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The metallacrown complexes DyIIINa(3-OHben)4[12-MCMn(III)N(shi)-4](H2O)4·10DMA, 1, and DyIIINa(4-OHben)4[12-MCMn(III)N(shi)-4](H2O)4·4DMF, 2, where MC is metallacrown, shi3− is salicyl­hydroximate, 3-OHben is 3-hy­droxy­benzoate, DMA is N,N-di­methyl­acetamide, 4-OHben is 4-hy­droxy­benzoate, and DMF is N,N-di­methyl­formamide, consist of a macrocyclic mol­ecule with an [MnIII—N—O] repeat unit. For both 1 and 2, a DyIII ion is captured on the convex side of the central cavity, while a Na+ ion is captured on the concave side of the cavity. Four 3-hy­droxy­benzoate or 4-hy­droxy­benzoate anions bridge between the ring MnIII ions and the central DyIII ion.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S2056989020008853/pk2637sup1.cif
Contains datablocks 2, 1, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2056989020008853/pk26371sup2.hkl
Contains datablock 1

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2056989020008853/pk26372sup3.hkl
Contains datablock 2

CCDC references: 2013185; 2013184

Key indicators

  • Single-crystal X-ray study
  • T = 150 K
  • Mean [sigma](C-C) = 0.022 Å
  • Mean [sigma](C-C) = 0.000 Å
  • Disorder in main residue
  • R factor = 0.073
  • wR factor = 0.219
  • Data-to-parameter ratio = 28.0

checkCIF/PLATON results

No syntax errors found



Datablock: 1


Alert level B PLAT220_ALERT_2_B NonSolvent Resd 1 O Ueq(max)/Ueq(min) Range 6.8 Ratio PLAT342_ALERT_3_B Low Bond Precision on C-C Bonds ............... 0.02176 Ang. PLAT910_ALERT_3_B Missing # of FCF Reflection(s) Below Theta(Min). 12 Note
Alert level C PLAT090_ALERT_3_C Poor Data / Parameter Ratio (Zmax > 18) ........ 6.77 Note PLAT220_ALERT_2_C NonSolvent Resd 1 C Ueq(max)/Ueq(min) Range 3.7 Ratio PLAT222_ALERT_3_C NonSolvent Resd 1 H Uiso(max)/Uiso(min) Range 6.1 Ratio PLAT234_ALERT_4_C Large Hirshfeld Difference Mn2 --O16B . 0.17 Ang. PLAT241_ALERT_2_C High 'MainMol' Ueq as Compared to Neighbors of O25 Check PLAT241_ALERT_2_C High 'MainMol' Ueq as Compared to Neighbors of O26 Check PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors of N6 Check PLAT411_ALERT_2_C Short Inter H...H Contact H12 ..H27B . 2.13 Ang. x,y,-1+z = 1_554 Check PLAT415_ALERT_2_C Short Inter D-H..H-X H25C ..H57 . 2.09 Ang. x,y,z = 1_555 Check PLAT480_ALERT_4_C Long H...A H-Bond Reported H32 ..O3 . 2.66 Ang. PLAT911_ALERT_3_C Missing FCF Refl Between Thmin & STh/L= 0.600 35 Report
Alert level G PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite 143 Note PLAT003_ALERT_2_G Number of Uiso or Uij Restrained non-H Atoms ... 99 Report PLAT007_ALERT_5_G Number of Unrefined Donor-H Atoms .............. 8 Report PLAT072_ALERT_2_G SHELXL First Parameter in WGHT Unusually Large 0.10 Report PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large 15.38 Why ? PLAT171_ALERT_4_G The CIF-Embedded .res File Contains EADP Records 7 Report PLAT172_ALERT_4_G The CIF-Embedded .res File Contains DFIX Records 7 Report PLAT174_ALERT_4_G The CIF-Embedded .res File Contains FLAT Records 2 Report PLAT175_ALERT_4_G The CIF-Embedded .res File Contains SAME Records 10 Report PLAT176_ALERT_4_G The CIF-Embedded .res File Contains SADI Records 5 Report PLAT178_ALERT_4_G The CIF-Embedded .res File Contains SIMU Records 4 Report PLAT186_ALERT_4_G The CIF-Embedded .res File Contains ISOR Records 1 Report PLAT301_ALERT_3_G Main Residue Disorder ..............(Resd 1 ) 41% Note PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd 2 ) 100% Note PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd 5 ) 100% Note PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd 6 ) 100% Note PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd 7 ) 100% Note PLAT304_ALERT_4_G Non-Integer Number of Atoms in ..... (Resd 2 ) 7.68 Check PLAT304_ALERT_4_G Non-Integer Number of Atoms in ..... (Resd 5 ) 6.12 Check PLAT304_ALERT_4_G Non-Integer Number of Atoms in ..... (Resd 6 ) 4.32 Check PLAT304_ALERT_4_G Non-Integer Number of Atoms in ..... (Resd 7 ) 5.88 Check PLAT309_ALERT_2_G Single Bonded Oxygen (C-O > 1.3 Ang) ........... O32B Check PLAT380_ALERT_4_G Incorrectly? Oriented X(sp2)-Methyl Moiety ..... C58 Check PLAT432_ALERT_2_G Short Inter X...Y Contact O17B ..C62 2.58 Ang. -1/2+x,1-y,1/2+z = 2_465 Check PLAT432_ALERT_2_G Short Inter X...Y Contact C36 ..C62 3.19 Ang. -1/2+x,1-y,1/2+z = 2_465 Check PLAT432_ALERT_2_G Short Inter X...Y Contact C62 ..C36B 3.07 Ang. 1/2+x,1-y,-1/2+z = 2_564 Check PLAT722_ALERT_1_G Angle Calc 111.00, Rep 109.50 Dev... 1.50 Degree C40B -O18B -H18B 1.555 1.555 1.555 # 543 Check PLAT722_ALERT_1_G Angle Calc 118.00, Rep 119.20 Dev... 1.20 Degree O32B -C66B -H66B 1.555 1.555 1.555 # 684 Check PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle(s) in CIF . # 441 Check O11B -C22B -MN4 1.555 1.555 1.555 43.00 Deg. PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd. # 3 Note C3 H7 N O PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd. # 4 Note C3 H7 N O PLAT811_ALERT_5_G No ADDSYM Analysis: Too Many Excluded Atoms .... ! Info PLAT860_ALERT_3_G Number of Least-Squares Restraints ............. 1908 Note PLAT870_ALERT_4_G ALERTS Related to Twinning Effects Suppressed .. ! Info PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 162 Note PLAT913_ALERT_3_G Missing # of Very Strong Reflections in FCF .... 3 Note PLAT916_ALERT_2_G Hooft y and Flack x Parameter Values Differ by . 0.21 Check PLAT933_ALERT_2_G Number of OMIT Records in Embedded .res File ... 7 Note
0 ALERT level A = Most likely a serious problem - resolve or explain 3 ALERT level B = A potentially serious problem, consider carefully 11 ALERT level C = Check. Ensure it is not caused by an omission or oversight 38 ALERT level G = General information/check it is not something unexpected 2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 16 ALERT type 2 Indicator that the structure model may be wrong or deficient 8 ALERT type 3 Indicator that the structure quality may be low 24 ALERT type 4 Improvement, methodology, query or suggestion 2 ALERT type 5 Informative message, check
Datablock: 2
Alert level C PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.74 Report PLAT220_ALERT_2_C NonSolvent Resd 1 O Ueq(max)/Ueq(min) Range 3.7 Ratio PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.6 Note PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.3 Note PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.1 Note PLAT260_ALERT_2_C Large Average Ueq of Residue Including O10 0.130 Check PLAT260_ALERT_2_C Large Average Ueq of Residue Including O10B 0.127 Check PLAT601_ALERT_2_C Structure Contains Solvent Accessible VOIDS of . 33 Ang   3 PLAT905_ALERT_3_C Negative K value in the Analysis of Variance ... -0.072 Report PLAT910_ALERT_3_C Missing # of FCF Reflection(s) Below Theta(Min). 5 Note PLAT911_ALERT_3_C Missing FCF Refl Between Thmin & STh/L= 0.600 5 Report PLAT913_ALERT_3_C Missing # of Very Strong Reflections in FCF .... 5 Note PLAT918_ALERT_3_C Reflection(s) with I(obs) much Smaller I(calc) . 1 Check PLAT971_ALERT_2_C Check Calcd Resid. Dens. 3.58A From C13 2.42 eA-3 PLAT973_ALERT_2_C Check Calcd Positive Resid. Density on Dy1 1.49 eA-3 PLAT973_ALERT_2_C Check Calcd Positive Resid. Density on Mn1 1.17 eA-3
Alert level G PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite 78 Note PLAT003_ALERT_2_G Number of Uiso or Uij Restrained non-H Atoms ... 81 Report PLAT007_ALERT_5_G Number of Unrefined Donor-H Atoms .............. 6 Report PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large 8.74 Why ? PLAT174_ALERT_4_G The CIF-Embedded .res File Contains FLAT Records 1 Report PLAT175_ALERT_4_G The CIF-Embedded .res File Contains SAME Records 7 Report PLAT176_ALERT_4_G The CIF-Embedded .res File Contains SADI Records 2 Report PLAT178_ALERT_4_G The CIF-Embedded .res File Contains SIMU Records 5 Report PLAT186_ALERT_4_G The CIF-Embedded .res File Contains ISOR Records 1 Report PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X) Dy1 --O1 . 6.2 s.u. PLAT301_ALERT_3_G Main Residue Disorder ..............(Resd 1 ) 98% Note PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd 2 ) 100% Note PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd 3 ) 100% Note PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd 4 ) 100% Note PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd 5 ) 100% Note PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd 6 ) 100% Note PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd 7 ) 100% Note PLAT304_ALERT_4_G Non-Integer Number of Atoms in ..... (Resd 2 ) 7.56 Check PLAT304_ALERT_4_G Non-Integer Number of Atoms in ..... (Resd 3 ) 9.12 Check PLAT304_ALERT_4_G Non-Integer Number of Atoms in ..... (Resd 4 ) 7.44 Check PLAT304_ALERT_4_G Non-Integer Number of Atoms in ..... (Resd 5 ) 5.88 Check PLAT304_ALERT_4_G Non-Integer Number of Atoms in ..... (Resd 6 ) 4.13 Check PLAT304_ALERT_4_G Non-Integer Number of Atoms in ..... (Resd 7 ) 3.37 Check PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels .......... 2 Note PLAT789_ALERT_4_G Atoms with Negative _atom_site_disorder_group # 30 Check PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd. # 3 Note C4 H9 N O PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd. # 5 Note C4 H9 N O PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd. # 6 Note C4 H9 N O PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd. # 7 Note C4 H9 N O PLAT811_ALERT_5_G No ADDSYM Analysis: Too Many Excluded Atoms .... ! Info PLAT860_ALERT_3_G Number of Least-Squares Restraints ............. 1550 Note PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 510 Note PLAT933_ALERT_2_G Number of OMIT Records in Embedded .res File ... 1 Note PLAT950_ALERT_5_G Calculated (ThMax) and CIF-Reported Hmax Differ 3 Units PLAT978_ALERT_2_G Number C-C Bonds with Positive Residual Density. 6 Info
0 ALERT level A = Most likely a serious problem - resolve or explain 0 ALERT level B = A potentially serious problem, consider carefully 16 ALERT level C = Check. Ensure it is not caused by an omission or oversight 35 ALERT level G = General information/check it is not something unexpected 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 17 ALERT type 2 Indicator that the structure model may be wrong or deficient 7 ALERT type 3 Indicator that the structure quality may be low 24 ALERT type 4 Improvement, methodology, query or suggestion 3 ALERT type 5 Informative message, check

Computing details top

For both structures, data collection: APEX3 (Bruker, 2018); cell refinement: SAINT (Bruker, 2018); data reduction: SAINT (Bruker, 2018); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008a); program(s) used to refine structure: SHELXL2018/3 (Sheldrick, 2015), shelXle (Hübschle et al., 2011); molecular graphics: Mercury (Macrae et al., 2020); software used to prepare material for publication: publCIF (Westrip, 2010).

Tetra-µ-aqua-tetrakis{2-[azanidylene(oxido)methyl]phenolato}tetrakis(µ2-3-hydroxybenzoato)dysprosium(III)tetramanganese(III)sodium(I) N,N-dimethylformamide tetrasolvate (2) top
Crystal data top
[DyMn4Na(C7H5O3)4(C7H4NO2)4(H2O)4]·4C3H7NOF(000) = 1938
Mr = 1918.58Dx = 1.597 Mg m3
Monoclinic, PnMo Kα radiation, λ = 0.71073 Å
a = 14.3622 (11) ÅCell parameters from 9804 reflections
b = 16.5258 (11) Åθ = 2.8–34.6°
c = 16.8246 (12) ŵ = 1.64 mm1
β = 92.347 (3)°T = 150 K
V = 3989.9 (5) Å3Prism, green
Z = 20.30 × 0.20 × 0.19 mm
Data collection top
Bruker AXS D8 Quest CMOS
diffractometer
40158 independent reflections
Radiation source: sealed tube X-ray source29137 reflections with I > 2σ(I)
Triumph curved graphite crystal monochromatorRint = 0.084
ω and phi scansθmax = 28.3°, θmin = 2.9°
Absorption correction: multi-scan
(TWINABS; Sheldrick, 2012)
h = 1919
Tmin = 0.053, Tmax = 0.109k = 2222
40158 measured reflectionsl = 2222
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: mixed
R[F2 > 2σ(F2)] = 0.073H atoms treated by a mixture of independent and constrained refinement
wR(F2) = 0.219 w = 1/[σ2(Fo2) + (0.1018P)2 + 15.3803P]
where P = (Fo2 + 2Fc2)/3
S = 1.07(Δ/σ)max < 0.001
40158 reflectionsΔρmax = 1.86 e Å3
1433 parametersΔρmin = 1.83 e Å3
1908 restraintsAbsolute structure: Flack x determined using 5372 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons et al., 2013)
Primary atom site location: structure-invariant direct methodsAbsolute structure parameter: 0.025 (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.

Refinement. The crystal under investigation was found to be non-merohedrally twinned. The orientation matrices for the two components were identified using the program Cell_Now, with the two components being related by a 90 degree rotation around the real a-axis. The two components were integrated using Saint and corrected for absorption using twinabs, resulting in the following statistics:

20647 data (5279 unique) involve domain 1 only, mean I/sigma 37.1 19807 data (5143 unique) involve domain 2 only, mean I/sigma 9.5 63719 data (23583 unique) involve 2 domains, mean I/sigma 23.2 172 data (172 unique) involve 3 domains, mean I/sigma 29.5

The exact twin matrix identified by the integration program was found to be:

0.99975 -0.00605 -0.00410 0.04844 0.02512 0.98410 -0.05702 -1.01529 0.02202

The structure was solved using direct methods with only the non-overlapping reflections of component 1. The structure was refined using the hklf 5 routine with all reflections of component 1 (including the overlapping ones), resulting in a BASF value of 0.0818 (8).

The Rint value given is for all reflections and is based on agreement between observed single and composite intensities and those calculated from refined unique intensities and twin fractions (TWINABS (Sheldrick, 2012)).

Large sections of the main molecule are disordered, including two of the 4-hydroxybenzoate ligands, the Dy atom, manganese atom Mn1, one of the salicylhydroximate ligands, and part of another. The main difference between the major and minor moieties is the coordination mode of one of the 4-hydroxybenzoate anions. In the major moiety, all 4-hydroxybenzoate anions are coordinated to the Dy atom. In the minor moiety, O17B is detached from the Dy atom. Major moiety 4-hydroxybenzoate anion geometries were restrained to be similar to that of a not disordered 4-hydroxybenzoate. The geometry of the whole minor moiety was restrained to be similar to that of the major moiety. Some sections of the minor disordered salicylhydroximate ligands were restrained to be planar. Pairs of close to overlapping equivalent atoms of the major and minor moieties were constrained to have identical ADPs (C1 and C1B, N2 and N2B, O4 and O4B, O7 and O7B, C22 and C22B, Dy1 and Dy1B). Two solvate DMF molecules are disordered over different orientations. The major and minor disordered moieties were each restrained to have similar geometries. Uij components of ADPs for all disordered atoms closer to each other than 1.7 Angstrom were restrained to be similar. Subject to these conditions the occupancy ratio for the main molecule disorder refined to 0.849 (9) to 0.151 (9). The disorder of the two DMF moieties refined to 0.64 (3) to 0.36 (3) and 0.51 (2) to 0.49 (2).

Water H atom positions were refined and O-H and H···H distances were restrained to 0.84 (2) and 1.36 (2) Angstrom, respectively. Some water H atom positions were further restrained based on hydrogen bonding considerations, and were restrained to be at least 3.1 Angstrom from the next sodium ions.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Mn20.2835 (2)0.54730 (13)0.06110 (14)0.0270 (5)
Mn30.31469 (19)0.79391 (13)0.18204 (14)0.0229 (5)
Mn40.3714 (2)0.91325 (13)0.06191 (14)0.0241 (5)
Na10.4472 (5)0.7150 (4)0.0061 (4)0.0308 (13)
O30.2981 (10)0.4372 (7)0.0438 (7)0.045 (3)
O50.2923 (9)0.5445 (6)0.1758 (6)0.035 (3)
O60.3280 (8)0.7720 (7)0.2890 (6)0.033 (2)
O80.3581 (8)0.9052 (6)0.1857 (6)0.028 (2)
O90.4259 (8)1.0102 (6)0.0385 (6)0.032 (2)
O250.4984 (13)0.6609 (10)0.1204 (8)0.073 (5)
H25C0.5216900.6100500.1311640.110*
H25D0.5070050.6797230.1684350.110*
O260.4477 (10)0.5722 (8)0.0585 (8)0.047 (3)
H26C0.458 (16)0.560 (4)0.106 (4)0.070*
H26D0.461 (15)0.531 (3)0.031 (4)0.070*
O270.4763 (9)0.7604 (8)0.1437 (8)0.041 (3)
H27C0.473 (14)0.732 (6)0.187 (3)0.062*
H27D0.514 (12)0.799 (8)0.157 (4)0.062*
O280.5181 (8)0.8430 (7)0.0402 (7)0.037 (3)
H28C0.539 (12)0.882 (6)0.010 (4)0.055*
H28D0.555 (11)0.849 (5)0.082 (6)0.055*
N10.2942 (9)0.5681 (7)0.0536 (7)0.025 (3)
N30.3442 (8)0.8943 (7)0.0522 (7)0.021 (2)
C20.3108 (13)0.4324 (9)0.1012 (10)0.036 (4)
C30.3158 (14)0.3808 (11)0.1678 (11)0.045 (4)
H30.3215000.4046340.2191650.054*
C40.3131 (14)0.3007 (10)0.1630 (13)0.048 (5)
H40.3186590.2687510.2098940.057*
C50.3019 (15)0.2639 (11)0.0889 (13)0.050 (5)
H50.2983480.2066210.0851890.060*
C60.2960 (13)0.3110 (9)0.0199 (11)0.041 (4)
H60.2884180.2858580.0307550.049*
C70.3011 (13)0.3945 (9)0.0258 (10)0.036 (4)
C80.2950 (10)0.6170 (9)0.2053 (9)0.025 (3)
C90.3028 (11)0.6270 (10)0.2927 (9)0.031 (3)
C100.2919 (13)0.5583 (12)0.3392 (10)0.041 (4)
H100.2834750.5075650.3139510.050*
C110.2931 (16)0.5613 (14)0.4217 (11)0.057 (5)
H110.2898980.5129840.4523670.068*
C120.2989 (15)0.6353 (14)0.4581 (11)0.055 (5)
H120.2942880.6389690.5144570.067*
C130.3114 (14)0.7048 (12)0.4129 (9)0.043 (4)
H130.3190220.7554530.4385310.052*
C140.3130 (12)0.7010 (11)0.3293 (9)0.036 (4)
C150.3678 (10)0.9356 (8)0.1154 (9)0.024 (3)
C160.4047 (11)1.0180 (9)0.1058 (10)0.029 (3)
C170.4135 (12)1.0652 (10)0.1742 (12)0.040 (4)
H170.3967351.0434550.2250690.048*
C180.4466 (15)1.1437 (11)0.1674 (12)0.051 (5)
H180.4537491.1752570.2139230.062*
C190.4683 (17)1.1751 (12)0.0974 (13)0.058 (6)
H190.4891611.2296040.0943240.070*
C200.4617 (13)1.1311 (10)0.0281 (11)0.042 (4)
H200.4791561.1555890.0213460.051*
C210.4290 (11)1.0496 (9)0.0294 (10)0.033 (3)
Dy10.20229 (13)0.74838 (9)0.01112 (12)0.0316 (4)0.849 (9)
O10.3067 (10)0.6491 (7)0.0745 (7)0.026 (3)0.849 (9)
O20.3466 (11)0.5481 (7)0.1814 (8)0.035 (3)0.849 (9)
O40.2849 (9)0.6613 (8)0.0795 (7)0.022 (3)0.849 (9)
N20.2911 (19)0.6821 (12)0.1615 (10)0.025 (3)0.849 (9)
C10.3227 (16)0.5211 (11)0.1115 (10)0.035 (3)0.849 (9)
N40.3568 (11)0.7807 (8)0.1614 (8)0.020 (3)0.849 (9)
O70.3147 (10)0.8160 (9)0.0710 (8)0.024 (3)0.849 (9)
O100.3366 (8)0.8047 (7)0.0836 (7)0.018 (2)0.849 (9)
O110.4079 (13)0.9099 (9)0.1749 (7)0.025 (4)0.849 (9)
C220.3931 (13)0.8404 (10)0.2061 (10)0.026 (3)0.849 (9)
C230.4176 (12)0.8262 (10)0.2907 (9)0.025 (3)0.849 (9)
C240.4365 (16)0.8932 (12)0.3390 (10)0.029 (4)0.849 (9)
H240.4329460.9462830.3175360.035*0.849 (9)
C250.4608 (18)0.8812 (13)0.4194 (11)0.038 (4)0.849 (9)
H250.4727520.9268920.4525560.045*0.849 (9)
C260.4678 (16)0.8065 (13)0.4509 (12)0.039 (4)0.849 (9)
H260.4857720.8000580.5054690.047*0.849 (9)
C270.4487 (15)0.7389 (12)0.4041 (10)0.034 (4)0.849 (9)
H270.4535980.6864910.4271000.041*0.849 (9)
C280.4225 (14)0.7469 (10)0.3235 (9)0.031 (3)0.849 (9)
O120.4088 (12)0.6786 (8)0.2813 (7)0.037 (3)0.849 (9)
Mn10.3482 (3)0.6653 (2)0.1823 (2)0.0277 (9)0.849 (9)
O130.2110 (11)0.6665 (9)0.2286 (9)0.043 (3)0.849 (9)
O140.1442 (12)0.7440 (9)0.1332 (9)0.044 (3)0.849 (9)
C290.1409 (15)0.6966 (12)0.1932 (12)0.044 (4)0.849 (9)
C300.0464 (14)0.6781 (13)0.2227 (12)0.051 (4)0.849 (9)
C310.0398 (15)0.6421 (12)0.2982 (12)0.049 (4)0.849 (9)
H310.0943440.6281830.3290670.058*0.849 (9)
C320.0473 (14)0.6277 (13)0.3264 (13)0.050 (4)0.849 (9)
H320.0524850.6041360.3775660.060*0.849 (9)
C330.1284 (15)0.647 (2)0.2815 (14)0.052 (5)0.849 (9)
C340.1207 (16)0.6812 (15)0.2059 (14)0.058 (4)0.849 (9)
H340.1750240.6930900.1739600.069*0.849 (9)
C350.0328 (15)0.6978 (15)0.1778 (14)0.054 (4)0.849 (9)
H350.0274760.7229490.1274040.065*0.849 (9)
O150.2158 (12)0.6408 (10)0.3106 (11)0.063 (5)0.849 (9)
H15O0.2131720.6143490.3532460.095*0.849 (9)
Dy1B0.1734 (8)0.7497 (7)0.0004 (8)0.0316 (4)0.151 (9)
O1B0.272 (4)0.650 (2)0.075 (2)0.022 (9)0.151 (9)
O2B0.299 (6)0.553 (2)0.187 (3)0.030 (6)0.151 (9)
O4B0.262 (6)0.655 (4)0.079 (4)0.022 (3)0.151 (9)
N2B0.282 (11)0.669 (7)0.160 (5)0.025 (3)0.151 (9)
C1B0.300 (4)0.522 (2)0.116 (3)0.035 (3)0.151 (9)
N4B0.315 (5)0.783 (2)0.161 (3)0.022 (5)0.151 (9)
O7B0.297 (6)0.807 (5)0.076 (4)0.024 (3)0.151 (9)
O10B0.306 (4)0.804 (3)0.080 (3)0.020 (7)0.151 (9)
O11B0.388 (10)0.908 (5)0.175 (2)0.026 (7)0.151 (9)
C22B0.363 (7)0.838 (3)0.200 (3)0.026 (3)0.151 (9)
C23B0.390 (5)0.827 (3)0.286 (3)0.028 (5)0.151 (9)
C24B0.422 (8)0.895 (3)0.327 (4)0.032 (6)0.151 (9)
H24B0.4258250.9455950.2997770.038*0.151 (9)
C25B0.449 (9)0.890 (4)0.407 (4)0.035 (6)0.151 (9)
H25B0.4706310.9362080.4347530.042*0.151 (9)
C26B0.444 (8)0.816 (5)0.446 (3)0.036 (6)0.151 (9)
H26B0.4617230.8119410.5006800.043*0.151 (9)
C27B0.412 (6)0.748 (4)0.405 (3)0.034 (6)0.151 (9)
H27B0.4080090.6970620.4316300.041*0.151 (9)
C28B0.385 (4)0.753 (3)0.325 (3)0.031 (5)0.151 (9)
O12B0.355 (5)0.684 (3)0.288 (2)0.027 (6)0.151 (9)
Mn1B0.3022 (17)0.6696 (11)0.1860 (10)0.022 (3)0.151 (9)
O13B0.160 (3)0.676 (4)0.221 (3)0.046 (6)0.151 (9)
O14B0.106 (4)0.750 (4)0.117 (3)0.047 (8)0.151 (9)
C29B0.093 (3)0.704 (6)0.178 (4)0.047 (5)0.151 (9)
C30B0.005 (4)0.677 (7)0.185 (5)0.052 (6)0.151 (9)
C31B0.036 (4)0.647 (7)0.257 (5)0.052 (5)0.151 (9)
H31B0.0066840.6304460.2982380.063*0.151 (9)
C32B0.132 (5)0.641 (14)0.265 (6)0.053 (6)0.151 (9)
H32B0.1543610.6291960.3165360.064*0.151 (9)
C33B0.196 (4)0.651 (7)0.202 (5)0.055 (7)0.151 (9)
C34B0.164 (4)0.692 (8)0.136 (5)0.055 (7)0.151 (9)
H34B0.2076990.7072940.0942010.066*0.151 (9)
C35B0.071 (4)0.710 (7)0.130 (6)0.054 (7)0.151 (9)
H35B0.0516310.7449380.0884350.064*0.151 (9)
O15B0.290 (4)0.644 (6)0.211 (6)0.068 (15)0.151 (9)
H15B0.3182930.6771200.1811760.103*0.151 (9)
O160.1346 (10)0.5323 (9)0.0740 (8)0.041 (3)0.849 (9)
O170.1018 (12)0.6375 (8)0.0031 (8)0.045 (3)0.849 (9)
C360.0793 (16)0.5813 (15)0.0465 (14)0.049 (4)0.849 (9)
C370.0219 (16)0.5729 (15)0.0671 (16)0.063 (4)0.849 (9)
C380.0536 (19)0.5039 (17)0.108 (2)0.069 (5)0.849 (9)
H380.0129440.4616900.1226840.083*0.849 (9)
C390.1498 (19)0.5016 (18)0.125 (2)0.078 (5)0.849 (9)
H390.1755990.4558060.1521220.094*0.849 (9)
C400.2081 (19)0.5630 (18)0.104 (2)0.086 (6)0.849 (9)
C410.172 (2)0.6317 (18)0.067 (2)0.089 (6)0.849 (9)
H410.2123670.6761460.0572680.106*0.849 (9)
C420.0804 (19)0.6362 (17)0.0426 (19)0.079 (5)0.849 (9)
H420.0569170.6798740.0110340.095*0.849 (9)
O180.3015 (16)0.561 (2)0.121 (2)0.122 (8)0.849 (9)
H18O0.3114440.5645540.1706320.182*0.849 (9)
O16B0.135 (3)0.581 (5)0.074 (4)0.043 (6)0.151 (9)
O17B0.054 (6)0.606 (6)0.035 (4)0.065 (13)0.151 (9)
C36B0.060 (3)0.584 (8)0.038 (4)0.050 (6)0.151 (9)
C37B0.029 (3)0.571 (6)0.085 (5)0.065 (6)0.151 (9)
C38B0.051 (3)0.492 (6)0.107 (9)0.070 (6)0.151 (9)
H38B0.0048840.4514730.1044250.084*0.151 (9)
C39B0.142 (4)0.473 (5)0.132 (10)0.078 (7)0.151 (9)
H39B0.1577290.4194310.1466200.093*0.151 (9)
C40B0.210 (3)0.533 (5)0.135 (8)0.085 (7)0.151 (9)
C41B0.187 (4)0.612 (4)0.114 (8)0.084 (6)0.151 (9)
H41B0.2337270.6532080.1160840.101*0.151 (9)
C42B0.096 (5)0.631 (5)0.089 (7)0.077 (6)0.151 (9)
H42B0.0808820.6852510.0738880.092*0.151 (9)
O18B0.300 (3)0.516 (5)0.154 (9)0.095 (15)0.151 (9)
H18B0.3200780.5459310.1912010.142*0.151 (9)
O190.1728 (8)0.8272 (7)0.2033 (7)0.036 (3)
O200.1083 (8)0.7685 (7)0.0984 (7)0.042 (3)
C430.1037 (11)0.8116 (9)0.1622 (9)0.033 (4)
C440.0110 (7)0.8429 (9)0.1900 (7)0.032 (4)
C450.0012 (8)0.8741 (8)0.2664 (7)0.030 (3)
H450.0529750.8753700.2996640.036*
C460.0847 (8)0.9036 (8)0.2940 (7)0.030 (3)
H460.0919070.9246370.3464160.036*
C470.1601 (8)0.9022 (9)0.2450 (7)0.033 (3)
C480.1504 (8)0.8704 (11)0.1686 (7)0.040 (4)
H480.2024770.8682840.1355770.048*
C490.0642 (8)0.8419 (10)0.1410 (7)0.035 (4)
H490.0567120.8215830.0882730.043*
O210.2449 (8)0.9304 (8)0.2702 (8)0.047 (3)
H21O0.2381220.9676940.3034440.071*
O220.2392 (8)0.9745 (6)0.0926 (7)0.031 (2)
O230.1592 (8)0.8793 (6)0.0249 (7)0.036 (3)
C500.1623 (11)0.9423 (8)0.0681 (9)0.031 (3)
C510.0719 (9)0.9786 (9)0.0883 (9)0.028 (3)
C520.0658 (10)1.0561 (8)0.1207 (8)0.025 (3)
H520.1210921.0864940.1309620.030*
C530.0200 (10)1.0896 (9)0.1383 (9)0.030 (3)
H530.0231111.1423530.1604520.035*
C540.1002 (10)1.0455 (9)0.1232 (8)0.031 (3)
C550.0946 (11)0.9676 (10)0.0914 (10)0.040 (4)
H550.1500180.9371810.0819300.048*
C560.0104 (10)0.9343 (9)0.0737 (10)0.032 (4)
H560.0077910.8814760.0517590.039*
O240.1870 (8)1.0765 (8)0.1350 (7)0.042 (3)
H24O0.1826461.1262210.1449800.063*
O290.534 (3)0.5064 (18)0.072 (2)0.081 (10)0.64 (3)
C570.551 (3)0.467 (2)0.136 (2)0.079 (7)0.64 (3)
H570.5632210.4995960.1821110.095*0.64 (3)
N50.5544 (15)0.3896 (13)0.1484 (13)0.079 (5)0.64 (3)
C580.548 (4)0.341 (3)0.079 (3)0.100 (10)0.64 (3)
H58A0.5513540.2838570.0935640.151*0.64 (3)
H58B0.4892320.3520430.0495070.151*0.64 (3)
H58C0.6002800.3541580.0448970.151*0.64 (3)
C590.560 (3)0.353 (3)0.226 (2)0.078 (9)0.64 (3)
H59A0.5915400.3006130.2230100.117*0.64 (3)
H59B0.4967070.3447810.2446520.117*0.64 (3)
H59C0.5946820.3884220.2631370.117*0.64 (3)
O29B0.558 (7)0.506 (3)0.075 (5)0.083 (13)0.36 (3)
C57B0.544 (5)0.430 (3)0.082 (2)0.077 (7)0.36 (3)
H57B0.5250020.4008310.0352920.093*0.36 (3)
N5B0.5544 (15)0.3896 (13)0.1484 (13)0.079 (5)0.36 (3)
C58B0.550 (5)0.437 (4)0.219 (3)0.085 (12)0.36 (3)
H58D0.5589300.4012300.2655230.127*0.36 (3)
H58E0.5999500.4774260.2198190.127*0.36 (3)
H58F0.4897160.4634690.2203810.127*0.36 (3)
C59B0.564 (6)0.305 (2)0.157 (4)0.091 (12)0.36 (3)
H59D0.5647640.2797210.1041870.136*0.36 (3)
H59E0.5119960.2834170.1860610.136*0.36 (3)
H59F0.6229150.2927770.1863640.136*0.36 (3)
O300.5200 (10)0.6114 (9)0.2014 (9)0.059 (4)
C600.5257 (15)0.5688 (14)0.2619 (15)0.059 (6)
H600.5128420.5127760.2561710.070*
N60.5476 (11)0.5933 (11)0.3324 (10)0.049 (4)
C610.5632 (18)0.6748 (15)0.3471 (16)0.071 (7)
H61A0.5515640.7062760.2991620.085*
H61B0.5210150.6930880.3907890.085*
H61C0.6278740.6826280.3618520.085*
C620.544 (2)0.535 (2)0.3995 (18)0.094 (9)
H62A0.4936020.5496490.4374760.141*
H62B0.5337040.4802790.3791980.141*
H62C0.6037210.5362980.4262820.141*
O310.5907 (9)0.8921 (8)0.1024 (8)0.049 (3)
C630.6086 (12)0.9537 (12)0.1448 (12)0.050 (5)
H630.5855490.9523410.1984970.060*
N70.6549 (12)1.0184 (11)0.1227 (11)0.064 (5)
C640.690 (2)1.025 (2)0.0426 (18)0.115 (14)
H64A0.6722930.9761600.0131180.172*
H64B0.6630441.0725590.0178710.172*
H64C0.7577411.0294810.0416430.172*
C650.6753 (16)1.0815 (13)0.1768 (16)0.069 (7)
H65A0.6623791.0628230.2314070.104*
H65B0.7411361.0964590.1699710.104*
H65C0.6363201.1286480.1661890.104*
O320.6075 (19)0.7910 (17)0.1735 (14)0.050 (7)0.51 (2)
C660.633 (3)0.799 (2)0.248 (2)0.058 (6)0.51 (2)
H660.6329760.7511060.2795960.070*0.51 (2)
N80.660 (3)0.867 (2)0.2832 (19)0.059 (6)0.51 (2)
C670.664 (4)0.937 (3)0.239 (3)0.069 (9)0.51 (2)
H67A0.7284620.9574850.2406660.103*0.51 (2)
H67B0.6228840.9778600.2601720.103*0.51 (2)
H67C0.6448840.9253930.1832260.103*0.51 (2)
C680.692 (4)0.859 (3)0.365 (2)0.075 (11)0.51 (2)
H68A0.7589260.8483500.3672870.112*0.51 (2)
H68B0.6591830.8135190.3890900.112*0.51 (2)
H68C0.6786730.9087940.3934180.112*0.51 (2)
O32B0.637 (3)0.847 (2)0.173 (2)0.076 (8)0.49 (2)
C66B0.640 (4)0.911 (3)0.219 (2)0.063 (7)0.49 (2)
H66B0.6235160.9622440.1959810.076*0.49 (2)
N8B0.664 (3)0.907 (2)0.294 (2)0.058 (6)0.49 (2)
C67B0.677 (4)0.829 (2)0.328 (3)0.067 (10)0.49 (2)
H67D0.7332640.8040460.3071320.100*0.49 (2)
H67E0.6231480.7947130.3152170.100*0.49 (2)
H67F0.6854590.8339730.3862130.100*0.49 (2)
C68B0.661 (3)0.976 (2)0.344 (2)0.051 (9)0.49 (2)
H68D0.6588891.0254450.3113700.076*0.49 (2)
H68E0.7167030.9774960.3797070.076*0.49 (2)
H68F0.6052510.9741110.3759190.076*0.49 (2)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Mn20.0437 (14)0.0177 (10)0.0200 (10)0.0027 (10)0.0047 (9)0.0002 (8)
Mn30.0299 (11)0.0232 (11)0.0161 (10)0.0002 (9)0.0046 (8)0.0032 (8)
Mn40.0341 (12)0.0179 (10)0.0206 (10)0.0012 (9)0.0034 (9)0.0003 (8)
Na10.042 (3)0.023 (3)0.027 (3)0.003 (3)0.008 (3)0.004 (2)
O30.078 (9)0.023 (5)0.034 (6)0.002 (6)0.006 (6)0.002 (5)
O50.061 (8)0.017 (5)0.027 (5)0.004 (5)0.008 (5)0.006 (4)
O60.038 (6)0.043 (6)0.020 (5)0.011 (5)0.006 (4)0.006 (5)
O80.035 (6)0.027 (5)0.021 (5)0.003 (4)0.005 (4)0.005 (4)
O90.044 (6)0.022 (5)0.031 (6)0.009 (5)0.003 (5)0.000 (4)
O250.113 (13)0.061 (10)0.045 (8)0.043 (9)0.013 (8)0.011 (7)
O260.059 (8)0.046 (7)0.036 (7)0.022 (6)0.006 (6)0.003 (6)
O270.034 (6)0.044 (7)0.046 (7)0.000 (5)0.008 (5)0.008 (6)
O280.041 (7)0.038 (6)0.032 (6)0.004 (5)0.001 (5)0.000 (5)
N10.037 (7)0.014 (5)0.025 (6)0.001 (5)0.005 (5)0.000 (5)
N30.026 (6)0.012 (5)0.024 (6)0.005 (5)0.001 (5)0.000 (4)
C20.052 (10)0.024 (8)0.030 (8)0.005 (7)0.004 (7)0.001 (6)
C30.068 (12)0.037 (9)0.029 (8)0.002 (9)0.008 (8)0.011 (7)
C40.058 (11)0.028 (8)0.057 (12)0.002 (8)0.004 (9)0.019 (8)
C50.060 (12)0.033 (9)0.057 (12)0.009 (8)0.014 (10)0.009 (8)
C60.058 (11)0.019 (7)0.046 (10)0.001 (7)0.015 (8)0.004 (7)
C70.050 (10)0.020 (7)0.037 (9)0.002 (7)0.008 (7)0.003 (6)
C80.024 (7)0.029 (7)0.024 (6)0.002 (6)0.002 (5)0.004 (5)
C90.028 (8)0.038 (8)0.028 (7)0.002 (7)0.011 (6)0.005 (7)
C100.048 (10)0.045 (10)0.032 (9)0.006 (8)0.008 (8)0.003 (7)
C110.067 (14)0.071 (14)0.033 (10)0.014 (11)0.016 (9)0.021 (10)
C120.060 (13)0.083 (15)0.024 (8)0.011 (11)0.006 (8)0.009 (9)
C130.057 (11)0.056 (11)0.017 (7)0.012 (9)0.010 (7)0.006 (7)
C140.035 (9)0.054 (10)0.018 (7)0.011 (8)0.004 (6)0.006 (7)
C150.025 (7)0.018 (6)0.028 (7)0.003 (5)0.004 (6)0.007 (6)
C160.026 (8)0.029 (8)0.034 (8)0.002 (6)0.005 (6)0.002 (6)
C170.039 (9)0.022 (8)0.060 (12)0.004 (7)0.009 (8)0.006 (7)
C180.065 (13)0.039 (10)0.050 (11)0.018 (9)0.007 (9)0.026 (9)
C190.085 (15)0.031 (9)0.060 (13)0.013 (10)0.032 (12)0.010 (9)
C200.052 (11)0.027 (8)0.048 (10)0.009 (7)0.014 (8)0.004 (7)
C210.028 (8)0.028 (8)0.045 (9)0.000 (6)0.017 (7)0.003 (7)
Dy10.0381 (12)0.0309 (4)0.0258 (6)0.0046 (7)0.0024 (7)0.0003 (4)
O10.042 (8)0.019 (5)0.016 (5)0.005 (5)0.002 (5)0.001 (4)
O20.052 (7)0.028 (6)0.024 (5)0.002 (6)0.003 (6)0.008 (5)
O40.037 (7)0.021 (5)0.010 (4)0.009 (5)0.006 (4)0.007 (4)
N20.030 (6)0.026 (6)0.020 (5)0.017 (5)0.006 (4)0.007 (4)
C10.054 (9)0.030 (6)0.022 (6)0.001 (7)0.001 (6)0.001 (5)
N40.031 (6)0.015 (5)0.016 (5)0.001 (5)0.004 (5)0.000 (4)
O70.045 (8)0.014 (5)0.014 (5)0.005 (5)0.000 (5)0.003 (4)
O100.021 (6)0.017 (5)0.015 (5)0.001 (5)0.006 (4)0.007 (4)
O110.032 (10)0.021 (5)0.022 (5)0.001 (5)0.002 (5)0.004 (4)
C220.036 (7)0.022 (5)0.022 (5)0.005 (5)0.010 (5)0.003 (4)
C230.032 (8)0.029 (6)0.013 (6)0.001 (6)0.007 (5)0.001 (5)
C240.036 (9)0.041 (7)0.012 (7)0.003 (7)0.000 (6)0.005 (6)
C250.042 (10)0.054 (8)0.018 (7)0.004 (8)0.000 (7)0.007 (7)
C260.047 (10)0.050 (8)0.021 (7)0.009 (8)0.005 (7)0.006 (7)
C270.044 (9)0.042 (8)0.016 (6)0.001 (7)0.004 (6)0.006 (6)
C280.040 (8)0.036 (7)0.016 (6)0.001 (7)0.000 (6)0.004 (5)
O120.059 (8)0.030 (6)0.021 (6)0.002 (6)0.010 (6)0.001 (5)
Mn10.044 (2)0.0216 (14)0.0174 (13)0.0003 (16)0.0023 (16)0.0004 (10)
O130.056 (8)0.035 (6)0.040 (7)0.008 (6)0.021 (6)0.007 (6)
O140.051 (8)0.037 (7)0.046 (7)0.004 (7)0.015 (6)0.001 (6)
C290.069 (9)0.022 (7)0.043 (8)0.003 (8)0.024 (8)0.005 (7)
C300.063 (8)0.036 (7)0.055 (8)0.003 (7)0.020 (7)0.007 (7)
C310.063 (10)0.028 (8)0.057 (10)0.015 (8)0.030 (8)0.003 (8)
C320.063 (9)0.034 (8)0.055 (9)0.013 (8)0.025 (8)0.004 (8)
C330.062 (9)0.035 (9)0.060 (9)0.007 (8)0.024 (8)0.008 (9)
C340.068 (9)0.046 (8)0.061 (9)0.005 (8)0.022 (8)0.006 (8)
C350.063 (9)0.046 (8)0.056 (9)0.008 (8)0.025 (8)0.001 (8)
O150.071 (10)0.051 (9)0.071 (10)0.004 (8)0.026 (9)0.014 (8)
Dy1B0.0381 (12)0.0309 (4)0.0258 (6)0.0046 (7)0.0024 (7)0.0003 (4)
O1B0.034 (17)0.019 (14)0.013 (14)0.002 (15)0.005 (15)0.000 (13)
O2B0.048 (11)0.025 (10)0.018 (10)0.003 (10)0.001 (10)0.005 (10)
O4B0.037 (7)0.021 (5)0.010 (4)0.009 (5)0.006 (4)0.007 (4)
N2B0.030 (6)0.026 (6)0.020 (5)0.017 (5)0.006 (4)0.007 (4)
C1B0.054 (9)0.030 (6)0.022 (6)0.001 (7)0.001 (6)0.001 (5)
N4B0.032 (10)0.016 (9)0.019 (9)0.002 (10)0.001 (10)0.004 (9)
O7B0.045 (8)0.014 (5)0.014 (5)0.005 (5)0.000 (5)0.003 (4)
O10B0.026 (14)0.017 (12)0.017 (12)0.002 (13)0.001 (13)0.001 (12)
O11B0.033 (15)0.022 (12)0.023 (12)0.002 (12)0.014 (12)0.001 (12)
C22B0.036 (7)0.022 (5)0.022 (5)0.005 (5)0.010 (5)0.003 (4)
C23B0.038 (10)0.032 (9)0.016 (9)0.000 (9)0.004 (9)0.001 (9)
C24B0.038 (12)0.042 (11)0.016 (11)0.000 (11)0.003 (10)0.001 (10)
C25B0.041 (12)0.047 (11)0.017 (11)0.004 (11)0.001 (11)0.003 (10)
C26B0.042 (12)0.047 (11)0.018 (10)0.003 (11)0.004 (11)0.002 (10)
C27B0.044 (12)0.042 (11)0.016 (10)0.002 (11)0.003 (11)0.004 (10)
C28B0.043 (10)0.035 (9)0.016 (9)0.001 (9)0.001 (9)0.003 (9)
O12B0.040 (11)0.027 (10)0.014 (10)0.001 (10)0.001 (10)0.002 (9)
Mn1B0.037 (8)0.015 (6)0.015 (6)0.000 (7)0.003 (7)0.005 (5)
O13B0.060 (11)0.032 (11)0.047 (11)0.000 (11)0.017 (11)0.009 (10)
O14B0.060 (15)0.026 (13)0.055 (14)0.003 (14)0.017 (14)0.002 (13)
C29B0.059 (10)0.032 (9)0.050 (9)0.003 (9)0.018 (9)0.003 (9)
C30B0.063 (11)0.039 (11)0.055 (11)0.006 (10)0.021 (10)0.002 (10)
C31B0.063 (9)0.038 (9)0.057 (9)0.008 (9)0.024 (9)0.002 (9)
C32B0.064 (11)0.038 (11)0.060 (11)0.007 (11)0.024 (11)0.006 (11)
C33B0.066 (12)0.040 (12)0.061 (12)0.004 (12)0.023 (12)0.009 (12)
C34B0.064 (13)0.043 (13)0.058 (13)0.008 (13)0.022 (13)0.005 (13)
C35B0.063 (13)0.043 (13)0.056 (13)0.008 (13)0.021 (13)0.007 (13)
O15B0.09 (3)0.04 (3)0.07 (3)0.00 (3)0.03 (3)0.02 (3)
O160.060 (8)0.035 (7)0.030 (6)0.010 (6)0.011 (6)0.006 (6)
O170.069 (9)0.034 (7)0.034 (7)0.007 (6)0.017 (6)0.004 (6)
C360.082 (9)0.028 (7)0.037 (8)0.002 (8)0.005 (8)0.009 (7)
C370.089 (9)0.048 (8)0.053 (9)0.003 (8)0.016 (8)0.009 (8)
C380.095 (11)0.058 (10)0.055 (9)0.001 (9)0.014 (9)0.011 (9)
C390.099 (11)0.076 (11)0.061 (10)0.004 (10)0.015 (10)0.014 (10)
C400.103 (11)0.077 (11)0.077 (11)0.003 (10)0.005 (10)0.013 (10)
C410.104 (12)0.075 (12)0.088 (12)0.012 (11)0.010 (11)0.004 (11)
C420.101 (11)0.063 (10)0.074 (11)0.008 (10)0.010 (10)0.008 (10)
O180.101 (15)0.143 (19)0.119 (18)0.014 (15)0.013 (14)0.021 (15)
O16B0.069 (12)0.030 (12)0.032 (12)0.004 (12)0.010 (11)0.008 (12)
O17B0.09 (3)0.05 (2)0.05 (2)0.01 (2)0.01 (2)0.01 (2)
C36B0.078 (11)0.035 (10)0.038 (10)0.004 (10)0.011 (10)0.009 (9)
C37B0.091 (10)0.051 (10)0.055 (10)0.002 (10)0.011 (10)0.009 (10)
C38B0.095 (12)0.060 (12)0.057 (12)0.001 (12)0.014 (11)0.012 (12)
C39B0.100 (13)0.071 (13)0.063 (12)0.001 (12)0.011 (12)0.013 (12)
C40B0.103 (13)0.080 (14)0.072 (13)0.004 (13)0.010 (13)0.014 (13)
C41B0.102 (12)0.076 (12)0.075 (12)0.006 (11)0.009 (11)0.010 (11)
C42B0.098 (12)0.065 (11)0.069 (12)0.007 (11)0.011 (11)0.009 (11)
O18B0.10 (3)0.09 (3)0.09 (3)0.01 (3)0.00 (3)0.00 (3)
O190.027 (6)0.033 (6)0.049 (7)0.000 (5)0.007 (5)0.003 (5)
O200.037 (6)0.046 (7)0.044 (7)0.003 (5)0.008 (5)0.008 (6)
C430.043 (10)0.025 (8)0.032 (8)0.004 (7)0.003 (7)0.006 (6)
C440.016 (7)0.034 (8)0.045 (10)0.001 (6)0.002 (7)0.005 (7)
C450.031 (8)0.016 (6)0.043 (9)0.003 (6)0.003 (7)0.003 (6)
C460.048 (10)0.017 (6)0.024 (7)0.003 (6)0.005 (7)0.001 (5)
C470.031 (8)0.028 (8)0.042 (9)0.002 (6)0.006 (7)0.003 (7)
C480.028 (8)0.055 (11)0.038 (9)0.007 (8)0.006 (7)0.001 (8)
C490.034 (9)0.050 (10)0.022 (7)0.002 (7)0.003 (6)0.005 (7)
O210.038 (7)0.053 (8)0.051 (8)0.006 (6)0.000 (6)0.021 (6)
O220.038 (6)0.023 (5)0.031 (6)0.008 (5)0.004 (5)0.003 (4)
O230.039 (6)0.023 (5)0.045 (7)0.009 (5)0.001 (5)0.013 (5)
C500.050 (10)0.020 (7)0.020 (7)0.002 (7)0.009 (7)0.005 (6)
C510.029 (8)0.030 (8)0.025 (7)0.001 (6)0.003 (6)0.002 (6)
C520.031 (8)0.022 (7)0.022 (7)0.005 (6)0.004 (6)0.001 (5)
C530.039 (9)0.026 (7)0.023 (7)0.005 (7)0.004 (6)0.000 (6)
C540.033 (8)0.038 (8)0.021 (7)0.008 (7)0.010 (6)0.001 (6)
C550.033 (9)0.052 (11)0.035 (9)0.006 (8)0.004 (7)0.013 (8)
C560.040 (9)0.025 (8)0.031 (8)0.004 (7)0.003 (7)0.009 (6)
O240.037 (6)0.057 (8)0.033 (6)0.007 (6)0.001 (5)0.019 (6)
O290.067 (19)0.091 (15)0.083 (15)0.041 (12)0.006 (14)0.041 (13)
C570.071 (11)0.082 (11)0.085 (11)0.016 (10)0.004 (10)0.027 (10)
N50.070 (8)0.081 (8)0.087 (8)0.014 (7)0.001 (7)0.029 (7)
C580.086 (18)0.105 (19)0.109 (19)0.010 (17)0.002 (17)0.010 (17)
C590.072 (16)0.076 (17)0.086 (17)0.001 (15)0.003 (15)0.032 (15)
O29B0.08 (2)0.09 (2)0.09 (2)0.023 (18)0.001 (18)0.046 (18)
C57B0.072 (12)0.077 (12)0.084 (12)0.012 (11)0.000 (11)0.028 (11)
N5B0.070 (8)0.081 (8)0.087 (8)0.014 (7)0.001 (7)0.029 (7)
C58B0.069 (19)0.09 (2)0.09 (2)0.013 (18)0.003 (18)0.018 (19)
C59B0.08 (2)0.09 (2)0.11 (2)0.018 (19)0.002 (19)0.030 (19)
O300.067 (10)0.063 (9)0.047 (8)0.015 (7)0.006 (7)0.010 (7)
C600.048 (12)0.053 (12)0.076 (16)0.005 (9)0.011 (11)0.008 (12)
N60.041 (9)0.057 (10)0.049 (9)0.016 (7)0.010 (7)0.001 (8)
C610.071 (15)0.062 (14)0.081 (17)0.001 (11)0.028 (13)0.017 (13)
C620.11 (2)0.10 (2)0.078 (19)0.032 (18)0.035 (17)0.004 (17)
O310.039 (7)0.062 (9)0.048 (7)0.003 (6)0.006 (6)0.008 (7)
C630.032 (9)0.065 (13)0.054 (11)0.001 (9)0.012 (8)0.008 (10)
N70.045 (10)0.077 (13)0.070 (12)0.021 (9)0.007 (9)0.013 (11)
C640.069 (19)0.14 (3)0.13 (3)0.002 (18)0.033 (19)0.07 (3)
C650.050 (12)0.053 (13)0.11 (2)0.009 (10)0.029 (13)0.007 (13)
O320.055 (15)0.048 (15)0.045 (13)0.002 (12)0.021 (11)0.011 (12)
C660.047 (12)0.067 (15)0.060 (13)0.003 (12)0.012 (11)0.001 (12)
N80.048 (11)0.071 (15)0.055 (13)0.000 (13)0.015 (10)0.002 (12)
C670.056 (18)0.070 (19)0.078 (19)0.007 (16)0.018 (16)0.000 (17)
C680.07 (2)0.09 (2)0.06 (2)0.01 (2)0.014 (19)0.00 (2)
O32B0.072 (16)0.085 (18)0.069 (16)0.013 (15)0.019 (14)0.001 (15)
C66B0.053 (13)0.070 (16)0.064 (14)0.003 (14)0.016 (12)0.002 (13)
N8B0.043 (11)0.068 (15)0.062 (13)0.005 (13)0.013 (11)0.003 (13)
C67B0.067 (19)0.06 (2)0.07 (2)0.005 (18)0.011 (19)0.000 (18)
C68B0.026 (16)0.048 (18)0.08 (2)0.007 (14)0.011 (16)0.024 (17)
Geometric parameters (Å, º) top
Mn2—O4B1.83 (7)C22B—C23B1.49 (4)
Mn2—O31.854 (12)C23B—C24B1.3900
Mn2—O41.910 (14)C23B—C28B1.3900
Mn2—O51.939 (11)C24B—C25B1.3900
Mn2—N11.960 (13)C24B—H24B0.9500
Mn2—O162.154 (15)C25B—C26B1.3900
Mn2—O16B2.20 (4)C25B—H25B0.9500
Mn2—O262.393 (15)C26B—C27B1.3900
Mn2—Na13.726 (6)C26B—H26B0.9500
Mn3—O7B1.83 (6)C27B—C28B1.3900
Mn3—O61.853 (11)C27B—H27B0.9500
Mn3—O71.904 (13)C28B—O12B1.36 (4)
Mn3—N21.91 (2)O12B—Mn1B1.86 (3)
Mn3—O81.944 (10)Mn1B—O13B2.15 (4)
Mn3—O192.127 (11)O13B—C29B1.26 (3)
Mn3—N2B2.15 (11)O14B—C29B1.29 (3)
Mn3—O272.447 (13)C29B—C30B1.49 (3)
Mn3—Na13.691 (6)C30B—C31B1.40 (3)
Mn4—O91.833 (10)C30B—C35B1.41 (3)
Mn4—O101.901 (12)C31B—C32B1.39 (3)
Mn4—O11B1.90 (4)C31B—H31B0.9500
Mn4—O111.952 (12)C32B—C33B1.39 (3)
Mn4—N31.969 (12)C32B—H32B0.9500
Mn4—O10B2.07 (4)C33B—O15B1.37 (3)
Mn4—O222.230 (11)C33B—C34B1.40 (3)
Mn4—O282.446 (12)C34B—C35B1.38 (3)
Mn4—C22B2.64 (5)C34B—H34B0.9500
Mn4—Na13.651 (6)C35B—H35B0.9500
Na1—O252.396 (14)O15B—H15B0.8400
Na1—O282.460 (13)O16—C361.24 (2)
Na1—O272.486 (15)O17—C361.28 (2)
Na1—O262.519 (15)C36—C371.49 (3)
Na1—O102.682 (14)C37—C381.40 (3)
Na1—O12.704 (15)C37—C421.41 (3)
Na1—O72.725 (18)C38—C391.40 (3)
Na1—O42.740 (15)C38—H380.9500
Na1—O7B2.85 (10)C39—C401.37 (3)
Na1—O10B2.93 (7)C39—H390.9500
Na1—Dy13.583 (7)C40—O181.36 (3)
Na1—Mn13.621 (7)C40—C411.39 (3)
O3—C71.37 (2)C41—C421.37 (3)
O5—C81.299 (18)C41—H410.9500
O6—C141.37 (2)C42—H420.9500
O8—C151.287 (18)O18—H18O0.8400
O9—C211.317 (19)O16B—C36B1.26 (2)
O25—Mn12.435 (19)O17B—C36B1.29 (2)
O25—H25C0.9200C36B—C37B1.488 (19)
O25—H25D0.8696C37B—C38B1.3900
O26—H26C0.85 (4)C37B—C42B1.3900
O26—H26D0.84 (4)C38B—C39B1.3900
O27—H27C0.87 (4)C38B—H38B0.9500
O27—H27D0.87 (4)C39B—C40B1.3900
O28—H28C0.88 (4)C39B—H39B0.9500
O28—H28D0.88 (4)C40B—O18B1.355 (17)
N1—C1B1.30 (4)C40B—C41B1.3900
N1—C11.30 (2)C41B—C42B1.3900
N1—O11.394 (16)C41B—H41B0.9500
N1—O1B1.45 (4)C42B—H42B0.9500
N3—C151.319 (18)O18B—H18B0.8400
N3—O71.395 (17)O19—C431.258 (17)
N3—O7B1.63 (8)O20—C431.288 (18)
C2—C31.41 (2)C43—C441.485 (18)
C2—C71.42 (2)C44—C491.385 (9)
C2—C11.48 (2)C44—C451.387 (9)
C2—C1B1.51 (4)C45—C461.388 (9)
C3—C41.33 (2)C45—H450.9500
C3—H30.9500C46—C471.387 (9)
C4—C51.39 (3)C46—H460.9500
C4—H40.9500C47—O211.356 (15)
C5—C61.40 (3)C47—C481.390 (9)
C5—H50.9500C48—C491.388 (9)
C6—C71.39 (2)C48—H480.9500
C6—H60.9500C49—H490.9500
C8—N2B1.18 (8)O21—H21O0.8400
C8—N21.31 (2)O22—C501.280 (18)
C8—C91.49 (2)O23—C501.268 (16)
C9—C141.38 (2)C50—C511.482 (19)
C9—C101.38 (2)C51—C521.395 (18)
C10—C111.39 (2)C51—C561.402 (19)
C10—H100.9500C52—C531.393 (18)
C11—C121.37 (3)C52—H520.9500
C11—H110.9500C53—C541.38 (2)
C12—C131.38 (3)C53—H530.9500
C12—H120.9500C54—O241.370 (17)
C13—C141.41 (2)C54—C551.40 (2)
C13—H130.9500C55—C561.37 (2)
C15—C161.47 (2)C55—H550.9500
C16—C171.40 (2)C56—H560.9500
C16—C211.42 (2)O24—H24O0.8400
C17—C181.39 (2)O29—C571.28 (3)
C17—H170.9500C57—N51.30 (3)
C18—C191.31 (3)C57—H570.9500
C18—H180.9500N5—C581.42 (3)
C19—C201.38 (3)N5—C591.44 (3)
C19—H190.9500C58—H58A0.9800
C20—C211.43 (2)C58—H58B0.9800
C20—H200.9500C58—H58C0.9800
Dy1—O142.250 (14)C59—H59A0.9800
Dy1—O172.332 (14)C59—H59B0.9800
Dy1—O102.425 (12)C59—H59C0.9800
Dy1—O72.438 (11)O29B—C57B1.28 (3)
Dy1—O12.439 (12)C57B—N5B1.31 (3)
Dy1—O42.440 (10)C57B—H57B0.9500
O1—Mn11.906 (12)N5B—C59B1.41 (3)
O2—C11.29 (2)N5B—C58B1.42 (3)
O2—Mn11.938 (12)C58B—H58D0.9800
O4—N21.427 (17)C58B—H58E0.9800
N4—C221.33 (2)C58B—H58F0.9800
N4—O101.387 (16)C59B—H59D0.9800
N4—Mn11.944 (13)C59B—H59E0.9800
O11—C221.285 (19)C59B—H59F0.9800
C22—C231.47 (2)O30—C601.24 (3)
C23—C241.39 (2)C60—N61.30 (3)
C23—C281.42 (2)C60—H600.9500
C24—C251.40 (2)N6—C611.39 (3)
C24—H240.9500N6—C621.48 (3)
C25—C261.35 (2)C61—H61A0.9800
C25—H250.9500C61—H61B0.9800
C26—C271.39 (2)C61—H61C0.9800
C26—H260.9500C62—H62A0.9800
C27—C281.40 (2)C62—H62B0.9800
C27—H270.9500C62—H62C0.9800
C28—O121.34 (2)O31—C631.27 (2)
O12—Mn11.859 (13)C63—N71.30 (2)
Mn1—O132.147 (16)C63—H630.9500
O13—C291.25 (2)N7—C641.42 (3)
O14—C291.28 (2)N7—C651.42 (2)
C29—C301.49 (2)C64—H64A0.9800
C30—C351.38 (3)C64—H64B0.9800
C30—C311.41 (2)C64—H64C0.9800
C31—C321.38 (2)C65—H65A0.9800
C31—H310.9500C65—H65B0.9800
C32—C331.40 (3)C65—H65C0.9800
C32—H320.9500O32—C661.29 (3)
C33—O151.37 (2)C66—N81.33 (3)
C33—C341.40 (3)C66—H660.9500
C34—C351.39 (2)N8—C671.39 (4)
C34—H340.9500N8—C681.43 (3)
C35—H350.9500C67—H67A0.9800
O15—H15O0.8400C67—H67B0.9800
Dy1B—O201.900 (18)C67—H67C0.9800
Dy1B—O232.193 (15)C68—H68A0.9800
Dy1B—O14B2.23 (3)C68—H68B0.9800
Dy1B—O7B2.43 (4)C68—H68C0.9800
Dy1B—O4B2.45 (4)O32B—C66B1.31 (4)
Dy1B—O10B2.45 (4)C66B—N8B1.30 (3)
Dy1B—O1B2.48 (3)C66B—H66B0.9500
O1B—Mn1B1.92 (3)N8B—C67B1.42 (4)
O2B—C1B1.30 (4)N8B—C68B1.43 (3)
O2B—Mn1B1.93 (3)C67B—H67D0.9800
O4B—N2B1.43 (4)C67B—H67E0.9800
N4B—C22B1.31 (4)C67B—H67F0.9800
N4B—O10B1.40 (4)C68B—H68D0.9800
N4B—Mn1B1.94 (3)C68B—H68E0.9800
O11B—C22B1.28 (4)C68B—H68F0.9800
O4B—Mn2—O3177 (3)O12—Mn1—Na1124.8 (5)
O3—Mn2—O4172.9 (6)O1—Mn1—Na146.9 (4)
O4B—Mn2—O583.0 (17)O2—Mn1—Na1102.9 (4)
O3—Mn2—O597.0 (5)N4—Mn1—Na165.7 (4)
O4—Mn2—O582.0 (5)O13—Mn1—Na1135.6 (5)
O4B—Mn2—N189.8 (18)O25—Mn1—Na141.0 (3)
O3—Mn2—N190.8 (5)C29—O13—Mn1124.3 (12)
O4—Mn2—N189.2 (5)C29—O14—Dy1140.1 (13)
O5—Mn2—N1168.0 (5)O13—C29—O14124.2 (18)
O3—Mn2—O1690.5 (6)O13—C29—C30119.0 (17)
O4—Mn2—O1696.5 (6)O14—C29—C30116.8 (19)
O5—Mn2—O1690.1 (5)C35—C30—C31120.6 (18)
N1—Mn2—O1699.0 (5)C35—C30—C29120.7 (18)
O4B—Mn2—O16B65 (3)C31—C30—C29118.7 (18)
O3—Mn2—O16B111 (2)C32—C31—C30119 (2)
O5—Mn2—O16B90.8 (18)C32—C31—H31120.7
N1—Mn2—O16B95.0 (19)C30—C31—H31120.7
O4B—Mn2—O2690 (3)C31—C32—C33121.5 (19)
O3—Mn2—O2693.5 (5)C31—C32—H32119.2
O4—Mn2—O2679.4 (5)C33—C32—H32119.2
O5—Mn2—O2685.3 (5)O15—C33—C32123.0 (19)
N1—Mn2—O2685.1 (5)O15—C33—C34118 (2)
O16—Mn2—O26174.2 (5)C32—C33—C34119.1 (19)
O16B—Mn2—O26155 (2)C35—C34—C33120 (2)
O4B—Mn2—Na155 (3)C35—C34—H34120.2
O3—Mn2—Na1128.7 (5)C33—C34—H34120.2
O4—Mn2—Na145.3 (4)C30—C35—C34120 (2)
O5—Mn2—Na1101.5 (3)C30—C35—H35119.8
N1—Mn2—Na166.5 (4)C34—C35—H35119.8
O16—Mn2—Na1136.4 (4)C33—O15—H15O109.5
O16B—Mn2—Na1116 (2)O20—Dy1B—O2387.6 (7)
O26—Mn2—Na142.0 (3)O20—Dy1B—O14B123.8 (19)
O7B—Mn3—O6175 (2)O23—Dy1B—O14B77.7 (18)
O6—Mn3—O7174.1 (6)O20—Dy1B—O7B80 (2)
O6—Mn3—N290.8 (6)O23—Dy1B—O7B78 (2)
O7—Mn3—N290.0 (6)O14B—Dy1B—O7B145 (3)
O7B—Mn3—O888 (2)O20—Dy1B—O4B82.8 (19)
O6—Mn3—O896.2 (5)O23—Dy1B—O4B141 (2)
O7—Mn3—O882.1 (5)O14B—Dy1B—O4B137 (2)
N2—Mn3—O8168.3 (9)O7B—Dy1B—O4B63.6 (19)
O7B—Mn3—O1988 (3)O20—Dy1B—O10B139.6 (13)
O6—Mn3—O1991.3 (5)O23—Dy1B—O10B67.5 (16)
O8—Mn3—O1993.2 (5)O14B—Dy1B—O10B83 (2)
O7B—Mn3—N2B85 (3)O7B—Dy1B—O10B64.9 (19)
O6—Mn3—N2B90.8 (16)O4B—Dy1B—O10B97 (2)
O8—Mn3—N2B170 (4)O20—Dy1B—O1B143.5 (11)
O19—Mn3—N2B93 (4)O23—Dy1B—O1B127.4 (11)
O7B—Mn3—O2786 (3)O14B—Dy1B—O1B79.2 (18)
O6—Mn3—O2794.5 (5)O7B—Dy1B—O1B96 (2)
O7—Mn3—O2779.8 (6)O4B—Dy1B—O1B63.6 (18)
N2—Mn3—O2784.7 (9)O10B—Dy1B—O1B63.2 (15)
O8—Mn3—O2785.4 (4)O20—Dy1B—Na1116.8 (6)
O19—Mn3—O27174.2 (5)O23—Dy1B—Na1104.2 (5)
N2B—Mn3—O2787 (4)O14B—Dy1B—Na1119.4 (18)
O7B—Mn3—Na149 (3)O7B—Dy1B—Na145 (2)
O6—Mn3—Na1129.8 (4)O4B—Dy1B—Na150 (2)
O7—Mn3—Na145.7 (5)O10B—Dy1B—Na147.3 (16)
N2—Mn3—Na166.6 (8)O1B—Dy1B—Na151.2 (14)
O8—Mn3—Na1101.8 (3)N1—O1B—Mn1B110.9 (19)
O19—Mn3—Na1133.2 (3)N1—O1B—Dy1B129 (2)
N2B—Mn3—Na168 (4)Mn1B—O1B—Dy1B119.0 (18)
O27—Mn3—Na141.9 (3)C1B—O2B—Mn1B113 (3)
O9—Mn4—O10169.6 (5)N2B—O4B—Mn2106 (4)
O9—Mn4—O11B102.7 (16)N2B—O4B—Dy1B123 (5)
O9—Mn4—O1197.7 (5)Mn2—O4B—Dy1B129 (3)
O10—Mn4—O1181.3 (5)C8—N2B—O4B123 (8)
O9—Mn4—N389.9 (5)C8—N2B—Mn3123 (6)
O10—Mn4—N389.6 (5)O4B—N2B—Mn3112 (4)
O11B—Mn4—N3167.3 (16)N1—C1B—O2B121 (3)
O11—Mn4—N3168.5 (6)N1—C1B—C2117 (3)
O9—Mn4—O10B175.9 (11)O2B—C1B—C2123 (3)
O11B—Mn4—O10B81.3 (18)C22B—N4B—O10B110 (3)
N3—Mn4—O10B86.1 (12)C22B—N4B—Mn1B128 (4)
O9—Mn4—O2291.6 (5)O10B—N4B—Mn1B116 (3)
O11B—Mn4—O2282 (5)N3—O7B—Mn3106 (2)
N3—Mn4—O2299.3 (4)N3—O7B—Dy1B121 (4)
O10B—Mn4—O2288.1 (19)Mn3—O7B—Dy1B127 (4)
O9—Mn4—O2890.3 (5)N3—O7B—Na194 (4)
O10—Mn4—O2879.4 (5)Mn3—O7B—Na1102 (4)
O11B—Mn4—O2893 (5)Dy1B—O7B—Na197 (2)
O11—Mn4—O2886.2 (7)N4B—O10B—Mn4109 (2)
N3—Mn4—O2885.2 (4)N4B—O10B—Dy1B119 (3)
O10B—Mn4—O2890.3 (19)Mn4—O10B—Dy1B126 (2)
O22—Mn4—O28175.2 (4)N4B—O10B—Na1108 (4)
O9—Mn4—C22B129.3 (11)Mn4—O10B—Na192 (2)
O11B—Mn4—C22B26.9 (14)Dy1B—O10B—Na194.8 (16)
N3—Mn4—C22B140.4 (10)C22B—O11B—Mn4110 (4)
O10B—Mn4—C22B54.7 (13)O11B—C22B—N4B127 (4)
O22—Mn4—C22B87 (2)O11B—C22B—C23B112 (4)
O28—Mn4—C22B89 (2)N4B—C22B—C23B121 (4)
O9—Mn4—Na1125.6 (4)O11B—C22B—Mn443 (2)
O10—Mn4—Na145.4 (4)N4B—C22B—Mn486 (3)
O11B—Mn4—Na1104 (3)C23B—C22B—Mn4153 (3)
O11—Mn4—Na1102.0 (6)C24B—C23B—C28B120.0
N3—Mn4—Na166.5 (3)C24B—C23B—C22B116 (3)
O10B—Mn4—Na153.4 (19)C28B—C23B—C22B124 (3)
O22—Mn4—Na1138.3 (3)C23B—C24B—C25B120.0
O28—Mn4—Na142.1 (3)C23B—C24B—H24B120.0
C22B—Mn4—Na183.1 (18)C25B—C24B—H24B120.0
O25—Na1—O2886.1 (5)C26B—C25B—C24B120.0
O25—Na1—O27152.0 (6)C26B—C25B—H25B120.0
O28—Na1—O2787.2 (4)C24B—C25B—H25B120.0
O25—Na1—O2687.5 (5)C25B—C26B—C27B120.0
O28—Na1—O26155.4 (5)C25B—C26B—H26B120.0
O27—Na1—O2687.4 (4)C27B—C26B—H26B120.0
O25—Na1—O1082.8 (5)C28B—C27B—C26B120.0
O28—Na1—O1066.0 (4)C28B—C27B—H27B120.0
O27—Na1—O10118.8 (4)C26B—C27B—H27B120.0
O26—Na1—O10136.5 (5)O12B—C28B—C27B117 (3)
O25—Na1—O167.2 (6)O12B—C28B—C23B123 (3)
O28—Na1—O1119.7 (4)C27B—C28B—C23B120.0
O27—Na1—O1138.2 (5)C28B—O12B—Mn1B130 (3)
O26—Na1—O179.1 (4)O12B—Mn1B—O1B169 (3)
O10—Na1—O158.0 (4)O12B—Mn1B—O2B97 (2)
O25—Na1—O7140.2 (5)O1B—Mn1B—O2B80.7 (18)
O28—Na1—O782.7 (4)O12B—Mn1B—N4B92 (2)
O27—Na1—O765.3 (4)O1B—Mn1B—N4B88.1 (18)
O26—Na1—O7116.5 (5)O2B—Mn1B—N4B167 (2)
O10—Na1—O757.8 (4)O12B—Mn1B—O13B96 (2)
O1—Na1—O785.7 (4)O1B—Mn1B—O13B95 (2)
O25—Na1—O4120.3 (6)O2B—Mn1B—O13B91 (3)
O28—Na1—O4138.9 (4)N4B—Mn1B—O13B97 (3)
O27—Na1—O481.4 (4)C29B—O13B—Mn1B125 (4)
O26—Na1—O463.5 (4)C29B—O14B—Dy1B141 (6)
O10—Na1—O485.4 (4)O13B—C29B—O14B123 (4)
O1—Na1—O457.2 (4)O13B—C29B—C30B123 (4)
O7—Na1—O456.7 (4)O14B—C29B—C30B113 (4)
O25—Na1—O7B139.8 (12)C31B—C30B—C35B119 (4)
O28—Na1—O7B88.0 (16)C31B—C30B—C29B120 (5)
O27—Na1—O7B66.9 (10)C35B—C30B—C29B117 (4)
O26—Na1—O7B111.8 (17)C32B—C31B—C30B118 (4)
O25—Na1—O10B86.6 (9)C32B—C31B—H31B121.1
O28—Na1—O10B72.5 (8)C30B—C31B—H31B121.1
O27—Na1—O10B117.1 (10)C33B—C32B—C31B123 (5)
O26—Na1—O10B130.8 (9)C33B—C32B—H32B118.7
O7B—Na1—O10B53.9 (14)C31B—C32B—H32B118.7
O25—Na1—Dy1104.6 (5)O15B—C33B—C32B122 (5)
O28—Na1—Dy1103.7 (3)O15B—C33B—C34B119 (5)
O27—Na1—Dy1103.4 (3)C32B—C33B—C34B116 (4)
O26—Na1—Dy1100.9 (4)C35B—C34B—C33B121 (4)
O10—Na1—Dy142.6 (3)C35B—C34B—H34B119.6
O1—Na1—Dy142.9 (3)C33B—C34B—H34B119.6
O7—Na1—Dy142.8 (2)C34B—C35B—C30B120 (4)
O4—Na1—Dy142.9 (2)C34B—C35B—H35B120.2
O25—Na1—Mn141.9 (5)C30B—C35B—H35B120.2
O28—Na1—Mn195.2 (3)C33B—O15B—H15B109.5
O27—Na1—Mn1166.1 (4)C36—O16—Mn2122.5 (14)
O26—Na1—Mn195.8 (4)C36—O17—Dy1138.2 (14)
O10—Na1—Mn151.0 (3)O16—C36—O17125 (2)
O1—Na1—Mn131.0 (3)O16—C36—C37119.3 (18)
O7—Na1—Mn1101.3 (3)O17—C36—C37115.9 (19)
O4—Na1—Mn188.0 (3)C38—C37—C42124 (2)
Dy1—Na1—Mn162.77 (13)C38—C37—C36119 (2)
C7—O3—Mn2129.8 (10)C42—C37—C36117 (2)
C8—O5—Mn2111.3 (9)C37—C38—C39115 (2)
C14—O6—Mn3128.9 (9)C37—C38—H38122.5
C15—O8—Mn3111.3 (8)C39—C38—H38122.5
C21—O9—Mn4130.4 (10)C40—C39—C38122 (3)
Na1—O25—Mn197.1 (6)C40—C39—H39118.9
Na1—O25—H25C127.7C38—C39—H39118.9
Mn1—O25—H25C105.4O18—C40—C39122 (3)
Na1—O25—H25D136.0O18—C40—C41117 (3)
Mn1—O25—H25D71.8C39—C40—C41120 (3)
H25C—O25—H25D96.2C42—C41—C40121 (3)
Mn2—O26—Na198.6 (5)C42—C41—H41119.5
Mn2—O26—H26C99 (10)C40—C41—H41119.5
Na1—O26—H26C124 (5)C41—C42—C37117 (3)
Mn2—O26—H26D94 (10)C41—C42—H42121.6
Na1—O26—H26D125 (5)C37—C42—H42121.6
H26C—O26—H26D106 (6)C40—O18—H18O109.5
Mn3—O27—Na196.9 (4)C36B—O16B—Mn2144 (6)
Mn3—O27—H27C83 (10)O16B—C36B—O17B124 (2)
Na1—O27—H27C128 (5)O16B—C36B—C37B118 (2)
Mn3—O27—H27D111 (10)O17B—C36B—C37B118 (2)
Na1—O27—H27D127 (5)C38B—C37B—C42B120.0
H27C—O27—H27D101 (5)C38B—C37B—C36B117.5 (17)
Mn4—O28—Na196.2 (4)C42B—C37B—C36B120.3 (17)
Mn4—O28—H28C93 (10)C37B—C38B—C39B120.0
Na1—O28—H28C126 (5)C37B—C38B—H38B120.0
Mn4—O28—H28D109 (10)C39B—C38B—H38B120.0
Na1—O28—H28D126 (5)C40B—C39B—C38B120.0
H28C—O28—H28D100 (5)C40B—C39B—H39B120.0
C1—N1—O1110.6 (13)C38B—C39B—H39B120.0
C1B—N1—O1B111 (2)O18B—C40B—C39B121.3 (16)
C1B—N1—Mn2133.9 (19)O18B—C40B—C41B118.5 (16)
C1—N1—Mn2130.1 (11)C39B—C40B—C41B120.0
O1—N1—Mn2114.9 (8)C42B—C41B—C40B120.0
O1B—N1—Mn2113.8 (14)C42B—C41B—H41B120.0
C15—N3—O7112.6 (11)C40B—C41B—H41B120.0
C15—N3—O7B112 (2)C41B—C42B—C37B120.0
C15—N3—Mn4131.0 (10)C41B—C42B—H42B120.0
O7—N3—Mn4114.5 (9)C37B—C42B—H42B120.0
O7B—N3—Mn4116 (2)C40B—O18B—H18B109.5
C3—C2—C7116.4 (15)C43—O19—Mn3128.8 (11)
C3—C2—C1120.2 (15)C43—O20—Dy1B145.8 (12)
C7—C2—C1123.3 (14)O19—C43—O20123.8 (14)
C3—C2—C1B118 (2)O19—C43—C44118.2 (13)
C7—C2—C1B125 (2)O20—C43—C44118.0 (13)
C4—C3—C2123.8 (18)C49—C44—C45120.2 (9)
C4—C3—H3118.1C49—C44—C43121.3 (10)
C2—C3—H3118.1C45—C44—C43118.5 (10)
C3—C4—C5119.6 (18)C44—C45—C46119.7 (9)
C3—C4—H4120.2C44—C45—H45120.1
C5—C4—H4120.2C46—C45—H45120.1
C4—C5—C6120.2 (17)C47—C46—C45120.0 (9)
C4—C5—H5119.9C47—C46—H46120.0
C6—C5—H5119.9C45—C46—H46120.0
C7—C6—C5119.6 (17)O21—C47—C46121.4 (10)
C7—C6—H6120.2O21—C47—C48118.3 (10)
C5—C6—H6120.2C46—C47—C48120.3 (9)
O3—C7—C6116.9 (15)C49—C48—C47119.5 (9)
O3—C7—C2122.5 (14)C49—C48—H48120.3
C6—C7—C2120.6 (16)C47—C48—H48120.3
N2B—C8—O5115 (5)C44—C49—C48120.2 (9)
O5—C8—N2122.7 (15)C44—C49—H49119.9
N2B—C8—C9126 (5)C48—C49—H49119.9
O5—C8—C9119.0 (13)C47—O21—H21O109.5
N2—C8—C9118.3 (15)C50—O22—Mn4118.0 (9)
C14—C9—C10119.1 (15)C50—O23—Dy1B155.2 (11)
C14—C9—C8123.5 (14)O23—C50—O22122.3 (14)
C10—C9—C8117.2 (15)O23—C50—C51116.9 (13)
C9—C10—C11122.0 (18)O22—C50—C51120.7 (12)
C9—C10—H10119.0C52—C51—C56118.8 (12)
C11—C10—H10119.0C52—C51—C50122.1 (12)
C12—C11—C10118.7 (18)C56—C51—C50119.2 (13)
C12—C11—H11120.7C53—C52—C51121.2 (13)
C10—C11—H11120.7C53—C52—H52119.4
C11—C12—C13120.2 (17)C51—C52—H52119.4
C11—C12—H12119.9C54—C53—C52119.4 (13)
C13—C12—H12119.9C54—C53—H53120.3
C12—C13—C14120.5 (18)C52—C53—H53120.3
C12—C13—H13119.7O24—C54—C53122.3 (13)
C14—C13—H13119.7O24—C54—C55117.9 (13)
O6—C14—C9123.9 (14)C53—C54—C55119.7 (13)
O6—C14—C13116.9 (15)C56—C55—C54121.2 (14)
C9—C14—C13119.2 (16)C56—C55—H55119.4
O8—C15—N3121.1 (12)C54—C55—H55119.4
O8—C15—C16119.2 (13)C55—C56—C51119.8 (14)
N3—C15—C16119.7 (13)C55—C56—H56120.1
C17—C16—C21120.8 (15)C51—C56—H56120.1
C17—C16—C15118.1 (15)C54—O24—H24O109.5
C21—C16—C15121.1 (14)O29—C57—N5130 (4)
C18—C17—C16119.7 (18)O29—C57—H57115.2
C18—C17—H17120.1N5—C57—H57115.2
C16—C17—H17120.1C57—N5—C58115 (3)
C19—C18—C17120.8 (17)C57—N5—C59124 (3)
C19—C18—H18119.6C58—N5—C59121 (3)
C17—C18—H18119.6N5—C58—H58A109.5
C18—C19—C20121.8 (18)N5—C58—H58B109.5
C18—C19—H19119.1H58A—C58—H58B109.5
C20—C19—H19119.1N5—C58—H58C109.5
C19—C20—C21121.3 (18)H58A—C58—H58C109.5
C19—C20—H20119.4H58B—C58—H58C109.5
C21—C20—H20119.4N5—C59—H59A109.5
O9—C21—C16126.0 (14)N5—C59—H59B109.5
O9—C21—C20118.5 (16)H59A—C59—H59B109.5
C16—C21—C20115.5 (15)N5—C59—H59C109.5
O14—Dy1—O1777.0 (5)H59A—C59—H59C109.5
O14—Dy1—O1082.6 (5)H59B—C59—H59C109.5
O17—Dy1—O10143.9 (5)O29B—C57B—N5B125 (4)
O14—Dy1—O7144.2 (5)O29B—C57B—H57B117.6
O17—Dy1—O7138.6 (5)N5B—C57B—H57B117.6
O10—Dy1—O765.0 (4)C57B—N5B—C59B127 (3)
O14—Dy1—O179.9 (5)C57B—N5B—C58B115 (3)
O17—Dy1—O182.2 (5)C59B—N5B—C58B118 (3)
O10—Dy1—O164.9 (4)N5B—C58B—H58D109.5
O7—Dy1—O198.4 (5)N5B—C58B—H58E109.5
O14—Dy1—O4139.5 (5)H58D—C58B—H58E109.5
O17—Dy1—O479.4 (5)N5B—C58B—H58F109.5
O10—Dy1—O498.3 (4)H58D—C58B—H58F109.5
O7—Dy1—O464.3 (4)H58E—C58B—H58F109.5
O1—Dy1—O464.6 (4)N5B—C59B—H59D109.5
O14—Dy1—Na1118.1 (5)N5B—C59B—H59E109.5
O17—Dy1—Na1118.8 (4)H59D—C59B—H59E109.5
O10—Dy1—Na148.4 (3)N5B—C59B—H59F109.5
O7—Dy1—Na149.5 (4)H59D—C59B—H59F109.5
O1—Dy1—Na149.0 (3)H59E—C59B—H59F109.5
O4—Dy1—Na149.8 (3)O30—C60—N6127 (2)
N1—O1—Mn1114.1 (9)O30—C60—H60116.7
N1—O1—Dy1117.7 (9)N6—C60—H60116.7
Mn1—O1—Dy1118.9 (6)C60—N6—C61121 (2)
N1—O1—Na1110.6 (8)C60—N6—C62119 (2)
Mn1—O1—Na1102.1 (6)C61—N6—C62120 (2)
Dy1—O1—Na188.2 (4)N6—C61—H61A109.5
C1—O2—Mn1110.9 (11)N6—C61—H61B109.5
N2—O4—Mn2113.3 (9)H61A—C61—H61B109.5
N2—O4—Dy1120.9 (10)N6—C61—H61C109.5
Mn2—O4—Dy1118.1 (6)H61A—C61—H61C109.5
N2—O4—Na1105.8 (12)H61B—C61—H61C109.5
Mn2—O4—Na1105.1 (6)N6—C62—H62A109.5
Dy1—O4—Na187.3 (4)N6—C62—H62B109.5
C8—N2—O4110.7 (15)H62A—C62—H62B109.5
C8—N2—Mn3132.9 (13)N6—C62—H62C109.5
O4—N2—Mn3115.2 (10)H62A—C62—H62C109.5
O2—C1—N1122.7 (16)H62B—C62—H62C109.5
O2—C1—C2118.3 (15)O31—C63—N7127.3 (19)
N1—C1—C2118.1 (15)O31—C63—H63116.3
C22—N4—O10112.5 (12)N7—C63—H63116.3
C22—N4—Mn1130.5 (11)C63—N7—C64119 (2)
O10—N4—Mn1116.0 (9)C63—N7—C65122.3 (18)
N3—O7—Mn3112.8 (8)C64—N7—C65119 (2)
N3—O7—Dy1120.0 (9)N7—C64—H64A109.5
Mn3—O7—Dy1119.7 (6)N7—C64—H64B109.5
N3—O7—Na1106.1 (9)H64A—C64—H64B109.5
Mn3—O7—Na1104.4 (7)N7—C64—H64C109.5
Dy1—O7—Na187.7 (5)H64A—C64—H64C109.5
N4—O10—Mn4113.8 (9)H64B—C64—H64C109.5
N4—O10—Dy1119.7 (9)N7—C65—H65A109.5
Mn4—O10—Dy1118.4 (5)N7—C65—H65B109.5
N4—O10—Na1105.5 (8)H65A—C65—H65B109.5
Mn4—O10—Na1104.3 (5)N7—C65—H65C109.5
Dy1—O10—Na189.0 (4)H65A—C65—H65C109.5
C22—O11—Mn4112.4 (11)H65B—C65—H65C109.5
O11—C22—N4119.9 (15)O32—C66—N8126 (3)
O11—C22—C23120.0 (16)O32—C66—H66117.2
N4—C22—C23120.1 (14)N8—C66—H66117.2
C24—C23—C28120.1 (14)C66—N8—C67119 (3)
C24—C23—C22118.1 (15)C66—N8—C68115 (3)
C28—C23—C22121.8 (14)C67—N8—C68125 (4)
C23—C24—C25119.2 (17)N8—C67—H67A109.5
C23—C24—H24120.4N8—C67—H67B109.5
C25—C24—H24120.4H67A—C67—H67B109.5
C26—C25—C24121.5 (17)N8—C67—H67C109.5
C26—C25—H25119.3H67A—C67—H67C109.5
C24—C25—H25119.3H67B—C67—H67C109.5
C25—C26—C27120.4 (17)N8—C68—H68A109.5
C25—C26—H26119.8N8—C68—H68B109.5
C27—C26—H26119.8H68A—C68—H68B109.5
C26—C27—C28120.9 (17)N8—C68—H68C109.5
C26—C27—H27119.6H68A—C68—H68C109.5
C28—C27—H27119.6H68B—C68—H68C109.5
O12—C28—C27117.5 (15)N8B—C66B—O32B122 (4)
O12—C28—C23124.4 (14)N8B—C66B—H66B119.2
C27—C28—C23118.0 (15)O32B—C66B—H66B119.2
C28—O12—Mn1128.7 (11)C66B—N8B—C67B118 (4)
O12—Mn1—O1170.3 (7)C66B—N8B—C68B121 (3)
O12—Mn1—O297.5 (6)C67B—N8B—C68B120 (3)
O1—Mn1—O281.3 (5)N8B—C67B—H67D109.5
O12—Mn1—N490.9 (6)N8B—C67B—H67E109.5
O1—Mn1—N489.2 (5)H67D—C67B—H67E109.5
O2—Mn1—N4168.5 (6)N8B—C67B—H67F109.5
O12—Mn1—O1394.4 (7)H67D—C67B—H67F109.5
O1—Mn1—O1395.2 (6)H67E—C67B—H67F109.5
O2—Mn1—O1390.1 (6)N8B—C68B—H68D109.5
N4—Mn1—O1397.1 (6)N8B—C68B—H68E109.5
O12—Mn1—O2589.8 (6)H68D—C68B—H68E109.5
O1—Mn1—O2580.5 (5)N8B—C68B—H68F109.5
O2—Mn1—O2588.6 (6)H68D—C68B—H68F109.5
N4—Mn1—O2583.5 (6)H68E—C68B—H68F109.5
O13—Mn1—O25175.7 (6)
O5—Mn2—O3—C7178.5 (15)C9—C8—N2B—O4B171 (8)
N1—Mn2—O3—C77.7 (16)O5—C8—N2B—Mn3164 (7)
O16—Mn2—O3—C791.4 (16)C9—C8—N2B—Mn323 (17)
O16B—Mn2—O3—C788 (2)Mn2—O4B—N2B—C810 (16)
O26—Mn2—O3—C792.8 (15)Dy1B—O4B—N2B—C8154 (11)
Na1—Mn2—O3—C767.7 (16)Mn2—O4B—N2B—Mn3157 (7)
N2—Mn3—O6—C146.5 (16)Dy1B—O4B—N2B—Mn339 (12)
O8—Mn3—O6—C14177.1 (13)O1B—N1—C1B—O2B9 (5)
O19—Mn3—O6—C1489.5 (14)Mn2—N1—C1B—O2B174 (4)
N2B—Mn3—O6—C144 (5)O1B—N1—C1B—C2172 (4)
O27—Mn3—O6—C1491.2 (14)Mn2—N1—C1B—C27 (6)
Na1—Mn3—O6—C1466.1 (14)Mn1B—O2B—C1B—N17 (5)
O10—Mn4—O9—C2196 (3)Mn1B—O2B—C1B—C2172 (4)
O11B—Mn4—O9—C21174 (5)C3—C2—C1B—N1179 (3)
O11—Mn4—O9—C21179.4 (14)C7—C2—C1B—N19 (5)
N3—Mn4—O9—C218.0 (13)C3—C2—C1B—O2B3 (5)
O22—Mn4—O9—C2191.3 (13)C7—C2—C1B—O2B172 (4)
O28—Mn4—O9—C2193.2 (13)C15—N3—O7B—Mn310 (6)
C22B—Mn4—O9—C21178 (3)Mn4—N3—O7B—Mn3162 (3)
Na1—Mn4—O9—C2168.6 (14)C15—N3—O7B—Dy1B145 (4)
C7—C2—C3—C41 (3)Mn4—N3—O7B—Dy1B43 (6)
C1—C2—C3—C4175 (2)C15—N3—O7B—Na1113.3 (17)
C1B—C2—C3—C4171 (3)Mn4—N3—O7B—Na159 (2)
C2—C3—C4—C52 (3)O8—Mn3—O7B—N39 (4)
C3—C4—C5—C62 (3)O19—Mn3—O7B—N3102 (4)
C4—C5—C6—C70 (3)N2B—Mn3—O7B—N3164 (6)
Mn2—O3—C7—C6168.7 (13)O27—Mn3—O7B—N377 (4)
Mn2—O3—C7—C212 (3)Na1—Mn3—O7B—N398 (5)
C5—C6—C7—O3177.8 (17)O8—Mn3—O7B—Dy1B144 (5)
C5—C6—C7—C21 (3)O19—Mn3—O7B—Dy1B51 (5)
C3—C2—C7—O3178.1 (17)N2B—Mn3—O7B—Dy1B43 (6)
C1—C2—C7—O33 (3)O27—Mn3—O7B—Dy1B131 (5)
C1B—C2—C7—O312 (3)Na1—Mn3—O7B—Dy1B109 (6)
C3—C2—C7—C61 (3)O8—Mn3—O7B—Na1107.1 (17)
C1—C2—C7—C6176.0 (18)O19—Mn3—O7B—Na1159.6 (18)
C1B—C2—C7—C6169 (3)N2B—Mn3—O7B—Na166 (5)
Mn2—O5—C8—N2B8 (9)O27—Mn3—O7B—Na121.6 (16)
Mn2—O5—C8—N21 (2)C22B—N4B—O10B—Mn41 (9)
Mn2—O5—C8—C9179.4 (11)Mn1B—N4B—O10B—Mn4158 (4)
N2B—C8—C9—C1413 (10)C22B—N4B—O10B—Dy1B155 (6)
O5—C8—C9—C14175.1 (15)Mn1B—N4B—O10B—Dy1B48 (7)
N2—C8—C9—C145 (3)C22B—N4B—O10B—Na198 (7)
N2B—C8—C9—C10162 (10)Mn1B—N4B—O10B—Na159 (5)
O5—C8—C9—C1010 (2)Mn4—O11B—C22B—N4B14 (16)
N2—C8—C9—C10170.0 (19)Mn4—O11B—C22B—C23B170 (6)
C14—C9—C10—C111 (3)O10B—N4B—C22B—O11B10 (15)
C8—C9—C10—C11176.7 (17)Mn1B—N4B—C22B—O11B164 (10)
C9—C10—C11—C124 (3)O10B—N4B—C22B—C23B174 (5)
C10—C11—C12—C135 (3)Mn1B—N4B—C22B—C23B21 (11)
C11—C12—C13—C144 (3)O10B—N4B—C22B—Mn41 (6)
Mn3—O6—C14—C914 (2)Mn1B—N4B—C22B—Mn4154 (6)
Mn3—O6—C14—C13168.4 (12)O11B—C22B—C23B—C24B10 (10)
C10—C9—C14—O6177.1 (16)N4B—C22B—C23B—C24B166 (7)
C8—C9—C14—O68 (3)Mn4—C22B—C23B—C24B25 (10)
C10—C9—C14—C130 (2)O11B—C22B—C23B—C28B170 (10)
C8—C9—C14—C13174.5 (16)N4B—C22B—C23B—C28B14 (7)
C12—C13—C14—O6178.4 (17)Mn4—C22B—C23B—C28B155 (10)
C12—C13—C14—C91 (3)C28B—C23B—C24B—C25B0.0
Mn3—O8—C15—N33.9 (17)C22B—C23B—C24B—C25B180.0 (9)
Mn3—O8—C15—C16176.8 (10)C23B—C24B—C25B—C26B0.0
O7—N3—C15—O83.6 (19)C24B—C25B—C26B—C27B0.0
O7B—N3—C15—O84 (4)C25B—C26B—C27B—C28B0.0
Mn4—N3—C15—O8166.7 (10)C26B—C27B—C28B—O12B180 (3)
O7—N3—C15—C16177.1 (13)C26B—C27B—C28B—C23B0.0
O7B—N3—C15—C16176 (4)C24B—C23B—C28B—O12B180 (3)
Mn4—N3—C15—C1614 (2)C22B—C23B—C28B—O12B0 (3)
O8—C15—C16—C1710 (2)C24B—C23B—C28B—C27B0.0
N3—C15—C16—C17168.9 (14)C22B—C23B—C28B—C27B180.0 (10)
O8—C15—C16—C21171.0 (13)C27B—C28B—O12B—Mn1B173 (5)
N3—C15—C16—C2110 (2)C23B—C28B—O12B—Mn1B7 (6)
C21—C16—C17—C180 (3)C28B—O12B—Mn1B—O1B93 (12)
C15—C16—C17—C18178.9 (16)C28B—O12B—Mn1B—O2B173 (5)
C16—C17—C18—C191 (3)C28B—O12B—Mn1B—N4B2 (5)
C17—C18—C19—C202 (4)C28B—O12B—Mn1B—O13B95 (5)
C18—C19—C20—C211 (3)Mn1B—O13B—C29B—O14B16 (15)
Mn4—O9—C21—C1613 (2)Mn1B—O13B—C29B—C30B152 (8)
Mn4—O9—C21—C20168.7 (12)Dy1B—O14B—C29B—O13B58 (15)
C17—C16—C21—O9178.1 (15)Dy1B—O14B—C29B—C30B111 (9)
C15—C16—C21—O93 (2)O13B—C29B—C30B—C31B28 (17)
C17—C16—C21—C200 (2)O14B—C29B—C30B—C31B163 (10)
C15—C16—C21—C20178.3 (15)O13B—C29B—C30B—C35B176 (11)
C19—C20—C21—O9178.7 (17)O14B—C29B—C30B—C35B6 (15)
C19—C20—C21—C160 (3)C35B—C30B—C31B—C32B9 (20)
C1—N1—O1—Mn16.2 (17)C29B—C30B—C31B—C32B165 (14)
Mn2—N1—O1—Mn1164.9 (7)C30B—C31B—C32B—C33B11 (26)
C1—N1—O1—Dy1152.6 (13)C31B—C32B—C33B—O15B179 (15)
Mn2—N1—O1—Dy148.7 (12)C31B—C32B—C33B—C34B20 (25)
C1—N1—O1—Na1108.2 (14)O15B—C33B—C34B—C35B171 (12)
Mn2—N1—O1—Na150.5 (11)C32B—C33B—C34B—C35B9 (20)
O5—C8—N2—O41 (3)C33B—C34B—C35B—C30B10 (20)
C9—C8—N2—O4179.4 (15)C31B—C30B—C35B—C34B19 (19)
O5—C8—N2—Mn3167.3 (18)C29B—C30B—C35B—C34B176 (12)
C9—C8—N2—Mn313 (3)Mn2—O16—C36—O1712 (3)
Mn2—O4—N2—C80 (2)Mn2—O16—C36—C37171.8 (16)
Dy1—O4—N2—C8149.3 (15)Dy1—O17—C36—O1657 (4)
Na1—O4—N2—C8114.2 (18)Dy1—O17—C36—C37127 (2)
Mn2—O4—N2—Mn3169.5 (11)O16—C36—C37—C389 (4)
Dy1—O4—N2—Mn342 (2)O17—C36—C37—C38167 (3)
Na1—O4—N2—Mn354.9 (17)O16—C36—C37—C42172 (3)
Mn1—O2—C1—N17 (3)O17—C36—C37—C4212 (3)
Mn1—O2—C1—C2175.4 (14)C42—C37—C38—C391 (4)
O1—N1—C1—O29 (3)C36—C37—C38—C39180 (2)
Mn2—N1—C1—O2163.3 (15)C37—C38—C39—C401 (4)
O1—N1—C1—C2177.3 (15)C38—C39—C40—O18180 (3)
Mn2—N1—C1—C228 (3)C38—C39—C40—C412 (5)
C3—C2—C1—O27 (3)O18—C40—C41—C42176 (3)
C7—C2—C1—O2168.5 (18)C39—C40—C41—C426 (5)
C3—C2—C1—N1162.4 (18)C40—C41—C42—C378 (5)
C7—C2—C1—N123 (3)C38—C37—C42—C416 (5)
C15—N3—O7—Mn31.5 (16)C36—C37—C42—C41175 (3)
Mn4—N3—O7—Mn3167.5 (7)Mn2—O16B—C36B—O17B39 (23)
C15—N3—O7—Dy1151.0 (10)Mn2—O16B—C36B—C37B148 (7)
Mn4—N3—O7—Dy143.0 (14)O16B—C36B—C37B—C38B76 (11)
C15—N3—O7—Na1112.2 (10)O17B—C36B—C37B—C38B110 (11)
Mn4—N3—O7—Na153.9 (9)O16B—C36B—C37B—C42B121 (10)
C22—N4—O10—Mn42.8 (17)O17B—C36B—C37B—C42B53 (13)
Mn1—N4—O10—Mn4167.4 (7)C42B—C37B—C38B—C39B0.0
C22—N4—O10—Dy1145.6 (12)C36B—C37B—C38B—C39B163 (6)
Mn1—N4—O10—Dy144.2 (13)C37B—C38B—C39B—C40B0.0
C22—N4—O10—Na1116.5 (13)C38B—C39B—C40B—O18B175 (13)
Mn1—N4—O10—Na153.6 (11)C38B—C39B—C40B—C41B0.0
Mn4—O11—C22—N40 (2)O18B—C40B—C41B—C42B175 (12)
Mn4—O11—C22—C23179.2 (13)C39B—C40B—C41B—C42B0.0
O10—N4—C22—O112 (2)C40B—C41B—C42B—C37B0.0
Mn1—N4—C22—O11166.4 (15)C38B—C37B—C42B—C41B0.0
O10—N4—C22—C23179.1 (14)C36B—C37B—C42B—C41B163 (6)
Mn1—N4—C22—C2313 (3)O23—Dy1B—O20—C4351 (2)
O11—C22—C23—C2414 (3)O14B—Dy1B—O20—C43125 (3)
N4—C22—C23—C24166.7 (17)O7B—Dy1B—O20—C4327 (3)
O11—C22—C23—C28165.5 (19)O4B—Dy1B—O20—C4391 (3)
N4—C22—C23—C2813 (3)O10B—Dy1B—O20—C431 (4)
C28—C23—C24—C250 (3)O1B—Dy1B—O20—C43114 (3)
C22—C23—C24—C25179.4 (17)Na1—Dy1B—O20—C4353 (2)
C23—C24—C25—C261 (3)Mn3—O19—C43—O202 (2)
C24—C25—C26—C271 (3)Mn3—O19—C43—C44179.4 (10)
C25—C26—C27—C280 (3)Dy1B—O20—C43—O1947 (3)
C26—C27—C28—O12177 (2)Dy1B—O20—C43—C44134.3 (18)
C26—C27—C28—C231 (3)O19—C43—C44—C49167.4 (16)
C24—C23—C28—O12177.5 (19)O20—C43—C44—C4914 (2)
C22—C23—C28—O122 (3)O19—C43—C44—C4512 (2)
C24—C23—C28—C271 (3)O20—C43—C44—C45166.4 (15)
C22—C23—C28—C27178.3 (18)C49—C44—C45—C461 (2)
C27—C28—O12—Mn1164.1 (15)C43—C44—C45—C46179.8 (14)
C23—C28—O12—Mn120 (3)C44—C45—C46—C470 (2)
C28—O12—Mn1—O2171.0 (17)C45—C46—C47—O21179.9 (14)
C28—O12—Mn1—N416.8 (17)C45—C46—C47—C481 (2)
C28—O12—Mn1—O1380.4 (17)O21—C47—C48—C49179.4 (16)
C28—O12—Mn1—O25100.4 (17)C46—C47—C48—C492 (3)
C28—O12—Mn1—Na177.5 (18)C45—C44—C49—C481 (3)
Mn1—O13—C29—O1414 (3)C43—C44—C49—C48179.2 (16)
Mn1—O13—C29—C30166.8 (14)C47—C48—C49—C442 (3)
Dy1—O14—C29—O1355 (3)Dy1B—O23—C50—O2273 (3)
Dy1—O14—C29—C30126 (2)Dy1B—O23—C50—C51108 (2)
O13—C29—C30—C35168 (2)Mn4—O22—C50—O232.8 (19)
O14—C29—C30—C3513 (3)Mn4—O22—C50—C51178.3 (10)
O13—C29—C30—C3113 (3)O23—C50—C51—C52166.4 (14)
O14—C29—C30—C31165.6 (19)O22—C50—C51—C5213 (2)
C35—C30—C31—C320 (3)O23—C50—C51—C5613 (2)
C29—C30—C31—C32178 (2)O22—C50—C51—C56168.0 (14)
C30—C31—C32—C331 (3)C56—C51—C52—C530 (2)
C31—C32—C33—O15173 (3)C50—C51—C52—C53179.2 (14)
C31—C32—C33—C340 (4)C51—C52—C53—C540 (2)
O15—C33—C34—C35172 (3)C52—C53—C54—O24176.4 (13)
C32—C33—C34—C352 (5)C52—C53—C54—C551 (2)
C31—C30—C35—C341 (4)O24—C54—C55—C56176.3 (15)
C29—C30—C35—C34179 (2)C53—C54—C55—C561 (3)
C33—C34—C35—C302 (4)C54—C55—C56—C511 (3)
C1B—N1—O1B—Mn1B20 (5)C52—C51—C56—C550 (2)
Mn2—N1—O1B—Mn1B171.3 (19)C50—C51—C56—C55179.4 (15)
C1B—N1—O1B—Dy1B145 (4)O29—C57—N5—C588 (6)
Mn2—N1—O1B—Dy1B24 (5)O29—C57—N5—C59170 (4)
O5—Mn2—O4B—N2B10 (7)O29B—C57B—N5B—C59B162 (8)
N1—Mn2—O4B—N2B160 (7)O29B—C57B—N5B—C58B21 (10)
O16B—Mn2—O4B—N2B104 (8)O30—C60—N6—C613 (3)
O26—Mn2—O4B—N2B75 (7)O30—C60—N6—C62176 (2)
Na1—Mn2—O4B—N2B99 (8)O31—C63—N7—C641 (3)
O5—Mn2—O4B—Dy1B153 (5)O31—C63—N7—C65176.2 (19)
N1—Mn2—O4B—Dy1B37 (5)O32—C66—N8—C672 (7)
O16B—Mn2—O4B—Dy1B59 (5)O32—C66—N8—C68176 (4)
O26—Mn2—O4B—Dy1B122 (5)O32B—C66B—N8B—C67B7 (8)
Na1—Mn2—O4B—Dy1B98 (5)O32B—C66B—N8B—C68B176 (4)
O5—C8—N2B—O4B2 (17)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O25—H25C···O290.922.002.74 (3)137
O25—H25D···O120.872.413.06 (2)132
O26—H26C···O300.85 (4)2.04 (9)2.74 (2)138 (10)
O26—H26D···O290.84 (4)2.03 (11)2.70 (4)136 (11)
O27—H27C···O300.87 (4)2.12 (14)2.730 (19)127 (14)
O27—H27D···O310.87 (4)2.09 (7)2.798 (18)138 (6)
O28—H28C···O310.88 (4)2.07 (10)2.776 (17)137 (10)
O28—H28D···O320.88 (4)1.94 (7)2.68 (3)142 (6)
C32—H32···O3i0.952.663.35 (2)131
O15—H15O···O3i0.841.932.77 (2)175
C46—H46···O9ii0.952.243.168 (15)165
O21—H21O···O22ii0.842.012.794 (16)155
O24—H24O···O6iii0.842.022.815 (16)158
Symmetry codes: (i) x1/2, y+1, z+1/2; (ii) x1/2, y+2, z1/2; (iii) x1/2, y+2, z+1/2.
Tetra-µ-aqua-tetrakis{2-[azanidylene(oxido)methyl]phenolato}tetrakis(µ2-3-hydroxybenzoato)dysprosium(III)tetramanganese(III)sodium(I) N,N-dimethylacetamide decasolvate (1) top
Crystal data top
[DyMn4Na(C7H5O3)4(C7H4NO2)4(H2O)4]·10C4H9NODx = 1.488 Mg m3
Mr = 2497.41Mo Kα radiation, λ = 0.71073 Å
Tetragonal, P4/nCell parameters from 9707 reflections
a = 19.9869 (9) Åθ = 2.7–32.8°
c = 13.9570 (11) ŵ = 1.19 mm1
V = 5575.5 (7) Å3T = 150 K
Z = 2Block, brown
F(000) = 25780.25 × 0.23 × 0.15 mm
Data collection top
Bruker AXS D8 Quest CMOS
diffractometer
7967 independent reflections
Radiation source: fine focus sealed tube X-ray source6605 reflections with I > 2σ(I)
Triumph curved graphite crystal monochromatorRint = 0.042
Detector resolution: 10.4167 pixels mm-1θmax = 30.5°, θmin = 2.5°
ω and phi scansh = 2524
Absorption correction: multi-scan
(SADABS; Krause et al., 2015)
k = 2724
Tmin = 0.024, Tmax = 0.055l = 1719
58638 measured reflections
Refinement top
Refinement on F21550 restraints
Least-squares matrix: fullHydrogen site location: mixed
R[F2 > 2σ(F2)] = 0.051H-atom parameters constrained
wR(F2) = 0.151 w = 1/[σ2(Fo2) + (0.0823P)2 + 8.7362P]
where P = (Fo2 + 2Fc2)/3
S = 1.04(Δ/σ)max = 0.001
7967 reflectionsΔρmax = 2.49 e Å3
761 parametersΔρmin = 0.91 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.

Refinement. Whole molecule disorder is observed for the main molecule, excluding only the Dy and Na ions. Equivalent disordered organic moieties were restrained to have similar geometries, and Uij components of ADPs for all disordered atoms closer to each other than 2.0 Angstrom were restrained to be similar. Subject to these conditions the occupancy ratio refined to 0.8018 (14) to 0.1982 (14).

Three DMA molecules were refined as disordered. Two in general positions by an approximate 180 degree rotation. The third is in addition also disordered by an exact 180 degree rotation from a two fold axis that bisects it. All DMA moieties were restrained to have similar geometries SAME command of Shelxl). All N-CH3 bond lengths were restrained to be similar to each other, and all 1,3 distances of the C-N-CH3 angles were also restrained to be similar. Uij components of ADPs for all DMA atoms closer to each other than 2.0 Angstrom were restrained to be similar, and the atoms of the four fold disordered molecule were restrained to be close to isotropic. The least occupied DMA molecule (the minor component disordered by two fold symmetry) was restrained to be close to planar. Subject to these conditions the occupancy ratios refined to 0.496 (8) to 0.504 (8), 0.608 (9) to 0.392 (9), and two times 0.275 (7) to two times 0.225 (7).

Alcohol H atoms were initially allowed to rotate and Water H atom positions were initially refined while a damping factor was applied and O-H and H···H distances were restrained to 0.84 (2) and 1.36 (2) Angstrom, respectively. Some water H atom positions were further restrained based on hydrogen bonding considerations. In the final refinement cycles these H atoms were set to ride on their carrier oxygen atoms and the damping factor was removed.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Mn10.84667 (3)0.88157 (3)0.49946 (4)0.02920 (15)0.8018 (14)
O10.76087 (12)0.84232 (12)0.47528 (18)0.0294 (5)0.8018 (14)
N10.7083 (4)0.8872 (3)0.4910 (14)0.0291 (9)0.8018 (14)
O20.79161 (13)0.96071 (14)0.5213 (2)0.0333 (5)0.8018 (14)
C10.72846 (17)0.94758 (17)0.5145 (2)0.0300 (6)0.8018 (14)
C20.67924 (19)1.0008 (2)0.5321 (4)0.0315 (8)0.8018 (14)
C30.7020 (2)1.0669 (2)0.5343 (4)0.0453 (9)0.8018 (14)
H30.7484831.0754930.5269830.054*0.8018 (14)
C40.6587 (3)1.1202 (3)0.5468 (6)0.0559 (13)0.8018 (14)
H40.6747591.1649160.5451250.067*0.8018 (14)
C50.5909 (2)1.1072 (3)0.5619 (5)0.0480 (12)0.8018 (14)
H50.5609121.1431070.5738070.058*0.8018 (14)
C60.5671 (2)1.04252 (19)0.5595 (3)0.0385 (8)0.8018 (14)
H60.5207041.0344860.5687760.046*0.8018 (14)
C70.61041 (18)0.98822 (18)0.5437 (3)0.0326 (7)0.8018 (14)
O30.58331 (14)0.92701 (16)0.5428 (2)0.0378 (6)0.8018 (14)
O40.86173 (16)0.91072 (15)0.3509 (2)0.0427 (6)0.8018 (14)
O50.82694 (16)0.81397 (16)0.2889 (2)0.0477 (7)0.8018 (14)
C80.8473 (2)0.8741 (2)0.2817 (3)0.0448 (8)0.8018 (14)
C90.8557 (2)0.9003 (2)0.1808 (3)0.0501 (9)0.8018 (14)
C100.8788 (3)0.9631 (3)0.1655 (4)0.0600 (12)0.8018 (14)
H100.8893780.9913200.2181850.072*0.8018 (14)
C110.8870 (4)0.9860 (3)0.0718 (4)0.0699 (15)0.8018 (14)
C120.8687 (4)0.9467 (3)0.0058 (4)0.0733 (15)0.8018 (14)
H120.8737060.9632180.0691690.088*0.8018 (14)
C130.8433 (5)0.8838 (4)0.0096 (4)0.0833 (17)0.8018 (14)
H130.8294480.8568410.0428770.100*0.8018 (14)
C140.8382 (4)0.8597 (3)0.1036 (4)0.0731 (14)0.8018 (14)
H140.8226300.8155050.1147320.088*0.8018 (14)
O60.9105 (4)1.0486 (3)0.0591 (5)0.107 (3)0.8018 (14)
H6A10.9309681.0511820.0066810.161*0.8018 (14)
O70.81729 (18)0.8449 (2)0.6615 (3)0.0385 (7)0.8018 (14)
H7A0.7904360.8728750.6817290.058*0.8018 (14)
H7B0.8460550.8357750.7007920.058*0.8018 (14)
Mn1B0.80037 (11)0.90547 (11)0.50499 (15)0.0296 (6)0.1982 (14)
O1B0.6868 (5)0.8187 (5)0.4794 (7)0.0309 (17)0.1982 (14)
N1B0.7022 (16)0.8864 (12)0.494 (6)0.029 (3)0.1982 (14)
O2B0.5921 (5)0.8978 (6)0.5262 (9)0.033 (2)0.1982 (14)
C1B0.6507 (6)0.9230 (6)0.5201 (11)0.0326 (17)0.1982 (14)
C2B0.6592 (7)0.9958 (7)0.5358 (19)0.032 (2)0.1982 (14)
C3B0.6023 (8)1.0354 (7)0.5408 (13)0.040 (2)0.1982 (14)
H3B0.5592061.0153070.5396140.048*0.1982 (14)
C4B0.6085 (10)1.1051 (10)0.548 (2)0.048 (3)0.1982 (14)
H4B0.5703641.1328360.5392500.057*0.1982 (14)
C5B0.6702 (10)1.1335 (10)0.567 (2)0.050 (3)0.1982 (14)
H5B0.6733531.1789500.5861790.059*0.1982 (14)
C6B0.7271 (8)1.0951 (7)0.5574 (15)0.045 (2)0.1982 (14)
H6B0.7697441.1160480.5594900.054*0.1982 (14)
C7B0.7232 (6)1.0252 (6)0.5449 (12)0.0356 (19)0.1982 (14)
O3B0.7818 (5)0.9910 (6)0.5478 (9)0.0333 (18)0.1982 (14)
O4B0.8128 (6)0.9351 (6)0.3564 (7)0.041 (2)0.1982 (14)
O5B0.7561 (6)0.8492 (6)0.2932 (9)0.048 (2)0.1982 (14)
C8B0.7903 (9)0.9028 (8)0.2876 (9)0.045 (2)0.1982 (14)
C9B0.8068 (11)0.9253 (9)0.1869 (10)0.058 (2)0.1982 (14)
C10B0.8423 (14)0.9834 (11)0.1727 (13)0.063 (3)0.1982 (14)
H10B0.8549221.0100860.2260860.075*0.1982 (14)
C11B0.8600 (16)1.0033 (12)0.0797 (13)0.072 (3)0.1982 (14)
C12B0.8321 (17)0.9692 (13)0.0022 (14)0.078 (3)0.1982 (14)
H12B0.8370710.9868180.0605840.094*0.1982 (14)
C13B0.7975 (17)0.9106 (13)0.0155 (13)0.076 (3)0.1982 (14)
H13B0.7811140.8864960.0382870.091*0.1982 (14)
C14B0.7863 (14)0.8865 (11)0.1081 (11)0.068 (3)0.1982 (14)
H14B0.7652350.8444800.1176540.081*0.1982 (14)
O6B0.8818 (16)1.0672 (11)0.072 (2)0.088 (6)0.1982 (14)
H6B10.8934031.0729200.0146490.133*0.1982 (14)
O7B0.7925 (6)0.8580 (8)0.6681 (10)0.033 (2)0.1982 (14)
H7C0.7856620.8872270.7101190.049*0.1982 (14)
H7D0.8299210.8401590.6797820.049*0.1982 (14)
O80.7267 (4)0.9190 (4)0.7513 (9)0.0471 (16)0.496 (8)
C150.7303 (5)0.9804 (4)0.7656 (7)0.071 (2)0.496 (8)
C160.7934 (6)1.0243 (8)0.7470 (11)0.069 (3)0.496 (8)
H16A0.8306060.9956020.7268440.104*0.496 (8)
H16B0.8056431.0478290.8060640.104*0.496 (8)
H16C0.7836521.0569200.6965820.104*0.496 (8)
N20.6781 (4)1.0137 (4)0.7929 (6)0.0651 (19)0.496 (8)
C170.6152 (6)0.9691 (8)0.8040 (12)0.064 (3)0.496 (8)
H17A0.5872990.9730980.7466210.096*0.496 (8)
H17B0.5896710.9835880.8602430.096*0.496 (8)
H17C0.6289590.9223800.8122950.096*0.496 (8)
C180.6987 (10)1.0894 (6)0.8151 (17)0.103 (5)0.496 (8)
H18A0.7129741.1112900.7556910.154*0.496 (8)
H18B0.7355531.0900300.8614020.154*0.496 (8)
H18C0.6601781.1133330.8418440.154*0.496 (8)
O8B0.7021 (7)0.9110 (5)0.7572 (10)0.088 (3)0.504 (8)
C15B0.6841 (5)0.9691 (4)0.7775 (6)0.069 (2)0.504 (8)
C16B0.6074 (7)0.9806 (10)0.7853 (14)0.086 (4)0.504 (8)
H16D0.5948071.0196930.7469710.129*0.504 (8)
H16E0.5953290.9882660.8524280.129*0.504 (8)
H16F0.5837320.9410320.7613450.129*0.504 (8)
N2B0.7244 (5)1.0225 (4)0.7873 (7)0.078 (2)0.504 (8)
C17B0.7972 (6)1.0092 (9)0.7693 (15)0.104 (5)0.504 (8)
H17D0.8077181.0188570.7021670.155*0.504 (8)
H17E0.8070910.9621710.7831420.155*0.504 (8)
H17F0.8242961.0379170.8109720.155*0.504 (8)
C18B0.6739 (9)1.0864 (5)0.7973 (14)0.087 (4)0.504 (8)
H18D0.6728131.1110500.7367130.131*0.504 (8)
H18E0.6898091.1159050.8485460.131*0.504 (8)
H18F0.6288231.0704130.8128220.131*0.504 (8)
O90.9251 (8)1.0845 (6)0.8857 (9)0.090 (4)0.608 (9)
C190.9589 (5)1.1335 (4)0.8605 (5)0.0737 (19)0.608 (9)
C200.9736 (9)1.1944 (8)0.9272 (10)0.096 (4)0.608 (9)
H20A1.0198351.2094080.9175130.145*0.608 (9)
H20B0.9674981.1810670.9942130.145*0.608 (9)
H20C0.9428381.2310180.9118500.145*0.608 (9)
N30.9712 (4)1.1468 (4)0.7693 (5)0.0734 (17)0.608 (9)
C210.9586 (13)1.0828 (8)0.7072 (10)0.102 (4)0.608 (9)
H21A0.9173481.0884560.6701160.153*0.608 (9)
H21B0.9541671.0437640.7493070.153*0.608 (9)
H21C0.9963101.0760290.6634560.153*0.608 (9)
C221.0080 (10)1.2133 (7)0.7482 (10)0.084 (4)0.608 (9)
H22A1.0441631.2195370.7947450.126*0.608 (9)
H22B0.9763081.2506130.7532160.126*0.608 (9)
H22C1.0267091.2119940.6833630.126*0.608 (9)
O9B0.9394 (13)1.0698 (9)0.8677 (14)0.082 (4)0.392 (9)
C19B0.9602 (7)1.1050 (6)0.8021 (8)0.075 (2)0.392 (9)
C20B0.9663 (16)1.0947 (11)0.6932 (10)0.067 (3)0.392 (9)
H20D0.9291621.1174040.6608200.100*0.392 (9)
H20E0.9647111.0467420.6786040.100*0.392 (9)
H20F1.0088301.1133310.6706870.100*0.392 (9)
N3B0.9812 (7)1.1667 (6)0.8214 (7)0.080 (2)0.392 (9)
C21B0.9905 (15)1.1761 (12)0.9321 (12)0.097 (6)0.392 (9)
H21D1.0128511.2188610.9445490.145*0.392 (9)
H21E1.0178851.1394570.9574220.145*0.392 (9)
H21F0.9466561.1757870.9634380.145*0.392 (9)
C22B0.9940 (17)1.2076 (12)0.7265 (14)0.088 (5)0.392 (9)
H22D1.0264601.1836760.6865350.131*0.392 (9)
H22E1.0116721.2519040.7426830.131*0.392 (9)
H22F0.9518551.2125510.6913630.131*0.392 (9)
Na10.7500000.7500000.61298 (18)0.0325 (5)
O100.6805 (12)1.2775 (16)0.703 (2)0.136 (6)0.275 (7)
C230.7332 (14)1.255 (2)0.7402 (15)0.123 (4)0.275 (7)
C240.7931 (15)1.226 (2)0.678 (2)0.129 (6)0.275 (7)
H24A0.8291031.2107340.7201290.194*0.275 (7)
H24B0.7769721.1879510.6394470.194*0.275 (7)
H24C0.8099891.2608280.6349710.194*0.275 (7)
N40.7436 (13)1.244 (2)0.8306 (14)0.128 (4)0.275 (7)
C250.6840 (17)1.261 (2)0.897 (2)0.138 (7)0.275 (7)
H25A0.6961271.2511650.9638470.207*0.275 (7)
H25B0.6732151.3086950.8911610.207*0.275 (7)
H25C0.6449291.2342660.8790750.207*0.275 (7)
C260.8176 (14)1.2228 (19)0.852 (2)0.123 (7)0.275 (7)
H26A0.8227561.2149840.9213830.185*0.275 (7)
H26B0.8283081.1816230.8174520.185*0.275 (7)
H26C0.8479421.2585600.8322080.185*0.275 (7)
O10B0.743 (2)1.2564 (18)0.6231 (15)0.131 (6)0.225 (7)
C23B0.7383 (13)1.2528 (11)0.7142 (16)0.123 (4)0.225 (7)
C24B0.6694 (14)1.2653 (18)0.765 (3)0.135 (6)0.225 (7)
H24D0.6750221.2605170.8348130.202*0.225 (7)
H24E0.6536211.3105390.7506890.202*0.225 (7)
H24F0.6365731.2325110.7425790.202*0.225 (7)
N4B0.7880 (11)1.2390 (11)0.7703 (16)0.121 (4)0.225 (7)
C25B0.8556 (13)1.2272 (17)0.714 (3)0.130 (8)0.225 (7)
H25D0.8913781.2170220.7598400.194*0.225 (7)
H25E0.8501281.1896700.6697090.194*0.225 (7)
H25F0.8671431.2676890.6781200.194*0.225 (7)
C26B0.7712 (18)1.237 (2)0.8796 (15)0.123 (7)0.225 (7)
H26D0.8117041.2264850.9159290.185*0.225 (7)
H26E0.7542561.2810900.8996510.185*0.225 (7)
H26F0.7370291.2030960.8916370.185*0.225 (7)
Dy10.7500000.7500000.36449 (2)0.03521 (10)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Mn10.0247 (3)0.0243 (3)0.0386 (3)0.00064 (18)0.00242 (18)0.00210 (18)
O10.0239 (10)0.0244 (10)0.0398 (12)0.0020 (9)0.0009 (9)0.0025 (9)
N10.026 (2)0.0272 (15)0.034 (2)0.0023 (14)0.003 (2)0.0011 (13)
O20.0261 (12)0.0283 (13)0.0455 (14)0.0007 (10)0.0043 (10)0.0002 (11)
C10.0283 (14)0.0273 (14)0.0345 (14)0.0006 (12)0.0043 (11)0.0007 (11)
C20.0289 (19)0.0261 (15)0.0395 (17)0.0012 (14)0.0069 (18)0.0019 (13)
C30.0361 (19)0.0270 (17)0.073 (2)0.0007 (15)0.0048 (17)0.0010 (17)
C40.047 (3)0.029 (2)0.093 (4)0.0036 (19)0.009 (2)0.008 (2)
C50.038 (2)0.0306 (18)0.076 (3)0.0080 (18)0.004 (2)0.0077 (18)
C60.0312 (17)0.0326 (17)0.052 (2)0.0057 (15)0.0076 (15)0.0068 (15)
C70.0294 (15)0.0298 (15)0.0387 (16)0.0026 (13)0.0053 (12)0.0034 (12)
O30.0286 (13)0.0276 (14)0.0572 (17)0.0015 (11)0.0010 (11)0.0065 (13)
O40.0432 (15)0.0422 (15)0.0427 (15)0.0030 (12)0.0010 (11)0.0125 (11)
O50.0502 (16)0.0479 (16)0.0451 (15)0.0028 (13)0.0089 (12)0.0067 (12)
C80.0400 (18)0.048 (2)0.0464 (19)0.0015 (15)0.0037 (15)0.0128 (16)
C90.054 (2)0.055 (2)0.0407 (19)0.0028 (18)0.0067 (17)0.0172 (17)
C100.074 (3)0.061 (3)0.045 (2)0.015 (2)0.010 (2)0.015 (2)
C110.092 (4)0.069 (3)0.048 (2)0.020 (3)0.011 (3)0.020 (2)
C120.102 (4)0.074 (3)0.044 (2)0.014 (3)0.002 (3)0.018 (2)
C130.118 (4)0.083 (4)0.048 (3)0.025 (3)0.005 (3)0.005 (2)
C140.098 (4)0.073 (3)0.048 (2)0.021 (3)0.010 (3)0.006 (2)
O60.172 (7)0.095 (4)0.056 (3)0.062 (4)0.014 (4)0.030 (3)
O70.0342 (19)0.0380 (19)0.0434 (16)0.0042 (15)0.0043 (15)0.0048 (13)
Mn1B0.0308 (11)0.0282 (11)0.0298 (10)0.0005 (8)0.0006 (7)0.0018 (7)
O1B0.027 (4)0.029 (4)0.037 (4)0.004 (3)0.001 (3)0.001 (3)
N1B0.025 (4)0.026 (4)0.036 (4)0.006 (4)0.000 (4)0.002 (4)
O2B0.027 (4)0.029 (4)0.044 (4)0.001 (4)0.004 (3)0.001 (4)
C1B0.032 (3)0.026 (3)0.039 (3)0.001 (3)0.005 (3)0.002 (3)
C2B0.030 (4)0.023 (4)0.043 (4)0.002 (4)0.006 (4)0.003 (3)
C3B0.033 (4)0.031 (4)0.056 (4)0.006 (4)0.007 (4)0.009 (4)
C4B0.040 (5)0.031 (4)0.073 (5)0.009 (4)0.003 (5)0.010 (4)
C5B0.038 (5)0.034 (5)0.076 (5)0.003 (4)0.009 (4)0.009 (4)
C6B0.039 (5)0.029 (4)0.068 (5)0.001 (4)0.005 (4)0.005 (4)
C7B0.035 (4)0.027 (4)0.045 (4)0.001 (3)0.003 (3)0.002 (3)
O3B0.029 (4)0.030 (4)0.041 (4)0.001 (3)0.000 (3)0.001 (3)
O4B0.041 (4)0.044 (4)0.036 (4)0.004 (4)0.001 (4)0.008 (4)
O5B0.053 (5)0.053 (5)0.039 (4)0.001 (4)0.002 (4)0.011 (4)
C8B0.048 (4)0.050 (4)0.038 (4)0.002 (4)0.003 (3)0.011 (3)
C9B0.068 (4)0.062 (4)0.043 (4)0.012 (4)0.003 (4)0.013 (4)
C10B0.078 (5)0.067 (5)0.043 (4)0.018 (5)0.003 (5)0.016 (4)
C11B0.095 (5)0.074 (5)0.047 (4)0.024 (5)0.002 (5)0.017 (4)
C12B0.106 (5)0.081 (5)0.048 (5)0.019 (5)0.000 (5)0.014 (5)
C13B0.103 (5)0.078 (5)0.047 (4)0.021 (5)0.000 (5)0.008 (5)
C14B0.090 (5)0.070 (5)0.044 (4)0.019 (5)0.003 (5)0.010 (4)
O6B0.115 (11)0.090 (10)0.060 (9)0.039 (9)0.001 (9)0.033 (8)
O7B0.027 (6)0.036 (6)0.036 (5)0.011 (5)0.001 (5)0.000 (4)
O80.043 (3)0.041 (3)0.057 (4)0.006 (2)0.005 (3)0.014 (2)
C150.102 (5)0.062 (4)0.050 (4)0.011 (4)0.002 (4)0.004 (3)
C160.087 (6)0.064 (7)0.056 (6)0.022 (5)0.015 (5)0.011 (4)
N20.095 (5)0.048 (3)0.052 (3)0.010 (4)0.005 (4)0.004 (3)
C170.086 (6)0.054 (6)0.052 (6)0.018 (5)0.003 (5)0.006 (5)
C180.170 (11)0.057 (6)0.081 (9)0.009 (7)0.012 (9)0.020 (5)
O8B0.149 (9)0.054 (5)0.059 (4)0.023 (6)0.008 (7)0.018 (4)
C15B0.112 (5)0.053 (4)0.042 (3)0.016 (4)0.005 (4)0.004 (3)
C16B0.128 (9)0.064 (7)0.066 (8)0.030 (6)0.034 (7)0.027 (5)
N2B0.120 (5)0.055 (4)0.059 (3)0.007 (4)0.001 (4)0.016 (3)
C17B0.140 (9)0.071 (8)0.100 (10)0.016 (7)0.047 (7)0.015 (7)
C18B0.143 (10)0.042 (5)0.075 (8)0.016 (6)0.015 (7)0.012 (4)
O90.106 (8)0.108 (7)0.057 (5)0.037 (6)0.009 (4)0.031 (5)
C190.079 (4)0.095 (5)0.048 (3)0.023 (4)0.006 (3)0.009 (3)
C200.106 (9)0.117 (9)0.067 (5)0.011 (7)0.006 (5)0.011 (6)
N30.085 (4)0.083 (4)0.052 (3)0.027 (3)0.007 (3)0.009 (3)
C210.105 (8)0.108 (9)0.094 (8)0.010 (7)0.041 (7)0.015 (7)
C220.105 (9)0.071 (5)0.077 (7)0.033 (5)0.007 (6)0.013 (5)
O9B0.091 (9)0.098 (8)0.058 (7)0.004 (6)0.008 (6)0.016 (6)
C19B0.079 (5)0.083 (5)0.063 (5)0.023 (4)0.001 (4)0.012 (4)
C20B0.083 (8)0.071 (7)0.046 (5)0.032 (6)0.023 (6)0.007 (5)
N3B0.087 (5)0.092 (5)0.061 (5)0.020 (4)0.003 (4)0.007 (4)
C21B0.099 (11)0.116 (11)0.076 (8)0.023 (9)0.000 (8)0.003 (8)
C22B0.105 (11)0.088 (8)0.070 (9)0.034 (8)0.011 (8)0.001 (7)
Na10.0267 (6)0.0267 (6)0.0442 (12)0.0000.0000.000
O100.131 (10)0.120 (9)0.158 (10)0.006 (9)0.003 (9)0.004 (9)
C230.125 (7)0.106 (6)0.138 (6)0.015 (6)0.009 (6)0.002 (6)
C240.130 (10)0.118 (9)0.140 (10)0.020 (9)0.019 (9)0.014 (9)
N40.130 (7)0.115 (6)0.141 (6)0.012 (5)0.012 (6)0.002 (6)
C250.139 (11)0.132 (11)0.143 (11)0.005 (10)0.015 (10)0.000 (10)
C260.133 (11)0.117 (11)0.119 (11)0.011 (10)0.026 (10)0.003 (10)
O10B0.121 (10)0.111 (9)0.160 (10)0.028 (8)0.011 (10)0.006 (10)
C23B0.124 (7)0.107 (6)0.137 (6)0.014 (6)0.010 (6)0.001 (6)
C24B0.137 (10)0.122 (9)0.145 (10)0.005 (9)0.004 (9)0.000 (9)
N4B0.124 (7)0.110 (6)0.130 (7)0.013 (6)0.009 (5)0.000 (6)
C25B0.125 (13)0.121 (12)0.142 (13)0.008 (12)0.009 (12)0.002 (12)
C26B0.131 (11)0.120 (10)0.119 (10)0.012 (10)0.027 (9)0.001 (9)
Dy10.03543 (12)0.03543 (12)0.03478 (15)0.0000.0000.000
Geometric parameters (Å, º) top
Mn1—O3i1.854 (3)O8—C151.245 (10)
Mn1—O11.916 (2)C15—N21.295 (10)
Mn1—O21.951 (3)C15—C161.557 (13)
Mn1—N1i1.974 (7)C16—H16A0.9800
Mn1—O42.175 (3)C16—H16B0.9800
Mn1—O72.448 (4)C16—H16C0.9800
Mn1—Na13.6274 (12)N2—C171.548 (12)
O1—N11.399 (6)N2—C181.599 (11)
O1—Dy12.417 (2)C17—H17A0.9800
O1—Na12.673 (3)C17—H17B0.9800
N1—C11.314 (7)C17—H17C0.9800
O2—C11.293 (4)C18—H18A0.9800
C1—C21.470 (5)C18—H18B0.9800
C2—C31.398 (6)C18—H18C0.9800
C2—C71.408 (5)O8B—C15B1.248 (10)
C3—C41.384 (7)C15B—N2B1.345 (10)
C3—H30.9500C15B—C16B1.554 (14)
C4—C51.396 (7)C16B—H16D0.9800
C4—H40.9500C16B—H16E0.9800
C5—C61.377 (7)C16B—H16F0.9800
C5—H50.9500N2B—C17B1.500 (13)
C6—C71.406 (5)N2B—C18B1.632 (11)
C6—H60.9500C17B—H17D0.9800
C7—O31.338 (5)C17B—H17E0.9800
O4—C81.245 (6)C17B—H17F0.9800
O5—C81.273 (5)C18B—H18D0.9800
O5—Dy12.261 (3)C18B—H18E0.9800
C8—C91.512 (6)C18B—H18F0.9800
C9—C101.354 (7)O9—C191.241 (10)
C9—C141.393 (8)C19—N31.323 (8)
C10—C111.396 (7)C19—C201.561 (12)
C10—H100.9500C20—H20A0.9800
C11—O61.348 (7)C20—H20B0.9800
C11—C121.386 (8)C20—H20C0.9800
C12—C131.373 (9)N3—C221.548 (10)
C12—H120.9500N3—C211.565 (12)
C13—C141.400 (8)C21—H21A0.9800
C13—H130.9500C21—H21B0.9800
C14—H140.9500C21—H21C0.9800
O6—H6A10.8401C22—H22A0.9800
O7—Na12.422 (4)C22—H22B0.9800
O7—H7A0.8243C22—H22C0.9800
O7—H7B0.8155O9B—C19B1.228 (13)
Mn1B—O3B1.848 (12)C19B—N3B1.331 (12)
Mn1B—O1Bi1.915 (10)C19B—C20B1.539 (14)
Mn1B—O2Bi1.970 (13)C20B—H20D0.9800
Mn1B—N1B2.00 (3)C20B—H20E0.9800
Mn1B—O4B2.171 (10)C20B—H20F0.9800
Mn1B—O7B2.471 (15)N3B—C21B1.568 (13)
Mn1B—Na13.597 (2)N3B—C22B1.576 (12)
O1B—N1B1.402 (18)C21B—H21D0.9800
O1B—Dy12.460 (9)C21B—H21E0.9800
O1B—Na12.637 (10)C21B—H21F0.9800
N1B—C1B1.316 (19)C22B—H22D0.9800
O2B—C1B1.277 (13)C22B—H22E0.9800
C1B—C2B1.480 (14)C22B—H22F0.9800
C2B—C3B1.389 (15)Na1—H7D2.5822
C2B—C7B1.412 (14)O10—C231.262 (14)
C3B—C4B1.402 (18)C23—N41.297 (14)
C3B—H3B0.9500C23—C241.590 (17)
C4B—C5B1.384 (17)C24—H24A0.9800
C4B—H4B0.9500C24—H24B0.9800
C5B—C6B1.378 (18)C24—H24C0.9800
C5B—H5B0.9500N4—C251.552 (14)
C6B—C7B1.411 (14)N4—C261.567 (14)
C6B—H6B0.9500C25—H25A0.9800
C7B—O3B1.357 (13)C25—H25B0.9800
O4B—C8B1.240 (14)C25—H25C0.9800
O5B—C8B1.272 (14)C26—H26A0.9800
O5B—Dy12.222 (11)C26—H26B0.9800
C8B—C9B1.513 (15)C26—H26C0.9800
C9B—C10B1.375 (16)O10B—C23B1.277 (15)
C9B—C14B1.407 (17)C23B—N4B1.293 (15)
C10B—C11B1.404 (17)C23B—C24B1.572 (17)
C10B—H10B0.9500C24B—H24D0.9800
C11B—O6B1.353 (17)C24B—H24E0.9800
C11B—C12B1.395 (17)C24B—H24F0.9800
C12B—C13B1.373 (18)N4B—C26B1.562 (14)
C12B—H12B0.9500N4B—C25B1.580 (14)
C13B—C14B1.397 (17)C25B—H25D0.9800
C13B—H13B0.9500C25B—H25E0.9800
C14B—H14B0.9500C25B—H25F0.9800
O6B—H6B10.8400C26B—H26D0.9800
O7B—Na12.444 (16)C26B—H26E0.9800
O7B—H7C0.8387C26B—H26F0.9800
O7B—H7D0.8449
O3i—Mn1—O1171.06 (13)O9—C19—C20123.3 (10)
O3i—Mn1—O297.51 (12)N3—C19—C20112.5 (8)
O1—Mn1—O281.64 (10)C19—C20—H20A109.5
O3i—Mn1—N1i90.50 (16)C19—C20—H20B109.5
O1—Mn1—N1i89.09 (16)H20A—C20—H20B109.5
O2—Mn1—N1i168.1 (4)C19—C20—H20C109.5
O3i—Mn1—O495.15 (13)H20A—C20—H20C109.5
O1—Mn1—O493.76 (11)H20B—C20—H20C109.5
O2—Mn1—O490.56 (12)C19—N3—C22116.3 (8)
N1i—Mn1—O497.5 (6)C19—N3—C21109.8 (7)
O3i—Mn1—O791.12 (14)C22—N3—C21132.4 (10)
O1—Mn1—O779.96 (12)N3—C21—H21A109.5
O2—Mn1—O787.86 (12)N3—C21—H21B109.5
N1i—Mn1—O783.2 (6)H21A—C21—H21B109.5
O4—Mn1—O7173.68 (12)N3—C21—H21C109.5
O3i—Mn1—Na1126.39 (11)H21A—C21—H21C109.5
O1—Mn1—Na145.84 (8)H21B—C21—H21C109.5
O2—Mn1—Na1102.65 (8)N3—C22—H22A109.5
N1i—Mn1—Na165.5 (4)N3—C22—H22B109.5
O4—Mn1—Na1133.19 (9)H22A—C22—H22B109.5
O7—Mn1—Na141.59 (10)N3—C22—H22C109.5
N1—O1—Mn1112.5 (4)H22A—C22—H22C109.5
N1—O1—Dy1121.5 (6)H22B—C22—H22C109.5
Mn1—O1—Dy1120.38 (11)O9B—C19B—N3B119.2 (14)
N1—O1—Na1105.6 (7)O9B—C19B—C20B133.4 (14)
Mn1—O1—Na1103.22 (10)N3B—C19B—C20B107.4 (10)
Dy1—O1—Na185.74 (8)C19B—C20B—H20D109.5
C1—N1—O1113.4 (6)C19B—C20B—H20E109.5
C1—N1—Mn1ii129.9 (4)H20D—C20B—H20E109.5
O1—N1—Mn1ii115.5 (3)C19B—C20B—H20F109.5
C1—O2—Mn1112.0 (2)H20D—C20B—H20F109.5
O2—C1—N1120.3 (4)H20E—C20B—H20F109.5
O2—C1—C2119.6 (3)C19B—N3B—C21B110.3 (10)
N1—C1—C2120.1 (4)C19B—N3B—C22B111.2 (10)
C3—C2—C7119.0 (4)C21B—N3B—C22B138.3 (14)
C3—C2—C1118.0 (4)N3B—C21B—H21D109.5
C7—C2—C1122.9 (3)N3B—C21B—H21E109.5
C4—C3—C2121.8 (4)H21D—C21B—H21E109.5
C4—C3—H3119.1N3B—C21B—H21F109.5
C2—C3—H3119.1H21D—C21B—H21F109.5
C3—C4—C5118.9 (5)H21E—C21B—H21F109.5
C3—C4—H4120.6N3B—C22B—H22D109.5
C5—C4—H4120.6N3B—C22B—H22E109.5
C6—C5—C4120.4 (5)H22D—C22B—H22E109.5
C6—C5—H5119.8N3B—C22B—H22F109.5
C4—C5—H5119.8H22D—C22B—H22F109.5
C5—C6—C7121.1 (4)H22E—C22B—H22F109.5
C5—C6—H6119.5O7—Na1—O7iii147.5 (2)
C7—C6—H6119.5O7—Na1—O7i85.52 (6)
O3—C7—C6117.3 (3)O7iii—Na1—O7i85.52 (6)
O3—C7—C2123.9 (3)O7—Na1—O7ii85.52 (6)
C6—C7—C2118.8 (3)O7iii—Na1—O7ii85.52 (6)
C7—O3—Mn1ii129.9 (3)O7i—Na1—O7ii147.5 (2)
C8—O4—Mn1123.4 (3)O7—Na1—O7Biii142.8 (3)
C8—O5—Dy1142.0 (3)O7iii—Na1—O7Biii13.4 (2)
O4—C8—O5124.6 (4)O7i—Na1—O7Biii72.2 (3)
O4—C8—C9119.6 (4)O7ii—Na1—O7Biii97.5 (3)
O5—C8—C9115.8 (4)O7B—Na1—O7Biii143.3 (7)
C10—C9—C14120.2 (4)O7—Na1—O7Bi72.2 (3)
C10—C9—C8120.3 (5)O7iii—Na1—O7Bi97.5 (3)
C14—C9—C8119.4 (4)O7i—Na1—O7Bi13.4 (2)
C9—C10—C11119.4 (5)O7ii—Na1—O7Bi142.8 (3)
C9—C10—H10120.3O7B—Na1—O7Bi84.3 (2)
C11—C10—H10120.3O7Biii—Na1—O7Bi84.3 (2)
O6—C11—C12121.0 (5)O7—Na1—O7Bii97.5 (3)
O6—C11—C10117.9 (6)O7iii—Na1—O7Bii72.2 (3)
C12—C11—C10121.0 (5)O7i—Na1—O7Bii142.8 (3)
C13—C12—C11119.6 (5)O7ii—Na1—O7Bii13.4 (2)
C13—C12—H12120.2O7B—Na1—O7Bii84.3 (2)
C11—C12—H12120.2O7Biii—Na1—O7Bii84.3 (2)
C12—C13—C14119.2 (6)O7Bi—Na1—O7Bii143.3 (7)
C12—C13—H13120.4O7B—Na1—O1B85.9 (4)
C14—C13—H13120.4O7Biii—Na1—O1B121.1 (4)
C9—C14—C13120.4 (6)O7Bi—Na1—O1B145.7 (4)
C9—C14—H14119.8O7Bii—Na1—O1B67.6 (4)
C13—C14—H14119.8O7—Na1—O1Bii149.5 (2)
C11—O6—H6A1109.9O7iii—Na1—O1Bii62.2 (2)
Na1—O7—Mn196.27 (14)O7i—Na1—O1Bii109.9 (2)
Na1—O7—H7A105.4O7ii—Na1—O1Bii93.2 (2)
Mn1—O7—H7A105.7O7B—Na1—O1Bii145.7 (4)
Na1—O7—H7B113.8O7Biii—Na1—O1Bii67.6 (4)
Mn1—O7—H7B121.3O7Bi—Na1—O1Bii121.1 (4)
H7A—O7—H7B112.4O7Bii—Na1—O1Bii85.9 (4)
O3B—Mn1B—O1Bi171.8 (5)O1B—Na1—O1Bii60.0 (2)
O3B—Mn1B—N1B90.3 (5)O7—Na1—O1Biii109.9 (2)
O1Bi—Mn1B—N1B89.4 (6)O7iii—Na1—O1Biii93.2 (2)
O2Bi—Mn1B—N1B169.6 (16)O7i—Na1—O1Biii62.2 (2)
O3B—Mn1B—O4B94.6 (5)O7ii—Na1—O1Biii149.5 (2)
O1Bi—Mn1B—O4B93.6 (5)O7B—Na1—O1Biii121.1 (4)
O2Bi—Mn1B—O4B91.4 (5)O7Biii—Na1—O1Biii85.9 (4)
N1B—Mn1B—O4B95 (3)O7Bi—Na1—O1Biii67.6 (4)
O3B—Mn1B—O7B92.6 (5)O7Bii—Na1—O1Biii145.7 (4)
O1Bi—Mn1B—O7B79.3 (5)O1B—Na1—O1Biii90.0 (4)
O2Bi—Mn1B—O7B86.2 (5)O1Bii—Na1—O1Biii60.0 (2)
N1B—Mn1B—O7B86 (3)O7—Na1—O1Bi62.2 (2)
O4B—Mn1B—O7B172.7 (5)O7iii—Na1—O1Bi149.5 (2)
O3B—Mn1B—Na1127.4 (4)O7i—Na1—O1Bi93.2 (2)
O1Bi—Mn1B—Na145.5 (3)O7ii—Na1—O1Bi109.9 (2)
O2Bi—Mn1B—Na1103.6 (3)O7B—Na1—O1Bi67.6 (4)
N1B—Mn1B—Na166.1 (18)O7Biii—Na1—O1Bi145.7 (4)
O4B—Mn1B—Na1131.9 (3)O7Bi—Na1—O1Bi85.9 (4)
O7B—Mn1B—Na142.7 (4)O7Bii—Na1—O1Bi121.1 (4)
N1B—O1B—Mn1Bii111.7 (12)O1B—Na1—O1Bi60.0 (2)
N1B—O1B—Dy1121 (2)O1Bii—Na1—O1Bi90.0 (4)
Mn1Bii—O1B—Dy1120.6 (5)O1Biii—Na1—O1Bi60.0 (2)
N1B—O1B—Na1107 (3)O7B—Na1—H7D19.1
Mn1Bii—O1B—Na1103.3 (4)O7Biii—Na1—H7D135.9
Dy1—O1B—Na185.7 (3)O7Bi—Na1—H7D65.3
C1B—N1B—O1B114 (2)O7Bii—Na1—H7D101.0
C1B—N1B—Mn1B130 (2)O1B—Na1—H7D100.8
O1B—N1B—Mn1B114.2 (17)O1Bii—Na1—H7D155.7
C1B—O2B—Mn1Bii111.0 (9)O1Biii—Na1—H7D108.8
O2B—C1B—N1B121.1 (15)O1Bi—Na1—H7D66.4
O2B—C1B—C2B119.0 (11)O10—C23—N4126.8 (19)
N1B—C1B—C2B119.8 (14)O10—C23—C24122.2 (19)
C3B—C2B—C7B120.0 (12)N4—C23—C24110.5 (16)
C3B—C2B—C1B118.2 (12)C23—C24—H24A109.5
C7B—C2B—C1B121.8 (11)C23—C24—H24B109.5
C2B—C3B—C4B119.8 (14)H24A—C24—H24B109.5
C2B—C3B—H3B120.1C23—C24—H24C109.5
C4B—C3B—H3B120.1H24A—C24—H24C109.5
C5B—C4B—C3B120.0 (18)H24B—C24—H24C109.5
C5B—C4B—H4B120.0C23—N4—C25115.0 (13)
C3B—C4B—H4B120.0C23—N4—C26112.7 (12)
C6B—C5B—C4B119.3 (17)C25—N4—C26131.9 (16)
C6B—C5B—H5B120.4N4—C25—H25A109.5
C4B—C5B—H5B120.4N4—C25—H25B109.5
C5B—C6B—C7B121.2 (14)H25A—C25—H25B109.5
C5B—C6B—H6B119.4N4—C25—H25C109.5
C7B—C6B—H6B119.4H25A—C25—H25C109.5
O3B—C7B—C6B116.5 (12)H25B—C25—H25C109.5
O3B—C7B—C2B125.1 (11)N4—C26—H26A109.5
C6B—C7B—C2B118.3 (11)N4—C26—H26B109.5
C7B—O3B—Mn1B129.0 (9)H26A—C26—H26B109.5
C8B—O4B—Mn1B123.7 (9)N4—C26—H26C109.5
C8B—O5B—Dy1143.9 (11)H26A—C26—H26C109.5
O4B—C8B—O5B125.8 (13)H26B—C26—H26C109.5
O4B—C8B—C9B119.0 (12)O10B—C23B—N4B124 (2)
O5B—C8B—C9B115.1 (12)O10B—C23B—C24B121 (2)
C10B—C9B—C14B120.2 (13)N4B—C23B—C24B115.5 (18)
C10B—C9B—C8B119.8 (13)C23B—C24B—H24D109.5
C14B—C9B—C8B120.0 (13)C23B—C24B—H24E109.5
C9B—C10B—C11B120.2 (16)H24D—C24B—H24E109.5
C9B—C10B—H10B119.9C23B—C24B—H24F109.5
C11B—C10B—H10B119.9H24D—C24B—H24F109.5
O6B—C11B—C12B122 (2)H24E—C24B—H24F109.5
O6B—C11B—C10B115.0 (19)C23B—N4B—C26B115.5 (12)
C12B—C11B—C10B118.5 (16)C23B—N4B—C25B112.8 (12)
C13B—C12B—C11B121.0 (17)C26B—N4B—C25B131.6 (17)
C13B—C12B—H12B119.5N4B—C25B—H25D109.5
C11B—C12B—H12B119.5N4B—C25B—H25E109.5
C12B—C13B—C14B119.9 (17)H25D—C25B—H25E109.5
C12B—C13B—H13B120.0N4B—C25B—H25F109.5
C14B—C13B—H13B120.0H25D—C25B—H25F109.5
C13B—C14B—C9B119.2 (16)H25E—C25B—H25F109.5
C13B—C14B—H14B120.4N4B—C26B—H26D109.5
C9B—C14B—H14B120.4N4B—C26B—H26E109.5
C11B—O6B—H6B1107.1H26D—C26B—H26E109.5
Na1—O7B—Mn1B94.1 (5)N4B—C26B—H26F109.5
Na1—O7B—H7C141.1H26D—C26B—H26F109.5
Mn1B—O7B—H7C112.8H26E—C26B—H26F109.5
Na1—O7B—H7D89.7O5B—Dy1—O5Biii126.8 (7)
Mn1B—O7B—H7D106.5O5B—Dy1—O5Bii78.4 (3)
H7C—O7B—H7D107.6O5Biii—Dy1—O5Bii78.4 (3)
O8—C15—N2120.5 (9)O5B—Dy1—O5iii109.5 (3)
O8—C15—C16125.1 (10)O5Biii—Dy1—O5iii41.3 (3)
N2—C15—C16114.3 (9)O5Bii—Dy1—O5iii38.3 (3)
C15—C16—H16A109.5O5Bi—Dy1—O5iii111.5 (4)
C15—C16—H16B109.5O5—Dy1—O5iii124.37 (17)
H16A—C16—H16B109.5O5—Dy1—O5i77.42 (7)
C15—C16—H16C109.5O5iii—Dy1—O5i77.42 (7)
H16A—C16—H16C109.5O5B—Dy1—O5ii38.3 (3)
H16B—C16—H16C109.5O5Biii—Dy1—O5ii111.5 (4)
C15—N2—C17112.8 (8)O5Bii—Dy1—O5ii41.3 (3)
C15—N2—C18109.6 (9)O5Bi—Dy1—O5ii109.5 (3)
C17—N2—C18137.3 (11)O5—Dy1—O5ii77.42 (7)
N2—C17—H17A109.5O5iii—Dy1—O5ii77.42 (7)
N2—C17—H17B109.5O5i—Dy1—O5ii124.37 (17)
H17A—C17—H17B109.5O5B—Dy1—O1i108.9 (3)
N2—C17—H17C109.5O5Biii—Dy1—O1i104.4 (4)
H17A—C17—H17C109.5O5Bii—Dy1—O1i166.6 (3)
H17B—C17—H17C109.5O5Bi—Dy1—O1i66.4 (3)
N2—C18—H18A109.5O5—Dy1—O1i80.22 (10)
N2—C18—H18B109.5O5iii—Dy1—O1i140.07 (10)
H18A—C18—H18B109.5O5i—Dy1—O1i78.80 (10)
N2—C18—H18C109.5O5ii—Dy1—O1i142.30 (10)
H18A—C18—H18C109.5O5B—Dy1—O1ii104.4 (3)
H18B—C18—H18C109.5O5Biii—Dy1—O1ii108.9 (3)
O8B—C15B—N2B126.1 (10)O5Bii—Dy1—O1ii66.4 (3)
O8B—C15B—C16B116.0 (11)O5Bi—Dy1—O1ii166.6 (3)
N2B—C15B—C16B117.8 (10)O5—Dy1—O1ii140.07 (10)
C15B—C16B—H16D109.5O5iii—Dy1—O1ii80.22 (10)
C15B—C16B—H16E109.5O5i—Dy1—O1ii142.30 (10)
H16D—C16B—H16E109.5O5ii—Dy1—O1ii78.80 (10)
C15B—C16B—H16F109.5O1i—Dy1—O1ii100.46 (12)
H16D—C16B—H16F109.5O5B—Dy1—O1iii166.6 (3)
H16E—C16B—H16F109.5O5Biii—Dy1—O1iii66.4 (3)
C15B—N2B—C17B115.0 (9)O5Bii—Dy1—O1iii104.4 (3)
C15B—N2B—C18B105.0 (8)O5Bi—Dy1—O1iii108.9 (3)
C17B—N2B—C18B138.8 (11)O5—Dy1—O1iii142.30 (10)
N2B—C17B—H17D109.5O5iii—Dy1—O1iii78.80 (10)
N2B—C17B—H17E109.5O5i—Dy1—O1iii80.22 (10)
H17D—C17B—H17E109.5O5ii—Dy1—O1iii140.07 (10)
N2B—C17B—H17F109.5O1i—Dy1—O1iii65.84 (6)
H17D—C17B—H17F109.5O1ii—Dy1—O1iii65.84 (6)
H17E—C17B—H17F109.5O5—Dy1—O178.80 (10)
N2B—C18B—H18D109.5O5iii—Dy1—O1142.30 (10)
N2B—C18B—H18E109.5O5i—Dy1—O1140.07 (10)
H18D—C18B—H18E109.5O5ii—Dy1—O180.22 (10)
N2B—C18B—H18F109.5O1i—Dy1—O165.84 (6)
H18D—C18B—H18F109.5O1ii—Dy1—O165.84 (6)
H18E—C18B—H18F109.5O1iii—Dy1—O1100.46 (12)
O9—C19—N3122.1 (9)
Mn1—O1—N1—C13.0 (17)N1B—C1B—C2B—C7B15 (5)
Dy1—O1—N1—C1150.5 (9)C7B—C2B—C3B—C4B5 (4)
Na1—O1—N1—C1114.9 (12)C1B—C2B—C3B—C4B175 (2)
Mn1—O1—N1—Mn1ii165.5 (7)C2B—C3B—C4B—C5B12 (4)
Dy1—O1—N1—Mn1ii41.0 (15)C3B—C4B—C5B—C6B15 (5)
Na1—O1—N1—Mn1ii53.6 (12)C4B—C5B—C6B—C7B11 (4)
Mn1—O2—C1—N12.9 (11)C5B—C6B—C7B—O3B172 (2)
Mn1—O2—C1—C2177.9 (3)C5B—C6B—C7B—C2B4 (3)
O1—N1—C1—O20.0 (18)C3B—C2B—C7B—O3B175.2 (18)
Mn1ii—N1—C1—O2166.4 (10)C1B—C2B—C7B—O3B5 (3)
O1—N1—C1—C2179.1 (8)C3B—C2B—C7B—C6B1 (3)
Mn1ii—N1—C1—C214 (2)C1B—C2B—C7B—C6B178.5 (19)
O2—C1—C2—C314.2 (6)C6B—C7B—O3B—Mn1B162.8 (13)
N1—C1—C2—C3165.0 (11)C2B—C7B—O3B—Mn1B21 (3)
O2—C1—C2—C7167.8 (4)O2Bi—Mn1B—O3B—C7B173.3 (13)
N1—C1—C2—C713.0 (12)N1B—Mn1B—O3B—C7B14 (3)
C7—C2—C3—C40.5 (8)O4B—Mn1B—O3B—C7B81.3 (13)
C1—C2—C3—C4177.6 (5)O7B—Mn1B—O3B—C7B100.2 (13)
C2—C3—C4—C52.9 (10)Na1—Mn1B—O3B—C7B73.4 (13)
C3—C4—C5—C63.2 (11)Mn1B—O4B—C8B—O5B1 (3)
C4—C5—C6—C71.1 (10)Mn1B—O4B—C8B—C9B175.2 (14)
C5—C6—C7—O3179.8 (5)Dy1—O5B—C8B—O4B46 (3)
C5—C6—C7—C21.3 (7)Dy1—O5B—C8B—C9B131.2 (18)
C3—C2—C7—O3180.0 (4)O4B—C8B—C9B—C10B4 (3)
C1—C2—C7—O32.0 (7)O5B—C8B—C9B—C10B179 (2)
C3—C2—C7—C61.6 (7)O4B—C8B—C9B—C14B175 (2)
C1—C2—C7—C6179.6 (4)O5B—C8B—C9B—C14B2 (3)
C6—C7—O3—Mn1ii165.2 (3)C14B—C9B—C10B—C11B2 (4)
C2—C7—O3—Mn1ii16.3 (6)C8B—C9B—C10B—C11B178 (3)
Mn1—O4—C8—O55.4 (6)C9B—C10B—C11B—O6B166 (3)
Mn1—O4—C8—C9176.3 (3)C9B—C10B—C11B—C12B10 (5)
Dy1—O5—C8—O450.8 (7)O6B—C11B—C12B—C13B166 (3)
Dy1—O5—C8—C9130.8 (4)C10B—C11B—C12B—C13B11 (5)
O4—C8—C9—C100.2 (7)C11B—C12B—C13B—C14B4 (6)
O5—C8—C9—C10178.3 (5)C12B—C13B—C14B—C9B4 (5)
O4—C8—C9—C14178.6 (5)C10B—C9B—C14B—C13B6 (4)
O5—C8—C9—C143.0 (7)C8B—C9B—C14B—C13B175 (3)
C14—C9—C10—C112.1 (10)O8—C15—N2—C170.2 (15)
C8—C9—C10—C11179.2 (6)C16—C15—N2—C17176.2 (10)
C9—C10—C11—O6179.5 (7)O8—C15—N2—C18174.7 (13)
C9—C10—C11—C123.2 (11)C16—C15—N2—C189.0 (15)
O6—C11—C12—C13178.4 (9)O8B—C15B—N2B—C17B1.5 (18)
C10—C11—C12—C131.2 (13)C16B—C15B—N2B—C17B174.2 (13)
C11—C12—C13—C141.8 (14)O8B—C15B—N2B—C18B171.6 (13)
C10—C9—C14—C130.9 (11)C16B—C15B—N2B—C18B4.1 (14)
C8—C9—C14—C13177.8 (7)O9—C19—N3—C22174.0 (15)
C12—C13—C14—C92.9 (13)C20—C19—N3—C229.9 (16)
Mn1Bii—O1B—N1B—C1B1 (7)O9—C19—N3—C2118.4 (19)
Dy1—O1B—N1B—C1B151 (4)C20—C19—N3—C21177.4 (14)
Na1—O1B—N1B—C1B113 (6)O9B—C19B—N3B—C21B14 (3)
Mn1Bii—O1B—N1B—Mn1B164 (3)C20B—C19B—N3B—C21B168 (2)
Dy1—O1B—N1B—Mn1B44 (6)O9B—C19B—N3B—C22B170 (2)
Na1—O1B—N1B—Mn1B51 (5)C20B—C19B—N3B—C22B8 (3)
Mn1Bii—O2B—C1B—N1B6 (5)O10—C23—N4—C250 (7)
Mn1Bii—O2B—C1B—C2B178.8 (14)C24—C23—N4—C25172 (3)
O1B—N1B—C1B—O2B3 (8)O10—C23—N4—C26174 (4)
Mn1B—N1B—C1B—O2B165 (4)C24—C23—N4—C2615 (5)
O1B—N1B—C1B—C2B179 (4)O10B—C23B—N4B—C26B179.9 (3)
Mn1B—N1B—C1B—C2B20 (9)C24B—C23B—N4B—C26B0.2 (6)
O2B—C1B—C2B—C3B10 (3)O10B—C23B—N4B—C25B0.2 (6)
N1B—C1B—C2B—C3B165 (5)C24B—C23B—N4B—C25B179.9 (3)
O2B—C1B—C2B—C7B170.1 (18)
Symmetry codes: (i) y, x+3/2, z; (ii) y+3/2, x, z; (iii) x+3/2, y+3/2, z.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O6—H6A1···O9iv0.841.822.542 (13)143
O7—H7A···O80.821.852.653 (9)165
O7—H7B···O8i0.822.052.785 (9)151
C17—H17B···O6v0.982.533.348 (19)141
Symmetry codes: (i) y, x+3/2, z; (iv) x, y, z1; (v) y1/2, x+2, z+1.
Average bond length (Å) and bond-valence-sum (BVS) values (v.u.) used to support assigned oxidation states of the dysprosium and manganese ions of 1 and 2 top
Avg. Bond LengthBVS ValueAssigned Oxidation State
1
Dy12.3393.323+
Mn12.0533.023+
2
Dy12.3573.173+
Mn12.0383.133+
Mn22.033.113+
Mn32.0313.223+
Mn42.0553.053+
Continuous Shapes Measures (CShM) values for the geometry about the six-coordinate ring MnIII ions in 1 and 2 top
ShapeHexagon (D6h)Pentagonal pyramid (C5v)Octahedron (Oh)Trigonal prism (D3h)Johnson pentagonal pyramid (J2; C5v)
1
Mn130.22627.8321.14717.09030.691
2
Mn130.17827.3241.12616.53930.302
Mn229.62527.2651.11516.23229.492
Mn330.36628.0151.14516.30030.249
Mn429.51726.9901.43415.61529.813
Continuous Shapes Measures (CShM) values for the geometry about the eight-coordinate central DyIII and Na+ ions in 1 and 2 top
Shape12
DyIIINa+DyIIINa+
Octagon (D8h)31.41630.41832.70929.627
Heptagonal pyramid (C7v)23.70425.84223.08425.952
Hexagonal bipyramid (D6h)17.23913.94616.43114.078
Cube (Oh)9.6556.0649.4776.784
Square antiprism (D4d)0.5503.0630.8183.657
Triangular dodecahedron (D2d)2.7083.7972.5174.233
Johnson – gyrobifastigium (J26; D2d)17.56716.82116.67016.504
Johnson – elongated triangular bipyramid (J14; D3h)30.14529.43829.90729.093
Johnson – biaugmented trigonal prism (J50; C2v)2.9274.7003.1285.084
Biaugmented trigonal prism (C2v)1.9953.0022.1603.196
Johnson – snub disphenoid (J84; D2d)5.8237.6685.5807.860
Triakis tetrahedron (Td)10.5166.95910.2667.625
Elongated trigonal bipyramid (D3h)25.54225.07125.29424.594
Structural Comparison of 1 and 2 with other DyIIINa(X)4[12-MCMn(III)N(shi)-4] complexes (Å) top
CompoundDyIII crystal radiusMC crystal radiusAvg. cross cavity MnIII···MnIII distanceAvg. cross cavity Oox···Oox distanceDyIII—OoxMP distanceDyIII—OcarMP distanceAvg. distance of Mn to equatorial atom MP
11.040.566.533.721.551.060.14
21.060.546.493.691.591.080.14
31.060.556.523.711.591.030.17
41.050.546.513.691.581.050.14
51.030.546.473.681.511.150.06
61.060.566.513.731.581.050.17
 

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