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In the title compound, [Zn(C15H21O3)2(H2O)3]·3C4H9NO, the ZnII complex has mirror symmetry. Two 3,5-di-tert-butyl-2-hydroxy­benzoate ligands serve as monodentate ligands, and three water mol­ecules are additionally coordinated to the Zn atom, forming a trigonal–bipyramidal geometry.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805029156/ob6583sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536805029156/ob6583Isup2.hkl
Contains datablock I

CCDC reference: 289866

Key indicators

  • Single-crystal X-ray study
  • T = 93 K
  • Mean [sigma](C-C) = 0.010 Å
  • H-atom completeness 90%
  • Disorder in main residue
  • R factor = 0.095
  • wR factor = 0.273
  • Data-to-parameter ratio = 13.5

checkCIF/PLATON results

No syntax errors found



Alert level A PLAT220_ALERT_2_A Large Non-Solvent C Ueq(max)/Ueq(min) ... 4.64 Ratio
Author Response: The atom diaplacement parameters of the C atoms in the tert-butyl group is larger than usual, suggesting positional disorder.
PLAT222_ALERT_3_A Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       5.79 Ratio
Author Response: The atom diaplacement parameters of the H atoms in the tert-butyl group is larger than usual, suggesting positional disorder.
PLAT242_ALERT_2_A Check Low       Ueq as Compared to Neighbors for        C11
Author Response: The atom diaplacement parameters of C11 is small as compared with extremely large atom displacement parameters of the C atoms in the tert-butyl groups.

Alert level B PLAT201_ALERT_2_B Isotropic non-H Atoms in Main Residue(s) ....... 4 PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for C24
Author Response: The atom diaplacement parameters of C11 is small as compared with extremely large atom displacement parameters of the C atoms in the tert-butyl groups.
PLAT430_ALERT_2_B Short Inter D...A Contact  O7     ..  O10     ..       2.67 Ang.
PLAT430_ALERT_2_B Short Inter D...A Contact  O7     ..  O9      ..       2.75 Ang.

Alert level C RFACR01_ALERT_3_C The value of the weighted R factor is > 0.25 Weighted R factor given 0.273 PLAT022_ALERT_3_C Ratio Unique / Expected Reflections too Low .... 0.95 PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ? PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)... ? PLAT084_ALERT_2_C High R2 Value .................................. 0.27 PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.85 PLAT202_ALERT_3_C Isotropic non-H Atoms in Anion/Solvent ......... 4 PLAT243_ALERT_4_C High 'Solvent' Ueq as Compared to Neighbors for O9 PLAT243_ALERT_4_C High 'Solvent' Ueq as Compared to Neighbors for C30 PLAT243_ALERT_4_C High 'Solvent' Ueq as Compared to Neighbors for O10 PLAT243_ALERT_4_C High 'Solvent' Ueq as Compared to Neighbors for C32 PLAT243_ALERT_4_C High 'Solvent' Ueq as Compared to Neighbors for C34 PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for N1A PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for C27B PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for C31A PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for C31B PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for C35 PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.45 PLAT301_ALERT_3_C Main Residue Disorder ......................... 11.00 Perc. PLAT302_ALERT_4_C Anion/Solvent Disorder ......................... 28.00 Perc. PLAT309_ALERT_2_C Single Bonded Oxygen (C-O .GT. 1.3 Ang) ........ O3A PLAT309_ALERT_2_C Single Bonded Oxygen (C-O .GT. 1.3 Ang) ........ O6A PLAT309_ALERT_2_C Single Bonded Oxygen (C-O .GT. 1.3 Ang) ........ O3B PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 10 PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond C2 - C3 ... 1.39 Ang. PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond C2 - C7 ... 1.38 Ang. PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond C3 - C4 ... 1.38 Ang. PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond C15 - C20 ... 1.38 Ang. PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond C19 - C20 ... 1.38 Ang. PLAT412_ALERT_2_C Short Intra XH3 .. XHn H5 .. H13C .. 1.88 Ang. PLAT412_ALERT_2_C Short Intra XH3 .. XHn H5 .. H13C .. 1.88 Ang. PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 48 PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 2 C4 H9 N O PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 3 C4 H9 N O PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 4 C4 H9 N O
Alert level G FORMU01_ALERT_2_G There is a discrepancy between the atom counts in the _chemical_formula_sum and the formula from the _atom_site* data. Atom count from _chemical_formula_sum:C42 H75 N3 O12 Zn1 Atom count from the _atom_site data: C42 H67 N3 O12 Zn1 CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected. CELLZ01_ALERT_1_G WARNING: H atoms missing from atom site list. Is this intentional? From the CIF: _cell_formula_units_Z 2 From the CIF: _chemical_formula_sum C42 H75 N3 O12 Zn TEST: Compare cell contents of formula and atom_site data atom Z*formula cif sites diff C 84.00 84.00 0.00 H 150.00 134.00 16.00 N 6.00 6.00 0.00 O 24.00 24.00 0.00 Zn 2.00 2.00 0.00
3 ALERT level A = In general: serious problem 4 ALERT level B = Potentially serious problem 36 ALERT level C = Check and explain 3 ALERT level G = General alerts; check 5 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 20 ALERT type 2 Indicator that the structure model may be wrong or deficient 6 ALERT type 3 Indicator that the structure quality may be low 15 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: PROCESS-AUTO (Rigaku, 1998); cell refinement: PROCESS-AUTO; data reduction: CrystalStructure (Rigaku/MSC, 2004); program(s) used to solve structure: SIR2002 (Burla et al., 2003); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPIII (Burnett & Johnson, 1996); software used to prepare material for publication: CrystalStructure.

Triaquabis(3,5-di-tert-butyl-2-hydroxybenzoato-κO1)zinc(II) dimethylacetamide trisolvate top
Crystal data top
[Zn(C15H21O3)2(H2O)3]·3C4H9NOF(000) = 948.0
Mr = 879.45Dx = 1.225 Mg m3
Monoclinic, P21/mCu Kα radiation, λ = 1.54187 Å
Hall symbol: -P 2ybCell parameters from 16824 reflections
a = 9.7191 (14) Åθ = 3.8–68.3°
b = 6.9405 (8) ŵ = 1.20 mm1
c = 35.456 (4) ÅT = 93 K
β = 94.635 (11)°Platelet, colorless
V = 2383.9 (5) Å30.40 × 0.20 × 0.05 mm
Z = 2
Data collection top
Rigaku R-AXIS RAPID
diffractometer
2687 reflections with F2 > 2σ(F2)
Detector resolution: 10.00 pixels mm-1Rint = 0.063
48 frames, Δ = 15° scansθmax = 68.2°
Absorption correction: multi-scan
(ABSCOR; Higashi, 1995)
h = 1010
Tmin = 0.680, Tmax = 0.942k = 88
21526 measured reflectionsl = 4242
4524 independent reflections
Refinement top
Refinement on F2H-atom parameters not refined
R[F2 > 2σ(F2)] = 0.095 w = 1/[σ2(Fo2) + (0.1785P)2]
where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.273(Δ/σ)max < 0.001
S = 1.01Δρmax = 1.71 e Å3
4524 reflectionsΔρmin = 0.60 e Å3
336 parameters
Special details top

Geometry. ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY

Refinement. Refinement using reflections with F2 > σ(F2). The weighted R-factor(wR), goodness of fit (S) and R-factor (gt) are based on F, with F set to zero for negative F. The threshold expression of F2 > 2.0 σ(F2) is used only for calculating R-factor (gt).

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Zn10.20863 (11)0.25000.24803 (2)0.0472 (4)
O10.2897 (5)0.25000.19395 (12)0.0490 (13)
O20.0995 (6)0.25000.15395 (13)0.0717 (18)
O3A0.1237 (10)0.25000.0857 (2)0.068 (2)*0.67
O3B0.517 (2)0.25000.1698 (5)0.068 (2)*0.33
O40.1277 (5)0.25000.29889 (12)0.0467 (12)
O50.3314 (6)0.25000.33236 (14)0.0611 (15)
O6A0.3484 (5)0.25000.40202 (13)0.0452 (13)*0.90
O6B0.076 (5)0.25000.3332 (12)0.0452 (13)*0.10
O70.3033 (4)0.0028 (6)0.25384 (9)0.0728 (13)
O80.0118 (5)0.25000.22218 (14)0.0738 (18)
O90.2425 (8)0.25000.19406 (16)0.081 (2)
O100.2804 (7)0.25000.31087 (13)0.0646 (16)
O110.1874 (13)0.489 (2)0.2464 (3)0.101 (3)0.50
N1A0.2754 (12)0.25000.1326 (2)0.058 (2)*0.72
N1B0.362 (3)0.25000.1448 (7)0.058 (2)*0.28
N2A0.1294 (10)0.25000.3549 (2)0.0391 (18)*0.69
N2B0.202 (2)0.25000.3705 (5)0.0391 (18)*0.31
N30.2783 (11)0.75000.2581 (2)0.110 (4)
C10.2280 (9)0.25000.1610 (2)0.0496 (19)
C20.3192 (7)0.25000.12836 (18)0.0424 (17)
C30.2601 (7)0.25000.0912 (2)0.0487 (19)
C40.3381 (8)0.25000.06043 (18)0.0467 (19)
C50.4810 (7)0.25000.06837 (18)0.0415 (17)
C60.5483 (7)0.25000.10450 (18)0.0411 (17)
C70.4613 (7)0.25000.13441 (17)0.0402 (17)
C80.2682 (8)0.25000.0198 (2)0.069 (2)
C90.1832 (7)0.0611 (15)0.01377 (16)0.125 (3)
C100.3746 (8)0.25000.01014 (19)0.053 (2)
C110.7043 (7)0.25000.11104 (18)0.0425 (17)
C120.7541 (8)0.0725 (13)0.1322 (3)0.144 (4)
C130.7735 (11)0.25000.0741 (3)0.153 (7)
C140.2032 (8)0.25000.3302 (2)0.0422 (17)
C150.1328 (7)0.25000.36597 (17)0.0364 (16)
C160.2082 (6)0.25000.40131 (19)0.0337 (15)
C170.1413 (7)0.25000.43482 (18)0.0344 (15)
C180.0021 (7)0.25000.43102 (17)0.0329 (15)
C190.0819 (7)0.25000.39637 (17)0.0349 (15)
C200.0097 (7)0.25000.36426 (17)0.0334 (15)
C210.2237 (7)0.25000.47372 (19)0.0416 (17)
C220.3144 (5)0.0670 (8)0.47778 (13)0.0575 (15)
C230.1293 (7)0.25000.50646 (18)0.0415 (16)
C240.2402 (7)0.25000.39386 (18)0.0372 (15)
C25A0.2939 (11)0.0673 (16)0.3734 (2)0.091 (3)*0.70
C25B0.306 (4)0.25000.3525 (9)0.0913*0.30
C26A0.2969 (17)0.25000.4326 (4)0.0913*0.70
C26B0.297 (2)0.075 (3)0.4139 (7)0.091 (3)*0.30
C27A0.3234 (15)0.25000.1690 (3)0.0581*0.72
C27B0.226 (3)0.25000.1583 (9)0.0581*0.28
C280.4805 (10)0.25000.1777 (2)0.073 (2)
C290.3748 (10)0.25000.1035 (2)0.072 (2)
C300.1232 (10)0.25000.1226 (3)0.091 (3)
C31A0.2577 (13)0.25000.3448 (2)0.0391*0.69
C31B0.175 (3)0.25000.3345 (6)0.0391*0.31
C320.3687 (9)0.25000.3782 (2)0.066 (2)
C330.0946 (8)0.25000.3952 (2)0.0483 (18)
C340.0159 (10)0.25000.3223 (2)0.069 (2)
C350.1885 (17)0.674 (2)0.2406 (3)0.078 (4)0.50
C360.0947 (13)0.75000.2159 (3)0.112 (4)
C370.287 (2)0.515 (3)0.2545 (4)0.110 (7)0.50
C380.3728 (14)0.75000.2827 (3)0.165 (8)
H30.16230.25000.08700.058*0.33
H50.53660.25000.04750.0498*
H70.50190.25000.15970.048*0.67
H9A0.24250.04980.02060.1874*
H9B0.14810.05100.01290.1874*
H9C0.10560.06310.02980.1874*
H10A0.45420.17090.00120.0802*0.50
H10B0.40510.38230.01440.0802*0.50
H10C0.33210.19690.03390.0802*0.50
H12A0.73790.08640.15900.2153*
H12B0.85300.05530.12980.2153*
H12C0.70370.04020.12170.2153*
H13A0.86780.20040.07860.2288*0.50
H13B0.77630.38180.06430.2288*0.50
H13C0.72100.16780.05570.2288*0.50
H160.30620.25000.40260.040*0.10
H180.04910.25000.45350.0395*
H200.06000.25000.34020.040*0.90
H22A0.25540.04760.47510.0862*
H22B0.37940.06630.45810.0862*
H22C0.36570.06620.50270.0862*
H23A0.18590.24500.53060.0623*0.50
H23B0.06850.13730.50430.0623*0.50
H23C0.07350.36770.50540.0623*0.50
H25AA0.26420.04600.38840.1369*0.70
H25AB0.39500.07100.37020.1369*0.70
H25AC0.25700.05990.34860.1369*0.70
H25BA0.25160.16780.33690.1369*0.15
H25BB0.40070.20040.35190.1369*0.15
H25BC0.30770.38180.34250.1369*0.15
H26AA0.26610.36650.44640.1369*0.35
H26AB0.39800.24750.42950.1369*0.35
H26AC0.26320.13600.44680.1369*0.35
H26BA0.25540.06930.44010.1369*0.30
H26BB0.39730.08590.41400.1369*0.30
H26BC0.27390.04320.40060.1369*0.30
H28AA0.51300.12090.17950.088*0.36
H28AB0.52270.31450.15800.088*0.36
H28AC0.50330.31450.20100.088*0.36
H29AA0.39620.12090.09720.087*0.36
H29AB0.33570.31450.08150.087*0.36
H29AC0.45670.31450.11290.087*0.36
H30AA0.09090.37910.12050.109*0.36
H30AB0.10340.18550.09920.109*0.36
H30AC0.07840.18550.14190.109*0.36
H28BA0.50440.12090.18430.088*0.14
H28BB0.55900.31450.16950.088*0.14
H28BC0.44980.31450.19910.088*0.14
H29BA0.37760.37910.09460.087*0.14
H29BB0.45740.18550.09830.087*0.14
H29BC0.29780.18550.09100.087*0.14
H30BA0.10220.37910.11530.109*0.14
H30BB0.16350.18550.10260.109*0.14
H30BC0.04090.18550.12800.109*0.14
H32AA0.39160.37910.38510.079*0.35
H32AB0.33440.18550.39920.079*0.35
H32AC0.44880.18550.37110.079*0.35
H33AA0.08720.37910.40370.058*0.35
H33AB0.00920.18550.39700.058*0.35
H33AC0.16520.18550.41040.058*0.35
H34AA0.00750.12090.31560.082*0.35
H34AB0.06330.31450.33010.082*0.35
H34AC0.04820.31450.30110.082*0.35
H32BA0.40130.37910.37970.079*0.15
H32BB0.39410.18550.40140.0790*0.15
H32BC0.40840.18550.35810.079*0.15
H33BA0.07060.12090.40070.058*0.15
H33BB0.12490.31450.41800.058*0.15
H33BC0.01630.31450.38340.058*0.15
H34BA0.01610.12090.31990.082*0.15
H34BB0.03180.31450.34100.082*0.15
H34BC0.00040.31450.29880.082*0.15
H36A0.01050.78250.22990.134*0.50
H36B0.13320.86210.20380.134*0.50
H36C0.07740.65640.19730.134*0.50
H37A0.22830.45840.27410.132*0.50
H37B0.37930.47470.25660.132*0.50
H37C0.25830.47690.23060.132*0.50
H38A0.32840.73300.30820.2469*0.50
H38B0.43790.64420.27680.2469*0.50
H38C0.42270.87290.28120.2469*0.50
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Zn10.0643 (8)0.0465 (5)0.0327 (5)0.00000.0152 (4)0.0000
O10.051 (3)0.064 (3)0.032 (2)0.00000.010 (2)0.0000
O20.041 (4)0.130 (5)0.045 (3)0.00000.014 (2)0.0000
O40.054 (3)0.053 (2)0.034 (2)0.00000.013 (2)0.0000
O50.059 (4)0.069 (3)0.058 (3)0.00000.025 (2)0.0000
O70.106 (3)0.065 (2)0.050 (2)0.020 (2)0.026 (2)0.0043 (18)
O80.045 (3)0.124 (5)0.054 (3)0.00000.014 (2)0.0000
O90.143 (6)0.057 (3)0.049 (3)0.00000.040 (3)0.0000
O100.110 (5)0.046 (3)0.041 (2)0.00000.026 (2)0.0000
O110.086 (10)0.133 (11)0.082 (7)0.015 (8)0.001 (6)0.013 (7)
N30.069 (8)0.197 (15)0.064 (5)0.00000.004 (5)0.0000
C10.047 (6)0.056 (4)0.046 (4)0.00000.010 (3)0.0000
C20.033 (5)0.060 (4)0.036 (3)0.00000.009 (3)0.0000
C30.022 (4)0.081 (5)0.044 (3)0.00000.003 (3)0.0000
C40.041 (5)0.069 (5)0.031 (3)0.00000.007 (3)0.0000
C50.033 (5)0.060 (4)0.033 (3)0.00000.008 (2)0.0000
C60.042 (5)0.048 (4)0.034 (3)0.00000.006 (3)0.0000
C70.045 (5)0.045 (3)0.030 (3)0.00000.003 (2)0.0000
C80.033 (5)0.139 (8)0.035 (3)0.00000.000 (3)0.0000
C90.086 (5)0.249 (11)0.039 (3)0.094 (6)0.001 (3)0.014 (4)
C100.039 (5)0.090 (6)0.031 (3)0.00000.003 (3)0.0000
C110.028 (4)0.060 (4)0.039 (3)0.00000.001 (2)0.0000
C120.052 (5)0.096 (6)0.277 (13)0.000 (4)0.020 (6)0.061 (7)
C130.049 (7)0.34 (2)0.073 (7)0.00000.020 (5)0.0000
C140.032 (5)0.035 (3)0.063 (4)0.00000.025 (3)0.0000
C150.050 (5)0.028 (3)0.033 (3)0.00000.010 (2)0.0000
C160.013 (4)0.033 (3)0.057 (4)0.00000.010 (2)0.0000
C170.034 (4)0.031 (3)0.040 (3)0.00000.010 (2)0.0000
C180.036 (5)0.032 (3)0.032 (3)0.00000.008 (2)0.0000
C190.042 (4)0.027 (3)0.036 (3)0.00000.004 (2)0.0000
C200.037 (4)0.028 (3)0.036 (3)0.00000.007 (2)0.0000
C210.025 (4)0.059 (4)0.040 (3)0.00000.001 (2)0.0000
C220.047 (3)0.076 (4)0.049 (2)0.022 (3)0.005 (2)0.004 (2)
C230.033 (4)0.057 (4)0.033 (3)0.00000.002 (2)0.0000
C240.033 (4)0.042 (3)0.037 (3)0.00000.003 (2)0.0000
C280.068 (7)0.091 (7)0.059 (5)0.00000.003 (4)0.0000
C290.066 (7)0.088 (6)0.067 (5)0.00000.030 (4)0.0000
C300.041 (6)0.094 (7)0.135 (9)0.00000.008 (5)0.0000
C320.044 (5)0.062 (5)0.088 (6)0.00000.017 (4)0.0000
C330.056 (5)0.044 (4)0.047 (4)0.00000.019 (3)0.0000
C340.071 (7)0.062 (5)0.069 (5)0.00000.022 (4)0.0000
C350.070 (11)0.097 (14)0.064 (8)0.013 (7)0.010 (6)0.009 (6)
C360.092 (10)0.148 (11)0.099 (8)0.00000.022 (7)0.0000
C370.108 (18)0.15 (2)0.063 (9)0.032 (15)0.017 (10)0.024 (10)
C380.095 (11)0.33 (2)0.070 (7)0.00000.009 (7)0.0000
Geometric parameters (Å, º) top
Zn1—O12.131 (4)C26A—H26AB0.980
Zn1—O42.025 (4)C26A—H26AC0.980
Zn1—O71.984 (4)C26A—H26ACi0.980
Zn1—O7i1.984 (4)C25B—H25BA0.980
Zn1—O82.053 (5)C25B—H25BAi0.980
O1—C11.269 (8)C25B—H25BB0.980
O2—C11.254 (10)C25B—H25BBi0.980
O3A—C31.325 (12)C25B—H25BC0.980
O3B—C71.327 (18)C25B—H25BCi0.980
O4—C141.282 (8)C26B—H26BA0.980
O5—C141.243 (10)C26B—H26BB0.980
O6A—C161.361 (8)C26B—H26BC0.980
O6B—C201.23 (4)C27A—C281.534 (17)
O9—C27B1.27 (3)C27B—C301.55 (3)
O9—C27A1.233 (16)C28—C27A1.534 (17)
O10—C31A1.242 (11)C28—H28AA0.950
O10—C31B1.38 (2)C28—H28AAiii0.950
O11—C351.30 (2)C28—H28AB0.950
N1A—C291.469 (15)C28—H28ABiii0.950
N1A—C301.492 (15)C28—H28AC0.950
N1A—C27A1.337 (16)C28—H28ACiii0.950
N1B—C27B1.44 (4)C29—H29AA0.950
N1B—C281.58 (2)C29—H29AAiii0.950
N1B—C291.48 (2)C29—H29AB0.950
N2A—C31A1.324 (16)C29—H29ABiii0.950
N2A—C331.492 (11)C29—H29AC0.950
N2A—C341.532 (12)C29—H29ACiii0.950
N2B—C31B1.28 (2)C30—H30AA0.950
N2B—C321.62 (2)C30—H30AAiii0.950
N2B—C331.41 (2)C30—H30AB0.950
N3—C351.230 (19)C30—H30ABiii0.950
N3—C35ii1.230 (19)C30—H30AC0.950
N3—C371.63 (2)C30—H30ACiii0.950
N3—C37ii1.63 (2)C28—H28BA0.950
N3—C381.316 (17)C28—H28BAiii0.950
C1—C21.513 (11)C28—H28BB0.950
C2—C31.392 (9)C28—H28BBiii0.950
C3—H30.950C28—H28BC0.950
C5—C41.395 (10)C28—H28BCiii0.950
C5—C61.390 (9)C29—H29BA0.950
C5—H50.950C29—H29BAiii0.950
C4—C81.541 (9)C29—H29BB0.950
C4—C31.379 (10)C29—H29BBiii0.950
C6—C111.516 (10)C29—H29BC0.950
C7—C61.409 (10)C29—H29BCiii0.950
C7—C21.381 (10)C30—H30BA0.950
C7—H70.950C30—H30BAiii0.950
C8—C91.555 (10)C30—H30BB0.950
C8—C9i1.555 (10)C30—H30BBiii0.950
C8—C101.541 (11)C30—H30BC0.950
C9—H9A0.980C30—H30BCiii0.950
C9—H9B0.980C31A—C321.536 (14)
C9—H9C0.980C31B—C341.57 (3)
C10—H10A0.980C32—H32AA0.950
C10—H10Ai0.980C32—H32AAiii0.950
C10—H10B0.980C32—H32AB0.950
C10—H10Bi0.980C32—H32ABiii0.950
C10—H10C0.980C32—H32AC0.950
C10—H10Ci0.980C32—H32ACiii0.950
C11—C121.503 (10)C33—H33AA0.950
C11—C12i1.503 (10)C33—H33AAiii0.950
C11—C131.518 (13)C33—H33AB0.950
C12—H12A0.980C33—H33ABiii0.950
C12—H12B0.980C33—H33AC0.950
C12—H12C0.980C33—H33ACiii0.950
C13—H13A0.980C34—H34AA0.950
C13—H13Ai0.980C34—H34AAiii0.950
C13—H13B0.980C34—H34AB0.950
C13—H13Bi0.980C34—H34ABiii0.950
C13—H13C0.980C34—H34AC0.950
C13—H13Ci0.980C34—H34ACiii0.950
C14—C151.487 (10)C32—H32BA0.950
C15—C161.399 (8)C32—H32BAiii0.950
C15—C201.382 (10)C32—H32BB0.950
C16—C171.400 (9)C32—H32BBiii0.950
C16—H160.950C32—H32BC0.950
C17—C181.389 (9)C32—H32BCiii0.950
C17—C211.538 (9)C33—H33BA0.950
C18—C191.399 (8)C33—H33BAiii0.950
C18—H180.950C33—H33BB0.950
C19—C201.385 (9)C33—H33BBiii0.950
C19—C241.534 (10)C33—H33BC0.950
C20—H200.950C33—H33BCiii0.950
C21—C221.546 (7)C34—H34BA0.950
C21—C22i1.546 (7)C34—H34BAiii0.950
C21—C231.536 (10)C34—H34BB0.950
C22—H22A0.980C34—H34BBiii0.950
C22—H22B0.980C34—H34BC0.950
C22—H22C0.980C34—H34BCiii0.950
C23—H23A0.980C35—C35ii1.05 (2)
C23—H23Ai0.980C35—C361.42 (2)
C23—H23B0.980C36—H36A0.950
C23—H23Bi0.980C36—H36A0.950
C23—H23C0.980C36—H36B0.950
C23—H23Ci0.980C36—H36B0.950
C24—C25A1.531 (11)C36—H36C0.950
C24—C25Ai1.531 (11)C36—H36C0.950
C24—C26A1.521 (17)C37—H37A0.950
C24—C25B1.55 (3)C37—H37B0.950
C24—C26B1.53 (2)C37—H37C0.950
C24—C26Bi1.53 (2)C38—H38A0.980
C25A—H25AA0.980C38—H38Aii0.980
C25A—H25AB0.980C38—H38B0.980
C25A—H25AC0.980C38—H38Bii0.980
C26A—H26AA0.980C38—H38C0.980
C26A—H26AAi0.980C38—H38Cii0.980
O7···O92.754 (5)O9···O7iii2.754 (5)
O7···O102.675 (5)O10···O72.675 (5)
O8···O112.740 (15)O10···O7iii2.675 (5)
O8···O11i2.740 (15)O11···O82.740 (15)
O9···O72.754 (5)
O1—Zn1—O4178.8 (2)C24—C26B—H26BA109.5
O1—Zn1—O783.76 (12)C24—C26B—H26BB109.5
O1—Zn1—O7i83.76 (12)C24—C26B—H26BC109.5
O1—Zn1—O889.8 (2)H26BA—C26B—H26BB109.5
O4—Zn1—O796.77 (12)H26BA—C26B—H26BC109.5
O4—Zn1—O7i96.77 (12)H26BB—C26B—H26BC109.5
O4—Zn1—O889.0 (2)O9—C27A—N1A120.2 (12)
O7—Zn1—O7i124.30 (19)O9—C27A—C28122.5 (10)
O7—Zn1—O8117.00 (12)N1A—C27A—C28117.3 (11)
O7i—Zn1—O8117.00 (12)O9—C27B—N1B107 (2)
Zn1—O1—C1130.3 (5)O9—C27B—C30147 (3)
Zn1—O4—C14122.4 (5)N1B—C27B—C30106 (2)
C27B—O9—C27A46.8 (18)H28AA—C28—H28AB109.5
C35—O11—C3782.8 (19)H28AA—C28—H28AC109.5
C29—N1A—C30122.0 (8)H28AAiii—C28—H28ABiii109.5
C29—N1A—C27A118.7 (10)H28AAiii—C28—H28ACiii109.5
C30—N1A—C27A119.3 (11)H28AB—C28—H28AC109.5
C31A—N2A—C33123.3 (8)H28ABiii—C28—H28ACiii109.5
C31A—N2A—C34115.6 (8)N1A—C29—H29AA109.5
C33—N2A—C34121.1 (8)N1A—C29—H29AAiii109.5
C35—N3—C37ii114.9 (12)N1A—C29—H29AB109.5
C35—N3—C38153.6 (8)N1A—C29—H29ABiii109.5
C35ii—N3—C37114.9 (12)N1A—C29—H29AC109.5
C35ii—N3—C38153.6 (8)N1A—C29—H29ACiii109.5
C37—N3—C3891.0 (8)H29AA—C29—H29AB109.5
C37ii—N3—C3891.0 (8)H29AA—C29—H29AC109.5
C27B—N1B—C28113 (2)H29AAiii—C29—H29ABiii109.5
C27B—N1B—C29119 (2)H29AAiii—C29—H29ACiii109.5
C28—N1B—C29128 (2)H29AB—C29—H29AC109.5
C31B—N2B—C32106.9 (19)H29ABiii—C29—H29ACiii109.5
C31B—N2B—C33121 (2)N1A—C30—H30AA109.5
C32—N2B—C33132.2 (13)N1A—C30—H30AAiii109.5
O1—C1—O2124.9 (7)N1A—C30—H30AB109.5
O1—C1—C2116.2 (7)N1A—C30—H30ABiii109.5
O2—C1—C2118.9 (6)N1A—C30—H30AC109.5
C1—C2—C7121.4 (5)N1A—C30—H30ACiii109.5
C1—C2—C3120.0 (6)H30AA—C30—H30AB109.5
C7—C2—C3118.5 (6)H30AA—C30—H30AC109.5
O3A—C3—C4119.3 (6)H30AAiii—C30—H30ABiii109.5
O3A—C3—C2118.2 (7)H30AAiii—C30—H30ACiii109.5
C4—C3—C2122.5 (6)H30AB—C30—H30AC109.5
C2—C3—H3118.7 (7)H30ABiii—C30—H30ACiii109.5
C4—C3—H3118.7 (6)N1B—C28—H28BA109.5
C4—C5—C6124.9 (6)N1B—C28—H28BAiii109.5
C4—C5—H5118.00N1B—C28—H28BB109.5
C6—C5—H5118.00N1B—C28—H28BBiii109.5
C5—C4—C8123.0 (6)N1B—C28—H28BC109.5
C5—C4—C3116.2 (5)N1B—C28—H28BCiii109.5
C8—C4—C3120.7 (6)H28BA—C28—H28BB109.5
O3B—C7—C6119.0 (10)H28BA—C28—H28BC109.5
O3B—C7—C2118.5 (10)H28BAiii—C28—H28BBiii109.5
C6—C7—C2122.5 (5)H28BAiii—C28—H28BCiii109.5
C2—C7—H7118.8 (6)H28BB—C28—H28BC109.5
C6—C7—H7118.8 (7)H28BBiii—C28—H28BCiii109.5
C5—C6—C7115.3 (6)N1B—C29—H29BA109.5
C5—C6—C11122.1 (6)N1B—C29—H29BAiii109.5
C7—C6—C11122.6 (5)N1B—C29—H29BB109.5
C4—C8—C9108.6 (4)N1B—C29—H29BBiii109.5
C4—C8—C9i108.6 (4)N1B—C29—H29BC109.5
C4—C8—C10112.0 (6)N1B—C29—H29BCiii109.5
C9—C8—C9i114.9 (6)H29BA—C29—H29BB109.5
C9—C8—C10106.4 (4)H29BA—C29—H29BC109.5
C9i—C8—C10106.4 (4)H29BAiii—C29—H29BBiii109.5
C8—C9—H9A109.5H29BAiii—C29—H29BCiii109.5
C8—C9—H9B109.5H29BB—C29—H29BC109.5
C8—C9—H9C109.5H29BBiii—C29—H29BCiii109.5
H9A—C9—H9B109.5C27B—C30—H30BA109.5
H9A—C9—H9C109.5C27B—C30—H30BAiii109.5
H9B—C9—H9C109.5C27B—C30—H30BB109.5
C8—C10—H10A109.5C27B—C30—H30BBiii109.5
C8—C10—H10Ai109.5C27B—C30—H30BC109.5
C8—C10—H10B109.5C27B—C30—H30BCiii109.5
C8—C10—H10Bi109.5H30BA—C30—H30BB109.5
C8—C10—H10C109.5H30BA—C30—H30BC109.5
C8—C10—H10Ci109.5H30BAiii—C30—H30BBiii109.5
H10A—C10—H10B109.5H30BAiii—C30—H30BCiii109.5
H10A—C10—H10C109.5H30BB—C30—H30BC109.5
H10Ai—C10—H10Bi109.5H30BBiii—C30—H30BCiii109.5
H10Ai—C10—H10Ci109.5O10—C31A—N2A120.5 (9)
H10B—C10—H10C109.5O10—C31A—C32125.3 (10)
H10Bi—C10—H10Ci109.5N2A—C31A—C32114.2 (8)
C6—C11—C12110.7 (4)O10—C31B—N2B120 (2)
C6—C11—C12i110.7 (4)O10—C31B—C34126.6 (16)
C6—C11—C13112.0 (6)N2B—C31B—C34113 (2)
C12—C11—C12i110.2 (6)C31A—C32—H32AA109.5
C12—C11—C13106.5 (5)C31A—C32—H32AAiii109.5
C12i—C11—C13106.5 (5)C31A—C32—H32AB109.5
C11—C12—H12A109.5C31A—C32—H32ABiii109.5
C11—C12—H12B109.5C31A—C32—H32AC109.5
C11—C12—H12C109.5C31A—C32—H32ACiii109.5
H12A—C12—H12B109.5H32AA—C32—H32AB109.5
H12A—C12—H12C109.5H32AA—C32—H32AC109.5
H12B—C12—H12C109.5H32AAiii—C32—H32ABiii109.5
C11—C13—H13A109.5H32AAiii—C32—H32ACiii109.5
C11—C13—H13Ai109.5H32AB—C32—H32AC109.5
C11—C13—H13B109.5H32ABiii—C32—H32ACiii109.5
C11—C13—H13Bi109.5N2A—C33—H33AA109.5
C11—C13—H13C109.5N2A—C33—H33AAiii109.5
C11—C13—H13Ci109.5N2A—C33—H33AB109.5
H13A—C13—H13B109.5N2A—C33—H33ABiii109.5
H13A—C13—H13C109.5N2A—C33—H33AC109.5
H13Ai—C13—H13Bi109.5N2A—C33—H33ACiii109.5
H13Ai—C13—H13Ci109.5H33AA—C33—H33AB109.5
H13B—C13—H13C109.5H33AA—C33—H33AC109.5
H13Bi—C13—H13Ci109.5H33AAiii—C33—H33ABiii109.5
O4—C14—O5123.6 (7)H33AAiii—C33—H33ACiii109.5
O4—C14—C15117.9 (6)H33AB—C33—H33AC109.5
O5—C14—C15118.5 (6)H33ABiii—C33—H33ACiii109.5
C14—C15—C16121.3 (6)N2A—C34—H34AA109.5
C14—C15—C20119.4 (5)N2A—C34—H34AAiii109.5
C16—C15—C20119.3 (6)N2A—C34—H34AB109.5
O6A—C16—C15117.9 (6)N2A—C34—H34ABiii109.5
O6A—C16—C17121.2 (5)N2A—C34—H34AC109.5
C15—C16—C17121.0 (6)N2A—C34—H34ACiii109.5
C15—C16—H16119.5H34AA—C34—H34AB109.5
C17—C16—H16119.5H34AA—C34—H34AC109.5
C16—C17—C18116.7 (5)H34AAiii—C34—H34ABiii109.5
C16—C17—C21121.2 (6)H34AAiii—C34—H34ACiii109.5
C18—C17—C21122.2 (5)H34AB—C34—H34AC109.5
C17—C18—C19124.5 (6)H34ABiii—C34—H34ACiii109.5
C17—C18—H18118.00N2B—C32—H32BA109.5
C19—C18—H18118.00N2B—C32—H32BAiii109.5
C18—C19—C20116.1 (6)N2B—C32—H32BB109.5 (9)
C18—C19—C24122.3 (5)N2B—C32—H32BBiii109.5 (9)
C20—C19—C24121.7 (5)N2B—C32—H32BC109.5
O6B—C20—C15119 (2)N2B—C32—H32BCiii109.5
O6B—C20—C19118 (2)H32BA—C32—H32BB109.5
C15—C20—C19122.5 (5)H32BA—C32—H32BC109.5
C15—C20—H20118.8 (6)H32BAiii—C32—H32BBiii109.5
C19—C20—H20118.8 (6)H32BAiii—C32—H32BCiii109.5
C17—C21—C22109.6 (3)H32BB—C32—H32BC109.5
C17—C21—C22i109.6 (3)H32BBiii—C32—H32BCiii109.5
C17—C21—C23112.3 (5)N2B—C33—H33BA109.5
C22—C21—C22i110.5 (5)N2B—C33—H33BAiii109.5
C22—C21—C23107.5 (3)N2B—C33—H33BB109.5
C22i—C21—C23107.5 (3)N2B—C33—H33BBiii109.5
C21—C22—H22A109.5N2B—C33—H33BC109.5
C21—C22—H22B109.5N2B—C33—H33BCiii109.5
C21—C22—H22C109.5H33BA—C33—H33BB109.5
H22A—C22—H22B109.5H33BA—C33—H33BC109.5
H22A—C22—H22C109.5H33BAiii—C33—H33BBiii109.5
H22B—C22—H22C109.5H33BAiii—C33—H33BCiii109.5
C21—C23—H23A109.5H33BB—C33—H33BC109.5
C21—C23—H23Ai109.5H33BBiii—C33—H33BCiii109.5
C21—C23—H23B109.5C31B—C34—H34BA109.5
C21—C23—H23Bi109.5C31B—C34—H34BAiii109.5
C21—C23—H23C109.5C31B—C34—H34BB109.5
C21—C23—H23Ci109.5C31B—C34—H34BBiii109.5
H23A—C23—H23B109.5C31B—C34—H34BC109.5
H23A—C23—H23C109.5C31B—C34—H34BCiii109.5
H23Ai—C23—H23Bi109.5H34BA—C34—H34BB109.5
H23Ai—C23—H23Ci109.5H34BA—C34—H34BC109.5
H23B—C23—H23C109.5H34BAiii—C34—H34BBiii109.5
H23Bi—C23—H23Ci109.5H34BAiii—C34—H34BCiii109.5
C19—C24—C25A109.2 (5)H34BB—C34—H34BC109.5
C19—C24—C25Ai109.2 (5)H34BBiii—C34—H34BCiii109.5
C19—C24—C26A112.5 (7)O11—C35—N3109.9 (13)
C19—C24—C25B113.0 (15)O11—C35—C36117.9 (13)
C19—C24—C26B111.6 (10)N3—C35—C36132.2 (15)
C19—C24—C26Bi111.6 (10)N3—C35—C3770.5 (12)
C25A—C24—C25Ai111.8 (6)C36—C35—C37153.8 (15)
C25A—C24—C26A107.0 (6)C35—C36—H36A109.5
C25Ai—C24—C26A107.0 (6)C35—C36—H36B109.5
C25B—C24—C26B107.6 (12)C35—C36—H36C109.5
C25B—C24—C26Bi107.6 (12)C35—C36—H36A109.5
C26B—C24—C26Bi105.0 (14)C35—C36—H36B109.5
C24—C25A—H25AA109.5C35—C36—H36C109.5
C24—C25A—H25AB109.5H36A—C36—H36B109.5
C24—C25A—H25AC109.5H36A—C36—H36C109.5
H25AA—C25A—H25AB109.5H36A—C36—H36B109.5
H25AA—C25A—H25AC109.5H36A—C36—H36C109.5
H25AB—C25A—H25AC109.5H36B—C36—H36B109.9
C24—C26A—H26AA109.5H36B—C36—H36C109.5
C24—C26A—H26AAi109.5H36B—C36—H36C109.5
C24—C26A—H26AB109.5N3—C37—H37A109.5
C24—C26A—H26AC109.5N3—C37—H37B109.5
C24—C26A—H26ACi109.5N3—C37—H37C109.5
H26AA—C26A—H26AB109.5H37A—C37—H37B109.5
H26AA—C26A—H26AC109.5H37A—C37—H37C109.5
H26AAi—C26A—H26ACi109.5H37B—C37—H37C109.5
H26AB—C26A—H26AC109.5N3—C38—H38A109.5
C24—C25B—H25BA109.5N3—C38—H38Aii109.5
C24—C25B—H25BAi109.5N3—C38—H38B109.5
C24—C25B—H25BB109.5N3—C38—H38Bii109.5
C24—C25B—H25BBi109.5N3—C38—H38C109.5
C24—C25B—H25BC109.5N3—C38—H38Cii109.5
C24—C25B—H25BCi109.5H38A—C38—H38B109.5
H25BA—C25B—H25BB109.5H38A—C38—H38C109.5
H25BA—C25B—H25BC109.5H38Aii—C38—H38Bii109.5
H25BAi—C25B—H25BBi109.5H38Aii—C38—H38Cii109.5
H25BAi—C25B—H25BCi109.5H38B—C38—H38C109.5
H25BB—C25B—H25BC109.5H38Bii—C38—H38Cii109.5
H25BBi—C25B—H25BCi109.5
Symmetry codes: (i) x, y+1/2, z; (ii) x, y+3/2, z; (iii) x, y1/2, z.
 

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