research communications
Synthesis and 2(3-chlorobenzoate)2[12-MCMn(III)N(shi)-4](DMF)6 and MnNa(3-chlorobenzoate)3[12-MCMn(III)N(shi)-4](DMF)(H2O)4·4DMF·0.72H2O
of two manganese-based 12-metallacrown-4 complexes: NaaDepartment of Chemistry and Biochemistry, Shippensburg University, Shippensburg, PA 17257, United States, and bDepartment of Chemistry, Purdue University, West Lafayette, Indiana 479070, United States
*Correspondence e-mail: cmzaleski@ship.edu
Similar synthetic schemes yield two different metallacrown (MC) complexes: bis(μ-3-chlorobenzoato)hexakis(dimethylformamide)tetrakis(μ4-N,2-dioxidobenzene-1-carboximidato)tetramanganese(III)disodium(I), [Mn4Na2(C7H4ClO2)2(C7H4NO3)4(C3H7NO)6] or Na2(3-chlorobenzoate)2[12-MCMn(III)N(shi)-4](DMF)6, 1, and tetra-μ-aqua-tris(μ-3-chlorobenzoato)(dimethylformamide)tetrakis(μ4-N,2-dioxidobenzene-1-carboximidato)pentamanganese(III)sodium(I) dimethylformamide tetrasolvate 0.72-hydrate, [Mn5Na(C7H4ClO2)3(C7H4NO3)4(C3H7NO)(H2O)4]·4C3H7NO·0.718H2O or MnNa(3-chlorobenzoate)3[12-MCMn(III)N(shi)-4](DMF)(H2O)4·4DMF·0.72H2O, 2, where shi3− is salicylhydroximate and DMF is N,N-dimethylformamide. Both complexes have the same framework consisting of four MnIII ions in the MC ring and four shi3− ligands, resulting in an overall square-shaped molecule. The MnIII ions are either five- or six-coordinate with elongated bond lengths in the apical or axial direction, respectively. The structure of 1 is nearly planar, and the MC binds two Na+ ions on opposite faces of the MC central cavity. The 3-chlorobenzoate anions also bind on opposite faces of the MC and form bridges between the central Na+ ions and the ring MnIII ions. For 1 the metallacrown molecule, except for the central Na+ ion, exhibits whole molecule disorder over two sets of sites. Both moieties are centrosymmetric and are related to each other by a pseudo-mirror operation with opposite sense of rotation around the Na⋯Na axis. The occupancy ratio of the main disorder of the metallacrown molecules and 3-chlorobenzoate anions refined to 0.9276 (9):0.0724 (9). The structure of 2 is slightly domed, and the MC binds both an MnII ion and an Na+ ion in the MC central cavity. The MnII ion is located on the convex side of the MC, while the Na+ ion binds to the concave side. Complex 2 represents the first instance of a [12-MCMn(III)N(shi)-4] molecule binding both 3d transition metal and alkali metal ions in the central cavity. In addition, three 3-chlorobenzoate anions bind on the convex side of the MC and connect the MnII ion to three of the ring MnIII ions.
Keywords: metallacrown; manganese complex; salicylhydroximate; crystal structure.
1. Chemical context
The first 12-metallacrown-4 complex synthesized, Mn(acetate)2[12-MCMn(III)N(shi)-4], was based on the ligand salicylhydroxamic acid (H3shi) and manganese (Lah & Pecoraro, 1989). In this complex, four MnIII ions are located in the metallacrown (MC) ring and an MnII ion is trapped in the central MC cavity produced by the four triply deprotonated salicylhydroximate (shi3−) ligands. The MnII ion is further bound by two acetate anions that serve to balance the charge of the molecule and to bridge between the ring MnIII ions and the central MnII ion. Since this initial report in 1989, the [12-MCMn(III)N(shi)-4] framework has been used to encapsulate not only manganese(II) but also alkali, alkaline earth, and lanthanide ions in the MC cavity (Mezei et al., 2007; Lah & Pecoraro, 1991; Koumousi et al., 2011; Azar et al., 2014). When only Na+ or K+ ions are incorporated into the [12-MCMn(III)N(shi)-4] framework, the two metal ions and their counter-anions are typically bound on opposite faces of the MC (Gibney et al., 1996). When lanthanide ions are bound to the MC cavity, four carboxylate anions serve to tether the LnIII ion to the MC and typically an alkali metal ion is bound to the opposite face of the MC for charge balance (Travis et al., 2015, 2016). Furthermore, the bridging acetate anion of the original Mn(acetate)2[12-MCMn(III)N(shi)-4] molecule can be substituted by other carboxylate anions or even halide and pseudohalide anions (Gibney et al., 1996; Kessissoglou et al., 2002; Dendrinou-Samara et al., 2005; Boron et al., 2016) . This ability to substitute various components of the MC complex allows the properties of the molecules to be tailored to a particular application. For instance, the single-molecule magnet properties of a series of DyMX4[12-MCMn(III)N(shi)-4] complexes, where M is Na+ or K+ and X is either acetate, trimethylacetate, benzoate, or salicylate, are dictated by the identity of the carboxylate anion even though the structures of the molecules are strikingly similar (Boron et al., 2016). Moreover, [12-MCMn(III)N(shi)-4] complexes can be used as building blocks to form larger structures. They can be linked together to form either dimeric and trimeric systems or one-dimensional chains, and some of these larger structures have SMM-like behavior (Mengle et al., 2015; Zaleski et al., 2015; Alaimo et al., 2017; Wang et al., 2019).
Herein we present the first use of a halogenated benzoate anion to serve as the bridging ligand between the central cavity metal ion and the ring metal ions for a [12-MCMn(III)N(shi)-4] complex. The use of 3-chlorobenzoate leads to two different molecules: Na2(3-chlorobenzoate)2[12-MCMn(III)N(shi)-4](DMF)6, 1, where DMF is N,N-dimethylformamide, and MnNa(3-chlorobenzoate)3[12-MCMn(III)N(shi)-4](DMF)(H2O)4·4DMF·0.72H2O, 2. Complex 1 is typical of other di-sodium MCs with the Na+ ions bonded to opposite faces of the MC. However, complex 2 represents a new structural motif in metallacrown chemistry. In 2 the central MnII ion is bonded to three carboxylate anions as opposed to the typical number of two anions. This then facilitates the binding of an Na+ ion to the opposite face of the MC for charge-balance purposes. This is the first instance of a 3d transition metal ion and an alkali metal ion both binding to the central cavity of a 12-MC-4 complex.
2. Structural commentary
Both 1 and 2 are based on the same overall 12-MC-4 framework. Four salicylhydroximate ligands and four ring Mn ions combine to generate a Mn–N–O repeat unit that recurs four times in a cyclic fashion. The fused five- and six-membered rings of the shi3− ligands place the metal ions at 90° relative to each other, giving an overall square-shaped molecule. The ring Mn ions are either five- or six-coordinate in the structures, and the ligand atoms in the basal/equatorial planes are the same, consisting of trans six- and five-membered chelate rings: each six-membered chelate ring is formed by the phenolate oxygen atom and oxime nitrogen atom of a shi3− ligand and each five-membered chelate ring is formed by the carbonyl oxygen atom and the oxime oxygen atom of a different shi3− ligand. The four Mn ions of the MC ring are assigned a 3+ based on average bond lengths, the presence of elongated axial bond lengths typical of a high-spin d4 bond-valence sum (BVS) values (Liu & Thorp, 1993), and overall charge-balance considerations (Table 1). The four MnIII ions and four shi3− ligands produce a neutral MC framework. The main differences between 1 and 2 are the metal ions bound to the central cavity and the number of the ancillary ligands that bind to the metal ions of the MC.
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For 1 the MC framework (ring MnIII ions and shi3− ligands) and the 3-chlorobenozate anions exhibit whole-molecule disorder over two sets of sites. Both moieties are centrosymmetric and are related to each other by a pseudo-mirror operation with an opposite sense of rotation around the Na⋯Na axis. The occupancy ratio of the MC frameworks and 3-chlorobenzoate anions disorder refined to 0.9276 (9):0.0724 (9). In addition, the coordinated DMF molecules show disorder as outlined in the Refinement section below. Thus, only the structures of the main moieties will be discussed. The MC framework is nearly planar, and the MC cavity, produced by the four oxime oxygen atoms of the four shi3− ligands, captures two Na+ ions on opposite faces of the MC (Fig. 1). The charge of the Na+ ions is balanced by two 3-chlorobenzoate anions that are also located on opposite faces of the MC. Each 3-chlorobenzoate connects one Na+ to a ring MnIII ion (Mn1). The Na+ ion (Na1) is seven-coordinate, and the coordination environment consists of the four oxime oxygen atoms, a carboxylate oxygen atom from a 3-chlorobenzoate anion, a carbonyl oxygen atom of a terminal DMF molecule, and a μ-carbonyl oxygen atom of a DMF molecule that also bridges to Mn2 of the MC ring. A SHAPE (SHAPE 2.1; Llunell et al., 2013) analysis (Table 2) of the geometry yields the lowest continuous shape measure (CShM) values for a face-capped octahedron and a face-capped trigonal prism, 3.683 and 3.798, respectively (Llunell et al., 2013; Pinsky & Avnir, 1998; Casanova et al., 2004; Cirera et al., 2005). Although the CShM value is lower for the face-capped octahedron, it is difficult to accurately assign the geometry as both CShM values are relatively close. In addition, both CShM values are well over 3.0, which is considered an upper threshold value at which significant distortions occur (Cirera et al., 2005). The distortions may arise from the bonding nature of the MC framework. The four oxime oxygens of the MC cavity lie nearly in a plane due to the square shape of the molecule imposed by the fused chelate rings of the shi3− ligands. Thus, this portion of the coordination environment is not flexible and likely leads to the distortion. Mn1 of the MC ring is five-coordinate with a basal ligand environment as described above. A carboxylate oxygen atom of a 3-chlorobenzoate anion occupies the apical position. A SHAPE analysis (Table 3) reveals the geometry can be best described as square-pyramidal and the calculated tau (τ) value of 0.15 supports this assignment, where τ = 0 for an ideal square pyramid and 1.0 for an ideal trigonal prism (Addison et al., 1984). Mn2 is six-coordinate with an elongated Jahn–Teller axis, and the SHAPE analysis confirms a tetragonally distorted octahedral geometry (Table 4). The ligands along the axial axis consist of two carbonyl oxygen atoms of two DMF molecules. The DMF molecule associated with O9 binds in a terminal fashion, while the oxygen atom (O10) of the second DMF molecule forms a one-atom μ-bridge to the central Na+ ion.
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For 2 the MC is slightly domed with an Mn ion and Na ion bonded to opposite sides of the MC cavity. The Mn ion is bound on the convex side of the MC, and the Na ion is bonded to the concave side (Fig. 2). The Mn1 ion is assigned a 2+ based an average bond length of 2.256 Å, a BVS value of 1.97 valence units (v. u.), and overall charge-balance considerations (Table 1). The total 3+ charge of the MnII and Na+ ions is counterbalanced by the presence of three 3-chlorobenzoate anions. The 3-chlorobenzoate anions bridge between Mn1 and three of the ring MnIII ions (Mn2, Mn4, and Mn5). The MnII ion is seven-coordinate with a coordination environment consisting of four oxime oxygen atoms from four different shi3− ligands and of three carboxylate oxygen atoms from three different 3-chlorobenzoate anions. A SHAPE analysis of the geometry indicates that an unambiguous assignment is difficult as in the central Na+ ions in 1 (Table 5). The geometry is either face-capped octahedral (CShM = 1.589) or face-capped trigonal prismatic (CShM = 1.807). The Na+ ion of 2 is eight-coordinate with four oxime oxygen atoms from the shi3− ligands and four water molecules. The SHAPE analysis indicates that the geometry can best be described as a biaugmented trigonal prism, where two of the rectangular faces of a trigonal prism are capped by an atom (Table 6). All of the ring MnIII ions are six-coordinate with an elongated Jahn–Teller axis. The SHAPE analysis confirms a tetragonally distorted octahedral geometry for each MnIII ion (Table 7). The axial ligands of Mn2, Mn4, and Mn5 consist of a carboxylate oxygen atom from a 3-chlorobenzoate anion and an oxygen atom of a water molecule that forms a one-atom μ-bridge to the Na+ ion. The axial ligands of Mn3 are a carbonyl oxygen atom of a terminal DMF molecule and also an oxygen atom of a water molecule that forms a one-atom μ-bridge to the Na+ ion. Lastly, there are four DMF molecules located in the lattice. One of the DMF molecules (associated with O27) is disordered due to the presence of a partially occupied water molecule [0.718 (6) occupancy]. The occupancy ratio of the disordered DMF molecule refined to 0.718 (6):0.282 (6).
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3. Supramolecular features
For 1, there are two intramolecular C—H⋯O interactions and their symmetry equivalents per molecule (Table 8): one interaction is between a methyl group of a coordinated DMF molecule to a carbonyl oxygen atom of a second coordinated DMF molecule [C26—H26A⋯O11i; symmetry code: (i) −x + 1, −y + 1, −z + 1] and the other interaction is between a methyl group of a coordinated DMF molecule and a phenolate oxygen atom of a shi3− ligand (C30—H30C⋯O6) (Fig. 3). No strong directional intermolecular forces are observed between the molecules of 1; however, there are a few weak intermolecular C—H⋯Cl interactions between the methyl groups of a coordinated DMF molecule (associated with O11) and the chlorine atoms of 3-chlorobenzoate anions of neighboring MCs (Table 8; Fig. 4). These interactions generate a one-dimensional network, and these interactions, in addition to pure contribute to the overall packing of the molecules.
For 2 no strong directional intermolecular interactions are observed between the molecules, but several hydrogen bonds exist between the water molecules coordinated to the Na+ ion and the carbonyl oxygen atoms of the DMF molecules located in the lattice (Table 9; Fig. 5). In addition, the partially occupied water molecule associated with O28 is hydrogen bonded to the phenolate oxygen atom of a shi3− ligand of one MC and to the chlorine atom of a 3-chlorobenzoate ligand of a neighboring MC (Fig. 6). These hydrogen-bonding interactions, in addition to pure contribute to the overall packing of the molecules.
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4. Database survey
A survey of the Cambridge Structural Database (CSD version 5.41, update March 2020, Groom et al., 2016) reveals that there are 61 different structures with the [12-MCMn(III)N(shi)-4] framework as either a discrete molecule or as a building block for a larger structure. Of those compounds, there are eight di-sodium MCs as in 1 and only five MCs with a central manganese ion as in 2. For the eight Na2X2[12-MCMn(III)N(shi)-4] structures, six MCs exist as individual molecules with the counter-anions (X) of chloride (JILLOF; Lah & Pecoraro, 1991), bromide (TOXNID; Gibney et al., 1996), thiocyanate (UFIXOW; Kessissoglou et al., 2002), acetate (TIWWON; Azar et al., 2014), chloroacetate (ZOQTUW; Daly et al., 2014), and butyrate (DUCWAB; Mengle et al., 2015). The remaining two MCs are one-dimensional chains of Na2X2[12-MCMn(III)N(shi)-4] complexes with either propionate (DUCWIJ) or butyrate (DUCWEF) serving as linkers between the di-sodium MCs (Mengle et al., 2015).
For the five MnX2[12-MCMn(III)N(shi)-4] structures, the bridging ligands between the central cavity MnII ions and the ring MnIII ions include two acetate-based MCs (SEDBOS; Lah & Pecoraro, 1989; TODGAX; Marzaroli et al., 2019), a benzoate-based MC (FILGAJ, Dendrinou-Samara et al., 2005), a MC with formate ions that bind to the central cavity MnII ion and two 2-(2,4-dichlorophenoxy)propionate ions that bind to another MnII ion located above the central cavity MnII ion (IDUYUB; Dendrinou-Samara et al., 2001), and one MC dimer with both acetate and 1,2,4-triazolate anions (ZUCYAZ; Zaleski et al., 2015). None of these structures contains an Na+ ion opposite the MnII ion; thus, complex 2 is the first example of a [12-MCMn(III)N(shi)-4] that binds both a 3d transition metal ion and an Na+ ion in the central cavity along with three bridging carboxylate-based ligands. Lastly, there are nineteen [12-MCMn(III)N(shi)-4] structures (CSD version 5.41, update March 2020, Groom et al., 2016) with both LnIII ions and Na+ ions bound in the central cavity (Azar et al., 2014; Boron et al., 2016;, Travis et al., 2016; Wang et al., 2019) and two examples of a [12-MCMn(III)N(shi)-4] complex binding both the 4d transition metal ion YIII and a Na+ ion (TIWWIH; Azar et al., 2014; WUQNUT; Travis et al., 2015).
5. Synthesis and crystallization
Materials
Manganese(II) acetate tetrahydrate (99+%) and 3-chlorobenzoic acid (99+%) were purchased from Acros Organics. Salicylhydroxamic acid (99%) was purchased from Alfa Aesar. Sodium hydroxide (Certified ACS grade) was purchased from Fisher Scientific. N,N-Dimethylformamide (DMF, Certified ACS grade) was purchased from BDH Chemicals. All reagents were used as received without further purification.
Synthesis of Na2(3-chlorobenzoate)2[12-MCMn(III)N(shi)-4](DMF)6, 1.
Sodium hydroxide (0.1710 g, 4 mmol) and 3-chlorobenzoic acid (0.6271 g, 4 mmol) were mixed in 8 mL of DMF resulting in a clear and colorless solution. The NaOH did not completely dissolve. In a separate vessel, salicylhydroxamic acid (H3shi; 0.3063 g, 2 mmol) was dissolved in 8 mL of DMF resulting in a clear and slightly yellow solution. In a third vessel, manganese(II) acetate tetrahydrate (0.4907 g, 2 mmol) was dissolved in 8 mL of DMF resulting in a light-orange solution. The manganese(II) acetate solution was added to the H3shi solution resulting in a dark-brown color. The sodium hydroxide/3-chlorobenzoic acid mixture was then immediately added and no color change was observed. The solution was stirred overnight and then gravity filtered the next day. A dark-brown precipitate was recovered and discarded. Also, it was observed that not all of the NaOH had dissolved after stirring overnight. The filtrate was a dark-brown solution that was left for slow evaporation at room temperature. After seven days, dark-brown/black plate-shaped crystals were collected for X-ray analysis. The remaining crystals were collected, washed with cold DMF, and dried. The percentage yield of the reaction was 1% (0.0080 g, 0.0050 mmol) based on manganese(II) acetate tetrahydrate.
Synthesis of MnNa(3-chlorobenzoate)3[12-MCMn(III)N(shi)-4](DMF)(H2O)4·4DMF·0.72H2O, 2.
The stoichiometric ratios between the reactants and the volume of DMF were the same as for 1 with slightly different masses of the reactants: sodium hydroxide (0.1627 g, 4 mmol), 3-chlorobenzoic acid (0.6267 g, 4 mmol), H3shi (0.3072 g, 2 mmol), and manganese(II) acetate tetrahydrate (0.4914 g, 2 mmol). In addition, the mixing order was altered: the sodium hydroxide/3-chlorobenzoic acid mixture was first added to the H3shi solution, followed by the addition of the manganese(II) acetate solution. Furthermore, when the solution was filtered after stirring overnight, no precipitate was recovered. It was also observed that not all of the NaOH had dissolved. The filtrate was a dark-brown solution that was left for slow evaporation at room temperature. After three days, dark-brown/black plate crystals were collected for X-ray analysis. The remaining crystals were collected, washed with cold DMF, and dried. The percentage yield of the reaction was 35% (0.2543 g, 0.1401 mmol) based on manganese(II) acetate tetrahydrate.
6. Refinement
For 1, the metallacrown molecule, except the central Na, exhibits whole molecule disorder over two sets of sites. Both moieties are centrosymmetric and are related to each other by a pseudo-mirror operation with opposite sense of rotation around the Na⋯Na axis. The DMF molecules of O9 and O10 of the major moiety are additionally disordered. The DMF molecule associated with O11 was found to be disordered independently from the main disorder.
To assist in the SHELXL). The distances between Mn2 and O9 and Mn2B and O9B were restrained to be similar (esd = 0.02 Å; SADI restraint in SHELXL). All atoms of the minor moiety of the 3-chlorobenzoate (C15B–C21B, Cl1B) as well as of the minor disordered DMF molecules of O10 (associated with O10B and O10C) were restrained to lie in the same plane (esd = 0.01 Å; FLAT restraint in SHELXL). All disordered atoms were restrained to have similar Uij components of their ADPs (esd = 0.01 Å2; SIMU restraint in SHELXL). The ADPs of C11 and C11B of a salicylhydroximate were constrained to be identical. Lastly, occupancies were constrained to sum up to unity for all sites using SUMP commands. Subject to the above conditions, the occupancy ratio of the main disorder of the metallacrown molecules and 3-chlorobenzoate anions refined to 0.9276 (9):0.0724 (9). The occupancy rates for the additionally split DMF of O9 refined to 0.799 (3) (O9) and 0.129 (3) (O9C), and those of the additionally split DMF molecule of O10 refined to 0.498 (3) (O10) and 0.430 (3) (O10C). The occupancy ratio of the DMF molecules associated with O11 refined to 0.516 (5):0.484 (5).
of the disorder, the geometries of the two metallacrowns (Mn and salicylhydroximate ligands), of the 3-chlorobenzoate anions, and of each DMF molecule were restrained to be similar to their disordered partner(s) (esd = 0.02 Å, SAME commands inFor 2, a partially occupied water molecule (O28) induces disorder for a neighboring DMF molecule (of O27). The two disordered moieties were restrained to have similar geometries, and the carbon, oxygen, and nitrogen atoms of the DMF molecule restrained to have similar Uij components of the ADPs (esd = 0.01 Å2; SIMU restraint in SHELXL). Subject to these conditions the occupancy ratio refined to 0.718 (6):0.282 (6). Water hydrogen-atom positions were refined and O—H and H⋯H distances were restrained to 0.84 (2) and 1.36 (2) Å, respectively. The water hydrogen-atom positions of partially occupied O28 were further restrained based on hydrogen-bonding considerations.
For 1 and 2, all other hydrogen atoms were placed in calculated positions and refined as riding on their carrier atoms with C—H distances of 0.95 Å for sp2 carbon atoms and 0.98 Å for methyl carbon atoms. The Uiso values for hydrogen atoms were set to a multiple of the value of the carrying carbon atom (1.2 times for sp2-hybridized carbon atoms or 1.5 times for methyl carbon atoms). Additional crystallographic data and experimental parameters are provided in Table 10 and in the CIF.
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Supporting information
https://doi.org/10.1107/S2056989020006362/mw2160sup1.cif
contains datablocks 1, 2. DOI:Structure factors: contains datablock 1. DOI: https://doi.org/10.1107/S2056989020006362/mw21601sup2.hkl
Structure factors: contains datablock 2. DOI: https://doi.org/10.1107/S2056989020006362/mw21602sup3.hkl
For both structures, data collection: APEX3 (Bruker, 2018); cell
SAINT (Bruker, 2018); data reduction: SAINT (Bruker, 2018); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); 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).[Mn4Na2(C7H4ClO2)2(C7H4NO3)4(C3H7NO)6] | Z = 1 |
Mr = 1615.99 | F(000) = 828 |
Triclinic, P1 | Dx = 1.575 Mg m−3 |
a = 12.0423 (8) Å | Cu Kα radiation, λ = 1.54178 Å |
b = 12.3722 (8) Å | Cell parameters from 9922 reflections |
c = 12.6875 (9) Å | θ = 5.7–80.7° |
α = 102.839 (3)° | µ = 7.45 mm−1 |
β = 111.628 (3)° | T = 150 K |
γ = 90.722 (4)° | Plate, brown |
V = 1704.0 (2) Å3 | 0.18 × 0.08 × 0.04 mm |
Bruker AXS D8 Quest CMOS diffractometer with PhotonII charge-integrating pixel array detector (CPAD) | 6871 independent reflections |
Radiation source: I-mu-S microsource X-ray tube | 5590 reflections with I > 2σ(I) |
Laterally graded multilayer (Goebel) mirror monochromator | Rint = 0.048 |
Detector resolution: 7.4074 pixels mm-1 | θmax = 80.8°, θmin = 5.1° |
ω and phi scans | h = −15→13 |
Absorption correction: multi-scan (SADABS; Krause et al., 2015) | k = −15→15 |
Tmin = 0.528, Tmax = 0.754 | l = −16→16 |
22753 measured reflections |
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.045 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.128 | H-atom parameters constrained |
S = 1.12 | w = 1/[σ2(Fo2) + (0.0687P)2 + 0.554P] where P = (Fo2 + 2Fc2)/3 |
6871 reflections | (Δ/σ)max = 0.001 |
999 parameters | Δρmax = 0.49 e Å−3 |
2038 restraints | Δρmin = −0.57 e Å−3 |
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 metallacrown molecule, except the central Na, exhibits whole molecule disorder over two sites. Both moieties are centrosymmetric and are related to each other by a pseudo-mirror operation with opposite sense of rotation around the Na···Na axis. The DMF molecules of O9 and O10 of the major moiety are additionally disordered. The DMF molecule associated with O11 was found to be disordered independently from the main disorder. To assist in the refinement of the disorder, the geometries of the two metallacrowns (Mn and salicylhydroximate ligands), of the 3-chlorobenzoates, and of each DMF molecule were restrained to be similar to their disordered partner(s) (esd = 0.02 Angstrom, SAME commands in Shelxl). The distances between Mn2 and O9 and Mn2B and O9B were restrained to be similar (esd = 0.02 Angstrom; SADI restraint in Shexl). All atoms of the minor moiety of the 3-chlorobenzoate (C15B-C21B, Cl1B) as well as of the minor disordered DMF molecules of O10 (associated with O10B and O10C) were restrained to lie in the same plane (esd = 0.01 Angstrom; FLAT restraint in Shexl). All disordered atoms were restrained to have similar Uij components of their ADPs (esd = 0.01 Angstrom squared; SIMU restraint in Shexl). The ADPs of C11 and C11B of a salicylhydroximate were constrained to be identical. Occupancies were constrained to sum up to unity for all sites using SUMP commands. Subject to the above conditions, the occupancy ratio of the main disorder of the metallacrown molecules and 3-chlorobenzoates refined to 0.9276 (9) to 0.0724 (9). The occupancy rates for the additionally split DMF of O9 refined to 0.799 (3) (O9) and 0.047 (3) (O9C), and those of the additionally split DMF molecule of O10 refined to 0.498 (3) (O10) and 0.430 (3) (O10C). The occupancy ratio of the DMF molecules associated with O11 refined to 0.516 (5) to 0.484 (5). All hydrogen atoms were placed in calculated positions and refined as riding on their carrier atoms with C-H distances of 0.95 Angstrom for sp2 carbon atoms and 0.98 Angstrom for methyl carbon atoms. The Uiso values for hydrogen atoms were set to a multiple of the value of the carrying carbon atom (1.2 times for sp2 hybridized carbon atoms or 1.5 times for methyl carbon atoms). |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Na1 | 0.56999 (10) | 0.57176 (10) | 0.43966 (10) | 0.0414 (3) | |
Mn1 | 0.24955 (4) | 0.51893 (4) | 0.28749 (3) | 0.02874 (13) | 0.9276 (9) |
O1 | 0.36731 (18) | 0.57424 (17) | 0.43743 (16) | 0.0344 (4) | 0.9276 (9) |
N1 | 0.3344 (2) | 0.6609 (2) | 0.5069 (2) | 0.0305 (6) | 0.9276 (9) |
O2 | 0.15555 (19) | 0.61826 (18) | 0.35629 (17) | 0.0362 (5) | 0.9276 (9) |
C1 | 0.2226 (3) | 0.6782 (2) | 0.4602 (2) | 0.0314 (6) | 0.9276 (9) |
C2 | 0.1718 (3) | 0.7641 (3) | 0.5235 (3) | 0.0335 (6) | 0.9276 (9) |
C3 | 0.0508 (3) | 0.7792 (3) | 0.4687 (3) | 0.0402 (7) | 0.9276 (9) |
H3 | 0.005415 | 0.733099 | 0.393366 | 0.048* | 0.9276 (9) |
C4 | −0.0042 (3) | 0.8584 (3) | 0.5202 (4) | 0.0502 (9) | 0.9276 (9) |
H4 | −0.086603 | 0.866715 | 0.481564 | 0.060* | 0.9276 (9) |
C5 | 0.0625 (4) | 0.9261 (3) | 0.6294 (4) | 0.0550 (10) | 0.9276 (9) |
H5 | 0.025976 | 0.982396 | 0.665490 | 0.066* | 0.9276 (9) |
C6 | 0.1820 (3) | 0.9124 (3) | 0.6865 (3) | 0.0479 (8) | 0.9276 (9) |
H6 | 0.225812 | 0.958890 | 0.762110 | 0.057* | 0.9276 (9) |
C7 | 0.2394 (3) | 0.8323 (3) | 0.6359 (3) | 0.0348 (6) | 0.9276 (9) |
O3 | 0.3544 (2) | 0.82499 (18) | 0.69636 (19) | 0.0408 (5) | 0.9276 (9) |
Mn2 | 0.45555 (4) | 0.72084 (3) | 0.66609 (4) | 0.02969 (13) | 0.9276 (9) |
O4 | 0.55221 (18) | 0.61023 (17) | 0.63426 (16) | 0.0354 (5) | 0.9276 (9) |
N2 | 0.6542 (3) | 0.6066 (3) | 0.7316 (2) | 0.0311 (5) | 0.9276 (9) |
O5 | 0.58685 (18) | 0.75588 (16) | 0.81973 (17) | 0.0341 (4) | 0.9276 (9) |
C8 | 0.6678 (3) | 0.6852 (2) | 0.8243 (2) | 0.0282 (5) | 0.9276 (9) |
C9 | 0.7740 (3) | 0.6954 (2) | 0.9320 (2) | 0.0311 (6) | 0.9276 (9) |
C10 | 0.7776 (3) | 0.7720 (3) | 1.0336 (3) | 0.0376 (7) | 0.9276 (9) |
H10 | 0.710856 | 0.813058 | 1.030807 | 0.045* | 0.9276 (9) |
C11 | 0.8760 (4) | 0.7888 (3) | 1.1372 (3) | 0.0433 (8) | 0.9276 (9) |
H11 | 0.877246 | 0.840970 | 1.205149 | 0.052* | 0.9276 (9) |
C12 | 0.9734 (3) | 0.7283 (3) | 1.1409 (3) | 0.0411 (8) | 0.9276 (9) |
H12 | 1.041641 | 0.739355 | 1.211940 | 0.049* | 0.9276 (9) |
C13 | 0.9720 (3) | 0.6520 (3) | 1.0422 (3) | 0.0371 (7) | 0.9276 (9) |
H13 | 1.039585 | 0.611952 | 1.045876 | 0.045* | 0.9276 (9) |
C14 | 0.8715 (3) | 0.6334 (2) | 0.9365 (2) | 0.0327 (6) | 0.9276 (9) |
O6 | 0.87716 (18) | 0.55919 (17) | 0.84463 (17) | 0.0351 (4) | 0.9276 (9) |
O7 | 0.4914 (2) | 0.6448 (2) | 0.2744 (2) | 0.0493 (6) | 0.9276 (9) |
O8 | 0.2903 (2) | 0.62890 (18) | 0.20310 (19) | 0.0416 (5) | 0.9276 (9) |
C15 | 0.3932 (3) | 0.6717 (3) | 0.2175 (3) | 0.0425 (8) | 0.9276 (9) |
C16 | 0.3907 (4) | 0.7686 (3) | 0.1615 (3) | 0.0490 (8) | 0.9276 (9) |
C17 | 0.4971 (4) | 0.8206 (4) | 0.1678 (4) | 0.0609 (10) | 0.9276 (9) |
H17 | 0.571452 | 0.792859 | 0.203596 | 0.073* | 0.9276 (9) |
C18 | 0.4945 (5) | 0.9129 (4) | 0.1219 (4) | 0.0722 (11) | 0.9276 (9) |
H18 | 0.567092 | 0.947097 | 0.124945 | 0.087* | 0.9276 (9) |
C19 | 0.3878 (4) | 0.9554 (4) | 0.0721 (4) | 0.0695 (11) | 0.9276 (9) |
H19 | 0.386444 | 1.019893 | 0.042921 | 0.083* | 0.9276 (9) |
C20 | 0.2836 (4) | 0.9034 (3) | 0.0653 (4) | 0.0623 (10) | 0.9276 (9) |
Cl1 | 0.14996 (15) | 0.96107 (12) | 0.00820 (17) | 0.0925 (5) | 0.9276 (9) |
C21 | 0.2836 (4) | 0.8100 (3) | 0.1093 (3) | 0.0511 (9) | 0.9276 (9) |
H21 | 0.210193 | 0.774962 | 0.103365 | 0.061* | 0.9276 (9) |
Mn1B | 0.7452 (6) | 0.3952 (5) | 0.6294 (5) | 0.0326 (14) | 0.0724 (9) |
O1B | 0.6406 (18) | 0.5042 (16) | 0.6240 (17) | 0.037 (3) | 0.0724 (9) |
N1B | 0.672 (4) | 0.586 (4) | 0.727 (3) | 0.033 (3) | 0.0724 (9) |
O2B | 0.8412 (18) | 0.4978 (17) | 0.7831 (16) | 0.036 (4) | 0.0724 (9) |
C1B | 0.776 (2) | 0.577 (2) | 0.8025 (19) | 0.034 (3) | 0.0724 (9) |
C2B | 0.824 (3) | 0.655 (3) | 0.919 (2) | 0.032 (3) | 0.0724 (9) |
C3B | 0.935 (3) | 0.635 (3) | 0.995 (3) | 0.034 (3) | 0.0724 (9) |
H3B | 0.976449 | 0.576909 | 0.969409 | 0.041* | 0.0724 (9) |
C4B | 0.984 (3) | 0.699 (4) | 1.106 (3) | 0.036 (4) | 0.0724 (9) |
H4B | 1.063759 | 0.691764 | 1.153958 | 0.043* | 0.0724 (9) |
C5B | 0.918 (4) | 0.773 (4) | 1.149 (3) | 0.040 (4) | 0.0724 (9) |
H5B | 0.947815 | 0.807198 | 1.230734 | 0.048* | 0.0724 (9) |
C6B | 0.810 (3) | 0.797 (3) | 1.076 (3) | 0.036 (3) | 0.0724 (9) |
H6B | 0.771559 | 0.857868 | 1.102185 | 0.044* | 0.0724 (9) |
C7B | 0.757 (2) | 0.732 (3) | 0.962 (2) | 0.032 (3) | 0.0724 (9) |
O3B | 0.6462 (18) | 0.7482 (19) | 0.8949 (14) | 0.038 (3) | 0.0724 (9) |
Mn2B | 0.5604 (5) | 0.7006 (5) | 0.7338 (5) | 0.0350 (13) | 0.0724 (9) |
O4B | 0.4731 (17) | 0.6419 (17) | 0.5750 (13) | 0.033 (3) | 0.0724 (9) |
N2B | 0.362 (2) | 0.683 (3) | 0.538 (2) | 0.030 (3) | 0.0724 (9) |
O5B | 0.4275 (17) | 0.7945 (18) | 0.7235 (16) | 0.035 (3) | 0.0724 (9) |
C8B | 0.3431 (19) | 0.754 (2) | 0.6197 (19) | 0.032 (3) | 0.0724 (9) |
C9B | 0.225 (2) | 0.797 (3) | 0.588 (3) | 0.035 (3) | 0.0724 (9) |
C10B | 0.218 (3) | 0.887 (4) | 0.674 (3) | 0.043 (3) | 0.0724 (9) |
H10B | 0.288680 | 0.919778 | 0.740071 | 0.051* | 0.0724 (9) |
C11B | 0.111 (4) | 0.926 (4) | 0.664 (4) | 0.049 (4) | 0.0724 (9) |
H11B | 0.101534 | 0.974617 | 0.728600 | 0.059* | 0.0724 (9) |
C12B | 0.016 (4) | 0.895 (4) | 0.556 (4) | 0.047 (4) | 0.0724 (9) |
H12B | −0.053806 | 0.934502 | 0.543132 | 0.056* | 0.0724 (9) |
C13B | 0.020 (3) | 0.808 (4) | 0.469 (4) | 0.040 (4) | 0.0724 (9) |
H13B | −0.048873 | 0.782822 | 0.398704 | 0.048* | 0.0724 (9) |
C14B | 0.127 (3) | 0.758 (3) | 0.484 (2) | 0.035 (3) | 0.0724 (9) |
O6B | 0.129 (2) | 0.677 (2) | 0.3929 (19) | 0.037 (3) | 0.0724 (9) |
O7B | 0.490 (3) | 0.696 (3) | 0.318 (3) | 0.051 (4) | 0.0724 (9) |
O8B | 0.300 (2) | 0.709 (2) | 0.276 (2) | 0.047 (4) | 0.0724 (9) |
C15B | 0.390 (3) | 0.696 (3) | 0.241 (3) | 0.047 (3) | 0.0724 (9) |
C16B | 0.382 (3) | 0.7623 (18) | 0.1506 (19) | 0.051 (3) | 0.0724 (9) |
C17B | 0.470 (3) | 0.780 (2) | 0.108 (2) | 0.054 (3) | 0.0724 (9) |
H17B | 0.543708 | 0.748879 | 0.135972 | 0.065* | 0.0724 (9) |
C18B | 0.452 (3) | 0.842 (3) | 0.025 (3) | 0.060 (3) | 0.0724 (9) |
H18B | 0.513237 | 0.853317 | −0.003499 | 0.071* | 0.0724 (9) |
C19B | 0.345 (3) | 0.887 (2) | −0.016 (3) | 0.065 (4) | 0.0724 (9) |
H19B | 0.331301 | 0.929325 | −0.072229 | 0.078* | 0.0724 (9) |
C20B | 0.257 (2) | 0.8705 (18) | 0.025 (2) | 0.070 (3) | 0.0724 (9) |
Cl1B | 0.115 (2) | 0.9218 (18) | −0.018 (3) | 0.0925 (5) | 0.0724 (9) |
C21B | 0.275 (3) | 0.8083 (19) | 0.108 (2) | 0.056 (4) | 0.0724 (9) |
H21B | 0.213524 | 0.797456 | 0.135697 | 0.067* | 0.0724 (9) |
O9 | 0.5419 (5) | 0.8294 (3) | 0.5924 (3) | 0.0481 (10) | 0.799 (3) |
C22 | 0.6216 (4) | 0.9054 (4) | 0.6379 (4) | 0.0489 (10) | 0.799 (3) |
H22 | 0.653529 | 0.928859 | 0.720848 | 0.059* | 0.799 (3) |
N3 | 0.6678 (6) | 0.9585 (6) | 0.5808 (6) | 0.0517 (10) | 0.799 (3) |
C23 | 0.6266 (5) | 0.9227 (5) | 0.4543 (5) | 0.0600 (12) | 0.799 (3) |
H23A | 0.561726 | 0.861942 | 0.424876 | 0.090* | 0.799 (3) |
H23B | 0.693378 | 0.896688 | 0.432353 | 0.090* | 0.799 (3) |
H23C | 0.596737 | 0.985511 | 0.420197 | 0.090* | 0.799 (3) |
C24 | 0.7588 (6) | 1.0515 (5) | 0.6389 (6) | 0.0757 (15) | 0.799 (3) |
H24A | 0.821658 | 1.042275 | 0.606856 | 0.113* | 0.799 (3) |
H24B | 0.793968 | 1.055163 | 0.722846 | 0.113* | 0.799 (3) |
H24C | 0.722857 | 1.120618 | 0.626793 | 0.113* | 0.799 (3) |
O9B | 0.660 (3) | 0.834 (2) | 0.700 (2) | 0.049 (4) | 0.0724 (9) |
C22B | 0.632 (5) | 0.861 (4) | 0.609 (3) | 0.052 (3) | 0.0724 (9) |
H22B | 0.571330 | 0.812729 | 0.542712 | 0.062* | 0.0724 (9) |
N3B | 0.677 (6) | 0.951 (7) | 0.590 (5) | 0.058 (3) | 0.0724 (9) |
C23B | 0.796 (4) | 1.006 (5) | 0.676 (4) | 0.064 (4) | 0.0724 (9) |
H23D | 0.818178 | 0.975947 | 0.745556 | 0.097* | 0.0724 (9) |
H23E | 0.791073 | 1.086409 | 0.698493 | 0.097* | 0.0724 (9) |
H23F | 0.856079 | 0.992314 | 0.641292 | 0.097* | 0.0724 (9) |
C24B | 0.642 (6) | 0.973 (5) | 0.477 (4) | 0.060 (3) | 0.0724 (9) |
H24D | 0.588667 | 0.910268 | 0.418078 | 0.089* | 0.0724 (9) |
H24E | 0.713852 | 0.984754 | 0.459956 | 0.089* | 0.0724 (9) |
H24F | 0.600370 | 1.040785 | 0.476374 | 0.089* | 0.0724 (9) |
O9C | 0.548 (4) | 0.856 (3) | 0.622 (2) | 0.047 (3) | 0.129 (3) |
C22C | 0.565 (2) | 0.8569 (19) | 0.534 (2) | 0.052 (3) | 0.129 (3) |
H22C | 0.528704 | 0.794608 | 0.469842 | 0.063* | 0.129 (3) |
N3C | 0.629 (3) | 0.9370 (19) | 0.518 (3) | 0.055 (3) | 0.129 (3) |
C23C | 0.635 (3) | 0.924 (3) | 0.401 (2) | 0.061 (4) | 0.129 (3) |
H23G | 0.631105 | 0.844936 | 0.364179 | 0.091* | 0.129 (3) |
H23H | 0.710969 | 0.962629 | 0.409399 | 0.091* | 0.129 (3) |
H23I | 0.567681 | 0.956855 | 0.351625 | 0.091* | 0.129 (3) |
C24C | 0.682 (3) | 1.042 (2) | 0.598 (3) | 0.063 (3) | 0.129 (3) |
H24G | 0.769182 | 1.046028 | 0.621857 | 0.094* | 0.129 (3) |
H24H | 0.660782 | 1.049299 | 0.666440 | 0.094* | 0.129 (3) |
H24I | 0.651117 | 1.101618 | 0.559181 | 0.094* | 0.129 (3) |
O10 | 0.3646 (15) | 0.5947 (13) | 0.7207 (11) | 0.050 (2) | 0.498 (3) |
C25 | 0.3844 (9) | 0.5822 (9) | 0.8165 (9) | 0.0508 (17) | 0.498 (3) |
H25 | 0.444775 | 0.633788 | 0.878917 | 0.061* | 0.498 (3) |
N4 | 0.3337 (8) | 0.5069 (8) | 0.8461 (7) | 0.0573 (16) | 0.498 (3) |
C26 | 0.2464 (14) | 0.4197 (11) | 0.7651 (10) | 0.061 (2) | 0.498 (3) |
H26A | 0.239360 | 0.419362 | 0.685592 | 0.074* | 0.498 (3) |
H26B | 0.168689 | 0.431241 | 0.771828 | 0.074* | 0.498 (3) |
H26C | 0.270784 | 0.348077 | 0.781915 | 0.074* | 0.498 (3) |
C27 | 0.3757 (10) | 0.4926 (8) | 0.9663 (7) | 0.078 (2) | 0.498 (3) |
H27A | 0.307397 | 0.490705 | 0.990550 | 0.118* | 0.498 (3) |
H27B | 0.435119 | 0.555054 | 1.019088 | 0.118* | 0.498 (3) |
H27C | 0.412480 | 0.422581 | 0.969352 | 0.118* | 0.498 (3) |
O10B | 0.430 (3) | 0.565 (3) | 0.746 (3) | 0.052 (3) | 0.0724 (9) |
C25B | 0.403 (3) | 0.574 (4) | 0.829 (3) | 0.054 (3) | 0.0724 (9) |
H25B | 0.425482 | 0.645023 | 0.882924 | 0.064* | 0.0724 (9) |
N4B | 0.346 (3) | 0.500 (4) | 0.855 (3) | 0.061 (3) | 0.0724 (9) |
C26B | 0.304 (6) | 0.389 (4) | 0.786 (4) | 0.060 (4) | 0.0724 (9) |
H26D | 0.268902 | 0.389297 | 0.702961 | 0.072* | 0.0724 (9) |
H26E | 0.243759 | 0.357363 | 0.808227 | 0.072* | 0.0724 (9) |
H26F | 0.371986 | 0.343190 | 0.798921 | 0.072* | 0.0724 (9) |
C27B | 0.320 (6) | 0.525 (5) | 0.961 (4) | 0.064 (4) | 0.0724 (9) |
H27D | 0.376487 | 0.586970 | 1.018656 | 0.096* | 0.0724 (9) |
H27E | 0.327125 | 0.459207 | 0.992693 | 0.096* | 0.0724 (9) |
H27F | 0.237628 | 0.546113 | 0.941661 | 0.096* | 0.0724 (9) |
O10C | 0.3646 (16) | 0.5782 (15) | 0.7088 (13) | 0.044 (2) | 0.430 (3) |
C25C | 0.3444 (9) | 0.5894 (10) | 0.7974 (11) | 0.055 (2) | 0.430 (3) |
H25C | 0.372376 | 0.658121 | 0.854651 | 0.066* | 0.430 (3) |
N4C | 0.2856 (7) | 0.5110 (8) | 0.8186 (8) | 0.0576 (18) | 0.430 (3) |
C26C | 0.2425 (17) | 0.4073 (12) | 0.7344 (10) | 0.057 (2) | 0.430 (3) |
H26G | 0.211898 | 0.420372 | 0.655676 | 0.068* | 0.430 (3) |
H26H | 0.177617 | 0.370439 | 0.747059 | 0.068* | 0.430 (3) |
H26I | 0.308084 | 0.359783 | 0.742299 | 0.068* | 0.430 (3) |
C27C | 0.2624 (11) | 0.5265 (10) | 0.9256 (8) | 0.078 (2) | 0.430 (3) |
H27G | 0.176493 | 0.531502 | 0.907383 | 0.117* | 0.430 (3) |
H27H | 0.308219 | 0.595349 | 0.981014 | 0.117* | 0.430 (3) |
H27I | 0.287025 | 0.463077 | 0.960265 | 0.117* | 0.430 (3) |
O11 | 0.7624 (12) | 0.6718 (11) | 0.5247 (13) | 0.070 (2) | 0.516 (5) |
C28 | 0.8618 (9) | 0.6462 (9) | 0.5798 (8) | 0.081 (2) | 0.516 (5) |
H28 | 0.888305 | 0.581081 | 0.544658 | 0.098* | 0.516 (5) |
N5 | 0.9360 (7) | 0.7053 (7) | 0.6879 (6) | 0.0660 (17) | 0.516 (5) |
C29 | 0.9012 (9) | 0.7930 (8) | 0.7480 (8) | 0.085 (2) | 0.516 (5) |
H29A | 0.962890 | 0.818732 | 0.826930 | 0.102* | 0.516 (5) |
H29B | 0.825322 | 0.770472 | 0.753081 | 0.102* | 0.516 (5) |
H29C | 0.889915 | 0.853440 | 0.707767 | 0.102* | 0.516 (5) |
C30 | 1.0409 (11) | 0.7016 (12) | 0.7730 (12) | 0.111 (3) | 0.516 (5) |
H30A | 1.049979 | 0.759235 | 0.843300 | 0.133* | 0.516 (5) |
H30B | 1.106599 | 0.714629 | 0.747737 | 0.133* | 0.516 (5) |
H30C | 1.043252 | 0.628128 | 0.790383 | 0.133* | 0.516 (5) |
O11B | 0.7653 (12) | 0.6424 (12) | 0.5394 (12) | 0.071 (3) | 0.484 (5) |
C28B | 0.8447 (8) | 0.6931 (9) | 0.6316 (8) | 0.0738 (19) | 0.484 (5) |
H28B | 0.833496 | 0.757837 | 0.681652 | 0.089* | 0.484 (5) |
N5B | 0.9554 (8) | 0.6444 (9) | 0.6556 (9) | 0.085 (2) | 0.484 (5) |
C29B | 0.9812 (11) | 0.5603 (10) | 0.5813 (10) | 0.101 (3) | 0.484 (5) |
H29D | 0.998150 | 0.495775 | 0.615537 | 0.121* | 0.484 (5) |
H29E | 1.051586 | 0.585401 | 0.568425 | 0.121* | 0.484 (5) |
H29F | 0.912325 | 0.539235 | 0.506523 | 0.121* | 0.484 (5) |
C30B | 1.0546 (10) | 0.6572 (10) | 0.7364 (10) | 0.083 (2) | 0.484 (5) |
H30D | 1.109659 | 0.611626 | 0.709900 | 0.100* | 0.484 (5) |
H30E | 1.046275 | 0.634324 | 0.802484 | 0.100* | 0.484 (5) |
H30F | 1.086556 | 0.735893 | 0.760885 | 0.100* | 0.484 (5) |
U11 | U22 | U33 | U12 | U13 | U23 | |
Na1 | 0.0352 (6) | 0.0476 (6) | 0.0379 (6) | −0.0037 (5) | 0.0062 (5) | 0.0175 (5) |
Mn1 | 0.0276 (2) | 0.0299 (2) | 0.0214 (2) | −0.00225 (18) | 0.00067 (18) | 0.00714 (17) |
O1 | 0.0329 (11) | 0.0366 (10) | 0.0249 (9) | 0.0039 (8) | 0.0045 (8) | 0.0014 (8) |
N1 | 0.0294 (13) | 0.0317 (14) | 0.0247 (13) | 0.0010 (11) | 0.0054 (10) | 0.0048 (10) |
O2 | 0.0320 (12) | 0.0387 (11) | 0.0277 (10) | 0.0003 (9) | 0.0011 (9) | 0.0058 (8) |
C1 | 0.0313 (14) | 0.0330 (13) | 0.0267 (12) | −0.0014 (11) | 0.0049 (11) | 0.0118 (10) |
C2 | 0.0333 (16) | 0.0316 (13) | 0.0340 (15) | −0.0014 (12) | 0.0096 (12) | 0.0109 (12) |
C3 | 0.0362 (18) | 0.0388 (17) | 0.0414 (15) | 0.0029 (13) | 0.0102 (14) | 0.0093 (13) |
C4 | 0.0359 (18) | 0.046 (2) | 0.057 (2) | 0.0055 (15) | 0.0095 (16) | 0.0043 (16) |
C5 | 0.040 (2) | 0.0463 (18) | 0.066 (2) | 0.0065 (17) | 0.0161 (18) | −0.0051 (18) |
C6 | 0.0374 (19) | 0.0424 (18) | 0.0506 (18) | 0.0011 (15) | 0.0107 (16) | −0.0041 (15) |
C7 | 0.0334 (15) | 0.0308 (14) | 0.0375 (15) | 0.0004 (12) | 0.0106 (13) | 0.0081 (12) |
O3 | 0.0346 (11) | 0.0403 (11) | 0.0347 (11) | 0.0007 (9) | 0.0042 (9) | −0.0004 (9) |
Mn2 | 0.0302 (3) | 0.0294 (2) | 0.0228 (2) | −0.00059 (18) | 0.00305 (18) | 0.00582 (17) |
O4 | 0.0301 (10) | 0.0379 (10) | 0.0232 (9) | 0.0036 (8) | −0.0044 (8) | 0.0035 (8) |
N2 | 0.0299 (14) | 0.0313 (16) | 0.0221 (11) | −0.0011 (10) | −0.0012 (10) | 0.0066 (9) |
O5 | 0.0354 (11) | 0.0318 (10) | 0.0268 (10) | −0.0016 (8) | 0.0036 (9) | 0.0052 (8) |
C8 | 0.0324 (14) | 0.0261 (12) | 0.0225 (11) | −0.0014 (10) | 0.0050 (10) | 0.0086 (9) |
C9 | 0.0330 (15) | 0.0289 (14) | 0.0252 (13) | −0.0055 (11) | 0.0026 (12) | 0.0095 (11) |
C10 | 0.0452 (18) | 0.0338 (15) | 0.0247 (15) | −0.0036 (13) | 0.0028 (13) | 0.0078 (12) |
C11 | 0.054 (2) | 0.0376 (17) | 0.0245 (15) | −0.0037 (15) | 0.0004 (15) | 0.0060 (12) |
C12 | 0.0431 (18) | 0.0389 (19) | 0.0249 (15) | −0.0089 (15) | −0.0050 (14) | 0.0074 (12) |
C13 | 0.0368 (17) | 0.0365 (15) | 0.0255 (15) | −0.0095 (13) | −0.0036 (12) | 0.0108 (13) |
C14 | 0.0335 (16) | 0.0305 (13) | 0.0234 (13) | −0.0082 (11) | −0.0028 (12) | 0.0100 (11) |
O6 | 0.0314 (11) | 0.0370 (10) | 0.0260 (10) | −0.0012 (8) | −0.0001 (8) | 0.0060 (8) |
O7 | 0.0480 (14) | 0.0542 (15) | 0.0490 (14) | 0.0048 (12) | 0.0149 (12) | 0.0253 (12) |
O8 | 0.0453 (13) | 0.0394 (11) | 0.0360 (11) | −0.0052 (10) | 0.0067 (10) | 0.0172 (9) |
C15 | 0.0537 (19) | 0.0391 (16) | 0.0358 (16) | 0.0008 (15) | 0.0160 (14) | 0.0133 (13) |
C16 | 0.056 (2) | 0.0463 (17) | 0.0471 (17) | −0.0025 (15) | 0.0187 (15) | 0.0193 (14) |
C17 | 0.064 (2) | 0.062 (2) | 0.062 (2) | −0.0036 (18) | 0.0241 (19) | 0.0258 (18) |
C18 | 0.080 (3) | 0.069 (2) | 0.076 (3) | −0.012 (2) | 0.032 (2) | 0.031 (2) |
C19 | 0.090 (3) | 0.055 (2) | 0.076 (2) | −0.002 (2) | 0.036 (2) | 0.0341 (19) |
C20 | 0.075 (2) | 0.0500 (19) | 0.067 (2) | 0.0059 (18) | 0.0235 (19) | 0.0303 (17) |
Cl1 | 0.0912 (11) | 0.0753 (9) | 0.1192 (12) | 0.0196 (7) | 0.0257 (9) | 0.0640 (10) |
C21 | 0.058 (2) | 0.0462 (17) | 0.0495 (18) | −0.0017 (16) | 0.0162 (16) | 0.0212 (15) |
Mn1B | 0.035 (3) | 0.030 (3) | 0.026 (3) | 0.005 (2) | 0.004 (2) | 0.008 (2) |
O1B | 0.032 (5) | 0.035 (5) | 0.028 (5) | −0.003 (5) | −0.004 (5) | 0.005 (5) |
N1B | 0.031 (5) | 0.032 (5) | 0.024 (4) | 0.000 (4) | −0.002 (4) | 0.007 (4) |
O2B | 0.030 (6) | 0.038 (6) | 0.027 (6) | 0.003 (5) | −0.004 (5) | 0.006 (5) |
C1B | 0.034 (4) | 0.032 (4) | 0.024 (4) | −0.002 (4) | −0.001 (4) | 0.006 (4) |
C2B | 0.032 (4) | 0.032 (4) | 0.022 (4) | −0.004 (4) | −0.001 (4) | 0.008 (4) |
C3B | 0.036 (5) | 0.034 (4) | 0.023 (5) | −0.005 (4) | −0.002 (4) | 0.008 (4) |
C4B | 0.041 (5) | 0.034 (5) | 0.023 (5) | −0.002 (5) | −0.001 (5) | 0.009 (5) |
C5B | 0.045 (5) | 0.037 (5) | 0.025 (5) | −0.004 (5) | −0.002 (5) | 0.007 (5) |
C6B | 0.041 (5) | 0.035 (5) | 0.024 (5) | −0.004 (5) | 0.002 (5) | 0.007 (5) |
C7B | 0.034 (4) | 0.029 (4) | 0.024 (4) | −0.002 (4) | 0.002 (4) | 0.008 (4) |
O3B | 0.038 (4) | 0.035 (4) | 0.030 (4) | 0.000 (4) | 0.002 (4) | 0.006 (4) |
Mn2B | 0.033 (2) | 0.034 (2) | 0.030 (2) | 0.005 (2) | 0.004 (2) | 0.006 (2) |
O4B | 0.030 (4) | 0.032 (4) | 0.027 (4) | 0.007 (4) | 0.003 (4) | 0.002 (4) |
N2B | 0.029 (4) | 0.032 (4) | 0.025 (4) | 0.002 (4) | 0.007 (4) | 0.005 (4) |
O5B | 0.036 (5) | 0.032 (5) | 0.025 (4) | 0.005 (4) | 0.009 (4) | −0.008 (4) |
C8B | 0.030 (4) | 0.031 (4) | 0.029 (4) | 0.000 (4) | 0.007 (4) | 0.006 (4) |
C9B | 0.032 (4) | 0.034 (4) | 0.035 (4) | 0.001 (4) | 0.009 (4) | 0.006 (4) |
C10B | 0.035 (5) | 0.039 (5) | 0.046 (5) | 0.003 (5) | 0.011 (5) | −0.001 (4) |
C11B | 0.037 (5) | 0.041 (5) | 0.054 (5) | 0.005 (5) | 0.009 (5) | −0.003 (5) |
C12B | 0.037 (5) | 0.041 (5) | 0.052 (5) | 0.005 (5) | 0.011 (5) | 0.002 (5) |
C13B | 0.034 (5) | 0.037 (5) | 0.043 (5) | 0.003 (5) | 0.010 (5) | 0.008 (5) |
C14B | 0.033 (4) | 0.034 (4) | 0.035 (4) | 0.000 (4) | 0.010 (4) | 0.010 (4) |
O6B | 0.036 (5) | 0.036 (5) | 0.033 (5) | 0.002 (5) | 0.005 (4) | 0.009 (4) |
O7B | 0.055 (6) | 0.048 (6) | 0.047 (6) | 0.000 (6) | 0.012 (6) | 0.021 (6) |
O8B | 0.053 (6) | 0.042 (6) | 0.044 (6) | 0.001 (6) | 0.012 (6) | 0.018 (5) |
C15B | 0.053 (4) | 0.046 (4) | 0.044 (4) | −0.001 (4) | 0.016 (4) | 0.021 (4) |
C16B | 0.059 (4) | 0.049 (4) | 0.051 (4) | −0.001 (4) | 0.020 (4) | 0.022 (4) |
C17B | 0.063 (5) | 0.055 (5) | 0.057 (5) | −0.005 (5) | 0.029 (5) | 0.028 (5) |
C18B | 0.072 (5) | 0.058 (5) | 0.065 (5) | −0.007 (5) | 0.035 (5) | 0.032 (5) |
C19B | 0.079 (5) | 0.057 (5) | 0.071 (5) | −0.003 (5) | 0.032 (5) | 0.034 (5) |
C20B | 0.079 (4) | 0.059 (4) | 0.081 (4) | 0.004 (4) | 0.026 (4) | 0.040 (4) |
Cl1B | 0.0912 (11) | 0.0753 (9) | 0.1192 (12) | 0.0196 (7) | 0.0257 (9) | 0.0640 (10) |
C21B | 0.065 (5) | 0.050 (5) | 0.058 (5) | 0.001 (5) | 0.021 (5) | 0.026 (5) |
O9 | 0.0485 (17) | 0.051 (2) | 0.044 (2) | −0.0092 (17) | 0.0126 (18) | 0.0199 (15) |
C22 | 0.051 (2) | 0.049 (2) | 0.046 (2) | −0.0063 (19) | 0.0210 (17) | 0.0076 (17) |
N3 | 0.053 (2) | 0.050 (2) | 0.056 (2) | −0.0056 (17) | 0.0258 (17) | 0.0119 (16) |
C23 | 0.062 (3) | 0.063 (2) | 0.057 (3) | −0.004 (2) | 0.019 (2) | 0.024 (2) |
C24 | 0.071 (3) | 0.069 (3) | 0.083 (3) | −0.019 (3) | 0.033 (3) | 0.006 (3) |
O9B | 0.050 (5) | 0.046 (5) | 0.048 (5) | −0.002 (5) | 0.015 (5) | 0.014 (5) |
C22B | 0.053 (4) | 0.051 (4) | 0.051 (4) | −0.005 (4) | 0.019 (4) | 0.014 (4) |
N3B | 0.057 (4) | 0.057 (4) | 0.059 (4) | −0.008 (4) | 0.024 (4) | 0.013 (4) |
C23B | 0.061 (6) | 0.062 (6) | 0.067 (6) | −0.010 (6) | 0.025 (6) | 0.010 (6) |
C24B | 0.060 (5) | 0.058 (5) | 0.060 (5) | −0.005 (5) | 0.021 (5) | 0.015 (5) |
O9C | 0.051 (5) | 0.044 (5) | 0.046 (5) | −0.001 (5) | 0.015 (5) | 0.018 (5) |
C22C | 0.054 (4) | 0.051 (4) | 0.053 (4) | −0.005 (4) | 0.020 (4) | 0.015 (4) |
N3C | 0.057 (4) | 0.055 (4) | 0.058 (4) | −0.007 (4) | 0.025 (4) | 0.015 (4) |
C23C | 0.063 (6) | 0.059 (6) | 0.061 (6) | 0.000 (6) | 0.023 (6) | 0.020 (6) |
C24C | 0.060 (4) | 0.062 (4) | 0.063 (4) | −0.007 (4) | 0.022 (4) | 0.013 (4) |
O10 | 0.052 (3) | 0.047 (4) | 0.045 (4) | −0.013 (3) | 0.008 (3) | 0.017 (3) |
C25 | 0.067 (4) | 0.047 (3) | 0.041 (3) | −0.011 (3) | 0.025 (3) | 0.010 (2) |
N4 | 0.082 (4) | 0.049 (2) | 0.050 (3) | −0.012 (3) | 0.035 (3) | 0.012 (2) |
C26 | 0.075 (4) | 0.057 (4) | 0.058 (5) | −0.011 (3) | 0.034 (4) | 0.011 (4) |
C27 | 0.111 (5) | 0.072 (4) | 0.053 (3) | −0.022 (4) | 0.036 (4) | 0.012 (3) |
O10B | 0.063 (5) | 0.049 (5) | 0.042 (5) | −0.012 (5) | 0.019 (5) | 0.010 (5) |
C25B | 0.068 (4) | 0.049 (4) | 0.043 (4) | −0.012 (4) | 0.022 (4) | 0.010 (4) |
N4B | 0.082 (4) | 0.055 (4) | 0.048 (4) | −0.016 (4) | 0.032 (4) | 0.009 (4) |
C26B | 0.080 (6) | 0.057 (5) | 0.049 (5) | −0.015 (5) | 0.034 (5) | 0.009 (5) |
C27B | 0.090 (6) | 0.058 (5) | 0.048 (5) | −0.016 (5) | 0.034 (5) | 0.010 (5) |
O10C | 0.050 (3) | 0.044 (4) | 0.036 (3) | −0.008 (3) | 0.015 (3) | 0.014 (3) |
C25C | 0.069 (4) | 0.049 (3) | 0.044 (4) | −0.015 (3) | 0.019 (3) | 0.009 (3) |
N4C | 0.080 (4) | 0.053 (3) | 0.042 (3) | −0.018 (3) | 0.029 (3) | 0.007 (3) |
C26C | 0.077 (4) | 0.058 (4) | 0.041 (4) | −0.019 (4) | 0.036 (4) | 0.002 (3) |
C27C | 0.110 (5) | 0.069 (4) | 0.054 (4) | −0.025 (4) | 0.038 (4) | 0.003 (3) |
O11 | 0.061 (3) | 0.075 (5) | 0.073 (4) | −0.030 (3) | 0.024 (3) | 0.020 (3) |
C28 | 0.083 (4) | 0.086 (4) | 0.078 (4) | −0.026 (4) | 0.033 (3) | 0.024 (3) |
N5 | 0.068 (3) | 0.075 (4) | 0.058 (3) | −0.018 (3) | 0.025 (3) | 0.025 (3) |
C29 | 0.087 (5) | 0.091 (5) | 0.081 (5) | −0.015 (4) | 0.034 (4) | 0.028 (4) |
C30 | 0.098 (5) | 0.114 (6) | 0.110 (6) | −0.022 (5) | 0.025 (5) | 0.035 (5) |
O11B | 0.059 (4) | 0.089 (6) | 0.060 (4) | −0.041 (4) | 0.023 (3) | 0.008 (4) |
C28B | 0.081 (4) | 0.083 (4) | 0.063 (4) | −0.031 (4) | 0.037 (3) | 0.014 (3) |
N5B | 0.085 (4) | 0.088 (5) | 0.084 (4) | −0.020 (4) | 0.029 (3) | 0.035 (4) |
C29B | 0.100 (5) | 0.103 (6) | 0.114 (6) | −0.006 (5) | 0.047 (5) | 0.043 (5) |
C30B | 0.078 (4) | 0.086 (5) | 0.104 (5) | 0.011 (4) | 0.046 (4) | 0.042 (4) |
Na1—O11B | 2.272 (12) | C13B—C14B | 1.409 (19) |
Na1—O7 | 2.347 (3) | C13B—H13B | 0.9500 |
Na1—O11 | 2.357 (12) | C14B—O6B | 1.351 (18) |
Na1—O7B | 2.38 (3) | O7B—C15B | 1.241 (19) |
Na1—O4B | 2.430 (19) | O8B—C15B | 1.307 (19) |
Na1—O1 | 2.431 (2) | C15B—C16B | 1.525 (18) |
Na1—O1Bi | 2.46 (2) | C16B—C21B | 1.381 (18) |
Na1—O4i | 2.465 (2) | C16B—C17B | 1.392 (19) |
Na1—O4 | 2.498 (2) | C17B—C18B | 1.395 (19) |
Na1—O1B | 2.51 (2) | C17B—H17B | 0.9500 |
Na1—O10Bi | 2.57 (3) | C18B—C19B | 1.38 (2) |
Na1—O1i | 2.585 (2) | C18B—H18B | 0.9500 |
Mn1—O6i | 1.852 (2) | C19B—C20B | 1.367 (19) |
Mn1—O1 | 1.873 (2) | C19B—H19B | 0.9500 |
Mn1—O2 | 1.960 (2) | C20B—C21B | 1.392 (19) |
Mn1—N2i | 1.974 (3) | C20B—Cl1B | 1.760 (18) |
Mn1—O8 | 2.063 (2) | C21B—H21B | 0.9500 |
O1—N1 | 1.389 (3) | O9—C22 | 1.211 (6) |
N1—C1 | 1.299 (4) | C22—N3 | 1.329 (6) |
N1—Mn2 | 1.973 (2) | C22—H22 | 0.9500 |
O2—C1 | 1.306 (3) | N3—C24 | 1.437 (7) |
C1—C2 | 1.465 (4) | N3—C23 | 1.453 (8) |
C2—C3 | 1.400 (5) | C23—H23A | 0.9800 |
C2—C7 | 1.414 (4) | C23—H23B | 0.9800 |
C3—C4 | 1.370 (5) | C23—H23C | 0.9800 |
C3—H3 | 0.9500 | C24—H24A | 0.9800 |
C4—C5 | 1.383 (5) | C24—H24B | 0.9800 |
C4—H4 | 0.9500 | C24—H24C | 0.9800 |
C5—C6 | 1.384 (5) | O9B—C22B | 1.20 (2) |
C5—H5 | 0.9500 | C22B—N3B | 1.34 (2) |
C6—C7 | 1.392 (5) | C22B—H22B | 0.9500 |
C6—H6 | 0.9500 | N3B—C24B | 1.43 (2) |
C7—O3 | 1.328 (4) | N3B—C23B | 1.48 (2) |
O3—Mn2 | 1.859 (2) | C23B—H23D | 0.9800 |
Mn2—O4 | 1.879 (2) | C23B—H23E | 0.9800 |
Mn2—O5 | 1.955 (2) | C23B—H23F | 0.9800 |
Mn2—O9 | 2.236 (4) | C24B—H24D | 0.9800 |
Mn2—O10 | 2.261 (15) | C24B—H24E | 0.9800 |
O4—N2 | 1.394 (3) | C24B—H24F | 0.9800 |
N2—C8 | 1.305 (4) | O9C—C22C | 1.208 (18) |
O5—C8 | 1.311 (3) | C22C—N3C | 1.348 (17) |
C8—C9 | 1.467 (4) | C22C—H22C | 0.9500 |
C9—C14 | 1.401 (4) | N3C—C24C | 1.419 (19) |
C9—C10 | 1.406 (4) | N3C—C23C | 1.49 (2) |
C10—C11 | 1.378 (5) | C23C—H23G | 0.9800 |
C10—H10 | 0.9500 | C23C—H23H | 0.9800 |
C11—C12 | 1.392 (5) | C23C—H23I | 0.9800 |
C11—H11 | 0.9500 | C24C—H24G | 0.9800 |
C12—C13 | 1.385 (5) | C24C—H24H | 0.9800 |
C12—H12 | 0.9500 | C24C—H24I | 0.9800 |
C13—C14 | 1.405 (4) | O10—C25 | 1.196 (10) |
C13—H13 | 0.9500 | C25—N4 | 1.301 (9) |
C14—O6 | 1.339 (4) | C25—H25 | 0.9500 |
O7—C15 | 1.232 (4) | N4—C26 | 1.417 (11) |
O8—C15 | 1.274 (4) | N4—C27 | 1.472 (9) |
C15—C16 | 1.518 (4) | C26—H26A | 0.9800 |
C16—C21 | 1.380 (5) | C26—H26B | 0.9800 |
C16—C17 | 1.394 (6) | C26—H26C | 0.9800 |
C17—C18 | 1.389 (6) | C27—H27A | 0.9800 |
C17—H17 | 0.9500 | C27—H27B | 0.9800 |
C18—C19 | 1.376 (7) | C27—H27C | 0.9800 |
C18—H18 | 0.9500 | O10B—C25B | 1.197 (18) |
C19—C20 | 1.367 (6) | C25B—N4B | 1.305 (17) |
C19—H19 | 0.9500 | C25B—H25B | 0.9500 |
C20—C21 | 1.390 (5) | N4B—C26B | 1.426 (18) |
C20—Cl1 | 1.739 (4) | N4B—C27B | 1.461 (17) |
C21—H21 | 0.9500 | C26B—H26D | 0.9800 |
Mn1B—O6Bi | 1.85 (3) | C26B—H26E | 0.9800 |
Mn1B—O1B | 1.852 (15) | C26B—H26F | 0.9800 |
Mn1B—O2B | 1.988 (16) | C27B—H27D | 0.9800 |
Mn1B—N2Bi | 2.04 (2) | C27B—H27E | 0.9800 |
Mn1B—O8Bi | 2.13 (3) | C27B—H27F | 0.9800 |
O1B—N1B | 1.378 (18) | O10C—C25C | 1.214 (12) |
N1B—C1B | 1.290 (18) | C25C—N4C | 1.324 (10) |
N1B—Mn2B | 1.981 (15) | C25C—H25C | 0.9500 |
O2B—C1B | 1.299 (17) | N4C—C26C | 1.422 (11) |
C1B—C2B | 1.472 (17) | N4C—C27C | 1.456 (10) |
C2B—C3B | 1.394 (19) | C26C—H26G | 0.9800 |
C2B—C7B | 1.395 (18) | C26C—H26H | 0.9800 |
C3B—C4B | 1.35 (2) | C26C—H26I | 0.9800 |
C3B—H3B | 0.9500 | C27C—H27G | 0.9800 |
C4B—C5B | 1.37 (2) | C27C—H27H | 0.9800 |
C4B—H4B | 0.9500 | C27C—H27I | 0.9800 |
C5B—C6B | 1.38 (2) | O11—C28 | 1.230 (14) |
C5B—H5B | 0.9500 | C28—N5 | 1.359 (10) |
C6B—C7B | 1.393 (19) | C28—H28 | 0.9500 |
C6B—H6B | 0.9500 | N5—C30 | 1.335 (11) |
C7B—O3B | 1.342 (18) | N5—C29 | 1.347 (11) |
O3B—Mn2B | 1.867 (15) | C29—H29A | 0.9800 |
Mn2B—O4B | 1.860 (15) | C29—H29B | 0.9800 |
Mn2B—O5B | 1.971 (15) | C29—H29C | 0.9800 |
Mn2B—O9B | 2.233 (18) | C30—H30A | 0.9800 |
Mn2B—O10B | 2.35 (3) | C30—H30B | 0.9800 |
O4B—N2B | 1.388 (18) | C30—H30C | 0.9800 |
N2B—C8B | 1.291 (18) | O11B—C28B | 1.229 (13) |
O5B—C8B | 1.314 (18) | C28B—N5B | 1.427 (12) |
C8B—C9B | 1.470 (17) | C28B—H28B | 0.9500 |
C9B—C14B | 1.388 (18) | N5B—C30B | 1.234 (11) |
C9B—C10B | 1.402 (19) | N5B—C29B | 1.362 (12) |
C10B—C11B | 1.36 (2) | C29B—H29D | 0.9800 |
C10B—H10B | 0.9500 | C29B—H29E | 0.9800 |
C11B—C12B | 1.39 (2) | C29B—H29F | 0.9800 |
C11B—H11B | 0.9500 | C30B—H30D | 0.9800 |
C12B—C13B | 1.38 (2) | C30B—H30E | 0.9800 |
C12B—H12B | 0.9500 | C30B—H30F | 0.9800 |
O7—Na1—O11 | 98.5 (3) | Na1—O4B—Na1i | 83.3 (5) |
O11B—Na1—O7B | 103.5 (8) | C8B—N2B—O4B | 113.9 (17) |
O11B—Na1—O4B | 104.1 (7) | C8B—O5B—Mn2B | 106.1 (12) |
O7B—Na1—O4B | 95.0 (10) | N2B—C8B—O5B | 122.5 (17) |
O7—Na1—O1 | 84.47 (9) | N2B—C8B—C9B | 116.9 (17) |
O11—Na1—O1 | 143.6 (5) | O5B—C8B—C9B | 120.3 (17) |
O7—Na1—O1Bi | 82.6 (5) | C14B—C9B—C10B | 120.7 (19) |
O11—Na1—O1Bi | 169.1 (6) | C14B—C9B—C8B | 126 (2) |
O1—Na1—O1Bi | 25.5 (4) | C10B—C9B—C8B | 113 (2) |
O7—Na1—O4i | 100.06 (9) | C11B—C10B—C9B | 120 (2) |
O11—Na1—O4i | 148.2 (4) | C11B—C10B—H10B | 120.0 |
O1—Na1—O4i | 64.14 (7) | C9B—C10B—H10B | 120.0 |
O7—Na1—O4 | 134.56 (10) | C10B—C11B—C12B | 119 (2) |
O11—Na1—O4 | 90.7 (4) | C10B—C11B—H11B | 120.5 |
O1—Na1—O4 | 63.73 (7) | C12B—C11B—H11B | 120.5 |
O4i—Na1—O4 | 94.37 (7) | C13B—C12B—C11B | 121 (2) |
O11B—Na1—O1B | 73.7 (6) | C13B—C12B—H12B | 119.6 |
O7B—Na1—O1B | 157.2 (10) | C11B—C12B—H12B | 119.6 |
O4B—Na1—O1B | 64.6 (6) | C12B—C13B—C14B | 120 (2) |
O1Bi—Na1—O1B | 94.6 (5) | C12B—C13B—H13B | 120.1 |
O7—Na1—O10Bi | 68.1 (8) | C14B—C13B—H13B | 120.1 |
O11—Na1—O10Bi | 104.5 (9) | O6B—C14B—C9B | 125 (2) |
O1—Na1—O10Bi | 110.1 (8) | O6B—C14B—C13B | 117 (2) |
O4i—Na1—O10Bi | 60.0 (7) | C9B—C14B—C13B | 118.1 (19) |
O4—Na1—O10Bi | 151.2 (7) | C15B—O7B—Na1 | 133 (2) |
O7—Na1—O1i | 159.24 (10) | O7B—C15B—O8B | 116 (3) |
O11—Na1—O1i | 93.7 (3) | O7B—C15B—C16B | 118 (2) |
O1—Na1—O1i | 95.56 (7) | O8B—C15B—C16B | 112 (2) |
O4i—Na1—O1i | 61.99 (7) | C21B—C16B—C17B | 117.9 (19) |
O4—Na1—O1i | 61.49 (7) | C21B—C16B—C15B | 115 (2) |
O6i—Mn1—O1 | 166.65 (9) | C17B—C16B—C15B | 127 (2) |
O6i—Mn1—O2 | 97.56 (9) | C16B—C17B—C18B | 122 (2) |
O1—Mn1—O2 | 81.08 (8) | C16B—C17B—H17B | 119.2 |
O6i—Mn1—N2i | 88.87 (10) | C18B—C17B—H17B | 119.2 |
O1—Mn1—N2i | 87.74 (10) | C19B—C18B—C17B | 119 (2) |
O2—Mn1—N2i | 157.65 (14) | C19B—C18B—H18B | 120.6 |
O6i—Mn1—O8 | 93.89 (9) | C17B—C18B—H18B | 120.6 |
O1—Mn1—O8 | 99.46 (9) | C20B—C19B—C18B | 120 (2) |
O2—Mn1—O8 | 95.44 (9) | C20B—C19B—H19B | 119.8 |
N2i—Mn1—O8 | 105.50 (15) | C18B—C19B—H19B | 119.8 |
O6i—Mn1—Na1 | 146.74 (7) | C19B—C20B—C21B | 120 (2) |
O1—Mn1—Na1 | 38.59 (7) | C19B—C20B—Cl1B | 126 (2) |
O2—Mn1—Na1 | 115.38 (6) | C21B—C20B—Cl1B | 114.1 (19) |
N2i—Mn1—Na1 | 62.51 (10) | C16B—C21B—C20B | 121 (2) |
O8—Mn1—Na1 | 79.18 (7) | C16B—C21B—H21B | 119.6 |
N1—O1—Mn1 | 114.10 (16) | C20B—C21B—H21B | 119.6 |
N1—O1—Na1 | 122.13 (17) | C22—O9—Mn2 | 132.4 (3) |
Mn1—O1—Na1 | 112.69 (9) | O9—C22—N3 | 125.0 (5) |
N1—O1—Na1i | 104.77 (17) | O9—C22—H22 | 117.5 |
Mn1—O1—Na1i | 114.52 (10) | N3—C22—H22 | 117.5 |
Na1—O1—Na1i | 84.44 (7) | C22—N3—C24 | 122.8 (6) |
C1—N1—O1 | 113.2 (2) | C22—N3—C23 | 119.9 (6) |
C1—N1—Mn2 | 130.7 (2) | C24—N3—C23 | 117.3 (5) |
O1—N1—Mn2 | 115.42 (18) | N3—C23—H23A | 109.5 |
C1—O2—Mn1 | 111.39 (18) | N3—C23—H23B | 109.5 |
N1—C1—O2 | 119.4 (3) | H23A—C23—H23B | 109.5 |
N1—C1—C2 | 120.4 (3) | N3—C23—H23C | 109.5 |
O2—C1—C2 | 120.2 (3) | H23A—C23—H23C | 109.5 |
C3—C2—C7 | 119.0 (3) | H23B—C23—H23C | 109.5 |
C3—C2—C1 | 117.8 (3) | N3—C24—H24A | 109.5 |
C7—C2—C1 | 123.1 (3) | N3—C24—H24B | 109.5 |
C4—C3—C2 | 122.1 (3) | H24A—C24—H24B | 109.5 |
C4—C3—H3 | 118.9 | N3—C24—H24C | 109.5 |
C2—C3—H3 | 118.9 | H24A—C24—H24C | 109.5 |
C3—C4—C5 | 118.8 (3) | H24B—C24—H24C | 109.5 |
C3—C4—H4 | 120.6 | C22B—O9B—Mn2B | 126 (2) |
C5—C4—H4 | 120.6 | O9B—C22B—N3B | 127 (3) |
C4—C5—C6 | 120.5 (3) | O9B—C22B—H22B | 116.5 |
C4—C5—H5 | 119.7 | N3B—C22B—H22B | 116.5 |
C6—C5—H5 | 119.7 | C22B—N3B—C24B | 123 (4) |
C5—C6—C7 | 121.5 (3) | C22B—N3B—C23B | 118 (3) |
C5—C6—H6 | 119.2 | C24B—N3B—C23B | 115 (3) |
C7—C6—H6 | 119.2 | N3B—C23B—H23D | 109.5 |
O3—C7—C6 | 117.7 (3) | N3B—C23B—H23E | 109.5 |
O3—C7—C2 | 124.3 (3) | H23D—C23B—H23E | 109.5 |
C6—C7—C2 | 118.0 (3) | N3B—C23B—H23F | 109.5 |
C7—O3—Mn2 | 130.2 (2) | H23D—C23B—H23F | 109.5 |
O3—Mn2—O4 | 177.31 (10) | H23E—C23B—H23F | 109.5 |
O3—Mn2—O5 | 99.21 (9) | N3B—C24B—H24D | 109.5 |
O4—Mn2—O5 | 81.99 (8) | N3B—C24B—H24E | 109.5 |
O3—Mn2—N1 | 90.03 (10) | H24D—C24B—H24E | 109.5 |
O4—Mn2—N1 | 88.64 (9) | N3B—C24B—H24F | 109.5 |
O5—Mn2—N1 | 170.20 (10) | H24D—C24B—H24F | 109.5 |
O3—Mn2—O9 | 94.22 (15) | H24E—C24B—H24F | 109.5 |
O4—Mn2—O9 | 88.08 (15) | O9C—C22C—N3C | 127 (2) |
O5—Mn2—O9 | 94.23 (13) | O9C—C22C—H22C | 116.6 |
N1—Mn2—O9 | 88.30 (14) | N3C—C22C—H22C | 116.6 |
O3—Mn2—O10 | 90.2 (4) | C22C—N3C—C24C | 127 (2) |
O4—Mn2—O10 | 87.3 (4) | C22C—N3C—C23C | 118 (2) |
O5—Mn2—O10 | 90.4 (4) | C24C—N3C—C23C | 114.3 (19) |
N1—Mn2—O10 | 86.3 (4) | N3C—C23C—H23G | 109.5 |
O9—Mn2—O10 | 173.0 (4) | N3C—C23C—H23H | 109.5 |
O3—Mn2—Na1i | 135.89 (7) | H23G—C23C—H23H | 109.5 |
O4—Mn2—Na1i | 41.44 (7) | N3C—C23C—H23I | 109.5 |
O5—Mn2—Na1i | 105.92 (6) | H23G—C23C—H23I | 109.5 |
N1—Mn2—Na1i | 64.73 (8) | H23H—C23C—H23I | 109.5 |
O9—Mn2—Na1i | 118.86 (11) | N3C—C24C—H24G | 109.5 |
O10—Mn2—Na1i | 54.6 (4) | N3C—C24C—H24H | 109.5 |
N2—O4—Mn2 | 113.37 (16) | H24G—C24C—H24H | 109.5 |
N2—O4—Na1i | 109.1 (2) | N3C—C24C—H24I | 109.5 |
Mn2—O4—Na1i | 108.25 (10) | H24G—C24C—H24I | 109.5 |
N2—O4—Na1 | 117.9 (2) | H24H—C24C—H24I | 109.5 |
Mn2—O4—Na1 | 118.03 (9) | C25—O10—Mn2 | 129.0 (12) |
Na1i—O4—Na1 | 85.62 (7) | C25—O10—Na1i | 118.5 (11) |
C8—N2—O4 | 113.7 (2) | Mn2—O10—Na1i | 85.8 (4) |
C8—N2—Mn1i | 129.8 (2) | O10—C25—N4 | 128.2 (11) |
O4—N2—Mn1i | 116.43 (18) | O10—C25—H25 | 115.9 |
C8—O5—Mn2 | 111.17 (17) | N4—C25—H25 | 115.9 |
N2—C8—O5 | 119.5 (2) | C25—N4—C26 | 124.1 (8) |
N2—C8—C9 | 120.0 (3) | C25—N4—C27 | 122.8 (8) |
O5—C8—C9 | 120.4 (2) | C26—N4—C27 | 112.4 (8) |
C14—C9—C10 | 119.4 (3) | N4—C26—H26A | 109.5 |
C14—C9—C8 | 122.6 (3) | N4—C26—H26B | 109.5 |
C10—C9—C8 | 118.0 (3) | H26A—C26—H26B | 109.5 |
C11—C10—C9 | 121.4 (3) | N4—C26—H26C | 109.5 |
C11—C10—H10 | 119.3 | H26A—C26—H26C | 109.5 |
C9—C10—H10 | 119.3 | H26B—C26—H26C | 109.5 |
C10—C11—C12 | 119.1 (3) | N4—C27—H27A | 109.5 |
C10—C11—H11 | 120.5 | N4—C27—H27B | 109.5 |
C12—C11—H11 | 120.5 | H27A—C27—H27B | 109.5 |
C13—C12—C11 | 120.7 (3) | N4—C27—H27C | 109.5 |
C13—C12—H12 | 119.6 | H27A—C27—H27C | 109.5 |
C11—C12—H12 | 119.6 | H27B—C27—H27C | 109.5 |
C12—C13—C14 | 120.6 (3) | C25B—O10B—Mn2B | 122 (3) |
C12—C13—H13 | 119.7 | O10B—C25B—N4B | 128 (3) |
C14—C13—H13 | 119.7 | O10B—C25B—H25B | 115.8 |
O6—C14—C9 | 124.0 (3) | N4B—C25B—H25B | 115.8 |
O6—C14—C13 | 117.1 (3) | C25B—N4B—C26B | 125 (2) |
C9—C14—C13 | 118.9 (3) | C25B—N4B—C27B | 122 (2) |
C14—O6—Mn1i | 127.7 (2) | C26B—N4B—C27B | 113 (2) |
C15—O7—Na1 | 136.2 (2) | N4B—C26B—H26D | 109.5 |
C15—O8—Mn1 | 128.5 (2) | N4B—C26B—H26E | 109.5 |
O7—C15—O8 | 126.6 (3) | H26D—C26B—H26E | 109.5 |
O7—C15—C16 | 118.6 (3) | N4B—C26B—H26F | 109.5 |
O8—C15—C16 | 114.8 (3) | H26D—C26B—H26F | 109.5 |
C21—C16—C17 | 119.2 (3) | H26E—C26B—H26F | 109.5 |
C21—C16—C15 | 120.3 (3) | N4B—C27B—H27D | 109.5 |
C17—C16—C15 | 120.4 (4) | N4B—C27B—H27E | 109.5 |
C18—C17—C16 | 120.0 (4) | H27D—C27B—H27E | 109.5 |
C18—C17—H17 | 120.0 | N4B—C27B—H27F | 109.5 |
C16—C17—H17 | 120.0 | H27D—C27B—H27F | 109.5 |
C19—C18—C17 | 120.6 (4) | H27E—C27B—H27F | 109.5 |
C19—C18—H18 | 119.7 | O10C—C25C—N4C | 123.6 (13) |
C17—C18—H18 | 119.7 | O10C—C25C—H25C | 118.2 |
C20—C19—C18 | 119.1 (4) | N4C—C25C—H25C | 118.2 |
C20—C19—H19 | 120.5 | C25C—N4C—C26C | 119.4 (9) |
C18—C19—H19 | 120.5 | C25C—N4C—C27C | 122.6 (9) |
C19—C20—C21 | 121.5 (4) | C26C—N4C—C27C | 118.0 (9) |
C19—C20—Cl1 | 118.8 (3) | N4C—C26C—H26G | 109.5 |
C21—C20—Cl1 | 119.6 (3) | N4C—C26C—H26H | 109.5 |
C16—C21—C20 | 119.7 (4) | H26G—C26C—H26H | 109.5 |
C16—C21—H21 | 120.2 | N4C—C26C—H26I | 109.5 |
C20—C21—H21 | 120.2 | H26G—C26C—H26I | 109.5 |
O6Bi—Mn1B—O1B | 157.3 (13) | H26H—C26C—H26I | 109.5 |
O6Bi—Mn1B—O2B | 97.0 (9) | N4C—C27C—H27G | 109.5 |
O1B—Mn1B—O2B | 82.3 (7) | N4C—C27C—H27H | 109.5 |
O6Bi—Mn1B—Na1 | 123.3 (8) | H27G—C27C—H27H | 109.5 |
O1B—Mn1B—Na1 | 37.8 (7) | N4C—C27C—H27I | 109.5 |
O2B—Mn1B—Na1 | 106.4 (6) | H27G—C27C—H27I | 109.5 |
N2Bi—Mn1B—Na1 | 62.9 (11) | H27H—C27C—H27I | 109.5 |
O8Bi—Mn1B—Na1 | 133.0 (8) | C28—O11—Na1 | 131.9 (9) |
Na1i—Mn1B—Na1 | 54.83 (9) | O11—C28—N5 | 124.1 (14) |
N1B—O1B—Mn1B | 114.0 (12) | O11—C28—H28 | 117.9 |
N1B—O1B—Na1 | 116 (3) | N5—C28—H28 | 117.9 |
Mn1B—O1B—Na1 | 115.3 (10) | C30—N5—C29 | 96.8 (8) |
Na1i—O1B—Na1 | 85.4 (5) | C30—N5—C28 | 141.0 (10) |
C1B—N1B—O1B | 112.7 (14) | C29—N5—C28 | 121.7 (9) |
C1B—N1B—Mn2B | 129.9 (15) | N5—C29—H29A | 109.5 |
O1B—N1B—Mn2B | 117.2 (12) | C30—C29—H29A | 68.1 |
C1B—O2B—Mn1B | 107.6 (13) | N5—C29—H29B | 109.5 |
N1B—C1B—O2B | 122.6 (16) | C30—C29—H29B | 124.3 |
N1B—C1B—C2B | 120.6 (17) | H29A—C29—H29B | 109.5 |
O2B—C1B—C2B | 116.7 (16) | N5—C29—H29C | 109.5 |
C3B—C2B—C7B | 119.3 (18) | C30—C29—H29C | 124.1 |
C3B—C2B—C1B | 116 (2) | H29A—C29—H29C | 109.5 |
C7B—C2B—C1B | 124 (2) | H29B—C29—H29C | 109.5 |
C4B—C3B—C2B | 120 (2) | N5—C30—H30A | 109.5 |
C4B—C3B—H3B | 119.9 | C29—C30—H30A | 67.7 |
C2B—C3B—H3B | 119.9 | N5—C30—H30B | 109.5 |
C3B—C4B—C5B | 121 (2) | C29—C30—H30B | 122.9 |
C3B—C4B—H4B | 119.7 | H30A—C30—H30B | 109.5 |
C5B—C4B—H4B | 119.7 | N5—C30—H30C | 109.5 |
C4B—C5B—C6B | 120 (2) | C29—C30—H30C | 125.5 |
C4B—C5B—H5B | 119.9 | H30A—C30—H30C | 109.5 |
C6B—C5B—H5B | 119.9 | H30B—C30—H30C | 109.5 |
C5B—C6B—C7B | 119 (2) | C28B—O11B—Na1 | 148.6 (14) |
C5B—C6B—H6B | 120.4 | O11B—C28B—N5B | 112.8 (13) |
C7B—C6B—H6B | 120.4 | O11B—C28B—H28B | 123.6 |
O3B—C7B—C6B | 119 (2) | N5B—C28B—H28B | 123.6 |
O3B—C7B—C2B | 122 (2) | C30B—N5B—C29B | 96.1 (9) |
C6B—C7B—C2B | 119.1 (19) | C30B—N5B—C28B | 137.8 (11) |
C7B—O3B—Mn2B | 130.8 (17) | C29B—N5B—C28B | 126.2 (10) |
O4B—Mn2B—O3B | 175.4 (11) | N5B—C29B—H29D | 109.5 |
O4B—Mn2B—O5B | 84.3 (7) | C30B—C29B—H29D | 89.2 |
O3B—Mn2B—O5B | 97.7 (8) | N5B—C29B—H29E | 109.5 |
O4B—Mn2B—N1B | 88.4 (8) | C30B—C29B—H29E | 86.1 |
O3B—Mn2B—N1B | 89.1 (9) | H29D—C29B—H29E | 109.5 |
O5B—Mn2B—N1B | 170.3 (15) | N5B—C29B—H29F | 109.5 |
O4B—Mn2B—O9B | 92.2 (11) | C30B—C29B—H29F | 148.8 |
O3B—Mn2B—O9B | 91.9 (11) | H29D—C29B—H29F | 109.5 |
O5B—Mn2B—O9B | 89.5 (12) | H29E—C29B—H29F | 109.5 |
N1B—Mn2B—O9B | 97 (2) | N5B—C30B—H30D | 109.5 |
O4B—Mn2B—O10B | 80.9 (12) | C29B—C30B—H30D | 65.3 |
O3B—Mn2B—O10B | 95.2 (12) | N5B—C30B—H30E | 109.5 |
O5B—Mn2B—O10B | 84.4 (13) | C29B—C30B—H30E | 119.3 |
N1B—Mn2B—O10B | 88 (2) | H30D—C30B—H30E | 109.5 |
O9B—Mn2B—O10B | 171.2 (12) | N5B—C30B—H30F | 109.5 |
N2B—O4B—Mn2B | 111.7 (13) | C29B—C30B—H30F | 129.9 |
N2B—O4B—Na1 | 121.3 (16) | H30D—C30B—H30F | 109.5 |
Mn2B—O4B—Na1 | 122.1 (9) | H30E—C30B—H30F | 109.5 |
O6i—Mn1—O1—N1 | −93.3 (4) | Mn1B—O1B—N1B—C1B | 8 (7) |
O2—Mn1—O1—N1 | −8.2 (2) | Na1i—O1B—N1B—C1B | 136 (5) |
N2i—Mn1—O1—N1 | −168.8 (2) | Na1—O1B—N1B—C1B | −130 (4) |
O8—Mn1—O1—N1 | 85.9 (2) | Mn1B—O1B—N1B—Mn2B | −176 (3) |
Na1—Mn1—O1—N1 | 144.9 (2) | Na1i—O1B—N1B—Mn2B | −48 (5) |
O6i—Mn1—O1—Na1 | 121.7 (4) | Na1—O1B—N1B—Mn2B | 47 (5) |
O2—Mn1—O1—Na1 | −153.16 (11) | O1B—N1B—C1B—O2B | −2 (8) |
N2i—Mn1—O1—Na1 | 46.26 (16) | Mn2B—N1B—C1B—O2B | −178 (4) |
O8—Mn1—O1—Na1 | −59.08 (11) | O1B—N1B—C1B—C2B | −178 (4) |
O6i—Mn1—O1—Na1i | 27.4 (4) | Mn2B—N1B—C1B—C2B | 6 (9) |
O2—Mn1—O1—Na1i | 112.53 (11) | Mn1B—O2B—C1B—N1B | −4 (6) |
N2i—Mn1—O1—Na1i | −48.05 (16) | Mn1B—O2B—C1B—C2B | 172 (3) |
O8—Mn1—O1—Na1i | −153.39 (10) | N1B—C1B—C2B—C3B | 177 (5) |
Na1—Mn1—O1—Na1i | −94.32 (11) | O2B—C1B—C2B—C3B | 1 (6) |
Mn1—O1—N1—C1 | 8.2 (3) | N1B—C1B—C2B—C7B | 9 (7) |
Na1—O1—N1—C1 | 149.4 (2) | O2B—C1B—C2B—C7B | −168 (4) |
Na1i—O1—N1—C1 | −117.9 (2) | C7B—C2B—C3B—C4B | −8 (7) |
Mn1—O1—N1—Mn2 | 179.54 (12) | C1B—C2B—C3B—C4B | −177 (4) |
Na1—O1—N1—Mn2 | −39.2 (3) | C2B—C3B—C4B—C5B | 9 (8) |
Na1i—O1—N1—Mn2 | 53.5 (2) | C3B—C4B—C5B—C6B | −11 (9) |
O1—N1—C1—O2 | −2.0 (4) | C4B—C5B—C6B—C7B | 12 (9) |
Mn2—N1—C1—O2 | −171.8 (2) | C5B—C6B—C7B—O3B | 173 (5) |
O1—N1—C1—C2 | 178.0 (3) | C5B—C6B—C7B—C2B | −10 (7) |
Mn2—N1—C1—C2 | 8.2 (5) | C3B—C2B—C7B—O3B | −175 (4) |
Mn1—O2—C1—N1 | −4.7 (3) | C1B—C2B—C7B—O3B | −6 (7) |
Mn1—O2—C1—C2 | 175.3 (2) | C3B—C2B—C7B—C6B | 8 (7) |
N1—C1—C2—C3 | 179.8 (3) | C1B—C2B—C7B—C6B | 177 (4) |
O2—C1—C2—C3 | −0.2 (4) | C6B—C7B—O3B—Mn2B | 166 (3) |
N1—C1—C2—C7 | 0.3 (5) | C2B—C7B—O3B—Mn2B | −11 (6) |
O2—C1—C2—C7 | −179.7 (3) | C7B—O3B—Mn2B—O5B | −168 (3) |
C7—C2—C3—C4 | 0.4 (5) | C7B—O3B—Mn2B—N1B | 19 (4) |
C1—C2—C3—C4 | −179.1 (3) | C7B—O3B—Mn2B—O9B | −79 (3) |
C2—C3—C4—C5 | 0.5 (6) | C7B—O3B—Mn2B—O10B | 106 (3) |
C3—C4—C5—C6 | −1.3 (7) | C7B—O3B—Mn2B—Na1i | 72 (4) |
C4—C5—C6—C7 | 1.1 (7) | O5B—Mn2B—O4B—N2B | −6 (3) |
C5—C6—C7—O3 | 179.7 (4) | N1B—Mn2B—O4B—N2B | 168 (3) |
C5—C6—C7—C2 | −0.2 (6) | O9B—Mn2B—O4B—N2B | −95 (3) |
C3—C2—C7—O3 | 179.6 (3) | O10B—Mn2B—O4B—N2B | 79 (3) |
C1—C2—C7—O3 | −0.9 (5) | Na1i—Mn2B—O4B—N2B | 114 (3) |
C3—C2—C7—C6 | −0.6 (5) | O5B—Mn2B—O4B—Na1 | 149.3 (15) |
C1—C2—C7—C6 | 178.9 (3) | N1B—Mn2B—O4B—Na1 | −37 (2) |
C6—C7—O3—Mn2 | 172.7 (3) | O9B—Mn2B—O4B—Na1 | 60.0 (14) |
C2—C7—O3—Mn2 | −7.5 (5) | O10B—Mn2B—O4B—Na1 | −125.4 (15) |
C7—O3—Mn2—O5 | −165.5 (3) | Na1i—Mn2B—O4B—Na1 | −90.4 (10) |
C7—O3—Mn2—N1 | 11.2 (3) | O5B—Mn2B—O4B—Na1i | −120.3 (11) |
C7—O3—Mn2—O9 | 99.5 (3) | N1B—Mn2B—O4B—Na1i | 53 (2) |
C7—O3—Mn2—O10 | −75.1 (5) | O9B—Mn2B—O4B—Na1i | 150.4 (10) |
C7—O3—Mn2—Na1i | −41.0 (3) | O10B—Mn2B—O4B—Na1i | −35.1 (11) |
O5—Mn2—O4—N2 | 4.1 (3) | Mn2B—O4B—N2B—C8B | 1 (5) |
N1—Mn2—O4—N2 | −173.0 (3) | Na1—O4B—N2B—C8B | −155 (3) |
O9—Mn2—O4—N2 | 98.6 (3) | Na1i—O4B—N2B—C8B | 113 (4) |
O10—Mn2—O4—N2 | −86.7 (4) | Mn2B—O4B—N2B—Mn1Bi | −171.8 (18) |
Na1i—Mn2—O4—N2 | −121.2 (3) | Na1—O4B—N2B—Mn1Bi | 33 (4) |
O5—Mn2—O4—Na1i | 125.30 (10) | Na1i—O4B—N2B—Mn1Bi | −60 (3) |
N1—Mn2—O4—Na1i | −51.81 (11) | O4B—N2B—C8B—O5B | 10 (6) |
O9—Mn2—O4—Na1i | −140.15 (12) | Mn1Bi—N2B—C8B—O5B | 180 (3) |
O10—Mn2—O4—Na1i | 34.6 (4) | O4B—N2B—C8B—C9B | −177 (4) |
O5—Mn2—O4—Na1 | −139.85 (12) | Mn1Bi—N2B—C8B—C9B | −6 (7) |
N1—Mn2—O4—Na1 | 43.04 (13) | Mn2B—O5B—C8B—N2B | −14 (5) |
O9—Mn2—O4—Na1 | −45.30 (14) | Mn2B—O5B—C8B—C9B | 173 (3) |
O10—Mn2—O4—Na1 | 129.4 (4) | N2B—C8B—C9B—C14B | 9 (7) |
Na1i—Mn2—O4—Na1 | 94.85 (11) | O5B—C8B—C9B—C14B | −177 (4) |
Mn2—O4—N2—C8 | −4.4 (4) | N2B—C8B—C9B—C10B | −169 (4) |
Na1i—O4—N2—C8 | −125.2 (3) | O5B—C8B—C9B—C10B | 5 (6) |
Na1—O4—N2—C8 | 139.5 (3) | C14B—C9B—C10B—C11B | 9 (8) |
Mn2—O4—N2—Mn1i | 172.36 (18) | C8B—C9B—C10B—C11B | −172 (5) |
Na1i—O4—N2—Mn1i | 51.6 (3) | C9B—C10B—C11B—C12B | −15 (9) |
Na1—O4—N2—Mn1i | −43.7 (4) | C10B—C11B—C12B—C13B | 13 (10) |
O4—N2—C8—O5 | 1.8 (5) | C11B—C12B—C13B—C14B | −6 (9) |
Mn1i—N2—C8—O5 | −174.4 (3) | C10B—C9B—C14B—O6B | 175 (4) |
O4—N2—C8—C9 | −177.1 (3) | C8B—C9B—C14B—O6B | −3 (8) |
Mn1i—N2—C8—C9 | 6.6 (6) | C10B—C9B—C14B—C13B | −2 (8) |
Mn2—O5—C8—N2 | 1.5 (4) | C8B—C9B—C14B—C13B | 180 (4) |
Mn2—O5—C8—C9 | −179.5 (2) | C12B—C13B—C14B—O6B | −176 (5) |
N2—C8—C9—C14 | 9.0 (5) | C12B—C13B—C14B—C9B | 1 (8) |
O5—C8—C9—C14 | −170.0 (3) | C9B—C14B—O6B—Mn1Bi | −6 (7) |
N2—C8—C9—C10 | −172.1 (3) | C13B—C14B—O6B—Mn1Bi | 171 (3) |
O5—C8—C9—C10 | 8.9 (4) | Na1—O7B—C15B—O8B | 65 (5) |
C14—C9—C10—C11 | 1.0 (5) | Na1—O7B—C15B—C16B | −158 (2) |
C8—C9—C10—C11 | −177.9 (3) | Mn1Bi—O8B—C15B—O7B | −55 (4) |
C9—C10—C11—C12 | −0.1 (5) | Mn1Bi—O8B—C15B—C16B | 165.6 (15) |
C10—C11—C12—C13 | −0.1 (6) | O7B—C15B—C16B—C21B | −149 (3) |
C11—C12—C13—C14 | −0.7 (5) | O8B—C15B—C16B—C21B | −9 (3) |
C10—C9—C14—O6 | −179.5 (3) | O7B—C15B—C16B—C17B | 31 (3) |
C8—C9—C14—O6 | −0.6 (5) | O8B—C15B—C16B—C17B | 170 (3) |
C10—C9—C14—C13 | −1.7 (4) | C21B—C16B—C17B—C18B | 0.0 (4) |
C8—C9—C14—C13 | 177.1 (3) | C15B—C16B—C17B—C18B | −179.9 (3) |
C12—C13—C14—O6 | 179.5 (3) | C16B—C17B—C18B—C19B | 0.0 (7) |
C12—C13—C14—C9 | 1.6 (5) | C17B—C18B—C19B—C20B | 0.0 (9) |
C9—C14—O6—Mn1i | −24.5 (4) | C18B—C19B—C20B—C21B | 0.0 (10) |
C13—C14—O6—Mn1i | 157.7 (2) | C18B—C19B—C20B—Cl1B | −179.8 (6) |
Na1—O7—C15—O8 | −30.3 (6) | C17B—C16B—C21B—C20B | −0.1 (7) |
Na1—O7—C15—C16 | 147.0 (3) | C15B—C16B—C21B—C20B | 179.9 (5) |
Mn1—O8—C15—O7 | 10.4 (5) | C19B—C20B—C21B—C16B | 0.1 (9) |
Mn1—O8—C15—C16 | −167.0 (2) | Cl1B—C20B—C21B—C16B | 179.8 (5) |
O7—C15—C16—C21 | −172.1 (4) | Mn2—O9—C22—N3 | 176.2 (6) |
O8—C15—C16—C21 | 5.5 (5) | O9—C22—N3—C24 | 177.2 (7) |
O7—C15—C16—C17 | 4.4 (6) | O9—C22—N3—C23 | −3.0 (11) |
O8—C15—C16—C17 | −178.1 (4) | Mn2B—O9B—C22B—N3B | 168 (7) |
C21—C16—C17—C18 | 0.0 (6) | O9B—C22B—N3B—C24B | 177 (7) |
C15—C16—C17—C18 | −176.5 (4) | O9B—C22B—N3B—C23B | 20 (13) |
C16—C17—C18—C19 | 1.4 (7) | O9C—C22C—N3C—C24C | −6 (6) |
C17—C18—C19—C20 | −1.9 (7) | O9C—C22C—N3C—C23C | −178 (4) |
C18—C19—C20—C21 | 1.1 (7) | Mn2—O10—C25—N4 | −177.7 (9) |
C18—C19—C20—Cl1 | 177.2 (4) | Na1i—O10—C25—N4 | −68.3 (17) |
C17—C16—C21—C20 | −0.8 (6) | O10—C25—N4—C26 | 3 (2) |
C15—C16—C21—C20 | 175.7 (4) | O10—C25—N4—C27 | 172.9 (15) |
C19—C20—C21—C16 | 0.2 (7) | Mn2B—O10B—C25B—N4B | −170 (3) |
Cl1—C20—C21—C16 | −175.8 (3) | Na1i—O10B—C25B—N4B | −4 (5) |
O6Bi—Mn1B—O1B—N1B | −97 (4) | O10B—C25B—N4B—C26B | 0.0 (4) |
O2B—Mn1B—O1B—N1B | −8 (4) | O10B—C25B—N4B—C27B | 180.0 (4) |
N2Bi—Mn1B—O1B—N1B | 178 (4) | Na1i—O10C—C25C—N4C | −40.6 (17) |
O8Bi—Mn1B—O1B—N1B | 77 (4) | O10C—C25C—N4C—C26C | −0.2 (4) |
Na1i—Mn1B—O1B—N1B | 126 (4) | O10C—C25C—N4C—C27C | −179.9 (4) |
Na1—Mn1B—O1B—N1B | −138 (4) | Na1—O11—C28—N5 | −125.3 (14) |
O6Bi—Mn1B—O1B—Na1i | 136 (2) | O11—C28—N5—C30 | 175.4 (15) |
O2B—Mn1B—O1B—Na1i | −134.1 (13) | O11—C28—N5—C29 | 5.8 (15) |
N2Bi—Mn1B—O1B—Na1i | 52.0 (16) | C28—N5—C29—C30 | 173.4 (12) |
O8Bi—Mn1B—O1B—Na1i | −49.0 (13) | C28—N5—C30—C29 | −171.1 (16) |
Na1—Mn1B—O1B—Na1i | 96.1 (11) | Na1—O11B—C28B—N5B | 137.6 (17) |
O6Bi—Mn1B—O1B—Na1 | 40 (3) | O11B—C28B—N5B—C30B | −173.2 (14) |
O2B—Mn1B—O1B—Na1 | 129.8 (13) | O11B—C28B—N5B—C29B | 8.4 (15) |
N2Bi—Mn1B—O1B—Na1 | −44.1 (16) | C28B—N5B—C29B—C30B | 178.9 (14) |
O8Bi—Mn1B—O1B—Na1 | −145.1 (12) | C28B—N5B—C30B—C29B | −178.6 (17) |
Na1i—Mn1B—O1B—Na1 | −96.1 (10) |
Symmetry code: (i) −x+1, −y+1, −z+1. |
D—H···A | D—H | H···A | D···A | D—H···A |
C26—H26A···O11i | 0.98 | 2.65 | 3.56 (2) | 155 |
C29—H29A···Cl1ii | 0.98 | 2.78 | 3.702 (10) | 156 |
C30—H30A···Cl1ii | 0.98 | 2.79 | 3.699 (14) | 154 |
C30—H30C···O6 | 0.98 | 2.54 | 3.125 (16) | 119 |
Symmetry codes: (i) −x+1, −y+1, −z+1; (ii) x+1, y, z+1. |
[Mn5Na(C7H4ClO2)3(C7H4NO3)4(C3H7NO)(H2O)4]·4C3H7NO·0.718H2O | F(000) = 1856 |
Mr = 1815.30 | Dx = 1.569 Mg m−3 |
Monoclinic, Pn | Mo Kα radiation, λ = 0.71073 Å |
a = 14.1955 (9) Å | Cell parameters from 9812 reflections |
b = 16.3349 (11) Å | θ = 2.8–33.2° |
c = 16.6144 (10) Å | µ = 1.00 mm−1 |
β = 94.235 (2)° | T = 150 K |
V = 3842.1 (4) Å3 | Plate, brown |
Z = 2 | 0.45 × 0.23 × 0.09 mm |
Bruker AXS D8 Quest CMOS diffractometer | 27291 independent reflections |
Radiation source: fine focus sealed tube X-ray source | 24179 reflections with I > 2σ(I) |
Triumph curved graphite crystal monochromator | Rint = 0.038 |
Detector resolution: 10.4167 pixels mm-1 | θmax = 33.3°, θmin = 2.3° |
ω and phi scans | h = −21→21 |
Absorption correction: multi-scan (SADABS; Krause et al., 2015) | k = −24→25 |
Tmin = 0.636, Tmax = 0.747 | l = −25→25 |
118654 measured reflections |
Refinement on F2 | Secondary atom site location: difference Fourier map |
Least-squares matrix: full | Hydrogen site location: mixed |
R[F2 > 2σ(F2)] = 0.034 | H atoms treated by a mixture of independent and constrained refinement |
wR(F2) = 0.091 | w = 1/[σ2(Fo2) + (0.0522P)2 + 0.9214P] where P = (Fo2 + 2Fc2)/3 |
S = 1.03 | (Δ/σ)max = 0.001 |
27291 reflections | Δρmax = 0.82 e Å−3 |
1079 parameters | Δρmin = −0.69 e Å−3 |
143 restraints | Absolute structure: Flack x determined using 10010 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons et al., 2013) |
Primary atom site location: structure-invariant direct methods | Absolute structure parameter: 0.000 (2) |
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. A partially occupied water molecule (O28) induces disorder for a neighboring DMF molecule (of O27). The two disordered moieties were restrained to have similar geometries, and the carbon, oxygen, and nitrogen atoms of the DMF molecule restrained to have similar Uij components of the ADPs (esd = 0.01 Angstrom squared; SIMU restraint in Shexl). Subject to these conditions the occupancy ratio refined to 0.718 (6) to 0.282 (6). 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. The water H atom positions of partially occupied O28 were further restrained based on hydrogen bonding considerations. All other hydrogen atoms were placed in calculated positions and refined as riding on their carrier atoms with C-H distances of 0.95 Angstrom for sp2 carbon atoms and 0.98 Angstrom for methyl carbon atoms. The Uiso values for hydrogen atoms were set to a multiple of the value of the carrying carbon atom (1.2 times for sp2 hybridized carbon atoms or 1.5 times for methyl carbon atoms). |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Mn1 | 0.94848 (3) | 0.74796 (2) | 0.12192 (2) | 0.01712 (7) | |
Mn2 | 0.88182 (3) | 0.55381 (2) | 0.20529 (2) | 0.01784 (7) | |
Mn3 | 0.84120 (3) | 0.80306 (2) | 0.32631 (2) | 0.02092 (8) | |
Mn4 | 0.79257 (3) | 0.92045 (2) | 0.07682 (2) | 0.01758 (7) | |
Mn5 | 0.80131 (3) | 0.66570 (2) | −0.04269 (2) | 0.01977 (7) | |
Cl1 | 1.43537 (7) | 0.72511 (8) | 0.22049 (9) | 0.0627 (3) | |
Cl2 | 1.36255 (7) | 0.88134 (7) | 0.04017 (8) | 0.0566 (3) | |
Cl3 | 1.37297 (7) | 0.65953 (6) | 0.00448 (8) | 0.0499 (2) | |
Na1 | 0.72158 (8) | 0.72202 (7) | 0.14880 (7) | 0.0237 (2) | |
O1 | 0.87675 (13) | 0.66896 (10) | 0.22245 (10) | 0.0181 (3) | |
O2 | 0.87704 (14) | 0.55137 (12) | 0.32112 (11) | 0.0224 (3) | |
O3 | 0.82492 (18) | 0.77918 (14) | 0.43375 (12) | 0.0327 (5) | |
O4 | 0.85092 (14) | 0.82488 (11) | 0.21559 (11) | 0.0221 (4) | |
O5 | 0.79567 (16) | 0.91481 (12) | 0.32656 (11) | 0.0263 (4) | |
O6 | 0.74502 (16) | 1.02397 (12) | 0.09454 (11) | 0.0259 (4) | |
O7 | 0.82177 (13) | 0.80836 (11) | 0.05780 (10) | 0.0174 (3) | |
O8 | 0.75439 (13) | 0.91719 (11) | −0.03804 (11) | 0.0197 (3) | |
O9 | 0.73472 (17) | 0.67929 (12) | −0.14280 (12) | 0.0279 (4) | |
O10 | 0.85109 (13) | 0.65224 (11) | 0.06581 (10) | 0.0188 (3) | |
O11 | 0.80267 (15) | 0.54635 (11) | −0.03933 (12) | 0.0239 (4) | |
O12 | 0.87122 (16) | 0.44136 (11) | 0.19019 (12) | 0.0256 (4) | |
O13 | 1.06930 (15) | 0.68575 (14) | 0.17489 (15) | 0.0333 (5) | |
O14 | 1.03540 (14) | 0.55599 (13) | 0.20912 (13) | 0.0266 (4) | |
O15 | 1.01555 (14) | 0.86423 (12) | 0.12682 (12) | 0.0250 (4) | |
O16 | 0.93343 (15) | 0.96135 (13) | 0.05707 (13) | 0.0286 (4) | |
O17 | 1.01332 (17) | 0.73627 (14) | 0.00900 (13) | 0.0314 (4) | |
O18 | 0.93645 (17) | 0.66595 (14) | −0.09162 (13) | 0.0304 (4) | |
O19 | 0.70789 (16) | 0.57678 (14) | 0.19746 (13) | 0.0282 (4) | |
H19A | 0.686 (3) | 0.571 (3) | 0.2404 (19) | 0.042* | |
H19B | 0.672 (3) | 0.551 (3) | 0.165 (2) | 0.042* | |
O20 | 0.68174 (15) | 0.76328 (14) | 0.28274 (13) | 0.0281 (4) | |
H20A | 0.665 (3) | 0.725 (2) | 0.310 (3) | 0.042* | |
H20B | 0.645 (3) | 0.804 (2) | 0.289 (3) | 0.042* | |
O21 | 0.63857 (15) | 0.85442 (15) | 0.10221 (13) | 0.0299 (4) | |
H21A | 0.602 (3) | 0.850 (3) | 0.061 (2) | 0.045* | |
H21B | 0.599 (3) | 0.882 (3) | 0.127 (3) | 0.045* | |
O22 | 0.65301 (15) | 0.66842 (13) | 0.02323 (14) | 0.0281 (4) | |
H22A | 0.615 (3) | 0.699 (3) | −0.004 (3) | 0.042* | |
H22B | 0.626 (3) | 0.6235 (19) | 0.028 (3) | 0.042* | |
O23 | 0.98758 (19) | 0.84110 (16) | 0.36432 (15) | 0.0389 (5) | |
O24 | 0.63713 (17) | 0.61014 (15) | 0.34356 (13) | 0.0329 (4) | |
O25 | 0.56256 (19) | 0.89325 (19) | 0.24735 (16) | 0.0446 (6) | |
O26 | 0.54987 (17) | 0.79780 (16) | −0.03879 (16) | 0.0369 (5) | |
O28 | 0.5391 (3) | 0.6059 (3) | −0.1628 (3) | 0.0623 (14) | 0.718 (6) |
H28A | 0.497 (5) | 0.6239 (18) | −0.127 (4) | 0.093* | 0.718 (6) |
H28B | 0.598 (3) | 0.624 (6) | −0.148 (5) | 0.093* | 0.718 (6) |
N1 | 0.87138 (15) | 0.68908 (13) | 0.30410 (12) | 0.0173 (3) | |
N2 | 0.81668 (16) | 0.90282 (13) | 0.19300 (12) | 0.0195 (4) | |
N3 | 0.79729 (15) | 0.78406 (12) | −0.02184 (11) | 0.0163 (3) | |
N4 | 0.86362 (15) | 0.57017 (12) | 0.08839 (12) | 0.0174 (3) | |
N5 | 1.1422 (2) | 0.86518 (17) | 0.34591 (17) | 0.0360 (6) | |
N6 | 0.61309 (18) | 0.59868 (17) | 0.47635 (15) | 0.0290 (5) | |
N7 | 0.4892 (3) | 1.0103 (3) | 0.2817 (2) | 0.0583 (11) | |
N8 | 0.4921 (2) | 0.86435 (19) | −0.1525 (2) | 0.0380 (6) | |
C1 | 0.86952 (16) | 0.62440 (15) | 0.35126 (14) | 0.0187 (4) | |
C2 | 0.86233 (18) | 0.63451 (17) | 0.43869 (14) | 0.0210 (4) | |
C3 | 0.8751 (2) | 0.56420 (18) | 0.48703 (16) | 0.0261 (5) | |
H3 | 0.884687 | 0.512773 | 0.462218 | 0.031* | |
C4 | 0.8740 (2) | 0.5686 (2) | 0.57046 (17) | 0.0321 (6) | |
H4 | 0.882371 | 0.520732 | 0.602696 | 0.038* | |
C5 | 0.8604 (2) | 0.6443 (2) | 0.60579 (17) | 0.0358 (7) | |
H5 | 0.861196 | 0.648234 | 0.662886 | 0.043* | |
C6 | 0.8456 (2) | 0.7142 (2) | 0.55925 (16) | 0.0332 (6) | |
H6 | 0.835577 | 0.765191 | 0.584798 | 0.040* | |
C7 | 0.8454 (2) | 0.71057 (18) | 0.47441 (15) | 0.0248 (5) | |
C8 | 0.78751 (19) | 0.94529 (15) | 0.25412 (15) | 0.0213 (4) | |
C9 | 0.7475 (2) | 1.02746 (16) | 0.24081 (15) | 0.0231 (5) | |
C10 | 0.7290 (3) | 1.07315 (19) | 0.30896 (18) | 0.0354 (7) | |
H10 | 0.740587 | 1.049507 | 0.360992 | 0.042* | |
C11 | 0.6941 (4) | 1.1521 (2) | 0.3022 (2) | 0.0518 (11) | |
H11 | 0.682379 | 1.182691 | 0.349058 | 0.062* | |
C12 | 0.6762 (3) | 1.1862 (2) | 0.2253 (2) | 0.0452 (9) | |
H12 | 0.652336 | 1.240365 | 0.219919 | 0.054* | |
C13 | 0.6930 (2) | 1.14180 (17) | 0.15718 (17) | 0.0305 (6) | |
H13 | 0.679519 | 1.165580 | 0.105426 | 0.037* | |
C14 | 0.7298 (2) | 1.06154 (15) | 0.16324 (15) | 0.0217 (4) | |
C15 | 0.76197 (17) | 0.84357 (14) | −0.06743 (13) | 0.0163 (4) | |
C16 | 0.73348 (17) | 0.82784 (15) | −0.15250 (14) | 0.0188 (4) | |
C17 | 0.7173 (2) | 0.89589 (17) | −0.20221 (16) | 0.0266 (5) | |
H17 | 0.723889 | 0.949159 | −0.179553 | 0.032* | |
C18 | 0.6918 (3) | 0.8877 (2) | −0.28359 (18) | 0.0364 (7) | |
H18 | 0.683475 | 0.934520 | −0.317235 | 0.044* | |
C19 | 0.6785 (3) | 0.8092 (2) | −0.31541 (18) | 0.0370 (7) | |
H19 | 0.658535 | 0.802855 | −0.370895 | 0.044* | |
C20 | 0.6938 (2) | 0.74110 (18) | −0.26811 (16) | 0.0278 (5) | |
H20 | 0.684501 | 0.688270 | −0.291265 | 0.033* | |
C21 | 0.72295 (18) | 0.74846 (15) | −0.18567 (14) | 0.0197 (4) | |
C22 | 0.83631 (17) | 0.51901 (15) | 0.03055 (15) | 0.0190 (4) | |
C23 | 0.84626 (17) | 0.43050 (14) | 0.04471 (15) | 0.0197 (4) | |
C24 | 0.8402 (2) | 0.37860 (16) | −0.02240 (17) | 0.0245 (5) | |
H24 | 0.829900 | 0.401564 | −0.074839 | 0.029* | |
C25 | 0.8490 (2) | 0.29459 (17) | −0.0142 (2) | 0.0306 (6) | |
H25 | 0.844732 | 0.260176 | −0.060464 | 0.037* | |
C26 | 0.8642 (2) | 0.26108 (17) | 0.0632 (2) | 0.0319 (6) | |
H26 | 0.869740 | 0.203475 | 0.069847 | 0.038* | |
C27 | 0.8711 (2) | 0.31183 (17) | 0.13012 (19) | 0.0297 (6) | |
H27 | 0.881245 | 0.288262 | 0.182318 | 0.036* | |
C28 | 0.86365 (18) | 0.39730 (15) | 0.12278 (16) | 0.0208 (4) | |
C29 | 1.09125 (18) | 0.61447 (17) | 0.19911 (16) | 0.0231 (5) | |
C30 | 1.19483 (18) | 0.59768 (17) | 0.21915 (16) | 0.0232 (5) | |
C31 | 1.2604 (2) | 0.66010 (19) | 0.20837 (19) | 0.0291 (5) | |
H31 | 1.240250 | 0.711423 | 0.186383 | 0.035* | |
C32 | 1.3555 (2) | 0.6458 (2) | 0.2304 (2) | 0.0343 (6) | |
C33 | 1.3867 (2) | 0.5711 (2) | 0.26120 (19) | 0.0326 (6) | |
H33 | 1.452044 | 0.562114 | 0.275118 | 0.039* | |
C34 | 1.3216 (2) | 0.5096 (2) | 0.27153 (18) | 0.0296 (6) | |
H34 | 1.342280 | 0.458220 | 0.292975 | 0.036* | |
C35 | 1.2258 (2) | 0.52263 (18) | 0.25067 (17) | 0.0256 (5) | |
H35 | 1.181605 | 0.480122 | 0.257983 | 0.031* | |
C36 | 1.00847 (19) | 0.92630 (16) | 0.08202 (16) | 0.0229 (5) | |
C37 | 1.09942 (19) | 0.96143 (16) | 0.05575 (15) | 0.0228 (5) | |
C38 | 1.1799 (2) | 0.91298 (18) | 0.06101 (17) | 0.0275 (5) | |
H38 | 1.177235 | 0.858381 | 0.080410 | 0.033* | |
C39 | 1.2644 (2) | 0.9450 (2) | 0.0377 (2) | 0.0318 (6) | |
C40 | 1.2704 (2) | 1.0247 (2) | 0.01019 (18) | 0.0318 (6) | |
H40 | 1.328891 | 1.046305 | −0.004390 | 0.038* | |
C41 | 1.1894 (2) | 1.07257 (18) | 0.00434 (17) | 0.0291 (6) | |
H41 | 1.192473 | 1.127102 | −0.015157 | 0.035* | |
C42 | 1.1037 (2) | 1.04164 (17) | 0.02669 (16) | 0.0255 (5) | |
H42 | 1.048582 | 1.074773 | 0.022236 | 0.031* | |
C43 | 1.0099 (2) | 0.69213 (16) | −0.05311 (17) | 0.0267 (5) | |
C44 | 1.1038 (2) | 0.66875 (17) | −0.08435 (17) | 0.0273 (5) | |
C45 | 1.1853 (2) | 0.67586 (18) | −0.0333 (2) | 0.0311 (6) | |
H45 | 1.182075 | 0.696497 | 0.019891 | 0.037* | |
C46 | 1.2717 (2) | 0.65257 (19) | −0.0605 (2) | 0.0353 (7) | |
C47 | 1.2781 (3) | 0.6242 (2) | −0.1388 (2) | 0.0407 (8) | |
H47 | 1.337575 | 0.609879 | −0.157422 | 0.049* | |
C48 | 1.1958 (3) | 0.6172 (2) | −0.1893 (2) | 0.0375 (7) | |
H48 | 1.199314 | 0.597953 | −0.242982 | 0.045* | |
C49 | 1.1085 (3) | 0.63816 (18) | −0.16235 (18) | 0.0318 (6) | |
H49 | 1.052487 | 0.631654 | −0.196770 | 0.038* | |
C50 | 1.0534 (3) | 0.8454 (2) | 0.3205 (2) | 0.0372 (7) | |
H50 | 1.040451 | 0.833992 | 0.264771 | 0.045* | |
C51 | 1.1663 (3) | 0.8825 (2) | 0.4306 (2) | 0.0439 (8) | |
H51A | 1.197463 | 0.936011 | 0.435834 | 0.066* | |
H51B | 1.209159 | 0.840091 | 0.453451 | 0.066* | |
H51C | 1.108709 | 0.883197 | 0.459604 | 0.066* | |
C52 | 1.2180 (3) | 0.8640 (3) | 0.2919 (3) | 0.0493 (9) | |
H52A | 1.194479 | 0.841259 | 0.239647 | 0.074* | |
H52B | 1.269913 | 0.829932 | 0.315277 | 0.074* | |
H52C | 1.240804 | 0.919863 | 0.284372 | 0.074* | |
C53 | 0.6344 (2) | 0.56990 (19) | 0.40588 (18) | 0.0287 (5) | |
H53 | 0.648914 | 0.513254 | 0.402979 | 0.034* | |
C54 | 0.5930 (3) | 0.6854 (3) | 0.4853 (3) | 0.0496 (10) | |
H54A | 0.652425 | 0.715561 | 0.495198 | 0.074* | |
H54B | 0.553887 | 0.693345 | 0.530827 | 0.074* | |
H54C | 0.559159 | 0.705839 | 0.435730 | 0.074* | |
C55 | 0.6146 (3) | 0.5472 (3) | 0.5480 (2) | 0.0473 (9) | |
H55A | 0.630461 | 0.490895 | 0.533684 | 0.071* | |
H55B | 0.552273 | 0.548074 | 0.569726 | 0.071* | |
H55C | 0.662057 | 0.567908 | 0.588780 | 0.071* | |
C56 | 0.5413 (3) | 0.9439 (3) | 0.2970 (3) | 0.0561 (12) | |
H56 | 0.564073 | 0.934855 | 0.351475 | 0.067* | |
C57 | 0.4582 (5) | 1.0323 (4) | 0.1996 (3) | 0.0798 (19) | |
H57A | 0.485907 | 0.994340 | 0.162163 | 0.120* | |
H57B | 0.478695 | 1.088213 | 0.188577 | 0.120* | |
H57C | 0.389196 | 1.029137 | 0.192349 | 0.120* | |
C58 | 0.4721 (4) | 1.0682 (5) | 0.3470 (4) | 0.086 (2) | |
H58A | 0.492393 | 1.123106 | 0.332017 | 0.129* | |
H58B | 0.507917 | 1.050939 | 0.396783 | 0.129* | |
H58C | 0.404530 | 1.069058 | 0.355617 | 0.129* | |
C59 | 0.5163 (2) | 0.7986 (2) | −0.1100 (2) | 0.0371 (7) | |
H59 | 0.507364 | 0.747153 | −0.136144 | 0.045* | |
C60 | 0.5023 (3) | 0.9463 (2) | −0.1198 (3) | 0.0470 (9) | |
H60A | 0.546487 | 0.977347 | −0.150636 | 0.071* | |
H60B | 0.526599 | 0.943363 | −0.063153 | 0.071* | |
H60C | 0.440667 | 0.973627 | −0.123632 | 0.071* | |
C61 | 0.4571 (4) | 0.8571 (3) | −0.2372 (3) | 0.0595 (12) | |
H61A | 0.484238 | 0.900789 | −0.268536 | 0.089* | |
H61B | 0.388059 | 0.861744 | −0.241617 | 0.089* | |
H61C | 0.475446 | 0.803758 | −0.258093 | 0.089* | |
O27 | 0.6052 (6) | 0.5130 (3) | 0.0592 (4) | 0.0320 (11) | 0.718 (6) |
C62 | 0.6006 (3) | 0.4733 (3) | −0.0046 (3) | 0.0298 (8) | 0.718 (6) |
H62 | 0.594657 | 0.502532 | −0.054164 | 0.036* | 0.718 (6) |
N9 | 0.6034 (3) | 0.3918 (2) | −0.0072 (2) | 0.0237 (7) | 0.718 (6) |
C63 | 0.6113 (4) | 0.3432 (3) | 0.0650 (3) | 0.0378 (10) | 0.718 (6) |
H63A | 0.566156 | 0.297783 | 0.059700 | 0.057* | 0.718 (6) |
H63B | 0.597531 | 0.377271 | 0.111236 | 0.057* | 0.718 (6) |
H63C | 0.675588 | 0.321378 | 0.073329 | 0.057* | 0.718 (6) |
C64 | 0.6022 (12) | 0.3530 (7) | −0.0877 (6) | 0.045 (3) | 0.718 (6) |
H64A | 0.594719 | 0.395288 | −0.129559 | 0.067* | 0.718 (6) |
H64B | 0.549386 | 0.314372 | −0.094251 | 0.067* | 0.718 (6) |
H64C | 0.661727 | 0.323691 | −0.092731 | 0.067* | 0.718 (6) |
O27B | 0.616 (2) | 0.5054 (13) | 0.0773 (14) | 0.061 (6) | 0.282 (6) |
C62B | 0.6184 (8) | 0.4417 (9) | 0.0424 (8) | 0.041 (2) | 0.282 (6) |
H62B | 0.635682 | 0.396191 | 0.075905 | 0.049* | 0.282 (6) |
N9B | 0.6016 (8) | 0.4235 (9) | −0.0353 (8) | 0.047 (3) | 0.282 (6) |
C63B | 0.5828 (10) | 0.4949 (11) | −0.0902 (9) | 0.057 (4) | 0.282 (6) |
H63D | 0.642836 | 0.517217 | −0.105915 | 0.085* | 0.282 (6) |
H63E | 0.548678 | 0.537152 | −0.062287 | 0.085* | 0.282 (6) |
H63F | 0.544488 | 0.477096 | −0.138570 | 0.085* | 0.282 (6) |
C64B | 0.599 (2) | 0.3423 (13) | −0.0723 (17) | 0.035 (5) | 0.282 (6) |
H64D | 0.557796 | 0.343515 | −0.122357 | 0.052* | 0.282 (6) |
H64E | 0.574243 | 0.302599 | −0.034928 | 0.052* | 0.282 (6) |
H64F | 0.662842 | 0.326207 | −0.084474 | 0.052* | 0.282 (6) |
U11 | U22 | U33 | U12 | U13 | U23 | |
Mn1 | 0.02092 (15) | 0.01406 (15) | 0.01640 (14) | 0.00043 (12) | 0.00155 (11) | 0.00134 (12) |
Mn2 | 0.02549 (16) | 0.01237 (15) | 0.01608 (15) | 0.00079 (12) | 0.00443 (12) | 0.00244 (12) |
Mn3 | 0.03305 (19) | 0.01683 (16) | 0.01285 (14) | 0.00786 (14) | 0.00139 (13) | 0.00027 (12) |
Mn4 | 0.02744 (17) | 0.01202 (15) | 0.01300 (14) | 0.00354 (13) | −0.00050 (12) | −0.00084 (11) |
Mn5 | 0.03203 (19) | 0.01313 (15) | 0.01381 (14) | 0.00237 (13) | −0.00060 (13) | −0.00134 (12) |
Cl1 | 0.0331 (4) | 0.0563 (6) | 0.0964 (9) | −0.0184 (4) | −0.0115 (5) | 0.0191 (6) |
Cl2 | 0.0388 (4) | 0.0540 (6) | 0.0789 (8) | 0.0107 (4) | 0.0175 (5) | 0.0049 (5) |
Cl3 | 0.0371 (4) | 0.0388 (5) | 0.0747 (7) | −0.0005 (3) | 0.0096 (4) | −0.0113 (4) |
Na1 | 0.0287 (5) | 0.0207 (5) | 0.0222 (5) | 0.0017 (4) | 0.0046 (4) | 0.0016 (4) |
O1 | 0.0289 (8) | 0.0132 (7) | 0.0126 (7) | 0.0023 (6) | 0.0039 (6) | −0.0002 (5) |
O2 | 0.0317 (9) | 0.0178 (8) | 0.0180 (8) | 0.0020 (7) | 0.0046 (7) | 0.0030 (6) |
O3 | 0.0571 (14) | 0.0270 (10) | 0.0143 (8) | 0.0167 (10) | 0.0049 (8) | 0.0022 (7) |
O4 | 0.0367 (10) | 0.0145 (8) | 0.0152 (7) | 0.0095 (7) | 0.0035 (7) | 0.0020 (6) |
O5 | 0.0431 (11) | 0.0203 (9) | 0.0152 (8) | 0.0099 (8) | 0.0007 (7) | −0.0009 (6) |
O6 | 0.0463 (11) | 0.0153 (8) | 0.0157 (8) | 0.0106 (8) | −0.0002 (7) | −0.0002 (6) |
O7 | 0.0257 (8) | 0.0144 (7) | 0.0118 (6) | 0.0013 (6) | −0.0005 (6) | −0.0025 (5) |
O8 | 0.0293 (9) | 0.0135 (7) | 0.0159 (7) | 0.0018 (6) | −0.0009 (6) | −0.0003 (6) |
O9 | 0.0475 (12) | 0.0165 (8) | 0.0183 (8) | 0.0005 (8) | −0.0062 (8) | −0.0019 (7) |
O10 | 0.0296 (8) | 0.0117 (7) | 0.0149 (7) | 0.0012 (6) | 0.0012 (6) | 0.0013 (6) |
O11 | 0.0376 (10) | 0.0144 (8) | 0.0193 (8) | 0.0025 (7) | −0.0003 (7) | −0.0017 (6) |
O12 | 0.0425 (11) | 0.0133 (8) | 0.0218 (9) | −0.0002 (7) | 0.0077 (8) | 0.0034 (6) |
O13 | 0.0239 (9) | 0.0294 (11) | 0.0461 (13) | 0.0035 (8) | −0.0003 (9) | 0.0146 (9) |
O14 | 0.0233 (9) | 0.0235 (9) | 0.0331 (10) | 0.0012 (7) | 0.0031 (7) | −0.0009 (8) |
O15 | 0.0310 (9) | 0.0206 (9) | 0.0230 (9) | −0.0066 (7) | −0.0004 (7) | 0.0021 (7) |
O16 | 0.0293 (9) | 0.0240 (10) | 0.0323 (10) | −0.0050 (7) | 0.0006 (8) | 0.0030 (8) |
O17 | 0.0374 (11) | 0.0285 (10) | 0.0305 (10) | −0.0010 (8) | 0.0170 (9) | −0.0079 (8) |
O18 | 0.0393 (11) | 0.0305 (11) | 0.0226 (9) | 0.0025 (8) | 0.0097 (8) | −0.0028 (8) |
O19 | 0.0326 (10) | 0.0308 (11) | 0.0220 (9) | −0.0035 (8) | 0.0083 (8) | 0.0001 (8) |
O20 | 0.0267 (9) | 0.0295 (10) | 0.0286 (10) | 0.0059 (8) | 0.0052 (7) | 0.0044 (8) |
O21 | 0.0283 (10) | 0.0340 (11) | 0.0275 (10) | 0.0060 (8) | 0.0022 (8) | −0.0021 (8) |
O22 | 0.0306 (10) | 0.0203 (9) | 0.0334 (10) | −0.0040 (7) | 0.0025 (8) | 0.0017 (8) |
O23 | 0.0461 (13) | 0.0329 (12) | 0.0356 (12) | −0.0029 (10) | −0.0113 (10) | −0.0017 (9) |
O24 | 0.0390 (11) | 0.0357 (12) | 0.0248 (9) | −0.0002 (9) | 0.0075 (8) | 0.0008 (8) |
O25 | 0.0397 (13) | 0.0560 (17) | 0.0387 (13) | 0.0115 (11) | 0.0076 (10) | 0.0007 (12) |
O26 | 0.0323 (11) | 0.0356 (12) | 0.0420 (13) | −0.0004 (9) | −0.0024 (9) | 0.0028 (10) |
O28 | 0.047 (2) | 0.061 (3) | 0.081 (3) | −0.008 (2) | 0.015 (2) | −0.015 (2) |
N1 | 0.0230 (9) | 0.0170 (9) | 0.0120 (8) | 0.0031 (7) | 0.0019 (7) | 0.0005 (7) |
N2 | 0.0312 (10) | 0.0126 (8) | 0.0145 (8) | 0.0060 (7) | 0.0009 (7) | 0.0001 (7) |
N3 | 0.0245 (9) | 0.0141 (8) | 0.0103 (7) | 0.0009 (7) | 0.0006 (6) | −0.0010 (6) |
N4 | 0.0235 (9) | 0.0118 (8) | 0.0171 (8) | 0.0011 (6) | 0.0035 (7) | 0.0019 (7) |
N5 | 0.0488 (15) | 0.0284 (13) | 0.0294 (12) | 0.0025 (11) | −0.0073 (11) | −0.0042 (10) |
N6 | 0.0276 (11) | 0.0357 (13) | 0.0244 (11) | −0.0027 (9) | 0.0074 (9) | −0.0019 (9) |
N7 | 0.0481 (18) | 0.080 (3) | 0.0462 (19) | 0.0328 (19) | −0.0014 (15) | −0.0175 (18) |
N8 | 0.0335 (13) | 0.0356 (15) | 0.0437 (16) | 0.0034 (11) | −0.0053 (11) | −0.0023 (12) |
C1 | 0.0184 (9) | 0.0215 (11) | 0.0165 (9) | 0.0029 (8) | 0.0022 (7) | 0.0029 (8) |
C2 | 0.0212 (10) | 0.0259 (12) | 0.0160 (9) | 0.0046 (9) | 0.0030 (8) | 0.0040 (8) |
C3 | 0.0286 (12) | 0.0286 (13) | 0.0214 (11) | 0.0037 (10) | 0.0044 (9) | 0.0083 (10) |
C4 | 0.0385 (15) | 0.0379 (16) | 0.0204 (11) | 0.0077 (12) | 0.0059 (11) | 0.0113 (11) |
C5 | 0.0440 (16) | 0.0474 (19) | 0.0166 (11) | 0.0171 (14) | 0.0059 (11) | 0.0078 (11) |
C6 | 0.0454 (16) | 0.0395 (16) | 0.0147 (10) | 0.0142 (13) | 0.0025 (10) | 0.0024 (10) |
C7 | 0.0301 (12) | 0.0301 (13) | 0.0142 (10) | 0.0083 (10) | 0.0021 (9) | 0.0042 (9) |
C8 | 0.0321 (12) | 0.0159 (10) | 0.0157 (9) | 0.0051 (9) | −0.0005 (8) | −0.0011 (8) |
C9 | 0.0345 (12) | 0.0169 (10) | 0.0174 (10) | 0.0075 (9) | 0.0002 (9) | −0.0033 (8) |
C10 | 0.061 (2) | 0.0251 (14) | 0.0201 (12) | 0.0167 (13) | 0.0028 (12) | −0.0035 (10) |
C11 | 0.100 (3) | 0.0296 (16) | 0.0257 (14) | 0.0324 (19) | 0.0044 (17) | −0.0060 (12) |
C12 | 0.085 (3) | 0.0230 (14) | 0.0272 (14) | 0.0277 (16) | 0.0026 (16) | −0.0030 (11) |
C13 | 0.0494 (17) | 0.0179 (12) | 0.0242 (12) | 0.0126 (11) | 0.0020 (11) | −0.0003 (9) |
C14 | 0.0322 (12) | 0.0134 (10) | 0.0189 (10) | 0.0045 (8) | −0.0013 (9) | −0.0019 (8) |
C15 | 0.0216 (10) | 0.0140 (9) | 0.0135 (9) | −0.0001 (7) | 0.0026 (7) | −0.0006 (7) |
C16 | 0.0248 (10) | 0.0180 (10) | 0.0136 (9) | 0.0005 (8) | 0.0018 (8) | 0.0015 (8) |
C17 | 0.0436 (15) | 0.0191 (11) | 0.0164 (10) | 0.0021 (10) | −0.0033 (10) | 0.0022 (8) |
C18 | 0.061 (2) | 0.0290 (15) | 0.0179 (11) | 0.0055 (13) | −0.0065 (12) | 0.0041 (10) |
C19 | 0.064 (2) | 0.0288 (15) | 0.0163 (11) | 0.0072 (14) | −0.0078 (12) | −0.0019 (10) |
C20 | 0.0434 (15) | 0.0240 (12) | 0.0153 (10) | 0.0023 (11) | −0.0020 (10) | −0.0038 (9) |
C21 | 0.0256 (11) | 0.0198 (11) | 0.0136 (9) | 0.0003 (8) | 0.0016 (8) | −0.0016 (8) |
C22 | 0.0223 (10) | 0.0154 (10) | 0.0199 (10) | 0.0006 (8) | 0.0047 (8) | −0.0018 (8) |
C23 | 0.0214 (10) | 0.0133 (9) | 0.0248 (11) | −0.0006 (8) | 0.0043 (8) | −0.0010 (8) |
C24 | 0.0290 (12) | 0.0165 (10) | 0.0283 (12) | 0.0010 (9) | 0.0046 (10) | −0.0027 (9) |
C25 | 0.0383 (15) | 0.0153 (11) | 0.0380 (15) | 0.0002 (10) | 0.0023 (12) | −0.0064 (10) |
C26 | 0.0429 (16) | 0.0138 (11) | 0.0396 (16) | 0.0000 (10) | 0.0070 (13) | −0.0009 (10) |
C27 | 0.0413 (15) | 0.0142 (11) | 0.0345 (14) | 0.0010 (10) | 0.0087 (12) | 0.0026 (10) |
C28 | 0.0234 (10) | 0.0138 (10) | 0.0258 (11) | −0.0003 (8) | 0.0065 (9) | 0.0016 (8) |
C29 | 0.0234 (11) | 0.0234 (12) | 0.0224 (11) | 0.0018 (9) | 0.0007 (9) | 0.0004 (9) |
C30 | 0.0216 (10) | 0.0260 (12) | 0.0220 (11) | 0.0029 (9) | 0.0010 (8) | 0.0006 (9) |
C31 | 0.0282 (12) | 0.0247 (13) | 0.0339 (14) | −0.0010 (10) | −0.0012 (10) | 0.0050 (11) |
C32 | 0.0263 (13) | 0.0376 (16) | 0.0382 (16) | −0.0050 (11) | −0.0038 (11) | 0.0041 (13) |
C33 | 0.0244 (12) | 0.0424 (17) | 0.0304 (14) | 0.0055 (11) | −0.0023 (10) | −0.0014 (12) |
C34 | 0.0322 (13) | 0.0312 (14) | 0.0254 (12) | 0.0096 (11) | 0.0025 (10) | 0.0016 (10) |
C35 | 0.0289 (12) | 0.0237 (12) | 0.0246 (11) | 0.0038 (9) | 0.0051 (9) | 0.0026 (9) |
C36 | 0.0296 (12) | 0.0185 (11) | 0.0204 (10) | −0.0057 (9) | 0.0003 (9) | −0.0017 (8) |
C37 | 0.0306 (12) | 0.0196 (11) | 0.0180 (10) | −0.0062 (9) | 0.0008 (9) | −0.0018 (8) |
C38 | 0.0340 (13) | 0.0227 (12) | 0.0261 (12) | −0.0026 (10) | 0.0044 (10) | 0.0004 (10) |
C39 | 0.0318 (14) | 0.0326 (15) | 0.0322 (14) | −0.0012 (11) | 0.0103 (11) | −0.0008 (11) |
C40 | 0.0350 (14) | 0.0359 (15) | 0.0255 (12) | −0.0101 (12) | 0.0092 (11) | −0.0029 (11) |
C41 | 0.0420 (15) | 0.0256 (13) | 0.0206 (11) | −0.0092 (11) | 0.0079 (10) | −0.0003 (9) |
C42 | 0.0360 (13) | 0.0203 (11) | 0.0204 (11) | −0.0047 (10) | 0.0032 (10) | 0.0003 (9) |
C43 | 0.0395 (14) | 0.0190 (11) | 0.0238 (11) | 0.0041 (10) | 0.0165 (10) | 0.0035 (9) |
C44 | 0.0375 (14) | 0.0185 (11) | 0.0280 (12) | 0.0046 (10) | 0.0171 (11) | 0.0038 (9) |
C45 | 0.0392 (15) | 0.0206 (12) | 0.0354 (14) | 0.0032 (10) | 0.0163 (12) | 0.0011 (10) |
C46 | 0.0390 (15) | 0.0218 (13) | 0.0471 (18) | 0.0033 (11) | 0.0157 (14) | 0.0017 (12) |
C47 | 0.0508 (19) | 0.0258 (14) | 0.0492 (19) | 0.0122 (13) | 0.0282 (16) | 0.0025 (13) |
C48 | 0.057 (2) | 0.0253 (14) | 0.0334 (15) | 0.0121 (13) | 0.0249 (14) | 0.0018 (11) |
C49 | 0.0488 (17) | 0.0207 (12) | 0.0277 (13) | 0.0092 (11) | 0.0158 (12) | 0.0046 (10) |
C50 | 0.055 (2) | 0.0286 (15) | 0.0258 (13) | 0.0032 (13) | −0.0120 (13) | −0.0041 (11) |
C51 | 0.062 (2) | 0.0400 (19) | 0.0284 (15) | 0.0055 (16) | −0.0091 (15) | −0.0044 (13) |
C52 | 0.059 (2) | 0.042 (2) | 0.048 (2) | −0.0021 (17) | 0.0097 (18) | −0.0092 (16) |
C53 | 0.0343 (14) | 0.0271 (13) | 0.0252 (12) | −0.0022 (10) | 0.0069 (10) | −0.0024 (10) |
C54 | 0.048 (2) | 0.046 (2) | 0.057 (2) | 0.0014 (16) | 0.0213 (18) | −0.0219 (18) |
C55 | 0.048 (2) | 0.066 (3) | 0.0284 (15) | −0.0069 (18) | 0.0088 (14) | 0.0098 (16) |
C56 | 0.051 (2) | 0.083 (3) | 0.0343 (18) | 0.029 (2) | 0.0017 (16) | −0.0045 (19) |
C57 | 0.098 (4) | 0.087 (4) | 0.051 (3) | 0.052 (4) | −0.015 (3) | −0.008 (3) |
C58 | 0.073 (3) | 0.118 (5) | 0.066 (3) | 0.053 (4) | −0.001 (3) | −0.040 (3) |
C59 | 0.0301 (14) | 0.0285 (15) | 0.052 (2) | −0.0021 (11) | −0.0044 (13) | −0.0048 (13) |
C60 | 0.057 (2) | 0.0282 (16) | 0.055 (2) | 0.0054 (15) | 0.0016 (18) | −0.0017 (15) |
C61 | 0.054 (2) | 0.072 (3) | 0.050 (2) | 0.017 (2) | −0.0142 (19) | −0.010 (2) |
O27 | 0.036 (3) | 0.0222 (17) | 0.038 (3) | −0.0084 (14) | 0.003 (2) | −0.0039 (16) |
C62 | 0.0279 (17) | 0.0263 (19) | 0.035 (2) | −0.0040 (14) | −0.0005 (15) | 0.0004 (16) |
N9 | 0.0237 (14) | 0.0196 (15) | 0.0271 (16) | −0.0022 (12) | −0.0025 (12) | −0.0004 (12) |
C63 | 0.037 (2) | 0.031 (2) | 0.045 (3) | 0.0007 (17) | 0.0017 (18) | 0.0116 (19) |
C64 | 0.041 (5) | 0.055 (5) | 0.037 (4) | 0.002 (4) | −0.002 (3) | −0.006 (3) |
O27B | 0.049 (8) | 0.073 (10) | 0.061 (10) | −0.017 (8) | −0.004 (8) | −0.041 (8) |
C62B | 0.029 (4) | 0.043 (5) | 0.049 (5) | −0.006 (4) | −0.006 (4) | −0.004 (5) |
N9B | 0.029 (4) | 0.050 (6) | 0.063 (6) | −0.004 (4) | −0.002 (4) | −0.020 (5) |
C63B | 0.034 (6) | 0.090 (11) | 0.045 (7) | −0.007 (6) | −0.002 (5) | −0.022 (7) |
C64B | 0.030 (7) | 0.024 (6) | 0.051 (11) | −0.010 (5) | 0.015 (8) | −0.023 (8) |
Mn1—O15 | 2.123 (2) | C11—C12 | 1.400 (5) |
Mn1—O13 | 2.127 (2) | C11—H11 | 0.9500 |
Mn1—O17 | 2.158 (2) | C12—C13 | 1.379 (4) |
Mn1—O10 | 2.2439 (19) | C12—H12 | 0.9500 |
Mn1—O7 | 2.2496 (18) | C13—C14 | 1.412 (4) |
Mn1—O1 | 2.3965 (17) | C13—H13 | 0.9500 |
Mn1—O4 | 2.4973 (18) | C15—C16 | 1.464 (3) |
Mn1—Na1 | 3.3115 (12) | C16—C17 | 1.394 (3) |
Mn2—O12 | 1.8585 (19) | C16—C21 | 1.412 (3) |
Mn2—O1 | 1.9047 (17) | C17—C18 | 1.380 (4) |
Mn2—O2 | 1.9310 (19) | C17—H17 | 0.9500 |
Mn2—N4 | 1.959 (2) | C18—C19 | 1.394 (5) |
Mn2—O14 | 2.177 (2) | C18—H18 | 0.9500 |
Mn2—O19 | 2.491 (2) | C19—C20 | 1.370 (4) |
Mn2—Na1 | 3.6455 (12) | C19—H19 | 0.9500 |
Mn3—O3 | 1.858 (2) | C20—C21 | 1.407 (3) |
Mn3—O4 | 1.8888 (18) | C20—H20 | 0.9500 |
Mn3—O5 | 1.9366 (19) | C22—C23 | 1.470 (3) |
Mn3—N1 | 1.952 (2) | C23—C24 | 1.398 (4) |
Mn3—O23 | 2.216 (3) | C23—C28 | 1.411 (4) |
Mn3—O20 | 2.414 (2) | C24—C25 | 1.384 (4) |
Mn3—Na1 | 3.5489 (12) | C24—H24 | 0.9500 |
Mn4—O6 | 1.8523 (19) | C25—C26 | 1.400 (5) |
Mn4—O7 | 1.9088 (17) | C25—H25 | 0.9500 |
Mn4—O8 | 1.9457 (18) | C26—C27 | 1.384 (4) |
Mn4—N2 | 1.957 (2) | C26—H26 | 0.9500 |
Mn4—O16 | 2.156 (2) | C27—C28 | 1.405 (4) |
Mn4—O21 | 2.501 (2) | C27—H27 | 0.9500 |
Mn4—Na1 | 3.6236 (12) | C29—C30 | 1.509 (4) |
Mn5—O9 | 1.865 (2) | C30—C35 | 1.392 (4) |
Mn5—O10 | 1.8997 (18) | C30—C31 | 1.401 (4) |
Mn5—O11 | 1.9504 (18) | C31—C32 | 1.393 (4) |
Mn5—N3 | 1.966 (2) | C31—H31 | 0.9500 |
Mn5—O18 | 2.138 (2) | C32—C33 | 1.383 (5) |
Mn5—O22 | 2.444 (2) | C33—C34 | 1.385 (5) |
Mn5—Na1 | 3.5750 (11) | C33—H33 | 0.9500 |
Cl1—C32 | 1.737 (3) | C34—C35 | 1.394 (4) |
Cl2—C39 | 1.737 (3) | C34—H34 | 0.9500 |
Cl3—C46 | 1.737 (4) | C35—H35 | 0.9500 |
Na1—O22 | 2.401 (3) | C36—C37 | 1.507 (4) |
Na1—O20 | 2.432 (2) | C37—C38 | 1.387 (4) |
Na1—O19 | 2.519 (3) | C37—C42 | 1.399 (4) |
Na1—O21 | 2.556 (3) | C38—C39 | 1.390 (4) |
Na1—O7 | 2.572 (2) | C38—H38 | 0.9500 |
Na1—O1 | 2.589 (2) | C39—C40 | 1.385 (5) |
Na1—O10 | 2.637 (2) | C40—C41 | 1.387 (5) |
Na1—O4 | 2.669 (2) | C40—H40 | 0.9500 |
O1—N1 | 1.403 (2) | C41—C42 | 1.393 (4) |
O2—C1 | 1.301 (3) | C41—H41 | 0.9500 |
O3—C7 | 1.330 (3) | C42—H42 | 0.9500 |
O4—N2 | 1.404 (3) | C43—C44 | 1.514 (4) |
O5—C8 | 1.300 (3) | C44—C45 | 1.388 (5) |
O6—C14 | 1.328 (3) | C44—C49 | 1.395 (4) |
O7—N3 | 1.400 (2) | C45—C46 | 1.391 (4) |
O8—C15 | 1.305 (3) | C45—H45 | 0.9500 |
O9—C21 | 1.339 (3) | C46—C47 | 1.389 (5) |
O10—N4 | 1.400 (3) | C47—C48 | 1.393 (6) |
O11—C22 | 1.301 (3) | C47—H47 | 0.9500 |
O12—C28 | 1.329 (3) | C48—C49 | 1.392 (4) |
O13—C29 | 1.263 (3) | C48—H48 | 0.9500 |
O14—C29 | 1.260 (3) | C49—H49 | 0.9500 |
O15—C36 | 1.257 (3) | C50—H50 | 0.9500 |
O16—C36 | 1.253 (4) | C51—H51A | 0.9800 |
O17—C43 | 1.257 (3) | C51—H51B | 0.9800 |
O18—C43 | 1.257 (4) | C51—H51C | 0.9800 |
O19—H19A | 0.80 (2) | C52—H52A | 0.9800 |
O19—H19B | 0.83 (2) | C52—H52B | 0.9800 |
O20—H20A | 0.83 (2) | C52—H52C | 0.9800 |
O20—H20B | 0.86 (2) | C53—H53 | 0.9500 |
O21—H21A | 0.83 (2) | C54—H54A | 0.9800 |
O21—H21B | 0.86 (2) | C54—H54B | 0.9800 |
O22—H22A | 0.84 (2) | C54—H54C | 0.9800 |
O22—H22B | 0.84 (2) | C55—H55A | 0.9800 |
O23—C50 | 1.228 (5) | C55—H55B | 0.9800 |
O24—C53 | 1.229 (4) | C55—H55C | 0.9800 |
O25—C56 | 1.221 (5) | C56—H56 | 0.9500 |
O26—C59 | 1.242 (4) | C57—H57A | 0.9800 |
O28—H28A | 0.92 (2) | C57—H57B | 0.9800 |
O28—H28B | 0.90 (2) | C57—H57C | 0.9800 |
N1—C1 | 1.317 (3) | C58—H58A | 0.9800 |
N2—C8 | 1.321 (3) | C58—H58B | 0.9800 |
N3—C15 | 1.309 (3) | C58—H58C | 0.9800 |
N4—C22 | 1.310 (3) | C59—H59 | 0.9500 |
N5—C50 | 1.338 (5) | C60—H60A | 0.9800 |
N5—C51 | 1.451 (4) | C60—H60B | 0.9800 |
N5—C52 | 1.451 (5) | C60—H60C | 0.9800 |
N6—C53 | 1.317 (4) | C61—H61A | 0.9800 |
N6—C54 | 1.455 (5) | C61—H61B | 0.9800 |
N6—C55 | 1.457 (5) | C61—H61C | 0.9800 |
N7—C56 | 1.327 (6) | O27—C62 | 1.240 (7) |
N7—C57 | 1.448 (6) | C62—N9 | 1.334 (5) |
N7—C58 | 1.472 (6) | C62—H62 | 0.9500 |
N8—C59 | 1.317 (5) | N9—C63 | 1.435 (6) |
N8—C60 | 1.447 (5) | N9—C64 | 1.479 (10) |
N8—C61 | 1.462 (5) | C63—H63A | 0.9800 |
C1—C2 | 1.473 (3) | C63—H63B | 0.9800 |
C2—C7 | 1.405 (4) | C63—H63C | 0.9800 |
C2—C3 | 1.405 (4) | C64—H64A | 0.9800 |
C3—C4 | 1.389 (4) | C64—H64B | 0.9800 |
C3—H3 | 0.9500 | C64—H64C | 0.9800 |
C4—C5 | 1.388 (5) | O27B—C62B | 1.193 (19) |
C4—H4 | 0.9500 | C62B—N9B | 1.329 (16) |
C5—C6 | 1.387 (4) | C62B—H62B | 0.9500 |
C5—H5 | 0.9500 | N9B—C64B | 1.462 (17) |
C6—C7 | 1.411 (4) | N9B—C63B | 1.492 (19) |
C6—H6 | 0.9500 | C63B—H63D | 0.9800 |
C8—C9 | 1.468 (4) | C63B—H63E | 0.9800 |
C9—C10 | 1.397 (4) | C63B—H63F | 0.9800 |
C9—C14 | 1.409 (4) | C64B—H64D | 0.9800 |
C10—C11 | 1.383 (4) | C64B—H64E | 0.9800 |
C10—H10 | 0.9500 | C64B—H64F | 0.9800 |
O15—Mn1—O13 | 93.78 (9) | C50—N5—C52 | 121.7 (3) |
O15—Mn1—O17 | 83.90 (8) | C51—N5—C52 | 118.0 (3) |
O13—Mn1—O17 | 86.26 (10) | C53—N6—C54 | 119.8 (3) |
O15—Mn1—O10 | 154.16 (7) | C53—N6—C55 | 122.0 (3) |
O13—Mn1—O10 | 106.98 (8) | C54—N6—C55 | 118.1 (3) |
O17—Mn1—O10 | 82.32 (8) | C56—N7—C57 | 120.6 (4) |
O15—Mn1—O7 | 88.08 (7) | C56—N7—C58 | 120.3 (4) |
O13—Mn1—O7 | 175.86 (9) | C57—N7—C58 | 118.7 (4) |
O17—Mn1—O7 | 90.26 (8) | C59—N8—C60 | 122.6 (3) |
O10—Mn1—O7 | 70.26 (6) | C59—N8—C61 | 120.4 (3) |
O15—Mn1—O1 | 131.86 (7) | C60—N8—C61 | 117.0 (4) |
O13—Mn1—O1 | 79.95 (8) | O2—C1—N1 | 120.1 (2) |
O17—Mn1—O1 | 142.05 (7) | O2—C1—C2 | 119.7 (2) |
O10—Mn1—O1 | 68.52 (6) | N1—C1—C2 | 120.2 (2) |
O7—Mn1—O1 | 101.55 (6) | C7—C2—C3 | 120.0 (2) |
O15—Mn1—O4 | 78.10 (7) | C7—C2—C1 | 122.8 (2) |
O13—Mn1—O4 | 116.73 (8) | C3—C2—C1 | 117.2 (2) |
O17—Mn1—O4 | 151.39 (8) | C4—C3—C2 | 121.2 (3) |
O10—Mn1—O4 | 104.86 (7) | C4—C3—H3 | 119.4 |
O7—Mn1—O4 | 67.28 (6) | C2—C3—H3 | 119.4 |
O1—Mn1—O4 | 63.44 (6) | C5—C4—C3 | 118.7 (3) |
O15—Mn1—Na1 | 123.17 (6) | C5—C4—H4 | 120.7 |
O13—Mn1—Na1 | 130.21 (6) | C3—C4—H4 | 120.7 |
O17—Mn1—Na1 | 125.97 (7) | C6—C5—C4 | 121.2 (3) |
O10—Mn1—Na1 | 52.50 (5) | C6—C5—H5 | 119.4 |
O7—Mn1—Na1 | 50.83 (5) | C4—C5—H5 | 119.4 |
O1—Mn1—Na1 | 50.92 (5) | C5—C6—C7 | 120.8 (3) |
O4—Mn1—Na1 | 52.46 (5) | C5—C6—H6 | 119.6 |
O12—Mn2—O1 | 173.08 (9) | C7—C6—H6 | 119.6 |
O12—Mn2—O2 | 96.07 (8) | O3—C7—C2 | 124.6 (2) |
O1—Mn2—O2 | 82.34 (8) | O3—C7—C6 | 117.1 (3) |
O12—Mn2—N4 | 89.86 (8) | C2—C7—C6 | 118.1 (3) |
O1—Mn2—N4 | 90.57 (8) | O5—C8—N2 | 119.9 (2) |
O2—Mn2—N4 | 168.31 (8) | O5—C8—C9 | 119.8 (2) |
O12—Mn2—O14 | 95.23 (9) | N2—C8—C9 | 120.3 (2) |
O1—Mn2—O14 | 91.62 (8) | C10—C9—C14 | 119.9 (2) |
O2—Mn2—O14 | 94.59 (8) | C10—C9—C8 | 117.4 (2) |
N4—Mn2—O14 | 94.89 (8) | C14—C9—C8 | 122.7 (2) |
O12—Mn2—O19 | 94.11 (9) | C11—C10—C9 | 121.3 (3) |
O1—Mn2—O19 | 79.10 (8) | C11—C10—H10 | 119.3 |
O2—Mn2—O19 | 86.99 (8) | C9—C10—H10 | 119.3 |
N4—Mn2—O19 | 82.53 (8) | C10—C11—C12 | 119.0 (3) |
O14—Mn2—O19 | 170.31 (8) | C10—C11—H11 | 120.5 |
O12—Mn2—Na1 | 131.87 (7) | C12—C11—H11 | 120.5 |
O1—Mn2—Na1 | 42.64 (6) | C13—C12—C11 | 120.6 (3) |
O2—Mn2—Na1 | 101.83 (6) | C13—C12—H12 | 119.7 |
N4—Mn2—Na1 | 66.90 (6) | C11—C12—H12 | 119.7 |
O14—Mn2—Na1 | 126.85 (6) | C12—C13—C14 | 121.0 (3) |
O19—Mn2—Na1 | 43.60 (5) | C12—C13—H13 | 119.5 |
O3—Mn3—O4 | 176.78 (11) | C14—C13—H13 | 119.5 |
O3—Mn3—O5 | 97.50 (9) | O6—C14—C9 | 125.0 (2) |
O4—Mn3—O5 | 82.68 (8) | O6—C14—C13 | 116.8 (2) |
O3—Mn3—N1 | 91.49 (9) | C9—C14—C13 | 118.2 (2) |
O4—Mn3—N1 | 87.88 (8) | O8—C15—N3 | 120.4 (2) |
O5—Mn3—N1 | 167.83 (8) | O8—C15—C16 | 119.9 (2) |
O3—Mn3—O23 | 88.03 (11) | N3—C15—C16 | 119.7 (2) |
O4—Mn3—O23 | 95.18 (10) | C17—C16—C21 | 119.5 (2) |
O5—Mn3—O23 | 92.36 (10) | C17—C16—C15 | 117.0 (2) |
N1—Mn3—O23 | 96.15 (9) | C21—C16—C15 | 123.5 (2) |
O3—Mn3—O20 | 92.93 (10) | C18—C17—C16 | 121.5 (3) |
O4—Mn3—O20 | 83.86 (8) | C18—C17—H17 | 119.2 |
O5—Mn3—O20 | 87.05 (9) | C16—C17—H17 | 119.2 |
N1—Mn3—O20 | 84.30 (8) | C17—C18—C19 | 118.6 (3) |
O23—Mn3—O20 | 178.93 (9) | C17—C18—H18 | 120.7 |
O3—Mn3—Na1 | 129.36 (9) | C19—C18—H18 | 120.7 |
O4—Mn3—Na1 | 47.62 (7) | C20—C19—C18 | 121.2 (3) |
O5—Mn3—Na1 | 102.36 (6) | C20—C19—H19 | 119.4 |
N1—Mn3—Na1 | 65.50 (6) | C18—C19—H19 | 119.4 |
O23—Mn3—Na1 | 136.27 (7) | C19—C20—C21 | 120.8 (3) |
O20—Mn3—Na1 | 43.10 (5) | C19—C20—H20 | 119.6 |
O6—Mn4—O7 | 171.16 (9) | C21—C20—H20 | 119.6 |
O6—Mn4—O8 | 95.88 (8) | O9—C21—C20 | 117.5 (2) |
O7—Mn4—O8 | 81.92 (7) | O9—C21—C16 | 124.2 (2) |
O6—Mn4—N2 | 90.97 (8) | C20—C21—C16 | 118.3 (2) |
O7—Mn4—N2 | 89.88 (8) | O11—C22—N4 | 120.3 (2) |
O8—Mn4—N2 | 168.33 (9) | O11—C22—C23 | 120.3 (2) |
O6—Mn4—O16 | 95.41 (9) | N4—C22—C23 | 119.3 (2) |
O7—Mn4—O16 | 93.26 (8) | C24—C23—C28 | 119.8 (2) |
O8—Mn4—O16 | 93.06 (8) | C24—C23—C22 | 118.0 (2) |
N2—Mn4—O16 | 95.69 (9) | C28—C23—C22 | 122.2 (2) |
O6—Mn4—O21 | 91.92 (9) | C25—C24—C23 | 121.6 (3) |
O7—Mn4—O21 | 79.48 (8) | C25—C24—H24 | 119.2 |
O8—Mn4—O21 | 88.28 (8) | C23—C24—H24 | 119.2 |
N2—Mn4—O21 | 82.04 (9) | C24—C25—C26 | 119.0 (3) |
O16—Mn4—O21 | 172.37 (8) | C24—C25—H25 | 120.5 |
O6—Mn4—Na1 | 130.59 (7) | C26—C25—H25 | 120.5 |
O7—Mn4—Na1 | 42.75 (6) | C27—C26—C25 | 120.1 (3) |
O8—Mn4—Na1 | 103.60 (6) | C27—C26—H26 | 120.0 |
N2—Mn4—Na1 | 64.87 (7) | C25—C26—H26 | 120.0 |
O16—Mn4—Na1 | 127.67 (6) | C26—C27—C28 | 121.7 (3) |
O21—Mn4—Na1 | 44.83 (6) | C26—C27—H27 | 119.2 |
O9—Mn5—O10 | 171.38 (10) | C28—C27—H27 | 119.2 |
O9—Mn5—O11 | 98.50 (9) | O12—C28—C27 | 117.7 (2) |
O10—Mn5—O11 | 81.66 (8) | O12—C28—C23 | 124.4 (2) |
O9—Mn5—N3 | 91.18 (8) | C27—C28—C23 | 118.0 (2) |
O10—Mn5—N3 | 87.72 (8) | O14—C29—O13 | 126.7 (3) |
O11—Mn5—N3 | 168.08 (8) | O14—C29—C30 | 116.5 (2) |
O9—Mn5—O18 | 94.05 (10) | O13—C29—C30 | 116.8 (2) |
O10—Mn5—O18 | 94.57 (9) | C35—C30—C31 | 119.6 (3) |
O11—Mn5—O18 | 90.32 (9) | C35—C30—C29 | 121.3 (2) |
N3—Mn5—O18 | 95.95 (9) | C31—C30—C29 | 119.0 (2) |
O9—Mn5—O22 | 90.05 (9) | C32—C31—C30 | 119.0 (3) |
O10—Mn5—O22 | 81.33 (8) | C32—C31—H31 | 120.5 |
O11—Mn5—O22 | 90.71 (8) | C30—C31—H31 | 120.5 |
N3—Mn5—O22 | 82.29 (8) | C33—C32—C31 | 121.5 (3) |
O18—Mn5—O22 | 175.58 (8) | C33—C32—Cl1 | 120.0 (2) |
O9—Mn5—Na1 | 126.17 (7) | C31—C32—Cl1 | 118.5 (3) |
O10—Mn5—Na1 | 46.01 (6) | C32—C33—C34 | 119.1 (3) |
O11—Mn5—Na1 | 103.58 (6) | C32—C33—H33 | 120.4 |
N3—Mn5—Na1 | 64.84 (6) | C34—C33—H33 | 120.4 |
O18—Mn5—Na1 | 133.61 (6) | C33—C34—C35 | 120.4 (3) |
O22—Mn5—Na1 | 41.99 (6) | C33—C34—H34 | 119.8 |
O22—Na1—O20 | 142.14 (9) | C35—C34—H34 | 119.8 |
O22—Na1—O19 | 84.23 (8) | C30—C35—C34 | 120.2 (3) |
O20—Na1—O19 | 86.48 (8) | C30—C35—H35 | 119.9 |
O22—Na1—O21 | 84.10 (8) | C34—C35—H35 | 119.9 |
O20—Na1—O21 | 84.80 (8) | O16—C36—O15 | 126.4 (3) |
O19—Na1—O21 | 148.18 (9) | O16—C36—C37 | 117.1 (2) |
O22—Na1—O7 | 84.00 (7) | O15—C36—C37 | 116.5 (2) |
O20—Na1—O7 | 124.20 (8) | C38—C37—C42 | 120.0 (3) |
O19—Na1—O7 | 139.85 (8) | C38—C37—C36 | 118.9 (2) |
O21—Na1—O7 | 67.70 (7) | C42—C37—C36 | 121.1 (3) |
O22—Na1—O1 | 124.38 (8) | C37—C38—C39 | 119.4 (3) |
O20—Na1—O1 | 84.69 (7) | C37—C38—H38 | 120.3 |
O19—Na1—O1 | 67.42 (7) | C39—C38—H38 | 120.3 |
O21—Na1—O1 | 141.60 (8) | C40—C39—C38 | 121.4 (3) |
O7—Na1—O1 | 88.47 (6) | C40—C39—Cl2 | 120.2 (2) |
O22—Na1—O10 | 69.00 (7) | C38—C39—Cl2 | 118.4 (2) |
O20—Na1—O10 | 144.74 (8) | C39—C40—C41 | 118.8 (3) |
O19—Na1—O10 | 80.45 (7) | C39—C40—H40 | 120.6 |
O21—Na1—O10 | 122.08 (7) | C41—C40—H40 | 120.6 |
O7—Na1—O10 | 59.51 (6) | C40—C41—C42 | 120.8 (3) |
O1—Na1—O10 | 60.05 (6) | C40—C41—H41 | 119.6 |
O22—Na1—O4 | 144.38 (8) | C42—C41—H41 | 119.6 |
O20—Na1—O4 | 69.17 (7) | C41—C42—C37 | 119.5 (3) |
O19—Na1—O4 | 121.77 (8) | C41—C42—H42 | 120.2 |
O21—Na1—O4 | 83.15 (7) | C37—C42—H42 | 120.2 |
O7—Na1—O4 | 60.39 (6) | O17—C43—O18 | 126.4 (3) |
O1—Na1—O4 | 58.61 (6) | O17—C43—C44 | 116.4 (3) |
O10—Na1—O4 | 90.27 (6) | O18—C43—C44 | 117.2 (2) |
O22—Na1—Mn1 | 105.39 (6) | C45—C44—C49 | 120.2 (3) |
O20—Na1—Mn1 | 112.47 (7) | C45—C44—C43 | 119.0 (3) |
O19—Na1—Mn1 | 105.23 (6) | C49—C44—C43 | 120.8 (3) |
O21—Na1—Mn1 | 106.39 (6) | C44—C45—C46 | 119.6 (3) |
O7—Na1—Mn1 | 42.69 (4) | C44—C45—H45 | 120.2 |
O1—Na1—Mn1 | 45.93 (4) | C46—C45—H45 | 120.2 |
O10—Na1—Mn1 | 42.46 (4) | C47—C46—C45 | 121.0 (4) |
O4—Na1—Mn1 | 47.89 (4) | C47—C46—Cl3 | 119.7 (3) |
O22—Na1—Mn3 | 175.12 (7) | C45—C46—Cl3 | 119.3 (3) |
O20—Na1—Mn3 | 42.72 (6) | C46—C47—C48 | 118.8 (3) |
O19—Na1—Mn3 | 97.36 (6) | C46—C47—H47 | 120.6 |
O21—Na1—Mn3 | 96.76 (6) | C48—C47—H47 | 120.6 |
O7—Na1—Mn3 | 91.86 (5) | C49—C48—C47 | 120.9 (3) |
O1—Na1—Mn3 | 52.69 (4) | C49—C48—H48 | 119.6 |
O10—Na1—Mn3 | 106.64 (5) | C47—C48—H48 | 119.6 |
O4—Na1—Mn3 | 31.51 (4) | C48—C49—C44 | 119.5 (3) |
Mn1—Na1—Mn3 | 69.75 (2) | C48—C49—H49 | 120.3 |
O22—Na1—Mn5 | 42.92 (6) | C44—C49—H49 | 120.3 |
O20—Na1—Mn5 | 174.94 (7) | O23—C50—N5 | 124.6 (3) |
O19—Na1—Mn5 | 94.60 (6) | O23—C50—H50 | 117.7 |
O21—Na1—Mn5 | 96.74 (6) | N5—C50—H50 | 117.7 |
O7—Na1—Mn5 | 52.62 (4) | N5—C51—H51A | 109.5 |
O1—Na1—Mn5 | 91.16 (5) | N5—C51—H51B | 109.5 |
O10—Na1—Mn5 | 31.21 (4) | H51A—C51—H51B | 109.5 |
O4—Na1—Mn5 | 106.18 (5) | N5—C51—H51C | 109.5 |
Mn1—Na1—Mn5 | 62.48 (2) | H51A—C51—H51C | 109.5 |
Mn3—Na1—Mn5 | 132.22 (3) | H51B—C51—H51C | 109.5 |
O22—Na1—Mn4 | 98.29 (6) | N5—C52—H52A | 109.5 |
O20—Na1—Mn4 | 98.23 (6) | N5—C52—H52B | 109.5 |
O19—Na1—Mn4 | 168.10 (7) | H52A—C52—H52B | 109.5 |
O21—Na1—Mn4 | 43.63 (5) | N5—C52—H52C | 109.5 |
O7—Na1—Mn4 | 30.25 (4) | H52A—C52—H52C | 109.5 |
O1—Na1—Mn4 | 101.99 (5) | H52B—C52—H52C | 109.5 |
O10—Na1—Mn4 | 89.57 (5) | O24—C53—N6 | 125.5 (3) |
O4—Na1—Mn4 | 51.29 (4) | O24—C53—H53 | 117.2 |
Mn1—Na1—Mn4 | 62.87 (2) | N6—C53—H53 | 117.2 |
Mn3—Na1—Mn4 | 79.22 (3) | N6—C54—H54A | 109.5 |
Mn5—Na1—Mn4 | 79.77 (2) | N6—C54—H54B | 109.5 |
N1—O1—Mn2 | 112.41 (13) | H54A—C54—H54B | 109.5 |
N1—O1—Mn1 | 127.14 (13) | N6—C54—H54C | 109.5 |
Mn2—O1—Mn1 | 113.88 (7) | H54A—C54—H54C | 109.5 |
N1—O1—Na1 | 105.87 (13) | H54B—C54—H54C | 109.5 |
Mn2—O1—Na1 | 107.46 (8) | N6—C55—H55A | 109.5 |
Mn1—O1—Na1 | 83.15 (6) | N6—C55—H55B | 109.5 |
C1—O2—Mn2 | 112.00 (15) | H55A—C55—H55B | 109.5 |
C7—O3—Mn3 | 128.82 (18) | N6—C55—H55C | 109.5 |
N2—O4—Mn3 | 112.50 (13) | H55A—C55—H55C | 109.5 |
N2—O4—Mn1 | 119.12 (13) | H55B—C55—H55C | 109.5 |
Mn3—O4—Mn1 | 126.57 (8) | O25—C56—N7 | 125.9 (4) |
N2—O4—Na1 | 104.23 (14) | O25—C56—H56 | 117.0 |
Mn3—O4—Na1 | 100.87 (8) | N7—C56—H56 | 117.0 |
Mn1—O4—Na1 | 79.65 (6) | N7—C57—H57A | 109.5 |
C8—O5—Mn3 | 111.48 (16) | N7—C57—H57B | 109.5 |
C14—O6—Mn4 | 130.01 (16) | H57A—C57—H57B | 109.5 |
N3—O7—Mn4 | 112.74 (13) | N7—C57—H57C | 109.5 |
N3—O7—Mn1 | 117.20 (13) | H57A—C57—H57C | 109.5 |
Mn4—O7—Mn1 | 121.20 (8) | H57B—C57—H57C | 109.5 |
N3—O7—Na1 | 106.89 (13) | N7—C58—H58A | 109.5 |
Mn4—O7—Na1 | 107.00 (8) | N7—C58—H58B | 109.5 |
Mn1—O7—Na1 | 86.48 (6) | H58A—C58—H58B | 109.5 |
C15—O8—Mn4 | 111.56 (15) | N7—C58—H58C | 109.5 |
C21—O9—Mn5 | 127.58 (17) | H58A—C58—H58C | 109.5 |
N4—O10—Mn5 | 113.34 (13) | H58B—C58—H58C | 109.5 |
N4—O10—Mn1 | 119.59 (14) | O26—C59—N8 | 125.8 (3) |
Mn5—O10—Mn1 | 119.22 (8) | O26—C59—H59 | 117.1 |
N4—O10—Na1 | 110.70 (13) | N8—C59—H59 | 117.1 |
Mn5—O10—Na1 | 102.78 (8) | N8—C60—H60A | 109.5 |
Mn1—O10—Na1 | 85.04 (6) | N8—C60—H60B | 109.5 |
C22—O11—Mn5 | 111.76 (16) | H60A—C60—H60B | 109.5 |
C28—O12—Mn2 | 130.52 (16) | N8—C60—H60C | 109.5 |
C29—O13—Mn1 | 138.1 (2) | H60A—C60—H60C | 109.5 |
C29—O14—Mn2 | 130.32 (18) | H60B—C60—H60C | 109.5 |
C36—O15—Mn1 | 133.04 (17) | N8—C61—H61A | 109.5 |
C36—O16—Mn4 | 125.69 (18) | N8—C61—H61B | 109.5 |
C43—O17—Mn1 | 140.5 (2) | H61A—C61—H61B | 109.5 |
C43—O18—Mn5 | 122.73 (17) | N8—C61—H61C | 109.5 |
Mn2—O19—Na1 | 93.38 (8) | H61A—C61—H61C | 109.5 |
Mn2—O19—H19A | 112 (3) | H61B—C61—H61C | 109.5 |
Na1—O19—H19A | 116 (3) | O27—C62—N9 | 123.4 (5) |
Mn2—O19—H19B | 122 (3) | O27—C62—H62 | 118.3 |
Na1—O19—H19B | 109 (3) | N9—C62—H62 | 118.3 |
H19A—O19—H19B | 105 (5) | C62—N9—C63 | 121.7 (4) |
Mn3—O20—Na1 | 94.17 (8) | C62—N9—C64 | 117.3 (6) |
Mn3—O20—H20A | 110 (3) | C63—N9—C64 | 120.9 (6) |
Na1—O20—H20A | 113 (3) | N9—C63—H63A | 109.5 |
Mn3—O20—H20B | 109 (3) | N9—C63—H63B | 109.5 |
Na1—O20—H20B | 120 (3) | H63A—C63—H63B | 109.5 |
H20A—O20—H20B | 109 (5) | N9—C63—H63C | 109.5 |
Mn4—O21—Na1 | 91.54 (7) | H63A—C63—H63C | 109.5 |
Mn4—O21—H21A | 113 (3) | H63B—C63—H63C | 109.5 |
Na1—O21—H21A | 115 (3) | N9—C64—H64A | 109.5 |
Mn4—O21—H21B | 118 (3) | N9—C64—H64B | 109.5 |
Na1—O21—H21B | 127 (3) | H64A—C64—H64B | 109.5 |
H21A—O21—H21B | 93 (4) | N9—C64—H64C | 109.5 |
Na1—O22—Mn5 | 95.09 (8) | H64A—C64—H64C | 109.5 |
Na1—O22—H22A | 118 (3) | H64B—C64—H64C | 109.5 |
Mn5—O22—H22A | 108 (3) | O27B—C62B—N9B | 131.0 (18) |
Na1—O22—H22B | 113 (3) | O27B—C62B—H62B | 114.5 |
Mn5—O22—H22B | 117 (3) | N9B—C62B—H62B | 114.5 |
H22A—O22—H22B | 107 (4) | C62B—N9B—C64B | 127.5 (18) |
C50—O23—Mn3 | 125.9 (2) | C62B—N9B—C63B | 115.5 (12) |
H28A—O28—H28B | 111 (8) | C64B—N9B—C63B | 117.0 (16) |
C1—N1—O1 | 113.09 (19) | N9B—C63B—H63D | 109.5 |
C1—N1—Mn3 | 129.69 (16) | N9B—C63B—H63E | 109.5 |
O1—N1—Mn3 | 115.75 (14) | H63D—C63B—H63E | 109.5 |
C8—N2—O4 | 113.12 (19) | N9B—C63B—H63F | 109.5 |
C8—N2—Mn4 | 129.71 (17) | H63D—C63B—H63F | 109.5 |
O4—N2—Mn4 | 115.41 (14) | H63E—C63B—H63F | 109.5 |
C15—N3—O7 | 113.19 (18) | N9B—C64B—H64D | 109.5 |
C15—N3—Mn5 | 130.03 (16) | N9B—C64B—H64E | 109.5 |
O7—N3—Mn5 | 115.91 (14) | H64D—C64B—H64E | 109.5 |
C22—N4—O10 | 112.91 (19) | N9B—C64B—H64F | 109.5 |
C22—N4—Mn2 | 130.57 (17) | H64D—C64B—H64F | 109.5 |
O10—N4—Mn2 | 113.66 (14) | H64E—C64B—H64F | 109.5 |
C50—N5—C51 | 120.1 (3) | ||
O5—Mn3—O3—C7 | −178.3 (3) | C12—C13—C14—O6 | −179.0 (3) |
N1—Mn3—O3—C7 | 9.9 (3) | C12—C13—C14—C9 | 1.0 (5) |
O23—Mn3—O3—C7 | −86.2 (3) | Mn4—O8—C15—N3 | −3.9 (3) |
O20—Mn3—O3—C7 | 94.3 (3) | Mn4—O8—C15—C16 | 177.92 (17) |
Na1—Mn3—O3—C7 | 68.9 (3) | O7—N3—C15—O8 | 1.4 (3) |
O5—Mn3—O4—N2 | −3.66 (17) | Mn5—N3—C15—O8 | 170.19 (17) |
N1—Mn3—O4—N2 | 168.64 (17) | O7—N3—C15—C16 | 179.62 (19) |
O23—Mn3—O4—N2 | −95.38 (18) | Mn5—N3—C15—C16 | −11.6 (3) |
O20—Mn3—O4—N2 | 84.15 (17) | O8—C15—C16—C17 | 12.6 (3) |
Na1—Mn3—O4—N2 | 110.51 (18) | N3—C15—C16—C17 | −165.6 (2) |
O5—Mn3—O4—Mn1 | 160.73 (13) | O8—C15—C16—C21 | −168.0 (2) |
N1—Mn3—O4—Mn1 | −26.98 (12) | N3—C15—C16—C21 | 13.8 (4) |
O23—Mn3—O4—Mn1 | 69.01 (13) | C21—C16—C17—C18 | −0.5 (4) |
O20—Mn3—O4—Mn1 | −111.47 (12) | C15—C16—C17—C18 | 178.8 (3) |
Na1—Mn3—O4—Mn1 | −85.10 (11) | C16—C17—C18—C19 | 2.6 (5) |
O5—Mn3—O4—Na1 | −114.17 (9) | C17—C18—C19—C20 | −2.5 (6) |
N1—Mn3—O4—Na1 | 58.13 (8) | C18—C19—C20—C21 | 0.3 (5) |
O23—Mn3—O4—Na1 | 154.11 (9) | Mn5—O9—C21—C20 | 162.5 (2) |
O20—Mn3—O4—Na1 | −26.36 (7) | Mn5—O9—C21—C16 | −20.8 (4) |
O8—Mn4—O6—C14 | 165.9 (2) | C19—C20—C21—O9 | 178.7 (3) |
N2—Mn4—O6—C14 | −4.7 (3) | C19—C20—C21—C16 | 1.8 (4) |
O16—Mn4—O6—C14 | −100.5 (3) | C17—C16—C21—O9 | −178.4 (3) |
O21—Mn4—O6—C14 | 77.4 (3) | C15—C16—C21—O9 | 2.3 (4) |
Na1—Mn4—O6—C14 | 52.3 (3) | C17—C16—C21—C20 | −1.7 (4) |
O11—Mn5—O9—C21 | −168.8 (2) | C15—C16—C21—C20 | 179.0 (2) |
N3—Mn5—O9—C21 | 18.2 (2) | Mn5—O11—C22—N4 | 0.5 (3) |
O18—Mn5—O9—C21 | −77.8 (2) | Mn5—O11—C22—C23 | −177.99 (18) |
O22—Mn5—O9—C21 | 100.5 (2) | O10—N4—C22—O11 | 0.7 (3) |
Na1—Mn5—O9—C21 | 77.5 (2) | Mn2—N4—C22—O11 | 159.98 (19) |
O11—Mn5—O10—N4 | 1.38 (15) | O10—N4—C22—C23 | 179.1 (2) |
N3—Mn5—O10—N4 | 175.94 (16) | Mn2—N4—C22—C23 | −21.6 (3) |
O18—Mn5—O10—N4 | −88.27 (16) | O11—C22—C23—C24 | 14.8 (4) |
O22—Mn5—O10—N4 | 93.39 (15) | N4—C22—C23—C24 | −163.7 (2) |
Na1—Mn5—O10—N4 | 119.51 (17) | O11—C22—C23—C28 | −166.7 (2) |
O11—Mn5—O10—Mn1 | 150.42 (11) | N4—C22—C23—C28 | 14.8 (4) |
N3—Mn5—O10—Mn1 | −35.02 (10) | C28—C23—C24—C25 | 1.4 (4) |
O18—Mn5—O10—Mn1 | 60.77 (11) | C22—C23—C24—C25 | 179.9 (3) |
O22—Mn5—O10—Mn1 | −117.57 (10) | C23—C24—C25—C26 | 0.0 (4) |
Na1—Mn5—O10—Mn1 | −91.45 (10) | C24—C25—C26—C27 | −0.6 (5) |
O11—Mn5—O10—Na1 | −118.13 (9) | C25—C26—C27—C28 | −0.2 (5) |
N3—Mn5—O10—Na1 | 56.43 (8) | Mn2—O12—C28—C27 | 170.5 (2) |
O18—Mn5—O10—Na1 | 152.22 (8) | Mn2—O12—C28—C23 | −11.2 (4) |
O22—Mn5—O10—Na1 | −26.12 (7) | C26—C27—C28—O12 | −180.0 (3) |
O2—Mn2—O12—C28 | 175.4 (2) | C26—C27—C28—C23 | 1.6 (4) |
N4—Mn2—O12—C28 | 5.4 (2) | C24—C23—C28—O12 | 179.5 (2) |
O14—Mn2—O12—C28 | −89.4 (2) | C22—C23—C28—O12 | 1.1 (4) |
O19—Mn2—O12—C28 | 88.0 (2) | C24—C23—C28—C27 | −2.1 (4) |
Na1—Mn2—O12—C28 | 63.5 (3) | C22—C23—C28—C27 | 179.4 (2) |
Mn2—O1—N1—C1 | −1.0 (2) | Mn2—O14—C29—O13 | −8.8 (4) |
Mn1—O1—N1—C1 | −150.50 (16) | Mn2—O14—C29—C30 | 170.39 (17) |
Na1—O1—N1—C1 | 116.06 (17) | Mn1—O13—C29—O14 | −11.7 (5) |
Mn2—O1—N1—Mn3 | −168.51 (10) | Mn1—O13—C29—C30 | 169.1 (2) |
Mn1—O1—N1—Mn3 | 42.0 (2) | O14—C29—C30—C35 | −3.0 (4) |
Na1—O1—N1—Mn3 | −51.46 (16) | O13—C29—C30—C35 | 176.3 (3) |
Mn3—O4—N2—C8 | 1.8 (3) | O14—C29—C30—C31 | 179.3 (3) |
Mn1—O4—N2—C8 | −163.82 (18) | O13—C29—C30—C31 | −1.4 (4) |
Na1—O4—N2—C8 | 110.2 (2) | C35—C30—C31—C32 | −0.7 (4) |
Mn3—O4—N2—Mn4 | −164.55 (11) | C29—C30—C31—C32 | 177.1 (3) |
Mn1—O4—N2—Mn4 | 29.8 (2) | C30—C31—C32—C33 | 1.1 (5) |
Na1—O4—N2—Mn4 | −56.15 (16) | C30—C31—C32—Cl1 | −177.4 (2) |
Mn4—O7—N3—C15 | 1.8 (2) | C31—C32—C33—C34 | −1.0 (5) |
Mn1—O7—N3—C15 | −146.06 (16) | Cl1—C32—C33—C34 | 177.5 (3) |
Na1—O7—N3—C15 | 119.13 (17) | C32—C33—C34—C35 | 0.4 (5) |
Mn4—O7—N3—Mn5 | −168.60 (9) | C31—C30—C35—C34 | 0.1 (4) |
Mn1—O7—N3—Mn5 | 43.51 (18) | C29—C30—C35—C34 | −177.6 (3) |
Na1—O7—N3—Mn5 | −51.30 (16) | C33—C34—C35—C30 | 0.0 (4) |
Mn5—O10—N4—C22 | −1.5 (2) | Mn4—O16—C36—O15 | −4.6 (4) |
Mn1—O10—N4—C22 | −150.44 (16) | Mn4—O16—C36—C37 | 175.17 (17) |
Na1—O10—N4—C22 | 113.35 (18) | Mn1—O15—C36—O16 | 50.2 (4) |
Mn5—O10—N4—Mn2 | −164.47 (9) | Mn1—O15—C36—C37 | −129.6 (2) |
Mn1—O10—N4—Mn2 | 46.61 (19) | O16—C36—C37—C38 | −161.2 (3) |
Na1—O10—N4—Mn2 | −49.60 (16) | O15—C36—C37—C38 | 18.6 (4) |
Mn2—O2—C1—N1 | −3.8 (3) | O16—C36—C37—C42 | 19.1 (4) |
Mn2—O2—C1—C2 | 178.39 (17) | O15—C36—C37—C42 | −161.2 (2) |
O1—N1—C1—O2 | 3.2 (3) | C42—C37—C38—C39 | 0.4 (4) |
Mn3—N1—C1—O2 | 168.57 (18) | C36—C37—C38—C39 | −179.4 (3) |
O1—N1—C1—C2 | −179.0 (2) | C37—C38—C39—C40 | 0.9 (5) |
Mn3—N1—C1—C2 | −13.6 (3) | C37—C38—C39—Cl2 | −176.9 (2) |
O2—C1—C2—C7 | −174.0 (2) | C38—C39—C40—C41 | −1.5 (5) |
N1—C1—C2—C7 | 8.2 (4) | Cl2—C39—C40—C41 | 176.2 (2) |
O2—C1—C2—C3 | 7.2 (3) | C39—C40—C41—C42 | 0.9 (4) |
N1—C1—C2—C3 | −170.6 (2) | C40—C41—C42—C37 | 0.3 (4) |
C7—C2—C3—C4 | −1.8 (4) | C38—C37—C42—C41 | −0.9 (4) |
C1—C2—C3—C4 | 176.9 (3) | C36—C37—C42—C41 | 178.8 (2) |
C2—C3—C4—C5 | −0.3 (5) | Mn1—O17—C43—O18 | 42.8 (5) |
C3—C4—C5—C6 | 1.7 (5) | Mn1—O17—C43—C44 | −137.4 (3) |
C4—C5—C6—C7 | −0.9 (5) | Mn5—O18—C43—O17 | −16.1 (4) |
Mn3—O3—C7—C2 | −16.7 (5) | Mn5—O18—C43—C44 | 164.12 (18) |
Mn3—O3—C7—C6 | 166.4 (2) | O17—C43—C44—C45 | 18.1 (4) |
C3—C2—C7—O3 | −174.3 (3) | O18—C43—C44—C45 | −162.1 (3) |
C1—C2—C7—O3 | 7.0 (4) | O17—C43—C44—C49 | −163.8 (3) |
C3—C2—C7—C6 | 2.6 (4) | O18—C43—C44—C49 | 16.0 (4) |
C1—C2—C7—C6 | −176.1 (3) | C49—C44—C45—C46 | 0.2 (4) |
C5—C6—C7—O3 | 175.9 (3) | C43—C44—C45—C46 | 178.3 (3) |
C5—C6—C7—C2 | −1.2 (5) | C44—C45—C46—C47 | 1.7 (5) |
Mn3—O5—C8—N2 | −5.5 (3) | C44—C45—C46—Cl3 | −178.6 (2) |
Mn3—O5—C8—C9 | 175.6 (2) | C45—C46—C47—C48 | −1.8 (5) |
O4—N2—C8—O5 | 2.5 (4) | Cl3—C46—C47—C48 | 178.5 (3) |
Mn4—N2—C8—O5 | 166.5 (2) | C46—C47—C48—C49 | 0.0 (5) |
O4—N2—C8—C9 | −178.6 (2) | C47—C48—C49—C44 | 1.9 (5) |
Mn4—N2—C8—C9 | −14.7 (4) | C45—C44—C49—C48 | −2.0 (4) |
O5—C8—C9—C10 | 6.6 (4) | C43—C44—C49—C48 | 180.0 (3) |
N2—C8—C9—C10 | −172.2 (3) | Mn3—O23—C50—N5 | −176.9 (2) |
O5—C8—C9—C14 | −174.9 (3) | C51—N5—C50—O23 | 0.6 (5) |
N2—C8—C9—C14 | 6.3 (4) | C52—N5—C50—O23 | 175.9 (4) |
C14—C9—C10—C11 | −0.6 (6) | C54—N6—C53—O24 | −1.9 (5) |
C8—C9—C10—C11 | 178.0 (4) | C55—N6—C53—O24 | −177.9 (3) |
C9—C10—C11—C12 | 0.7 (7) | C57—N7—C56—O25 | −5.2 (9) |
C10—C11—C12—C13 | 0.1 (8) | C58—N7—C56—O25 | −177.5 (6) |
C11—C12—C13—C14 | −1.0 (7) | C60—N8—C59—O26 | 0.1 (6) |
Mn4—O6—C14—C9 | −0.4 (4) | C61—N8—C59—O26 | 177.3 (4) |
Mn4—O6—C14—C13 | 179.6 (2) | O27—C62—N9—C63 | 0.6 (8) |
C10—C9—C14—O6 | 179.8 (3) | O27—C62—N9—C64 | −176.8 (9) |
C8—C9—C14—O6 | 1.3 (5) | O27B—C62B—N9B—C64B | −174 (3) |
C10—C9—C14—C13 | −0.3 (4) | O27B—C62B—N9B—C63B | 5 (3) |
C8—C9—C14—C13 | −178.7 (3) |
D—H···A | D—H | H···A | D···A | D—H···A |
O19—H19A···O24 | 0.80 (2) | 2.00 (3) | 2.749 (3) | 155 (5) |
O19—H19B···O27 | 0.83 (2) | 2.03 (3) | 2.826 (7) | 161 (5) |
O20—H20A···O24 | 0.83 (2) | 2.00 (3) | 2.788 (3) | 160 (5) |
O20—H20B···O25 | 0.86 (2) | 1.96 (3) | 2.751 (4) | 153 (4) |
O21—H21A···O26 | 0.83 (2) | 1.96 (3) | 2.737 (3) | 155 (5) |
O21—H21B···O25 | 0.86 (2) | 2.10 (4) | 2.787 (3) | 136 (4) |
O22—H22A···O26 | 0.84 (2) | 1.93 (3) | 2.729 (3) | 158 (5) |
O22—H22B···O27 | 0.84 (2) | 1.90 (3) | 2.705 (6) | 160 (5) |
O28—H28A···Cl3i | 0.92 (2) | 2.96 (2) | 3.876 (5) | 171 (6) |
O28—H28B···O9 | 0.90 (2) | 2.14 (2) | 3.019 (5) | 165 (8) |
Symmetry code: (i) x−1, y, z. |
Avg. bond length | BVS value | Assigned oxidation state | |
1 | |||
Mn1 | 1.944 | 3.05 | 3+ |
Mn2 | 2.027 | 3.12 | 3+ |
2 | |||
Mn1 | 2.256 | 1.97 | 2+ |
Mn2 | 2.054 | 3.07 | 3+ |
Mn3 | 2.044 | 3.10 | 3+ |
Mn4 | 2.053 | 3.07 | 3+ |
Mn5 | 2.044 | 3.07 | 3+ |
Heptagon | 34.157 |
Hexagonal pyramid | 19.758 |
Pentagonal bipyramid | 8.496 |
Capped octahedron | 3.683 |
Capped trigonal prism | 3.798 |
Johnson pentagonal bipyramid | 12.331 |
Johnson elongated triangular Pyramid | 21.938 |
Pentagon | 28.077 |
Vacant octahedron | 1.468 |
Trigonal bipyramid | 4.930 |
Square pyramid | 0.712 |
Johnson trigonal bipyramid | 8.311 |
Hexagon | 31.700 |
Pentagonal pyramid | 27.764 |
Octahedron | 0.872 |
Trigonal prism | 16.422 |
Johnson pentagonal pyramid | 30.863 |
Heptagon | 32.707 |
Hexagonal pyramid | 20.417 |
Pentagonal bipyramid | 5.626 |
Capped octahedron | 1.589 |
Capped trigonal prism | 1.807 |
Johnson pentagonal bipyramid | 9.086 |
Johnson elongated triangular pyramid | 20.152 |
Octagon | 30.163 |
Heptagonal pyramid | 25.281 |
Hexagonal bipyramid | 13.805 |
Cube | 6.579 |
Square antiprism | 3.022 |
Triangular dodecahedron | 3.398 |
Johnson gyrobifastigium | 16.071 |
Johnson elongated triangular bipyramid | 28.948 |
Johnson biaugmented trigonal prism | 4.411 |
Biaugmented trigonal prism | 2.764 |
Snub diphenoid | 6.604 |
Triakis tetrahedron | 7.183 |
Elongated trigonal bipyramid | 24.722 |
Mn2 | Mn3 | Mn4 | Mn5 | |
Hexagon | 30.762 | 30.538 | 30.590 | 30.154 |
Pentagonal pyramid | 27.834 | 27.546 | 27.453 | 27.158 |
Octahedron | 1.320 | 1.219 | 1.257 | 1.127 |
Trigonal prism | 15.522 | 15.883 | 16.455 | 16.107 |
Johnson pentagonal pyramid | 30.664 | 29.844 | 30.430 | 30.100 |
Acknowledgements
CMZ thanks the Department of Chemistry and Biochemistry for continued support.
Funding information
Funding for this research was provided by: National Science Foundation (grant No. CHE 1625543 to M. Zeller).
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