033 (2)0.039 (3)0.005 (2)0.011 (2)0.008 (2)
O100.062 (3)0.033 (3)0.050 (3)0.005 (2)0.023 (3)0.002 (2)
O110.053 (3)0.040 (3)0.064 (4)0.017 (2)0.014 (3)0.017 (3)
O120.048 (10)0.024 (5)0.026 (7)0.000 (5)0.007 (6)0.008 (4)
O12A0.10 (2)0.078 (11)0.094 (17)0.049 (13)0.041 (17)0.045 (12)
O130.030 (2)0.027 (2)0.021 (2)0.0037 (17)0.0001 (19)0.0007 (18)
O140.128 (6)0.049 (3)0.088 (5)0.019 (3)0.065 (4)0.011 (3)
O150.076 (8)0.064 (7)0.062 (8)0.003 (6)0.015 (6)0.001 (6)
C10.029 (3)0.034 (4)0.025 (3)0.003 (3)0.003 (3)0.009 (3)
C20.024 (3)0.042 (4)0.024 (3)0.000 (3)0.002 (3)0.003 (3)
C30.030 (4)0.035 (4)0.046 (4)0.000 (3)0.003 (3)0.004 (3)
C40.036 (4)0.042 (4)0.058 (5)0.003 (3)0.000 (4)0.017 (4)
C50.029 (4)0.053 (4)0.045 (5)0.002 (3)0.008 (3)0.012 (4)
C60.038 (4)0.047 (4)0.068 (6)0.023 (3)0.019 (4)0.021 (4)
C70.036 (4)0.037 (4)0.048 (5)0.007 (3)0.013 (3)0.017 (3)
C80.039 (5)0.160 (10)0.057 (6)0.028 (5)0.012 (4)0.051 (6)
C90.028 (4)0.076 (6)0.062 (5)0.008 (4)0.014 (4)0.026 (4)
C100.031 (4)0.082 (6)0.065 (6)0.014 (4)0.006 (4)0.031 (5)
C110.074 (7)0.134 (10)0.105 (9)0.021 (7)0.007 (6)0.016 (7)
C120.037 (5)0.161 (10)0.083 (7)0.023 (5)0.021 (5)0.069 (7)
C130.031 (4)0.085 (6)0.066 (6)0.013 (4)0.011 (4)0.030 (5)
C140.042 (5)0.079 (6)0.064 (6)0.011 (4)0.013 (4)0.043 (5)
C150.031 (4)0.084 (6)0.060 (6)0.003 (4)0.008 (4)0.018 (5)
C160.056 (5)0.039 (4)0.021 (4)0.001 (3)0.004 (3)0.005 (3)
C170.059 (5)0.055 (5)0.017 (3)0.002 (4)0.003 (3)0.002 (3)
C180.055 (5)0.102 (7)0.025 (4)0.011 (5)0.008 (4)0.007 (4)
C190.046 (5)0.132 (8)0.027 (4)0.014 (5)0.002 (4)0.006 (5)
C200.068 (5)0.069 (5)0.022 (4)0.002 (4)0.006 (4)0.007 (4)
C210.060 (5)0.115 (8)0.030 (5)0.029 (5)0.007 (4)0.002 (4)
C220.050 (5)0.104 (7)0.032 (4)0.012 (4)0.001 (4)0.011 (4)
C230.049 (5)0.076 (6)0.030 (4)0.011 (4)0.003 (3)0.004 (4)
C240.078 (6)0.055 (5)0.025 (4)0.005 (4)0.006 (4)0.014 (4)
C250.061 (5)0.047 (4)0.034 (4)0.001 (4)0.001 (4)0.008 (3)
C260.037 (4)0.049 (4)0.016 (3)0.002 (3)0.004 (3)0.007 (3)
C270.077 (5)0.046 (4)0.029 (4)0.008 (4)0.010 (4)0.001 (3)
C280.092 (6)0.050 (4)0.030 (4)0.009 (4)0.004 (4)0.006 (3)
C290.025 (3)0.054 (4)0.023 (4)0.003 (3)0.001 (3)0.001 (3)
C300.143 (15)0.061 (7)0.054 (10)0.021 (7)0.003 (9)0.014 (6)
C30B0.091 (10)0.19 (2)0.102 (17)0.037 (10)0.035 (10)0.026 (15)
C310.032 (4)0.034 (4)0.034 (4)0.002 (3)0.006 (3)0.007 (3)
C320.037 (4)0.027 (3)0.036 (4)0.000 (3)0.009 (3)0.009 (3)
C330.091 (6)0.034 (4)0.055 (5)0.008 (4)0.032 (5)0.001 (4)
C340.094 (7)0.046 (5)0.053 (5)0.007 (4)0.025 (5)0.015 (4)
C350.056 (5)0.032 (4)0.053 (5)0.001 (3)0.010 (4)0.007 (4)
C360.042 (4)0.030 (4)0.045 (4)0.007 (3)0.000 (3)0.004 (3)
C370.045 (4)0.038 (4)0.034 (4)0.000 (3)0.001 (3)0.007 (3)
C380.054 (5)0.034 (4)0.049 (5)0.001 (3)0.004 (4)0.013 (3)
C390.080 (6)0.046 (5)0.094 (7)0.026 (4)0.032 (5)0.031 (5)
C400.078 (6)0.034 (4)0.057 (5)0.018 (4)0.019 (4)0.016 (4)
C410.085 (6)0.038 (5)0.111 (8)0.022 (4)0.054 (6)0.034 (5)
C420.068 (5)0.037 (4)0.072 (6)0.013 (4)0.030 (5)0.015 (4)
C430.060 (5)0.040 (4)0.069 (6)0.002 (4)0.017 (4)0.013 (4)
C440.075 (6)0.042 (5)0.066 (6)0.009 (4)0.035 (5)0.014 (4)
C450.101 (8)0.078 (7)0.130 (11)0.007 (6)0.012 (7)0.013 (7)
Geometric parameters (Å, º) top
Zn1—O21.948 (4)C11—H11A0.9600
Zn1—O6i1.964 (4)C11—H11B0.9600
Zn1—O11ii1.963 (4)C11—H11C0.9600
Zn1—O131.944 (4)C12—H120.9300
Zn2—O3iii1.945 (5)C12—C131.387 (11)
Zn2—O5i1.971 (5)C13—C141.384 (10)
Zn2—O101.926 (4)C13—C151.503 (9)
Zn2—O131.973 (4)C14—H140.9300
Zn3—O4iii1.996 (5)C16—C171.486 (9)
Zn3—O8iv2.030 (4)C17—C181.380 (10)
Zn3—O12ii2.090 (11)C17—C221.375 (10)
Zn3—O12Aii1.937 (13)C18—H180.9300
Zn3—O132.063 (4)C18—C191.382 (10)
Zn3—O142.049 (6)C19—H190.9300
Zn3—O152.439 (11)C19—C201.380 (10)
Ca1—O1iv2.274 (4)C20—C211.393 (10)
Ca1—O12.274 (4)C20—C231.503 (10)
Ca1—O7iv2.300 (4)C21—H210.9300
Ca1—O72.300 (4)C21—C221.381 (10)
Ca1—O92.289 (4)C21—C30B1.552 (15)
Ca1—O9iv2.289 (4)C22—H220.9300
O1—C11.238 (7)C23—C241.395 (10)
O2—C11.284 (7)C23—C281.360 (10)
O3—Zn2v1.944 (5)C24—H240.9300
O3—C151.263 (9)C24—C251.366 (9)
O4—Zn3v1.995 (5)C25—H250.9300
O4—C151.249 (9)C25—C261.369 (9)
O5—Zn2i1.971 (5)C26—C271.385 (9)
O5—C161.265 (8)C26—C291.498 (8)
O6—Zn1i1.964 (4)C27—H270.9300
O6—C161.254 (8)C27—C281.378 (10)
O7—C291.268 (7)C28—H280.9599
O8—Zn3iv2.030 (4)C28—C301.542 (13)
O8—C291.263 (7)C30—H30A0.9600
O9—C311.228 (7)C30—H30B0.9600
O10—C311.277 (7)C30—H30C0.9600
O11—Zn1vi1.963 (4)C30B—H30D0.9600
O11—C441.203 (8)C30B—H30E0.9600
O12—Zn3vi2.090 (11)C30B—H30F0.9600
O12—C441.312 (14)C31—C321.496 (8)
O12A—Zn3vi1.937 (13)C32—C331.391 (9)
O12A—C441.35 (2)C32—C371.377 (9)
O13—H130.815 (10)C33—H330.9300
O14—H14A0.825 (10)C33—C341.370 (9)
O14—H14B0.825 (10)C34—H340.9300
O15—H15A0.8579C34—C351.396 (10)
O15—H15B0.8875C35—C361.370 (9)
C1—C21.492 (8)C35—C381.501 (9)
C2—C31.376 (8)C36—C371.379 (8)
C2—C71.377 (8)C36—C451.527 (12)
C3—H30.9300C37—H370.9300
C3—C41.400 (9)C38—C391.366 (10)
C4—H40.9300C38—C431.390 (9)
C4—C51.383 (9)C39—H390.9300
C5—C61.366 (9)C39—C411.402 (10)
C5—C91.492 (9)C40—C411.368 (10)
C6—H60.9300C40—C421.361 (10)
C6—C71.397 (9)C40—C441.512 (9)
C7—H70.9300C41—H410.9300
C8—H80.9300C42—H420.9300
C8—C91.357 (10)C42—C431.381 (9)
C8—C121.388 (10)C43—H430.9300
C9—C101.394 (10)C45—H45A0.9600
C10—C111.536 (12)C45—H45B0.9600
C10—C141.391 (9)C45—H45C0.9600
O2—Zn1—O6i113.3 (2)C10—C14—H14119.7
O2—Zn1—O11ii99.44 (19)C13—C14—C10120.6 (7)
O11ii—Zn1—O6i99.1 (2)C13—C14—H14119.7
O13—Zn1—O2124.24 (17)O3—C15—C13116.9 (7)
O13—Zn1—O6i105.02 (18)O4—C15—O3125.6 (7)
O13—Zn1—O11ii112.99 (18)O4—C15—C13117.5 (7)
O3iii—Zn2—O5i108.1 (2)O5—C16—C17117.1 (6)
O3iii—Zn2—O13112.01 (19)O6—C16—O5124.1 (6)
O5i—Zn2—O13101.57 (18)O6—C16—C17118.8 (6)
O10—Zn2—O3iii107.9 (2)C18—C17—C16121.4 (7)
O10—Zn2—O5i102.2 (2)C22—C17—C16120.1 (7)
O10—Zn2—O13123.53 (17)C22—C17—C18118.5 (7)
O4iii—Zn3—O8iv98.1 (2)C17—C18—H18119.5
O4iii—Zn3—O12ii155.9 (6)C17—C18—C19121.1 (7)
O4iii—Zn3—O1395.91 (19)C19—C18—H18119.5
O4iii—Zn3—O1488.3 (2)C18—C19—H19119.8
O4iii—Zn3—O1581.0 (3)C20—C19—C18120.4 (8)
O8iv—Zn3—O12ii103.5 (6)C20—C19—H19119.8
O8iv—Zn3—O1395.77 (16)C19—C20—C21118.5 (7)
O8iv—Zn3—O1491.6 (2)C19—C20—C23121.1 (7)
O8iv—Zn3—O15178.2 (3)C21—C20—C23120.4 (7)
O12ii—Zn3—O1577.0 (6)C20—C21—H21119.8
O12Aii—Zn3—O4iii127.6 (13)C20—C21—C30B125.0 (13)
O12Aii—Zn3—O8iv133.1 (14)C22—C21—C20120.4 (7)
O12Aii—Zn3—O1389.9 (5)C22—C21—H21119.8
O12Aii—Zn3—O1481.2 (5)C22—C21—C30B114.6 (13)
O12Aii—Zn3—O1547.5 (14)C17—C22—C21121.0 (7)
O13—Zn3—O12ii92.3 (3)C17—C22—H22119.5
O13—Zn3—O1585.9 (3)C21—C22—H22119.5
O14—Zn3—O12ii80.7 (4)C24—C23—C20118.9 (7)
O14—Zn3—O13170.9 (2)C28—C23—C20122.1 (7)
O14—Zn3—O1586.9 (3)C28—C23—C24118.9 (7)
O1iv—Ca1—O1180.00 (16)C23—C24—H24120.0
O1iv—Ca1—O7iv94.50 (15)C25—C24—C23120.0 (7)
O1—Ca1—O794.50 (15)C25—C24—H24120.0
O1—Ca1—O7iv85.50 (15)C24—C25—H25119.5
O1iv—Ca1—O785.50 (15)C24—C25—C26121.1 (7)
O1—Ca1—O9iv91.55 (15)C26—C25—H25119.5
O1—Ca1—O988.44 (15)C25—C26—C27118.8 (6)
O1iv—Ca1—O991.56 (15)C25—C26—C29121.6 (6)
O1iv—Ca1—O9iv88.44 (15)C27—C26—C29119.5 (6)
O7iv—Ca1—O7180.0 (2)C26—C27—H27119.9
O9—Ca1—O795.64 (15)C28—C27—C26120.2 (7)
O9iv—Ca1—O784.36 (15)C28—C27—H27119.9
O9—Ca1—O7iv84.36 (15)C23—C28—C27120.9 (7)
O9iv—Ca1—O7iv95.64 (15)C23—C28—H28119.5
O9iv—Ca1—O9180.0C23—C28—C30121.1 (8)
C1—O1—Ca1153.1 (4)C27—C28—H28119.6
C1—O2—Zn1115.9 (4)C27—C28—C30116.8 (8)
C15—O3—Zn2v124.1 (5)O7—C29—C26118.8 (6)
C15—O4—Zn3v136.9 (5)O8—C29—O7123.2 (6)
C16—O5—Zn2i123.1 (4)O8—C29—C26118.1 (6)
C16—O6—Zn1i124.2 (4)C28—C30—H30A109.5
C29—O7—Ca1148.8 (4)C28—C30—H30B109.5
C29—O8—Zn3iv126.7 (4)C28—C30—H30C109.5
C31—O9—Ca1164.4 (4)H30A—C30—H30B109.5
C31—O10—Zn2120.2 (4)H30A—C30—H30C109.5
C44—O11—Zn1vi120.8 (5)H30B—C30—H30C109.5
C44—O12—Zn3vi129.6 (11)C21—C30B—H30D109.5
C44—O12A—Zn3vi140 (2)C21—C30B—H30E109.5
Zn1—O13—Zn2110.90 (19)C21—C30B—H30F109.5
Zn1—O13—Zn3114.02 (18)H30D—C30B—H30E109.5
Zn1—O13—H13116 (4)H30D—C30B—H30F109.5
Zn2—O13—Zn3111.18 (18)H30E—C30B—H30F109.5
Zn2—O13—H13114 (4)O9—C31—O10122.8 (6)
Zn3—O13—H1388 (4)O9—C31—C32121.0 (6)
Zn3—O14—H14A104 (5)O10—C31—C32116.2 (6)
Zn3—O14—H14B104 (5)C33—C32—C31121.7 (6)
H14A—O14—H14B114 (2)C37—C32—C31121.0 (6)
Zn3—O15—H15A115.3C37—C32—C33117.3 (6)
Zn3—O15—H15B117.0C32—C33—H33119.3
H15A—O15—H15B94.5C34—C33—C32121.4 (7)
O1—C1—O2120.8 (5)C34—C33—H33119.3
O1—C1—C2121.4 (6)C33—C34—H34120.0
O2—C1—C2117.8 (5)C33—C34—C35120.0 (7)
C3—C2—C1119.6 (5)C35—C34—H34120.0
C3—C2—C7120.3 (6)C34—C35—C38115.6 (7)
C7—C2—C1120.0 (6)C36—C35—C34119.2 (6)
C2—C3—H3119.8C36—C35—C38125.2 (7)
C2—C3—C4120.4 (6)C35—C36—C37119.8 (6)
C4—C3—H3119.8C35—C36—C45123.8 (7)
C3—C4—H4120.1C37—C36—C45116.4 (7)
C5—C4—C3119.8 (6)C32—C37—C36122.2 (6)
C5—C4—H4120.1C32—C37—H37118.9
C4—C5—C9122.6 (6)C36—C37—H37118.9
C6—C5—C4118.6 (6)C39—C38—C35119.6 (7)
C6—C5—C9118.7 (6)C39—C38—C43117.5 (6)
C5—C6—H6118.8C43—C38—C35122.9 (6)
C5—C6—C7122.5 (6)C38—C39—H39119.3
C7—C6—H6118.8C38—C39—C41121.3 (7)
C2—C7—C6118.3 (6)C41—C39—H39119.3
C2—C7—H7120.8C41—C40—C44119.6 (7)
C6—C7—H7120.8C42—C40—C41118.7 (7)
C9—C8—H8119.0C42—C40—C44121.6 (7)
C9—C8—C12122.1 (8)C39—C41—H41119.9
C12—C8—H8119.0C40—C41—C39120.3 (7)
C8—C9—C5117.4 (7)C40—C41—H41119.9
C8—C9—C10118.8 (7)C40—C42—H42119.4
C10—C9—C5123.8 (7)C40—C42—C43121.2 (7)
C9—C10—C11123.4 (7)C43—C42—H42119.4
C14—C10—C9119.9 (7)C38—C43—H43119.6
C14—C10—C11116.5 (8)C42—C43—C38120.9 (7)
C10—C11—H11A109.5C42—C43—H43119.6
C10—C11—H11B109.5O11—C44—O12118.8 (9)
C10—C11—H11C109.5O11—C44—O12A119.9 (11)
H11A—C11—H11B109.5O11—C44—C40120.9 (7)
H11A—C11—H11C109.5O12—C44—C40116.9 (8)
H11B—C11—H11C109.5O12A—C44—C40112.2 (8)
C8—C12—H12120.3C36—C45—H45A109.5
C13—C12—C8119.4 (8)C36—C45—H45B109.5
C13—C12—H12120.3C36—C45—H45C109.5
C12—C13—C15119.3 (7)H45A—C45—H45B109.5
C14—C13—C12119.1 (7)H45A—C45—H45C109.5
C14—C13—C15121.5 (7)H45B—C45—H45C109.5
Zn1—O2—C1—O12.4 (8)C15—C13—C14—C10177.1 (8)
Zn1—O2—C1—C2177.5 (4)C16—C17—C18—C19175.9 (8)
Zn1i—O6—C16—O531.8 (9)C16—C17—C22—C21178.1 (8)
Zn1i—O6—C16—C17145.6 (5)C17—C18—C19—C202.4 (14)
Zn1vi—O11—C44—O1225.5 (14)C18—C17—C22—C210.1 (13)
Zn1vi—O11—C44—O12A28 (2)C18—C19—C20—C210.6 (14)
Zn1vi—O11—C44—C40176.0 (6)C18—C19—C20—C23179.3 (8)
Zn2v—O3—C15—O413.6 (13)C19—C20—C21—C221.5 (14)
Zn2v—O3—C15—C13164.2 (6)C19—C20—C21—C30B178.1 (17)
Zn2i—O5—C16—O626.2 (9)C19—C20—C23—C2481.6 (10)
Zn2i—O5—C16—C17156.4 (5)C19—C20—C23—C2896.7 (10)
Zn2—O10—C31—O90.8 (9)C20—C21—C22—C171.9 (14)
Zn2—O10—C31—C32179.6 (4)C20—C23—C24—C25176.4 (7)
Zn3v—O4—C15—O322.0 (15)C20—C23—C28—C27177.1 (7)
Zn3v—O4—C15—C13160.2 (6)C20—C23—C28—C309.9 (14)
Zn3iv—O8—C29—O719.6 (9)C21—C20—C23—C2497.1 (10)
Zn3iv—O8—C29—C26159.6 (4)C21—C20—C23—C2884.6 (11)
Zn3vi—O12—C44—O1174.2 (19)C22—C17—C18—C192.0 (13)
Zn3vi—O12—C44—C40126.4 (11)C23—C20—C21—C22177.2 (8)
Zn3vi—O12A—C44—O1161 (4)C23—C20—C21—C30B1 (2)
Zn3vi—O12A—C44—C40148 (3)C23—C24—C25—C261.5 (12)
Ca1—O1—C1—O2136.0 (7)C24—C23—C28—C271.2 (12)
Ca1—O1—C1—C243.8 (12)C24—C23—C28—C30168.4 (10)
Ca1—O7—C29—O8139.1 (6)C24—C25—C26—C270.1 (11)
Ca1—O7—C29—C2641.7 (11)C24—C25—C26—C29176.9 (7)
Ca1—O9—C31—O10149.6 (13)C25—C26—C27—C280.7 (11)
Ca1—O9—C31—C3230 (2)C25—C26—C29—O7163.9 (6)
O1—C1—C2—C314.2 (9)C25—C26—C29—O816.8 (9)
O1—C1—C2—C7162.8 (6)C26—C27—C28—C230.1 (12)
O2—C1—C2—C3166.0 (6)C26—C27—C28—C30167.6 (9)
O2—C1—C2—C717.0 (9)C27—C26—C29—O719.3 (9)
O5—C16—C17—C188.6 (10)C27—C26—C29—O8160.0 (6)
O5—C16—C17—C22173.5 (7)C28—C23—C24—C252.0 (12)
O6—C16—C17—C18169.0 (7)C29—C26—C27—C28176.2 (7)
O6—C16—C17—C228.9 (11)C30B—C21—C22—C17178.8 (15)
O9—C31—C32—C33156.2 (7)C31—C32—C33—C34177.7 (7)
O9—C31—C32—C3721.4 (10)C31—C32—C37—C36178.6 (6)
O10—C31—C32—C3323.4 (10)C32—C33—C34—C350.3 (13)
O10—C31—C32—C37159.0 (6)C33—C32—C37—C360.9 (10)
C1—C2—C3—C4177.8 (6)C33—C34—C35—C360.3 (12)
C1—C2—C7—C6176.3 (6)C33—C34—C35—C38179.0 (7)
C2—C3—C4—C51.2 (11)C34—C35—C36—C371.2 (11)
C3—C2—C7—C60.7 (10)C34—C35—C36—C45179.6 (8)
C3—C4—C5—C60.1 (11)C34—C35—C38—C3945.1 (11)
C3—C4—C5—C9178.3 (7)C34—C35—C38—C43132.3 (8)
C4—C5—C6—C71.4 (12)C35—C36—C37—C321.5 (10)
C4—C5—C9—C8125.0 (9)C35—C38—C39—C41175.8 (9)
C4—C5—C9—C1055.0 (12)C35—C38—C43—C42177.8 (8)
C5—C6—C7—C21.8 (12)C36—C35—C38—C39135.7 (9)
C5—C9—C10—C116.0 (14)C36—C35—C38—C4346.9 (12)
C5—C9—C10—C14179.3 (8)C37—C32—C33—C340.0 (12)
C6—C5—C9—C853.2 (12)C38—C35—C36—C37178.0 (7)
C6—C5—C9—C10126.8 (9)C38—C35—C36—C451.2 (12)
C7—C2—C3—C40.8 (10)C38—C39—C41—C400.5 (16)
C8—C9—C10—C11174.0 (9)C39—C38—C43—C420.3 (13)
C8—C9—C10—C140.7 (14)C40—C42—C43—C383.8 (14)
C8—C12—C13—C142.8 (16)C41—C40—C42—C435.1 (14)
C8—C12—C13—C15179.7 (9)C41—C40—C44—O11159.7 (9)
C9—C5—C6—C7176.8 (7)C41—C40—C44—O1241.4 (16)
C9—C8—C12—C134.3 (18)C41—C40—C44—O12A9 (2)
C9—C10—C14—C132.1 (14)C42—C40—C41—C392.9 (15)
C11—C10—C14—C13172.9 (8)C42—C40—C44—O1120.7 (14)
C12—C8—C9—C5177.4 (9)C42—C40—C44—O12138.2 (13)
C12—C8—C9—C102.6 (16)C42—C40—C44—O12A171 (2)
C12—C13—C14—C100.3 (14)C43—C38—C39—C411.8 (14)
C12—C13—C15—O3160.9 (9)C44—C40—C41—C39176.7 (9)
C12—C13—C15—O417.1 (14)C44—C40—C42—C43174.6 (8)
C14—C13—C15—O321.7 (13)C45—C36—C37—C32179.2 (7)
C14—C13—C15—O4160.4 (9)
Symmetry codes: (i) x+1/2, y+1/2, z+3/2; (ii) x, y1/2, z+1; (iii) x1/2, y, z+1/2; (iv) x+1/2, y+1/2, z+1/2; (v) x+1/2, y, z+1/2; (vi) x, y+1/2, z+1.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O13—H13···O7iv0.82 (1)1.89 (1)2.701 (6)175 (6)
O13—H13···O8iv0.82 (1)2.57 (5)3.036 (6)118 (5)
O14—H14A···O11vii0.83 (1)2.40 (5)2.971 (7)127 (6)
O14—H14B···O2viii0.83 (1)2.05 (5)2.685 (7)134 (6)
O15—H15A···O5i0.862.363.075 (12)141
O15—H15B···O3iii0.892.573.092 (12)118
Symmetry codes: (i) x+1/2, y+1/2, z+3/2; (iii) x1/2, y, z+1/2; (iv) x+1/2, y+1/2, z+1/2; (vii) y+3/4, x1/4, z+3/4; (viii) y+1/4, x1/4, z1/4.
 

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