research communications
Crystal structures of three anionic lanthanide–aluminium [3.3.1] metallacryptate complexes
aDepartment of Chemistry and Biochemistry, Shippensburg University, Shippensburg, PA 17257, USA, and bDepartment of Chemistry, Purdue University, West Lafayette, IN 47907, USA
*Correspondence e-mail: cmzaleski@ship.edu
The three isomorphous [3.3.1] metallacryptate complexes bis(pyridinium) diaquadipyridinehexakis[μ3-salicylhydroximato(3−)]bis[μ2-salicylhydroximato(1−)]hexaaluminiumgadolinium–pyridine–water (1/7.396/1), (C5H6N)2[GdAl6(C7H6NO3)2(C7H4NO3)7(C5H5N)1.855(H2O)2]·7.396C5H5N·H2O or [Hpy]2[GdAl6(H2shi)2(shi)7(py)1.855(H2O)2]·7.396py·H2O, 1, bis(pyridinium) diaquadipyridinehexakis[μ3-salicylhydroximato(3−)]bis[μ2-salicylhydroximato(1−)]hexaaluminiumdysprosium–pyridine–water (1/7.429/1), (C5H6N)2[DyAl6(C7H6NO3)2(C7H4NO3)7(C5H5N)1.855(H2O)2]·7.429C5H5N·H2O or [Hpy]2[DyAl6(H2shi)2(shi)7(py)1.891(H2O)2]·7.429py·H2O, 2, and bis(pyridinium) diaquadipyridinehexakis[μ3-salicylhydroximato(3−)]bis[μ2-salicylhydroximato(1−)]hexaaluminiumytterbium–pyridine–water (1/7.386/1), (C5H6N)2[YbAl6(C7H6NO3)2(C7H4NO3)7(C5H5N)1.855(H2O)2]·7.429C5H5N·H2O or [Hpy]2[YbAl6(H2shi)2(shi)7(py)1.818(H2O)2]·7.386py·H2O, 3, where Hpy+ is pyridinium, shi3− is salicylhydroximate, and py is pyridine, consist of an aluminium-based metallacryptand that captures an LnIII ion in the central cavity. The metallacryptand portions are comprised of an Al—N—O repeat unit; thus, they can be considered three-dimensional metallacrowns. The encapsulated LnIII ions are nine-coordinate with a spherical capped-square-antiprism geometry, while the six AlIII ions are all octahedral. Four of the AlIII ions are chiral centers with 2 Δ and 2 Λ stereoconfigurations. The remaining two AlIII ions have trans chelate rings from two different shi3− ligands. For 1–3, a section of the main molecule is disordered induced by the presence or absence of a pyridine ligand coordinated to one of the AlIII ions. In the absence of the pyridine moiety, an H2shi− ligand moves into the space otherwise occupied by the pyridine and the phenol oxygen atom coordinates to the AlIII ion. The movement of the H2shi− ligand induces movement for the LnIII ion, for another AlIII ion that also binds the same H2shi− ligand, and for one of the shi3− ligands coordinated to the latter AlIII ion. For 1–3 the occupancy ratio of the metallacryptand portions refined to 0.8550 (13):0.1450 (13), to 0.8909 (13):0.1091 (13), and to 0.8181 (14):0.1819 (14), respectively.
Keywords: metallacrown; metallacryptate; aluminium complex; crystal structure.
CCDC reference: 2021333
1. Chemical context
Since the first report of metallacrowns (MC) in 1989, the chemistry of these molecules has grown to include a number of different structural types and subsequent applications (Pecoraro, 1989). The first and archetypal metallacrowns are based on a macrocyclic metal–nitrogen–oxygen repeat unit and these molecules typically bind a metal ion in the central cavity similar to (Pecoraro et al., 1997). However, the structural variation has expanded to include molecules such as azametallacrowns with a metal–nitrogen–nitrogen repeat, collapsed MCs – structures without a central cavity and metal ion, inverse MCs that bind a non-metal atom in the central cavity, and MC-like metallacryptands – complexes with an M–N–O repeat unit in a three-dimensional pattern (Mezei et al., 2007). As structures have become more varied, so have the properties and applications of the molecules. Potential applications include single-molecule magnetism, magnetorefrigeration, MRI contrast agents, host–guest complexes, gas- and solvent-sorption materials, and optical imaging agents (Nguyen & Pecoraro, 2017; Lutter et al., 2018b; Pavlishchuk et al., 2017; Atzeri et al., 2016). The properties of the MCs are derived from the interplay of the central metal ion and the ring metal ions. Often a transition metal is used for the ring metal ions, while either a lanthanide or transition-metal ion is captured in the central cavity. The use of lanthanide ions in particular can yield interesting single-molecule magnet or luminescent properties with the correct choice of the ring metal. For instance, the combination of paramagnetic DyIII and MnIII ions leads to MCs with single-molecule magnet properties (Zaleski et al., 2004, 2007; Boron et al., 2016; Cao et al., 2016), while the use of ZnII or GaIII in combination with LnIII ions can lead to luminescent MCs as the closed-shell of the ring ions does not quench the radiation emitted by the LnIII ions (Jankolovits et al., 2011; Chow et al., 2016; Martinić et al., 2017). Indeed, several LnIII–GaIII MCs have garnered attention as optical imaging agents (Nguyen et al., 2018; Lutter et al., 2018a, 2019, 2020).
To better understand the properties of the central LnIII ion in an MC framework (M–N–O repeat unit), we sought to isolate the LnIII ion from paramagnetic ring metal ions as these ions complicate the magnetism of the complexes and quench any luminescence. Thus, any magnetic or spectroscopic properties would be that of the LnIII ion inside an MC ligand environment. One suitable metal is aluminum(III) as the charge of this ion should allow substitution for MnIII and GaIII ions while maintaining overall molecular charge balance. In addition, aluminum has not been explored in MC chemistry in detail as only two other aluminum-based metallacryptates have been reported to date (Travis et al., 2020). Herein we present three [3.3.1] metallacryptate complexes [Hpy]2[GdAl6(H2shi)2(shi)7(py)1.855(H2O)2]·7.396py·H2O, 1, [Hpy]2[DyAl6(H2shi)2(shi)7(py)1.891(H2O)2]·7.429py·H2O, 2, and [Hpy]2[YbAl6(H2shi)2(shi)7(py)1.818(H2O)2]·7.386py·H2O, 3, where Hpy+ is pyridinium, shi3− is salicylhydroximate, and py is pyridine. Complexes 1–3, which are isomorphous, differ from the previous aluminum-based metallacryptates in that 1–3 are discrete molecules, while the latter structures are two-dimensional networks of metallacryptates. Future studies will investigate the magnetic properties of 1–3 to understand the behavior of the LnIII ions in a metallacrown-like framework.
2. Structural commentary
The structures of 1–3 are isomorphous with varying degrees of disorder in the metallacryptate and amount of lattice pyridine molecules (Figs. 1–3). The overall structure of the complexes is akin to that of a [3.3.1] where the numbers indicate the number of ether oxygen atoms in each carbon–oxygen chain between the nitrogen atoms (Lehn, 1978; Krakowiak et al., 1993).
In 1–3, the [3.3.1] nomenclature is derived from the number of oxygen atoms in each Al–N–O chain between the anchoring AlIII ions (Fig. 4). Al1 and Al2 are analogous to the nitrogen atoms of a while the remaining AlIII ions form the metallacryptand. There are two longer O–N–Al–O–N–Al–O–N linkages and one shorter N–O linkage between Al1 and Al2. The metal–nitrogen–oxygen repeat unit of each chain between Al1 and Al2 is that of an archetypal metallacrown; thus, the Al–N–O chains of 1–3 can be considered three-dimensional metallacrowns, i.e. metallacryptands. As these complexes bind a metal ion in the central cavity, they are more accurately described as metallacryptates just as the term cryptates is used to describe cryptands that bind a central guest. Each metallacryptate unit consists of one LnIII ion and six AlIII ions (total charge of 21+) and of seven triply deprotonated shi3− ligands and two H2shi− (total charge of 23-). The metallacryptate dianion is charge-balanced by the presence of two pyridinium ions (total 2+ charge) in the lattice. The hydroximate groups of the seven shi3− ligands provide the N–O linkages for the metallacryptand and the oxime oxygen atoms coordinate the central LnIII ion. The two remaining H2shi− ligands also bind with their oxime oxygen to the central LnIII ion but do not participate in the metallacryptand shell. For the H2shi− ligands, the oxime oxygen atoms are deprotonated, while the oxime nitrogen and phenolate oxygen atoms remain protonated. As the oxime nitrogen atoms are protonated, they do not bind to AlIII ions and are not involved in the N–O topology, although the H2shi− ligands do serve to bridge the central LnIII to the AlIII ions. Beyond the overall molecular charge considerations, the assignments of the LnIII and AlIII ions are also confirmed by bond-valence-sum (BVS) values (Table 1; Brese & O'Keeffe, 1991; Trzesowska et al., 2004).
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For 1–3, a section of the main molecule is disordered induced by presence or absence of a pyridine ligand coordinated to Al6. In the absence of the pyridine moiety, an H2shi− ligand (associated with N4) moves into the space otherwise occupied by the pyridine and the ligand's protonated phenol oxygen atom coordinates to Al6. When the pyridine is bound to Al6, the phenol oxygen atom remains uncoordinated and hydrogen bonded to to a lattice pyridine molecule (associated with N15). The movement of the H2shi− ligand induces movement for the LnIII ion, for Al4, which also binds the same H2shi− ligand, and for one of the shi3− ligands (associated with N9) coordinated to Al4. For 1–3 the occupancy ratio of the metallacryptand portions refined to 0.8550 (13):0.1450 (13), to 0.8909 (13):0.1091 (13), and to 0.8181 (14):0.1819 (14), respectively. The structural description below will focus on the major moiety of each complex. A full description of disorder treatment can be found in the Refinement section.
Each LnIII ion is nine-coordinate with seven of the oxime oxygen atoms provided by the seven shi3− ligands, which participate in the formation of the metallacryptand and form bridges to all six AlIII ions, and the two remaining oxime oxygen atoms are provided by the two H2shi− ligands. Each oxime oxygen atom of the H2shi− ligands also serves as a μ-bridge between the central LnIII ion and an AlIII ion. Based on a SHAPE (SHAPE 2.1; Llunell et al., 2013; Pinsky & Avnir, 1998; Casanova et al., 2004) analysis of the LnIII coordination sphere, the geometry can best be described as a spherical capped square antiprism (Table 2; Fig. 5). The continuous shape measure (CShM) values for this geometry (1.083 for 1, 0.991 for 2, and 0.931 for 3) are below or near 1.0, where a value less than 1.0 typically indicates only minor distortions from the ideal shape (Cirera et al., 2005).
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The six AlIII ions of each metallacryptate are six-coordinate, all with an octahedral geometry as indicated by the CShM values (Table 3). Two of the AlIII ions have trans shi3− ligands, while the remaining four AlIII are chiral centers (Fig. 6). For Al3 and Al6, the coordination sphere consists of two trans-chelate rings of two different shi3− ligands. A six-membered ring comprised of an oxime nitrogen atom and phenol oxygen atom of a shi3− ligand is opposite of a five-membered chelate ring composed of oxime and carboxylate oxygen atoms of a different shi3− ligand. The coordination is completed by an oxygen atom of a water molecule binding opposite to that of a nitrogen atom of a pyridine molecule. For Al1, Al2, A4, and Al5, the coordination sphere consists of three cis chelate rings in a propeller configuration with two Λ and two Δ stereoconfigurations per metallacryptand. Al1 and Al5 both have a Λ stereoconfiguration but different types of chelate rings. For Al1 the coordination is completed by one five-membered and two six-membered chelate rings from three shi3− ligands, while for Al5 the coordination is completed by two five-membered rings from shi3− and H2shi− ligands and one six-membered ring from a shi3− ligand. Both Al2 and Al4 have a Δ stereoconfiguration, but different types of chelate rings. For Al2 the coordination is completed by two five-membered and one six-membered chelate rings from three shi3− ligands, while for Al4 the coordination is completed by two five-membered rings from shi3− and H2shi− ligands and one six-membered ring from a shi3− ligand. For the Λ and Δ AlIII ions, the types of oxygen and nitrogen atoms comprising the five- and six-membered chelate rings are the same as in Al3 and Al6.
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For 1–3, several pyridine molecules are located in the lattice. Some of the pyridine molecules are fully occupied and ordered (associated with N13, N18, N19, and N20, while others are disordered and/or partially occupied. The lattice pyridine molecules associated with N15, N23, and N25 are correlated with the disorder of the metallacryptate (the presence or absence of the pyridine coordinated to Al6). In addition, two other pyridine molecules are independently disordered with a shared occupancy ratio (N14, N17 vs N22, N24). Lastly, the pyridine molecule associated with N21 is partially occupied with 1:1 disorder around an inversion center. Complete details pertaining to the treatment of the pyridine disorder including occupancy ratios are described in the Refinement section.
3. Supramolecular features
For 1–3, similar numerous hydrogen bonds and weak C—H⋯O interactions exist within each metallacryptate, between the Hpy+ ions and the metallacryptate, and between the lattice pyridine molecules and the metallacryptate (Tables 4–6). The protonated oxime nitrogen atom of each of the two H2shi− ligands forms a hydrogen bond with itself by interacting with the phenolate oxygen atom of the same H2shi− ligand (N4—H4N⋯O12 and N5—H5N⋯O15). The protonated phenolate oxygen atoms of the H2shi− ligands form hydrogen bonds to the nitrogen atom of lattice pyridine molecules (O12—H12O⋯N15, O15—H15⋯N14, O15—H15⋯N22). The water molecules coordinated to the AlIII ions (O28 and O29) form hydrogen bonds to the nitrogen atom of lattice pyridine molecules (N13, N18, and N19) and to the oxime oxygen atom of a shi3− ligand (O16). The lattice water molecule (O30) also forms a hydrogen bond to a lattice pyridine molecule (N20). The pyridinium ions form hydrogen bonds to the carboxylate oxygen atom of shi3− ligands (N12—H12A⋯O9 and N16—H16⋯O27). The shi3− ligands and pyridine molecules form several different types of C—H⋯O interactions. The carbon–hydrogen atom of a benzene ring of a shi3− ligand forms an interaction with a carboxylate oxygen atom of a shi3− ligand on a neighboring metallacryptate [C62—H62⋯O17i; symmetry code: (i) x + 1, y, z]. The carbon–hydrogen atom of a coordinated pyridine ligand forms an interaction with the oxime oxygen atom of a shi3− ligand (C68—H68⋯O4). The carbon–hydrogen atoms of lattice pyridine molecules form interactions with the coordinated water molecule (C74—H74⋯O28) and with phenolate oxygen atoms of shi3− ligands (associated C94 and C130).
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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 three comparable metallacryptates. All are based on the [3.3.1] metallacryptand structure with six metal ions and seven shi3− ligands forming the metallacryptand and the structures encapsulate an LnIII ion in the central cavity to form a metallacryptate. One structure is an individual molecule as in 1–3 and is based on gallium(III) as the ring metal ions (DIBLOS; Lutter et al., 2018a). However, the molecule contains one H2shi− and one Hshi2− ligand to help encapsulate a central TbIII ion, and charge balance is maintained by three triethylammonium cations. Furthermore, the synthetic scheme for compounds 1–3 is based on the TbGa6 molecule as the solvent choice and the ratios between the reactants are the same for both set of compounds (Lutter et al., 2018a). The other two metallacryptate structures are closely related and are also based on aluminum(III) as in 1–3. However, in the other structures two Hshi2− ligands complete the coordination of the central DyIII ions (Travis et al., 2020). In addition, the previously reported metallacryptates are connected in a two-dimensional network by a series of sodium–dimethylformamide bridges. The sodium ions also provide charge balance to the metallacryptate anion. The main structural difference between the previously reported GaIII and AlIII metallacryptands and complexes 1–3 lies in the coordination geometries of the GaIII and AlIII ions. In 1–3 all six AlIII ions are six-coordinate with four chiral centers (2Δ, 2Λ) and two AlIII ions with trans-chelate rings. For the previously reported metallacryptates, four of the GaIII or AlIII ions are also chiral centers (2Δ, 2Λ); however, the other two GaIII or AlIII ions are only five-coordinate with either a square-pyramidal or trigonal–bipyramidal geometry.
5. Synthesis and crystallization
Synthetic materials
Salicylhydroxamic acid (H3shi, 99%), gadolinium(III) nitrate hexahydrate (99.9%), and dysprosium(III) nitrate pentahydrate (99.9%) were purchased from Alfa Aesar. Ytterbium(III) nitrate pentahydrate (99.9%) was purchased from Strem Chemicals. Triethylamine (99.5%) was purchased from Sigma–Aldrich. Aluminum nitrate nonahydrate (Certified ACS grade) and pyridine (Certified ACS grade) were purchased from Fisher Scientific. Methanol (Certified ACS grade) were purchased from Pharmco–Aaper. All reagents were used as received and without further purification.
General preparation of [3.3.1]LnAl6 metallacryptate compounds. The synthetic procedure for the [3.3.1]LnAl6 metallacryptates is based on a modification of the procedure for the previously reported [3.3.1]LnGa6 metallacryptate compounds (Lutter et al., 2018a). The lanthanide(III) nitrate hydrate salt [0.167 mmol; 75.4 mg of Gd(NO3)3·6H2O for 1, 74.2 mg of Dy(NO3)3·5H2O for 2, and 75.8 mg of Yb(NO3)3·5H2O for 3] and aluminum nitrate nonahydrate (1.0 mmol, 0.3753 g for 1, 0.3758 g for 2, and 0.3759 g for 3) were dissolved in 10 mL of methanol resulting in a clear and colorless solution. In a separate beaker, salicylhydroxamic acid (1.5 mmol, 0.2304 g for 1, 0.2301 g for 2, and 0.2307 g for 3) and triethylamine (4.5 mmol, 630 µL for 1, 2, and 3) were dissolved in 10 mL of methanol, resulting in a slightly yellow solution. Then 10 mL of pyridine were added to the H3shi/triethylamine solution and no color change was observed. The Ln/Al solution was then added to the H3shi/triethylamine/pyridine solution, resulting initially in an opaque, white mixture. After stirring for approximately three hours, the solution turned clear and yellow. The solution was then gravity filtered. No precipitate was recovered and the filtrate had a pale-yellow color. Slow evaporation of the filtrate at room temperature afforded X-ray-quality, slightly pink, block-shaped crystals after ten weeks for 1, five weeks for 2, and eleven weeks for 3.
[Hpy]2[GdAl6(H2shi)2(shi)7(py)1.855(H2O)2]·7.396py·H2O, 1. The percentage yield was 42% (184.6 mg, 7.046 × 10−2 mmol) based on gadolinium(III) nitrate hexahydrate.
[Hpy]2[DyAl6(H2shi)2(shi)7(py)1.891(H2O)2]·7.429py·H2O, 2. The percentage yield was 15% (65.4 mg, 2.49 × 10−2 mmol) based on dysprosium(III) nitrate pentahydrate.
[Hpy]2[YbAl6(H2shi)2(shi)7(py)1.818(H2O)2]·7.386py·H2O, 3. The percentage yield was 21% (91.3 mg, 3.47 × 10−2 mmol) based on ytterbium(III) nitrate pentahydrate.
6. Refinement
The structures of 1 and 3 were solved by from the analogue 2.
For 1–3, a section of the main molecule is disordered induced by presence or absence of a pyridine ligand coordinated to Al6. In the absence of the pyridine moiety, an H2shi− ligand (associated with N4) moves into the space otherwise occupied by the pyridine, and the phenol oxygen atom coordinates to the aluminum (Al6). The movement of the H2shi− ligand induces movement for the LnIII ion, for Al4, which also binds the same H2shi− ligand, and for one of the shi3− ligands (associated with N9) coordinated to Al4. For 3, atoms C24B and C27B of the H2shi− were constrained to have identical ADPs. The substantial movement of the H2shi− ligand induces a shift of the solvate pyridine (associated with N15) that is hydrogen bonded to the phenol oxygen of the H2shi−. The two LnIII ions were constrained to have identical ADPs. Equivalent sections of the two disordered moieties were restrained to have similar geometries. Another solvate pyridine molecule was included in the disorder and refined as threefold disordered (associated with N15, N23, and N25). The major disorder component solvate pyridine ring was refined as additionally disordered (associated with N15 and N23). The nitrogen atoms of these two moieties were constrained to share positions and ADPs. The minor disorder component solvate pyridine ring (associated with N25) was constrained to resemble an ideal hexagon with C—C distances of 1.39 Å. The disordered pyridine rings were restrained to have similar geometries as another, not disordered pyridine ring. Uij components of ADPs for disordered atoms closer to each other than 2.0 Å were restrained to be similar. For 1, subject to these conditions, the occupancy ratio refined to 0.8550 (13):0.1450 (13). The occupancy rates for the additionally split pyridine ring (associated with N15 and N23) are 0.531 (3) and 0.324 (3). For 2, the occupancy ratio refined to 0.8909 (13):0.1091 (13). The occupancy rates for the additionally split pyridine ring (associated with N15 and N23) are 0.539 (3) and 0.352 (3). For 3, the occupancy ratio refined to 0.8181 (14):0.1819 (14). The occupancy rates for the additionally split pyridine ring (associated with N15 and N23) are 0.391 (3) and 0.324 (3).
Two other solvate pyridine rings are independently disordered with a shared occupancy ratio (N14, N17 vs N22, N24). The disordered moieties were restrained to have similar geometries as another, not disordered pyridine ring. Uij components of ADPs for disordered atoms closer to each other than 2.0 Å were restrained to be similar. For 1, subject to these conditions, the occupancy ratio for the pyridine molecules refined to 0.613 (9) (N14 & N17):0.387 (9) (N22 & N24). For 2, the occupancy ratio for the pyridine molecules refined to 0.509 (8) (N14 & N17):0.491 (8) (N22 & N24). For 3, the occupancy ratio for the pyridine molecules refined to 0.473 (7) (N14 & N17):0.527 (7) (N22 & N24).
Another solvate pyridine (associated with N21) is 1:1 disordered around an inversion center. The disordered moieties were restrained to have similar geometries as another, not disordered pyridine ring. Uij components of ADPs for disordered atoms closer to each other than 2.0 Å were restrained to be similar. For 1, subject to these conditions, the occupancy rate refined to 2 × 0.396 (4). For 2, the occupancy rate refined to 2 × 0.429 (4). For 3, the occupancy rate refined to 2 × 0.386 (5).
Water hydrogen-atom positions and some amine hydrogen-atom positions were refined and O—H and selected N—H distances were restrained to 0.84 (2) and 0.88 (2) Å, respectively. Some water, amine and phenol hydrogen-atom positions were further restrained based on hydrogen-bonding considerations (phenol hydrogen atoms were placed in calculated positions, but were allowed to rotate around the C—O axis). 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 crystal data, data collection, and structure details are summarized in Table 7.
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Supporting information
CCDC reference: 2021333
https://doi.org/10.1107/S2056989020010725/mw2167sup1.cif
contains datablocks 1, 2, 3. DOI:Structure factors: contains datablock 1. DOI: https://doi.org/10.1107/S2056989020010725/mw21671sup2.hkl
Structure factors: contains datablock 2. DOI: https://doi.org/10.1107/S2056989020010725/mw21672sup3.hkl
Structure factors: contains datablock 3. DOI: https://doi.org/10.1107/S2056989020010725/mw21673sup4.hkl
For all 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).(C5H6N)2[GdAl6(C7H6NO3)2(C7H4NO3)7(C5H5N)1.855(H2O)2]·7.396C5H5N·H2O | Z = 2 |
Mr = 2620.19 | F(000) = 2687.1 |
Triclinic, P1 | Dx = 1.493 Mg m−3 |
a = 13.7267 (10) Å | Mo Kα radiation, λ = 0.71073 Å |
b = 16.0458 (11) Å | Cell parameters from 9126 reflections |
c = 28.2591 (18) Å | θ = 2.5–29.7° |
α = 80.675 (2)° | µ = 0.70 mm−1 |
β = 84.459 (2)° | T = 150 K |
γ = 71.757 (2)° | Block, colourless |
V = 5826.3 (7) Å3 | 0.26 × 0.21 × 0.13 mm |
Bruker AXS D8 Quest CMOS diffractometer | 35792 independent reflections |
Radiation source: fine focus sealed tube X-ray source | 28478 reflections with I > 2σ(I) |
Triumph curved graphite crystal monochromator | Rint = 0.056 |
Detector resolution: 10.4167 pixels mm-1 | θmax = 30.6°, θmin = 2.2° |
ω and phi scans | h = −19→19 |
Absorption correction: multi-scan (SADABS; Krause et al., 2015) | k = −22→22 |
Tmin = 0.684, Tmax = 0.746 | l = −40→39 |
284595 measured reflections |
Refinement on F2 | Primary atom site location: isomorphous structure methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.054 | Hydrogen site location: mixed |
wR(F2) = 0.146 | H atoms treated by a mixture of independent and constrained refinement |
S = 1.09 | w = 1/[σ2(Fo2) + (0.0552P)2 + 12.4814P] where P = (Fo2 + 2Fc2)/3 |
35792 reflections | (Δ/σ)max = 0.002 |
2119 parameters | Δρmax = 1.44 e Å−3 |
2173 restraints | Δρmin = −0.98 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 structure was solved by isomorphous replacement from its Dy analogue, RR1_65. A section of the main molecule is disordered induced by presence or absence of an aluminum coordinated pyridine ligand. In the absence of the pyridine moiety a salicylate ligand swings into the space otherwise occupied by the pyridine, and the phenol oxygen atom coordinates to the aluminum (Al6). The movement of the salicylate ligand induces shifts to the Gd ion, to the aluminum ion the other two oxygen atoms are coordinated to (Al4) and one of the other salicylate ligands coordinated to Al4. The substantial movement of the first salicylate ligand induces a shift of the solvate pyridine its phenol oxygen is hydrogen bonded to. Another solvate pyridine molecule (adjacent to the second disordered salicylate ligand) was included in the disorder. The two Gd ions were constrained to have identical ADPs. Equivalent sections of the two disordered moieties were restrained to have similar geometries. The minor solvate pyridine ring was constrained to resemble an ideal hexagon with C-C distances of 1.39 Angstrom. The major moiety solvate pyridine ring was refined as additionally disordered. The nitrogen atoms of these two moieties were constrained to share position and ADP. Its two moieties and the other disordered pyridyl ring were restrained to have similar geometries as another not disordered pyridine ring. Uij components of ADPs for disordered atoms closer to each other than 2.0 Angstrom were restrained to be similar. Subject to these conditions the occupancy ratio refined to 0.8550 (13) to 0.1450 (13). The occupancy rates for the additionally split ring are 0.531 (3) and 0.324 (3). Two other solvate pyridyl rings are independently disordered with a shared occupancy ratio (N14, N17 vs N22, N24). The disordered moieties were restrained to have similar geometries as another not disordered pyridine ring. Uij components of ADPs for disordered atoms closer to each other than 2.0 Angstrom were restrained to be similar. Subject to these conditions the occupancy ratio for the one disordered in a general position refined to 0.613 (9) to 0.387 (9). Another solvate pyridyl ring is 1:1 disordered around an inversion center and partially occupied. The disordered moieties were restrained to have similar geometries as another not disordered pyridine ring. Uij components of ADPs for disordered atoms closer to each other than 2.0 Angstrom were restrained to be similar. Subject to these conditions the occupancy rate refined to two times 0.396 (4). Water H atom positions and some amine H atom positions were refined and O-H and selected N-H distances were restrained to 0.84 (2) and 0.88 (2) Angstrom, respectively. Some water, amine and phenol H atom positions were further restrained based on hydrogen bonding considerations (phenol H atoms were placed in calculated positions, but were allowed to rotate around the C-O axis). |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Al1 | −0.03254 (7) | 0.87424 (6) | 0.12743 (3) | 0.02226 (17) | |
Al2 | −0.31499 (7) | 0.93466 (6) | 0.23781 (3) | 0.02663 (18) | |
Al3 | −0.11826 (7) | 1.10637 (6) | 0.25737 (3) | 0.02660 (18) | |
Al5 | −0.13915 (9) | 0.75747 (7) | 0.36787 (3) | 0.0327 (2) | |
Al6 | −0.04737 (7) | 0.61891 (6) | 0.23589 (3) | 0.02525 (18) | |
O1 | −0.11609 (16) | 0.91539 (13) | 0.18193 (7) | 0.0238 (4) | |
O2 | −0.16100 (17) | 0.88827 (15) | 0.10415 (7) | 0.0272 (4) | |
O3 | −0.40256 (19) | 0.89815 (17) | 0.20781 (8) | 0.0343 (5) | |
O4 | −0.21721 (17) | 0.97252 (13) | 0.26414 (7) | 0.0255 (4) | |
O5 | −0.37369 (17) | 1.05765 (15) | 0.21974 (8) | 0.0291 (4) | |
O7 | 0.08928 (17) | 0.84930 (14) | 0.20983 (7) | 0.0267 (4) | |
O8 | 0.21067 (18) | 0.93296 (15) | 0.17940 (8) | 0.0308 (5) | |
O9 | −0.03315 (16) | 0.98454 (13) | 0.09082 (7) | 0.0243 (4) | |
Gd1 | −0.05698 (3) | 0.85203 (2) | 0.26033 (2) | 0.01944 (6) | 0.8550 (13) |
Al4 | 0.18272 (10) | 0.88646 (8) | 0.24141 (5) | 0.0204 (3) | 0.8550 (13) |
O10 | 0.1206 (2) | 0.82580 (17) | 0.29520 (10) | 0.0247 (5) | 0.8550 (13) |
N4 | 0.1822 (2) | 0.74022 (19) | 0.30500 (11) | 0.0276 (6) | 0.8550 (13) |
H4N | 0.163874 | 0.701853 | 0.327113 | 0.033* | 0.8550 (13) |
O11 | 0.2875 (2) | 0.77628 (17) | 0.24650 (9) | 0.0252 (5) | 0.8550 (13) |
C22 | 0.2697 (3) | 0.7179 (2) | 0.27998 (12) | 0.0256 (6) | 0.8550 (13) |
C23 | 0.3489 (3) | 0.6320 (2) | 0.29183 (14) | 0.0330 (8) | 0.8550 (13) |
C24 | 0.4402 (3) | 0.6159 (3) | 0.26443 (18) | 0.0396 (9) | 0.8550 (13) |
H24 | 0.448377 | 0.658326 | 0.237963 | 0.048* | 0.8550 (13) |
C25 | 0.5201 (4) | 0.5385 (3) | 0.2751 (2) | 0.0524 (12) | 0.8550 (13) |
H25 | 0.582948 | 0.528058 | 0.256429 | 0.063* | 0.8550 (13) |
C26 | 0.5069 (5) | 0.4767 (3) | 0.3135 (2) | 0.0610 (14) | 0.8550 (13) |
H26 | 0.561263 | 0.423548 | 0.320898 | 0.073* | 0.8550 (13) |
C27 | 0.4171 (5) | 0.4908 (3) | 0.3407 (2) | 0.0587 (13) | 0.8550 (13) |
H27 | 0.409927 | 0.447460 | 0.366876 | 0.070* | 0.8550 (13) |
C28 | 0.3349 (4) | 0.5690 (3) | 0.33051 (17) | 0.0444 (10) | 0.8550 (13) |
O12 | 0.2453 (3) | 0.5859 (2) | 0.35611 (13) | 0.0575 (10) | 0.8550 (13) |
H12O | 0.242645 | 0.539950 | 0.374585 | 0.086* | 0.8550 (13) |
O25 | −0.0279 (3) | 0.9909 (2) | 0.26351 (16) | 0.0240 (8) | 0.8550 (13) |
N9 | 0.0750 (3) | 0.9934 (2) | 0.25845 (13) | 0.0237 (7) | 0.8550 (13) |
O26 | −0.0017 (3) | 1.1390 (2) | 0.26320 (16) | 0.0311 (9) | 0.8550 (13) |
C57 | 0.0813 (3) | 1.0721 (3) | 0.25978 (15) | 0.0259 (8) | 0.8550 (13) |
C58 | 0.1824 (3) | 1.0861 (3) | 0.25764 (14) | 0.0282 (7) | 0.8550 (13) |
C59 | 0.1867 (3) | 1.1730 (3) | 0.25357 (17) | 0.0374 (9) | 0.8550 (13) |
H59 | 0.124982 | 1.221068 | 0.251227 | 0.045* | 0.8550 (13) |
C60 | 0.2801 (4) | 1.1895 (3) | 0.25294 (19) | 0.0447 (10) | 0.8550 (13) |
H60 | 0.282401 | 1.248519 | 0.250848 | 0.054* | 0.8550 (13) |
C61 | 0.3702 (4) | 1.1191 (3) | 0.25537 (19) | 0.0426 (9) | 0.8550 (13) |
H61 | 0.434511 | 1.130246 | 0.254333 | 0.051* | 0.8550 (13) |
C62 | 0.3670 (3) | 1.0330 (3) | 0.25931 (15) | 0.0327 (8) | 0.8550 (13) |
H62 | 0.429248 | 0.985413 | 0.260909 | 0.039* | 0.8550 (13) |
C63 | 0.2735 (3) | 1.0151 (3) | 0.26095 (13) | 0.0269 (7) | 0.8550 (13) |
O27 | 0.2742 (2) | 0.9302 (2) | 0.26605 (10) | 0.0256 (5) | 0.8550 (13) |
N11 | 0.1094 (3) | 0.5515 (2) | 0.24676 (13) | 0.0286 (6) | 0.8550 (13) |
C69 | 0.1359 (3) | 0.4813 (3) | 0.28040 (16) | 0.0369 (8) | 0.8550 (13) |
H69 | 0.084267 | 0.469275 | 0.302930 | 0.044* | 0.8550 (13) |
C70 | 0.2347 (4) | 0.4252 (3) | 0.28400 (19) | 0.0460 (10) | 0.8550 (13) |
H70 | 0.250606 | 0.376167 | 0.308827 | 0.055* | 0.8550 (13) |
C71 | 0.3094 (4) | 0.4406 (3) | 0.25175 (19) | 0.0464 (10) | 0.8550 (13) |
H71 | 0.377781 | 0.401765 | 0.253123 | 0.056* | 0.8550 (13) |
C72 | 0.2838 (3) | 0.5135 (3) | 0.21711 (18) | 0.0480 (10) | 0.8550 (13) |
H72 | 0.334273 | 0.526246 | 0.194101 | 0.058* | 0.8550 (13) |
C73 | 0.1835 (3) | 0.5680 (3) | 0.21634 (16) | 0.0380 (8) | 0.8550 (13) |
H73 | 0.166740 | 0.619538 | 0.193079 | 0.046* | 0.8550 (13) |
Gd1B | −0.08664 (15) | 0.85006 (12) | 0.26260 (6) | 0.01944 (6) | 0.1450 (13) |
Al4B | 0.1660 (6) | 0.8615 (5) | 0.2476 (3) | 0.0267 (15) | 0.1450 (13) |
O10B | 0.0972 (10) | 0.8007 (9) | 0.2973 (5) | 0.029 (3) | 0.1450 (13) |
N4B | 0.1365 (12) | 0.7116 (9) | 0.2916 (6) | 0.029 (2) | 0.1450 (13) |
H4B | 0.104 (15) | 0.671 (11) | 0.297 (5) | 0.035* | 0.1450 (13) |
O11B | 0.2609 (11) | 0.7462 (8) | 0.2466 (6) | 0.028 (2) | 0.1450 (13) |
C22B | 0.2139 (13) | 0.6878 (9) | 0.2606 (7) | 0.030 (2) | 0.1450 (13) |
C23B | 0.2495 (13) | 0.5960 (11) | 0.2493 (9) | 0.039 (3) | 0.1450 (13) |
C24B | 0.3519 (14) | 0.5654 (14) | 0.2336 (10) | 0.044 (3) | 0.1450 (13) |
H24B | 0.396126 | 0.600372 | 0.234198 | 0.053* | 0.1450 (13) |
C25B | 0.3897 (16) | 0.4839 (14) | 0.2172 (11) | 0.048 (3) | 0.1450 (13) |
H25B | 0.458763 | 0.463863 | 0.205005 | 0.057* | 0.1450 (13) |
C26B | 0.3252 (15) | 0.4322 (15) | 0.2187 (11) | 0.045 (3) | 0.1450 (13) |
H26B | 0.353712 | 0.373011 | 0.212026 | 0.055* | 0.1450 (13) |
C27B | 0.2238 (14) | 0.4624 (13) | 0.2294 (9) | 0.041 (2) | 0.1450 (13) |
H27B | 0.179564 | 0.430078 | 0.223919 | 0.049* | 0.1450 (13) |
C28B | 0.1838 (14) | 0.5434 (13) | 0.2489 (10) | 0.040 (2) | 0.1450 (13) |
O12B | 0.0869 (12) | 0.5726 (11) | 0.2661 (7) | 0.034 (3) | 0.1450 (13) |
H12P | 0.080233 | 0.543352 | 0.293099 | 0.051* | 0.1450 (13) |
O25B | −0.0389 (14) | 0.9773 (11) | 0.2710 (12) | 0.025 (3) | 0.1450 (13) |
N9B | 0.0673 (12) | 0.9715 (9) | 0.2658 (9) | 0.022 (2) | 0.1450 (13) |
O26B | 0.0045 (18) | 1.1177 (12) | 0.2708 (11) | 0.026 (3) | 0.1450 (13) |
C57B | 0.0828 (13) | 1.0467 (12) | 0.2668 (12) | 0.027 (3) | 0.1450 (13) |
C58B | 0.1883 (13) | 1.0523 (12) | 0.2671 (10) | 0.029 (2) | 0.1450 (13) |
C59B | 0.1999 (15) | 1.1360 (14) | 0.2638 (11) | 0.036 (3) | 0.1450 (13) |
H59B | 0.141268 | 1.186987 | 0.260908 | 0.043* | 0.1450 (13) |
C60B | 0.2986 (16) | 1.1459 (14) | 0.2647 (11) | 0.039 (2) | 0.1450 (13) |
H60B | 0.307486 | 1.202210 | 0.264794 | 0.047* | 0.1450 (13) |
C61B | 0.3811 (16) | 1.0701 (15) | 0.2653 (10) | 0.038 (3) | 0.1450 (13) |
H61B | 0.448451 | 1.075348 | 0.263583 | 0.046* | 0.1450 (13) |
C62B | 0.3698 (14) | 0.9871 (14) | 0.2683 (9) | 0.031 (3) | 0.1450 (13) |
H62B | 0.429097 | 0.936620 | 0.270313 | 0.037* | 0.1450 (13) |
C63B | 0.2735 (13) | 0.9756 (12) | 0.2685 (9) | 0.028 (2) | 0.1450 (13) |
O27B | 0.2651 (11) | 0.8937 (10) | 0.2738 (6) | 0.028 (2) | 0.1450 (13) |
O13 | −0.0963 (2) | 0.86128 (15) | 0.34925 (8) | 0.0353 (5) | |
O14 | −0.0258 (2) | 0.72662 (17) | 0.40994 (9) | 0.0424 (6) | |
O15 | 0.1158 (4) | 0.9201 (3) | 0.40772 (15) | 0.0919 (15) | |
H15 | 0.126385 | 0.959898 | 0.420603 | 0.138* | |
O16 | −0.22929 (18) | 0.82362 (14) | 0.27040 (7) | 0.0284 (4) | |
O17 | −0.39396 (19) | 0.93089 (16) | 0.29572 (8) | 0.0324 (5) | |
O18 | −0.2290 (2) | 0.79005 (17) | 0.41746 (8) | 0.0448 (7) | |
O19 | −0.05118 (19) | 0.71694 (14) | 0.31458 (7) | 0.0294 (5) | |
O20 | −0.1509 (2) | 0.64366 (16) | 0.37567 (8) | 0.0381 (6) | |
O21 | −0.07470 (19) | 0.51469 (14) | 0.25136 (8) | 0.0314 (5) | |
O22 | −0.03044 (19) | 0.73117 (14) | 0.21565 (7) | 0.0304 (5) | |
O23 | −0.02071 (19) | 0.60680 (14) | 0.17198 (8) | 0.0307 (5) | |
O24 | 0.04367 (17) | 0.81776 (14) | 0.07902 (7) | 0.0262 (4) | |
O28 | −0.08824 (19) | 1.10936 (15) | 0.18666 (8) | 0.0308 (5) | |
H28A | −0.063 (3) | 1.150 (2) | 0.1723 (15) | 0.046* | |
H28B | −0.069 (3) | 1.0607 (18) | 0.1765 (15) | 0.046* | |
O29 | −0.1971 (2) | 0.67574 (17) | 0.22813 (10) | 0.0380 (5) | |
H29A | −0.209 (4) | 0.727 (2) | 0.2391 (17) | 0.057* | |
H29B | −0.237 (3) | 0.675 (3) | 0.2043 (13) | 0.057* | |
O30 | 0.4067 (7) | 0.4773 (7) | 0.0089 (4) | 0.185 (4) | |
H30A | 0.429 (5) | 0.493 (8) | 0.032 (4) | 0.278* | |
H30B | 0.394 (13) | 0.427 (5) | 0.014 (3) | 0.278* | |
N1 | −0.2189 (2) | 0.91576 (16) | 0.17976 (9) | 0.0245 (5) | |
N2 | −0.2302 (2) | 1.06264 (16) | 0.25044 (9) | 0.0256 (5) | |
N3 | 0.0767 (2) | 0.89080 (16) | 0.16225 (8) | 0.0241 (5) | |
N5 | −0.0181 (3) | 0.8586 (2) | 0.37670 (10) | 0.0406 (7) | |
H5N | 0.006809 | 0.903465 | 0.374182 | 0.049* | |
N6 | −0.2517 (2) | 0.81974 (18) | 0.32141 (9) | 0.0324 (6) | |
N7 | −0.0710 (2) | 0.64255 (17) | 0.30169 (9) | 0.0297 (5) | |
N8 | −0.0161 (2) | 0.74817 (16) | 0.16488 (8) | 0.0243 (5) | |
C1 | −0.2350 (2) | 0.9029 (2) | 0.13694 (10) | 0.0262 (6) | |
C2 | −0.3380 (3) | 0.9057 (2) | 0.12538 (11) | 0.0296 (6) | |
C3 | −0.3576 (3) | 0.9099 (2) | 0.07725 (12) | 0.0355 (7) | |
H3 | −0.306134 | 0.915825 | 0.053055 | 0.043* | |
C4 | −0.4499 (3) | 0.9056 (3) | 0.06418 (14) | 0.0434 (9) | |
H4 | −0.462226 | 0.908496 | 0.031364 | 0.052* | |
C5 | −0.5244 (3) | 0.8971 (3) | 0.09979 (15) | 0.0461 (9) | |
H5 | −0.587595 | 0.892475 | 0.091244 | 0.055* | |
C6 | −0.5081 (3) | 0.8953 (3) | 0.14788 (14) | 0.0411 (8) | |
H6 | −0.560709 | 0.890266 | 0.171611 | 0.049* | |
C7 | −0.4154 (3) | 0.9006 (2) | 0.16174 (12) | 0.0318 (6) | |
C8 | −0.3147 (2) | 1.1020 (2) | 0.22776 (11) | 0.0269 (6) | 0.8550 (13) |
C9 | −0.3444 (7) | 1.1987 (3) | 0.2133 (4) | 0.0293 (14) | 0.8550 (13) |
C10 | −0.4351 (3) | 1.2391 (3) | 0.18888 (17) | 0.0353 (12) | 0.8550 (13) |
H10 | −0.473680 | 1.203386 | 0.181514 | 0.042* | 0.8550 (13) |
C11 | −0.4696 (4) | 1.3295 (3) | 0.17533 (19) | 0.0427 (10) | 0.8550 (13) |
H11 | −0.530746 | 1.355649 | 0.158340 | 0.051* | 0.8550 (13) |
C12 | −0.4140 (4) | 1.3818 (3) | 0.18680 (18) | 0.0425 (10) | 0.8550 (13) |
H12 | −0.437381 | 1.444229 | 0.177683 | 0.051* | 0.8550 (13) |
C13 | −0.3256 (4) | 1.3440 (3) | 0.21120 (17) | 0.0380 (10) | 0.8550 (13) |
H13 | −0.289175 | 1.381013 | 0.219118 | 0.046* | 0.8550 (13) |
C14 | −0.2874 (4) | 1.2517 (3) | 0.2248 (2) | 0.0301 (12) | 0.8550 (13) |
O6 | −0.20050 (19) | 1.21963 (14) | 0.24792 (9) | 0.0329 (5) | 0.8550 (13) |
C8B | −0.3147 (2) | 1.1020 (2) | 0.22776 (11) | 0.0269 (6) | 0.1450 (13) |
C9B | −0.339 (5) | 1.1972 (17) | 0.209 (3) | 0.030 (3) | 0.1450 (13) |
C10B | −0.421 (2) | 1.2347 (16) | 0.1784 (12) | 0.036 (3) | 0.1450 (13) |
H10B | −0.461124 | 1.199155 | 0.172773 | 0.043* | 0.1450 (13) |
C11B | −0.445 (2) | 1.3213 (14) | 0.1564 (10) | 0.041 (3) | 0.1450 (13) |
H11B | −0.501727 | 1.345684 | 0.136585 | 0.049* | 0.1450 (13) |
C12B | −0.3839 (19) | 1.3722 (14) | 0.1639 (10) | 0.043 (3) | 0.1450 (13) |
H12B | −0.398034 | 1.431496 | 0.148296 | 0.052* | 0.1450 (13) |
C13B | −0.3032 (19) | 1.3372 (13) | 0.1937 (9) | 0.036 (3) | 0.1450 (13) |
H13B | −0.262695 | 1.373472 | 0.198218 | 0.043* | 0.1450 (13) |
C14B | −0.278 (3) | 1.2498 (16) | 0.2178 (16) | 0.032 (3) | 0.1450 (13) |
O6B | −0.20050 (19) | 1.21963 (14) | 0.24792 (9) | 0.0329 (5) | 0.1450 (13) |
C15 | 0.1427 (2) | 0.93515 (19) | 0.14993 (10) | 0.0253 (6) | |
C16 | 0.1364 (2) | 0.9902 (2) | 0.10288 (10) | 0.0266 (6) | |
C17 | 0.2158 (3) | 1.0267 (2) | 0.08670 (12) | 0.0327 (7) | |
H17 | 0.272637 | 1.014418 | 0.106186 | 0.039* | |
C18 | 0.2134 (3) | 1.0802 (2) | 0.04290 (12) | 0.0351 (7) | |
H18 | 0.267831 | 1.104536 | 0.032295 | 0.042* | |
C19 | 0.1300 (3) | 1.0977 (2) | 0.01483 (11) | 0.0314 (6) | |
H19 | 0.128171 | 1.133062 | −0.015666 | 0.038* | |
C20 | 0.0493 (2) | 1.0641 (2) | 0.03070 (11) | 0.0274 (6) | |
H20 | −0.007190 | 1.077221 | 0.010911 | 0.033* | |
C21 | 0.0492 (2) | 1.01113 (19) | 0.07536 (10) | 0.0240 (5) | |
C29 | 0.0180 (3) | 0.7864 (3) | 0.40685 (12) | 0.0400 (8) | |
C30 | 0.1080 (3) | 0.7746 (3) | 0.43510 (13) | 0.0496 (10) | |
C31 | 0.1489 (4) | 0.6931 (4) | 0.46198 (18) | 0.0642 (13) | |
H31 | 0.118148 | 0.647462 | 0.462442 | 0.077* | |
C32 | 0.2350 (5) | 0.6773 (5) | 0.4885 (2) | 0.0831 (19) | |
H32 | 0.262569 | 0.621290 | 0.507192 | 0.100* | |
C33 | 0.2798 (5) | 0.7432 (5) | 0.4874 (2) | 0.0824 (19) | |
H33 | 0.338351 | 0.732319 | 0.505570 | 0.099* | |
C34 | 0.2414 (4) | 0.8238 (5) | 0.46076 (19) | 0.0729 (16) | |
H34 | 0.273508 | 0.868508 | 0.460162 | 0.087* | |
C35 | 0.1554 (4) | 0.8405 (4) | 0.43443 (15) | 0.0614 (13) | |
C36 | −0.3401 (3) | 0.8789 (2) | 0.33004 (11) | 0.0318 (7) | |
C37 | −0.3830 (3) | 0.8861 (2) | 0.37991 (12) | 0.0397 (8) | |
C38 | −0.4843 (4) | 0.9403 (3) | 0.38611 (15) | 0.0507 (10) | |
H38 | −0.521146 | 0.972382 | 0.358743 | 0.061* | |
C39 | −0.5319 (4) | 0.9480 (4) | 0.43178 (17) | 0.0700 (15) | |
H39 | −0.600899 | 0.984133 | 0.435723 | 0.084* | |
C40 | −0.4764 (5) | 0.9017 (4) | 0.47123 (17) | 0.0798 (18) | |
H40 | −0.507898 | 0.906289 | 0.502540 | 0.096* | |
C41 | −0.3763 (4) | 0.8491 (3) | 0.46590 (15) | 0.0650 (14) | |
H41 | −0.340443 | 0.818254 | 0.493761 | 0.078* | |
C42 | −0.3252 (3) | 0.8395 (3) | 0.42029 (13) | 0.0434 (9) | |
C43 | −0.1219 (3) | 0.6076 (2) | 0.33659 (11) | 0.0322 (7) | |
C44 | −0.1484 (3) | 0.5269 (2) | 0.33213 (12) | 0.0354 (7) | |
C45 | −0.1970 (3) | 0.4893 (3) | 0.37196 (15) | 0.0463 (9) | |
H45 | −0.211886 | 0.516375 | 0.400399 | 0.056* | |
C46 | −0.2237 (4) | 0.4136 (3) | 0.37072 (16) | 0.0536 (11) | |
H46 | −0.256380 | 0.388542 | 0.398024 | 0.064* | |
C47 | −0.2021 (4) | 0.3744 (3) | 0.32881 (17) | 0.0505 (10) | |
H47 | −0.221586 | 0.323079 | 0.327342 | 0.061* | |
C48 | −0.1528 (3) | 0.4094 (2) | 0.28948 (14) | 0.0389 (8) | |
H48 | −0.137836 | 0.380897 | 0.261503 | 0.047* | |
C49 | −0.1240 (3) | 0.4861 (2) | 0.28967 (12) | 0.0315 (6) | |
C50 | −0.0097 (2) | 0.6777 (2) | 0.14566 (10) | 0.0253 (6) | |
C51 | 0.0155 (3) | 0.6755 (2) | 0.09404 (11) | 0.0297 (6) | |
C52 | 0.0176 (4) | 0.5993 (3) | 0.07557 (14) | 0.0504 (11) | |
H52 | −0.006898 | 0.555525 | 0.095300 | 0.060* | |
C53 | 0.0545 (5) | 0.5862 (3) | 0.02911 (15) | 0.0599 (13) | |
H53 | 0.054620 | 0.534470 | 0.016835 | 0.072* | |
C54 | 0.0914 (4) | 0.6501 (3) | 0.00081 (13) | 0.0484 (10) | |
H54 | 0.120340 | 0.640680 | −0.030515 | 0.058* | |
C55 | 0.0861 (3) | 0.7270 (2) | 0.01791 (11) | 0.0334 (7) | |
H55 | 0.109441 | 0.770795 | −0.002444 | 0.040* | |
C56 | 0.0471 (2) | 0.7427 (2) | 0.06476 (11) | 0.0259 (6) | |
N10 | −0.1493 (3) | 1.0980 (2) | 0.33242 (11) | 0.0441 (8) | |
C64 | −0.1096 (4) | 1.1424 (3) | 0.35821 (17) | 0.0619 (13) | |
H64 | −0.066956 | 1.175876 | 0.342235 | 0.074* | |
C65 | −0.1295 (7) | 1.1406 (4) | 0.4074 (2) | 0.098 (3) | |
H65 | −0.102546 | 1.173764 | 0.424731 | 0.118* | |
C66 | −0.1881 (8) | 1.0905 (4) | 0.4305 (2) | 0.120 (4) | |
H66 | −0.200994 | 1.087322 | 0.464263 | 0.145* | |
C67 | −0.2284 (8) | 1.0448 (4) | 0.40507 (18) | 0.117 (3) | |
H67 | −0.269944 | 1.009879 | 0.420546 | 0.140* | |
C68 | −0.2067 (5) | 1.0509 (3) | 0.35591 (15) | 0.0651 (15) | |
H68 | −0.234804 | 1.019266 | 0.338075 | 0.078* | |
N12 | −0.2019 (3) | 1.1049 (2) | 0.06022 (13) | 0.0509 (9) | |
H12A | −0.154837 | 1.054596 | 0.069481 | 0.061* | |
C74 | −0.2317 (4) | 1.1653 (4) | 0.08914 (16) | 0.0621 (13) | |
H74 | −0.204145 | 1.153116 | 0.119963 | 0.075* | |
C75 | −0.3016 (4) | 1.2452 (4) | 0.0757 (2) | 0.0675 (14) | |
H75 | −0.322019 | 1.289051 | 0.096606 | 0.081* | |
C76 | −0.3422 (4) | 1.2615 (3) | 0.0312 (2) | 0.0689 (15) | |
H76 | −0.390094 | 1.317170 | 0.020697 | 0.083* | |
C77 | −0.3120 (4) | 1.1955 (4) | 0.00222 (18) | 0.0696 (15) | |
H77 | −0.341094 | 1.204661 | −0.028086 | 0.084* | |
C78 | −0.2406 (4) | 1.1173 (3) | 0.01714 (18) | 0.0563 (11) | |
H78 | −0.218474 | 1.072003 | −0.002882 | 0.068* | |
N13 | −0.0104 (3) | 1.2363 (2) | 0.14749 (11) | 0.0408 (7) | |
C79 | −0.0215 (4) | 1.2980 (3) | 0.17547 (15) | 0.0470 (9) | |
H79 | −0.060531 | 1.294380 | 0.204958 | 0.056* | |
C80 | 0.0199 (4) | 1.3667 (3) | 0.16445 (18) | 0.0549 (11) | |
H80 | 0.011418 | 1.408813 | 0.185753 | 0.066* | |
C81 | 0.0739 (5) | 1.3717 (3) | 0.1215 (2) | 0.0754 (16) | |
H81 | 0.103871 | 1.418174 | 0.112267 | 0.091* | |
C82 | 0.0850 (5) | 1.3093 (4) | 0.0916 (2) | 0.0800 (18) | |
H82 | 0.123042 | 1.311785 | 0.061721 | 0.096* | |
C83 | 0.0394 (4) | 1.2428 (3) | 0.10590 (15) | 0.0536 (11) | |
H83 | 0.044511 | 1.200797 | 0.084917 | 0.064* | |
N14 | 0.1584 (19) | 1.0659 (11) | 0.4234 (5) | 0.085 (2) | 0.613 (9) |
C84 | 0.141 (2) | 1.1032 (11) | 0.4639 (6) | 0.088 (2) | 0.613 (9) |
H84 | 0.140587 | 1.066982 | 0.494043 | 0.106* | 0.613 (9) |
C85 | 0.1242 (11) | 1.1912 (9) | 0.4627 (4) | 0.090 (2) | 0.613 (9) |
H85 | 0.111379 | 1.216438 | 0.491727 | 0.108* | 0.613 (9) |
C86 | 0.1256 (12) | 1.2428 (9) | 0.4202 (4) | 0.103 (3) | 0.613 (9) |
H86 | 0.116460 | 1.304237 | 0.419236 | 0.123* | 0.613 (9) |
C87 | 0.1401 (12) | 1.2068 (9) | 0.3785 (4) | 0.103 (3) | 0.613 (9) |
H87 | 0.135822 | 1.242828 | 0.348103 | 0.123* | 0.613 (9) |
C88 | 0.1610 (12) | 1.1167 (9) | 0.3821 (5) | 0.097 (3) | 0.613 (9) |
H88 | 0.178189 | 1.089818 | 0.353594 | 0.116* | 0.613 (9) |
N22 | 0.152 (3) | 1.053 (2) | 0.4289 (10) | 0.094 (3) | 0.387 (9) |
C124 | 0.135 (3) | 1.090 (2) | 0.4693 (9) | 0.092 (3) | 0.387 (9) |
H124 | 0.099485 | 1.065411 | 0.495687 | 0.111* | 0.387 (9) |
C125 | 0.1658 (19) | 1.1602 (15) | 0.4746 (6) | 0.098 (3) | 0.387 (9) |
H125 | 0.159596 | 1.180233 | 0.504911 | 0.117* | 0.387 (9) |
C126 | 0.206 (2) | 1.2008 (14) | 0.4355 (6) | 0.108 (3) | 0.387 (9) |
H126 | 0.230293 | 1.248747 | 0.438355 | 0.129* | 0.387 (9) |
C127 | 0.210 (2) | 1.1728 (14) | 0.3913 (6) | 0.107 (3) | 0.387 (9) |
H127 | 0.224618 | 1.207326 | 0.362354 | 0.129* | 0.387 (9) |
C128 | 0.194 (2) | 1.0925 (14) | 0.3912 (8) | 0.100 (3) | 0.387 (9) |
H128 | 0.212778 | 1.064417 | 0.363078 | 0.120* | 0.387 (9) |
N15 | 0.1912 (4) | 0.4712 (3) | 0.42149 (17) | 0.0623 (11) | 0.531 (3) |
C89 | 0.2358 (11) | 0.4290 (11) | 0.4610 (5) | 0.065 (3) | 0.531 (3) |
H89 | 0.304369 | 0.429093 | 0.463258 | 0.078* | 0.531 (3) |
C90 | 0.1963 (10) | 0.3852 (16) | 0.4989 (6) | 0.070 (2) | 0.531 (3) |
H90 | 0.233609 | 0.356420 | 0.526625 | 0.083* | 0.531 (3) |
C91 | 0.0972 (10) | 0.3856 (8) | 0.4941 (4) | 0.083 (2) | 0.531 (3) |
H91 | 0.064286 | 0.354841 | 0.518800 | 0.100* | 0.531 (3) |
C92 | 0.0441 (9) | 0.4315 (9) | 0.4524 (4) | 0.088 (2) | 0.531 (3) |
H92 | −0.022910 | 0.429893 | 0.447925 | 0.105* | 0.531 (3) |
C93 | 0.0931 (8) | 0.4784 (9) | 0.4189 (5) | 0.080 (2) | 0.531 (3) |
H93 | 0.055753 | 0.517035 | 0.393166 | 0.096* | 0.531 (3) |
N23 | 0.1912 (4) | 0.4712 (3) | 0.42149 (17) | 0.0623 (11) | 0.324 (3) |
C129 | 0.2319 (16) | 0.4161 (18) | 0.4593 (7) | 0.063 (3) | 0.324 (3) |
H129 | 0.304683 | 0.393450 | 0.458964 | 0.076* | 0.324 (3) |
C130 | 0.1793 (14) | 0.389 (3) | 0.4987 (10) | 0.068 (3) | 0.324 (3) |
H130 | 0.212707 | 0.344566 | 0.523506 | 0.081* | 0.324 (3) |
C131 | 0.0750 (14) | 0.4286 (14) | 0.5008 (6) | 0.082 (3) | 0.324 (3) |
H131 | 0.035142 | 0.418729 | 0.529334 | 0.098* | 0.324 (3) |
C132 | 0.0280 (12) | 0.4837 (14) | 0.4605 (6) | 0.083 (3) | 0.324 (3) |
H132 | −0.044605 | 0.507639 | 0.459918 | 0.100* | 0.324 (3) |
C133 | 0.0905 (10) | 0.5021 (14) | 0.4218 (7) | 0.075 (3) | 0.324 (3) |
H133 | 0.059414 | 0.538775 | 0.393980 | 0.090* | 0.324 (3) |
N25 | 0.090 (2) | 0.4310 (18) | 0.3595 (7) | 0.090 (4) | 0.1450 (13) |
C139 | 0.154 (2) | 0.4454 (17) | 0.3903 (9) | 0.078 (3) | 0.1450 (13) |
H139 | 0.200558 | 0.478083 | 0.378220 | 0.094* | 0.1450 (13) |
C140 | 0.151 (2) | 0.4119 (19) | 0.4388 (8) | 0.077 (2) | 0.1450 (13) |
H140 | 0.195206 | 0.421686 | 0.459830 | 0.092* | 0.1450 (13) |
C141 | 0.084 (2) | 0.364 (2) | 0.4565 (7) | 0.086 (3) | 0.1450 (13) |
H141 | 0.081489 | 0.341077 | 0.489614 | 0.104* | 0.1450 (13) |
C142 | 0.019 (2) | 0.350 (2) | 0.4257 (11) | 0.093 (5) | 0.1450 (13) |
H142 | −0.026879 | 0.316865 | 0.437788 | 0.111* | 0.1450 (13) |
C143 | 0.022 (2) | 0.383 (2) | 0.3772 (10) | 0.097 (6) | 0.1450 (13) |
H143 | −0.021529 | 0.373262 | 0.356178 | 0.117* | 0.1450 (13) |
N16 | 0.4282 (3) | 0.8108 (2) | 0.31066 (12) | 0.0444 (7) | |
H16 | 0.383372 | 0.853116 | 0.293116 | 0.053* | |
C94 | 0.5230 (3) | 0.7746 (3) | 0.29105 (15) | 0.0467 (9) | |
H94 | 0.540186 | 0.794856 | 0.258802 | 0.056* | |
C95 | 0.5930 (4) | 0.7099 (3) | 0.31728 (17) | 0.0532 (10) | |
H95 | 0.659532 | 0.683591 | 0.303687 | 0.064* | |
C96 | 0.5662 (4) | 0.6820 (4) | 0.3648 (2) | 0.0732 (16) | |
H96 | 0.615229 | 0.637713 | 0.384091 | 0.088* | |
C97 | 0.4690 (4) | 0.7187 (4) | 0.38343 (19) | 0.0781 (18) | |
H97 | 0.449337 | 0.698679 | 0.415347 | 0.094* | |
C98 | 0.4007 (4) | 0.7845 (3) | 0.35542 (16) | 0.0562 (11) | |
H98 | 0.333483 | 0.811390 | 0.368089 | 0.067* | |
N17 | 0.4739 (8) | 1.2711 (9) | 0.4138 (4) | 0.079 (2) | 0.613 (9) |
C99 | 0.5597 (10) | 1.2690 (12) | 0.3889 (5) | 0.075 (2) | 0.613 (9) |
H99 | 0.608603 | 1.289865 | 0.401019 | 0.090* | 0.613 (9) |
C100 | 0.5802 (10) | 1.2375 (11) | 0.3458 (5) | 0.085 (3) | 0.613 (9) |
H100 | 0.629640 | 1.253317 | 0.323214 | 0.103* | 0.613 (9) |
C101 | 0.5290 (8) | 1.1833 (9) | 0.3358 (4) | 0.082 (3) | 0.613 (9) |
H101 | 0.558128 | 1.138494 | 0.315870 | 0.099* | 0.613 (9) |
C102 | 0.4286 (9) | 1.1986 (9) | 0.3573 (4) | 0.086 (3) | 0.613 (9) |
H102 | 0.376811 | 1.184269 | 0.343226 | 0.103* | 0.613 (9) |
C103 | 0.4090 (9) | 1.2348 (9) | 0.3992 (4) | 0.081 (3) | 0.613 (9) |
H103 | 0.348202 | 1.234022 | 0.418134 | 0.098* | 0.613 (9) |
N24 | 0.5123 (13) | 1.2593 (16) | 0.4148 (7) | 0.080 (3) | 0.387 (9) |
C134 | 0.5869 (16) | 1.2620 (19) | 0.3823 (8) | 0.075 (3) | 0.387 (9) |
H134 | 0.632478 | 1.293862 | 0.386566 | 0.089* | 0.387 (9) |
C135 | 0.6007 (14) | 1.2205 (18) | 0.3426 (8) | 0.080 (3) | 0.387 (9) |
H135 | 0.666145 | 1.196680 | 0.327380 | 0.096* | 0.387 (9) |
C136 | 0.5120 (14) | 1.2164 (14) | 0.3270 (6) | 0.083 (3) | 0.387 (9) |
H136 | 0.489454 | 1.237078 | 0.295312 | 0.099* | 0.387 (9) |
C137 | 0.4575 (15) | 1.1768 (14) | 0.3650 (6) | 0.084 (3) | 0.387 (9) |
H137 | 0.433010 | 1.128266 | 0.363045 | 0.101* | 0.387 (9) |
C138 | 0.4455 (15) | 1.2193 (17) | 0.4050 (7) | 0.085 (3) | 0.387 (9) |
H138 | 0.387595 | 1.220194 | 0.426413 | 0.102* | 0.387 (9) |
N18 | −0.2501 (3) | 0.6346 (3) | 0.14728 (16) | 0.0629 (11) | |
C104 | −0.2281 (4) | 0.5461 (4) | 0.1506 (2) | 0.0673 (14) | |
H104 | −0.211733 | 0.512153 | 0.181211 | 0.081* | |
C105 | −0.2276 (5) | 0.5021 (4) | 0.1139 (2) | 0.0752 (15) | |
H105 | −0.212683 | 0.439485 | 0.118952 | 0.090* | |
C106 | −0.2486 (5) | 0.5484 (4) | 0.0696 (2) | 0.0790 (17) | |
H106 | −0.247807 | 0.519069 | 0.042848 | 0.095* | |
C107 | −0.2715 (7) | 0.6412 (5) | 0.0642 (2) | 0.098 (2) | |
H107 | −0.287083 | 0.676994 | 0.034027 | 0.118* | |
C108 | −0.2702 (6) | 0.6767 (4) | 0.1042 (3) | 0.103 (3) | |
H108 | −0.285688 | 0.739347 | 0.100486 | 0.123* | |
N19 | 0.3822 (4) | 0.5784 (3) | 0.08496 (19) | 0.0761 (13) | |
C109 | 0.4613 (4) | 0.5973 (4) | 0.0972 (2) | 0.0683 (14) | |
H109 | 0.527073 | 0.561506 | 0.087218 | 0.082* | |
C110 | 0.4598 (5) | 0.6624 (5) | 0.1226 (2) | 0.0816 (18) | |
H110 | 0.520847 | 0.670767 | 0.131416 | 0.098* | |
C111 | 0.3563 (4) | 0.7196 (3) | 0.13569 (16) | 0.0612 (12) | |
H111 | 0.346385 | 0.768304 | 0.152668 | 0.073* | |
C112 | 0.2766 (4) | 0.6981 (3) | 0.12195 (18) | 0.0572 (12) | |
H112 | 0.208216 | 0.732418 | 0.129156 | 0.069* | |
C113 | 0.2936 (5) | 0.6280 (4) | 0.0980 (2) | 0.0706 (14) | |
H113 | 0.235096 | 0.614288 | 0.090230 | 0.085* | |
N20 | 0.3892 (6) | 0.2974 (6) | 0.0540 (3) | 0.117 (2) | |
C114 | 0.4355 (7) | 0.2136 (8) | 0.0478 (4) | 0.124 (4) | |
H114 | 0.469918 | 0.201196 | 0.017797 | 0.149* | |
C115 | 0.4353 (8) | 0.1419 (7) | 0.0846 (5) | 0.140 (4) | |
H115 | 0.472436 | 0.082476 | 0.080394 | 0.167* | |
C116 | 0.3796 (7) | 0.1618 (7) | 0.1262 (3) | 0.109 (3) | |
H116 | 0.374375 | 0.116507 | 0.151639 | 0.131* | |
C117 | 0.3317 (8) | 0.2491 (8) | 0.1301 (4) | 0.132 (4) | |
H117 | 0.291830 | 0.264837 | 0.158519 | 0.158* | |
C118 | 0.3401 (7) | 0.3132 (7) | 0.0942 (4) | 0.115 (3) | |
H118 | 0.308150 | 0.373196 | 0.098950 | 0.138* | |
N21 | 0.4407 (18) | 0.4449 (14) | 0.5223 (8) | 0.067 (5) | 0.396 (4) |
C119 | 0.483 (3) | 0.4423 (19) | 0.4794 (8) | 0.062 (5) | 0.396 (4) |
H119 | 0.479924 | 0.398030 | 0.461497 | 0.074* | 0.396 (4) |
C120 | 0.533 (4) | 0.502 (2) | 0.4593 (9) | 0.062 (5) | 0.396 (4) |
H120 | 0.564735 | 0.499128 | 0.427853 | 0.074* | 0.396 (4) |
C121 | 0.5383 (18) | 0.5687 (15) | 0.4854 (10) | 0.056 (4) | 0.396 (4) |
H121 | 0.562446 | 0.616830 | 0.471222 | 0.067* | 0.396 (4) |
C122 | 0.506 (2) | 0.5588 (17) | 0.5322 (7) | 0.052 (4) | 0.396 (4) |
H122 | 0.515503 | 0.596258 | 0.552946 | 0.063* | 0.396 (4) |
C123 | 0.461 (4) | 0.497 (2) | 0.5494 (8) | 0.056 (4) | 0.396 (4) |
H123 | 0.442092 | 0.489824 | 0.582721 | 0.067* | 0.396 (4) |
U11 | U22 | U33 | U12 | U13 | U23 | |
Al1 | 0.0274 (4) | 0.0208 (4) | 0.0171 (4) | −0.0046 (3) | −0.0018 (3) | −0.0033 (3) |
Al2 | 0.0299 (5) | 0.0266 (4) | 0.0231 (4) | −0.0094 (4) | 0.0018 (3) | −0.0028 (3) |
Al3 | 0.0295 (5) | 0.0216 (4) | 0.0275 (4) | −0.0031 (3) | −0.0047 (4) | −0.0076 (3) |
Al5 | 0.0511 (6) | 0.0268 (5) | 0.0187 (4) | −0.0107 (4) | 0.0009 (4) | −0.0024 (3) |
Al6 | 0.0322 (5) | 0.0228 (4) | 0.0234 (4) | −0.0127 (4) | 0.0047 (3) | −0.0056 (3) |
O1 | 0.0270 (10) | 0.0239 (9) | 0.0199 (9) | −0.0068 (8) | −0.0010 (8) | −0.0029 (7) |
O2 | 0.0289 (11) | 0.0327 (11) | 0.0185 (9) | −0.0073 (9) | −0.0012 (8) | −0.0038 (8) |
O3 | 0.0398 (13) | 0.0455 (14) | 0.0244 (10) | −0.0239 (11) | 0.0049 (9) | −0.0058 (9) |
O4 | 0.0301 (11) | 0.0195 (9) | 0.0251 (10) | −0.0059 (8) | 0.0011 (8) | −0.0021 (7) |
O5 | 0.0260 (11) | 0.0293 (11) | 0.0310 (11) | −0.0077 (9) | −0.0005 (9) | −0.0030 (9) |
O7 | 0.0349 (11) | 0.0249 (10) | 0.0166 (9) | −0.0036 (9) | −0.0056 (8) | −0.0007 (7) |
O8 | 0.0316 (11) | 0.0361 (12) | 0.0249 (10) | −0.0085 (9) | −0.0081 (9) | −0.0045 (9) |
O9 | 0.0251 (10) | 0.0232 (9) | 0.0232 (9) | −0.0061 (8) | −0.0030 (8) | −0.0006 (7) |
Gd1 | 0.02211 (14) | 0.01892 (7) | 0.01705 (7) | −0.00647 (9) | 0.00091 (8) | −0.00238 (5) |
Al4 | 0.0233 (6) | 0.0187 (6) | 0.0198 (5) | −0.0071 (4) | −0.0038 (4) | −0.0008 (4) |
O10 | 0.0306 (13) | 0.0196 (12) | 0.0221 (11) | −0.0054 (10) | −0.0030 (10) | −0.0011 (9) |
N4 | 0.0334 (15) | 0.0215 (13) | 0.0249 (13) | −0.0064 (11) | −0.0031 (11) | 0.0018 (10) |
O11 | 0.0267 (12) | 0.0208 (11) | 0.0276 (12) | −0.0074 (9) | −0.0027 (10) | −0.0005 (9) |
C22 | 0.0320 (16) | 0.0204 (14) | 0.0246 (15) | −0.0078 (12) | −0.0057 (13) | −0.0016 (12) |
C23 | 0.041 (2) | 0.0216 (15) | 0.0345 (18) | −0.0064 (14) | −0.0085 (15) | 0.0001 (13) |
C24 | 0.035 (2) | 0.0262 (17) | 0.056 (2) | −0.0050 (15) | −0.0083 (18) | −0.0062 (16) |
C25 | 0.043 (2) | 0.030 (2) | 0.079 (3) | 0.0010 (18) | −0.013 (2) | −0.010 (2) |
C26 | 0.058 (3) | 0.029 (2) | 0.086 (4) | 0.003 (2) | −0.028 (3) | 0.000 (2) |
C27 | 0.078 (3) | 0.029 (2) | 0.061 (3) | −0.005 (2) | −0.027 (3) | 0.010 (2) |
C28 | 0.059 (3) | 0.0277 (18) | 0.042 (2) | −0.0076 (18) | −0.015 (2) | 0.0047 (16) |
O12 | 0.077 (3) | 0.0349 (17) | 0.0446 (19) | −0.0068 (16) | 0.0039 (17) | 0.0170 (14) |
O25 | 0.0258 (13) | 0.0207 (13) | 0.026 (2) | −0.0068 (10) | −0.0020 (11) | −0.0044 (13) |
N9 | 0.0268 (14) | 0.0205 (14) | 0.0252 (17) | −0.0083 (12) | −0.0051 (11) | −0.0026 (12) |
O26 | 0.0367 (15) | 0.0173 (15) | 0.040 (2) | −0.0044 (13) | −0.0117 (13) | −0.0073 (15) |
C57 | 0.0331 (17) | 0.0185 (16) | 0.0261 (18) | −0.0055 (14) | −0.0090 (13) | −0.0032 (14) |
C58 | 0.0346 (17) | 0.0210 (16) | 0.0320 (18) | −0.0110 (14) | −0.0084 (14) | −0.0029 (14) |
C59 | 0.041 (2) | 0.0251 (18) | 0.050 (2) | −0.0140 (16) | −0.0092 (17) | −0.0051 (16) |
C60 | 0.046 (2) | 0.0308 (19) | 0.065 (3) | −0.0212 (18) | −0.008 (2) | −0.0074 (19) |
C61 | 0.041 (2) | 0.034 (2) | 0.061 (3) | −0.0201 (18) | −0.0035 (19) | −0.0091 (19) |
C62 | 0.0310 (17) | 0.0294 (18) | 0.0420 (19) | −0.0133 (15) | −0.0054 (15) | −0.0063 (16) |
C63 | 0.0347 (17) | 0.0233 (15) | 0.0259 (15) | −0.0116 (14) | −0.0057 (13) | −0.0043 (13) |
O27 | 0.0290 (12) | 0.0220 (13) | 0.0278 (12) | −0.0107 (11) | −0.0067 (10) | −0.0001 (11) |
N11 | 0.0300 (16) | 0.0243 (14) | 0.0320 (16) | −0.0098 (12) | 0.0030 (13) | −0.0050 (12) |
C69 | 0.0335 (19) | 0.0329 (18) | 0.040 (2) | −0.0069 (15) | 0.0001 (15) | −0.0007 (15) |
C70 | 0.043 (2) | 0.034 (2) | 0.054 (2) | −0.0032 (17) | −0.0047 (19) | −0.0002 (18) |
C71 | 0.035 (2) | 0.045 (2) | 0.054 (2) | −0.0020 (17) | −0.0033 (18) | −0.0120 (19) |
C72 | 0.0301 (19) | 0.056 (2) | 0.050 (2) | −0.0065 (17) | 0.0050 (17) | −0.0024 (19) |
C73 | 0.0301 (18) | 0.0411 (19) | 0.040 (2) | −0.0111 (15) | 0.0010 (15) | 0.0020 (16) |
Gd1B | 0.02211 (14) | 0.01892 (7) | 0.01705 (7) | −0.00647 (9) | 0.00091 (8) | −0.00238 (5) |
Al4B | 0.029 (3) | 0.028 (3) | 0.027 (3) | −0.012 (2) | −0.007 (2) | −0.005 (3) |
O10B | 0.036 (5) | 0.026 (5) | 0.024 (4) | −0.007 (4) | −0.009 (4) | −0.003 (4) |
N4B | 0.033 (4) | 0.024 (4) | 0.029 (4) | −0.005 (4) | −0.005 (4) | −0.003 (4) |
O11B | 0.028 (4) | 0.026 (4) | 0.028 (4) | −0.005 (4) | −0.003 (4) | −0.002 (4) |
C22B | 0.030 (4) | 0.027 (4) | 0.031 (4) | −0.006 (4) | −0.006 (4) | −0.001 (4) |
C23B | 0.030 (4) | 0.040 (5) | 0.044 (5) | −0.007 (4) | 0.002 (4) | −0.002 (4) |
C24B | 0.031 (5) | 0.043 (5) | 0.054 (5) | −0.006 (5) | 0.000 (5) | −0.004 (5) |
C25B | 0.033 (5) | 0.048 (5) | 0.056 (5) | −0.005 (5) | 0.004 (5) | −0.007 (5) |
C26B | 0.033 (5) | 0.046 (5) | 0.055 (5) | −0.008 (5) | 0.003 (5) | −0.008 (5) |
C27B | 0.032 (4) | 0.039 (4) | 0.048 (4) | −0.008 (3) | 0.000 (4) | 0.000 (4) |
C28B | 0.033 (3) | 0.037 (3) | 0.044 (4) | −0.005 (3) | 0.002 (3) | 0.000 (3) |
O12B | 0.031 (5) | 0.029 (4) | 0.037 (5) | −0.007 (4) | 0.004 (4) | −0.002 (4) |
O25B | 0.030 (5) | 0.022 (5) | 0.023 (6) | −0.007 (5) | −0.003 (5) | 0.001 (5) |
N9B | 0.027 (4) | 0.020 (4) | 0.023 (4) | −0.009 (4) | −0.006 (4) | −0.005 (4) |
O26B | 0.032 (5) | 0.019 (5) | 0.029 (5) | −0.007 (4) | −0.012 (4) | −0.001 (5) |
C57B | 0.032 (4) | 0.021 (4) | 0.030 (4) | −0.006 (4) | −0.008 (4) | −0.004 (4) |
C58B | 0.036 (4) | 0.022 (4) | 0.032 (4) | −0.012 (4) | −0.010 (3) | −0.006 (4) |
C59B | 0.037 (4) | 0.028 (4) | 0.045 (4) | −0.011 (4) | −0.008 (4) | −0.006 (4) |
C60B | 0.039 (4) | 0.030 (4) | 0.053 (4) | −0.016 (4) | −0.008 (4) | −0.006 (4) |
C61B | 0.038 (4) | 0.031 (4) | 0.048 (4) | −0.013 (4) | −0.004 (4) | −0.005 (4) |
C62B | 0.032 (4) | 0.030 (4) | 0.036 (4) | −0.013 (4) | −0.008 (4) | −0.006 (4) |
C63B | 0.030 (4) | 0.026 (4) | 0.031 (4) | −0.011 (4) | −0.008 (4) | −0.006 (4) |
O27B | 0.029 (4) | 0.028 (4) | 0.028 (4) | −0.009 (4) | −0.008 (4) | −0.004 (4) |
O13 | 0.0554 (15) | 0.0301 (11) | 0.0218 (10) | −0.0137 (11) | −0.0029 (10) | −0.0053 (9) |
O14 | 0.0612 (17) | 0.0387 (13) | 0.0244 (11) | −0.0108 (12) | −0.0056 (11) | −0.0024 (10) |
O15 | 0.141 (4) | 0.101 (3) | 0.064 (2) | −0.077 (3) | −0.042 (3) | 0.006 (2) |
O16 | 0.0385 (12) | 0.0274 (10) | 0.0193 (9) | −0.0117 (9) | 0.0037 (8) | −0.0026 (8) |
O17 | 0.0366 (12) | 0.0351 (12) | 0.0257 (11) | −0.0133 (10) | 0.0048 (9) | −0.0037 (9) |
O18 | 0.0647 (18) | 0.0379 (13) | 0.0211 (11) | −0.0036 (12) | 0.0054 (11) | −0.0021 (9) |
O19 | 0.0465 (13) | 0.0209 (9) | 0.0208 (10) | −0.0105 (9) | −0.0014 (9) | −0.0028 (8) |
O20 | 0.0622 (17) | 0.0286 (11) | 0.0220 (10) | −0.0156 (11) | 0.0074 (10) | −0.0014 (9) |
O21 | 0.0443 (13) | 0.0251 (10) | 0.0288 (11) | −0.0179 (10) | 0.0054 (9) | −0.0047 (8) |
O22 | 0.0499 (14) | 0.0217 (10) | 0.0177 (9) | −0.0092 (9) | 0.0012 (9) | −0.0025 (7) |
O23 | 0.0429 (13) | 0.0264 (10) | 0.0279 (11) | −0.0183 (10) | 0.0074 (9) | −0.0077 (8) |
O24 | 0.0341 (11) | 0.0225 (9) | 0.0213 (9) | −0.0072 (8) | 0.0011 (8) | −0.0052 (7) |
O28 | 0.0392 (13) | 0.0261 (11) | 0.0291 (11) | −0.0114 (10) | −0.0012 (9) | −0.0066 (9) |
O29 | 0.0403 (14) | 0.0359 (13) | 0.0410 (14) | −0.0145 (11) | −0.0015 (11) | −0.0082 (11) |
O30 | 0.156 (6) | 0.246 (10) | 0.205 (8) | −0.078 (7) | 0.019 (6) | −0.164 (8) |
N1 | 0.0271 (12) | 0.0251 (11) | 0.0216 (11) | −0.0088 (10) | −0.0008 (9) | −0.0022 (9) |
N2 | 0.0287 (13) | 0.0199 (11) | 0.0249 (12) | −0.0032 (9) | 0.0010 (10) | −0.0036 (9) |
N3 | 0.0308 (13) | 0.0211 (11) | 0.0173 (10) | −0.0029 (9) | −0.0043 (9) | −0.0020 (8) |
N5 | 0.062 (2) | 0.0407 (16) | 0.0233 (13) | −0.0182 (15) | −0.0029 (13) | −0.0104 (12) |
N6 | 0.0477 (17) | 0.0310 (13) | 0.0201 (12) | −0.0166 (12) | 0.0051 (11) | −0.0031 (10) |
N7 | 0.0456 (16) | 0.0205 (11) | 0.0226 (12) | −0.0111 (11) | 0.0009 (11) | −0.0015 (9) |
N8 | 0.0313 (13) | 0.0239 (11) | 0.0167 (10) | −0.0070 (10) | 0.0006 (9) | −0.0040 (8) |
C1 | 0.0315 (15) | 0.0247 (13) | 0.0220 (13) | −0.0090 (11) | −0.0023 (11) | −0.0009 (10) |
C2 | 0.0310 (16) | 0.0331 (15) | 0.0254 (14) | −0.0108 (13) | −0.0011 (12) | −0.0040 (12) |
C3 | 0.0328 (17) | 0.0435 (19) | 0.0290 (16) | −0.0094 (14) | −0.0037 (13) | −0.0048 (13) |
C4 | 0.0351 (18) | 0.061 (2) | 0.0365 (18) | −0.0137 (17) | −0.0070 (15) | −0.0116 (17) |
C5 | 0.0346 (19) | 0.062 (3) | 0.048 (2) | −0.0174 (18) | −0.0064 (16) | −0.0164 (19) |
C6 | 0.0345 (18) | 0.055 (2) | 0.0409 (19) | −0.0221 (17) | 0.0018 (15) | −0.0109 (16) |
C7 | 0.0325 (16) | 0.0342 (16) | 0.0309 (15) | −0.0133 (13) | −0.0022 (12) | −0.0036 (12) |
C8 | 0.0257 (14) | 0.0260 (13) | 0.0264 (13) | −0.0039 (11) | 0.0025 (11) | −0.0058 (11) |
C9 | 0.029 (2) | 0.0255 (16) | 0.030 (3) | −0.0031 (14) | −0.001 (2) | −0.0043 (15) |
C10 | 0.028 (2) | 0.0347 (19) | 0.038 (2) | −0.0021 (16) | −0.0019 (17) | −0.0059 (17) |
C11 | 0.041 (2) | 0.034 (2) | 0.043 (2) | 0.0049 (17) | −0.0077 (18) | −0.0041 (18) |
C12 | 0.048 (2) | 0.0248 (17) | 0.046 (2) | 0.0020 (16) | −0.0106 (19) | −0.0016 (16) |
C13 | 0.046 (2) | 0.0228 (17) | 0.040 (2) | −0.0014 (16) | −0.0053 (18) | −0.0057 (16) |
C14 | 0.033 (2) | 0.0232 (15) | 0.032 (2) | −0.0038 (14) | −0.0019 (18) | −0.0067 (14) |
O6 | 0.0366 (12) | 0.0230 (10) | 0.0380 (12) | −0.0041 (9) | −0.0074 (10) | −0.0072 (9) |
C8B | 0.0257 (14) | 0.0260 (13) | 0.0264 (13) | −0.0039 (11) | 0.0025 (11) | −0.0058 (11) |
C9B | 0.029 (4) | 0.026 (4) | 0.033 (4) | −0.004 (4) | −0.002 (4) | −0.006 (4) |
C10B | 0.033 (5) | 0.031 (4) | 0.038 (5) | 0.000 (4) | −0.003 (5) | −0.006 (4) |
C11B | 0.040 (5) | 0.031 (4) | 0.043 (5) | 0.003 (4) | −0.007 (5) | −0.004 (5) |
C12B | 0.045 (5) | 0.029 (4) | 0.046 (5) | 0.003 (4) | −0.006 (5) | −0.004 (5) |
C13B | 0.041 (5) | 0.024 (4) | 0.042 (5) | −0.004 (4) | −0.005 (5) | −0.008 (4) |
C14B | 0.034 (4) | 0.023 (4) | 0.037 (4) | −0.004 (4) | −0.006 (4) | −0.008 (4) |
O6B | 0.0366 (12) | 0.0230 (10) | 0.0380 (12) | −0.0041 (9) | −0.0074 (10) | −0.0072 (9) |
C15 | 0.0266 (14) | 0.0247 (13) | 0.0234 (13) | −0.0036 (11) | −0.0041 (11) | −0.0067 (10) |
C16 | 0.0309 (15) | 0.0264 (14) | 0.0219 (13) | −0.0067 (12) | −0.0023 (11) | −0.0056 (11) |
C17 | 0.0315 (16) | 0.0394 (17) | 0.0295 (15) | −0.0140 (14) | −0.0039 (12) | −0.0034 (13) |
C18 | 0.0330 (17) | 0.0467 (19) | 0.0297 (16) | −0.0194 (15) | −0.0005 (13) | −0.0029 (14) |
C19 | 0.0368 (17) | 0.0360 (16) | 0.0229 (14) | −0.0148 (14) | −0.0002 (12) | −0.0018 (12) |
C20 | 0.0330 (16) | 0.0269 (14) | 0.0229 (13) | −0.0081 (12) | −0.0058 (11) | −0.0047 (11) |
C21 | 0.0285 (14) | 0.0214 (12) | 0.0225 (13) | −0.0071 (11) | −0.0015 (11) | −0.0052 (10) |
C29 | 0.056 (2) | 0.0421 (19) | 0.0225 (15) | −0.0127 (17) | 0.0012 (14) | −0.0115 (13) |
C30 | 0.054 (2) | 0.066 (3) | 0.0273 (17) | −0.012 (2) | −0.0009 (16) | −0.0161 (17) |
C31 | 0.066 (3) | 0.068 (3) | 0.053 (3) | −0.003 (2) | −0.015 (2) | −0.018 (2) |
C32 | 0.079 (4) | 0.092 (4) | 0.065 (3) | 0.005 (3) | −0.029 (3) | −0.023 (3) |
C33 | 0.066 (3) | 0.113 (5) | 0.066 (3) | −0.003 (3) | −0.018 (3) | −0.047 (4) |
C34 | 0.068 (3) | 0.112 (5) | 0.051 (3) | −0.033 (3) | −0.003 (2) | −0.036 (3) |
C35 | 0.076 (3) | 0.088 (4) | 0.032 (2) | −0.036 (3) | −0.003 (2) | −0.020 (2) |
C36 | 0.0419 (18) | 0.0349 (16) | 0.0228 (14) | −0.0191 (14) | 0.0049 (12) | −0.0050 (12) |
C37 | 0.058 (2) | 0.0356 (17) | 0.0258 (15) | −0.0160 (16) | 0.0107 (15) | −0.0081 (13) |
C38 | 0.055 (2) | 0.059 (3) | 0.0339 (19) | −0.013 (2) | 0.0095 (17) | −0.0104 (17) |
C39 | 0.065 (3) | 0.086 (4) | 0.043 (2) | −0.004 (3) | 0.019 (2) | −0.016 (2) |
C40 | 0.104 (5) | 0.081 (4) | 0.033 (2) | −0.004 (3) | 0.026 (3) | −0.010 (2) |
C41 | 0.091 (4) | 0.059 (3) | 0.0243 (18) | 0.000 (3) | 0.014 (2) | −0.0056 (17) |
C42 | 0.065 (3) | 0.0365 (18) | 0.0260 (16) | −0.0145 (18) | 0.0090 (16) | −0.0057 (13) |
C43 | 0.0469 (19) | 0.0262 (14) | 0.0232 (14) | −0.0131 (13) | 0.0023 (13) | −0.0007 (11) |
C44 | 0.050 (2) | 0.0261 (15) | 0.0299 (16) | −0.0147 (14) | 0.0065 (14) | −0.0011 (12) |
C45 | 0.063 (3) | 0.0348 (18) | 0.040 (2) | −0.0196 (18) | 0.0137 (18) | −0.0022 (15) |
C46 | 0.068 (3) | 0.042 (2) | 0.051 (2) | −0.029 (2) | 0.020 (2) | −0.0007 (18) |
C47 | 0.058 (3) | 0.0342 (19) | 0.062 (3) | −0.0248 (18) | 0.014 (2) | −0.0046 (17) |
C48 | 0.044 (2) | 0.0311 (16) | 0.045 (2) | −0.0174 (15) | 0.0080 (16) | −0.0088 (14) |
C49 | 0.0372 (17) | 0.0264 (14) | 0.0311 (15) | −0.0135 (13) | 0.0040 (13) | −0.0003 (12) |
C50 | 0.0286 (14) | 0.0273 (14) | 0.0238 (13) | −0.0131 (11) | 0.0033 (11) | −0.0075 (11) |
C51 | 0.0403 (17) | 0.0296 (15) | 0.0240 (14) | −0.0167 (13) | 0.0050 (12) | −0.0089 (11) |
C52 | 0.088 (3) | 0.043 (2) | 0.0347 (19) | −0.039 (2) | 0.0144 (19) | −0.0156 (16) |
C53 | 0.109 (4) | 0.047 (2) | 0.039 (2) | −0.044 (3) | 0.018 (2) | −0.0238 (18) |
C54 | 0.078 (3) | 0.042 (2) | 0.0294 (17) | −0.023 (2) | 0.0134 (18) | −0.0174 (15) |
C55 | 0.0456 (19) | 0.0294 (15) | 0.0251 (14) | −0.0117 (14) | 0.0048 (13) | −0.0066 (12) |
C56 | 0.0268 (14) | 0.0274 (14) | 0.0241 (13) | −0.0073 (11) | −0.0007 (11) | −0.0072 (11) |
N10 | 0.064 (2) | 0.0300 (14) | 0.0286 (14) | 0.0051 (14) | −0.0080 (14) | −0.0113 (11) |
C64 | 0.081 (3) | 0.056 (3) | 0.046 (2) | −0.002 (2) | −0.019 (2) | −0.027 (2) |
C65 | 0.168 (7) | 0.077 (4) | 0.043 (3) | −0.012 (4) | −0.024 (4) | −0.030 (3) |
C66 | 0.258 (11) | 0.065 (4) | 0.030 (2) | −0.036 (5) | 0.010 (4) | −0.018 (2) |
C67 | 0.260 (10) | 0.046 (3) | 0.033 (2) | −0.039 (4) | 0.042 (4) | −0.017 (2) |
C68 | 0.122 (5) | 0.0327 (19) | 0.0321 (19) | −0.014 (2) | 0.016 (2) | −0.0114 (16) |
N12 | 0.0429 (19) | 0.0445 (19) | 0.053 (2) | −0.0049 (15) | 0.0016 (15) | 0.0093 (16) |
C74 | 0.051 (3) | 0.093 (4) | 0.035 (2) | −0.010 (3) | −0.0028 (18) | −0.010 (2) |
C75 | 0.063 (3) | 0.067 (3) | 0.068 (3) | −0.009 (3) | 0.010 (3) | −0.029 (3) |
C76 | 0.058 (3) | 0.051 (3) | 0.076 (4) | 0.003 (2) | 0.001 (3) | 0.014 (2) |
C77 | 0.061 (3) | 0.098 (4) | 0.043 (2) | −0.017 (3) | −0.018 (2) | 0.004 (3) |
C78 | 0.057 (3) | 0.055 (3) | 0.062 (3) | −0.019 (2) | 0.001 (2) | −0.021 (2) |
N13 | 0.0521 (19) | 0.0368 (16) | 0.0363 (16) | −0.0169 (14) | 0.0025 (14) | −0.0087 (12) |
C79 | 0.062 (3) | 0.0368 (19) | 0.044 (2) | −0.0160 (18) | 0.0050 (18) | −0.0133 (16) |
C80 | 0.057 (3) | 0.036 (2) | 0.074 (3) | −0.0141 (19) | −0.001 (2) | −0.015 (2) |
C81 | 0.080 (4) | 0.048 (3) | 0.104 (5) | −0.036 (3) | 0.008 (3) | −0.002 (3) |
C82 | 0.100 (5) | 0.084 (4) | 0.068 (3) | −0.054 (4) | 0.027 (3) | −0.010 (3) |
C83 | 0.068 (3) | 0.056 (3) | 0.043 (2) | −0.028 (2) | 0.008 (2) | −0.0138 (19) |
N14 | 0.111 (5) | 0.108 (5) | 0.060 (4) | −0.062 (4) | −0.023 (4) | −0.010 (4) |
C84 | 0.117 (5) | 0.107 (6) | 0.059 (4) | −0.057 (4) | −0.017 (4) | −0.008 (4) |
C85 | 0.125 (5) | 0.104 (5) | 0.062 (4) | −0.066 (4) | −0.012 (4) | −0.004 (4) |
C86 | 0.144 (6) | 0.110 (6) | 0.075 (5) | −0.071 (5) | −0.004 (4) | −0.006 (4) |
C87 | 0.143 (6) | 0.114 (5) | 0.073 (5) | −0.072 (5) | −0.009 (5) | −0.009 (4) |
C88 | 0.132 (6) | 0.112 (6) | 0.066 (5) | −0.063 (5) | −0.013 (4) | −0.012 (4) |
N22 | 0.119 (5) | 0.114 (6) | 0.065 (5) | −0.054 (5) | −0.024 (4) | −0.011 (5) |
C124 | 0.119 (5) | 0.110 (6) | 0.064 (5) | −0.054 (5) | −0.019 (5) | −0.012 (5) |
C125 | 0.133 (6) | 0.109 (6) | 0.069 (5) | −0.060 (5) | −0.011 (5) | −0.013 (5) |
C126 | 0.144 (6) | 0.115 (6) | 0.076 (5) | −0.057 (5) | −0.006 (5) | −0.010 (5) |
C127 | 0.145 (6) | 0.114 (6) | 0.075 (5) | −0.059 (5) | −0.008 (5) | −0.010 (5) |
C128 | 0.131 (6) | 0.116 (6) | 0.068 (5) | −0.058 (5) | −0.016 (5) | −0.008 (5) |
N15 | 0.075 (2) | 0.054 (2) | 0.051 (2) | −0.020 (2) | −0.0067 (19) | 0.0158 (18) |
C89 | 0.072 (4) | 0.055 (4) | 0.059 (3) | −0.017 (3) | −0.004 (3) | 0.017 (3) |
C90 | 0.084 (4) | 0.054 (4) | 0.055 (3) | −0.013 (4) | 0.005 (4) | 0.015 (3) |
C91 | 0.090 (4) | 0.072 (4) | 0.071 (4) | −0.016 (4) | 0.006 (4) | 0.014 (4) |
C92 | 0.084 (4) | 0.080 (4) | 0.083 (4) | −0.016 (4) | 0.002 (4) | 0.013 (4) |
C93 | 0.083 (4) | 0.072 (4) | 0.068 (4) | −0.009 (4) | −0.007 (3) | 0.014 (4) |
N23 | 0.075 (2) | 0.054 (2) | 0.051 (2) | −0.020 (2) | −0.0067 (19) | 0.0158 (18) |
C129 | 0.072 (4) | 0.055 (4) | 0.056 (4) | −0.018 (4) | −0.007 (4) | 0.013 (4) |
C130 | 0.077 (5) | 0.058 (4) | 0.056 (4) | −0.017 (4) | 0.000 (4) | 0.016 (4) |
C131 | 0.086 (4) | 0.071 (5) | 0.072 (4) | −0.015 (4) | 0.005 (4) | 0.015 (4) |
C132 | 0.082 (4) | 0.076 (5) | 0.076 (4) | −0.014 (4) | 0.001 (4) | 0.013 (4) |
C133 | 0.080 (4) | 0.066 (4) | 0.066 (4) | −0.015 (4) | −0.007 (4) | 0.012 (4) |
N25 | 0.091 (7) | 0.082 (7) | 0.081 (7) | −0.012 (7) | −0.015 (7) | 0.015 (7) |
C139 | 0.085 (5) | 0.069 (5) | 0.068 (5) | −0.014 (5) | −0.008 (5) | 0.012 (5) |
C140 | 0.082 (3) | 0.067 (3) | 0.066 (3) | −0.014 (3) | −0.002 (3) | 0.014 (3) |
C141 | 0.088 (5) | 0.077 (5) | 0.078 (5) | −0.014 (5) | 0.002 (5) | 0.012 (5) |
C142 | 0.090 (7) | 0.086 (7) | 0.086 (7) | −0.016 (7) | −0.001 (7) | 0.010 (7) |
C143 | 0.094 (9) | 0.090 (9) | 0.088 (9) | −0.012 (9) | −0.008 (9) | 0.015 (9) |
N16 | 0.0479 (19) | 0.0414 (17) | 0.0461 (18) | −0.0158 (15) | −0.0158 (15) | 0.0005 (14) |
C94 | 0.046 (2) | 0.056 (2) | 0.041 (2) | −0.0236 (19) | −0.0059 (17) | 0.0013 (17) |
C95 | 0.047 (2) | 0.052 (2) | 0.059 (3) | −0.0157 (19) | −0.002 (2) | −0.001 (2) |
C96 | 0.059 (3) | 0.073 (3) | 0.062 (3) | 0.001 (3) | −0.005 (2) | 0.021 (3) |
C97 | 0.067 (3) | 0.085 (4) | 0.049 (3) | 0.006 (3) | 0.004 (2) | 0.023 (3) |
C98 | 0.055 (3) | 0.052 (2) | 0.048 (2) | −0.003 (2) | −0.0020 (19) | 0.0064 (19) |
N17 | 0.080 (5) | 0.082 (4) | 0.074 (4) | −0.020 (5) | 0.011 (4) | −0.030 (3) |
C99 | 0.073 (5) | 0.080 (4) | 0.073 (4) | −0.027 (5) | 0.011 (4) | −0.011 (4) |
C100 | 0.075 (5) | 0.101 (6) | 0.073 (4) | −0.020 (5) | 0.013 (4) | −0.017 (4) |
C101 | 0.071 (4) | 0.107 (6) | 0.067 (4) | −0.019 (4) | 0.011 (4) | −0.028 (4) |
C102 | 0.074 (5) | 0.109 (6) | 0.068 (4) | −0.019 (5) | 0.009 (4) | −0.019 (4) |
C103 | 0.074 (5) | 0.095 (5) | 0.065 (4) | −0.017 (5) | 0.016 (4) | −0.013 (4) |
N24 | 0.079 (6) | 0.089 (5) | 0.069 (4) | −0.019 (6) | 0.013 (5) | −0.022 (4) |
C134 | 0.073 (6) | 0.083 (5) | 0.069 (5) | −0.028 (5) | 0.013 (5) | −0.016 (4) |
C135 | 0.072 (5) | 0.095 (6) | 0.069 (5) | −0.018 (5) | 0.010 (5) | −0.022 (4) |
C136 | 0.074 (5) | 0.103 (6) | 0.067 (5) | −0.020 (5) | 0.007 (4) | −0.021 (5) |
C137 | 0.079 (6) | 0.100 (6) | 0.070 (5) | −0.022 (5) | 0.009 (5) | −0.022 (5) |
C138 | 0.081 (6) | 0.097 (5) | 0.071 (4) | −0.024 (5) | 0.014 (5) | −0.014 (4) |
N18 | 0.057 (2) | 0.070 (3) | 0.064 (3) | −0.013 (2) | −0.018 (2) | −0.018 (2) |
C104 | 0.074 (3) | 0.056 (3) | 0.076 (4) | −0.024 (3) | −0.017 (3) | −0.007 (3) |
C105 | 0.078 (4) | 0.066 (3) | 0.077 (4) | −0.017 (3) | −0.020 (3) | 0.001 (3) |
C106 | 0.077 (4) | 0.084 (4) | 0.078 (4) | −0.010 (3) | −0.016 (3) | −0.041 (3) |
C107 | 0.153 (7) | 0.078 (4) | 0.059 (3) | −0.017 (4) | −0.042 (4) | −0.009 (3) |
C108 | 0.133 (6) | 0.066 (4) | 0.088 (5) | 0.020 (4) | −0.055 (4) | −0.022 (3) |
N19 | 0.066 (3) | 0.078 (3) | 0.080 (3) | −0.013 (2) | −0.003 (2) | −0.016 (3) |
C109 | 0.044 (3) | 0.078 (4) | 0.072 (3) | 0.005 (2) | 0.002 (2) | −0.027 (3) |
C110 | 0.067 (4) | 0.131 (6) | 0.063 (3) | −0.051 (4) | −0.003 (3) | −0.020 (4) |
C111 | 0.086 (4) | 0.060 (3) | 0.040 (2) | −0.026 (3) | 0.004 (2) | −0.007 (2) |
C112 | 0.044 (2) | 0.052 (3) | 0.063 (3) | −0.0045 (19) | 0.003 (2) | 0.006 (2) |
C113 | 0.067 (3) | 0.062 (3) | 0.076 (4) | −0.013 (3) | −0.008 (3) | 0.000 (3) |
N20 | 0.099 (5) | 0.142 (7) | 0.136 (6) | −0.049 (5) | −0.020 (5) | −0.056 (5) |
C114 | 0.110 (7) | 0.152 (9) | 0.153 (9) | −0.076 (7) | 0.025 (6) | −0.087 (8) |
C115 | 0.117 (7) | 0.123 (8) | 0.210 (13) | −0.040 (6) | −0.037 (8) | −0.087 (9) |
C116 | 0.111 (6) | 0.114 (7) | 0.115 (7) | −0.030 (5) | −0.053 (5) | −0.030 (5) |
C117 | 0.115 (7) | 0.169 (10) | 0.092 (6) | −0.003 (7) | −0.031 (5) | −0.030 (7) |
C118 | 0.092 (6) | 0.129 (7) | 0.112 (7) | 0.002 (5) | −0.035 (5) | −0.035 (6) |
N21 | 0.082 (9) | 0.072 (7) | 0.039 (7) | −0.016 (6) | 0.003 (6) | −0.002 (6) |
C119 | 0.080 (9) | 0.066 (6) | 0.038 (9) | −0.012 (6) | −0.004 (8) | −0.019 (7) |
C120 | 0.070 (8) | 0.072 (7) | 0.036 (9) | −0.012 (6) | 0.003 (9) | −0.011 (7) |
C121 | 0.061 (8) | 0.057 (6) | 0.048 (9) | −0.022 (6) | 0.001 (7) | 0.001 (6) |
C122 | 0.073 (7) | 0.049 (5) | 0.029 (8) | −0.011 (5) | 0.001 (7) | −0.011 (6) |
C123 | 0.070 (7) | 0.066 (6) | 0.022 (6) | −0.011 (6) | 0.006 (6) | −0.002 (5) |
Al1—O24 | 1.822 (2) | C20—C21 | 1.403 (4) |
Al1—O2 | 1.876 (2) | C20—H20 | 0.9500 |
Al1—O9 | 1.898 (2) | C29—C30 | 1.482 (6) |
Al1—O1 | 1.907 (2) | C30—C31 | 1.379 (7) |
Al1—N3 | 1.977 (3) | C30—C35 | 1.402 (7) |
Al1—N8 | 2.081 (3) | C31—C32 | 1.395 (8) |
Al2—O3 | 1.818 (3) | C31—H31 | 0.9500 |
Al2—O17 | 1.877 (2) | C32—C33 | 1.375 (10) |
Al2—O5 | 1.887 (2) | C32—H32 | 0.9500 |
Al2—O4 | 1.890 (2) | C33—C34 | 1.360 (9) |
Al2—O16 | 1.942 (2) | C33—H33 | 0.9500 |
Al2—N1 | 2.004 (3) | C34—C35 | 1.388 (7) |
Al2—Gd1B | 3.100 (2) | C34—H34 | 0.9500 |
Al2—Gd1 | 3.4536 (11) | C36—C37 | 1.482 (4) |
Al3—O6B | 1.807 (2) | C37—C38 | 1.403 (6) |
Al3—O6 | 1.807 (2) | C37—C42 | 1.420 (6) |
Al3—O26B | 1.83 (3) | C38—C39 | 1.395 (6) |
Al3—O26 | 1.861 (5) | C38—H38 | 0.9500 |
Al3—O25 | 1.870 (3) | C39—C40 | 1.384 (8) |
Al3—N2 | 1.916 (3) | C39—H39 | 0.9500 |
Al3—O28 | 1.997 (2) | C40—C41 | 1.378 (8) |
Al3—O25B | 2.009 (19) | C40—H40 | 0.9500 |
Al3—N10 | 2.113 (3) | C41—C42 | 1.414 (5) |
Al5—O18 | 1.805 (3) | C41—H41 | 0.9500 |
Al5—O20 | 1.859 (3) | C43—C44 | 1.476 (5) |
Al5—O19 | 1.904 (2) | C44—C45 | 1.401 (5) |
Al5—O13 | 1.915 (3) | C44—C49 | 1.421 (5) |
Al5—O14 | 1.940 (3) | C45—C46 | 1.381 (6) |
Al5—N6 | 2.028 (3) | C45—H45 | 0.9500 |
Al5—Gd1B | 3.225 (2) | C46—C47 | 1.394 (6) |
Al5—Gd1 | 3.4243 (10) | C46—H46 | 0.9500 |
Al6—O21 | 1.804 (2) | C47—C48 | 1.378 (5) |
Al6—O23 | 1.837 (2) | C47—H47 | 0.9500 |
Al6—O22 | 1.878 (2) | C48—C49 | 1.408 (5) |
Al6—N7 | 1.934 (3) | C48—H48 | 0.9500 |
Al6—O12B | 1.980 (17) | C50—C51 | 1.470 (4) |
Al6—O29 | 1.988 (3) | C51—C52 | 1.397 (5) |
Al6—N11 | 2.111 (4) | C51—C56 | 1.404 (4) |
O1—N1 | 1.417 (3) | C52—C53 | 1.386 (5) |
O1—Gd1B | 2.366 (3) | C52—H52 | 0.9500 |
O1—Gd1 | 2.388 (2) | C53—C54 | 1.388 (6) |
O2—C1 | 1.298 (4) | C53—H53 | 0.9500 |
O3—C7 | 1.323 (4) | C54—C55 | 1.375 (5) |
O4—N2 | 1.394 (3) | C54—H54 | 0.9500 |
O4—Gd1B | 2.210 (3) | C55—C56 | 1.411 (4) |
O4—Gd1 | 2.438 (2) | C55—H55 | 0.9500 |
O5—C8B | 1.289 (4) | N10—C68 | 1.320 (6) |
O5—C8 | 1.289 (4) | N10—C64 | 1.350 (6) |
O7—N3 | 1.401 (3) | C64—C65 | 1.388 (7) |
O7—Al4B | 1.643 (9) | C64—H64 | 0.9500 |
O7—Al4 | 1.915 (3) | C65—C66 | 1.361 (11) |
O7—Gd1 | 2.341 (2) | C65—H65 | 0.9500 |
O7—Gd1B | 2.711 (3) | C66—C67 | 1.364 (11) |
O8—C15 | 1.298 (4) | C66—H66 | 0.9500 |
O8—Al4 | 1.844 (3) | C67—C68 | 1.387 (6) |
O8—Al4B | 2.213 (10) | C67—H67 | 0.9500 |
O9—C21 | 1.341 (4) | C68—H68 | 0.9500 |
Gd1—O22 | 2.398 (2) | N12—C74 | 1.311 (6) |
Gd1—O25 | 2.401 (3) | N12—C78 | 1.336 (6) |
Gd1—O19 | 2.428 (2) | N12—H12A | 0.8800 |
Gd1—O16 | 2.527 (2) | C74—C75 | 1.361 (7) |
Gd1—O13 | 2.537 (2) | C74—H74 | 0.9500 |
Gd1—O10 | 2.603 (3) | C75—C76 | 1.376 (8) |
Gd1—Al4 | 3.4813 (14) | C75—H75 | 0.9500 |
Al4—O27 | 1.854 (3) | C76—C77 | 1.381 (8) |
Al4—O11 | 1.892 (3) | C76—H76 | 0.9500 |
Al4—O10 | 1.943 (3) | C77—C78 | 1.361 (7) |
Al4—N9 | 1.976 (3) | C77—H77 | 0.9500 |
O10—N4 | 1.368 (4) | C78—H78 | 0.9500 |
N4—C22 | 1.311 (5) | N13—C83 | 1.307 (5) |
N4—H4N | 0.8800 | N13—C79 | 1.329 (5) |
O11—C22 | 1.282 (4) | C79—C80 | 1.371 (6) |
C22—C23 | 1.476 (5) | C79—H79 | 0.9500 |
C23—C24 | 1.383 (6) | C80—C81 | 1.364 (7) |
C23—C28 | 1.406 (6) | C80—H80 | 0.9500 |
C24—C25 | 1.388 (6) | C81—C82 | 1.376 (7) |
C24—H24 | 0.9500 | C81—H81 | 0.9500 |
C25—C26 | 1.383 (8) | C82—C83 | 1.387 (6) |
C25—H25 | 0.9500 | C82—H82 | 0.9500 |
C26—C27 | 1.364 (9) | C83—H83 | 0.9500 |
C26—H26 | 0.9500 | N14—C88 | 1.314 (11) |
C27—C28 | 1.410 (6) | N14—C84 | 1.345 (10) |
C27—H27 | 0.9500 | C84—C85 | 1.353 (12) |
C28—O12 | 1.340 (6) | C84—H84 | 0.9500 |
O12—H12O | 0.8400 | C85—C86 | 1.346 (11) |
O25—N9 | 1.419 (4) | C85—H85 | 0.9500 |
N9—C57 | 1.300 (5) | C86—C87 | 1.367 (11) |
O26—C57 | 1.307 (5) | C86—H86 | 0.9500 |
C57—C58 | 1.468 (5) | C87—C88 | 1.372 (12) |
C58—C59 | 1.399 (6) | C87—H87 | 0.9500 |
C58—C63 | 1.402 (5) | C88—H88 | 0.9500 |
C59—C60 | 1.386 (6) | N22—C128 | 1.325 (14) |
C59—H59 | 0.9500 | N22—C124 | 1.337 (13) |
C60—C61 | 1.388 (7) | C124—C125 | 1.359 (14) |
C60—H60 | 0.9500 | C124—H124 | 0.9500 |
C61—C62 | 1.383 (6) | C125—C126 | 1.346 (14) |
C61—H61 | 0.9500 | C125—H125 | 0.9500 |
C62—C63 | 1.396 (5) | C126—C127 | 1.385 (14) |
C62—H62 | 0.9500 | C126—H126 | 0.9500 |
C63—O27 | 1.343 (4) | C127—C128 | 1.379 (14) |
N11—C69 | 1.330 (5) | C127—H127 | 0.9500 |
N11—C73 | 1.331 (5) | C128—H128 | 0.9500 |
C69—C70 | 1.376 (6) | N15—C89 | 1.307 (10) |
C69—H69 | 0.9500 | N15—C133 | 1.314 (13) |
C70—C71 | 1.360 (7) | N15—C129 | 1.318 (12) |
C70—H70 | 0.9500 | N15—C93 | 1.323 (11) |
C71—C72 | 1.375 (7) | C89—N23 | 1.307 (10) |
C71—H71 | 0.9500 | C89—C90 | 1.349 (11) |
C72—C73 | 1.381 (6) | C89—C130 | 1.44 (3) |
C72—H72 | 0.9500 | C89—H89 | 0.9500 |
C73—H73 | 0.9500 | C90—C129 | 1.27 (3) |
Gd1B—O16 | 2.114 (3) | C90—C91 | 1.377 (13) |
Gd1B—O19 | 2.330 (3) | C90—C131 | 1.59 (3) |
Gd1B—O25B | 2.383 (15) | C90—H90 | 0.9500 |
Gd1B—O22 | 2.387 (3) | C91—C131 | 0.71 (2) |
Gd1B—O13 | 2.472 (3) | C91—C130 | 1.16 (3) |
Gd1B—O10B | 2.633 (13) | C91—C92 | 1.416 (12) |
Gd1B—N6 | 2.799 (3) | C91—H91 | 0.9500 |
Gd1B—N1 | 2.951 (3) | C92—C132 | 0.86 (2) |
Al4B—O27B | 1.851 (13) | C92—C93 | 1.371 (11) |
Al4B—O11B | 1.904 (13) | C92—C131 | 1.46 (3) |
Al4B—O10B | 1.922 (14) | C92—C133 | 1.57 (2) |
Al4B—N9B | 1.970 (14) | C92—H92 | 0.9500 |
O10B—N4B | 1.392 (15) | C93—N23 | 1.323 (11) |
N4B—C22B | 1.310 (16) | C93—C132 | 1.40 (2) |
N4B—H4B | 0.88 (2) | C93—H93 | 0.9500 |
O11B—C22B | 1.288 (16) | N23—C133 | 1.314 (13) |
C22B—C23B | 1.477 (15) | N23—C129 | 1.318 (12) |
C23B—C24B | 1.390 (17) | C129—C130 | 1.355 (13) |
C23B—C28B | 1.416 (17) | C129—H129 | 0.9500 |
C24B—C25B | 1.386 (18) | C130—C131 | 1.372 (14) |
C24B—H24B | 0.9500 | C130—H130 | 0.9500 |
C25B—C26B | 1.384 (18) | C131—C132 | 1.397 (13) |
C25B—H25B | 0.9500 | C131—H131 | 0.9500 |
C26B—C27B | 1.343 (18) | C132—C133 | 1.377 (14) |
C26B—H26B | 0.9500 | C132—H132 | 0.9500 |
C27B—C28B | 1.423 (17) | C133—H133 | 0.9500 |
C27B—H27B | 0.9500 | N25—C139 | 1.3900 |
C28B—O12B | 1.337 (16) | N25—C143 | 1.3900 |
O12B—H12P | 0.8400 | C139—C140 | 1.3900 |
O25B—N9B | 1.426 (16) | C139—H139 | 0.9500 |
N9B—C57B | 1.293 (16) | C140—C141 | 1.3900 |
O26B—C57B | 1.312 (16) | C140—H140 | 0.9500 |
C57B—C58B | 1.480 (16) | C141—C142 | 1.3900 |
C58B—C59B | 1.389 (17) | C141—H141 | 0.9500 |
C58B—C63B | 1.407 (17) | C142—C143 | 1.3900 |
C59B—C60B | 1.415 (17) | C142—H142 | 0.9500 |
C59B—H59B | 0.9500 | C143—H143 | 0.9500 |
C60B—C61B | 1.377 (18) | N16—C98 | 1.325 (6) |
C60B—H60B | 0.9500 | N16—C94 | 1.352 (6) |
C61B—C62B | 1.377 (18) | N16—H16 | 0.8800 |
C61B—H61B | 0.9500 | C94—C95 | 1.347 (6) |
C62B—C63B | 1.390 (16) | C94—H94 | 0.9500 |
C62B—H62B | 0.9500 | C95—C96 | 1.396 (7) |
C63B—O27B | 1.337 (16) | C95—H95 | 0.9500 |
O13—N5 | 1.369 (4) | C96—C97 | 1.370 (8) |
O14—C29 | 1.271 (5) | C96—H96 | 0.9500 |
O15—C35 | 1.352 (7) | C97—C98 | 1.369 (6) |
O15—H15 | 0.8400 | C97—H97 | 0.9500 |
O16—N6 | 1.440 (3) | C98—H98 | 0.9500 |
O17—C36 | 1.293 (4) | N17—C99 | 1.306 (10) |
O18—C42 | 1.313 (5) | N17—C103 | 1.332 (11) |
O19—N7 | 1.412 (3) | C99—C100 | 1.365 (11) |
O20—C43 | 1.301 (4) | C99—H99 | 0.9500 |
O21—C49 | 1.316 (4) | C100—C101 | 1.353 (12) |
O22—N8 | 1.423 (3) | C100—H100 | 0.9500 |
O23—C50 | 1.297 (4) | C101—C102 | 1.415 (11) |
O24—C56 | 1.316 (4) | C101—H101 | 0.9500 |
O28—H28A | 0.857 (19) | C102—C103 | 1.369 (11) |
O28—H28B | 0.832 (19) | C102—H102 | 0.9500 |
O29—H29A | 0.887 (19) | C103—H103 | 0.9500 |
O29—H29B | 0.904 (19) | N24—C134 | 1.314 (13) |
O30—H30A | 0.85 (2) | N24—C138 | 1.343 (13) |
O30—H30B | 0.87 (2) | C134—C135 | 1.363 (13) |
N1—C1 | 1.310 (4) | C134—H134 | 0.9500 |
N2—C8B | 1.307 (4) | C135—C136 | 1.358 (14) |
N2—C8 | 1.307 (4) | C135—H135 | 0.9500 |
N3—C15 | 1.307 (4) | C136—C137 | 1.427 (14) |
N5—C29 | 1.309 (5) | C136—H136 | 0.9500 |
N5—H5N | 0.8800 | C137—C138 | 1.383 (13) |
N6—C36 | 1.315 (5) | C137—H137 | 0.9500 |
N7—C43 | 1.308 (4) | C138—H138 | 0.9500 |
N8—C50 | 1.308 (4) | N18—C108 | 1.303 (8) |
C1—C2 | 1.468 (4) | N18—C104 | 1.346 (7) |
C2—C3 | 1.398 (4) | C104—C105 | 1.344 (8) |
C2—C7 | 1.417 (5) | C104—H104 | 0.9500 |
C3—C4 | 1.378 (5) | C105—C106 | 1.357 (8) |
C3—H3 | 0.9500 | C105—H105 | 0.9500 |
C4—C5 | 1.386 (6) | C106—C107 | 1.408 (9) |
C4—H4 | 0.9500 | C106—H106 | 0.9500 |
C5—C6 | 1.393 (5) | C107—C108 | 1.348 (8) |
C5—H5 | 0.9500 | C107—H107 | 0.9500 |
C6—C7 | 1.399 (5) | C108—H108 | 0.9500 |
C6—H6 | 0.9500 | N19—C113 | 1.285 (7) |
C8—C9 | 1.473 (5) | N19—C109 | 1.305 (7) |
C9—C10 | 1.400 (6) | C109—C110 | 1.354 (8) |
C9—C14 | 1.413 (5) | C109—H109 | 0.9500 |
C10—C11 | 1.378 (6) | C110—C111 | 1.480 (9) |
C10—H10 | 0.9500 | C110—H110 | 0.9500 |
C11—C12 | 1.390 (7) | C111—C112 | 1.352 (7) |
C11—H11 | 0.9500 | C111—H111 | 0.9500 |
C12—C13 | 1.372 (6) | C112—C113 | 1.351 (8) |
C12—H12 | 0.9500 | C112—H112 | 0.9500 |
C13—C14 | 1.408 (5) | C113—H113 | 0.9500 |
C13—H13 | 0.9500 | N20—C118 | 1.284 (11) |
C14—O6 | 1.332 (5) | N20—C114 | 1.327 (12) |
C8B—C9B | 1.477 (15) | C114—C115 | 1.420 (15) |
C9B—C10B | 1.404 (17) | C114—H114 | 0.9500 |
C9B—C14B | 1.419 (16) | C115—C116 | 1.367 (14) |
C10B—C11B | 1.378 (17) | C115—H115 | 0.9500 |
C10B—H10B | 0.9500 | C116—C117 | 1.366 (13) |
C11B—C12B | 1.387 (18) | C116—H116 | 0.9500 |
C11B—H11B | 0.9500 | C117—C118 | 1.346 (14) |
C12B—C13B | 1.375 (17) | C117—H117 | 0.9500 |
C12B—H12B | 0.9500 | C118—H118 | 0.9500 |
C13B—C14B | 1.408 (16) | N21—C119 | 1.298 (14) |
C13B—H13B | 0.9500 | N21—C123 | 1.322 (16) |
C14B—O6B | 1.346 (15) | C119—C120 | 1.372 (17) |
C15—C16 | 1.466 (4) | C119—H119 | 0.9500 |
C16—C17 | 1.399 (5) | C120—C121 | 1.413 (17) |
C16—C21 | 1.411 (4) | C120—H120 | 0.9500 |
C17—C18 | 1.384 (5) | C121—C122 | 1.353 (16) |
C17—H17 | 0.9500 | C121—H121 | 0.9500 |
C18—C19 | 1.386 (5) | C122—C123 | 1.333 (16) |
C18—H18 | 0.9500 | C122—H122 | 0.9500 |
C19—C20 | 1.384 (5) | C123—H123 | 0.9500 |
C19—H19 | 0.9500 | ||
O24—Al1—O2 | 96.07 (10) | C36—N6—Al5 | 127.4 (2) |
O24—Al1—O9 | 89.33 (10) | O16—N6—Al5 | 120.3 (2) |
O2—Al1—O9 | 88.93 (10) | C36—N6—Gd1B | 126.6 (2) |
O24—Al1—O1 | 170.69 (10) | O16—N6—Gd1B | 47.56 (13) |
O2—Al1—O1 | 81.82 (10) | Al5—N6—Gd1B | 82.17 (11) |
O9—Al1—O1 | 99.67 (10) | C43—N7—O19 | 110.6 (2) |
O24—Al1—N3 | 100.54 (11) | C43—N7—Al6 | 128.0 (2) |
O2—Al1—N3 | 162.06 (11) | O19—N7—Al6 | 120.14 (18) |
O9—Al1—N3 | 84.54 (10) | C50—N8—O22 | 110.2 (2) |
O1—Al1—N3 | 82.83 (10) | C50—N8—Al1 | 125.5 (2) |
O24—Al1—N8 | 85.98 (10) | O22—N8—Al1 | 123.30 (17) |
O2—Al1—N8 | 95.26 (11) | O2—C1—N1 | 121.0 (3) |
O9—Al1—N8 | 174.01 (11) | O2—C1—C2 | 119.1 (3) |
O1—Al1—N8 | 85.19 (9) | N1—C1—C2 | 120.0 (3) |
N3—Al1—N8 | 92.66 (10) | C3—C2—C7 | 120.0 (3) |
O3—Al2—O17 | 91.27 (11) | C3—C2—C1 | 118.3 (3) |
O3—Al2—O5 | 97.48 (12) | C7—C2—C1 | 121.6 (3) |
O17—Al2—O5 | 94.56 (11) | C4—C3—C2 | 121.4 (3) |
O3—Al2—O4 | 175.21 (11) | C4—C3—H3 | 119.3 |
O17—Al2—O4 | 93.52 (10) | C2—C3—H3 | 119.3 |
O5—Al2—O4 | 82.32 (10) | C3—C4—C5 | 118.8 (3) |
O3—Al2—O16 | 102.13 (11) | C3—C4—H4 | 120.6 |
O17—Al2—O16 | 81.64 (10) | C5—C4—H4 | 120.6 |
O5—Al2—O16 | 160.08 (11) | C4—C5—C6 | 121.0 (4) |
O4—Al2—O16 | 78.43 (10) | C4—C5—H5 | 119.5 |
O3—Al2—N1 | 87.87 (11) | C6—C5—H5 | 119.5 |
O17—Al2—N1 | 169.82 (12) | C5—C6—C7 | 120.9 (3) |
O5—Al2—N1 | 95.60 (10) | C5—C6—H6 | 119.5 |
O4—Al2—N1 | 87.39 (10) | C7—C6—H6 | 119.5 |
O16—Al2—N1 | 88.63 (10) | O3—C7—C6 | 119.2 (3) |
O3—Al2—Gd1B | 133.06 (10) | O3—C7—C2 | 123.1 (3) |
O17—Al2—Gd1B | 107.12 (9) | C6—C7—C2 | 117.7 (3) |
O5—Al2—Gd1B | 122.65 (9) | O5—C8—N2 | 120.6 (3) |
O4—Al2—Gd1B | 44.91 (7) | O5—C8—C9 | 120.1 (3) |
O16—Al2—Gd1B | 42.25 (8) | N2—C8—C9 | 119.2 (3) |
N1—Al2—Gd1B | 66.70 (8) | C10—C9—C14 | 119.4 (4) |
O3—Al2—Gd1 | 134.65 (9) | C10—C9—C8 | 118.0 (4) |
O17—Al2—Gd1 | 109.83 (8) | C14—C9—C8 | 122.6 (4) |
O5—Al2—Gd1 | 119.24 (8) | C11—C10—C9 | 121.5 (4) |
O4—Al2—Gd1 | 42.97 (6) | C11—C10—H10 | 119.2 |
O16—Al2—Gd1 | 46.03 (7) | C9—C10—H10 | 119.2 |
N1—Al2—Gd1 | 64.43 (8) | C10—C11—C12 | 119.2 (4) |
O6B—Al3—O26B | 103.3 (5) | C10—C11—H11 | 120.4 |
O6—Al3—O26 | 93.52 (13) | C12—C11—H11 | 120.4 |
O6—Al3—O25 | 176.19 (16) | C13—C12—C11 | 120.4 (4) |
O26—Al3—O25 | 84.57 (15) | C13—C12—H12 | 119.8 |
O6B—Al3—N2 | 91.34 (11) | C11—C12—H12 | 119.8 |
O6—Al3—N2 | 91.34 (11) | C12—C13—C14 | 121.7 (4) |
O26B—Al3—N2 | 164.8 (6) | C12—C13—H13 | 119.2 |
O26—Al3—N2 | 174.92 (14) | C14—C13—H13 | 119.2 |
O25—Al3—N2 | 90.50 (14) | O6—C14—C13 | 118.3 (4) |
O6B—Al3—O28 | 90.16 (11) | O6—C14—C9 | 123.9 (4) |
O6—Al3—O28 | 90.16 (11) | C13—C14—C9 | 117.8 (4) |
O26B—Al3—O28 | 95.9 (10) | C14—O6—Al3 | 128.1 (3) |
O26—Al3—O28 | 90.36 (17) | O5—C8B—N2 | 120.6 (3) |
O25—Al3—O28 | 86.56 (15) | O5—C8B—C9B | 120.3 (9) |
N2—Al3—O28 | 88.12 (11) | N2—C8B—C9B | 118.9 (10) |
O6B—Al3—O25B | 174.4 (6) | C10B—C9B—C14B | 119.4 (15) |
O26B—Al3—O25B | 81.2 (7) | C10B—C9B—C8B | 117.8 (15) |
N2—Al3—O25B | 84.0 (5) | C14B—C9B—C8B | 122.7 (16) |
O28—Al3—O25B | 92.8 (9) | C11B—C10B—C9B | 122.2 (19) |
O6B—Al3—N10 | 91.73 (12) | C11B—C10B—H10B | 118.9 |
O6—Al3—N10 | 91.73 (12) | C9B—C10B—H10B | 118.9 |
O26B—Al3—N10 | 84.8 (10) | C10B—C11B—C12B | 118.6 (18) |
O26—Al3—N10 | 90.61 (18) | C10B—C11B—H11B | 120.7 |
O25—Al3—N10 | 91.59 (16) | C12B—C11B—H11B | 120.7 |
N2—Al3—N10 | 90.74 (14) | C13B—C12B—C11B | 120.4 (18) |
O28—Al3—N10 | 177.82 (12) | C13B—C12B—H12B | 119.8 |
O25B—Al3—N10 | 85.3 (9) | C11B—C12B—H12B | 119.8 |
O18—Al5—O20 | 93.64 (13) | C12B—C13B—C14B | 122.6 (17) |
O18—Al5—O19 | 175.11 (14) | C12B—C13B—H13B | 118.7 |
O20—Al5—O19 | 82.27 (10) | C14B—C13B—H13B | 118.7 |
O18—Al5—O13 | 101.06 (12) | O6B—C14B—C13B | 120.3 (15) |
O20—Al5—O13 | 164.87 (13) | O6B—C14B—C9B | 122.8 (16) |
O19—Al5—O13 | 83.20 (10) | C13B—C14B—C9B | 116.8 (14) |
O18—Al5—O14 | 90.13 (13) | C14B—O6B—Al3 | 124.6 (14) |
O20—Al5—O14 | 94.82 (13) | O8—C15—N3 | 120.7 (3) |
O19—Al5—O14 | 92.89 (12) | O8—C15—C16 | 120.3 (3) |
O13—Al5—O14 | 81.69 (12) | N3—C15—C16 | 118.9 (3) |
O18—Al5—N6 | 89.81 (13) | C17—C16—C21 | 119.9 (3) |
O20—Al5—N6 | 99.48 (13) | C17—C16—C15 | 118.8 (3) |
O19—Al5—N6 | 88.22 (11) | C21—C16—C15 | 121.2 (3) |
O13—Al5—N6 | 84.26 (11) | C18—C17—C16 | 121.4 (3) |
O14—Al5—N6 | 165.68 (13) | C18—C17—H17 | 119.3 |
O18—Al5—Gd1B | 136.17 (10) | C16—C17—H17 | 119.3 |
O20—Al5—Gd1B | 119.77 (9) | C17—C18—C19 | 118.7 (3) |
O19—Al5—Gd1B | 45.56 (7) | C17—C18—H18 | 120.6 |
O13—Al5—Gd1B | 49.90 (8) | C19—C18—H18 | 120.6 |
O14—Al5—Gd1B | 112.35 (10) | C20—C19—C18 | 120.8 (3) |
N6—Al5—Gd1B | 59.30 (9) | C20—C19—H19 | 119.6 |
O18—Al5—Gd1 | 138.88 (9) | C18—C19—H19 | 119.6 |
O20—Al5—Gd1 | 121.42 (8) | C19—C20—C21 | 121.5 (3) |
O19—Al5—Gd1 | 43.51 (7) | C19—C20—H20 | 119.3 |
O13—Al5—Gd1 | 46.93 (7) | C21—C20—H20 | 119.3 |
O14—Al5—Gd1 | 106.05 (9) | O9—C21—C20 | 119.7 (3) |
N6—Al5—Gd1 | 65.52 (8) | O9—C21—C16 | 122.7 (3) |
O21—Al6—O23 | 93.71 (10) | C20—C21—C16 | 117.6 (3) |
O21—Al6—O22 | 174.08 (12) | O14—C29—N5 | 117.2 (4) |
O23—Al6—O22 | 83.50 (10) | O14—C29—C30 | 121.7 (4) |
O21—Al6—N7 | 92.17 (11) | N5—C29—C30 | 121.0 (4) |
O23—Al6—N7 | 174.09 (11) | C31—C30—C35 | 118.9 (5) |
O22—Al6—N7 | 90.69 (10) | C31—C30—C29 | 117.7 (4) |
O21—Al6—O12B | 93.0 (5) | C35—C30—C29 | 123.4 (4) |
O23—Al6—O12B | 106.3 (5) | C30—C31—C32 | 120.3 (6) |
O22—Al6—O12B | 92.8 (5) | C30—C31—H31 | 119.8 |
N7—Al6—O12B | 72.7 (5) | C32—C31—H31 | 119.8 |
O21—Al6—O29 | 87.38 (12) | C33—C32—C31 | 119.7 (6) |
O23—Al6—O29 | 93.34 (12) | C33—C32—H32 | 120.1 |
O22—Al6—O29 | 87.57 (11) | C31—C32—H32 | 120.1 |
N7—Al6—O29 | 87.50 (12) | C34—C33—C32 | 120.9 (6) |
O12B—Al6—O29 | 160.2 (5) | C34—C33—H33 | 119.5 |
O21—Al6—N11 | 89.17 (12) | C32—C33—H33 | 119.5 |
O23—Al6—N11 | 88.08 (13) | C33—C34—C35 | 120.0 (6) |
O22—Al6—N11 | 95.95 (12) | C33—C34—H34 | 120.0 |
N7—Al6—N11 | 91.43 (14) | C35—C34—H34 | 120.0 |
O29—Al6—N11 | 176.34 (13) | O15—C35—C34 | 121.1 (5) |
N1—O1—Al1 | 112.32 (16) | O15—C35—C30 | 118.7 (4) |
N1—O1—Gd1B | 99.49 (15) | C34—C35—C30 | 120.2 (5) |
Al1—O1—Gd1B | 125.27 (11) | O17—C36—N6 | 121.8 (3) |
N1—O1—Gd1 | 109.53 (14) | O17—C36—C37 | 117.6 (3) |
Al1—O1—Gd1 | 118.91 (10) | N6—C36—C37 | 120.6 (3) |
C1—O2—Al1 | 112.91 (19) | C38—C37—C42 | 120.6 (3) |
C7—O3—Al2 | 131.5 (2) | C38—C37—C36 | 117.4 (4) |
N2—O4—Al2 | 112.23 (17) | C42—C37—C36 | 122.0 (4) |
N2—O4—Gd1B | 134.97 (18) | C39—C38—C37 | 121.1 (4) |
Al2—O4—Gd1B | 97.94 (10) | C39—C38—H38 | 119.4 |
N2—O4—Gd1 | 126.62 (16) | C37—C38—H38 | 119.4 |
Al2—O4—Gd1 | 105.14 (9) | C40—C39—C38 | 118.5 (5) |
C8B—O5—Al2 | 112.05 (19) | C40—C39—H39 | 120.7 |
C8—O5—Al2 | 112.05 (19) | C38—C39—H39 | 120.7 |
N3—O7—Al4B | 126.1 (4) | C41—C40—C39 | 121.2 (4) |
N3—O7—Al4 | 111.95 (17) | C41—C40—H40 | 119.4 |
N3—O7—Gd1 | 118.86 (16) | C39—C40—H40 | 119.4 |
Al4—O7—Gd1 | 109.34 (10) | C40—C41—C42 | 122.1 (4) |
N3—O7—Gd1B | 115.55 (16) | C40—C41—H41 | 119.0 |
Al4B—O7—Gd1B | 104.9 (3) | C42—C41—H41 | 119.0 |
C15—O8—Al4 | 112.9 (2) | O18—C42—C41 | 119.4 (4) |
C15—O8—Al4B | 104.1 (3) | O18—C42—C37 | 124.1 (3) |
C21—O9—Al1 | 126.50 (18) | C41—C42—C37 | 116.5 (4) |
O7—Gd1—O1 | 73.36 (7) | O20—C43—N7 | 120.5 (3) |
O7—Gd1—O22 | 73.90 (8) | O20—C43—C44 | 118.9 (3) |
O1—Gd1—O22 | 73.27 (7) | N7—C43—C44 | 120.6 (3) |
O7—Gd1—O25 | 75.40 (10) | C45—C44—C49 | 119.9 (3) |
O1—Gd1—O25 | 85.73 (12) | C45—C44—C43 | 117.9 (3) |
O22—Gd1—O25 | 146.64 (11) | C49—C44—C43 | 122.2 (3) |
O7—Gd1—O19 | 116.31 (8) | C46—C45—C44 | 121.3 (4) |
O1—Gd1—O19 | 136.36 (7) | C46—C45—H45 | 119.3 |
O22—Gd1—O19 | 69.83 (7) | C44—C45—H45 | 119.3 |
O25—Gd1—O19 | 137.48 (12) | C45—C46—C47 | 119.0 (4) |
O7—Gd1—O4 | 128.23 (7) | C45—C46—H46 | 120.5 |
O1—Gd1—O4 | 68.79 (7) | C47—C46—H46 | 120.5 |
O22—Gd1—O4 | 124.22 (8) | C48—C47—C46 | 120.7 (4) |
O25—Gd1—O4 | 67.92 (10) | C48—C47—H47 | 119.6 |
O19—Gd1—O4 | 115.44 (8) | C46—C47—H47 | 119.6 |
O7—Gd1—O16 | 145.99 (7) | C47—C48—C49 | 121.7 (4) |
O1—Gd1—O16 | 81.59 (7) | C47—C48—H48 | 119.1 |
O22—Gd1—O16 | 77.13 (8) | C49—C48—H48 | 119.1 |
O25—Gd1—O16 | 125.87 (10) | O21—C49—C48 | 118.6 (3) |
O19—Gd1—O16 | 68.30 (8) | O21—C49—C44 | 124.1 (3) |
O4—Gd1—O16 | 58.39 (7) | C48—C49—C44 | 117.3 (3) |
O7—Gd1—O13 | 133.20 (8) | O23—C50—N8 | 120.9 (3) |
O1—Gd1—O13 | 144.13 (8) | O23—C50—C51 | 118.5 (3) |
O22—Gd1—O13 | 130.84 (7) | N8—C50—C51 | 120.6 (3) |
O25—Gd1—O13 | 80.69 (12) | C52—C51—C56 | 120.1 (3) |
O19—Gd1—O13 | 61.37 (7) | C52—C51—C50 | 117.6 (3) |
O4—Gd1—O13 | 75.34 (8) | C56—C51—C50 | 122.0 (3) |
O16—Gd1—O13 | 79.91 (8) | C53—C52—C51 | 121.5 (3) |
O7—Gd1—O10 | 58.83 (8) | C53—C52—H52 | 119.3 |
O1—Gd1—O10 | 129.95 (8) | C51—C52—H52 | 119.3 |
O22—Gd1—O10 | 104.41 (9) | C52—C53—C54 | 118.8 (3) |
O25—Gd1—O10 | 69.59 (11) | C52—C53—H53 | 120.6 |
O19—Gd1—O10 | 82.09 (8) | C54—C53—H53 | 120.6 |
O4—Gd1—O10 | 131.26 (8) | C55—C54—C53 | 120.3 (3) |
O16—Gd1—O10 | 148.01 (8) | C55—C54—H54 | 119.8 |
O13—Gd1—O10 | 75.31 (9) | C53—C54—H54 | 119.8 |
O7—Gd1—Al5 | 142.96 (5) | C54—C55—C56 | 122.0 (3) |
O1—Gd1—Al5 | 140.24 (6) | C54—C55—H55 | 119.0 |
O22—Gd1—Al5 | 98.36 (5) | C56—C55—H55 | 119.0 |
O25—Gd1—Al5 | 114.07 (10) | O24—C56—C51 | 123.6 (3) |
O19—Gd1—Al5 | 32.68 (5) | O24—C56—C55 | 119.2 (3) |
O4—Gd1—Al5 | 86.53 (5) | C51—C56—C55 | 117.2 (3) |
O16—Gd1—Al5 | 58.75 (5) | C68—N10—C64 | 117.5 (4) |
O13—Gd1—Al5 | 33.46 (6) | C68—N10—Al3 | 122.9 (3) |
O10—Gd1—Al5 | 89.79 (6) | C64—N10—Al3 | 119.6 (3) |
O7—Gd1—Al2 | 131.11 (5) | N10—C64—C65 | 121.9 (6) |
O1—Gd1—Al2 | 57.80 (5) | N10—C64—H64 | 119.1 |
O22—Gd1—Al2 | 92.90 (6) | C65—C64—H64 | 119.1 |
O25—Gd1—Al2 | 97.53 (9) | C66—C65—C64 | 119.0 (6) |
O19—Gd1—Al2 | 101.50 (6) | C66—C65—H65 | 120.5 |
O4—Gd1—Al2 | 31.90 (5) | C64—C65—H65 | 120.5 |
O16—Gd1—Al2 | 33.58 (5) | C65—C66—C67 | 120.0 (5) |
O13—Gd1—Al2 | 91.19 (6) | C65—C66—H66 | 120.0 |
O10—Gd1—Al2 | 162.43 (6) | C67—C66—H66 | 120.0 |
Al5—Gd1—Al2 | 84.65 (3) | C66—C67—C68 | 117.9 (7) |
O7—Gd1—Al4 | 31.28 (6) | C66—C67—H67 | 121.1 |
O1—Gd1—Al4 | 96.67 (6) | C68—C67—H67 | 121.1 |
O22—Gd1—Al4 | 100.33 (7) | N10—C68—C67 | 123.9 (6) |
O25—Gd1—Al4 | 55.92 (8) | N10—C68—H68 | 118.1 |
O19—Gd1—Al4 | 112.00 (6) | C67—C68—H68 | 118.1 |
O4—Gd1—Al4 | 123.02 (5) | C74—N12—C78 | 122.0 (4) |
O16—Gd1—Al4 | 177.24 (5) | C74—N12—H12A | 119.0 |
O13—Gd1—Al4 | 102.68 (7) | C78—N12—H12A | 119.0 |
O10—Gd1—Al4 | 33.46 (6) | N12—C74—C75 | 121.0 (4) |
Al5—Gd1—Al4 | 123.07 (3) | N12—C74—H74 | 119.5 |
Al2—Gd1—Al4 | 146.43 (3) | C75—C74—H74 | 119.5 |
O8—Al4—O27 | 92.32 (12) | C74—C75—C76 | 118.9 (5) |
O8—Al4—O11 | 100.14 (12) | C74—C75—H75 | 120.5 |
O27—Al4—O11 | 86.45 (13) | C76—C75—H75 | 120.5 |
O8—Al4—O7 | 81.85 (11) | C75—C76—C77 | 118.8 (5) |
O27—Al4—O7 | 173.99 (13) | C75—C76—H76 | 120.6 |
O11—Al4—O7 | 95.99 (12) | C77—C76—H76 | 120.6 |
O8—Al4—O10 | 160.27 (14) | C78—C77—C76 | 119.8 (5) |
O27—Al4—O10 | 107.39 (13) | C78—C77—H77 | 120.1 |
O11—Al4—O10 | 82.37 (12) | C76—C77—H77 | 120.1 |
O7—Al4—O10 | 78.43 (11) | N12—C78—C77 | 119.3 (4) |
O8—Al4—N9 | 96.80 (13) | N12—C78—H78 | 120.3 |
O27—Al4—N9 | 86.24 (15) | C77—C78—H78 | 120.3 |
O11—Al4—N9 | 161.79 (15) | C83—N13—C79 | 118.4 (4) |
O7—Al4—N9 | 92.97 (14) | N13—C79—C80 | 124.1 (4) |
O10—Al4—N9 | 83.94 (13) | N13—C79—H79 | 118.0 |
O8—Al4—Gd1 | 114.36 (9) | C80—C79—H79 | 118.0 |
O27—Al4—Gd1 | 144.40 (10) | C81—C80—C79 | 117.0 (4) |
O11—Al4—Gd1 | 109.92 (10) | C81—C80—H80 | 121.5 |
O7—Al4—Gd1 | 39.39 (7) | C79—C80—H80 | 121.5 |
O10—Al4—Gd1 | 47.63 (9) | C80—C81—C82 | 120.0 (4) |
N9—Al4—Gd1 | 68.33 (11) | C80—C81—H81 | 120.0 |
N4—O10—Al4 | 109.0 (2) | C82—C81—H81 | 120.0 |
N4—O10—Gd1 | 117.8 (2) | C81—C82—C83 | 118.6 (5) |
Al4—O10—Gd1 | 98.91 (11) | C81—C82—H82 | 120.7 |
C22—N4—O10 | 117.0 (3) | C83—C82—H82 | 120.7 |
C22—N4—H4N | 121.5 | N13—C83—C82 | 121.9 (4) |
O10—N4—H4N | 121.5 | N13—C83—H83 | 119.1 |
C22—O11—Al4 | 114.0 (2) | C82—C83—H83 | 119.1 |
O11—C22—N4 | 117.4 (3) | C88—N14—C84 | 118.5 (11) |
O11—C22—C23 | 120.4 (3) | N14—C84—C85 | 121.3 (11) |
N4—C22—C23 | 122.0 (3) | N14—C84—H84 | 119.3 |
C24—C23—C28 | 120.2 (4) | C85—C84—H84 | 119.3 |
C24—C23—C22 | 117.7 (3) | C86—C85—C84 | 119.7 (11) |
C28—C23—C22 | 122.0 (4) | C86—C85—H85 | 120.1 |
C23—C24—C25 | 120.8 (4) | C84—C85—H85 | 120.1 |
C23—C24—H24 | 119.6 | C85—C86—C87 | 119.9 (11) |
C25—C24—H24 | 119.6 | C85—C86—H86 | 120.0 |
C26—C25—C24 | 119.1 (5) | C87—C86—H86 | 120.0 |
C26—C25—H25 | 120.5 | C86—C87—C88 | 117.5 (10) |
C24—C25—H25 | 120.5 | C86—C87—H87 | 121.2 |
C27—C26—C25 | 121.1 (4) | C88—C87—H87 | 121.2 |
C27—C26—H26 | 119.4 | N14—C88—C87 | 122.7 (11) |
C25—C26—H26 | 119.4 | N14—C88—H88 | 118.6 |
C26—C27—C28 | 120.8 (5) | C87—C88—H88 | 118.6 |
C26—C27—H27 | 119.6 | C128—N22—C124 | 117.4 (16) |
C28—C27—H27 | 119.6 | N22—C124—C125 | 123.5 (17) |
O12—C28—C23 | 119.0 (4) | N22—C124—H124 | 118.2 |
O12—C28—C27 | 123.1 (4) | C125—C124—H124 | 118.2 |
C23—C28—C27 | 118.0 (5) | C126—C125—C124 | 117.9 (15) |
C28—O12—H12O | 109.5 | C126—C125—H125 | 121.0 |
N9—O25—Al3 | 109.9 (2) | C124—C125—H125 | 121.0 |
N9—O25—Gd1 | 117.7 (2) | C125—C126—C127 | 120.2 (15) |
Al3—O25—Gd1 | 130.76 (19) | C125—C126—H126 | 119.9 |
C57—N9—O25 | 112.4 (3) | C127—C126—H126 | 119.9 |
C57—N9—Al4 | 129.3 (3) | C128—C127—C126 | 116.8 (14) |
O25—N9—Al4 | 117.6 (3) | C128—C127—H127 | 121.6 |
C57—O26—Al3 | 110.7 (3) | C126—C127—H127 | 121.6 |
N9—C57—O26 | 120.5 (4) | N22—C128—C127 | 122.3 (16) |
N9—C57—C58 | 119.9 (3) | N22—C128—H128 | 118.9 |
O26—C57—C58 | 119.6 (4) | C127—C128—H128 | 118.9 |
C59—C58—C63 | 119.7 (4) | C89—N15—C133 | 119.5 (11) |
C59—C58—C57 | 118.4 (4) | C133—N15—C129 | 117.1 (12) |
C63—C58—C57 | 121.8 (4) | C89—N15—C93 | 117.5 (9) |
C60—C59—C58 | 120.6 (4) | C129—N15—C93 | 112.0 (12) |
C60—C59—H59 | 119.7 | N23—C89—C90 | 127.8 (12) |
C58—C59—H59 | 119.7 | N15—C89—C90 | 127.8 (12) |
C59—C60—C61 | 119.5 (4) | N23—C89—C130 | 119.8 (14) |
C59—C60—H60 | 120.2 | N15—C89—C130 | 119.8 (14) |
C61—C60—H60 | 120.2 | N23—C89—H89 | 116.1 |
C62—C61—C60 | 120.4 (4) | N15—C89—H89 | 116.1 |
C62—C61—H61 | 119.8 | C90—C89—H89 | 116.1 |
C60—C61—H61 | 119.8 | C130—C89—H89 | 124.0 |
C61—C62—C63 | 120.8 (4) | C129—C90—C91 | 109.8 (14) |
C61—C62—H62 | 119.6 | C89—C90—C91 | 114.5 (11) |
C63—C62—H62 | 119.6 | C129—C90—C131 | 107.9 (12) |
O27—C63—C62 | 118.6 (4) | C89—C90—C131 | 107.9 (12) |
O27—C63—C58 | 122.5 (3) | C129—C90—H90 | 126.6 |
C62—C63—C58 | 118.9 (4) | C89—C90—H90 | 122.8 |
C63—O27—Al4 | 126.9 (2) | C91—C90—H90 | 122.8 |
C69—N11—C73 | 117.3 (4) | C131—C90—H90 | 122.9 |
C69—N11—Al6 | 119.8 (3) | C131—C91—C130 | 91 (3) |
C73—N11—Al6 | 122.0 (3) | C131—C91—C90 | 94 (3) |
N11—C69—C70 | 122.9 (4) | C131—C91—C92 | 79 (2) |
N11—C69—H69 | 118.6 | C130—C91—C92 | 119.8 (14) |
C70—C69—H69 | 118.6 | C90—C91—C92 | 120.4 (10) |
C71—C70—C69 | 119.5 (4) | C131—C91—C132 | 50.1 (17) |
C71—C70—H70 | 120.2 | C130—C91—C132 | 109.1 (18) |
C69—C70—H70 | 120.2 | C90—C91—C132 | 111.0 (12) |
C70—C71—C72 | 118.4 (4) | C131—C91—H91 | 97.3 |
C70—C71—H71 | 120.8 | C130—C91—H91 | 120.3 |
C72—C71—H71 | 120.8 | C90—C91—H91 | 119.8 |
C71—C72—C73 | 118.9 (4) | C92—C91—H91 | 119.8 |
C71—C72—H72 | 120.6 | C132—C91—H91 | 121.1 |
C73—C72—H72 | 120.6 | C132—C92—C93 | 74.1 (15) |
N11—C73—C72 | 122.9 (4) | C132—C92—C91 | 96.8 (17) |
N11—C73—H73 | 118.6 | C93—C92—C91 | 117.5 (11) |
C72—C73—H73 | 118.6 | C132—C92—C131 | 68.6 (16) |
O16—Gd1B—O4 | 68.13 (10) | C93—C92—C131 | 111.5 (14) |
O16—Gd1B—O19 | 77.37 (10) | C132—C92—C133 | 61.0 (13) |
O4—Gd1B—O19 | 129.98 (12) | C91—C92—C133 | 115.3 (11) |
O16—Gd1B—O1 | 91.46 (10) | C131—C92—C133 | 103.2 (14) |
O4—Gd1B—O1 | 73.07 (9) | C132—C92—H92 | 98.6 |
O19—Gd1B—O1 | 144.37 (11) | C93—C92—H92 | 121.2 |
O16—Gd1B—O25B | 132.6 (5) | C91—C92—H92 | 121.2 |
O4—Gd1B—O25B | 65.8 (5) | C131—C92—H92 | 119.6 |
O19—Gd1B—O25B | 126.6 (7) | C133—C92—H92 | 121.8 |
O1—Gd1B—O25B | 85.7 (8) | N23—C93—C92 | 121.6 (10) |
O16—Gd1B—O22 | 85.86 (11) | N15—C93—C92 | 121.6 (10) |
O4—Gd1B—O22 | 136.84 (12) | N23—C93—C132 | 120.2 (14) |
O19—Gd1B—O22 | 71.68 (9) | N15—C93—C132 | 120.2 (14) |
O1—Gd1B—O22 | 73.86 (9) | N23—C93—H93 | 119.2 |
O25B—Gd1B—O22 | 137.3 (6) | N15—C93—H93 | 119.2 |
O16—Gd1B—O13 | 89.98 (11) | C92—C93—H93 | 119.2 |
O4—Gd1B—O13 | 80.82 (10) | C132—C93—H93 | 108.3 |
O19—Gd1B—O13 | 63.66 (9) | C89—N23—C133 | 119.5 (11) |
O1—Gd1B—O13 | 151.16 (11) | C133—N23—C129 | 117.1 (12) |
O25B—Gd1B—O13 | 72.4 (8) | C89—N23—C93 | 117.5 (9) |
O22—Gd1B—O13 | 134.95 (11) | C129—N23—C93 | 112.0 (12) |
O16—Gd1B—O10B | 143.4 (3) | C90—C129—N23 | 134.7 (19) |
O4—Gd1B—O10B | 132.0 (3) | C90—C129—N15 | 134.7 (19) |
O19—Gd1B—O10B | 66.7 (3) | N23—C129—C130 | 125.9 (16) |
O1—Gd1B—O10B | 121.9 (3) | N15—C129—C130 | 125.9 (16) |
O25B—Gd1B—O10B | 70.1 (6) | C90—C129—H129 | 108.2 |
O22—Gd1B—O10B | 89.3 (3) | N23—C129—H129 | 117.1 |
O13—Gd1B—O10B | 68.4 (3) | N15—C129—H129 | 117.1 |
O16—Gd1B—O7 | 149.35 (11) | C130—C129—H129 | 117.1 |
O4—Gd1B—O7 | 121.52 (10) | C91—C130—C129 | 118 (2) |
O19—Gd1B—O7 | 106.75 (10) | C129—C130—C131 | 116.3 (16) |
O1—Gd1B—O7 | 67.22 (8) | C91—C130—C89 | 122.6 (18) |
O25B—Gd1B—O7 | 70.0 (6) | C131—C130—C89 | 115.3 (16) |
O22—Gd1B—O7 | 67.62 (9) | C91—C130—H130 | 111.3 |
O13—Gd1B—O7 | 119.46 (11) | C129—C130—H130 | 121.8 |
O10B—Gd1B—O7 | 55.1 (3) | C131—C130—H130 | 121.8 |
O16—Gd1B—N6 | 30.18 (8) | C89—C130—H130 | 122.0 |
O4—Gd1B—N6 | 68.31 (9) | C91—C131—C130 | 58 (3) |
O19—Gd1B—N6 | 63.76 (10) | C91—C131—C132 | 107 (3) |
O1—Gd1B—N6 | 118.58 (11) | C130—C131—C132 | 119.4 (13) |
O25B—Gd1B—N6 | 117.2 (6) | C91—C131—C92 | 72 (2) |
O22—Gd1B—N6 | 105.49 (10) | C130—C131—C92 | 104.3 (19) |
O13—Gd1B—N6 | 59.88 (9) | C91—C131—C90 | 60 (2) |
O10B—Gd1B—N6 | 119.5 (3) | C132—C131—C90 | 119.3 (14) |
O7—Gd1B—N6 | 170.17 (10) | C92—C131—C90 | 105.3 (15) |
O16—Gd1B—N1 | 63.44 (9) | C91—C131—H131 | 103.7 |
O4—Gd1B—N1 | 60.87 (9) | C130—C131—H131 | 120.3 |
O19—Gd1B—N1 | 130.94 (11) | C132—C131—H131 | 120.3 |
O1—Gd1B—N1 | 28.26 (7) | C92—C131—H131 | 124.5 |
O25B—Gd1B—N1 | 102.0 (7) | C90—C131—H131 | 120.4 |
O22—Gd1B—N1 | 76.96 (9) | C92—C132—C133 | 85.9 (19) |
O13—Gd1B—N1 | 138.89 (11) | C92—C132—C131 | 76.5 (18) |
O10B—Gd1B—N1 | 149.6 (3) | C133—C132—C131 | 117.7 (14) |
O7—Gd1B—N1 | 94.57 (8) | C92—C132—C93 | 69.9 (15) |
N6—Gd1B—N1 | 90.49 (10) | C131—C132—C93 | 113.2 (13) |
O16—Gd1B—Al2 | 38.15 (7) | C92—C132—C91 | 53.9 (12) |
O4—Gd1B—Al2 | 37.15 (7) | C133—C132—C91 | 107.5 (13) |
O19—Gd1B—Al2 | 115.10 (10) | C93—C132—C91 | 97.9 (12) |
O1—Gd1B—Al2 | 64.27 (7) | C92—C132—H132 | 107.2 |
O25B—Gd1B—Al2 | 101.5 (5) | C133—C132—H132 | 121.1 |
O22—Gd1B—Al2 | 102.52 (9) | C131—C132—H132 | 121.1 |
O13—Gd1B—Al2 | 101.31 (9) | C93—C132—H132 | 123.2 |
O10B—Gd1B—Al2 | 168.0 (3) | C91—C132—H132 | 126.8 |
O7—Gd1B—Al2 | 131.26 (8) | N23—C133—C132 | 122.9 (14) |
N6—Gd1B—Al2 | 55.90 (7) | N15—C133—C132 | 122.9 (14) |
N1—Gd1B—Al2 | 38.57 (6) | N23—C133—C92 | 108.9 (12) |
O7—Al4B—O27B | 162.9 (8) | N15—C133—C92 | 108.9 (12) |
O7—Al4B—O11B | 94.8 (6) | N23—C133—H133 | 118.5 |
O27B—Al4B—O11B | 88.6 (7) | N15—C133—H133 | 118.5 |
O7—Al4B—O10B | 87.4 (6) | C132—C133—H133 | 118.5 |
O27B—Al4B—O10B | 109.7 (8) | C92—C133—H133 | 122.5 |
O11B—Al4B—O10B | 82.9 (6) | C139—N25—C143 | 120.0 |
O7—Al4B—N9B | 93.6 (7) | N25—C139—C140 | 120.0 |
O27B—Al4B—N9B | 86.7 (7) | N25—C139—H139 | 120.0 |
O11B—Al4B—N9B | 165.8 (10) | C140—C139—H139 | 120.0 |
O10B—Al4B—N9B | 86.0 (7) | C141—C140—C139 | 120.0 |
O7—Al4B—O8 | 77.9 (4) | C141—C140—H140 | 120.0 |
O27B—Al4B—O8 | 85.1 (6) | C139—C140—H140 | 120.0 |
O11B—Al4B—O8 | 101.4 (6) | C140—C141—C142 | 120.0 |
O10B—Al4B—O8 | 164.9 (6) | C140—C141—H141 | 120.0 |
N9B—Al4B—O8 | 91.6 (8) | C142—C141—H141 | 120.0 |
O7—Al4B—Gd1B | 48.3 (2) | C141—C142—C143 | 120.0 |
O27B—Al4B—Gd1B | 144.9 (6) | C141—C142—H142 | 120.0 |
O11B—Al4B—Gd1B | 110.3 (5) | C143—C142—H142 | 120.0 |
O10B—Al4B—Gd1B | 47.7 (4) | C142—C143—N25 | 120.0 |
N9B—Al4B—Gd1B | 67.6 (5) | C142—C143—H143 | 120.0 |
O8—Al4B—Gd1B | 117.9 (3) | N25—C143—H143 | 120.0 |
N4B—O10B—Al4B | 105.3 (10) | C98—N16—C94 | 122.1 (4) |
N4B—O10B—Gd1B | 103.8 (10) | C98—N16—H16 | 118.9 |
Al4B—O10B—Gd1B | 99.7 (6) | C94—N16—H16 | 118.9 |
C22B—N4B—O10B | 118.5 (14) | C95—C94—N16 | 120.0 (4) |
C22B—N4B—H4B | 109 (7) | C95—C94—H94 | 120.0 |
O10B—N4B—H4B | 128 (10) | N16—C94—H94 | 120.0 |
C22B—O11B—Al4B | 109.3 (11) | C94—C95—C96 | 118.9 (4) |
O11B—C22B—N4B | 114.7 (13) | C94—C95—H95 | 120.6 |
O11B—C22B—C23B | 124.8 (14) | C96—C95—H95 | 120.6 |
N4B—C22B—C23B | 120.0 (14) | C97—C96—C95 | 119.9 (5) |
C24B—C23B—C28B | 119.9 (14) | C97—C96—H96 | 120.0 |
C24B—C23B—C22B | 115.9 (14) | C95—C96—H96 | 120.0 |
C28B—C23B—C22B | 123.9 (14) | C98—C97—C96 | 119.0 (5) |
C25B—C24B—C23B | 120.2 (17) | C98—C97—H97 | 120.5 |
C25B—C24B—H24B | 119.9 | C96—C97—H97 | 120.5 |
C23B—C24B—H24B | 119.9 | N16—C98—C97 | 120.1 (5) |
C26B—C25B—C24B | 118.9 (18) | N16—C98—H98 | 120.0 |
C26B—C25B—H25B | 120.5 | C97—C98—H98 | 120.0 |
C24B—C25B—H25B | 120.5 | C99—N17—C103 | 119.7 (9) |
C27B—C26B—C25B | 122.6 (18) | N17—C99—C100 | 121.2 (10) |
C27B—C26B—H26B | 118.7 | N17—C99—H99 | 119.4 |
C25B—C26B—H26B | 118.7 | C100—C99—H99 | 119.4 |
C26B—C27B—C28B | 119.0 (17) | C101—C100—C99 | 118.8 (11) |
C26B—C27B—H27B | 120.5 | C101—C100—H100 | 120.6 |
C28B—C27B—H27B | 120.5 | C99—C100—H100 | 120.6 |
O12B—C28B—C23B | 118.8 (15) | C100—C101—C102 | 114.9 (11) |
O12B—C28B—C27B | 122.9 (16) | C100—C101—H101 | 122.6 |
C23B—C28B—C27B | 118.3 (14) | C102—C101—H101 | 122.6 |
C28B—O12B—Al6 | 133.4 (17) | C103—C102—C101 | 117.4 (10) |
C28B—O12B—H12P | 109.5 | C103—C102—H102 | 121.3 |
Al6—O12B—H12P | 109.5 | C101—C102—H102 | 121.3 |
N9B—O25B—Al3 | 106.8 (10) | N17—C103—C102 | 121.1 (9) |
N9B—O25B—Gd1B | 118.4 (11) | N17—C103—H103 | 119.4 |
Al3—O25B—Gd1B | 129.7 (10) | C102—C103—H103 | 119.4 |
C57B—N9B—O25B | 112.7 (13) | C134—N24—C138 | 116.3 (14) |
C57B—N9B—Al4B | 128.2 (13) | N24—C134—C135 | 121.9 (15) |
O25B—N9B—Al4B | 118.2 (12) | N24—C134—H134 | 119.0 |
C57B—O26B—Al3 | 113.7 (16) | C135—C134—H134 | 119.0 |
N9B—C57B—O26B | 119.9 (16) | C136—C135—C134 | 113.6 (15) |
N9B—C57B—C58B | 120.7 (15) | C136—C135—H135 | 123.2 |
O26B—C57B—C58B | 119.2 (17) | C134—C135—H135 | 123.2 |
C59B—C58B—C63B | 121.6 (15) | C135—C136—C137 | 110.5 (16) |
C59B—C58B—C57B | 117.7 (14) | C135—C136—H136 | 124.8 |
C63B—C58B—C57B | 120.7 (14) | C137—C136—H136 | 124.8 |
C58B—C59B—C60B | 120.4 (17) | C138—C137—C136 | 110.0 (15) |
C58B—C59B—H59B | 119.8 | C138—C137—H137 | 125.0 |
C60B—C59B—H59B | 119.8 | C136—C137—H137 | 125.0 |
C61B—C60B—C59B | 117.0 (18) | N24—C138—C137 | 122.8 (14) |
C61B—C60B—H60B | 121.5 | N24—C138—H138 | 118.6 |
C59B—C60B—H60B | 121.5 | C137—C138—H138 | 118.6 |
C60B—C61B—C62B | 122.6 (18) | C108—N18—C104 | 114.2 (5) |
C60B—C61B—H61B | 118.7 | C105—C104—N18 | 124.9 (6) |
C62B—C61B—H61B | 118.7 | C105—C104—H104 | 117.6 |
C61B—C62B—C63B | 121.4 (17) | N18—C104—H104 | 117.6 |
C61B—C62B—H62B | 119.3 | C104—C105—C106 | 119.0 (6) |
C63B—C62B—H62B | 119.3 | C104—C105—H105 | 120.5 |
O27B—C63B—C62B | 119.7 (16) | C106—C105—H105 | 120.5 |
O27B—C63B—C58B | 123.2 (15) | C105—C106—C107 | 118.1 (5) |
C62B—C63B—C58B | 116.9 (15) | C105—C106—H106 | 120.9 |
C63B—O27B—Al4B | 125.5 (13) | C107—C106—H106 | 120.9 |
N5—O13—Al5 | 110.2 (2) | C108—C107—C106 | 116.5 (6) |
N5—O13—Gd1B | 127.5 (2) | C108—C107—H107 | 121.7 |
Al5—O13—Gd1B | 93.77 (10) | C106—C107—H107 | 121.7 |
N5—O13—Gd1 | 118.2 (2) | N18—C108—C107 | 127.2 (7) |
Al5—O13—Gd1 | 99.61 (9) | N18—C108—H108 | 116.4 |
C29—O14—Al5 | 113.4 (2) | C107—C108—H108 | 116.4 |
C35—O15—H15 | 109.5 | C113—N19—C109 | 116.0 (5) |
N6—O16—Al2 | 109.55 (17) | N19—C109—C110 | 127.0 (5) |
N6—O16—Gd1B | 102.26 (18) | N19—C109—H109 | 116.5 |
Al2—O16—Gd1B | 99.60 (11) | C110—C109—H109 | 116.5 |
N6—O16—Gd1 | 102.87 (17) | C109—C110—C111 | 115.1 (5) |
Al2—O16—Gd1 | 100.39 (9) | C109—C110—H110 | 122.4 |
C36—O17—Al2 | 111.5 (2) | C111—C110—H110 | 122.4 |
C42—O18—Al5 | 133.5 (2) | C112—C111—C110 | 115.8 (5) |
N7—O19—Al5 | 110.17 (18) | C112—C111—H111 | 122.1 |
N7—O19—Gd1B | 120.47 (17) | C110—C111—H111 | 122.1 |
Al5—O19—Gd1B | 98.75 (10) | C113—C112—C111 | 120.5 (5) |
N7—O19—Gd1 | 124.67 (16) | C113—C112—H112 | 119.8 |
Al5—O19—Gd1 | 103.82 (9) | C111—C112—H112 | 119.8 |
C43—O20—Al5 | 111.5 (2) | N19—C113—C112 | 125.5 (6) |
C49—O21—Al6 | 129.4 (2) | N19—C113—H113 | 117.3 |
N8—O22—Al6 | 112.02 (16) | C112—C113—H113 | 117.3 |
N8—O22—Gd1B | 120.76 (16) | C118—N20—C114 | 118.2 (10) |
Al6—O22—Gd1B | 123.66 (11) | N20—C114—C115 | 122.3 (10) |
N8—O22—Gd1 | 117.71 (15) | N20—C114—H114 | 118.8 |
Al6—O22—Gd1 | 129.40 (10) | C115—C114—H114 | 118.8 |
C50—O23—Al6 | 113.16 (19) | C116—C115—C114 | 117.2 (9) |
C56—O24—Al1 | 130.7 (2) | C116—C115—H115 | 121.4 |
Al3—O28—H28A | 117 (3) | C114—C115—H115 | 121.4 |
Al3—O28—H28B | 116 (3) | C117—C116—C115 | 117.7 (10) |
H28A—O28—H28B | 117 (4) | C117—C116—H116 | 121.1 |
Al6—O29—H29A | 104 (3) | C115—C116—H116 | 121.1 |
Al6—O29—H29B | 130 (3) | C118—C117—C116 | 121.0 (10) |
H29A—O29—H29B | 116 (5) | C118—C117—H117 | 119.5 |
H30A—O30—H30B | 119 (10) | C116—C117—H117 | 119.5 |
C1—N1—O1 | 110.2 (2) | N20—C118—C117 | 123.4 (10) |
C1—N1—Al2 | 130.0 (2) | N20—C118—H118 | 118.3 |
O1—N1—Al2 | 119.76 (17) | C117—C118—H118 | 118.3 |
C1—N1—Gd1B | 145.7 (2) | C119—N21—C123 | 118.2 (15) |
O1—N1—Gd1B | 52.25 (12) | N21—C119—C120 | 121.1 (15) |
Al2—N1—Gd1B | 74.73 (9) | N21—C119—H119 | 119.4 |
C8B—N2—O4 | 111.7 (3) | C120—C119—H119 | 119.4 |
C8—N2—O4 | 111.7 (3) | C119—C120—C121 | 119.8 (14) |
C8B—N2—Al3 | 129.3 (2) | C119—C120—H120 | 120.1 |
C8—N2—Al3 | 129.3 (2) | C122—C121—C120 | 115.1 (14) |
O4—N2—Al3 | 118.19 (18) | C122—C121—H121 | 122.4 |
C15—N3—O7 | 110.2 (2) | C120—C121—H121 | 122.4 |
C15—N3—Al1 | 132.6 (2) | C123—C122—C121 | 120.7 (13) |
O7—N3—Al1 | 117.26 (18) | C123—C122—H122 | 119.7 |
C29—N5—O13 | 117.3 (3) | C121—C122—H122 | 119.7 |
C29—N5—H5N | 121.4 | N21—C123—C122 | 123.2 (13) |
O13—N5—H5N | 121.4 | N21—C123—H123 | 118.4 |
C36—N6—O16 | 109.8 (3) | C122—C123—H123 | 118.4 |
O24—Al1—O2—C1 | 160.5 (2) | Gd1B—N6—C36—O17 | 50.8 (4) |
O9—Al1—O2—C1 | −110.3 (2) | O16—N6—C36—C37 | 177.6 (3) |
O1—Al1—O2—C1 | −10.4 (2) | Al5—N6—C36—C37 | −20.4 (5) |
N3—Al1—O2—C1 | −41.8 (4) | Gd1B—N6—C36—C37 | −131.1 (3) |
N8—Al1—O2—C1 | 74.0 (2) | O17—C36—C37—C38 | 8.1 (5) |
O17—Al2—O3—C7 | 163.5 (3) | N6—C36—C37—C38 | −170.0 (4) |
O5—Al2—O3—C7 | 68.8 (3) | O17—C36—C37—C42 | −172.7 (3) |
O16—Al2—O3—C7 | −114.8 (3) | N6—C36—C37—C42 | 9.2 (5) |
N1—Al2—O3—C7 | −26.6 (3) | C42—C37—C38—C39 | −1.8 (7) |
Gd1B—Al2—O3—C7 | −81.4 (3) | C36—C37—C38—C39 | 177.4 (4) |
Gd1—Al2—O3—C7 | −76.6 (3) | C37—C38—C39—C40 | 0.9 (9) |
O17—Al2—O4—N2 | −103.27 (18) | C38—C39—C40—C41 | 0.0 (10) |
O5—Al2—O4—N2 | −9.13 (17) | C39—C40—C41—C42 | 0.0 (10) |
O16—Al2—O4—N2 | 176.02 (18) | Al5—O18—C42—C41 | 177.2 (4) |
N1—Al2—O4—N2 | 86.88 (18) | Al5—O18—C42—C37 | −3.5 (6) |
Gd1B—Al2—O4—N2 | 145.9 (2) | C40—C41—C42—O18 | 178.5 (5) |
Gd1—Al2—O4—N2 | 141.1 (2) | C40—C41—C42—C37 | −0.9 (8) |
O17—Al2—O4—Gd1B | 110.86 (11) | C38—C37—C42—O18 | −177.5 (4) |
O5—Al2—O4—Gd1B | −155.01 (11) | C36—C37—C42—O18 | 3.3 (6) |
O16—Al2—O4—Gd1B | 30.14 (10) | C38—C37—C42—C41 | 1.8 (6) |
N1—Al2—O4—Gd1B | −58.99 (11) | C36—C37—C42—C41 | −177.4 (4) |
O17—Al2—O4—Gd1 | 115.64 (10) | Al5—O20—C43—N7 | 13.7 (4) |
O5—Al2—O4—Gd1 | −150.22 (10) | Al5—O20—C43—C44 | −165.7 (3) |
O16—Al2—O4—Gd1 | 34.92 (9) | O19—N7—C43—O20 | 2.7 (5) |
N1—Al2—O4—Gd1 | −54.21 (10) | Al6—N7—C43—O20 | −164.5 (3) |
O3—Al2—O5—C8B | −166.7 (2) | O19—N7—C43—C44 | −177.8 (3) |
O17—Al2—O5—C8B | 101.5 (2) | Al6—N7—C43—C44 | 14.9 (5) |
O4—Al2—O5—C8B | 8.5 (2) | O20—C43—C44—C45 | −4.7 (5) |
O16—Al2—O5—C8B | 23.5 (4) | N7—C43—C44—C45 | 175.8 (4) |
N1—Al2—O5—C8B | −78.1 (2) | O20—C43—C44—C49 | 176.9 (3) |
Gd1B—Al2—O5—C8B | −12.2 (2) | N7—C43—C44—C49 | −2.6 (6) |
O3—Al2—O5—C8 | −166.7 (2) | C49—C44—C45—C46 | −1.2 (7) |
O17—Al2—O5—C8 | 101.5 (2) | C43—C44—C45—C46 | −179.6 (4) |
O4—Al2—O5—C8 | 8.5 (2) | C44—C45—C46—C47 | −0.3 (7) |
O16—Al2—O5—C8 | 23.5 (4) | C45—C46—C47—C48 | 1.4 (7) |
N1—Al2—O5—C8 | −78.1 (2) | C46—C47—C48—C49 | −1.1 (7) |
Gd1—Al2—O5—C8 | −14.3 (2) | Al6—O21—C49—C48 | 167.9 (3) |
O24—Al1—O9—C21 | −60.3 (2) | Al6—O21—C49—C44 | −13.5 (5) |
O2—Al1—O9—C21 | −156.4 (2) | C47—C48—C49—O21 | 178.2 (4) |
O1—Al1—O9—C21 | 122.1 (2) | C47—C48—C49—C44 | −0.4 (6) |
N3—Al1—O9—C21 | 40.3 (2) | C45—C44—C49—O21 | −177.1 (4) |
C15—O8—Al4—O27 | −164.5 (2) | C43—C44—C49—O21 | 1.3 (6) |
C15—O8—Al4—O11 | 108.7 (2) | C45—C44—C49—C48 | 1.5 (6) |
C15—O8—Al4—O7 | 14.0 (2) | C43—C44—C49—C48 | 179.9 (3) |
C15—O8—Al4—O10 | 13.0 (5) | Al6—O23—C50—N8 | 1.1 (4) |
C15—O8—Al4—N9 | −78.0 (2) | Al6—O23—C50—C51 | 177.9 (2) |
C15—O8—Al4—Gd1 | −8.8 (2) | O22—N8—C50—O23 | 2.8 (4) |
Al4—O10—N4—C22 | 4.2 (4) | Al1—N8—C50—O23 | −165.7 (2) |
Gd1—O10—N4—C22 | 115.7 (3) | O22—N8—C50—C51 | −173.8 (3) |
O8—Al4—O11—C22 | −159.7 (2) | Al1—N8—C50—C51 | 17.6 (4) |
O27—Al4—O11—C22 | 108.5 (3) | O23—C50—C51—C52 | 5.4 (5) |
O7—Al4—O11—C22 | −77.0 (3) | N8—C50—C51—C52 | −177.9 (4) |
O10—Al4—O11—C22 | 0.5 (3) | O23—C50—C51—C56 | −168.0 (3) |
N9—Al4—O11—C22 | 42.1 (6) | N8—C50—C51—C56 | 8.7 (5) |
Gd1—Al4—O11—C22 | −39.0 (3) | C56—C51—C52—C53 | 2.8 (7) |
Al4—O11—C22—N4 | 1.8 (4) | C50—C51—C52—C53 | −170.7 (4) |
Al4—O11—C22—C23 | −173.5 (3) | C51—C52—C53—C54 | 0.9 (8) |
O10—N4—C22—O11 | −4.2 (5) | C52—C53—C54—C55 | −3.4 (8) |
O10—N4—C22—C23 | 171.1 (3) | C53—C54—C55—C56 | 2.3 (7) |
O11—C22—C23—C24 | −2.5 (6) | Al1—O24—C56—C51 | −21.6 (5) |
N4—C22—C23—C24 | −177.6 (4) | Al1—O24—C56—C55 | 159.6 (2) |
O11—C22—C23—C28 | 175.3 (4) | C52—C51—C56—O24 | 177.3 (4) |
N4—C22—C23—C28 | 0.2 (6) | C50—C51—C56—O24 | −9.4 (5) |
C28—C23—C24—C25 | −1.3 (7) | C52—C51—C56—C55 | −3.8 (5) |
C22—C23—C24—C25 | 176.6 (4) | C50—C51—C56—C55 | 169.4 (3) |
C23—C24—C25—C26 | 0.7 (8) | C54—C55—C56—O24 | −179.7 (4) |
C24—C25—C26—C27 | −0.1 (9) | C54—C55—C56—C51 | 1.3 (5) |
C25—C26—C27—C28 | 0.1 (9) | C68—N10—C64—C65 | −1.2 (7) |
C24—C23—C28—O12 | −179.3 (4) | Al3—N10—C64—C65 | 178.6 (4) |
C22—C23—C28—O12 | 2.9 (7) | N10—C64—C65—C66 | 1.9 (10) |
C24—C23—C28—C27 | 1.2 (7) | C64—C65—C66—C67 | −1.6 (12) |
C22—C23—C28—C27 | −176.6 (4) | C65—C66—C67—C68 | 0.5 (13) |
C26—C27—C28—O12 | 179.9 (5) | C64—N10—C68—C67 | 0.1 (8) |
C26—C27—C28—C23 | −0.7 (8) | Al3—N10—C68—C67 | −179.7 (5) |
O26—Al3—O25—N9 | −12.5 (3) | C66—C67—C68—N10 | 0.2 (11) |
N2—Al3—O25—N9 | 166.2 (3) | C78—N12—C74—C75 | −2.3 (8) |
O28—Al3—O25—N9 | 78.1 (3) | N12—C74—C75—C76 | 1.0 (9) |
N10—Al3—O25—N9 | −103.0 (3) | C74—C75—C76—C77 | 1.2 (9) |
O26—Al3—O25—Gd1 | −177.2 (3) | C75—C76—C77—C78 | −2.3 (9) |
N2—Al3—O25—Gd1 | 1.6 (3) | C74—N12—C78—C77 | 1.1 (7) |
O28—Al3—O25—Gd1 | −86.5 (3) | C76—C77—C78—N12 | 1.2 (8) |
N10—Al3—O25—Gd1 | 92.3 (3) | C83—N13—C79—C80 | −2.9 (7) |
Al3—O25—N9—C57 | 11.8 (4) | N13—C79—C80—C81 | 1.3 (8) |
Gd1—O25—N9—C57 | 178.7 (3) | C79—C80—C81—C82 | −0.2 (9) |
Al3—O25—N9—Al4 | −159.6 (2) | C80—C81—C82—C83 | 0.7 (10) |
Gd1—O25—N9—Al4 | 7.3 (4) | C79—N13—C83—C82 | 3.4 (8) |
O6—Al3—O26—C57 | −165.5 (3) | C81—C82—C83—N13 | −2.3 (10) |
O25—Al3—O26—C57 | 11.2 (3) | C88—N14—C84—C85 | 2 (3) |
O28—Al3—O26—C57 | −75.3 (3) | N14—C84—C85—C86 | −1 (3) |
N10—Al3—O26—C57 | 102.7 (3) | C84—C85—C86—C87 | 2 (3) |
O25—N9—C57—O26 | −3.0 (6) | C85—C86—C87—C88 | −5 (2) |
Al4—N9—C57—O26 | 167.2 (3) | C84—N14—C88—C87 | −5 (3) |
O25—N9—C57—C58 | 176.8 (4) | C86—C87—C88—N14 | 6 (3) |
Al4—N9—C57—C58 | −13.1 (6) | C128—N22—C124—C125 | −6 (6) |
Al3—O26—C57—N9 | −7.5 (5) | N22—C124—C125—C126 | 7 (5) |
Al3—O26—C57—C58 | 172.7 (3) | C124—C125—C126—C127 | 2 (4) |
N9—C57—C58—C59 | 172.8 (4) | C125—C126—C127—C128 | −13 (4) |
O26—C57—C58—C59 | −7.5 (6) | C124—N22—C128—C127 | −6 (5) |
N9—C57—C58—C63 | −9.1 (6) | C126—C127—C128—N22 | 15 (4) |
O26—C57—C58—C63 | 170.6 (4) | C133—N15—C89—N23 | 0 (100) |
C63—C58—C59—C60 | −0.2 (7) | C129—N15—C89—N23 | 0 (100) |
C57—C58—C59—C60 | 178.0 (4) | C93—N15—C89—N23 | 0 (100) |
C58—C59—C60—C61 | 1.3 (8) | C133—N15—C89—C90 | 25 (3) |
C59—C60—C61—C62 | −1.2 (8) | C129—N15—C89—C90 | −55 (8) |
C60—C61—C62—C63 | −0.1 (7) | C93—N15—C89—C90 | 5 (3) |
C61—C62—C63—O27 | −178.3 (4) | C133—N15—C89—C130 | 22 (3) |
C61—C62—C63—C58 | 1.2 (6) | C129—N15—C89—C130 | −58 (8) |
C59—C58—C63—O27 | 178.4 (4) | C93—N15—C89—C130 | 3 (3) |
C57—C58—C63—O27 | 0.3 (6) | N23—C89—C90—C129 | 65 (7) |
C59—C58—C63—C62 | −1.0 (6) | N15—C89—C90—C129 | 65 (7) |
C57—C58—C63—C62 | −179.1 (4) | C130—C89—C90—C129 | 81 (23) |
C62—C63—O27—Al4 | −148.1 (3) | N23—C89—C90—C91 | 1 (4) |
C58—C63—O27—Al4 | 32.5 (5) | N15—C89—C90—C91 | 1 (4) |
O8—Al4—O27—C63 | 56.9 (3) | C130—C89—C90—C91 | 16 (20) |
O11—Al4—O27—C63 | 157.0 (3) | N23—C89—C90—C131 | −27 (3) |
O10—Al4—O27—C63 | −122.2 (3) | N15—C89—C90—C131 | −27 (3) |
N9—Al4—O27—C63 | −39.7 (3) | C130—C89—C90—C131 | −11 (20) |
Gd1—Al4—O27—C63 | −83.0 (3) | C129—C90—C91—C131 | −91 (3) |
C73—N11—C69—C70 | −1.5 (7) | C89—C90—C91—C131 | −81 (3) |
Al6—N11—C69—C70 | 168.3 (4) | C89—C90—C91—C130 | −81 (28) |
N11—C69—C70—C71 | −0.8 (8) | C131—C90—C91—C130 | 0 (28) |
C69—C70—C71—C72 | 1.6 (8) | C129—C90—C91—C92 | −11 (3) |
C70—C71—C72—C73 | −0.2 (8) | C89—C90—C91—C92 | −2 (3) |
C69—N11—C73—C72 | 3.1 (7) | C131—C90—C91—C92 | 79 (2) |
Al6—N11—C73—C72 | −166.5 (4) | C129—C90—C91—C132 | −42 (3) |
C71—C72—C73—N11 | −2.3 (8) | C89—C90—C91—C132 | −33 (3) |
N3—O7—Al4B—O27B | −8 (3) | C131—C90—C91—C132 | 48.4 (16) |
Gd1B—O7—Al4B—O27B | −146 (2) | C131—C91—C92—C132 | 9 (2) |
N3—O7—Al4B—O11B | −108.6 (6) | C130—C91—C92—C132 | −75 (3) |
Gd1B—O7—Al4B—O11B | 113.1 (5) | C90—C91—C92—C132 | −79 (2) |
N3—O7—Al4B—O10B | 168.7 (4) | C131—C91—C92—C93 | 85 (2) |
Gd1B—O7—Al4B—O10B | 30.4 (5) | C130—C91—C92—C93 | 0 (3) |
N3—O7—Al4B—N9B | 82.8 (7) | C90—C91—C92—C93 | −3 (2) |
Gd1B—O7—Al4B—N9B | −55.4 (7) | C132—C91—C92—C93 | 75.6 (18) |
N3—O7—Al4B—O8 | −8.0 (4) | C130—C91—C92—C131 | −85 (3) |
Gd1B—O7—Al4B—O8 | −146.31 (15) | C90—C91—C92—C131 | −88 (3) |
N3—O7—Al4B—Gd1B | 138.3 (4) | C132—C91—C92—C131 | −9 (2) |
Al4B—O10B—N4B—C22B | 8 (2) | C131—C91—C92—C133 | 70 (2) |
Gd1B—O10B—N4B—C22B | 112.0 (17) | C130—C91—C92—C133 | −14 (3) |
Al4B—O11B—C22B—N4B | −31 (2) | C90—C91—C92—C133 | −18 (2) |
Al4B—O11B—C22B—C23B | 157.8 (19) | C132—C91—C92—C133 | 61.1 (15) |
O10B—N4B—C22B—O11B | 15 (3) | C89—N15—C93—N23 | 0 (100) |
O10B—N4B—C22B—C23B | −172.6 (18) | C133—N15—C93—N23 | 0 (100) |
O11B—C22B—C23B—C24B | 17 (4) | C129—N15—C93—N23 | 0 (100) |
N4B—C22B—C23B—C24B | −154 (2) | C89—N15—C93—C92 | −11 (2) |
O11B—C22B—C23B—C28B | −156 (2) | C133—N15—C93—C92 | −112 (5) |
N4B—C22B—C23B—C28B | 33 (4) | C129—N15—C93—C92 | −1 (2) |
C28B—C23B—C24B—C25B | 1 (4) | C89—N15—C93—C132 | 31.6 (19) |
C22B—C23B—C24B—C25B | −173 (3) | C133—N15—C93—C132 | −70 (4) |
C23B—C24B—C25B—C26B | −3 (4) | C129—N15—C93—C132 | 42 (2) |
C24B—C25B—C26B—C27B | 9 (5) | C132—C92—C93—N23 | 99 (2) |
C25B—C26B—C27B—C28B | −13 (5) | C91—C92—C93—N23 | 10 (2) |
C24B—C23B—C28B—O12B | 177 (2) | C131—C92—C93—N23 | 40 (2) |
C22B—C23B—C28B—O12B | −10 (4) | C133—C92—C93—N23 | 93 (4) |
C24B—C23B—C28B—C27B | −4 (4) | C132—C92—C93—N15 | 99 (2) |
C22B—C23B—C28B—C27B | 169 (2) | C91—C92—C93—N15 | 10 (2) |
C26B—C27B—C28B—O12B | −171 (3) | C131—C92—C93—N15 | 40 (2) |
C26B—C27B—C28B—C23B | 10 (4) | C133—C92—C93—N15 | 93 (4) |
C23B—C28B—O12B—Al6 | 109 (3) | C91—C92—C93—C132 | −89.5 (19) |
C27B—C28B—O12B—Al6 | −70 (3) | C131—C92—C93—C132 | −58.7 (16) |
Al3—O25B—N9B—C57B | 17 (3) | C133—C92—C93—C132 | −6 (4) |
Gd1B—O25B—N9B—C57B | 174 (2) | N15—C89—N23—C133 | 0 (100) |
Al3—O25B—N9B—Al4B | −152.9 (14) | C90—C89—N23—C133 | 25 (3) |
Gd1B—O25B—N9B—Al4B | 4 (3) | C130—C89—N23—C133 | 22 (3) |
O6B—Al3—O26B—C57B | −163 (2) | N15—C89—N23—C129 | 0 (100) |
N2—Al3—O26B—C57B | 33 (5) | C90—C89—N23—C129 | −55 (8) |
O28—Al3—O26B—C57B | −72 (2) | C130—C89—N23—C129 | −58 (8) |
O25B—Al3—O26B—C57B | 20 (2) | N15—C89—N23—C93 | 0 (82) |
N10—Al3—O26B—C57B | 106 (2) | C90—C89—N23—C93 | 5 (3) |
O25B—N9B—C57B—O26B | −2 (4) | C130—C89—N23—C93 | 3 (3) |
Al4B—N9B—C57B—O26B | 167 (2) | N15—C93—N23—C89 | 0 (100) |
O25B—N9B—C57B—C58B | 173 (3) | C92—C93—N23—C89 | −11 (2) |
Al4B—N9B—C57B—C58B | −18 (4) | C132—C93—N23—C89 | 31.6 (19) |
Al3—O26B—C57B—N9B | −17 (4) | N15—C93—N23—C133 | 0 (100) |
Al3—O26B—C57B—C58B | 168 (2) | C92—C93—N23—C133 | −112 (5) |
N9B—C57B—C58B—C59B | 174 (3) | C132—C93—N23—C133 | −70 (4) |
O26B—C57B—C58B—C59B | −10 (4) | N15—C93—N23—C129 | 0 (100) |
N9B—C57B—C58B—C63B | −3 (4) | C92—C93—N23—C129 | −1 (2) |
O26B—C57B—C58B—C63B | 173 (3) | C132—C93—N23—C129 | 42 (2) |
C63B—C58B—C59B—C60B | −4 (4) | C89—C90—C129—N23 | −94 (9) |
C57B—C58B—C59B—C60B | 179 (3) | C91—C90—C129—N23 | 26 (5) |
C58B—C59B—C60B—C61B | 5 (4) | C131—C90—C129—N23 | −2 (5) |
C59B—C60B—C61B—C62B | −4 (4) | C89—C90—C129—N15 | −94 (9) |
C60B—C61B—C62B—C63B | 3 (4) | C91—C90—C129—N15 | 26 (5) |
C61B—C62B—C63B—O27B | −177 (2) | C131—C90—C129—N15 | −2 (5) |
C61B—C62B—C63B—C58B | −2 (4) | C89—C90—C129—C130 | −103 (23) |
C59B—C58B—C63B—O27B | 177 (2) | C91—C90—C129—C130 | 16 (20) |
C57B—C58B—C63B—O27B | −6 (4) | C131—C90—C129—C130 | −12 (20) |
C59B—C58B—C63B—C62B | 2 (4) | C89—N23—C129—C90 | 103 (11) |
C57B—C58B—C63B—C62B | 180 (2) | C133—N23—C129—C90 | −2 (5) |
C62B—C63B—O27B—Al4B | −148.9 (18) | C93—N23—C129—C90 | −20 (5) |
C58B—C63B—O27B—Al4B | 37 (3) | C89—N23—C129—N15 | 0 (100) |
O7—Al4B—O27B—C63B | 50 (3) | C133—N23—C129—N15 | 0 (100) |
O11B—Al4B—O27B—C63B | 151.5 (18) | C93—N23—C129—N15 | 0 (100) |
O10B—Al4B—O27B—C63B | −126.5 (17) | C89—N23—C129—C130 | 105 (11) |
N9B—Al4B—O27B—C63B | −41.9 (19) | C133—N23—C129—C130 | −1 (5) |
O8—Al4B—O27B—C63B | 50.0 (18) | C93—N23—C129—C130 | −18 (4) |
Gd1B—Al4B—O27B—C63B | −84 (2) | C89—N15—C129—C90 | 103 (11) |
O3—Al2—O17—C36 | 122.5 (2) | C133—N15—C129—C90 | −2 (5) |
O5—Al2—O17—C36 | −139.9 (2) | C93—N15—C129—C90 | −20 (5) |
O4—Al2—O17—C36 | −57.3 (2) | C89—N15—C129—N23 | 0 (100) |
O16—Al2—O17—C36 | 20.4 (2) | C133—N15—C129—N23 | 0 (100) |
N1—Al2—O17—C36 | 37.5 (8) | C93—N15—C129—N23 | 0 (100) |
Gd1B—Al2—O17—C36 | −13.7 (2) | C89—N15—C129—C130 | 105 (11) |
Gd1—Al2—O17—C36 | −16.6 (2) | C133—N15—C129—C130 | −1 (5) |
O20—Al5—O18—C42 | −103.8 (4) | C93—N15—C129—C130 | −18 (4) |
O13—Al5—O18—C42 | 79.8 (4) | C131—C91—C130—C129 | −95 (4) |
O14—Al5—O18—C42 | 161.4 (4) | C90—C91—C130—C129 | 85 (29) |
N6—Al5—O18—C42 | −4.3 (4) | C92—C91—C130—C129 | −17 (5) |
Gd1B—Al5—O18—C42 | 37.9 (5) | C132—C91—C130—C129 | −47 (4) |
Gd1—Al5—O18—C42 | 46.3 (5) | C90—C91—C130—C131 | 180 (100) |
O18—Al5—O20—C43 | 159.1 (3) | C92—C91—C130—C131 | 78 (2) |
O19—Al5—O20—C43 | −18.2 (3) | C132—C91—C130—C131 | 47.6 (17) |
O13—Al5—O20—C43 | −34.6 (6) | C131—C91—C130—C89 | −86 (4) |
O14—Al5—O20—C43 | −110.5 (3) | C92—C91—C130—C89 | −8 (5) |
N6—Al5—O20—C43 | 68.7 (3) | C132—C91—C130—C89 | −38 (5) |
Gd1B—Al5—O20—C43 | 8.7 (3) | C90—C129—C130—C91 | −159 (25) |
Gd1—Al5—O20—C43 | 1.7 (3) | N23—C129—C130—C91 | 29 (6) |
O23—Al6—O21—C49 | −161.8 (3) | N15—C129—C130—C91 | 29 (6) |
N7—Al6—O21—C49 | 18.8 (3) | C90—C129—C130—C131 | 166 (25) |
O12B—Al6—O21—C49 | 91.6 (6) | N23—C129—C130—C131 | −6 (6) |
O29—Al6—O21—C49 | −68.6 (3) | N15—C129—C130—C131 | −6 (6) |
N11—Al6—O21—C49 | 110.2 (3) | C90—C129—C130—C89 | 79 (23) |
O23—Al6—O22—N8 | 4.80 (19) | N23—C129—C130—C89 | −92 (8) |
N7—Al6—O22—N8 | −176.3 (2) | N15—C129—C130—C89 | −92 (8) |
O12B—Al6—O22—N8 | 110.9 (5) | N23—C89—C130—C91 | 7 (5) |
O29—Al6—O22—N8 | −88.8 (2) | N15—C89—C130—C91 | 7 (5) |
N11—Al6—O22—N8 | 92.2 (2) | C90—C89—C130—C91 | −159 (26) |
O23—Al6—O22—Gd1B | 163.54 (16) | N23—C89—C130—C129 | 70 (6) |
N7—Al6—O22—Gd1B | −17.57 (17) | N15—C89—C130—C129 | 70 (6) |
O12B—Al6—O22—Gd1B | −90.3 (5) | C90—C89—C130—C129 | −96 (23) |
O29—Al6—O22—Gd1B | 69.89 (16) | N23—C89—C130—C131 | −28 (5) |
O23—Al6—O22—Gd1 | 173.71 (17) | N15—C89—C130—C131 | −28 (5) |
N7—Al6—O22—Gd1 | −7.41 (18) | C90—C89—C130—C131 | 166 (25) |
O29—Al6—O22—Gd1 | 80.06 (16) | C90—C91—C131—C130 | 0.0 (14) |
N11—Al6—O22—Gd1 | −98.92 (17) | C92—C91—C131—C130 | −120.3 (13) |
O21—Al6—O23—C50 | 171.4 (2) | C132—C91—C131—C130 | −114.5 (17) |
O22—Al6—O23—C50 | −3.4 (2) | C130—C91—C131—C132 | 114.5 (17) |
O12B—Al6—O23—C50 | −94.4 (6) | C90—C91—C131—C132 | 114.5 (17) |
O29—Al6—O23—C50 | 83.8 (2) | C92—C91—C131—C132 | −5.8 (15) |
N11—Al6—O23—C50 | −99.6 (2) | C130—C91—C131—C92 | 120.3 (13) |
O2—Al1—O24—C56 | −60.1 (3) | C90—C91—C131—C92 | 120.3 (10) |
O9—Al1—O24—C56 | −149.0 (3) | C132—C91—C131—C92 | 5.8 (15) |
N3—Al1—O24—C56 | 126.7 (3) | C130—C91—C131—C90 | 0.0 (14) |
N8—Al1—O24—C56 | 34.8 (3) | C92—C91—C131—C90 | −120.3 (10) |
Al1—O1—N1—C1 | −11.4 (3) | C132—C91—C131—C90 | −114.5 (17) |
Gd1B—O1—N1—C1 | −145.9 (2) | C129—C130—C131—C91 | 101 (4) |
Gd1—O1—N1—C1 | −145.81 (19) | C89—C130—C131—C91 | 112 (4) |
Al1—O1—N1—Al2 | 168.80 (12) | C91—C130—C131—C132 | −92 (3) |
Gd1B—O1—N1—Al2 | 34.26 (19) | C129—C130—C131—C132 | 9 (5) |
Gd1—O1—N1—Al2 | 34.4 (2) | C89—C130—C131—C132 | 19 (5) |
Al1—O1—N1—Gd1B | 134.55 (17) | C91—C130—C131—C92 | −58 (2) |
Al2—O4—N2—C8B | 8.2 (3) | C129—C130—C131—C92 | 43 (4) |
Gd1B—O4—N2—C8B | 136.5 (2) | C89—C130—C131—C92 | 53 (4) |
Al2—O4—N2—C8 | 8.2 (3) | C132—C92—C131—C91 | −170 (2) |
Gd1—O4—N2—C8 | 139.1 (2) | C93—C92—C131—C91 | −108 (2) |
Al2—O4—N2—Al3 | −162.24 (12) | C133—C92—C131—C91 | −119 (2) |
Gd1B—O4—N2—Al3 | −34.0 (3) | C132—C92—C131—C130 | −121 (2) |
Gd1—O4—N2—Al3 | −31.3 (3) | C93—C92—C131—C130 | −59 (2) |
Al4B—O7—N3—C15 | 6.1 (5) | C91—C92—C131—C130 | 49 (2) |
Al4—O7—N3—C15 | 8.4 (3) | C133—C92—C131—C130 | −70 (2) |
Gd1—O7—N3—C15 | 137.5 (2) | C93—C92—C131—C132 | 61.9 (15) |
Gd1B—O7—N3—C15 | 140.7 (2) | C91—C92—C131—C132 | 170 (2) |
Al4B—O7—N3—Al1 | −173.2 (4) | C133—C92—C131—C132 | 51.2 (13) |
Al4—O7—N3—Al1 | −170.95 (12) | C132—C92—C131—C90 | −120 (2) |
Gd1—O7—N3—Al1 | −41.9 (2) | C93—C92—C131—C90 | −57.7 (19) |
Gd1B—O7—N3—Al1 | −38.7 (2) | C91—C92—C131—C90 | 50.7 (17) |
Al5—O13—N5—C29 | 5.0 (4) | C133—C92—C131—C90 | −68.4 (17) |
Gd1B—O13—N5—C29 | −106.7 (3) | C129—C90—C131—C91 | 99 (3) |
Gd1—O13—N5—C29 | −108.5 (3) | C89—C90—C131—C91 | 109 (3) |
Al2—O16—N6—C36 | 16.9 (3) | C129—C90—C131—C132 | 5 (4) |
Gd1B—O16—N6—C36 | 121.9 (2) | C89—C90—C131—C132 | 16 (3) |
Gd1—O16—N6—C36 | 123.0 (2) | C91—C90—C131—C132 | −93 (3) |
Al2—O16—N6—Al5 | −146.49 (15) | C129—C90—C131—C92 | 40 (3) |
Gd1B—O16—N6—Al5 | −41.5 (2) | C89—C90—C131—C92 | 50 (2) |
Gd1—O16—N6—Al5 | −40.4 (2) | C91—C90—C131—C92 | −58.6 (19) |
Al2—O16—N6—Gd1B | −104.97 (16) | C93—C92—C132—C133 | −1.6 (10) |
Al5—O19—N7—C43 | −17.3 (3) | C91—C92—C132—C133 | 115.2 (11) |
Gd1B—O19—N7—C43 | −131.2 (2) | C131—C92—C132—C133 | 119.8 (13) |
Gd1—O19—N7—C43 | −141.6 (2) | C93—C92—C132—C131 | −121.4 (11) |
Al5—O19—N7—Al6 | 151.09 (15) | C91—C92—C132—C131 | −4.6 (12) |
Gd1B—O19—N7—Al6 | 37.3 (3) | C133—C92—C132—C131 | −119.8 (13) |
Gd1—O19—N7—Al6 | 26.8 (3) | C91—C92—C132—C93 | 116.7 (11) |
Al6—O22—N8—C50 | −5.3 (3) | C131—C92—C132—C93 | 121.4 (11) |
Gd1B—O22—N8—C50 | −164.8 (2) | C133—C92—C132—C93 | 1.6 (10) |
Gd1—O22—N8—C50 | −175.7 (2) | C93—C92—C132—C91 | −116.7 (11) |
Al6—O22—N8—Al1 | 163.55 (14) | C131—C92—C132—C91 | 4.6 (12) |
Gd1B—O22—N8—Al1 | 4.1 (3) | C133—C92—C132—C91 | −115.2 (11) |
Gd1—O22—N8—Al1 | −6.8 (3) | C91—C131—C132—C92 | 10 (2) |
Al1—O2—C1—N1 | 7.0 (4) | C130—C131—C132—C92 | 72 (3) |
Al1—O2—C1—C2 | −173.4 (2) | C90—C131—C132—C92 | 74 (3) |
O1—N1—C1—O2 | 3.0 (4) | C91—C131—C132—C133 | −68 (3) |
Al2—N1—C1—O2 | −177.2 (2) | C130—C131—C132—C133 | −6 (4) |
Gd1B—N1—C1—O2 | −48.8 (5) | C92—C131—C132—C133 | −78 (2) |
O1—N1—C1—C2 | −176.5 (2) | C90—C131—C132—C133 | −4 (4) |
Al2—N1—C1—C2 | 3.3 (4) | C91—C131—C132—C93 | −51 (3) |
Gd1B—N1—C1—C2 | 131.6 (3) | C130—C131—C132—C93 | 11 (4) |
O2—C1—C2—C3 | −12.4 (4) | C92—C131—C132—C93 | −60.7 (17) |
N1—C1—C2—C3 | 167.2 (3) | C90—C131—C132—C93 | 13 (3) |
O2—C1—C2—C7 | 165.0 (3) | C130—C131—C132—C91 | 62 (3) |
N1—C1—C2—C7 | −15.4 (5) | C92—C131—C132—C91 | −10 (3) |
C7—C2—C3—C4 | −2.6 (5) | C90—C131—C132—C91 | 64 (2) |
C1—C2—C3—C4 | 174.8 (3) | N23—C93—C132—C92 | −103.4 (18) |
C2—C3—C4—C5 | 0.1 (6) | N15—C93—C132—C92 | −103.4 (18) |
C3—C4—C5—C6 | 1.7 (7) | N23—C93—C132—C133 | 71 (3) |
C4—C5—C6—C7 | −0.9 (7) | N15—C93—C132—C133 | 71 (3) |
Al2—O3—C7—C6 | −159.3 (3) | C92—C93—C132—C133 | 174 (4) |
Al2—O3—C7—C2 | 22.8 (5) | N23—C93—C132—C131 | −39 (3) |
C5—C6—C7—O3 | −179.6 (4) | N15—C93—C132—C131 | −39 (3) |
C5—C6—C7—C2 | −1.6 (6) | C92—C93—C132—C131 | 65 (2) |
C3—C2—C7—O3 | −178.7 (3) | N23—C93—C132—C91 | −56.6 (18) |
C1—C2—C7—O3 | 3.9 (5) | N15—C93—C132—C91 | −56.6 (18) |
C3—C2—C7—C6 | 3.3 (5) | C92—C93—C132—C91 | 46.7 (11) |
C1—C2—C7—C6 | −174.0 (3) | C131—C91—C132—C92 | −168 (3) |
Al2—O5—C8—N2 | −6.5 (4) | C130—C91—C132—C92 | 117 (3) |
Al2—O5—C8—C9 | 176.3 (6) | C90—C91—C132—C92 | 115 (2) |
O4—N2—C8—O5 | −1.1 (4) | C131—C91—C132—C133 | 120 (3) |
Al3—N2—C8—O5 | 168.0 (2) | C130—C91—C132—C133 | 46 (3) |
O4—N2—C8—C9 | 176.1 (6) | C90—C91—C132—C133 | 44 (2) |
Al3—N2—C8—C9 | −14.8 (7) | C92—C91—C132—C133 | −71.2 (19) |
O5—C8—C9—C10 | −2.9 (12) | C130—C91—C132—C131 | −74 (3) |
N2—C8—C9—C10 | 179.8 (6) | C90—C91—C132—C131 | −77 (3) |
O5—C8—C9—C14 | 174.4 (7) | C92—C91—C132—C131 | 168 (3) |
N2—C8—C9—C14 | −2.9 (13) | C131—C91—C132—C93 | 134 (3) |
C14—C9—C10—C11 | 0.8 (13) | C130—C91—C132—C93 | 59 (3) |
C8—C9—C10—C11 | 178.1 (7) | C90—C91—C132—C93 | 57 (2) |
C9—C10—C11—C12 | −1.0 (9) | C92—C91—C132—C93 | −57.9 (15) |
C10—C11—C12—C13 | 0.2 (8) | C89—N23—C133—N15 | 0 (100) |
C11—C12—C13—C14 | 0.9 (8) | C129—N23—C133—N15 | 0 (100) |
C12—C13—C14—O6 | 179.2 (5) | C93—N23—C133—N15 | 0 (100) |
C12—C13—C14—C9 | −1.1 (10) | C89—N23—C133—C132 | −8 (3) |
C10—C9—C14—O6 | 179.9 (7) | C129—N23—C133—C132 | 4 (3) |
C8—C9—C14—O6 | 2.7 (14) | C93—N23—C133—C132 | 80 (4) |
C10—C9—C14—C13 | 0.3 (13) | C89—N23—C133—C92 | −41 (2) |
C8—C9—C14—C13 | −176.9 (8) | C129—N23—C133—C92 | −29 (3) |
C13—C14—O6—Al3 | −164.3 (4) | C93—N23—C133—C92 | 47 (3) |
C9—C14—O6—Al3 | 16.2 (9) | C89—N15—C133—N23 | 0 (100) |
O26—Al3—O6—C14 | 154.2 (4) | C129—N15—C133—N23 | 0 (100) |
N2—Al3—O6—C14 | −24.3 (4) | C93—N15—C133—N23 | 0 (100) |
O28—Al3—O6—C14 | 63.8 (4) | C89—N15—C133—C132 | −8 (3) |
N10—Al3—O6—C14 | −115.1 (4) | C129—N15—C133—C132 | 4 (3) |
Al2—O5—C8B—N2 | −6.5 (4) | C93—N15—C133—C132 | 80 (4) |
Al2—O5—C8B—C9B | 170 (4) | C89—N15—C133—C92 | −41 (2) |
O4—N2—C8B—O5 | −1.1 (4) | C129—N15—C133—C92 | −29 (3) |
Al3—N2—C8B—O5 | 168.0 (2) | C93—N15—C133—C92 | 47 (3) |
O4—N2—C8B—C9B | −178 (4) | C92—C132—C133—N23 | −73 (3) |
Al3—N2—C8B—C9B | −9 (4) | C131—C132—C133—N23 | −1 (4) |
O5—C8B—C9B—C10B | −6 (8) | C93—C132—C133—N23 | −79 (3) |
N2—C8B—C9B—C10B | 170 (4) | C91—C132—C133—N23 | −23 (3) |
O5—C8B—C9B—C14B | 178 (5) | C92—C132—C133—N15 | −73 (3) |
N2—C8B—C9B—C14B | −5 (9) | C131—C132—C133—N15 | −1 (4) |
C14B—C9B—C10B—C11B | 0 (9) | C93—C132—C133—N15 | −79 (3) |
C8B—C9B—C10B—C11B | −175 (5) | C91—C132—C133—N15 | −23 (3) |
C9B—C10B—C11B—C12B | 2 (7) | C131—C132—C133—C92 | 72 (2) |
C10B—C11B—C12B—C13B | −2 (5) | C93—C132—C133—C92 | −5 (3) |
C11B—C12B—C13B—C14B | 0 (5) | C91—C132—C133—C92 | 50.0 (13) |
C12B—C13B—C14B—O6B | −178 (4) | C132—C92—C133—N23 | 122 (2) |
C12B—C13B—C14B—C9B | 2 (7) | C93—C92—C133—N23 | −65 (3) |
C10B—C9B—C14B—O6B | 178 (6) | C91—C92—C133—N23 | 38 (2) |
C8B—C9B—C14B—O6B | −7 (10) | C131—C92—C133—N23 | 65.7 (19) |
C10B—C9B—C14B—C13B | −2 (9) | C132—C92—C133—N15 | 122 (2) |
C8B—C9B—C14B—C13B | 174 (6) | C93—C92—C133—N15 | −65 (3) |
C13B—C14B—O6B—Al3 | −147 (3) | C91—C92—C133—N15 | 38 (2) |
C9B—C14B—O6B—Al3 | 33 (7) | C131—C92—C133—N15 | 65.7 (19) |
O26B—Al3—O6B—C14B | 149 (3) | C93—C92—C133—C132 | 173 (4) |
N2—Al3—O6B—C14B | −35 (3) | C91—C92—C133—C132 | −83.6 (19) |
O28—Al3—O6B—C14B | 53 (3) | C131—C92—C133—C132 | −56.1 (16) |
N10—Al3—O6B—C14B | −126 (3) | C143—N25—C139—C140 | 0.0 |
Al4—O8—C15—N3 | −13.9 (4) | N25—C139—C140—C141 | 0.0 |
Al4B—O8—C15—N3 | −7.9 (4) | C139—C140—C141—C142 | 0.0 |
Al4—O8—C15—C16 | 163.8 (2) | C140—C141—C142—C143 | 0.0 |
Al4B—O8—C15—C16 | 169.8 (3) | C141—C142—C143—N25 | 0.0 |
O7—N3—C15—O8 | 3.3 (4) | C139—N25—C143—C142 | 0.0 |
Al1—N3—C15—O8 | −177.5 (2) | C98—N16—C94—C95 | −0.2 (7) |
O7—N3—C15—C16 | −174.5 (2) | N16—C94—C95—C96 | −0.7 (7) |
Al1—N3—C15—C16 | 4.8 (4) | C94—C95—C96—C97 | 1.9 (9) |
O8—C15—C16—C17 | 11.8 (4) | C95—C96—C97—C98 | −2.2 (10) |
N3—C15—C16—C17 | −170.4 (3) | C94—N16—C98—C97 | −0.1 (8) |
O8—C15—C16—C21 | −164.2 (3) | C96—C97—C98—N16 | 1.3 (10) |
N3—C15—C16—C21 | 13.6 (4) | C103—N17—C99—C100 | 6 (2) |
C21—C16—C17—C18 | −3.0 (5) | N17—C99—C100—C101 | −21 (2) |
C15—C16—C17—C18 | −179.0 (3) | C99—C100—C101—C102 | 30 (2) |
C16—C17—C18—C19 | 0.1 (5) | C100—C101—C102—C103 | −27 (2) |
C17—C18—C19—C20 | 1.6 (5) | C99—N17—C103—C102 | −2.8 (19) |
C18—C19—C20—C21 | −0.4 (5) | C101—C102—C103—N17 | 13.7 (19) |
Al1—O9—C21—C20 | 144.9 (2) | C138—N24—C134—C135 | −5 (3) |
Al1—O9—C21—C16 | −37.0 (4) | N24—C134—C135—C136 | 31 (3) |
C19—C20—C21—O9 | 175.8 (3) | C134—C135—C136—C137 | −54 (3) |
C19—C20—C21—C16 | −2.5 (4) | C135—C136—C137—C138 | 52 (3) |
C17—C16—C21—O9 | −174.1 (3) | C134—N24—C138—C137 | 5 (3) |
C15—C16—C21—O9 | 1.9 (4) | C136—C137—C138—N24 | −29 (3) |
C17—C16—C21—C20 | 4.1 (4) | C108—N18—C104—C105 | −1.0 (9) |
C15—C16—C21—C20 | −180.0 (3) | N18—C104—C105—C106 | 1.3 (10) |
Al5—O14—C29—N5 | 0.1 (4) | C104—C105—C106—C107 | −0.9 (10) |
Al5—O14—C29—C30 | −178.3 (3) | C105—C106—C107—C108 | 0.3 (12) |
O13—N5—C29—O14 | −3.5 (5) | C104—N18—C108—C107 | 0.3 (12) |
O13—N5—C29—C30 | 175.0 (3) | C106—C107—C108—N18 | 0.0 (14) |
O14—C29—C30—C31 | 5.5 (6) | C113—N19—C109—C110 | 1.0 (10) |
N5—C29—C30—C31 | −172.8 (4) | N19—C109—C110—C111 | −2.7 (10) |
O14—C29—C30—C35 | −176.8 (4) | C109—C110—C111—C112 | 1.9 (8) |
N5—C29—C30—C35 | 4.8 (6) | C110—C111—C112—C113 | 0.3 (7) |
C35—C30—C31—C32 | 0.9 (7) | C109—N19—C113—C112 | 1.7 (9) |
C29—C30—C31—C32 | 178.6 (5) | C111—C112—C113—N19 | −2.3 (9) |
C30—C31—C32—C33 | −0.6 (9) | C118—N20—C114—C115 | −2.2 (13) |
C31—C32—C33—C34 | −0.1 (9) | N20—C114—C115—C116 | 4.0 (13) |
C32—C33—C34—C35 | 0.5 (9) | C114—C115—C116—C117 | −2.5 (12) |
C33—C34—C35—O15 | 179.9 (5) | C115—C116—C117—C118 | −0.7 (14) |
C33—C34—C35—C30 | −0.2 (8) | C114—N20—C118—C117 | −1.3 (13) |
C31—C30—C35—O15 | 179.4 (5) | C116—C117—C118—N20 | 2.8 (15) |
C29—C30—C35—O15 | 1.8 (7) | C123—N21—C119—C120 | −11 (3) |
C31—C30—C35—C34 | −0.5 (7) | N21—C119—C120—C121 | 0 (4) |
C29—C30—C35—C34 | −178.1 (4) | C119—C120—C121—C122 | 10 (4) |
Al2—O17—C36—N6 | −17.1 (4) | C120—C121—C122—C123 | −8 (3) |
Al2—O17—C36—C37 | 164.8 (2) | C119—N21—C123—C122 | 13 (5) |
O16—N6—C36—O17 | −0.4 (4) | C121—C122—C123—N21 | −3 (4) |
Al5—N6—C36—O17 | 161.5 (2) |
D—H···A | D—H | H···A | D···A | D—H···A |
N4—H4N···O12 | 0.88 | 1.94 | 2.590 (4) | 130 |
O12—H12O···N15 | 0.84 | 1.82 | 2.615 (5) | 158 |
C62—H62···O17i | 0.95 | 2.54 | 3.354 (5) | 143 |
O15—H15···N14 | 0.84 | 1.90 | 2.693 (14) | 157 |
O15—H15···N22 | 0.84 | 1.69 | 2.51 (2) | 163 |
O28—H28A···N13 | 0.86 (2) | 1.78 (2) | 2.630 (4) | 175 (5) |
O29—H29A···O16 | 0.89 (2) | 1.84 (2) | 2.723 (3) | 172 (5) |
O29—H29B···N18 | 0.90 (2) | 1.88 (3) | 2.701 (5) | 150 (5) |
O30—H30A···N19 | 0.85 (2) | 2.11 (2) | 2.830 (8) | 142 (4) |
O30—H30B···N20 | 0.87 (2) | 2.22 (2) | 3.033 (15) | 156 (7) |
N5—H5N···O15 | 0.88 | 1.95 | 2.617 (5) | 131 |
C68—H68···O4 | 0.95 | 2.30 | 3.093 (5) | 141 |
N12—H12A···O9 | 0.88 | 1.79 | 2.624 (4) | 157 |
C74—H74···O28 | 0.95 | 2.46 | 3.379 (5) | 164 |
C130—H130···O18ii | 0.95 | 2.47 | 3.35 (2) | 153 |
N16—H16···O27 | 0.88 | 1.76 | 2.632 (4) | 168 |
C94—H94···O3i | 0.95 | 2.29 | 3.131 (5) | 147 |
Symmetry codes: (i) x+1, y, z; (ii) −x, −y+1, −z+1. |
(C5H6N)2[DyAl6(C7H6NO3)2(C7H4NO3)7(C5H5N)1.855(H2O)2]·7.429C5H5N·H2O | Z = 2 |
Mr = 2630.90 | F(000) = 2696.9 |
Triclinic, P1 | Dx = 1.496 Mg m−3 |
a = 13.7232 (6) Å | Mo Kα radiation, λ = 0.71073 Å |
b = 16.0871 (7) Å | Cell parameters from 9221 reflections |
c = 28.2946 (13) Å | θ = 2.4–32.8° |
α = 80.632 (2)° | µ = 0.77 mm−1 |
β = 83.989 (2)° | T = 150 K |
γ = 71.660 (2)° | Block, colourless |
V = 5840.6 (5) Å3 | 0.21 × 0.18 × 0.10 mm |
Bruker AXS D8 Quest CMOS diffractometer | 35615 independent reflections |
Radiation source: fine focus sealed tube X-ray source | 31175 reflections with I > 2σ(I) |
Triumph curved graphite crystal monochromator | Rint = 0.045 |
Detector resolution: 10.4167 pixels mm-1 | θmax = 30.5°, θmin = 2.2° |
ω and phi scans | h = −19→19 |
Absorption correction: multi-scan (SADABS; Krause et al., 2015) | k = −22→22 |
Tmin = 0.225, Tmax = 0.269 | l = −40→40 |
209417 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)] = 0.048 | Hydrogen site location: mixed |
wR(F2) = 0.116 | H atoms treated by a mixture of independent and constrained refinement |
S = 1.14 | w = 1/[σ2(Fo2) + (0.0312P)2 + 11.504P] where P = (Fo2 + 2Fc2)/3 |
35615 reflections | (Δ/σ)max = 0.001 |
2107 parameters | Δρmax = 1.32 e Å−3 |
2161 restraints | Δρmin = −1.09 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. A section of the main molecule is disordered induced by presence or absence of an aluminum coordinated pyridine ligand. In the absence of the pyridine moiety a salicylate ligand swings into the space otherwise occupied by the pyridine, and the phenol oxygen atom coordinates to the aluminum (Al6). The movement of the salicylate ligand induces shifts to the Dy ion, to the aluminum ion the other two oxygen atoms are coordinated to (Al4) and one of the other salicylate ligands coordinated to Al4. The substantial movement of the first salicylate ligand induces a shift of the solvate pyridine its phenol oxygen is hydrogen bonded to. Another solvate pyridine molecule (adjacent to the second disordered salicylate ligand) was included in the disorder. The two Dy ions were constrained to have identical ADPs. Equivalent sections of the two disordered moieties were restrained to have similar geometries. The minor solvate pyridine ring was constrained to resemble an ideal hexagon with C-C distances of 1.39 Angstrom. The major moiety solvate pyridine ring was refined as additionally disordered. The nitrogen atoms of these two moieties were constrained to share position and ADP. Its two moieties and the other disordered pyridyl ring were restrained to have similar geometries as another not disordered pyridine ring. Uij components of ADPs for disordered atoms closer to each other than 2.0 Angstrom were restrained to be similar. Subject to these conditions the occupancy ratio refined to 0.8909 (13) to 0.1091 (13). The occupancy rates for the additionally split ring are 0.539 (3) and 0.352 (3). Two other solvate pyridyl rings are independently disordered with a shared occupancy ratio (N14, N17 vs N22, N24). The disordered moieties were restrained to have similar geometries as another not disordered pyridine ring. Uij components of ADPs for disordered atoms closer to each other than 2.0 Angstrom were restrained to be similar. Subject to these conditions the occupancy ratio for the one disordered in a general position refined to 0.509 (8) to 0.491 (8). Another solvate pyridyl ring is 1:1 disordered around an inversion center. The disordered moieties were restrained to have similar geometries as another not disordered pyridine ring. Uij components of ADPs for disordered atoms closer to each other than 2.0 Angstrom were restrained to be similar. Subject to these conditions the occupancy rate refined to two times 0.429 (4). Water H atom positions and some amine H atom positions were refined and O-H and selected N-H distances were restrained to 0.84 (2) and 0.88 (2) Angstrom, respectively. Some water, amine and phenol H atom positions were further restrained based on hydrogen bonding considerations (phenol H atoms were placed in calculated positions, but were allowed to rotate around the C-O axis). |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Al1 | −0.03575 (6) | 0.87433 (5) | 0.12685 (3) | 0.01965 (14) | |
Al2 | −0.32053 (6) | 0.93311 (5) | 0.23690 (3) | 0.02397 (15) | |
Al3 | −0.12509 (6) | 1.10409 (5) | 0.25810 (3) | 0.02347 (15) | |
Al5 | −0.14505 (8) | 0.75818 (6) | 0.36629 (3) | 0.03108 (19) | |
Al6 | −0.05267 (7) | 0.61929 (5) | 0.23474 (3) | 0.02360 (15) | |
O1 | −0.12047 (14) | 0.91471 (12) | 0.18165 (6) | 0.0213 (3) | |
O2 | −0.16407 (14) | 0.88908 (13) | 0.10334 (6) | 0.0244 (4) | |
O3 | −0.40734 (16) | 0.89651 (14) | 0.20674 (7) | 0.0308 (4) | |
O4 | −0.22283 (15) | 0.97062 (11) | 0.26338 (6) | 0.0230 (4) | |
O5 | −0.37951 (14) | 1.05623 (12) | 0.21895 (7) | 0.0264 (4) | |
O7 | 0.08325 (15) | 0.84877 (12) | 0.20950 (6) | 0.0235 (4) | |
O8 | 0.20693 (15) | 0.93126 (13) | 0.17978 (7) | 0.0271 (4) | |
O9 | −0.03543 (14) | 0.98456 (12) | 0.09054 (6) | 0.0220 (3) | |
Dy1 | −0.06406 (3) | 0.85152 (2) | 0.25896 (2) | 0.01896 (5) | 0.8909 (13) |
Al4 | 0.17617 (9) | 0.88390 (7) | 0.24152 (4) | 0.0194 (2) | 0.8909 (13) |
O10 | 0.11224 (18) | 0.82265 (14) | 0.29460 (8) | 0.0237 (4) | 0.8909 (13) |
N4 | 0.1743 (2) | 0.73691 (16) | 0.30418 (9) | 0.0272 (5) | 0.8909 (13) |
H4N | 0.155528 | 0.698368 | 0.326012 | 0.033* | 0.8909 (13) |
O11 | 0.28111 (17) | 0.77344 (14) | 0.24617 (8) | 0.0240 (4) | 0.8909 (13) |
C22 | 0.2627 (2) | 0.71501 (19) | 0.27934 (11) | 0.0246 (5) | 0.8909 (13) |
C23 | 0.3418 (3) | 0.6297 (2) | 0.29142 (12) | 0.0319 (7) | 0.8909 (13) |
C24 | 0.4349 (3) | 0.6135 (2) | 0.26406 (15) | 0.0405 (8) | 0.8909 (13) |
H24 | 0.443194 | 0.655392 | 0.237361 | 0.049* | 0.8909 (13) |
C25 | 0.5159 (3) | 0.5370 (3) | 0.27525 (19) | 0.0536 (11) | 0.8909 (13) |
H25 | 0.579025 | 0.526425 | 0.256472 | 0.064* | 0.8909 (13) |
C26 | 0.5028 (4) | 0.4765 (3) | 0.3142 (2) | 0.0635 (13) | 0.8909 (13) |
H26 | 0.558116 | 0.424587 | 0.322315 | 0.076* | 0.8909 (13) |
C27 | 0.4119 (4) | 0.4899 (3) | 0.34124 (18) | 0.0579 (12) | 0.8909 (13) |
H27 | 0.404578 | 0.447005 | 0.367583 | 0.069* | 0.8909 (13) |
C28 | 0.3295 (3) | 0.5666 (2) | 0.33033 (14) | 0.0436 (9) | 0.8909 (13) |
O12 | 0.2379 (3) | 0.58357 (19) | 0.35585 (11) | 0.0565 (8) | 0.8909 (13) |
H12O | 0.239906 | 0.542222 | 0.378443 | 0.085* | 0.8909 (13) |
O25 | −0.0351 (2) | 0.98802 (17) | 0.26394 (12) | 0.0220 (6) | 0.8909 (13) |
N9 | 0.0679 (2) | 0.99014 (18) | 0.25926 (10) | 0.0221 (5) | 0.8909 (13) |
O26 | −0.0091 (3) | 1.13528 (17) | 0.26573 (14) | 0.0289 (7) | 0.8909 (13) |
C57 | 0.0736 (3) | 1.0690 (2) | 0.26153 (12) | 0.0248 (6) | 0.8909 (13) |
C58 | 0.1753 (2) | 1.0822 (2) | 0.25957 (12) | 0.0265 (6) | 0.8909 (13) |
C59 | 0.1799 (3) | 1.1691 (2) | 0.25638 (14) | 0.0363 (7) | 0.8909 (13) |
H59 | 0.118013 | 1.217033 | 0.254807 | 0.044* | 0.8909 (13) |
C60 | 0.2725 (3) | 1.1860 (3) | 0.25549 (16) | 0.0428 (8) | 0.8909 (13) |
H60 | 0.274637 | 1.244925 | 0.253772 | 0.051* | 0.8909 (13) |
C61 | 0.3628 (3) | 1.1156 (3) | 0.25716 (16) | 0.0414 (8) | 0.8909 (13) |
H61 | 0.427074 | 1.126832 | 0.255943 | 0.050* | 0.8909 (13) |
C62 | 0.3606 (3) | 1.0291 (3) | 0.26056 (13) | 0.0325 (7) | 0.8909 (13) |
H62 | 0.423184 | 0.981903 | 0.261736 | 0.039* | 0.8909 (13) |
C63 | 0.2671 (2) | 1.0112 (2) | 0.26228 (11) | 0.0258 (6) | 0.8909 (13) |
O27 | 0.26772 (17) | 0.92654 (16) | 0.26688 (8) | 0.0246 (4) | 0.8909 (13) |
N11 | 0.1047 (2) | 0.55147 (18) | 0.24520 (11) | 0.0267 (5) | 0.8909 (13) |
C69 | 0.1312 (3) | 0.4816 (2) | 0.27959 (13) | 0.0367 (7) | 0.8909 (13) |
H69 | 0.079212 | 0.470386 | 0.302327 | 0.044* | 0.8909 (13) |
C70 | 0.2301 (3) | 0.4253 (3) | 0.28352 (15) | 0.0446 (9) | 0.8909 (13) |
H70 | 0.245748 | 0.377276 | 0.308779 | 0.054* | 0.8909 (13) |
C71 | 0.3056 (3) | 0.4398 (3) | 0.25037 (16) | 0.0449 (9) | 0.8909 (13) |
H71 | 0.373893 | 0.400809 | 0.251547 | 0.054* | 0.8909 (13) |
C72 | 0.2803 (3) | 0.5118 (3) | 0.21554 (15) | 0.0468 (9) | 0.8909 (13) |
H72 | 0.331147 | 0.523686 | 0.192341 | 0.056* | 0.8909 (13) |
C73 | 0.1798 (3) | 0.5669 (3) | 0.21446 (14) | 0.0374 (7) | 0.8909 (13) |
H73 | 0.163671 | 0.617793 | 0.190905 | 0.045* | 0.8909 (13) |
Dy1B | −0.08916 (18) | 0.84865 (15) | 0.26279 (8) | 0.01896 (5) | 0.1091 (13) |
Al4B | 0.1627 (7) | 0.8583 (6) | 0.2480 (4) | 0.0226 (16) | 0.1091 (13) |
O10B | 0.0932 (10) | 0.7949 (9) | 0.2969 (6) | 0.026 (3) | 0.1091 (13) |
N4B | 0.1299 (13) | 0.7060 (10) | 0.2908 (7) | 0.026 (2) | 0.1091 (13) |
H4B | 0.11 (2) | 0.661 (11) | 0.298 (3) | 0.032* | 0.1091 (13) |
O11B | 0.2563 (12) | 0.7426 (9) | 0.2460 (6) | 0.024 (2) | 0.1091 (13) |
C22B | 0.2098 (15) | 0.6838 (10) | 0.2598 (8) | 0.026 (2) | 0.1091 (13) |
C23B | 0.2444 (15) | 0.5941 (12) | 0.2464 (10) | 0.036 (3) | 0.1091 (13) |
C24B | 0.3479 (16) | 0.5654 (15) | 0.2298 (12) | 0.042 (4) | 0.1091 (13) |
H24B | 0.387886 | 0.604955 | 0.225820 | 0.050* | 0.1091 (13) |
C25B | 0.3925 (17) | 0.4796 (16) | 0.2190 (12) | 0.045 (3) | 0.1091 (13) |
H25B | 0.465039 | 0.454383 | 0.215597 | 0.054* | 0.1091 (13) |
C26B | 0.3265 (16) | 0.4328 (18) | 0.2134 (12) | 0.045 (3) | 0.1091 (13) |
H26B | 0.353478 | 0.381531 | 0.197853 | 0.054* | 0.1091 (13) |
C27B | 0.2263 (14) | 0.4554 (14) | 0.2285 (9) | 0.029 (2) | 0.1091 (13) |
H27B | 0.185655 | 0.417827 | 0.227067 | 0.035* | 0.1091 (13) |
C28B | 0.1834 (15) | 0.5382 (14) | 0.2468 (11) | 0.037 (2) | 0.1091 (13) |
O12B | 0.0860 (14) | 0.5671 (14) | 0.2643 (8) | 0.033 (3) | 0.1091 (13) |
H12P | 0.080152 | 0.540460 | 0.292030 | 0.049* | 0.1091 (13) |
O25B | −0.0424 (15) | 0.9735 (12) | 0.2722 (12) | 0.023 (3) | 0.1091 (13) |
N9B | 0.0633 (12) | 0.9664 (10) | 0.2682 (10) | 0.021 (2) | 0.1091 (13) |
O26B | −0.0021 (19) | 1.1137 (13) | 0.2725 (13) | 0.024 (3) | 0.1091 (13) |
C57B | 0.0758 (14) | 1.0425 (13) | 0.2695 (13) | 0.025 (3) | 0.1091 (13) |
C58B | 0.1819 (13) | 1.0484 (13) | 0.2688 (11) | 0.026 (2) | 0.1091 (13) |
C59B | 0.1939 (17) | 1.1312 (15) | 0.2672 (12) | 0.034 (3) | 0.1091 (13) |
H59B | 0.134387 | 1.181389 | 0.265900 | 0.040* | 0.1091 (13) |
C60B | 0.2901 (17) | 1.1437 (16) | 0.2673 (13) | 0.038 (3) | 0.1091 (13) |
H60B | 0.298511 | 1.199831 | 0.268121 | 0.045* | 0.1091 (13) |
C61B | 0.3720 (17) | 1.0674 (16) | 0.2661 (12) | 0.035 (3) | 0.1091 (13) |
H61B | 0.439146 | 1.073390 | 0.263115 | 0.041* | 0.1091 (13) |
C62B | 0.3644 (15) | 0.9839 (16) | 0.2687 (10) | 0.030 (3) | 0.1091 (13) |
H62B | 0.424563 | 0.934309 | 0.269244 | 0.036* | 0.1091 (13) |
C63B | 0.2674 (14) | 0.9721 (13) | 0.2707 (10) | 0.024 (2) | 0.1091 (13) |
O27B | 0.2613 (12) | 0.8899 (11) | 0.2744 (7) | 0.024 (2) | 0.1091 (13) |
O13 | −0.10422 (18) | 0.86287 (13) | 0.34692 (7) | 0.0332 (5) | |
O14 | −0.0310 (2) | 0.72887 (15) | 0.40760 (7) | 0.0387 (5) | |
O15 | 0.0998 (4) | 0.9286 (3) | 0.40707 (14) | 0.0952 (14) | |
H15 | 0.120870 | 0.966676 | 0.416271 | 0.143* | |
O16 | −0.23392 (16) | 0.82229 (13) | 0.26932 (6) | 0.0260 (4) | |
O17 | −0.40045 (16) | 0.92895 (14) | 0.29474 (7) | 0.0295 (4) | |
O18 | −0.2353 (2) | 0.79038 (15) | 0.41609 (7) | 0.0425 (6) | |
O19 | −0.05625 (16) | 0.71810 (12) | 0.31273 (7) | 0.0272 (4) | |
O20 | −0.15369 (19) | 0.64342 (14) | 0.37500 (7) | 0.0347 (5) | |
O21 | −0.07903 (17) | 0.51449 (13) | 0.25066 (7) | 0.0302 (4) | |
O22 | −0.03514 (16) | 0.73167 (12) | 0.21481 (6) | 0.0264 (4) | |
O23 | −0.02519 (16) | 0.60680 (12) | 0.17083 (7) | 0.0273 (4) | |
O24 | 0.04193 (15) | 0.81789 (12) | 0.07843 (6) | 0.0232 (4) | |
O28 | −0.09153 (16) | 1.10779 (13) | 0.18742 (7) | 0.0276 (4) | |
H28A | −0.067 (3) | 1.147 (2) | 0.1732 (13) | 0.041* | |
H28B | −0.070 (3) | 1.0608 (17) | 0.1763 (13) | 0.041* | |
O29 | −0.20208 (17) | 0.67514 (15) | 0.22742 (8) | 0.0333 (4) | |
H29A | −0.222 (3) | 0.7282 (16) | 0.2367 (14) | 0.050* | |
H29B | −0.242 (3) | 0.677 (3) | 0.2031 (11) | 0.050* | |
O30 | 0.4117 (6) | 0.4703 (6) | 0.0116 (3) | 0.172 (3) | |
H30A | 0.424 (8) | 0.479 (4) | 0.039 (2) | 0.259* | |
H30B | 0.399 (11) | 0.420 (5) | 0.021 (4) | 0.259* | |
N1 | −0.22343 (17) | 0.91486 (14) | 0.17907 (8) | 0.0230 (4) | |
N2 | −0.23575 (17) | 1.06082 (14) | 0.24987 (8) | 0.0228 (4) | |
N3 | 0.07267 (17) | 0.89051 (14) | 0.16197 (7) | 0.0210 (4) | |
N5 | −0.0277 (2) | 0.86239 (18) | 0.37434 (9) | 0.0372 (6) | |
H5N | −0.004792 | 0.908330 | 0.371968 | 0.045* | |
N6 | −0.2581 (2) | 0.81811 (16) | 0.32019 (8) | 0.0288 (5) | |
N7 | −0.0751 (2) | 0.64288 (14) | 0.30061 (8) | 0.0269 (5) | |
N8 | −0.02010 (18) | 0.74862 (14) | 0.16399 (7) | 0.0227 (4) | |
C1 | −0.2386 (2) | 0.90271 (17) | 0.13596 (9) | 0.0237 (5) | |
C2 | −0.3413 (2) | 0.90484 (19) | 0.12457 (10) | 0.0264 (5) | |
C3 | −0.3598 (2) | 0.9086 (2) | 0.07619 (10) | 0.0330 (6) | |
H3 | −0.307804 | 0.914234 | 0.052049 | 0.040* | |
C4 | −0.4521 (3) | 0.9041 (2) | 0.06309 (12) | 0.0406 (7) | |
H4 | −0.464070 | 0.907265 | 0.030289 | 0.049* | |
C5 | −0.5267 (3) | 0.8949 (2) | 0.09876 (13) | 0.0410 (7) | |
H5 | −0.589470 | 0.889764 | 0.090189 | 0.049* | |
C6 | −0.5118 (2) | 0.8931 (2) | 0.14669 (12) | 0.0372 (7) | |
H6 | −0.564774 | 0.887660 | 0.170348 | 0.045* | |
C7 | −0.4193 (2) | 0.89909 (19) | 0.16063 (10) | 0.0289 (5) | |
C8 | −0.3208 (2) | 1.10073 (17) | 0.22730 (9) | 0.0243 (5) | 0.8909 (13) |
C9 | −0.3496 (8) | 1.1973 (3) | 0.2128 (5) | 0.0271 (11) | 0.8909 (13) |
C10 | −0.4397 (3) | 1.2377 (3) | 0.18800 (14) | 0.0331 (10) | 0.8909 (13) |
H10 | −0.477679 | 1.202138 | 0.180190 | 0.040* | 0.8909 (13) |
C11 | −0.4745 (3) | 1.3289 (3) | 0.17454 (15) | 0.0382 (8) | 0.8909 (13) |
H11 | −0.535445 | 1.355499 | 0.157664 | 0.046* | 0.8909 (13) |
C12 | −0.4183 (3) | 1.3802 (2) | 0.18629 (15) | 0.0388 (8) | 0.8909 (13) |
H12 | −0.440925 | 1.442429 | 0.177117 | 0.047* | 0.8909 (13) |
C13 | −0.3300 (3) | 1.3420 (2) | 0.21116 (14) | 0.0342 (8) | 0.8909 (13) |
H13 | −0.293588 | 1.378667 | 0.219165 | 0.041* | 0.8909 (13) |
C14 | −0.2927 (3) | 1.2497 (2) | 0.22494 (13) | 0.0282 (9) | 0.8909 (13) |
O6 | −0.20658 (16) | 1.21751 (12) | 0.24873 (7) | 0.0288 (4) | 0.8909 (13) |
C8B | −0.3208 (2) | 1.10073 (17) | 0.22730 (9) | 0.0243 (5) | 0.1091 (13) |
C9B | −0.345 (7) | 1.197 (2) | 0.210 (5) | 0.028 (3) | 0.1091 (13) |
C10B | −0.424 (3) | 1.2359 (17) | 0.1786 (14) | 0.032 (3) | 0.1091 (13) |
H10B | −0.463004 | 1.201005 | 0.170435 | 0.038* | 0.1091 (13) |
C11B | −0.447 (2) | 1.3246 (17) | 0.1586 (12) | 0.037 (3) | 0.1091 (13) |
H11B | −0.505495 | 1.351685 | 0.139827 | 0.044* | 0.1091 (13) |
C12B | −0.384 (2) | 1.3724 (16) | 0.1667 (11) | 0.037 (3) | 0.1091 (13) |
H12B | −0.396658 | 1.431658 | 0.151414 | 0.045* | 0.1091 (13) |
C13B | −0.303 (2) | 1.3358 (15) | 0.1964 (11) | 0.033 (3) | 0.1091 (13) |
H13B | −0.262675 | 1.370822 | 0.202684 | 0.039* | 0.1091 (13) |
C14B | −0.280 (3) | 1.2465 (17) | 0.2175 (15) | 0.030 (3) | 0.1091 (13) |
O6B | −0.20658 (16) | 1.21751 (12) | 0.24873 (7) | 0.0288 (4) | 0.1091 (13) |
C15 | 0.1394 (2) | 0.93432 (17) | 0.15006 (9) | 0.0225 (5) | |
C16 | 0.1344 (2) | 0.98972 (17) | 0.10306 (9) | 0.0230 (5) | |
C17 | 0.2144 (2) | 1.0254 (2) | 0.08735 (10) | 0.0293 (5) | |
H17 | 0.270814 | 1.012746 | 0.106961 | 0.035* | |
C18 | 0.2132 (2) | 1.0790 (2) | 0.04367 (10) | 0.0324 (6) | |
H18 | 0.268152 | 1.102917 | 0.033320 | 0.039* | |
C19 | 0.1304 (2) | 1.09728 (19) | 0.01524 (10) | 0.0287 (5) | |
H19 | 0.129500 | 1.132995 | −0.015057 | 0.034* | |
C20 | 0.0489 (2) | 1.06384 (17) | 0.03067 (9) | 0.0241 (5) | |
H20 | −0.006968 | 1.077114 | 0.010661 | 0.029* | |
C21 | 0.0474 (2) | 1.01085 (16) | 0.07520 (9) | 0.0211 (4) | |
C29 | 0.0103 (3) | 0.7906 (2) | 0.40431 (10) | 0.0377 (7) | |
C30 | 0.0998 (3) | 0.7804 (3) | 0.43219 (12) | 0.0470 (9) | |
C31 | 0.1446 (3) | 0.6987 (3) | 0.45789 (16) | 0.0585 (11) | |
H31 | 0.116420 | 0.651827 | 0.457610 | 0.070* | |
C32 | 0.2293 (4) | 0.6838 (4) | 0.48396 (19) | 0.0755 (15) | |
H32 | 0.258194 | 0.627700 | 0.502147 | 0.091* | |
C33 | 0.2718 (4) | 0.7511 (4) | 0.48339 (18) | 0.0757 (16) | |
H33 | 0.330848 | 0.740793 | 0.500934 | 0.091* | |
C34 | 0.2302 (4) | 0.8321 (4) | 0.45797 (16) | 0.0714 (14) | |
H34 | 0.260274 | 0.877836 | 0.458010 | 0.086* | |
C35 | 0.1439 (4) | 0.8485 (3) | 0.43194 (14) | 0.0601 (11) | |
C36 | −0.3472 (2) | 0.87714 (19) | 0.32892 (10) | 0.0298 (6) | |
C37 | −0.3902 (3) | 0.8842 (2) | 0.37895 (11) | 0.0365 (7) | |
C38 | −0.4914 (3) | 0.9381 (3) | 0.38536 (13) | 0.0473 (8) | |
H38 | −0.528632 | 0.968986 | 0.358069 | 0.057* | |
C39 | −0.5383 (4) | 0.9472 (3) | 0.43092 (15) | 0.0623 (12) | |
H39 | −0.607284 | 0.983744 | 0.434899 | 0.075* | |
C40 | −0.4835 (4) | 0.9025 (3) | 0.47025 (15) | 0.0709 (14) | |
H40 | −0.515223 | 0.908129 | 0.501557 | 0.085* | |
C41 | −0.3836 (4) | 0.8499 (3) | 0.46479 (13) | 0.0609 (12) | |
H41 | −0.347589 | 0.819759 | 0.492551 | 0.073* | |
C42 | −0.3328 (3) | 0.8394 (2) | 0.41898 (11) | 0.0414 (8) | |
C43 | −0.1246 (2) | 0.60731 (18) | 0.33593 (10) | 0.0295 (6) | |
C44 | −0.1489 (2) | 0.52571 (19) | 0.33205 (10) | 0.0314 (6) | |
C45 | −0.1964 (3) | 0.4871 (2) | 0.37241 (12) | 0.0418 (8) | |
H45 | −0.211280 | 0.514128 | 0.400870 | 0.050* | |
C46 | −0.2220 (3) | 0.4108 (2) | 0.37158 (14) | 0.0507 (9) | |
H46 | −0.252996 | 0.385131 | 0.399314 | 0.061* | |
C47 | −0.2017 (3) | 0.3721 (2) | 0.32973 (14) | 0.0461 (8) | |
H47 | −0.220708 | 0.320520 | 0.328653 | 0.055* | |
C48 | −0.1544 (3) | 0.4077 (2) | 0.28975 (12) | 0.0354 (6) | |
H48 | −0.140322 | 0.379598 | 0.261671 | 0.042* | |
C49 | −0.1264 (2) | 0.48500 (18) | 0.28958 (10) | 0.0297 (6) | |
C50 | −0.0139 (2) | 0.67809 (17) | 0.14478 (9) | 0.0224 (5) | |
C51 | 0.0126 (2) | 0.67607 (18) | 0.09317 (9) | 0.0256 (5) | |
C52 | 0.0151 (3) | 0.6000 (2) | 0.07450 (12) | 0.0421 (8) | |
H52 | −0.010704 | 0.556783 | 0.093941 | 0.051* | |
C53 | 0.0544 (4) | 0.5863 (2) | 0.02832 (12) | 0.0525 (10) | |
H53 | 0.055901 | 0.534276 | 0.016151 | 0.063* | |
C54 | 0.0916 (3) | 0.6500 (2) | 0.00019 (11) | 0.0412 (8) | |
H54 | 0.121214 | 0.640569 | −0.031122 | 0.049* | |
C55 | 0.0859 (2) | 0.72695 (19) | 0.01732 (10) | 0.0300 (6) | |
H55 | 0.110325 | 0.770332 | −0.002853 | 0.036* | |
C56 | 0.0449 (2) | 0.74309 (17) | 0.06386 (9) | 0.0230 (5) | |
N10 | −0.1602 (2) | 1.09471 (17) | 0.33315 (9) | 0.0379 (6) | |
C64 | −0.1216 (4) | 1.1366 (3) | 0.36016 (14) | 0.0545 (10) | |
H64 | −0.075731 | 1.167981 | 0.345401 | 0.065* | |
C65 | −0.1467 (5) | 1.1356 (4) | 0.40926 (16) | 0.0823 (18) | |
H65 | −0.119752 | 1.167107 | 0.427457 | 0.099* | |
C66 | −0.2107 (7) | 1.0885 (4) | 0.43088 (15) | 0.106 (3) | |
H66 | −0.227154 | 1.086015 | 0.464437 | 0.127* | |
C67 | −0.2507 (6) | 1.0452 (3) | 0.40411 (15) | 0.091 (2) | |
H67 | −0.295694 | 1.012661 | 0.418483 | 0.109* | |
C68 | −0.2238 (4) | 1.0501 (2) | 0.35516 (12) | 0.0548 (11) | |
H68 | −0.251967 | 1.020351 | 0.336380 | 0.066* | |
N12 | −0.2035 (2) | 1.1056 (2) | 0.06021 (11) | 0.0452 (7) | |
H12A | −0.156488 | 1.055423 | 0.069355 | 0.054* | |
C74 | −0.2336 (3) | 1.1667 (3) | 0.08923 (14) | 0.0569 (11) | |
H74 | −0.206445 | 1.154671 | 0.120012 | 0.068* | |
C75 | −0.3029 (3) | 1.2464 (3) | 0.07556 (17) | 0.0593 (11) | |
H75 | −0.322806 | 1.290643 | 0.096218 | 0.071* | |
C76 | −0.3439 (3) | 1.2623 (3) | 0.03143 (17) | 0.0612 (12) | |
H76 | −0.392308 | 1.317615 | 0.021200 | 0.073* | |
C77 | −0.3136 (3) | 1.1964 (3) | 0.00215 (15) | 0.0616 (12) | |
H77 | −0.342125 | 1.205785 | −0.028164 | 0.074* | |
C78 | −0.2425 (3) | 1.1180 (3) | 0.01721 (16) | 0.0519 (9) | |
H78 | −0.220822 | 1.072499 | −0.002652 | 0.062* | |
N13 | −0.0132 (2) | 1.23443 (18) | 0.14860 (10) | 0.0380 (6) | |
C79 | −0.0246 (3) | 1.2955 (2) | 0.17715 (13) | 0.0433 (8) | |
H79 | −0.062509 | 1.290737 | 0.207003 | 0.052* | |
C80 | 0.0156 (3) | 1.3648 (2) | 0.16578 (15) | 0.0498 (9) | |
H80 | 0.006224 | 1.406935 | 0.187134 | 0.060* | |
C81 | 0.0693 (4) | 1.3711 (3) | 0.12281 (18) | 0.0635 (12) | |
H81 | 0.099415 | 1.417440 | 0.113916 | 0.076* | |
C82 | 0.0799 (4) | 1.3095 (3) | 0.09202 (17) | 0.0673 (13) | |
H82 | 0.115892 | 1.313795 | 0.061594 | 0.081* | |
C83 | 0.0372 (3) | 1.2423 (3) | 0.10656 (13) | 0.0477 (8) | |
H83 | 0.044095 | 1.199916 | 0.085629 | 0.057* | |
N14 | 0.148 (2) | 1.0717 (12) | 0.4240 (6) | 0.081 (2) | 0.509 (8) |
C84 | 0.134 (2) | 1.1063 (13) | 0.4653 (6) | 0.084 (3) | 0.509 (8) |
H84 | 0.134387 | 1.069012 | 0.495000 | 0.101* | 0.509 (8) |
C85 | 0.1193 (13) | 1.1941 (10) | 0.4651 (4) | 0.093 (3) | 0.509 (8) |
H85 | 0.112993 | 1.216830 | 0.494624 | 0.111* | 0.509 (8) |
C86 | 0.1136 (14) | 1.2493 (9) | 0.4233 (4) | 0.105 (3) | 0.509 (8) |
H86 | 0.104635 | 1.310193 | 0.423685 | 0.126* | 0.509 (8) |
C87 | 0.1207 (13) | 1.2179 (9) | 0.3801 (4) | 0.102 (3) | 0.509 (8) |
H87 | 0.110672 | 1.255644 | 0.350347 | 0.122* | 0.509 (8) |
C88 | 0.1436 (13) | 1.1276 (9) | 0.3837 (5) | 0.092 (3) | 0.509 (8) |
H88 | 0.157339 | 1.102906 | 0.354525 | 0.111* | 0.509 (8) |
N22 | 0.138 (2) | 1.0610 (14) | 0.4291 (7) | 0.087 (3) | 0.491 (8) |
C124 | 0.130 (3) | 1.0922 (14) | 0.4709 (7) | 0.086 (3) | 0.491 (8) |
H124 | 0.099501 | 1.064343 | 0.498088 | 0.104* | 0.491 (8) |
C125 | 0.1621 (12) | 1.1613 (10) | 0.4767 (4) | 0.089 (2) | 0.491 (8) |
H125 | 0.160193 | 1.178437 | 0.507432 | 0.107* | 0.491 (8) |
C126 | 0.1976 (14) | 1.2053 (10) | 0.4363 (4) | 0.104 (3) | 0.491 (8) |
H126 | 0.222465 | 1.253132 | 0.438819 | 0.125* | 0.491 (8) |
C127 | 0.1972 (14) | 1.1797 (10) | 0.3915 (4) | 0.101 (3) | 0.491 (8) |
H127 | 0.208933 | 1.215423 | 0.362562 | 0.121* | 0.491 (8) |
C128 | 0.1792 (14) | 1.1015 (10) | 0.3911 (6) | 0.098 (3) | 0.491 (8) |
H128 | 0.196817 | 1.074553 | 0.362584 | 0.117* | 0.491 (8) |
N15 | 0.1864 (4) | 0.4704 (3) | 0.42276 (15) | 0.0635 (10) | 0.539 (3) |
C89 | 0.2339 (10) | 0.4308 (9) | 0.4621 (4) | 0.065 (2) | 0.539 (3) |
H89 | 0.301090 | 0.434758 | 0.463689 | 0.078* | 0.539 (3) |
C90 | 0.1974 (9) | 0.3850 (14) | 0.5004 (5) | 0.073 (2) | 0.539 (3) |
H90 | 0.236658 | 0.357211 | 0.527562 | 0.088* | 0.539 (3) |
C91 | 0.0976 (9) | 0.3814 (7) | 0.4973 (4) | 0.083 (2) | 0.539 (3) |
H91 | 0.066370 | 0.351060 | 0.523027 | 0.100* | 0.539 (3) |
C92 | 0.0437 (9) | 0.4231 (8) | 0.4558 (4) | 0.088 (2) | 0.539 (3) |
H92 | −0.022847 | 0.419205 | 0.452479 | 0.106* | 0.539 (3) |
C93 | 0.0894 (8) | 0.4689 (7) | 0.4209 (4) | 0.082 (2) | 0.539 (3) |
H93 | 0.051428 | 0.501162 | 0.394027 | 0.098* | 0.539 (3) |
N23 | 0.1864 (4) | 0.4704 (3) | 0.42276 (15) | 0.0635 (10) | 0.352 (3) |
C129 | 0.2305 (14) | 0.4160 (14) | 0.4603 (6) | 0.064 (3) | 0.352 (3) |
H129 | 0.303354 | 0.392653 | 0.458314 | 0.077* | 0.352 (3) |
C130 | 0.1800 (13) | 0.391 (2) | 0.5013 (8) | 0.070 (2) | 0.352 (3) |
H130 | 0.215557 | 0.350329 | 0.526724 | 0.084* | 0.352 (3) |
C131 | 0.0750 (12) | 0.4272 (12) | 0.5043 (5) | 0.085 (3) | 0.352 (3) |
H131 | 0.036619 | 0.416741 | 0.533343 | 0.101* | 0.352 (3) |
C132 | 0.0251 (11) | 0.4796 (12) | 0.4642 (5) | 0.085 (3) | 0.352 (3) |
H132 | −0.047819 | 0.500315 | 0.464351 | 0.101* | 0.352 (3) |
C133 | 0.0842 (9) | 0.5003 (10) | 0.4248 (6) | 0.073 (2) | 0.352 (3) |
H133 | 0.050898 | 0.537454 | 0.397823 | 0.088* | 0.352 (3) |
N25 | 0.095 (3) | 0.435 (2) | 0.3624 (8) | 0.086 (5) | 0.1091 (13) |
C139 | 0.158 (2) | 0.449 (2) | 0.3934 (11) | 0.077 (3) | 0.1091 (13) |
H139 | 0.203043 | 0.483897 | 0.381725 | 0.092* | 0.1091 (13) |
C140 | 0.157 (3) | 0.413 (2) | 0.4414 (10) | 0.076 (2) | 0.1091 (13) |
H140 | 0.199878 | 0.423186 | 0.462642 | 0.091* | 0.1091 (13) |
C141 | 0.091 (3) | 0.363 (2) | 0.4585 (8) | 0.083 (3) | 0.1091 (13) |
H141 | 0.090065 | 0.338254 | 0.491345 | 0.100* | 0.1091 (13) |
C142 | 0.028 (3) | 0.349 (2) | 0.4275 (12) | 0.090 (5) | 0.1091 (13) |
H142 | −0.016583 | 0.314033 | 0.439131 | 0.108* | 0.1091 (13) |
C143 | 0.030 (3) | 0.385 (2) | 0.3794 (11) | 0.092 (6) | 0.1091 (13) |
H143 | −0.013419 | 0.374743 | 0.358214 | 0.110* | 0.1091 (13) |
N16 | 0.4229 (2) | 0.80658 (19) | 0.30999 (10) | 0.0398 (6) | |
H16 | 0.377471 | 0.849042 | 0.292992 | 0.048* | |
C94 | 0.5182 (3) | 0.7726 (2) | 0.28991 (13) | 0.0420 (7) | |
H94 | 0.535523 | 0.794825 | 0.258004 | 0.050* | |
C95 | 0.5890 (3) | 0.7067 (3) | 0.31545 (15) | 0.0485 (8) | |
H95 | 0.655848 | 0.681599 | 0.301529 | 0.058* | |
C96 | 0.5622 (4) | 0.6766 (3) | 0.36225 (17) | 0.0687 (14) | |
H96 | 0.611344 | 0.631296 | 0.380823 | 0.082* | |
C97 | 0.4645 (4) | 0.7123 (4) | 0.38184 (17) | 0.0766 (16) | |
H97 | 0.445461 | 0.691695 | 0.413778 | 0.092* | |
C98 | 0.3956 (3) | 0.7779 (3) | 0.35459 (14) | 0.0548 (10) | |
H98 | 0.327894 | 0.803064 | 0.367544 | 0.066* | |
N17 | 0.4686 (9) | 1.2708 (9) | 0.4142 (5) | 0.080 (3) | 0.509 (8) |
C99 | 0.5553 (14) | 1.2683 (16) | 0.3892 (6) | 0.070 (2) | 0.509 (8) |
H99 | 0.600624 | 1.294737 | 0.399730 | 0.084* | 0.509 (8) |
C100 | 0.5825 (13) | 1.2285 (11) | 0.3482 (5) | 0.076 (3) | 0.509 (8) |
H100 | 0.644058 | 1.229940 | 0.329788 | 0.091* | 0.509 (8) |
C101 | 0.5202 (12) | 1.1877 (10) | 0.3348 (5) | 0.077 (3) | 0.509 (8) |
H101 | 0.542564 | 1.150437 | 0.310487 | 0.092* | 0.509 (8) |
C102 | 0.4210 (10) | 1.2012 (10) | 0.3577 (5) | 0.082 (3) | 0.509 (8) |
H102 | 0.368992 | 1.186348 | 0.344326 | 0.098* | 0.509 (8) |
C103 | 0.4024 (10) | 1.2363 (9) | 0.3998 (4) | 0.077 (3) | 0.509 (8) |
H103 | 0.341343 | 1.236153 | 0.418990 | 0.093* | 0.509 (8) |
N24 | 0.5057 (10) | 1.2543 (10) | 0.4177 (5) | 0.080 (2) | 0.491 (8) |
C134 | 0.5745 (16) | 1.2693 (17) | 0.3844 (6) | 0.069 (2) | 0.491 (8) |
H134 | 0.622138 | 1.296232 | 0.392124 | 0.083* | 0.491 (8) |
C135 | 0.5810 (14) | 1.2483 (11) | 0.3396 (5) | 0.073 (3) | 0.491 (8) |
H135 | 0.634010 | 1.258474 | 0.317239 | 0.088* | 0.491 (8) |
C136 | 0.5129 (13) | 1.2131 (10) | 0.3267 (5) | 0.072 (3) | 0.491 (8) |
H136 | 0.503829 | 1.212955 | 0.293845 | 0.086* | 0.491 (8) |
C137 | 0.4551 (11) | 1.1763 (10) | 0.3638 (5) | 0.082 (3) | 0.491 (8) |
H137 | 0.425441 | 1.132296 | 0.359418 | 0.098* | 0.491 (8) |
C138 | 0.4451 (12) | 1.2087 (10) | 0.4066 (5) | 0.084 (3) | 0.491 (8) |
H138 | 0.393075 | 1.198686 | 0.429702 | 0.101* | 0.491 (8) |
N18 | −0.2545 (3) | 0.6330 (2) | 0.14700 (13) | 0.0539 (8) | |
C104 | −0.2314 (4) | 0.5449 (3) | 0.15067 (18) | 0.0614 (11) | |
H104 | −0.215220 | 0.511332 | 0.181258 | 0.074* | |
C105 | −0.2296 (4) | 0.5003 (3) | 0.11344 (18) | 0.0653 (12) | |
H105 | −0.213921 | 0.437723 | 0.118445 | 0.078* | |
C106 | −0.2505 (4) | 0.5462 (3) | 0.06910 (18) | 0.0661 (13) | |
H106 | −0.249154 | 0.516737 | 0.042440 | 0.079* | |
C107 | −0.2744 (5) | 0.6392 (4) | 0.06374 (19) | 0.0862 (18) | |
H107 | −0.289999 | 0.674611 | 0.033560 | 0.103* | |
C108 | −0.2739 (5) | 0.6756 (3) | 0.1038 (2) | 0.0816 (17) | |
H108 | −0.289157 | 0.738086 | 0.100083 | 0.098* | |
N19 | 0.3811 (3) | 0.5770 (3) | 0.08504 (15) | 0.0661 (10) | |
C109 | 0.4599 (3) | 0.5957 (3) | 0.09723 (17) | 0.0642 (12) | |
H109 | 0.526337 | 0.560233 | 0.087589 | 0.077* | |
C110 | 0.4548 (4) | 0.6627 (4) | 0.12290 (18) | 0.0737 (14) | |
H110 | 0.515056 | 0.671696 | 0.132006 | 0.088* | |
C111 | 0.3531 (4) | 0.7188 (3) | 0.13536 (14) | 0.0553 (10) | |
H111 | 0.342740 | 0.767370 | 0.152405 | 0.066* | |
C112 | 0.2732 (3) | 0.6976 (3) | 0.12117 (15) | 0.0506 (9) | |
H112 | 0.204794 | 0.732656 | 0.128068 | 0.061* | |
C113 | 0.2898 (4) | 0.6268 (3) | 0.09716 (17) | 0.0599 (11) | |
H113 | 0.231711 | 0.613234 | 0.088889 | 0.072* | |
N20 | 0.3890 (5) | 0.2927 (5) | 0.0567 (2) | 0.1086 (19) | |
C114 | 0.4374 (6) | 0.2077 (7) | 0.0515 (3) | 0.115 (3) | |
H114 | 0.476408 | 0.194395 | 0.022431 | 0.138* | |
C115 | 0.4324 (6) | 0.1384 (6) | 0.0875 (4) | 0.117 (3) | |
H115 | 0.468351 | 0.078821 | 0.083334 | 0.140* | |
C116 | 0.3751 (6) | 0.1582 (5) | 0.1283 (3) | 0.099 (2) | |
H116 | 0.369261 | 0.112901 | 0.153580 | 0.118* | |
C117 | 0.3261 (6) | 0.2447 (7) | 0.1323 (3) | 0.117 (3) | |
H117 | 0.284153 | 0.260071 | 0.160412 | 0.141* | |
C118 | 0.3364 (6) | 0.3092 (6) | 0.0966 (3) | 0.107 (2) | |
H118 | 0.303567 | 0.369102 | 0.101102 | 0.128* | |
N21 | 0.448 (2) | 0.4470 (17) | 0.5236 (6) | 0.074 (4) | 0.429 (4) |
C119 | 0.491 (2) | 0.4440 (15) | 0.4770 (6) | 0.062 (3) | 0.429 (4) |
H119 | 0.484419 | 0.401249 | 0.458967 | 0.074* | 0.429 (4) |
C120 | 0.543 (2) | 0.5037 (15) | 0.4568 (6) | 0.057 (3) | 0.429 (4) |
H120 | 0.572384 | 0.501731 | 0.424925 | 0.068* | 0.429 (4) |
C121 | 0.552 (2) | 0.5663 (17) | 0.4832 (7) | 0.073 (5) | 0.429 (4) |
H121 | 0.587729 | 0.607135 | 0.469372 | 0.088* | 0.429 (4) |
C122 | 0.509 (2) | 0.5693 (18) | 0.5298 (7) | 0.082 (5) | 0.429 (4) |
H122 | 0.515110 | 0.612059 | 0.547861 | 0.099* | 0.429 (4) |
C123 | 0.457 (2) | 0.5096 (19) | 0.5500 (6) | 0.083 (5) | 0.429 (4) |
H123 | 0.427144 | 0.511577 | 0.581904 | 0.100* | 0.429 (4) |
U11 | U22 | U33 | U12 | U13 | U23 | |
Al1 | 0.0229 (4) | 0.0193 (3) | 0.0159 (3) | −0.0044 (3) | −0.0019 (3) | −0.0037 (3) |
Al2 | 0.0259 (4) | 0.0250 (4) | 0.0215 (4) | −0.0088 (3) | 0.0011 (3) | −0.0039 (3) |
Al3 | 0.0259 (4) | 0.0200 (3) | 0.0243 (4) | −0.0039 (3) | −0.0050 (3) | −0.0065 (3) |
Al5 | 0.0489 (5) | 0.0256 (4) | 0.0172 (4) | −0.0106 (4) | 0.0010 (3) | −0.0020 (3) |
Al6 | 0.0296 (4) | 0.0213 (3) | 0.0222 (4) | −0.0118 (3) | 0.0045 (3) | −0.0052 (3) |
O1 | 0.0225 (8) | 0.0222 (8) | 0.0178 (8) | −0.0043 (7) | −0.0017 (6) | −0.0037 (6) |
O2 | 0.0240 (9) | 0.0313 (9) | 0.0176 (8) | −0.0077 (7) | −0.0017 (7) | −0.0040 (7) |
O3 | 0.0319 (10) | 0.0410 (11) | 0.0251 (9) | −0.0193 (9) | 0.0022 (8) | −0.0060 (8) |
O4 | 0.0283 (9) | 0.0187 (8) | 0.0210 (8) | −0.0059 (7) | 0.0003 (7) | −0.0030 (6) |
O5 | 0.0224 (9) | 0.0253 (9) | 0.0314 (10) | −0.0074 (7) | −0.0015 (7) | −0.0034 (7) |
O7 | 0.0299 (9) | 0.0230 (8) | 0.0158 (8) | −0.0050 (7) | −0.0061 (7) | −0.0010 (6) |
O8 | 0.0271 (10) | 0.0310 (10) | 0.0233 (9) | −0.0073 (8) | −0.0083 (7) | −0.0030 (7) |
O9 | 0.0215 (8) | 0.0213 (8) | 0.0225 (8) | −0.0060 (7) | −0.0040 (7) | −0.0009 (6) |
Dy1 | 0.02342 (12) | 0.01765 (6) | 0.01528 (6) | −0.00596 (7) | 0.00056 (7) | −0.00239 (4) |
Al4 | 0.0226 (5) | 0.0175 (5) | 0.0182 (5) | −0.0056 (4) | −0.0049 (3) | −0.0010 (4) |
O10 | 0.0296 (11) | 0.0191 (10) | 0.0198 (9) | −0.0038 (8) | −0.0038 (8) | −0.0007 (8) |
N4 | 0.0358 (14) | 0.0184 (11) | 0.0240 (11) | −0.0061 (10) | −0.0029 (10) | 0.0029 (9) |
O11 | 0.0276 (11) | 0.0184 (9) | 0.0248 (10) | −0.0059 (8) | −0.0036 (8) | 0.0002 (8) |
C22 | 0.0293 (14) | 0.0195 (12) | 0.0242 (13) | −0.0051 (10) | −0.0073 (11) | −0.0016 (10) |
C23 | 0.0366 (16) | 0.0203 (13) | 0.0354 (16) | −0.0038 (12) | −0.0097 (13) | 0.0006 (11) |
C24 | 0.0384 (19) | 0.0245 (15) | 0.054 (2) | −0.0022 (13) | −0.0089 (16) | −0.0041 (14) |
C25 | 0.042 (2) | 0.0283 (17) | 0.082 (3) | 0.0031 (16) | −0.012 (2) | −0.0063 (18) |
C26 | 0.058 (3) | 0.0316 (19) | 0.088 (3) | 0.0076 (18) | −0.028 (2) | 0.002 (2) |
C27 | 0.070 (3) | 0.0283 (18) | 0.063 (3) | −0.0007 (19) | −0.022 (2) | 0.0120 (18) |
C28 | 0.057 (2) | 0.0262 (16) | 0.0412 (19) | −0.0045 (15) | −0.0126 (17) | 0.0053 (14) |
O12 | 0.074 (2) | 0.0358 (15) | 0.0430 (16) | −0.0067 (14) | 0.0039 (15) | 0.0167 (12) |
O25 | 0.0222 (10) | 0.0191 (11) | 0.0251 (17) | −0.0056 (8) | −0.0034 (9) | −0.0046 (10) |
N9 | 0.0234 (11) | 0.0191 (12) | 0.0240 (14) | −0.0054 (9) | −0.0064 (9) | −0.0029 (10) |
O26 | 0.0330 (13) | 0.0179 (12) | 0.0361 (17) | −0.0038 (11) | −0.0108 (11) | −0.0067 (12) |
C57 | 0.0304 (14) | 0.0197 (13) | 0.0245 (15) | −0.0056 (12) | −0.0079 (11) | −0.0039 (12) |
C58 | 0.0303 (14) | 0.0214 (14) | 0.0307 (15) | −0.0096 (12) | −0.0096 (11) | −0.0031 (11) |
C59 | 0.0397 (18) | 0.0232 (15) | 0.049 (2) | −0.0105 (13) | −0.0122 (15) | −0.0055 (14) |
C60 | 0.0437 (19) | 0.0293 (17) | 0.063 (2) | −0.0176 (15) | −0.0127 (17) | −0.0074 (16) |
C61 | 0.0374 (18) | 0.0349 (18) | 0.060 (2) | −0.0190 (15) | −0.0073 (16) | −0.0093 (16) |
C62 | 0.0309 (15) | 0.0297 (16) | 0.0405 (17) | −0.0115 (13) | −0.0080 (13) | −0.0063 (14) |
C63 | 0.0314 (14) | 0.0233 (13) | 0.0261 (13) | −0.0111 (12) | −0.0070 (11) | −0.0039 (11) |
O27 | 0.0284 (10) | 0.0212 (11) | 0.0257 (10) | −0.0087 (9) | −0.0085 (8) | −0.0008 (9) |
N11 | 0.0266 (13) | 0.0246 (12) | 0.0285 (13) | −0.0074 (10) | 0.0009 (11) | −0.0048 (10) |
C69 | 0.0364 (17) | 0.0317 (16) | 0.0375 (17) | −0.0078 (13) | 0.0005 (14) | 0.0013 (13) |
C70 | 0.043 (2) | 0.0328 (17) | 0.048 (2) | 0.0002 (15) | −0.0053 (16) | 0.0021 (15) |
C71 | 0.0320 (17) | 0.0438 (19) | 0.051 (2) | 0.0018 (15) | −0.0044 (15) | −0.0102 (16) |
C72 | 0.0287 (16) | 0.059 (2) | 0.0470 (19) | −0.0094 (15) | 0.0045 (14) | −0.0029 (17) |
C73 | 0.0291 (15) | 0.0407 (17) | 0.0387 (17) | −0.0101 (13) | 0.0007 (13) | 0.0026 (14) |
Dy1B | 0.02342 (12) | 0.01765 (6) | 0.01528 (6) | −0.00596 (7) | 0.00056 (7) | −0.00239 (4) |
Al4B | 0.026 (3) | 0.021 (3) | 0.023 (3) | −0.008 (3) | −0.009 (2) | −0.002 (3) |
O10B | 0.031 (5) | 0.020 (5) | 0.025 (5) | −0.004 (4) | −0.006 (4) | −0.001 (4) |
N4B | 0.031 (4) | 0.021 (4) | 0.027 (4) | −0.006 (4) | −0.008 (4) | −0.002 (4) |
O11B | 0.026 (4) | 0.019 (4) | 0.025 (4) | −0.006 (4) | −0.003 (4) | −0.002 (4) |
C22B | 0.027 (4) | 0.023 (4) | 0.029 (4) | −0.010 (4) | −0.009 (4) | 0.001 (4) |
C23B | 0.030 (5) | 0.038 (5) | 0.040 (5) | −0.012 (4) | 0.001 (4) | −0.003 (4) |
C24B | 0.030 (6) | 0.044 (6) | 0.049 (6) | −0.009 (6) | 0.003 (6) | −0.006 (6) |
C25B | 0.031 (5) | 0.048 (5) | 0.052 (5) | −0.007 (5) | 0.000 (5) | −0.008 (5) |
C26B | 0.031 (5) | 0.048 (5) | 0.050 (5) | −0.004 (5) | −0.001 (5) | −0.006 (5) |
C27B | 0.018 (3) | 0.036 (4) | 0.038 (4) | −0.015 (3) | −0.009 (3) | −0.004 (3) |
C28B | 0.032 (3) | 0.036 (3) | 0.040 (4) | −0.008 (3) | 0.000 (3) | −0.002 (3) |
O12B | 0.032 (5) | 0.029 (5) | 0.037 (5) | −0.011 (4) | 0.003 (5) | 0.000 (5) |
O25B | 0.024 (5) | 0.021 (5) | 0.021 (6) | −0.003 (5) | −0.006 (5) | 0.001 (5) |
N9B | 0.025 (4) | 0.019 (4) | 0.022 (4) | −0.007 (4) | −0.008 (4) | −0.003 (4) |
O26B | 0.028 (5) | 0.018 (5) | 0.027 (5) | −0.005 (4) | −0.012 (4) | −0.006 (5) |
C57B | 0.028 (4) | 0.020 (4) | 0.028 (4) | −0.004 (4) | −0.007 (4) | −0.005 (4) |
C58B | 0.032 (4) | 0.020 (4) | 0.031 (4) | −0.011 (4) | −0.009 (3) | −0.005 (4) |
C59B | 0.035 (4) | 0.025 (4) | 0.042 (4) | −0.010 (4) | −0.007 (4) | −0.003 (4) |
C60B | 0.038 (4) | 0.028 (4) | 0.051 (4) | −0.014 (4) | −0.008 (4) | −0.005 (4) |
C61B | 0.035 (4) | 0.027 (4) | 0.046 (4) | −0.014 (4) | −0.008 (4) | −0.005 (4) |
C62B | 0.032 (4) | 0.027 (4) | 0.034 (4) | −0.010 (4) | −0.007 (4) | −0.003 (4) |
C63B | 0.027 (4) | 0.022 (4) | 0.029 (4) | −0.012 (4) | −0.010 (4) | −0.006 (4) |
O27B | 0.026 (4) | 0.023 (4) | 0.026 (4) | −0.009 (4) | −0.009 (4) | −0.003 (4) |
O13 | 0.0540 (14) | 0.0283 (10) | 0.0184 (9) | −0.0126 (9) | −0.0037 (8) | −0.0047 (7) |
O14 | 0.0556 (15) | 0.0348 (11) | 0.0238 (10) | −0.0107 (10) | −0.0061 (9) | −0.0025 (8) |
O15 | 0.157 (4) | 0.089 (3) | 0.070 (2) | −0.075 (3) | −0.060 (3) | 0.013 (2) |
O16 | 0.0349 (10) | 0.0275 (9) | 0.0164 (8) | −0.0118 (8) | 0.0035 (7) | −0.0042 (7) |
O17 | 0.0310 (10) | 0.0341 (10) | 0.0246 (9) | −0.0128 (8) | 0.0038 (8) | −0.0049 (8) |
O18 | 0.0626 (16) | 0.0360 (12) | 0.0188 (9) | −0.0037 (11) | 0.0057 (9) | −0.0026 (8) |
O19 | 0.0420 (11) | 0.0197 (8) | 0.0206 (8) | −0.0103 (8) | −0.0015 (8) | −0.0030 (7) |
O20 | 0.0550 (14) | 0.0281 (10) | 0.0196 (9) | −0.0138 (10) | 0.0046 (9) | −0.0013 (7) |
O21 | 0.0451 (12) | 0.0223 (9) | 0.0267 (9) | −0.0170 (9) | 0.0062 (8) | −0.0043 (7) |
O22 | 0.0415 (11) | 0.0204 (8) | 0.0157 (8) | −0.0080 (8) | 0.0017 (7) | −0.0026 (6) |
O23 | 0.0381 (11) | 0.0240 (9) | 0.0245 (9) | −0.0163 (8) | 0.0059 (8) | −0.0076 (7) |
O24 | 0.0294 (9) | 0.0207 (8) | 0.0188 (8) | −0.0062 (7) | 0.0011 (7) | −0.0048 (6) |
O28 | 0.0317 (10) | 0.0255 (9) | 0.0267 (9) | −0.0091 (8) | −0.0009 (8) | −0.0069 (7) |
O29 | 0.0331 (11) | 0.0326 (11) | 0.0359 (11) | −0.0108 (9) | −0.0012 (9) | −0.0081 (9) |
O30 | 0.163 (6) | 0.223 (8) | 0.168 (6) | −0.066 (6) | 0.019 (5) | −0.135 (6) |
N1 | 0.0237 (10) | 0.0237 (10) | 0.0219 (10) | −0.0077 (8) | −0.0012 (8) | −0.0029 (8) |
N2 | 0.0247 (10) | 0.0182 (9) | 0.0236 (10) | −0.0035 (8) | −0.0003 (8) | −0.0042 (8) |
N3 | 0.0247 (10) | 0.0203 (9) | 0.0159 (9) | −0.0029 (8) | −0.0039 (7) | −0.0020 (7) |
N5 | 0.0583 (18) | 0.0356 (13) | 0.0209 (11) | −0.0168 (13) | −0.0029 (11) | −0.0077 (10) |
N6 | 0.0422 (14) | 0.0279 (11) | 0.0174 (10) | −0.0137 (10) | 0.0029 (9) | −0.0026 (8) |
N7 | 0.0409 (13) | 0.0193 (10) | 0.0210 (10) | −0.0105 (9) | −0.0007 (9) | −0.0023 (8) |
N8 | 0.0305 (11) | 0.0222 (10) | 0.0149 (9) | −0.0073 (8) | −0.0005 (8) | −0.0031 (7) |
C1 | 0.0278 (13) | 0.0221 (11) | 0.0205 (11) | −0.0073 (10) | −0.0034 (9) | −0.0006 (9) |
C2 | 0.0254 (13) | 0.0304 (13) | 0.0236 (12) | −0.0082 (10) | −0.0031 (10) | −0.0037 (10) |
C3 | 0.0295 (14) | 0.0434 (16) | 0.0252 (13) | −0.0088 (12) | −0.0050 (11) | −0.0045 (12) |
C4 | 0.0333 (16) | 0.055 (2) | 0.0343 (16) | −0.0104 (14) | −0.0088 (13) | −0.0112 (14) |
C5 | 0.0291 (15) | 0.053 (2) | 0.0451 (18) | −0.0129 (14) | −0.0070 (13) | −0.0139 (15) |
C6 | 0.0301 (15) | 0.0477 (18) | 0.0386 (16) | −0.0171 (13) | −0.0002 (12) | −0.0100 (14) |
C7 | 0.0289 (14) | 0.0319 (14) | 0.0287 (13) | −0.0127 (11) | −0.0012 (10) | −0.0055 (11) |
C8 | 0.0215 (11) | 0.0243 (11) | 0.0238 (11) | −0.0029 (9) | 0.0014 (9) | −0.0038 (9) |
C9 | 0.0243 (17) | 0.0245 (13) | 0.028 (2) | −0.0010 (11) | −0.0005 (17) | −0.0035 (12) |
C10 | 0.0283 (18) | 0.0311 (15) | 0.035 (2) | −0.0016 (13) | −0.0024 (15) | −0.0048 (14) |
C11 | 0.0339 (18) | 0.0334 (17) | 0.0392 (19) | 0.0017 (14) | −0.0087 (14) | −0.0021 (15) |
C12 | 0.0408 (19) | 0.0231 (14) | 0.0431 (19) | 0.0034 (13) | −0.0073 (15) | −0.0007 (14) |
C13 | 0.0392 (19) | 0.0214 (14) | 0.0377 (18) | −0.0028 (13) | −0.0031 (14) | −0.0037 (13) |
C14 | 0.0314 (17) | 0.0219 (13) | 0.0262 (17) | 0.0003 (12) | −0.0007 (14) | −0.0060 (11) |
O6 | 0.0311 (10) | 0.0205 (8) | 0.0338 (10) | −0.0033 (7) | −0.0072 (8) | −0.0065 (7) |
C8B | 0.0215 (11) | 0.0243 (11) | 0.0238 (11) | −0.0029 (9) | 0.0014 (9) | −0.0038 (9) |
C9B | 0.026 (4) | 0.025 (4) | 0.029 (4) | −0.001 (4) | −0.001 (4) | −0.004 (4) |
C10B | 0.029 (5) | 0.028 (5) | 0.034 (5) | −0.001 (4) | −0.004 (5) | −0.005 (4) |
C11B | 0.033 (5) | 0.030 (5) | 0.040 (5) | 0.000 (4) | −0.008 (5) | −0.002 (5) |
C12B | 0.037 (5) | 0.026 (4) | 0.043 (5) | −0.002 (4) | −0.006 (5) | −0.002 (5) |
C13B | 0.036 (5) | 0.023 (4) | 0.037 (5) | −0.003 (4) | −0.005 (5) | −0.005 (4) |
C14B | 0.032 (4) | 0.022 (4) | 0.032 (4) | 0.000 (4) | −0.004 (4) | −0.006 (4) |
O6B | 0.0311 (10) | 0.0205 (8) | 0.0338 (10) | −0.0033 (7) | −0.0072 (8) | −0.0065 (7) |
C15 | 0.0218 (11) | 0.0227 (11) | 0.0213 (11) | −0.0027 (9) | −0.0034 (9) | −0.0051 (9) |
C16 | 0.0243 (12) | 0.0241 (11) | 0.0205 (11) | −0.0056 (9) | −0.0029 (9) | −0.0049 (9) |
C17 | 0.0262 (13) | 0.0366 (14) | 0.0270 (13) | −0.0118 (11) | −0.0049 (10) | −0.0032 (11) |
C18 | 0.0318 (15) | 0.0422 (16) | 0.0277 (13) | −0.0194 (13) | −0.0004 (11) | −0.0019 (12) |
C19 | 0.0335 (14) | 0.0324 (14) | 0.0219 (12) | −0.0136 (11) | −0.0008 (10) | −0.0019 (10) |
C20 | 0.0280 (13) | 0.0251 (12) | 0.0199 (11) | −0.0076 (10) | −0.0040 (9) | −0.0043 (9) |
C21 | 0.0246 (12) | 0.0188 (10) | 0.0199 (11) | −0.0049 (9) | −0.0032 (9) | −0.0052 (8) |
C29 | 0.053 (2) | 0.0406 (16) | 0.0195 (12) | −0.0122 (15) | 0.0007 (12) | −0.0095 (11) |
C30 | 0.056 (2) | 0.059 (2) | 0.0245 (14) | −0.0115 (18) | −0.0025 (14) | −0.0135 (14) |
C31 | 0.054 (2) | 0.063 (3) | 0.055 (2) | −0.005 (2) | −0.0120 (19) | −0.017 (2) |
C32 | 0.069 (3) | 0.081 (3) | 0.067 (3) | 0.002 (3) | −0.026 (2) | −0.020 (3) |
C33 | 0.059 (3) | 0.110 (4) | 0.062 (3) | −0.011 (3) | −0.013 (2) | −0.043 (3) |
C34 | 0.083 (3) | 0.103 (4) | 0.045 (2) | −0.041 (3) | −0.008 (2) | −0.028 (3) |
C35 | 0.082 (3) | 0.076 (3) | 0.0321 (18) | −0.033 (3) | −0.0094 (19) | −0.0145 (18) |
C36 | 0.0396 (16) | 0.0312 (13) | 0.0226 (12) | −0.0177 (12) | 0.0060 (11) | −0.0059 (10) |
C37 | 0.0527 (19) | 0.0340 (15) | 0.0245 (13) | −0.0172 (14) | 0.0115 (13) | −0.0092 (11) |
C38 | 0.052 (2) | 0.052 (2) | 0.0352 (17) | −0.0122 (17) | 0.0099 (15) | −0.0132 (15) |
C39 | 0.060 (3) | 0.074 (3) | 0.042 (2) | −0.008 (2) | 0.0188 (19) | −0.016 (2) |
C40 | 0.088 (3) | 0.072 (3) | 0.0328 (19) | −0.003 (3) | 0.025 (2) | −0.0106 (19) |
C41 | 0.086 (3) | 0.055 (2) | 0.0259 (16) | −0.005 (2) | 0.0157 (18) | −0.0043 (15) |
C42 | 0.066 (2) | 0.0315 (15) | 0.0238 (13) | −0.0132 (15) | 0.0105 (14) | −0.0059 (11) |
C43 | 0.0406 (16) | 0.0241 (12) | 0.0218 (12) | −0.0088 (11) | 0.0004 (11) | −0.0009 (10) |
C44 | 0.0405 (16) | 0.0249 (13) | 0.0270 (13) | −0.0117 (12) | 0.0041 (11) | 0.0013 (10) |
C45 | 0.056 (2) | 0.0335 (16) | 0.0336 (16) | −0.0170 (15) | 0.0113 (14) | −0.0010 (12) |
C46 | 0.065 (2) | 0.0398 (18) | 0.046 (2) | −0.0255 (18) | 0.0178 (18) | 0.0027 (15) |
C47 | 0.055 (2) | 0.0316 (16) | 0.054 (2) | −0.0228 (15) | 0.0126 (17) | −0.0040 (14) |
C48 | 0.0420 (17) | 0.0277 (14) | 0.0400 (16) | −0.0177 (13) | 0.0070 (13) | −0.0063 (12) |
C49 | 0.0366 (15) | 0.0232 (12) | 0.0291 (13) | −0.0116 (11) | 0.0031 (11) | −0.0011 (10) |
C50 | 0.0235 (12) | 0.0247 (11) | 0.0213 (11) | −0.0100 (9) | 0.0008 (9) | −0.0056 (9) |
C51 | 0.0319 (14) | 0.0284 (13) | 0.0213 (11) | −0.0144 (11) | 0.0028 (10) | −0.0093 (10) |
C52 | 0.069 (2) | 0.0378 (16) | 0.0302 (15) | −0.0313 (17) | 0.0106 (15) | −0.0146 (13) |
C53 | 0.095 (3) | 0.0429 (19) | 0.0324 (16) | −0.037 (2) | 0.0151 (18) | −0.0207 (14) |
C54 | 0.064 (2) | 0.0371 (16) | 0.0251 (14) | −0.0179 (16) | 0.0092 (14) | −0.0132 (12) |
C55 | 0.0400 (16) | 0.0285 (13) | 0.0211 (12) | −0.0098 (12) | 0.0032 (11) | −0.0063 (10) |
C56 | 0.0242 (12) | 0.0233 (11) | 0.0209 (11) | −0.0050 (9) | −0.0012 (9) | −0.0061 (9) |
N10 | 0.0519 (17) | 0.0280 (12) | 0.0265 (12) | 0.0030 (11) | −0.0066 (11) | −0.0107 (10) |
C64 | 0.070 (3) | 0.051 (2) | 0.0398 (19) | −0.0020 (19) | −0.0182 (18) | −0.0235 (16) |
C65 | 0.134 (5) | 0.072 (3) | 0.039 (2) | −0.014 (3) | −0.021 (3) | −0.027 (2) |
C66 | 0.226 (8) | 0.058 (3) | 0.0236 (18) | −0.029 (4) | 0.006 (3) | −0.0124 (19) |
C67 | 0.192 (7) | 0.043 (2) | 0.0316 (19) | −0.033 (3) | 0.030 (3) | −0.0144 (17) |
C68 | 0.103 (3) | 0.0325 (16) | 0.0265 (15) | −0.0188 (19) | 0.0126 (18) | −0.0111 (13) |
N12 | 0.0401 (16) | 0.0375 (15) | 0.0474 (17) | −0.0042 (12) | 0.0003 (13) | 0.0078 (12) |
C74 | 0.046 (2) | 0.082 (3) | 0.0317 (17) | −0.005 (2) | −0.0031 (15) | −0.0073 (18) |
C75 | 0.053 (2) | 0.060 (3) | 0.060 (3) | −0.006 (2) | 0.010 (2) | −0.024 (2) |
C76 | 0.048 (2) | 0.046 (2) | 0.068 (3) | 0.0076 (17) | −0.001 (2) | 0.0104 (19) |
C77 | 0.054 (2) | 0.083 (3) | 0.042 (2) | −0.012 (2) | −0.0176 (18) | 0.002 (2) |
C78 | 0.051 (2) | 0.049 (2) | 0.059 (2) | −0.0147 (17) | −0.0024 (18) | −0.0176 (18) |
N13 | 0.0473 (16) | 0.0328 (13) | 0.0350 (13) | −0.0145 (12) | 0.0043 (12) | −0.0073 (11) |
C79 | 0.056 (2) | 0.0347 (16) | 0.0404 (17) | −0.0146 (15) | 0.0060 (15) | −0.0110 (13) |
C80 | 0.052 (2) | 0.0310 (16) | 0.067 (3) | −0.0100 (15) | −0.0046 (19) | −0.0126 (16) |
C81 | 0.066 (3) | 0.043 (2) | 0.085 (3) | −0.028 (2) | 0.000 (2) | 0.002 (2) |
C82 | 0.077 (3) | 0.074 (3) | 0.056 (3) | −0.038 (3) | 0.018 (2) | −0.004 (2) |
C83 | 0.059 (2) | 0.053 (2) | 0.0361 (17) | −0.0248 (18) | 0.0057 (16) | −0.0119 (15) |
N14 | 0.110 (5) | 0.093 (5) | 0.062 (4) | −0.056 (4) | −0.020 (4) | −0.012 (4) |
C84 | 0.108 (5) | 0.097 (5) | 0.066 (5) | −0.052 (4) | −0.014 (4) | −0.015 (4) |
C85 | 0.126 (6) | 0.101 (5) | 0.069 (5) | −0.059 (5) | 0.000 (4) | −0.015 (4) |
C86 | 0.141 (6) | 0.105 (5) | 0.083 (5) | −0.059 (5) | 0.001 (5) | −0.012 (4) |
C87 | 0.141 (6) | 0.106 (5) | 0.080 (5) | −0.066 (5) | −0.009 (5) | −0.012 (4) |
C88 | 0.127 (6) | 0.100 (5) | 0.069 (4) | −0.057 (4) | −0.013 (4) | −0.014 (4) |
N22 | 0.113 (5) | 0.100 (5) | 0.066 (4) | −0.049 (4) | −0.030 (4) | −0.016 (4) |
C124 | 0.109 (5) | 0.098 (5) | 0.069 (5) | −0.049 (5) | −0.017 (4) | −0.018 (4) |
C125 | 0.119 (5) | 0.100 (6) | 0.072 (5) | −0.057 (4) | −0.007 (4) | −0.028 (4) |
C126 | 0.140 (6) | 0.106 (5) | 0.079 (5) | −0.056 (5) | 0.001 (5) | −0.019 (4) |
C127 | 0.139 (6) | 0.101 (5) | 0.076 (5) | −0.054 (5) | −0.003 (5) | −0.015 (4) |
C128 | 0.131 (6) | 0.102 (6) | 0.071 (5) | −0.047 (5) | −0.016 (5) | −0.013 (5) |
N15 | 0.079 (2) | 0.0519 (19) | 0.0503 (19) | −0.0192 (18) | −0.0045 (18) | 0.0178 (16) |
C89 | 0.078 (4) | 0.055 (4) | 0.053 (3) | −0.017 (3) | −0.006 (3) | 0.016 (3) |
C90 | 0.095 (4) | 0.055 (4) | 0.055 (3) | −0.016 (4) | 0.004 (3) | 0.018 (3) |
C91 | 0.093 (4) | 0.068 (4) | 0.070 (4) | −0.019 (4) | 0.008 (4) | 0.022 (3) |
C92 | 0.089 (4) | 0.078 (4) | 0.082 (4) | −0.019 (4) | −0.003 (3) | 0.017 (4) |
C93 | 0.087 (4) | 0.073 (4) | 0.065 (3) | −0.009 (3) | −0.007 (3) | 0.018 (3) |
N23 | 0.079 (2) | 0.0519 (19) | 0.0503 (19) | −0.0192 (18) | −0.0045 (18) | 0.0178 (16) |
C129 | 0.078 (4) | 0.053 (4) | 0.053 (4) | −0.017 (4) | −0.006 (4) | 0.015 (4) |
C130 | 0.086 (4) | 0.058 (4) | 0.056 (4) | −0.019 (4) | −0.002 (4) | 0.017 (4) |
C131 | 0.092 (5) | 0.073 (5) | 0.072 (4) | −0.017 (4) | 0.007 (4) | 0.016 (4) |
C132 | 0.087 (4) | 0.075 (4) | 0.075 (4) | −0.015 (4) | 0.001 (4) | 0.015 (4) |
C133 | 0.083 (4) | 0.064 (4) | 0.062 (4) | −0.016 (4) | −0.007 (4) | 0.013 (4) |
N25 | 0.090 (7) | 0.077 (7) | 0.074 (7) | −0.012 (7) | −0.010 (7) | 0.016 (7) |
C139 | 0.086 (5) | 0.066 (5) | 0.063 (5) | −0.013 (5) | −0.006 (5) | 0.015 (5) |
C140 | 0.087 (3) | 0.064 (3) | 0.063 (3) | −0.016 (3) | −0.002 (3) | 0.017 (3) |
C141 | 0.089 (4) | 0.072 (4) | 0.071 (4) | −0.015 (4) | 0.001 (4) | 0.016 (4) |
C142 | 0.090 (7) | 0.080 (7) | 0.080 (7) | −0.012 (7) | −0.001 (7) | 0.014 (7) |
C143 | 0.092 (9) | 0.082 (9) | 0.080 (9) | −0.008 (9) | −0.005 (9) | 0.015 (9) |
N16 | 0.0424 (15) | 0.0387 (14) | 0.0407 (15) | −0.0140 (12) | −0.0161 (12) | −0.0001 (12) |
C94 | 0.0422 (18) | 0.0482 (19) | 0.0405 (17) | −0.0228 (15) | −0.0049 (14) | −0.0006 (14) |
C95 | 0.0407 (19) | 0.045 (2) | 0.058 (2) | −0.0139 (16) | −0.0023 (16) | −0.0016 (17) |
C96 | 0.050 (2) | 0.068 (3) | 0.062 (3) | 0.005 (2) | −0.009 (2) | 0.021 (2) |
C97 | 0.061 (3) | 0.084 (3) | 0.051 (2) | 0.008 (2) | 0.002 (2) | 0.025 (2) |
C98 | 0.050 (2) | 0.055 (2) | 0.045 (2) | −0.0018 (18) | −0.0028 (17) | 0.0047 (17) |
N17 | 0.088 (5) | 0.078 (4) | 0.064 (4) | −0.012 (4) | 0.007 (4) | −0.015 (4) |
C99 | 0.079 (5) | 0.067 (4) | 0.062 (4) | −0.025 (4) | 0.001 (4) | −0.001 (4) |
C100 | 0.076 (4) | 0.086 (5) | 0.059 (5) | −0.024 (4) | 0.006 (4) | 0.000 (4) |
C101 | 0.080 (4) | 0.095 (6) | 0.054 (4) | −0.024 (5) | 0.009 (4) | −0.018 (4) |
C102 | 0.082 (5) | 0.099 (5) | 0.059 (4) | −0.023 (4) | 0.007 (4) | −0.010 (4) |
C103 | 0.079 (5) | 0.088 (5) | 0.054 (4) | −0.015 (4) | 0.013 (4) | −0.007 (4) |
N24 | 0.090 (6) | 0.085 (5) | 0.059 (4) | −0.019 (4) | 0.003 (4) | −0.015 (4) |
C134 | 0.077 (5) | 0.068 (4) | 0.063 (4) | −0.028 (4) | 0.001 (4) | −0.004 (4) |
C135 | 0.077 (4) | 0.084 (5) | 0.055 (4) | −0.027 (4) | 0.011 (4) | −0.002 (4) |
C136 | 0.077 (4) | 0.088 (5) | 0.050 (4) | −0.029 (4) | 0.010 (4) | −0.009 (4) |
C137 | 0.088 (5) | 0.095 (5) | 0.061 (4) | −0.029 (5) | 0.005 (4) | −0.010 (4) |
C138 | 0.093 (6) | 0.099 (5) | 0.059 (4) | −0.031 (5) | 0.012 (4) | −0.009 (4) |
N18 | 0.0460 (18) | 0.057 (2) | 0.059 (2) | −0.0087 (15) | −0.0152 (15) | −0.0168 (16) |
C104 | 0.072 (3) | 0.052 (2) | 0.066 (3) | −0.024 (2) | −0.020 (2) | −0.005 (2) |
C105 | 0.074 (3) | 0.056 (3) | 0.066 (3) | −0.016 (2) | −0.017 (2) | −0.006 (2) |
C106 | 0.062 (3) | 0.074 (3) | 0.065 (3) | −0.009 (2) | −0.013 (2) | −0.033 (2) |
C107 | 0.130 (5) | 0.072 (3) | 0.053 (3) | −0.019 (3) | −0.034 (3) | −0.006 (2) |
C108 | 0.108 (4) | 0.051 (3) | 0.077 (3) | 0.002 (3) | −0.038 (3) | −0.014 (2) |
N19 | 0.058 (2) | 0.069 (2) | 0.068 (2) | −0.0134 (19) | 0.0030 (19) | −0.016 (2) |
C109 | 0.039 (2) | 0.075 (3) | 0.068 (3) | 0.003 (2) | 0.0013 (19) | −0.023 (2) |
C110 | 0.058 (3) | 0.116 (5) | 0.060 (3) | −0.043 (3) | −0.003 (2) | −0.015 (3) |
C111 | 0.072 (3) | 0.058 (2) | 0.0367 (18) | −0.022 (2) | 0.0018 (18) | −0.0075 (17) |
C112 | 0.0391 (19) | 0.045 (2) | 0.056 (2) | −0.0035 (16) | 0.0038 (16) | 0.0015 (17) |
C113 | 0.057 (3) | 0.055 (2) | 0.064 (3) | −0.014 (2) | −0.005 (2) | −0.001 (2) |
N20 | 0.095 (4) | 0.137 (6) | 0.119 (5) | −0.054 (4) | −0.023 (4) | −0.038 (4) |
C114 | 0.099 (5) | 0.143 (7) | 0.142 (7) | −0.070 (5) | 0.031 (5) | −0.084 (6) |
C115 | 0.092 (5) | 0.110 (6) | 0.180 (9) | −0.043 (4) | −0.020 (5) | −0.079 (6) |
C116 | 0.091 (5) | 0.117 (6) | 0.102 (5) | −0.033 (4) | −0.048 (4) | −0.025 (4) |
C117 | 0.098 (5) | 0.147 (8) | 0.093 (5) | −0.009 (5) | −0.019 (4) | −0.023 (5) |
C118 | 0.088 (5) | 0.120 (6) | 0.106 (6) | −0.004 (4) | −0.034 (4) | −0.033 (5) |
N21 | 0.091 (6) | 0.077 (8) | 0.054 (7) | −0.030 (6) | −0.016 (6) | 0.006 (6) |
C119 | 0.089 (6) | 0.054 (7) | 0.043 (5) | −0.011 (5) | −0.020 (5) | −0.019 (4) |
C120 | 0.071 (6) | 0.066 (7) | 0.022 (4) | −0.001 (5) | 0.000 (4) | −0.015 (4) |
C121 | 0.092 (7) | 0.071 (9) | 0.054 (6) | −0.021 (7) | −0.017 (6) | 0.001 (6) |
C122 | 0.102 (7) | 0.072 (9) | 0.069 (8) | −0.013 (7) | −0.017 (7) | −0.019 (7) |
C123 | 0.093 (7) | 0.086 (10) | 0.064 (9) | −0.014 (7) | −0.012 (8) | −0.013 (7) |
Al1—O24 | 1.8242 (19) | C20—H20 | 0.9500 |
Al1—O2 | 1.879 (2) | C29—C30 | 1.481 (5) |
Al1—O9 | 1.9004 (19) | C30—C31 | 1.381 (6) |
Al1—O1 | 1.9112 (19) | C30—C35 | 1.407 (6) |
Al1—N3 | 1.976 (2) | C31—C32 | 1.379 (6) |
Al1—N8 | 2.079 (2) | C31—H31 | 0.9500 |
Al2—O3 | 1.820 (2) | C32—C33 | 1.379 (8) |
Al2—O17 | 1.876 (2) | C32—H32 | 0.9500 |
Al2—O5 | 1.894 (2) | C33—C34 | 1.362 (8) |
Al2—O4 | 1.895 (2) | C33—H33 | 0.9500 |
Al2—O16 | 1.948 (2) | C34—C35 | 1.392 (7) |
Al2—N1 | 1.998 (2) | C34—H34 | 0.9500 |
Al2—Dy1B | 3.148 (3) | C36—C37 | 1.483 (4) |
Al2—Dy1 | 3.4330 (9) | C37—C38 | 1.397 (5) |
Al3—O6B | 1.808 (2) | C37—C42 | 1.410 (5) |
Al3—O6 | 1.808 (2) | C38—C39 | 1.388 (5) |
Al3—O26B | 1.84 (3) | C38—H38 | 0.9500 |
Al3—O26 | 1.855 (4) | C39—C40 | 1.377 (7) |
Al3—O25 | 1.879 (3) | C39—H39 | 0.9500 |
Al3—N2 | 1.907 (2) | C40—C41 | 1.375 (7) |
Al3—O28 | 2.000 (2) | C40—H40 | 0.9500 |
Al3—O25B | 2.05 (2) | C41—C42 | 1.415 (4) |
Al3—N10 | 2.119 (3) | C41—H41 | 0.9500 |
Al5—O18 | 1.804 (2) | C43—C44 | 1.475 (4) |
Al5—O20 | 1.862 (2) | C44—C45 | 1.408 (4) |
Al5—O19 | 1.906 (2) | C44—C49 | 1.421 (4) |
Al5—O13 | 1.918 (2) | C45—C46 | 1.383 (5) |
Al5—O14 | 1.943 (3) | C45—H45 | 0.9500 |
Al5—N6 | 2.028 (3) | C46—C47 | 1.389 (5) |
Al5—Dy1B | 3.182 (2) | C46—H46 | 0.9500 |
Al5—Dy1 | 3.4016 (9) | C47—C48 | 1.378 (4) |
Al6—O21 | 1.811 (2) | C47—H47 | 0.9500 |
Al6—O23 | 1.839 (2) | C48—C49 | 1.412 (4) |
Al6—O22 | 1.886 (2) | C48—H48 | 0.9500 |
Al6—N7 | 1.936 (2) | C50—C51 | 1.471 (3) |
Al6—O29 | 1.981 (2) | C51—C52 | 1.398 (4) |
Al6—O12B | 2.03 (2) | C51—C56 | 1.408 (4) |
Al6—N11 | 2.119 (3) | C52—C53 | 1.385 (4) |
O1—N1 | 1.422 (3) | C52—H52 | 0.9500 |
O1—Dy1 | 2.3565 (17) | C53—C54 | 1.386 (5) |
O1—Dy1B | 2.390 (3) | C53—H53 | 0.9500 |
O2—C1 | 1.294 (3) | C54—C55 | 1.378 (4) |
O3—C7 | 1.324 (3) | C54—H54 | 0.9500 |
O4—N2 | 1.398 (3) | C55—C56 | 1.408 (4) |
O4—Dy1B | 2.226 (3) | C55—H55 | 0.9500 |
O4—Dy1 | 2.4140 (18) | N10—C64 | 1.340 (5) |
O5—C8B | 1.294 (3) | N10—C68 | 1.342 (5) |
O5—C8 | 1.294 (3) | C64—C65 | 1.395 (6) |
O7—N3 | 1.402 (3) | C64—H64 | 0.9500 |
O7—Al4B | 1.676 (10) | C65—C66 | 1.368 (9) |
O7—Al4 | 1.905 (2) | C65—H65 | 0.9500 |
O7—Dy1 | 2.3278 (19) | C66—C67 | 1.364 (9) |
O7—Dy1B | 2.670 (3) | C66—H66 | 0.9500 |
O8—C15 | 1.300 (3) | C67—C68 | 1.392 (5) |
O8—Al4 | 1.851 (2) | C67—H67 | 0.9500 |
O8—Al4B | 2.223 (10) | C68—H68 | 0.9500 |
O9—C21 | 1.341 (3) | N12—C74 | 1.321 (5) |
Dy1—O22 | 2.3737 (18) | N12—C78 | 1.341 (5) |
Dy1—O25 | 2.380 (3) | N12—H12A | 0.8800 |
Dy1—O19 | 2.4000 (18) | C74—C75 | 1.359 (6) |
Dy1—O16 | 2.499 (2) | C74—H74 | 0.9500 |
Dy1—O13 | 2.5157 (19) | C75—C76 | 1.376 (7) |
Dy1—O10 | 2.596 (2) | C75—H75 | 0.9500 |
Dy1—Al4 | 3.4698 (12) | C76—C77 | 1.384 (7) |
Al4—O27 | 1.859 (3) | C76—H76 | 0.9500 |
Al4—O11 | 1.898 (2) | C77—C78 | 1.365 (6) |
Al4—O10 | 1.945 (3) | C77—H77 | 0.9500 |
Al4—N9 | 1.976 (3) | C78—H78 | 0.9500 |
O10—N4 | 1.374 (3) | N13—C83 | 1.320 (4) |
N4—C22 | 1.313 (4) | N13—C79 | 1.333 (4) |
N4—H4N | 0.8800 | C79—C80 | 1.373 (5) |
O11—C22 | 1.281 (4) | C79—H79 | 0.9500 |
C22—C23 | 1.471 (4) | C80—C81 | 1.360 (6) |
C23—C24 | 1.397 (5) | C80—H80 | 0.9500 |
C23—C28 | 1.406 (5) | C81—C82 | 1.387 (6) |
C24—C25 | 1.391 (5) | C81—H81 | 0.9500 |
C24—H24 | 0.9500 | C82—C83 | 1.374 (5) |
C25—C26 | 1.382 (7) | C82—H82 | 0.9500 |
C25—H25 | 0.9500 | C83—H83 | 0.9500 |
C26—C27 | 1.369 (8) | N14—C88 | 1.325 (12) |
C26—H26 | 0.9500 | N14—C84 | 1.346 (11) |
C27—C28 | 1.403 (5) | C84—C85 | 1.361 (12) |
C27—H27 | 0.9500 | C84—H84 | 0.9500 |
C28—O12 | 1.354 (5) | C85—C86 | 1.351 (12) |
O12—H12O | 0.8400 | C85—H85 | 0.9500 |
O25—N9 | 1.416 (4) | C86—C87 | 1.379 (12) |
N9—C57 | 1.307 (4) | C86—H86 | 0.9500 |
O26—C57 | 1.301 (4) | C87—C88 | 1.376 (12) |
C57—C58 | 1.471 (4) | C87—H87 | 0.9500 |
C58—C59 | 1.407 (5) | C88—H88 | 0.9500 |
C58—C63 | 1.409 (5) | N22—C128 | 1.335 (13) |
C59—C60 | 1.378 (5) | N22—C124 | 1.339 (11) |
C59—H59 | 0.9500 | C124—C125 | 1.359 (13) |
C60—C61 | 1.390 (6) | C124—H124 | 0.9500 |
C60—H60 | 0.9500 | C125—C126 | 1.372 (12) |
C61—C62 | 1.388 (5) | C125—H125 | 0.9500 |
C61—H61 | 0.9500 | C126—C127 | 1.397 (12) |
C62—C63 | 1.397 (5) | C126—H126 | 0.9500 |
C62—H62 | 0.9500 | C127—C128 | 1.358 (12) |
C63—O27 | 1.344 (4) | C127—H127 | 0.9500 |
N11—C73 | 1.335 (4) | C128—H128 | 0.9500 |
N11—C69 | 1.343 (4) | N15—C89 | 1.314 (9) |
C69—C70 | 1.378 (5) | N15—C129 | 1.326 (12) |
C69—H69 | 0.9500 | N15—C133 | 1.330 (12) |
C70—C71 | 1.373 (6) | N15—C93 | 1.346 (10) |
C70—H70 | 0.9500 | C89—N23 | 1.314 (9) |
C71—C72 | 1.371 (6) | C89—C90 | 1.353 (10) |
C71—H71 | 0.9500 | C89—C130 | 1.44 (3) |
C72—C73 | 1.385 (5) | C89—H89 | 0.9500 |
C72—H72 | 0.9500 | C90—C129 | 1.26 (2) |
C73—H73 | 0.9500 | C90—C91 | 1.402 (13) |
Dy1B—O16 | 2.142 (3) | C90—C131 | 1.60 (2) |
Dy1B—O19 | 2.277 (3) | C90—H90 | 0.9500 |
Dy1B—O25B | 2.353 (15) | C91—C131 | 0.754 (19) |
Dy1B—O22 | 2.383 (3) | C91—C130 | 1.21 (3) |
Dy1B—O13 | 2.410 (3) | C91—C92 | 1.410 (11) |
Dy1B—O10B | 2.611 (14) | C91—H91 | 0.9500 |
Dy1B—N6 | 2.815 (3) | C92—C132 | 0.927 (19) |
Al4B—O27B | 1.848 (14) | C92—C93 | 1.355 (11) |
Al4B—O11B | 1.906 (13) | C92—C131 | 1.50 (2) |
Al4B—O10B | 1.934 (15) | C92—C133 | 1.612 (18) |
Al4B—N9B | 1.970 (14) | C92—H92 | 0.9500 |
O10B—N4B | 1.392 (16) | C93—C133 | 0.52 (2) |
N4B—C22B | 1.325 (16) | C93—N23 | 1.346 (10) |
N4B—H4B | 0.88 (2) | C93—C132 | 1.43 (2) |
O11B—C22B | 1.289 (16) | C93—H93 | 0.9500 |
C22B—C23B | 1.470 (15) | N23—C129 | 1.326 (12) |
C23B—C24B | 1.403 (17) | N23—C133 | 1.330 (12) |
C23B—C28B | 1.407 (17) | C129—C130 | 1.359 (13) |
C24B—C25B | 1.393 (18) | C129—H129 | 0.9500 |
C24B—H24B | 0.9500 | C130—C131 | 1.372 (13) |
C25B—C26B | 1.381 (19) | C130—H130 | 0.9500 |
C25B—H25B | 0.9500 | C131—C132 | 1.398 (13) |
C26B—C27B | 1.349 (18) | C131—H131 | 0.9500 |
C26B—H26B | 0.9500 | C132—C133 | 1.368 (13) |
C27B—C28B | 1.434 (17) | C132—H132 | 0.9500 |
C27B—H27B | 0.9500 | C133—H133 | 0.9500 |
C28B—O12B | 1.339 (17) | N25—C139 | 1.3900 |
O12B—H12P | 0.8400 | N25—C143 | 1.3900 |
O25B—N9B | 1.412 (16) | C139—C140 | 1.3900 |
N9B—C57B | 1.295 (16) | C139—H139 | 0.9500 |
O26B—C57B | 1.305 (17) | C140—C141 | 1.3900 |
C57B—C58B | 1.486 (16) | C140—H140 | 0.9500 |
C58B—C59B | 1.385 (17) | C141—C142 | 1.3900 |
C58B—C63B | 1.404 (17) | C141—H141 | 0.9500 |
C59B—C60B | 1.398 (18) | C142—C143 | 1.3900 |
C59B—H59B | 0.9500 | C142—H142 | 0.9500 |
C60B—C61B | 1.381 (18) | C143—H143 | 0.9500 |
C60B—H60B | 0.9500 | N16—C98 | 1.329 (5) |
C61B—C62B | 1.371 (18) | N16—C94 | 1.352 (5) |
C61B—H61B | 0.9500 | N16—H16 | 0.8800 |
C62B—C63B | 1.396 (17) | C94—C95 | 1.356 (5) |
C62B—H62B | 0.9500 | C94—H94 | 0.9500 |
C63B—O27B | 1.338 (16) | C95—C96 | 1.387 (6) |
O13—N5 | 1.367 (3) | C95—H95 | 0.9500 |
O14—C29 | 1.276 (4) | C96—C97 | 1.378 (6) |
O15—C35 | 1.352 (6) | C96—H96 | 0.9500 |
O15—H15 | 0.8400 | C97—C98 | 1.364 (6) |
O16—N6 | 1.438 (3) | C97—H97 | 0.9500 |
O17—C36 | 1.291 (4) | C98—H98 | 0.9500 |
O18—C42 | 1.324 (4) | N17—C99 | 1.310 (11) |
O19—N7 | 1.414 (3) | N17—C103 | 1.330 (11) |
O20—C43 | 1.300 (3) | C99—C100 | 1.376 (12) |
O21—C49 | 1.317 (3) | C99—H99 | 0.9500 |
O22—N8 | 1.425 (3) | C100—C101 | 1.345 (12) |
O23—C50 | 1.302 (3) | C100—H100 | 0.9500 |
O24—C56 | 1.321 (3) | C101—C102 | 1.413 (12) |
O28—H28A | 0.837 (18) | C101—H101 | 0.9500 |
O28—H28B | 0.822 (18) | C102—C103 | 1.366 (11) |
O29—H29A | 0.886 (19) | C102—H102 | 0.9500 |
O29—H29B | 0.913 (19) | C103—H103 | 0.9500 |
O30—H30A | 0.86 (2) | N24—C134 | 1.312 (12) |
O30—H30B | 0.872 (18) | N24—C138 | 1.356 (12) |
N1—C1 | 1.314 (3) | C134—C135 | 1.349 (11) |
N2—C8B | 1.316 (3) | C134—H134 | 0.9500 |
N2—C8 | 1.316 (3) | C135—C136 | 1.342 (12) |
N3—C15 | 1.308 (3) | C135—H135 | 0.9500 |
N5—C29 | 1.312 (4) | C136—C137 | 1.415 (12) |
N5—H5N | 0.8800 | C136—H136 | 0.9500 |
N6—C36 | 1.319 (4) | C137—C138 | 1.373 (11) |
N7—C43 | 1.306 (4) | C137—H137 | 0.9500 |
N8—C50 | 1.312 (3) | C138—H138 | 0.9500 |
C1—C2 | 1.468 (4) | N18—C108 | 1.310 (6) |
C2—C3 | 1.406 (4) | N18—C104 | 1.341 (5) |
C2—C7 | 1.413 (4) | C104—C105 | 1.362 (6) |
C3—C4 | 1.382 (4) | C104—H104 | 0.9500 |
C3—H3 | 0.9500 | C105—C106 | 1.358 (7) |
C4—C5 | 1.386 (5) | C105—H105 | 0.9500 |
C4—H4 | 0.9500 | C106—C107 | 1.413 (7) |
C5—C6 | 1.387 (5) | C106—H106 | 0.9500 |
C5—H5 | 0.9500 | C107—C108 | 1.359 (7) |
C6—C7 | 1.405 (4) | C107—H107 | 0.9500 |
C6—H6 | 0.9500 | C108—H108 | 0.9500 |
C8—C9 | 1.476 (4) | N19—C109 | 1.303 (6) |
C9—C10 | 1.404 (5) | N19—C113 | 1.303 (6) |
C9—C14 | 1.416 (5) | C109—C110 | 1.374 (7) |
C10—C11 | 1.393 (5) | C109—H109 | 0.9500 |
C10—H10 | 0.9500 | C110—C111 | 1.448 (7) |
C11—C12 | 1.389 (6) | C110—H110 | 0.9500 |
C11—H11 | 0.9500 | C111—C112 | 1.360 (6) |
C12—C13 | 1.382 (5) | C111—H111 | 0.9500 |
C12—H12 | 0.9500 | C112—C113 | 1.366 (6) |
C13—C14 | 1.411 (4) | C112—H112 | 0.9500 |
C13—H13 | 0.9500 | C113—H113 | 0.9500 |
C14—O6 | 1.336 (4) | N20—C118 | 1.294 (9) |
C8B—C9B | 1.485 (17) | N20—C114 | 1.343 (10) |
C9B—C10B | 1.406 (18) | C114—C115 | 1.396 (12) |
C9B—C14B | 1.421 (17) | C114—H114 | 0.9500 |
C10B—C11B | 1.395 (17) | C115—C116 | 1.353 (10) |
C10B—H10B | 0.9500 | C115—H115 | 0.9500 |
C11B—C12B | 1.385 (18) | C116—C117 | 1.359 (10) |
C11B—H11B | 0.9500 | C116—H116 | 0.9500 |
C12B—C13B | 1.386 (17) | C117—C118 | 1.357 (11) |
C12B—H12B | 0.9500 | C117—H117 | 0.9500 |
C13B—C14B | 1.412 (17) | C118—H118 | 0.9500 |
C13B—H13B | 0.9500 | N21—C119 | 1.3900 |
C14B—O6B | 1.330 (16) | N21—C123 | 1.3900 |
C15—C16 | 1.470 (4) | C119—C120 | 1.3900 |
C16—C17 | 1.395 (4) | C119—H119 | 0.9500 |
C16—C21 | 1.420 (3) | C120—C121 | 1.3900 |
C17—C18 | 1.385 (4) | C120—H120 | 0.9500 |
C17—H17 | 0.9500 | C121—C122 | 1.3900 |
C18—C19 | 1.388 (4) | C121—H121 | 0.9500 |
C18—H18 | 0.9500 | C122—C123 | 1.3900 |
C19—C20 | 1.390 (4) | C122—H122 | 0.9500 |
C19—H19 | 0.9500 | C123—H123 | 0.9500 |
C20—C21 | 1.404 (3) | ||
O24—Al1—O2 | 96.27 (9) | O19—N7—Al6 | 119.80 (16) |
O24—Al1—O9 | 89.38 (8) | C50—N8—O22 | 110.0 (2) |
O2—Al1—O9 | 88.84 (9) | C50—N8—Al1 | 125.73 (17) |
O24—Al1—O1 | 170.39 (9) | O22—N8—Al1 | 123.18 (15) |
O2—Al1—O1 | 81.87 (8) | O2—C1—N1 | 120.8 (2) |
O9—Al1—O1 | 99.98 (8) | O2—C1—C2 | 119.5 (2) |
O24—Al1—N3 | 100.49 (9) | N1—C1—C2 | 119.7 (2) |
O2—Al1—N3 | 161.85 (9) | C3—C2—C7 | 119.8 (3) |
O9—Al1—N3 | 84.48 (9) | C3—C2—C1 | 118.1 (2) |
O1—Al1—N3 | 82.70 (9) | C7—C2—C1 | 122.1 (2) |
O24—Al1—N8 | 85.96 (9) | C4—C3—C2 | 121.3 (3) |
O2—Al1—N8 | 95.44 (9) | C4—C3—H3 | 119.4 |
O9—Al1—N8 | 173.99 (9) | C2—C3—H3 | 119.4 |
O1—Al1—N8 | 84.84 (8) | C3—C4—C5 | 118.7 (3) |
N3—Al1—N8 | 92.62 (9) | C3—C4—H4 | 120.7 |
O3—Al2—O17 | 91.28 (10) | C5—C4—H4 | 120.7 |
O3—Al2—O5 | 97.53 (10) | C4—C5—C6 | 121.4 (3) |
O17—Al2—O5 | 94.68 (9) | C4—C5—H5 | 119.3 |
O3—Al2—O4 | 175.07 (10) | C6—C5—H5 | 119.3 |
O17—Al2—O4 | 93.63 (9) | C5—C6—C7 | 120.7 (3) |
O5—Al2—O4 | 82.50 (9) | C5—C6—H6 | 119.7 |
O3—Al2—O16 | 102.41 (10) | C7—C6—H6 | 119.7 |
O17—Al2—O16 | 81.82 (9) | O3—C7—C6 | 119.1 (3) |
O5—Al2—O16 | 159.81 (9) | O3—C7—C2 | 122.8 (3) |
O4—Al2—O16 | 77.91 (8) | C6—C7—C2 | 118.0 (3) |
O3—Al2—N1 | 87.98 (9) | O5—C8—N2 | 120.5 (2) |
O17—Al2—N1 | 169.86 (10) | O5—C8—C9 | 120.5 (3) |
O5—Al2—N1 | 95.44 (9) | N2—C8—C9 | 119.0 (3) |
O4—Al2—N1 | 87.11 (9) | C10—C9—C14 | 119.8 (4) |
O16—Al2—N1 | 88.46 (9) | C10—C9—C8 | 117.7 (3) |
O3—Al2—Dy1B | 133.49 (9) | C14—C9—C8 | 122.4 (3) |
O17—Al2—Dy1B | 106.73 (8) | C11—C10—C9 | 121.5 (4) |
O5—Al2—Dy1B | 122.36 (8) | C11—C10—H10 | 119.3 |
O4—Al2—Dy1B | 44.24 (7) | C9—C10—H10 | 119.3 |
O16—Al2—Dy1B | 41.98 (7) | C12—C11—C10 | 118.7 (3) |
N1—Al2—Dy1B | 67.05 (8) | C12—C11—H11 | 120.7 |
O3—Al2—Dy1 | 134.54 (8) | C10—C11—H11 | 120.7 |
O17—Al2—Dy1 | 109.95 (7) | C13—C12—C11 | 120.9 (3) |
O5—Al2—Dy1 | 119.16 (7) | C13—C12—H12 | 119.5 |
O4—Al2—Dy1 | 42.78 (6) | C11—C12—H12 | 119.5 |
O16—Al2—Dy1 | 45.72 (6) | C12—C13—C14 | 121.6 (3) |
N1—Al2—Dy1 | 64.23 (7) | C12—C13—H13 | 119.2 |
O6B—Al3—O26B | 103.6 (6) | C14—C13—H13 | 119.2 |
O6—Al3—O26 | 93.61 (11) | O6—C14—C13 | 118.2 (3) |
O6—Al3—O25 | 176.03 (13) | O6—C14—C9 | 124.2 (3) |
O26—Al3—O25 | 84.59 (12) | C13—C14—C9 | 117.6 (3) |
O6B—Al3—N2 | 91.77 (10) | C14—O6—Al3 | 127.6 (2) |
O6—Al3—N2 | 91.77 (10) | O5—C8B—N2 | 120.5 (2) |
O26B—Al3—N2 | 164.2 (6) | O5—C8B—C9B | 121.2 (10) |
O26—Al3—N2 | 174.50 (12) | N2—C8B—C9B | 118.3 (11) |
O25—Al3—N2 | 89.97 (11) | C10B—C9B—C14B | 119 (2) |
O6B—Al3—O28 | 90.13 (9) | C10B—C9B—C8B | 118 (2) |
O6—Al3—O28 | 90.13 (9) | C14B—C9B—C8B | 122 (2) |
O26B—Al3—O28 | 95.5 (11) | C11B—C10B—C9B | 121 (2) |
O26—Al3—O28 | 90.78 (14) | C11B—C10B—H10B | 119.3 |
O25—Al3—O28 | 86.36 (12) | C9B—C10B—H10B | 119.3 |
N2—Al3—O28 | 88.10 (9) | C12B—C11B—C10B | 118.9 (19) |
O6B—Al3—O25B | 175.4 (7) | C12B—C11B—H11B | 120.6 |
O26B—Al3—O25B | 79.5 (7) | C10B—C11B—H11B | 120.6 |
N2—Al3—O25B | 84.9 (5) | C11B—C12B—C13B | 121.5 (19) |
O28—Al3—O25B | 93.0 (10) | C11B—C12B—H12B | 119.3 |
O6B—Al3—N10 | 91.81 (10) | C13B—C12B—H12B | 119.3 |
O6—Al3—N10 | 91.81 (10) | C12B—C13B—C14B | 120.1 (18) |
O26B—Al3—N10 | 85.3 (11) | C12B—C13B—H13B | 120.0 |
O26—Al3—N10 | 90.35 (15) | C14B—C13B—H13B | 120.0 |
O25—Al3—N10 | 91.74 (12) | O6B—C14B—C13B | 117.0 (17) |
N2—Al3—N10 | 90.58 (11) | O6B—C14B—C9B | 123.1 (19) |
O28—Al3—N10 | 177.69 (10) | C13B—C14B—C9B | 119.1 (15) |
O25B—Al3—N10 | 85.0 (9) | C14B—O6B—Al3 | 123.3 (15) |
O18—Al5—O20 | 93.65 (11) | O8—C15—N3 | 120.7 (2) |
O18—Al5—O19 | 175.23 (12) | O8—C15—C16 | 120.4 (2) |
O20—Al5—O19 | 82.41 (9) | N3—C15—C16 | 118.9 (2) |
O18—Al5—O13 | 101.08 (11) | C17—C16—C21 | 120.2 (2) |
O20—Al5—O13 | 164.73 (11) | C17—C16—C15 | 118.7 (2) |
O19—Al5—O13 | 83.05 (9) | C21—C16—C15 | 121.0 (2) |
O18—Al5—O14 | 90.43 (11) | C18—C17—C16 | 121.2 (3) |
O20—Al5—O14 | 94.16 (11) | C18—C17—H17 | 119.4 |
O19—Al5—O14 | 92.54 (10) | C16—C17—H17 | 119.4 |
O13—Al5—O14 | 81.83 (10) | C17—C18—C19 | 119.0 (3) |
O18—Al5—N6 | 89.91 (11) | C17—C18—H18 | 120.5 |
O20—Al5—N6 | 99.84 (11) | C19—C18—H18 | 120.5 |
O19—Al5—N6 | 88.12 (10) | C18—C19—C20 | 120.6 (3) |
O13—Al5—N6 | 84.31 (10) | C18—C19—H19 | 119.7 |
O14—Al5—N6 | 165.95 (11) | C20—C19—H19 | 119.7 |
O18—Al5—Dy1B | 136.79 (9) | C19—C20—C21 | 121.4 (2) |
O20—Al5—Dy1B | 120.47 (8) | C19—C20—H20 | 119.3 |
O19—Al5—Dy1B | 45.01 (7) | C21—C20—H20 | 119.3 |
O13—Al5—Dy1B | 49.06 (7) | O9—C21—C20 | 120.0 (2) |
O14—Al5—Dy1B | 110.75 (9) | O9—C21—C16 | 122.6 (2) |
N6—Al5—Dy1B | 60.71 (8) | C20—C21—C16 | 117.4 (2) |
O18—Al5—Dy1 | 139.05 (8) | O14—C29—N5 | 117.6 (3) |
O20—Al5—Dy1 | 121.56 (7) | O14—C29—C30 | 121.2 (3) |
O19—Al5—Dy1 | 43.26 (6) | N5—C29—C30 | 121.2 (3) |
O13—Al5—Dy1 | 46.87 (6) | C31—C30—C35 | 118.8 (4) |
O14—Al5—Dy1 | 105.68 (8) | C31—C30—C29 | 118.0 (4) |
N6—Al5—Dy1 | 65.74 (7) | C35—C30—C29 | 123.2 (4) |
O21—Al6—O23 | 93.82 (9) | C32—C31—C30 | 121.2 (5) |
O21—Al6—O22 | 175.02 (11) | C32—C31—H31 | 119.4 |
O23—Al6—O22 | 83.96 (8) | C30—C31—H31 | 119.4 |
O21—Al6—N7 | 92.25 (10) | C31—C32—C33 | 119.4 (5) |
O23—Al6—N7 | 173.76 (10) | C31—C32—H32 | 120.3 |
O22—Al6—N7 | 90.10 (9) | C33—C32—H32 | 120.3 |
O21—Al6—O29 | 87.56 (10) | C34—C33—C32 | 120.8 (5) |
O23—Al6—O29 | 93.48 (10) | C34—C33—H33 | 119.6 |
O22—Al6—O29 | 88.13 (10) | C32—C33—H33 | 119.6 |
N7—Al6—O29 | 88.21 (10) | C33—C34—C35 | 120.5 (5) |
O21—Al6—O12B | 90.7 (6) | C33—C34—H34 | 119.8 |
O23—Al6—O12B | 104.8 (6) | C35—C34—H34 | 119.8 |
O22—Al6—O12B | 94.2 (6) | O15—C35—C34 | 121.9 (5) |
N7—Al6—O12B | 73.7 (6) | O15—C35—C30 | 118.8 (4) |
O29—Al6—O12B | 161.7 (6) | C34—C35—C30 | 119.3 (5) |
O21—Al6—N11 | 88.52 (11) | O17—C36—N6 | 121.8 (2) |
O23—Al6—N11 | 87.84 (11) | O17—C36—C37 | 118.0 (3) |
O22—Al6—N11 | 95.84 (11) | N6—C36—C37 | 120.3 (3) |
N7—Al6—N11 | 90.89 (12) | C38—C37—C42 | 120.3 (3) |
O29—Al6—N11 | 175.93 (11) | C38—C37—C36 | 117.3 (3) |
N1—O1—Al1 | 111.91 (14) | C42—C37—C36 | 122.4 (3) |
N1—O1—Dy1 | 109.53 (13) | C39—C38—C37 | 121.1 (4) |
Al1—O1—Dy1 | 119.17 (9) | C39—C38—H38 | 119.4 |
N1—O1—Dy1B | 100.75 (14) | C37—C38—H38 | 119.4 |
Al1—O1—Dy1B | 124.87 (10) | C40—C39—C38 | 119.0 (4) |
C1—O2—Al1 | 113.11 (16) | C40—C39—H39 | 120.5 |
C7—O3—Al2 | 131.46 (18) | C38—C39—H39 | 120.5 |
N2—O4—Al2 | 112.22 (15) | C41—C40—C39 | 120.8 (4) |
N2—O4—Dy1B | 134.31 (16) | C41—C40—H40 | 119.6 |
Al2—O4—Dy1B | 99.34 (10) | C39—C40—H40 | 119.6 |
N2—O4—Dy1 | 126.60 (14) | C40—C41—C42 | 121.8 (4) |
Al2—O4—Dy1 | 105.01 (8) | C40—C41—H41 | 119.1 |
C8B—O5—Al2 | 112.04 (17) | C42—C41—H41 | 119.1 |
C8—O5—Al2 | 112.04 (17) | O18—C42—C37 | 124.1 (3) |
N3—O7—Al4B | 126.1 (4) | O18—C42—C41 | 119.0 (3) |
N3—O7—Al4 | 111.96 (15) | C37—C42—C41 | 116.8 (4) |
N3—O7—Dy1 | 118.98 (14) | O20—C43—N7 | 120.5 (3) |
Al4—O7—Dy1 | 109.71 (9) | O20—C43—C44 | 118.9 (2) |
N3—O7—Dy1B | 117.18 (15) | N7—C43—C44 | 120.5 (2) |
Al4B—O7—Dy1B | 104.4 (4) | C45—C44—C49 | 119.1 (3) |
C15—O8—Al4 | 112.32 (18) | C45—C44—C43 | 118.0 (3) |
C15—O8—Al4B | 104.9 (3) | C49—C44—C43 | 122.8 (2) |
C21—O9—Al1 | 126.53 (16) | C46—C45—C44 | 121.5 (3) |
O7—Dy1—O1 | 73.66 (6) | C46—C45—H45 | 119.2 |
O7—Dy1—O22 | 73.93 (7) | C44—C45—H45 | 119.2 |
O1—Dy1—O22 | 73.89 (6) | C45—C46—C47 | 119.2 (3) |
O7—Dy1—O25 | 75.66 (8) | C45—C46—H46 | 120.4 |
O1—Dy1—O25 | 86.45 (9) | C47—C46—H46 | 120.4 |
O22—Dy1—O25 | 147.35 (9) | C48—C47—C46 | 120.7 (3) |
O7—Dy1—O19 | 115.44 (7) | C48—C47—H47 | 119.7 |
O1—Dy1—O19 | 137.47 (6) | C46—C47—H47 | 119.7 |
O22—Dy1—O19 | 69.92 (6) | C47—C48—C49 | 121.5 (3) |
O25—Dy1—O19 | 135.76 (9) | C47—C48—H48 | 119.3 |
O7—Dy1—O4 | 128.62 (6) | C49—C48—H48 | 119.3 |
O1—Dy1—O4 | 69.15 (6) | O21—C49—C48 | 118.6 (3) |
O22—Dy1—O4 | 125.07 (7) | O21—C49—C44 | 123.5 (3) |
O25—Dy1—O4 | 67.98 (8) | C48—C49—C44 | 117.9 (3) |
O19—Dy1—O4 | 115.94 (7) | O23—C50—N8 | 121.5 (2) |
O7—Dy1—O16 | 146.67 (6) | O23—C50—C51 | 118.2 (2) |
O1—Dy1—O16 | 82.38 (6) | N8—C50—C51 | 120.2 (2) |
O22—Dy1—O16 | 77.42 (7) | C52—C51—C56 | 119.8 (2) |
O25—Dy1—O16 | 126.27 (8) | C52—C51—C50 | 117.6 (2) |
O19—Dy1—O16 | 68.71 (7) | C56—C51—C50 | 122.3 (2) |
O4—Dy1—O16 | 58.89 (6) | C53—C52—C51 | 121.5 (3) |
O7—Dy1—O13 | 132.20 (7) | C53—C52—H52 | 119.2 |
O1—Dy1—O13 | 143.76 (7) | C51—C52—H52 | 119.2 |
O22—Dy1—O13 | 131.61 (6) | C52—C53—C54 | 118.8 (3) |
O25—Dy1—O13 | 78.80 (9) | C52—C53—H53 | 120.6 |
O19—Dy1—O13 | 62.04 (6) | C54—C53—H53 | 120.6 |
O4—Dy1—O13 | 74.63 (7) | C55—C54—C53 | 120.5 (3) |
O16—Dy1—O13 | 80.20 (7) | C55—C54—H54 | 119.8 |
O7—Dy1—O10 | 58.82 (7) | C53—C54—H54 | 119.8 |
O1—Dy1—O10 | 130.44 (7) | C54—C55—C56 | 121.9 (3) |
O22—Dy1—O10 | 103.39 (7) | C54—C55—H55 | 119.1 |
O25—Dy1—O10 | 69.86 (9) | C56—C55—H55 | 119.1 |
O19—Dy1—O10 | 80.10 (7) | O24—C56—C51 | 123.4 (2) |
O4—Dy1—O10 | 131.49 (7) | O24—C56—C55 | 119.2 (2) |
O16—Dy1—O10 | 146.60 (7) | C51—C56—C55 | 117.3 (2) |
O13—Dy1—O10 | 74.68 (7) | C64—N10—C68 | 117.5 (3) |
O7—Dy1—Al5 | 142.05 (5) | C64—N10—Al3 | 120.3 (3) |
O1—Dy1—Al5 | 141.27 (5) | C68—N10—Al3 | 122.1 (2) |
O22—Dy1—Al5 | 98.75 (5) | N10—C64—C65 | 122.1 (5) |
O25—Dy1—Al5 | 112.57 (8) | N10—C64—H64 | 119.0 |
O19—Dy1—Al5 | 32.98 (5) | C65—C64—H64 | 119.0 |
O4—Dy1—Al5 | 86.56 (5) | C66—C65—C64 | 119.1 (5) |
O16—Dy1—Al5 | 59.03 (5) | C66—C65—H65 | 120.4 |
O13—Dy1—Al5 | 33.81 (5) | C64—C65—H65 | 120.4 |
O10—Dy1—Al5 | 88.27 (5) | C67—C66—C65 | 119.8 (4) |
O7—Dy1—Al2 | 131.80 (5) | C67—C66—H66 | 120.1 |
O1—Dy1—Al2 | 58.19 (5) | C65—C66—H66 | 120.1 |
O22—Dy1—Al2 | 93.42 (5) | C66—C67—C68 | 118.1 (5) |
O25—Dy1—Al2 | 98.06 (7) | C66—C67—H67 | 120.9 |
O19—Dy1—Al2 | 102.24 (5) | C68—C67—H67 | 120.9 |
O4—Dy1—Al2 | 32.21 (5) | N10—C68—C67 | 123.3 (4) |
O16—Dy1—Al2 | 33.93 (5) | N10—C68—H68 | 118.3 |
O13—Dy1—Al2 | 91.14 (6) | C67—C68—H68 | 118.3 |
O10—Dy1—Al2 | 162.70 (5) | C74—N12—C78 | 121.9 (3) |
Al5—Dy1—Al2 | 85.06 (2) | C74—N12—H12A | 119.1 |
O7—Dy1—Al4 | 31.12 (5) | C78—N12—H12A | 119.1 |
O1—Dy1—Al4 | 97.01 (5) | N12—C74—C75 | 120.8 (4) |
O22—Dy1—Al4 | 99.91 (6) | N12—C74—H74 | 119.6 |
O25—Dy1—Al4 | 56.20 (7) | C75—C74—H74 | 119.6 |
O19—Dy1—Al4 | 110.40 (6) | C74—C75—C76 | 119.2 (4) |
O4—Dy1—Al4 | 123.34 (5) | C74—C75—H75 | 120.4 |
O16—Dy1—Al4 | 177.33 (5) | C76—C75—H75 | 120.4 |
O13—Dy1—Al4 | 101.68 (6) | C75—C76—C77 | 119.1 (4) |
O10—Dy1—Al4 | 33.65 (5) | C75—C76—H76 | 120.4 |
Al5—Dy1—Al4 | 121.69 (3) | C77—C76—H76 | 120.4 |
Al2—Dy1—Al4 | 147.26 (2) | C78—C77—C76 | 119.4 (4) |
O8—Al4—O27 | 91.87 (10) | C78—C77—H77 | 120.3 |
O8—Al4—O11 | 99.87 (10) | C76—C77—H77 | 120.3 |
O27—Al4—O11 | 86.33 (11) | N12—C78—C77 | 119.6 (4) |
O8—Al4—O7 | 82.26 (9) | N12—C78—H78 | 120.2 |
O27—Al4—O7 | 173.88 (11) | C77—C78—H78 | 120.2 |
O11—Al4—O7 | 96.32 (10) | C83—N13—C79 | 118.3 (3) |
O8—Al4—O10 | 160.49 (11) | N13—C79—C80 | 123.6 (3) |
O27—Al4—O10 | 107.64 (11) | N13—C79—H79 | 118.2 |
O11—Al4—O10 | 82.41 (10) | C80—C79—H79 | 118.2 |
O7—Al4—O10 | 78.23 (10) | C81—C80—C79 | 117.5 (4) |
O8—Al4—N9 | 97.24 (11) | C81—C80—H80 | 121.2 |
O27—Al4—N9 | 86.40 (12) | C79—C80—H80 | 121.2 |
O11—Al4—N9 | 161.60 (12) | C80—C81—C82 | 119.9 (4) |
O7—Al4—N9 | 92.62 (11) | C80—C81—H81 | 120.1 |
O10—Al4—N9 | 83.73 (11) | C82—C81—H81 | 120.1 |
O8—Al4—Dy1 | 114.62 (8) | C83—C82—C81 | 118.4 (4) |
O27—Al4—Dy1 | 144.51 (9) | C83—C82—H82 | 120.8 |
O11—Al4—Dy1 | 110.21 (8) | C81—C82—H82 | 120.8 |
O7—Al4—Dy1 | 39.17 (6) | N13—C83—C82 | 122.3 (4) |
O10—Al4—Dy1 | 47.70 (7) | N13—C83—H83 | 118.9 |
N9—Al4—Dy1 | 67.98 (9) | C82—C83—H83 | 118.9 |
N4—O10—Al4 | 108.88 (18) | C88—N14—C84 | 116.7 (13) |
N4—O10—Dy1 | 118.66 (18) | N14—C84—C85 | 120.9 (12) |
Al4—O10—Dy1 | 98.65 (9) | N14—C84—H84 | 119.5 |
C22—N4—O10 | 117.1 (2) | C85—C84—H84 | 119.5 |
C22—N4—H4N | 121.5 | C86—C85—C84 | 120.6 (12) |
O10—N4—H4N | 121.5 | C86—C85—H85 | 119.7 |
C22—O11—Al4 | 114.1 (2) | C84—C85—H85 | 119.7 |
O11—C22—N4 | 117.4 (3) | C85—C86—C87 | 120.6 (11) |
O11—C22—C23 | 120.7 (3) | C85—C86—H86 | 119.7 |
N4—C22—C23 | 121.7 (3) | C87—C86—H86 | 119.7 |
C24—C23—C28 | 119.1 (3) | C88—C87—C86 | 114.5 (11) |
C24—C23—C22 | 117.7 (3) | C88—C87—H87 | 122.8 |
C28—C23—C22 | 123.1 (3) | C86—C87—H87 | 122.8 |
C25—C24—C23 | 121.1 (4) | N14—C88—C87 | 126.3 (12) |
C25—C24—H24 | 119.4 | N14—C88—H88 | 116.9 |
C23—C24—H24 | 119.4 | C87—C88—H88 | 116.9 |
C26—C25—C24 | 118.8 (5) | C128—N22—C124 | 117.4 (13) |
C26—C25—H25 | 120.6 | N22—C124—C125 | 123.9 (14) |
C24—C25—H25 | 120.6 | N22—C124—H124 | 118.1 |
C27—C26—C25 | 121.4 (4) | C125—C124—H124 | 118.1 |
C27—C26—H26 | 119.3 | C124—C125—C126 | 117.2 (11) |
C25—C26—H26 | 119.3 | C124—C125—H125 | 121.4 |
C26—C27—C28 | 120.4 (4) | C126—C125—H125 | 121.4 |
C26—C27—H27 | 119.8 | C125—C126—C127 | 120.0 (11) |
C28—C27—H27 | 119.8 | C125—C126—H126 | 120.0 |
O12—C28—C27 | 123.1 (4) | C127—C126—H126 | 120.0 |
O12—C28—C23 | 117.8 (3) | C128—C127—C126 | 117.0 (12) |
C27—C28—C23 | 119.1 (4) | C128—C127—H127 | 121.5 |
C28—O12—H12O | 109.5 | C126—C127—H127 | 121.5 |
N9—O25—Al3 | 109.59 (18) | N22—C128—C127 | 122.6 (13) |
N9—O25—Dy1 | 117.74 (18) | N22—C128—H128 | 118.7 |
Al3—O25—Dy1 | 130.83 (15) | C127—C128—H128 | 118.7 |
C57—N9—O25 | 111.9 (2) | C89—N15—C133 | 119.3 (10) |
C57—N9—Al4 | 129.6 (2) | C129—N15—C133 | 117.3 (10) |
O25—N9—Al4 | 117.7 (2) | C89—N15—C93 | 117.2 (8) |
C57—O26—Al3 | 110.6 (2) | C129—N15—C93 | 110.6 (10) |
O26—C57—N9 | 120.9 (3) | N23—C89—C90 | 126.9 (11) |
O26—C57—C58 | 119.9 (3) | N15—C89—C90 | 126.9 (11) |
N9—C57—C58 | 119.2 (3) | N23—C89—C130 | 119.5 (13) |
C59—C58—C63 | 119.3 (3) | N15—C89—C130 | 119.5 (13) |
C59—C58—C57 | 118.3 (3) | N23—C89—H89 | 116.5 |
C63—C58—C57 | 122.4 (3) | N15—C89—H89 | 116.5 |
C60—C59—C58 | 121.3 (4) | C90—C89—H89 | 116.5 |
C60—C59—H59 | 119.4 | C130—C89—H89 | 123.7 |
C58—C59—H59 | 119.4 | C129—C90—C91 | 110.2 (13) |
C59—C60—C61 | 119.0 (3) | C89—C90—C91 | 115.2 (10) |
C59—C60—H60 | 120.5 | C129—C90—C131 | 108.0 (11) |
C61—C60—H60 | 120.5 | C89—C90—C131 | 107.5 (11) |
C62—C61—C60 | 121.0 (3) | C129—C90—H90 | 126.4 |
C62—C61—H61 | 119.5 | C89—C90—H90 | 122.4 |
C60—C61—H61 | 119.5 | C91—C90—H90 | 122.4 |
C61—C62—C63 | 120.4 (3) | C131—C90—H90 | 122.9 |
C61—C62—H62 | 119.8 | C131—C91—C130 | 86 (2) |
C63—C62—H62 | 119.8 | C131—C91—C90 | 91 (2) |
O27—C63—C62 | 118.8 (3) | C131—C91—C92 | 81.5 (16) |
O27—C63—C58 | 122.3 (3) | C130—C91—C92 | 119.1 (12) |
C62—C63—C58 | 118.9 (3) | C90—C91—C92 | 119.7 (9) |
C63—O27—Al4 | 126.71 (19) | C131—C91—C132 | 50.0 (14) |
C73—N11—C69 | 117.1 (3) | C130—C91—C132 | 106.2 (15) |
C73—N11—Al6 | 122.3 (2) | C90—C91—C132 | 109.5 (11) |
C69—N11—Al6 | 119.8 (2) | C131—C91—H91 | 97.7 |
N11—C69—C70 | 123.2 (4) | C130—C91—H91 | 120.4 |
N11—C69—H69 | 118.4 | C90—C91—H91 | 120.1 |
C70—C69—H69 | 118.4 | C92—C91—H91 | 120.1 |
C71—C70—C69 | 119.0 (4) | C132—C91—H91 | 121.0 |
C71—C70—H70 | 120.5 | C132—C92—C93 | 75.3 (12) |
C69—C70—H70 | 120.5 | C132—C92—C91 | 95.2 (14) |
C72—C71—C70 | 118.5 (4) | C93—C92—C91 | 118.2 (10) |
C72—C71—H71 | 120.7 | C132—C92—C131 | 65.6 (12) |
C70—C71—H71 | 120.7 | C93—C92—C131 | 111.0 (12) |
C71—C72—C73 | 119.4 (4) | C132—C92—C133 | 57.9 (10) |
C71—C72—H72 | 120.3 | C91—C92—C133 | 114.6 (10) |
C73—C72—H72 | 120.3 | C131—C92—C133 | 99.4 (12) |
N11—C73—C72 | 122.7 (4) | C132—C92—H92 | 99.1 |
N11—C73—H73 | 118.7 | C93—C92—H92 | 120.9 |
C72—C73—H73 | 118.7 | C91—C92—H92 | 120.9 |
O16—Dy1B—O4 | 67.14 (10) | C131—C92—H92 | 119.7 |
O16—Dy1B—O19 | 77.43 (11) | C133—C92—H92 | 121.6 |
O4—Dy1B—O19 | 130.04 (13) | C133—C93—N15 | 77.2 (19) |
O16—Dy1B—O25B | 132.7 (5) | C133—C93—N23 | 77.2 (19) |
O4—Dy1B—O25B | 67.0 (5) | C133—C93—C92 | 111 (3) |
O19—Dy1B—O25B | 126.8 (8) | N15—C93—C92 | 122.5 (9) |
O16—Dy1B—O22 | 84.54 (11) | N23—C93—C92 | 122.5 (9) |
O4—Dy1B—O22 | 134.36 (13) | C133—C93—C132 | 72 (2) |
O19—Dy1B—O22 | 71.87 (9) | N15—C93—C132 | 116.7 (11) |
O25B—Dy1B—O22 | 138.1 (7) | N23—C93—C132 | 116.7 (11) |
O16—Dy1B—O1 | 89.65 (11) | C133—C93—H93 | 82.2 |
O4—Dy1B—O1 | 71.74 (9) | N15—C93—H93 | 118.7 |
O19—Dy1B—O1 | 143.60 (12) | N23—C93—H93 | 118.7 |
O25B—Dy1B—O1 | 86.7 (8) | C92—C93—H93 | 118.7 |
O22—Dy1B—O1 | 73.13 (9) | C132—C93—H93 | 110.2 |
O16—Dy1B—O13 | 90.21 (11) | C89—N23—C133 | 119.3 (10) |
O4—Dy1B—O13 | 80.22 (10) | C129—N23—C133 | 117.3 (10) |
O19—Dy1B—O13 | 65.44 (9) | C89—N23—C93 | 117.2 (8) |
O25B—Dy1B—O13 | 71.3 (8) | C129—N23—C93 | 110.6 (10) |
O22—Dy1B—O13 | 137.09 (12) | C90—C129—N23 | 134.4 (17) |
O1—Dy1B—O13 | 149.57 (12) | C90—C129—N15 | 134.4 (17) |
O16—Dy1B—O10B | 143.0 (3) | N23—C129—C130 | 125.3 (15) |
O4—Dy1B—O10B | 134.9 (4) | N15—C129—C130 | 125.3 (15) |
O19—Dy1B—O10B | 66.0 (3) | C90—C129—H129 | 108.3 |
O25B—Dy1B—O10B | 71.5 (6) | N23—C129—H129 | 117.4 |
O22—Dy1B—O10B | 89.1 (4) | N15—C129—H129 | 117.4 |
O1—Dy1B—O10B | 123.2 (4) | C130—C129—H129 | 117.4 |
O13—Dy1B—O10B | 70.3 (4) | C91—C130—C129 | 117 (2) |
O16—Dy1B—O7 | 147.69 (12) | C129—C130—C131 | 116.8 (14) |
O4—Dy1B—O7 | 121.33 (11) | C91—C130—C89 | 122.4 (17) |
O19—Dy1B—O7 | 107.57 (11) | C131—C130—C89 | 115.8 (14) |
O25B—Dy1B—O7 | 70.6 (6) | C91—C130—H130 | 111.6 |
O22—Dy1B—O7 | 67.78 (8) | C129—C130—H130 | 121.6 |
O1—Dy1B—O7 | 67.16 (8) | C131—C130—H130 | 121.6 |
O13—Dy1B—O7 | 121.29 (12) | C89—C130—H130 | 121.5 |
O10B—Dy1B—O7 | 56.2 (4) | C91—C131—C130 | 61 (2) |
O16—Dy1B—N6 | 30.01 (7) | C91—C131—C132 | 106 (2) |
O4—Dy1B—N6 | 67.78 (9) | C130—C131—C132 | 119.5 (12) |
O19—Dy1B—N6 | 64.01 (9) | C91—C131—C92 | 68.7 (17) |
O25B—Dy1B—N6 | 117.4 (7) | C130—C131—C92 | 103.8 (17) |
O22—Dy1B—N6 | 104.45 (11) | C91—C131—C90 | 61.1 (17) |
O1—Dy1B—N6 | 116.63 (11) | C132—C131—C90 | 119.1 (12) |
O13—Dy1B—N6 | 60.35 (9) | C92—C131—C90 | 103.4 (13) |
O10B—Dy1B—N6 | 120.0 (4) | C91—C131—H131 | 102.2 |
O7—Dy1B—N6 | 170.59 (11) | C130—C131—H131 | 120.3 |
O16—Dy1B—Al2 | 37.46 (7) | C132—C131—H131 | 120.3 |
O4—Dy1B—Al2 | 36.43 (6) | C92—C131—H131 | 123.7 |
O19—Dy1B—Al2 | 114.51 (10) | C90—C131—H131 | 120.6 |
O25B—Dy1B—Al2 | 102.1 (5) | C92—C132—C133 | 87.0 (15) |
O22—Dy1B—Al2 | 100.76 (9) | C92—C132—C131 | 77.2 (15) |
O1—Dy1B—Al2 | 63.08 (7) | C133—C132—C131 | 118.1 (13) |
O13—Dy1B—Al2 | 100.40 (9) | C92—C132—C93 | 66.0 (12) |
O10B—Dy1B—Al2 | 169.8 (4) | C131—C132—C93 | 112.2 (12) |
O7—Dy1B—Al2 | 130.06 (9) | C92—C132—C91 | 53.0 (10) |
N6—Dy1B—Al2 | 55.18 (7) | C133—C132—C91 | 108.5 (11) |
O16—Dy1B—Al5 | 65.52 (8) | C93—C132—C91 | 95.5 (10) |
O4—Dy1B—Al5 | 95.39 (9) | C92—C132—H132 | 105.4 |
O19—Dy1B—Al5 | 36.31 (6) | C133—C132—H132 | 120.9 |
O25B—Dy1B—Al5 | 108.2 (8) | C131—C132—H132 | 120.9 |
O22—Dy1B—Al5 | 104.74 (9) | C93—C132—H132 | 122.7 |
O1—Dy1B—Al5 | 155.09 (11) | C91—C132—H132 | 125.3 |
O13—Dy1B—Al5 | 36.96 (6) | C93—C133—N23 | 80.6 (18) |
O10B—Dy1B—Al5 | 81.1 (3) | C93—C133—N15 | 80.6 (18) |
O7—Dy1B—Al5 | 136.02 (10) | C93—C133—C132 | 87 (2) |
N6—Dy1B—Al5 | 38.92 (6) | N23—C133—C132 | 122.7 (12) |
Al2—Dy1B—Al5 | 93.74 (7) | N15—C133—C132 | 122.7 (12) |
O7—Al4B—O27B | 162.6 (9) | C93—C133—C92 | 52 (2) |
O7—Al4B—O11B | 95.1 (7) | N23—C133—C92 | 106.9 (10) |
O27B—Al4B—O11B | 89.6 (8) | N15—C133—C92 | 106.9 (10) |
O7—Al4B—O10B | 86.8 (6) | C93—C133—H133 | 103.2 |
O27B—Al4B—O10B | 110.5 (9) | N23—C133—H133 | 118.7 |
O11B—Al4B—O10B | 81.9 (7) | N15—C133—H133 | 118.7 |
O7—Al4B—N9B | 92.9 (8) | C132—C133—H133 | 118.7 |
O27B—Al4B—N9B | 86.5 (8) | C92—C133—H133 | 123.4 |
O11B—Al4B—N9B | 164.9 (11) | C139—N25—C143 | 120.0 |
O10B—Al4B—N9B | 85.8 (8) | N25—C139—C140 | 120.0 |
O7—Al4B—O8 | 77.2 (4) | N25—C139—H139 | 120.0 |
O27B—Al4B—O8 | 85.4 (7) | C140—C139—H139 | 120.0 |
O11B—Al4B—O8 | 101.8 (6) | C141—C140—C139 | 120.0 |
O10B—Al4B—O8 | 163.9 (7) | C141—C140—H140 | 120.0 |
N9B—Al4B—O8 | 92.4 (8) | C139—C140—H140 | 120.0 |
O7—Al4B—Dy1B | 47.9 (3) | C140—C141—C142 | 120.0 |
O27B—Al4B—Dy1B | 144.7 (7) | C140—C141—H141 | 120.0 |
O11B—Al4B—Dy1B | 109.9 (6) | C142—C141—H141 | 120.0 |
O10B—Al4B—Dy1B | 47.7 (5) | C143—C142—C141 | 120.0 |
N9B—Al4B—Dy1B | 66.9 (5) | C143—C142—H142 | 120.0 |
O8—Al4B—Dy1B | 117.2 (4) | C141—C142—H142 | 120.0 |
N4B—O10B—Al4B | 107.3 (11) | C142—C143—N25 | 120.0 |
N4B—O10B—Dy1B | 103.9 (11) | C142—C143—H143 | 120.0 |
Al4B—O10B—Dy1B | 99.1 (6) | N25—C143—H143 | 120.0 |
C22B—N4B—O10B | 116.2 (14) | C98—N16—C94 | 122.1 (3) |
C22B—N4B—H4B | 107 (10) | C98—N16—H16 | 119.0 |
O10B—N4B—H4B | 135 (10) | C94—N16—H16 | 119.0 |
C22B—O11B—Al4B | 110.4 (11) | N16—C94—C95 | 119.8 (3) |
O11B—C22B—N4B | 115.8 (14) | N16—C94—H94 | 120.1 |
O11B—C22B—C23B | 124.6 (15) | C95—C94—H94 | 120.1 |
N4B—C22B—C23B | 119.4 (14) | C94—C95—C96 | 118.9 (4) |
C24B—C23B—C28B | 118.7 (15) | C94—C95—H95 | 120.6 |
C24B—C23B—C22B | 114.8 (15) | C96—C95—H95 | 120.6 |
C28B—C23B—C22B | 126.5 (15) | C97—C96—C95 | 120.1 (4) |
C25B—C24B—C23B | 120.7 (18) | C97—C96—H96 | 119.9 |
C25B—C24B—H24B | 119.6 | C95—C96—H96 | 119.9 |
C23B—C24B—H24B | 119.6 | C98—C97—C96 | 118.8 (4) |
C26B—C25B—C24B | 116.9 (19) | C98—C97—H97 | 120.6 |
C26B—C25B—H25B | 121.5 | C96—C97—H97 | 120.6 |
C24B—C25B—H25B | 121.5 | N16—C98—C97 | 120.3 (4) |
C27B—C26B—C25B | 124 (2) | N16—C98—H98 | 119.9 |
C27B—C26B—H26B | 117.9 | C97—C98—H98 | 119.9 |
C25B—C26B—H26B | 117.9 | C99—N17—C103 | 120.5 (11) |
C26B—C27B—C28B | 117.5 (17) | N17—C99—C100 | 121.9 (13) |
C26B—C27B—H27B | 121.3 | N17—C99—H99 | 119.0 |
C28B—C27B—H27B | 121.3 | C100—C99—H99 | 119.0 |
O12B—C28B—C23B | 116.7 (16) | C101—C100—C99 | 118.7 (12) |
O12B—C28B—C27B | 123.5 (17) | C101—C100—H100 | 120.7 |
C23B—C28B—C27B | 119.8 (15) | C99—C100—H100 | 120.7 |
C28B—O12B—Al6 | 135 (2) | C100—C101—C102 | 118.7 (12) |
C28B—O12B—H12P | 109.5 | C100—C101—H101 | 120.6 |
Al6—O12B—H12P | 111.0 | C102—C101—H101 | 120.6 |
N9B—O25B—Al3 | 108.6 (11) | C103—C102—C101 | 117.6 (11) |
N9B—O25B—Dy1B | 117.9 (12) | C103—C102—H102 | 121.2 |
Al3—O25B—Dy1B | 128.5 (10) | C101—C102—H102 | 121.2 |
C57B—N9B—O25B | 110.4 (13) | N17—C103—C102 | 120.8 (10) |
C57B—N9B—Al4B | 129.2 (14) | N17—C103—H103 | 119.6 |
O25B—N9B—Al4B | 118.8 (12) | C102—C103—H103 | 119.6 |
C57B—O26B—Al3 | 114.4 (17) | C134—N24—C138 | 116.7 (11) |
N9B—C57B—O26B | 121.9 (17) | N24—C134—C135 | 123.2 (13) |
N9B—C57B—C58B | 119.0 (16) | N24—C134—H134 | 118.4 |
O26B—C57B—C58B | 119.1 (17) | C135—C134—H134 | 118.4 |
C59B—C58B—C63B | 120.9 (15) | C136—C135—C134 | 120.3 (12) |
C59B—C58B—C57B | 118.1 (15) | C136—C135—H135 | 119.8 |
C63B—C58B—C57B | 121.0 (15) | C134—C135—H135 | 119.8 |
C58B—C59B—C60B | 122.6 (19) | C135—C136—C137 | 117.3 (11) |
C58B—C59B—H59B | 118.7 | C135—C136—H136 | 121.3 |
C60B—C59B—H59B | 118.7 | C137—C136—H136 | 121.3 |
C61B—C60B—C59B | 114.2 (19) | C138—C137—C136 | 115.2 (12) |
C61B—C60B—H60B | 122.9 | C138—C137—H137 | 122.4 |
C59B—C60B—H60B | 122.9 | C136—C137—H137 | 122.4 |
C62B—C61B—C60B | 125.4 (19) | N24—C138—C137 | 123.3 (11) |
C62B—C61B—H61B | 117.3 | N24—C138—H138 | 118.3 |
C60B—C61B—H61B | 117.3 | C137—C138—H138 | 118.3 |
C61B—C62B—C63B | 119.5 (18) | C108—N18—C104 | 115.1 (4) |
C61B—C62B—H62B | 120.3 | N18—C104—C105 | 124.3 (4) |
C63B—C62B—H62B | 120.3 | N18—C104—H104 | 117.8 |
O27B—C63B—C62B | 118.6 (16) | C105—C104—H104 | 117.8 |
O27B—C63B—C58B | 124.1 (15) | C106—C105—C104 | 119.2 (5) |
C62B—C63B—C58B | 117.2 (16) | C106—C105—H105 | 120.4 |
C63B—O27B—Al4B | 125.3 (13) | C104—C105—H105 | 120.4 |
N5—O13—Al5 | 110.18 (17) | C105—C106—C107 | 118.1 (4) |
N5—O13—Dy1B | 126.82 (19) | C105—C106—H106 | 121.0 |
Al5—O13—Dy1B | 93.98 (10) | C107—C106—H106 | 121.0 |
N5—O13—Dy1 | 118.87 (17) | C108—C107—C106 | 116.9 (5) |
Al5—O13—Dy1 | 99.32 (8) | C108—C107—H107 | 121.6 |
C29—O14—Al5 | 112.9 (2) | C106—C107—H107 | 121.6 |
C35—O15—H15 | 109.5 | N18—C108—C107 | 126.4 (5) |
N6—O16—Al2 | 109.30 (15) | N18—C108—H108 | 116.8 |
N6—O16—Dy1B | 101.85 (16) | C107—C108—H108 | 116.8 |
Al2—O16—Dy1B | 100.56 (10) | C109—N19—C113 | 117.6 (4) |
N6—O16—Dy1 | 103.70 (14) | N19—C109—C110 | 125.4 (4) |
Al2—O16—Dy1 | 100.35 (8) | N19—C109—H109 | 117.3 |
C36—O17—Al2 | 111.57 (18) | C110—C109—H109 | 117.3 |
C42—O18—Al5 | 133.2 (2) | C109—C110—C111 | 116.6 (4) |
N7—O19—Al5 | 109.63 (15) | C109—C110—H110 | 121.7 |
N7—O19—Dy1B | 122.37 (15) | C111—C110—H110 | 121.7 |
Al5—O19—Dy1B | 98.68 (10) | C112—C111—C110 | 115.9 (4) |
N7—O19—Dy1 | 125.21 (14) | C112—C111—H111 | 122.1 |
Al5—O19—Dy1 | 103.77 (8) | C110—C111—H111 | 122.1 |
C43—O20—Al5 | 111.21 (18) | C111—C112—C113 | 121.1 (4) |
C49—O21—Al6 | 129.61 (18) | C111—C112—H112 | 119.4 |
N8—O22—Al6 | 111.73 (14) | C113—C112—H112 | 119.4 |
N8—O22—Dy1 | 117.66 (13) | N19—C113—C112 | 123.4 (5) |
Al6—O22—Dy1 | 129.56 (9) | N19—C113—H113 | 118.3 |
N8—O22—Dy1B | 121.47 (14) | C112—C113—H113 | 118.3 |
Al6—O22—Dy1B | 123.55 (10) | C118—N20—C114 | 117.7 (8) |
C50—O23—Al6 | 112.48 (16) | N20—C114—C115 | 122.2 (7) |
C56—O24—Al1 | 130.43 (17) | N20—C114—H114 | 118.9 |
Al3—O28—H28A | 118 (3) | C115—C114—H114 | 118.9 |
Al3—O28—H28B | 118 (3) | C116—C115—C114 | 118.3 (7) |
H28A—O28—H28B | 114 (4) | C116—C115—H115 | 120.8 |
Al6—O29—H29A | 110 (3) | C114—C115—H115 | 120.8 |
Al6—O29—H29B | 131 (3) | C115—C116—C117 | 118.2 (8) |
H29A—O29—H29B | 107 (4) | C115—C116—H116 | 120.9 |
H30A—O30—H30B | 97 (10) | C117—C116—H116 | 120.9 |
C1—N1—O1 | 110.5 (2) | C118—C117—C116 | 120.7 (8) |
C1—N1—Al2 | 130.05 (19) | C118—C117—H117 | 119.7 |
O1—N1—Al2 | 119.47 (15) | C116—C117—H117 | 119.7 |
C8B—N2—O4 | 111.7 (2) | N20—C118—C117 | 122.9 (8) |
C8—N2—O4 | 111.7 (2) | N20—C118—H118 | 118.6 |
C8B—N2—Al3 | 129.62 (19) | C117—C118—H118 | 118.6 |
C8—N2—Al3 | 129.62 (19) | C119—N21—C123 | 120.0 |
O4—N2—Al3 | 118.02 (16) | N21—C119—C120 | 120.0 |
C15—N3—O7 | 110.4 (2) | N21—C119—H119 | 120.0 |
C15—N3—Al1 | 132.82 (17) | C120—C119—H119 | 120.0 |
O7—N3—Al1 | 116.76 (16) | C119—C120—C121 | 120.0 |
C29—N5—O13 | 117.2 (3) | C119—C120—H120 | 120.0 |
C29—N5—H5N | 121.4 | C121—C120—H120 | 120.0 |
O13—N5—H5N | 121.4 | C122—C121—C120 | 120.0 |
C36—N6—O16 | 110.1 (2) | C122—C121—H121 | 120.0 |
C36—N6—Al5 | 127.27 (19) | C120—C121—H121 | 120.0 |
O16—N6—Al5 | 119.67 (18) | C121—C122—C123 | 120.0 |
C36—N6—Dy1B | 126.87 (19) | C121—C122—H122 | 120.0 |
O16—N6—Dy1B | 48.14 (12) | C123—C122—H122 | 120.0 |
Al5—N6—Dy1B | 80.38 (10) | C122—C123—N21 | 120.0 |
C43—N7—O19 | 111.0 (2) | C122—C123—H123 | 120.0 |
C43—N7—Al6 | 127.9 (2) | N21—C123—H123 | 120.0 |
O24—Al1—O2—C1 | 159.64 (18) | C40—C41—C42—C37 | −1.2 (7) |
O9—Al1—O2—C1 | −111.10 (18) | Al5—O20—C43—N7 | 14.1 (4) |
O1—Al1—O2—C1 | −10.86 (18) | Al5—O20—C43—C44 | −165.6 (2) |
N3—Al1—O2—C1 | −42.9 (4) | O19—N7—C43—O20 | 2.8 (4) |
N8—Al1—O2—C1 | 73.13 (18) | Al6—N7—C43—O20 | −164.1 (2) |
O17—Al2—O3—C7 | 163.6 (3) | O19—N7—C43—C44 | −177.5 (3) |
O5—Al2—O3—C7 | 68.7 (3) | Al6—N7—C43—C44 | 15.6 (4) |
O16—Al2—O3—C7 | −114.5 (3) | O20—C43—C44—C45 | −4.4 (5) |
N1—Al2—O3—C7 | −26.6 (3) | N7—C43—C44—C45 | 175.9 (3) |
Dy1B—Al2—O3—C7 | −81.7 (3) | O20—C43—C44—C49 | 175.6 (3) |
Dy1—Al2—O3—C7 | −76.4 (3) | N7—C43—C44—C49 | −4.1 (5) |
O17—Al2—O4—N2 | −103.32 (15) | C49—C44—C45—C46 | −0.2 (5) |
O5—Al2—O4—N2 | −9.07 (15) | C43—C44—C45—C46 | 179.8 (4) |
O16—Al2—O4—N2 | 175.86 (16) | C44—C45—C46—C47 | −1.0 (6) |
N1—Al2—O4—N2 | 86.81 (15) | C45—C46—C47—C48 | 1.6 (6) |
Dy1B—Al2—O4—N2 | 146.29 (19) | C46—C47—C48—C49 | −1.0 (6) |
Dy1—Al2—O4—N2 | 140.92 (18) | Al6—O21—C49—C48 | 168.2 (2) |
O17—Al2—O4—Dy1B | 110.39 (11) | Al6—O21—C49—C44 | −13.3 (5) |
O5—Al2—O4—Dy1B | −155.36 (11) | C47—C48—C49—O21 | 178.3 (3) |
O16—Al2—O4—Dy1B | 29.57 (9) | C47—C48—C49—C44 | −0.3 (5) |
N1—Al2—O4—Dy1B | −59.48 (10) | C45—C44—C49—O21 | −177.6 (3) |
O17—Al2—O4—Dy1 | 115.77 (9) | C43—C44—C49—O21 | 2.4 (5) |
O5—Al2—O4—Dy1 | −149.98 (9) | C45—C44—C49—C48 | 0.8 (5) |
O16—Al2—O4—Dy1 | 34.94 (8) | C43—C44—C49—C48 | −179.1 (3) |
N1—Al2—O4—Dy1 | −54.10 (9) | Al6—O23—C50—N8 | 1.3 (3) |
O3—Al2—O5—C8B | −166.89 (18) | Al6—O23—C50—C51 | 177.56 (19) |
O17—Al2—O5—C8B | 101.20 (18) | O22—N8—C50—O23 | 2.7 (3) |
O4—Al2—O5—C8B | 8.14 (18) | Al1—N8—C50—O23 | −165.81 (19) |
O16—Al2—O5—C8B | 22.2 (4) | O22—N8—C50—C51 | −173.5 (2) |
N1—Al2—O5—C8B | −78.21 (19) | Al1—N8—C50—C51 | 18.0 (4) |
Dy1B—Al2—O5—C8B | −12.0 (2) | O23—C50—C51—C52 | 5.5 (4) |
O3—Al2—O5—C8 | −166.89 (18) | N8—C50—C51—C52 | −178.2 (3) |
O17—Al2—O5—C8 | 101.20 (18) | O23—C50—C51—C56 | −167.9 (3) |
O4—Al2—O5—C8 | 8.14 (18) | N8—C50—C51—C56 | 8.4 (4) |
O16—Al2—O5—C8 | 22.2 (4) | C56—C51—C52—C53 | 3.7 (6) |
N1—Al2—O5—C8 | −78.21 (19) | C50—C51—C52—C53 | −169.8 (4) |
Dy1—Al2—O5—C8 | −14.8 (2) | C51—C52—C53—C54 | −0.2 (7) |
C15—O8—Al4—O27 | −164.53 (18) | C52—C53—C54—C55 | −2.4 (7) |
C15—O8—Al4—O11 | 108.86 (18) | C53—C54—C55—C56 | 1.5 (6) |
C15—O8—Al4—O7 | 13.75 (18) | Al1—O24—C56—C51 | −22.4 (4) |
C15—O8—Al4—O10 | 13.7 (4) | Al1—O24—C56—C55 | 160.0 (2) |
C15—O8—Al4—N9 | −77.9 (2) | C52—C51—C56—O24 | 177.9 (3) |
C15—O8—Al4—Dy1 | −8.9 (2) | C50—C51—C56—O24 | −8.8 (4) |
Al4—O10—N4—C22 | 3.9 (3) | C52—C51—C56—C55 | −4.5 (4) |
Dy1—O10—N4—C22 | 115.5 (3) | C50—C51—C56—C55 | 168.8 (3) |
O8—Al4—O11—C22 | −160.6 (2) | C54—C55—C56—O24 | 179.7 (3) |
O27—Al4—O11—C22 | 108.2 (2) | C54—C55—C56—C51 | 2.0 (5) |
O7—Al4—O11—C22 | −77.4 (2) | C68—N10—C64—C65 | −0.8 (6) |
O10—Al4—O11—C22 | −0.2 (2) | Al3—N10—C64—C65 | 176.9 (4) |
N9—Al4—O11—C22 | 41.2 (5) | N10—C64—C65—C66 | 1.7 (8) |
Dy1—Al4—O11—C22 | −39.6 (2) | C64—C65—C66—C67 | −1.5 (10) |
Al4—O11—C22—N4 | 2.5 (4) | C65—C66—C67—C68 | 0.5 (10) |
Al4—O11—C22—C23 | −172.5 (2) | C64—N10—C68—C67 | −0.3 (6) |
O10—N4—C22—O11 | −4.4 (4) | Al3—N10—C68—C67 | −177.9 (4) |
O10—N4—C22—C23 | 170.6 (3) | C66—C67—C68—N10 | 0.4 (8) |
O11—C22—C23—C24 | −2.9 (5) | C78—N12—C74—C75 | −2.7 (7) |
N4—C22—C23—C24 | −177.7 (3) | N12—C74—C75—C76 | 1.8 (7) |
O11—C22—C23—C28 | 173.8 (3) | C74—C75—C76—C77 | 0.2 (7) |
N4—C22—C23—C28 | −1.0 (5) | C75—C76—C77—C78 | −1.2 (7) |
C28—C23—C24—C25 | −1.2 (6) | C74—N12—C78—C77 | 1.6 (6) |
C22—C23—C24—C25 | 175.7 (4) | C76—C77—C78—N12 | 0.4 (7) |
C23—C24—C25—C26 | 0.0 (7) | C83—N13—C79—C80 | −1.8 (6) |
C24—C25—C26—C27 | 1.0 (8) | N13—C79—C80—C81 | 0.3 (6) |
C25—C26—C27—C28 | −0.8 (8) | C79—C80—C81—C82 | 1.3 (7) |
C26—C27—C28—O12 | −179.8 (5) | C80—C81—C82—C83 | −1.4 (8) |
C26—C27—C28—C23 | −0.4 (7) | C79—N13—C83—C82 | 1.6 (6) |
C24—C23—C28—O12 | −179.2 (4) | C81—C82—C83—N13 | −0.1 (8) |
C22—C23—C28—O12 | 4.1 (6) | C88—N14—C84—C85 | −2 (4) |
C24—C23—C28—C27 | 1.3 (6) | N14—C84—C85—C86 | 3 (4) |
C22—C23—C28—C27 | −175.4 (4) | C84—C85—C86—C87 | 1 (3) |
O26—Al3—O25—N9 | −13.6 (2) | C85—C86—C87—C88 | −6 (2) |
N2—Al3—O25—N9 | 165.7 (2) | C84—N14—C88—C87 | −3 (4) |
O28—Al3—O25—N9 | 77.6 (2) | C86—C87—C88—N14 | 7 (3) |
N10—Al3—O25—N9 | −103.8 (2) | C128—N22—C124—C125 | −1 (4) |
O26—Al3—O25—Dy1 | −177.4 (2) | N22—C124—C125—C126 | 5 (4) |
N2—Al3—O25—Dy1 | 1.8 (2) | C124—C125—C126—C127 | 1 (3) |
O28—Al3—O25—Dy1 | −86.3 (2) | C125—C126—C127—C128 | −12 (3) |
N10—Al3—O25—Dy1 | 92.4 (2) | C124—N22—C128—C127 | −11 (4) |
Al3—O25—N9—C57 | 12.3 (3) | C126—C127—C128—N22 | 17 (3) |
Dy1—O25—N9—C57 | 178.6 (2) | C129—N15—C89—N23 | 0 (100) |
Al3—O25—N9—Al4 | −159.20 (15) | C133—N15—C89—N23 | 0 (100) |
Dy1—O25—N9—Al4 | 7.0 (3) | C93—N15—C89—N23 | 0 (100) |
O6—Al3—O26—C57 | −164.0 (3) | C129—N15—C89—C90 | −55 (6) |
O25—Al3—O26—C57 | 12.5 (3) | C133—N15—C89—C90 | 28 (3) |
O28—Al3—O26—C57 | −73.8 (3) | C93—N15—C89—C90 | 3 (2) |
N10—Al3—O26—C57 | 104.2 (3) | C129—N15—C89—C130 | −60 (7) |
Al3—O26—C57—N9 | −8.9 (4) | C133—N15—C89—C130 | 23 (2) |
Al3—O26—C57—C58 | 171.5 (3) | C93—N15—C89—C130 | −2 (2) |
O25—N9—C57—O26 | −2.5 (4) | N23—C89—C90—C129 | 64 (5) |
Al4—N9—C57—O26 | 167.8 (3) | N15—C89—C90—C129 | 64 (5) |
O25—N9—C57—C58 | 177.2 (3) | C130—C89—C90—C129 | 96 (19) |
Al4—N9—C57—C58 | −12.6 (4) | N23—C89—C90—C91 | −1 (3) |
O26—C57—C58—C59 | −7.7 (5) | N15—C89—C90—C91 | −1 (3) |
N9—C57—C58—C59 | 172.7 (3) | C130—C89—C90—C91 | 31 (16) |
O26—C57—C58—C63 | 170.3 (3) | N23—C89—C90—C131 | −30 (3) |
N9—C57—C58—C63 | −9.4 (5) | N15—C89—C90—C131 | −30 (3) |
C63—C58—C59—C60 | 0.5 (6) | C130—C89—C90—C131 | 2 (16) |
C57—C58—C59—C60 | 178.5 (4) | C129—C90—C91—C131 | −91 (2) |
C58—C59—C60—C61 | 0.9 (6) | C89—C90—C91—C131 | −80 (2) |
C59—C60—C61—C62 | −1.2 (7) | C129—C90—C91—C130 | −95 (13) |
C60—C61—C62—C63 | 0.2 (6) | C89—C90—C91—C130 | −84 (13) |
C61—C62—C63—O27 | −178.2 (3) | C131—C90—C91—C130 | −5 (13) |
C61—C62—C63—C58 | 1.2 (5) | C129—C90—C91—C92 | −10 (3) |
C59—C58—C63—O27 | 177.9 (3) | C89—C90—C91—C92 | 1 (3) |
C57—C58—C63—O27 | 0.0 (5) | C131—C90—C91—C92 | 80.6 (17) |
C59—C58—C63—C62 | −1.5 (5) | C129—C90—C91—C132 | −43 (2) |
C57—C58—C63—C62 | −179.5 (3) | C89—C90—C91—C132 | −32 (2) |
C62—C63—O27—Al4 | −147.6 (3) | C131—C90—C91—C132 | 47.4 (13) |
C58—C63—O27—Al4 | 33.0 (4) | C131—C91—C92—C132 | 7.1 (19) |
O8—Al4—O27—C63 | 57.2 (3) | C130—C91—C92—C132 | −73 (3) |
O11—Al4—O27—C63 | 156.9 (3) | C90—C91—C92—C132 | −79 (2) |
O10—Al4—O27—C63 | −122.2 (2) | C131—C91—C92—C93 | 83 (2) |
N9—Al4—O27—C63 | −40.0 (3) | C130—C91—C92—C93 | 3 (3) |
Dy1—Al4—O27—C63 | −82.6 (3) | C90—C91—C92—C93 | −3 (2) |
C73—N11—C69—C70 | −1.6 (6) | C132—C91—C92—C93 | 76.1 (15) |
Al6—N11—C69—C70 | 168.8 (3) | C130—C91—C92—C131 | −80 (3) |
N11—C69—C70—C71 | −1.2 (6) | C90—C91—C92—C131 | −86 (2) |
C69—C70—C71—C72 | 2.3 (7) | C132—C91—C92—C131 | −7.1 (19) |
C70—C71—C72—C73 | −0.6 (7) | C131—C91—C92—C133 | 64 (2) |
C69—N11—C73—C72 | 3.4 (6) | C130—C91—C92—C133 | −16 (3) |
Al6—N11—C73—C72 | −166.8 (3) | C90—C91—C92—C133 | −22 (2) |
C71—C72—C73—N11 | −2.3 (7) | C132—C91—C92—C133 | 57.0 (12) |
N3—O7—Al4B—O27B | −2 (3) | C89—N15—C93—C133 | 101 (3) |
Dy1B—O7—Al4B—O27B | −142 (3) | C129—N15—C93—C133 | 112 (3) |
N3—O7—Al4B—O11B | −107.3 (6) | C89—N15—C93—N23 | 0 (100) |
Dy1B—O7—Al4B—O11B | 112.3 (6) | C129—N15—C93—N23 | 0 (100) |
N3—O7—Al4B—O10B | 171.1 (5) | C133—N15—C93—N23 | 0 (100) |
Dy1B—O7—Al4B—O10B | 30.8 (5) | C89—N15—C93—C92 | −5.2 (17) |
N3—O7—Al4B—N9B | 85.5 (8) | C129—N15—C93—C92 | 5.4 (19) |
Dy1B—O7—Al4B—N9B | −54.9 (7) | C133—N15—C93—C92 | −107 (3) |
N3—O7—Al4B—O8 | −6.4 (4) | C89—N15—C93—C132 | 39.1 (15) |
Dy1B—O7—Al4B—O8 | −146.73 (15) | C129—N15—C93—C132 | 49.7 (17) |
N3—O7—Al4B—Dy1B | 140.3 (4) | C133—N15—C93—C132 | −62 (2) |
Al4B—O10B—N4B—C22B | 9 (2) | C132—C92—C93—C133 | 6 (3) |
Dy1B—O10B—N4B—C22B | 113.7 (18) | C91—C92—C93—C133 | −83 (3) |
Al4B—O11B—C22B—N4B | −29 (3) | C131—C92—C93—C133 | −51 (3) |
Al4B—O11B—C22B—C23B | 156 (2) | C132—C92—C93—N15 | 93.2 (17) |
O10B—N4B—C22B—O11B | 13 (3) | C91—C92—C93—N15 | 5 (2) |
O10B—N4B—C22B—C23B | −172 (2) | C131—C92—C93—N15 | 37.1 (17) |
O11B—C22B—C23B—C24B | 19 (4) | C133—C92—C93—N15 | 88 (3) |
N4B—C22B—C23B—C24B | −156 (3) | C132—C92—C93—N23 | 93.2 (17) |
O11B—C22B—C23B—C28B | −158 (3) | C91—C92—C93—N23 | 5 (2) |
N4B—C22B—C23B—C28B | 27 (4) | C131—C92—C93—N23 | 37.1 (17) |
C28B—C23B—C24B—C25B | −7 (5) | C133—C92—C93—N23 | 88 (3) |
C22B—C23B—C24B—C25B | 176 (3) | C91—C92—C93—C132 | −88.1 (16) |
C23B—C24B—C25B—C26B | 16 (5) | C131—C92—C93—C132 | −56.1 (13) |
C24B—C25B—C26B—C27B | −17 (5) | C133—C92—C93—C132 | −6 (3) |
C25B—C26B—C27B—C28B | 7 (5) | N15—C89—N23—C129 | 0 (100) |
C24B—C23B—C28B—O12B | 178 (3) | C90—C89—N23—C129 | −55 (6) |
C22B—C23B—C28B—O12B | −5 (5) | C130—C89—N23—C129 | −60 (7) |
C24B—C23B—C28B—C27B | −3 (5) | N15—C89—N23—C133 | 0 (100) |
C22B—C23B—C28B—C27B | 174 (3) | C90—C89—N23—C133 | 28 (3) |
C26B—C27B—C28B—O12B | −178 (3) | C130—C89—N23—C133 | 23 (2) |
C26B—C27B—C28B—C23B | 3 (4) | N15—C89—N23—C93 | 0 (40) |
C23B—C28B—O12B—Al6 | 104 (3) | C90—C89—N23—C93 | 3 (2) |
C27B—C28B—O12B—Al6 | −75 (4) | C130—C89—N23—C93 | −2 (2) |
Al3—O25B—N9B—C57B | 17 (3) | C133—C93—N23—C89 | 101 (3) |
Dy1B—O25B—N9B—C57B | 174 (2) | N15—C93—N23—C89 | 0 (100) |
Al3—O25B—N9B—Al4B | −150.2 (14) | C92—C93—N23—C89 | −5.2 (17) |
Dy1B—O25B—N9B—Al4B | 7 (3) | C132—C93—N23—C89 | 39.1 (15) |
O6B—Al3—O26B—C57B | −164 (2) | C133—C93—N23—C129 | 112 (3) |
N2—Al3—O26B—C57B | 30 (6) | N15—C93—N23—C129 | 0 (67) |
O28—Al3—O26B—C57B | −73 (3) | C92—C93—N23—C129 | 5.4 (19) |
O25B—Al3—O26B—C57B | 19 (3) | C132—C93—N23—C129 | 49.7 (17) |
N10—Al3—O26B—C57B | 105 (3) | N15—C93—N23—C133 | 0 (100) |
O25B—N9B—C57B—O26B | −2 (5) | C92—C93—N23—C133 | −107 (3) |
Al4B—N9B—C57B—O26B | 163 (3) | C132—C93—N23—C133 | −62 (2) |
O25B—N9B—C57B—C58B | 176 (3) | C89—C90—C129—N23 | −92 (7) |
Al4B—N9B—C57B—C58B | −19 (5) | C91—C90—C129—N23 | 27 (4) |
Al3—O26B—C57B—N9B | −16 (5) | C131—C90—C129—N23 | −3 (4) |
Al3—O26B—C57B—C58B | 166 (2) | C89—C90—C129—N15 | −92 (7) |
N9B—C57B—C58B—C59B | 176 (3) | C91—C90—C129—N15 | 27 (4) |
O26B—C57B—C58B—C59B | −6 (5) | C131—C90—C129—N15 | −3 (4) |
N9B—C57B—C58B—C63B | −5 (5) | C89—C90—C129—C130 | −88 (19) |
O26B—C57B—C58B—C63B | 173 (3) | C91—C90—C129—C130 | 31 (16) |
C63B—C58B—C59B—C60B | 0 (5) | C131—C90—C129—C130 | 1 (16) |
C57B—C58B—C59B—C60B | 179 (3) | C89—N23—C129—C90 | 101 (8) |
C58B—C59B—C60B—C61B | 4 (5) | C133—N23—C129—C90 | −2 (4) |
C59B—C60B—C61B—C62B | −6 (5) | C93—N23—C129—C90 | −25 (4) |
C60B—C61B—C62B—C63B | 3 (5) | C89—N23—C129—N15 | 0 (100) |
C61B—C62B—C63B—O27B | −179 (3) | C133—N23—C129—N15 | 0 (100) |
C61B—C62B—C63B—C58B | 1 (4) | C93—N23—C129—N15 | 0 (100) |
C59B—C58B—C63B—O27B | 177 (3) | C89—N23—C129—C130 | 100 (8) |
C57B—C58B—C63B—O27B | −2 (4) | C133—N23—C129—C130 | −3 (4) |
C59B—C58B—C63B—C62B | −3 (4) | C93—N23—C129—C130 | −26 (4) |
C57B—C58B—C63B—C62B | 178 (3) | C89—N15—C129—C90 | 101 (8) |
C62B—C63B—O27B—Al4B | −147 (2) | C133—N15—C129—C90 | −2 (4) |
C58B—C63B—O27B—Al4B | 33 (4) | C93—N15—C129—C90 | −25 (4) |
O7—Al4B—O27B—C63B | 48 (4) | C89—N15—C129—N23 | 0 (100) |
O11B—Al4B—O27B—C63B | 154 (2) | C133—N15—C129—N23 | 0 (100) |
O10B—Al4B—O27B—C63B | −125.0 (19) | C93—N15—C129—N23 | 0 (100) |
N9B—Al4B—O27B—C63B | −41 (2) | C89—N15—C129—C130 | 100 (8) |
O8—Al4B—O27B—C63B | 52 (2) | C133—N15—C129—C130 | −3 (4) |
Dy1B—Al4B—O27B—C63B | −81 (2) | C93—N15—C129—C130 | −26 (4) |
O3—Al2—O17—C36 | 122.5 (2) | C131—C91—C130—C129 | −99 (3) |
O5—Al2—O17—C36 | −139.88 (19) | C90—C91—C130—C129 | 77 (14) |
O4—Al2—O17—C36 | −57.12 (19) | C92—C91—C130—C129 | −21 (4) |
O16—Al2—O17—C36 | 20.10 (19) | C132—C91—C130—C129 | −52 (3) |
N1—Al2—O17—C36 | 36.8 (7) | C90—C91—C130—C131 | 175 (13) |
Dy1B—Al2—O17—C36 | −14.1 (2) | C92—C91—C130—C131 | 77.6 (19) |
Dy1—Al2—O17—C36 | −16.5 (2) | C132—C91—C130—C131 | 46.1 (13) |
O20—Al5—O18—C42 | −104.6 (3) | C131—C91—C130—C89 | −88 (3) |
O13—Al5—O18—C42 | 79.5 (3) | C90—C91—C130—C89 | 87 (14) |
O14—Al5—O18—C42 | 161.2 (3) | C92—C91—C130—C89 | −11 (4) |
N6—Al5—O18—C42 | −4.7 (3) | C132—C91—C130—C89 | −42 (4) |
Dy1B—Al5—O18—C42 | 39.5 (4) | C90—C129—C130—C91 | −141 (20) |
Dy1—Al5—O18—C42 | 46.3 (4) | N23—C129—C130—C91 | 35 (5) |
O18—Al5—O20—C43 | 158.6 (2) | N15—C129—C130—C91 | 35 (5) |
O19—Al5—O20—C43 | −18.7 (2) | C90—C129—C130—C131 | −178 (20) |
O13—Al5—O20—C43 | −36.6 (5) | N23—C129—C130—C131 | −2 (5) |
O14—Al5—O20—C43 | −110.7 (2) | N15—C129—C130—C131 | −2 (5) |
N6—Al5—O20—C43 | 68.1 (2) | C90—C129—C130—C89 | 94 (19) |
Dy1B—Al5—O20—C43 | 6.4 (3) | N23—C129—C130—C89 | −89 (6) |
Dy1—Al5—O20—C43 | 0.6 (2) | N15—C129—C130—C89 | −89 (6) |
O23—Al6—O21—C49 | −163.4 (3) | N23—C89—C130—C91 | 11 (4) |
N7—Al6—O21—C49 | 18.0 (3) | N15—C89—C130—C91 | 11 (4) |
O29—Al6—O21—C49 | −70.1 (3) | C90—C89—C130—C91 | −141 (20) |
O12B—Al6—O21—C49 | 91.7 (6) | N23—C89—C130—C129 | 71 (5) |
N11—Al6—O21—C49 | 108.9 (3) | N15—C89—C130—C129 | 71 (5) |
O23—Al6—O22—N8 | 4.84 (17) | C90—C89—C130—C129 | −80 (18) |
N7—Al6—O22—N8 | −177.05 (17) | N23—C89—C130—C131 | −27 (4) |
O29—Al6—O22—N8 | −88.85 (17) | N15—C89—C130—C131 | −27 (4) |
O12B—Al6—O22—N8 | 109.3 (6) | C90—C89—C130—C131 | −178 (20) |
N11—Al6—O22—N8 | 92.04 (18) | C90—C91—C131—C130 | −0.4 (12) |
O23—Al6—O22—Dy1 | 172.68 (14) | C92—C91—C131—C130 | −120.4 (11) |
N7—Al6—O22—Dy1 | −9.21 (15) | C132—C91—C131—C130 | −115.5 (14) |
O29—Al6—O22—Dy1 | 78.99 (14) | C130—C91—C131—C132 | 115.5 (14) |
N11—Al6—O22—Dy1 | −100.12 (14) | C90—C91—C131—C132 | 115.1 (14) |
O23—Al6—O22—Dy1B | 164.68 (15) | C92—C91—C131—C132 | −4.9 (13) |
N7—Al6—O22—Dy1B | −17.22 (15) | C130—C91—C131—C92 | 120.4 (11) |
O29—Al6—O22—Dy1B | 70.98 (14) | C90—C91—C131—C92 | 120.0 (9) |
O12B—Al6—O22—Dy1B | −90.9 (6) | C132—C91—C131—C92 | 4.9 (13) |
O21—Al6—O23—C50 | 172.04 (19) | C130—C91—C131—C90 | 0.4 (12) |
O22—Al6—O23—C50 | −3.49 (19) | C92—C91—C131—C90 | −120.0 (8) |
O29—Al6—O23—C50 | 84.26 (19) | C132—C91—C131—C90 | −115.1 (14) |
O12B—Al6—O23—C50 | −96.2 (6) | C129—C130—C131—C91 | 99 (4) |
N11—Al6—O23—C50 | −99.6 (2) | C89—C130—C131—C91 | 110 (3) |
O2—Al1—O24—C56 | −59.7 (2) | C91—C130—C131—C132 | −92 (2) |
O9—Al1—O24—C56 | −148.4 (2) | C129—C130—C131—C132 | 6 (5) |
N3—Al1—O24—C56 | 127.3 (2) | C89—C130—C131—C132 | 18 (4) |
N8—Al1—O24—C56 | 35.4 (2) | C91—C130—C131—C92 | −55.8 (16) |
Al1—O1—N1—C1 | −11.5 (2) | C129—C130—C131—C92 | 43 (4) |
Dy1—O1—N1—C1 | −145.93 (17) | C89—C130—C131—C92 | 55 (3) |
Dy1B—O1—N1—C1 | −146.21 (18) | C132—C92—C131—C91 | −172 (2) |
Al1—O1—N1—Al2 | 168.97 (10) | C93—C92—C131—C91 | −110.4 (18) |
Dy1—O1—N1—Al2 | 34.53 (18) | C133—C92—C131—C91 | −124.0 (17) |
Dy1B—O1—N1—Al2 | 34.25 (18) | C132—C92—C131—C130 | −121 (2) |
Al2—O4—N2—C8B | 8.4 (2) | C93—C92—C131—C130 | −59 (2) |
Dy1B—O4—N2—C8B | 138.5 (2) | C91—C92—C131—C130 | 51 (2) |
Al2—O4—N2—C8 | 8.4 (2) | C133—C92—C131—C130 | −72.8 (18) |
Dy1—O4—N2—C8 | 139.11 (18) | C93—C92—C131—C132 | 61.8 (13) |
Al2—O4—N2—Al3 | −163.43 (11) | C91—C92—C131—C132 | 172 (2) |
Dy1B—O4—N2—Al3 | −33.4 (3) | C133—C92—C131—C132 | 48.2 (11) |
Dy1—O4—N2—Al3 | −32.8 (2) | C132—C92—C131—C90 | −120.9 (16) |
Al4B—O7—N3—C15 | 4.4 (5) | C93—C92—C131—C90 | −59.1 (15) |
Al4—O7—N3—C15 | 8.0 (2) | C91—C92—C131—C90 | 51.2 (14) |
Dy1—O7—N3—C15 | 137.73 (17) | C133—C92—C131—C90 | −72.7 (13) |
Dy1B—O7—N3—C15 | 140.36 (18) | C129—C90—C131—C91 | 99 (2) |
Al4B—O7—N3—Al1 | −175.1 (4) | C89—C90—C131—C91 | 111 (2) |
Al4—O7—N3—Al1 | −171.49 (10) | C129—C90—C131—C132 | 7 (3) |
Dy1—O7—N3—Al1 | −41.77 (19) | C89—C90—C131—C132 | 19 (3) |
Dy1B—O7—N3—Al1 | −39.14 (19) | C91—C90—C131—C132 | −92 (2) |
Al5—O13—N5—C29 | 6.4 (3) | C129—C90—C131—C92 | 43 (2) |
Dy1B—O13—N5—C29 | −105.2 (3) | C89—C90—C131—C92 | 55 (2) |
Dy1—O13—N5—C29 | −107.2 (3) | C91—C90—C131—C92 | −56.1 (15) |
Al2—O16—N6—C36 | 16.3 (3) | C93—C92—C132—C133 | −1.9 (9) |
Dy1B—O16—N6—C36 | 122.0 (2) | C91—C92—C132—C133 | 115.8 (10) |
Dy1—O16—N6—C36 | 122.6 (2) | C131—C92—C132—C133 | 119.7 (12) |
Al2—O16—N6—Al5 | −145.54 (13) | C93—C92—C132—C131 | −121.7 (10) |
Dy1B—O16—N6—Al5 | −39.77 (19) | C91—C92—C132—C131 | −3.9 (10) |
Dy1—O16—N6—Al5 | −39.21 (18) | C133—C92—C132—C131 | −119.7 (12) |
Al2—O16—N6—Dy1B | −105.78 (15) | C91—C92—C132—C93 | 117.8 (10) |
Al5—O19—N7—C43 | −17.7 (3) | C131—C92—C132—C93 | 121.7 (10) |
Dy1B—O19—N7—C43 | −132.3 (2) | C133—C92—C132—C93 | 1.9 (9) |
Dy1—O19—N7—C43 | −141.9 (2) | C93—C92—C132—C91 | −117.8 (10) |
Al5—O19—N7—Al6 | 150.36 (13) | C131—C92—C132—C91 | 3.9 (10) |
Dy1B—O19—N7—Al6 | 35.8 (3) | C133—C92—C132—C91 | −115.8 (10) |
Dy1—O19—N7—Al6 | 26.2 (3) | C91—C131—C132—C92 | 8 (2) |
Al6—O22—N8—C50 | −5.2 (3) | C130—C131—C132—C92 | 73 (3) |
Dy1—O22—N8—C50 | −174.68 (17) | C90—C131—C132—C92 | 73 (2) |
Dy1B—O22—N8—C50 | −165.56 (18) | C91—C131—C132—C133 | −72 (3) |
Al6—O22—N8—Al1 | 163.58 (12) | C130—C131—C132—C133 | −7 (4) |
Dy1—O22—N8—Al1 | −5.9 (2) | C92—C131—C132—C133 | −79.5 (19) |
Dy1B—O22—N8—Al1 | 3.3 (3) | C90—C131—C132—C133 | −7 (3) |
Al1—O2—C1—N1 | 7.5 (3) | C91—C131—C132—C93 | −50 (3) |
Al1—O2—C1—C2 | −172.67 (19) | C130—C131—C132—C93 | 16 (3) |
O1—N1—C1—O2 | 2.8 (3) | C92—C131—C132—C93 | −57.1 (14) |
Al2—N1—C1—O2 | −177.72 (18) | C90—C131—C132—C93 | 16 (3) |
O1—N1—C1—C2 | −177.0 (2) | C130—C131—C132—C91 | 65 (3) |
Al2—N1—C1—C2 | 2.4 (4) | C92—C131—C132—C91 | −8 (2) |
O2—C1—C2—C3 | −11.8 (4) | C90—C131—C132—C91 | 65 (2) |
N1—C1—C2—C3 | 168.1 (3) | C133—C93—C132—C92 | −175 (3) |
O2—C1—C2—C7 | 165.2 (3) | N15—C93—C132—C92 | −109.6 (14) |
N1—C1—C2—C7 | −15.0 (4) | N23—C93—C132—C92 | −109.6 (14) |
C7—C2—C3—C4 | −1.9 (5) | N15—C93—C132—C133 | 65 (2) |
C1—C2—C3—C4 | 175.1 (3) | N23—C93—C132—C133 | 65 (2) |
C2—C3—C4—C5 | −0.6 (5) | C92—C93—C132—C133 | 175 (3) |
C3—C4—C5—C6 | 2.1 (6) | C133—C93—C132—C131 | −111 (3) |
C4—C5—C6—C7 | −1.0 (6) | N15—C93—C132—C131 | −46 (2) |
Al2—O3—C7—C6 | −159.6 (2) | N23—C93—C132—C131 | −46 (2) |
Al2—O3—C7—C2 | 22.5 (4) | C92—C93—C132—C131 | 63.7 (16) |
C5—C6—C7—O3 | −179.5 (3) | C133—C93—C132—C91 | −129 (2) |
C5—C6—C7—C2 | −1.5 (5) | N15—C93—C132—C91 | −64.4 (13) |
C3—C2—C7—O3 | −179.1 (3) | N23—C93—C132—C91 | −64.4 (13) |
C1—C2—C7—O3 | 4.0 (4) | C92—C93—C132—C91 | 45.3 (9) |
C3—C2—C7—C6 | 3.0 (4) | C131—C91—C132—C92 | −171 (2) |
C1—C2—C7—C6 | −174.0 (3) | C130—C91—C132—C92 | 120 (2) |
Al2—O5—C8—N2 | −5.8 (3) | C90—C91—C132—C92 | 115.3 (17) |
Al2—O5—C8—C9 | 175.9 (8) | C131—C91—C132—C133 | 118 (2) |
O4—N2—C8—O5 | −1.8 (3) | C130—C91—C132—C133 | 48 (2) |
Al3—N2—C8—O5 | 168.92 (18) | C90—C91—C132—C133 | 44 (2) |
O4—N2—C8—C9 | 176.6 (8) | C92—C91—C132—C133 | −71.4 (15) |
Al3—N2—C8—C9 | −12.7 (8) | C130—C91—C132—C131 | −70 (2) |
O5—C8—C9—C10 | −2.9 (16) | C90—C91—C132—C131 | −74 (2) |
N2—C8—C9—C10 | 178.8 (8) | C92—C91—C132—C131 | 171 (2) |
O5—C8—C9—C14 | 174.3 (9) | C131—C91—C132—C93 | 135 (2) |
N2—C8—C9—C14 | −4.0 (16) | C130—C91—C132—C93 | 65 (2) |
C14—C9—C10—C11 | 0.4 (16) | C90—C91—C132—C93 | 61.0 (16) |
C8—C9—C10—C11 | 177.7 (8) | C92—C91—C132—C93 | −54.3 (12) |
C9—C10—C11—C12 | −0.2 (10) | N15—C93—C133—N23 | 0.000 (1) |
C10—C11—C12—C13 | −0.5 (6) | C92—C93—C133—N23 | 120.2 (13) |
C11—C12—C13—C14 | 0.9 (7) | C132—C93—C133—N23 | 123.9 (10) |
C12—C13—C14—O6 | 179.7 (4) | N23—C93—C133—N15 | 0.000 (1) |
C12—C13—C14—C9 | −0.7 (9) | C92—C93—C133—N15 | 120.2 (13) |
C10—C9—C14—O6 | 179.6 (8) | C132—C93—C133—N15 | 123.9 (10) |
C8—C9—C14—O6 | 2.5 (17) | N15—C93—C133—C132 | −123.9 (10) |
C10—C9—C14—C13 | 0.0 (16) | N23—C93—C133—C132 | −123.9 (10) |
C8—C9—C14—C13 | −177.1 (9) | C92—C93—C133—C132 | −3.6 (17) |
C13—C14—O6—Al3 | −163.9 (3) | N15—C93—C133—C92 | −120.2 (13) |
C9—C14—O6—Al3 | 16.6 (9) | N23—C93—C133—C92 | −120.2 (13) |
O26—Al3—O6—C14 | 154.8 (3) | C132—C93—C133—C92 | 3.6 (17) |
N2—Al3—O6—C14 | −24.1 (3) | C89—N23—C133—C93 | −91 (3) |
O28—Al3—O6—C14 | 64.0 (3) | C129—N23—C133—C93 | −78 (3) |
N10—Al3—O6—C14 | −114.8 (3) | C89—N23—C133—N15 | 0 (100) |
Al2—O5—C8B—N2 | −5.8 (3) | C129—N23—C133—N15 | 0 (100) |
Al2—O5—C8B—C9B | 172 (7) | C93—N23—C133—N15 | 0 (100) |
O4—N2—C8B—O5 | −1.8 (3) | C89—N23—C133—C132 | −11 (2) |
Al3—N2—C8B—O5 | 168.92 (18) | C129—N23—C133—C132 | 2 (3) |
O4—N2—C8B—C9B | −180 (7) | C93—N23—C133—C132 | 80 (3) |
Al3—N2—C8B—C9B | −9 (7) | C89—N23—C133—C92 | −45.5 (17) |
O5—C8B—C9B—C10B | −10 (14) | C129—N23—C133—C92 | −32 (2) |
N2—C8B—C9B—C10B | 168 (7) | C93—N23—C133—C92 | 45.2 (19) |
O5—C8B—C9B—C14B | −177 (8) | C89—N15—C133—C93 | −91 (3) |
N2—C8B—C9B—C14B | 1 (14) | C129—N15—C133—C93 | −78 (3) |
C14B—C9B—C10B—C11B | −8 (15) | C89—N15—C133—N23 | 0 (100) |
C8B—C9B—C10B—C11B | −176 (7) | C129—N15—C133—N23 | 0 (100) |
C9B—C10B—C11B—C12B | 7 (9) | C93—N15—C133—N23 | 0 (100) |
C10B—C11B—C12B—C13B | −4 (6) | C89—N15—C133—C132 | −11 (2) |
C11B—C12B—C13B—C14B | 3 (6) | C129—N15—C133—C132 | 2 (3) |
C12B—C13B—C14B—O6B | −175 (4) | C93—N15—C133—C132 | 80 (3) |
C12B—C13B—C14B—C9B | −4 (9) | C89—N15—C133—C92 | −45.5 (17) |
C10B—C9B—C14B—O6B | 176 (8) | C129—N15—C133—C92 | −32 (2) |
C8B—C9B—C14B—O6B | −16 (15) | C93—N15—C133—C92 | 45.2 (19) |
C10B—C9B—C14B—C13B | 7 (14) | C92—C132—C133—C93 | 5 (2) |
C8B—C9B—C14B—C13B | 174 (8) | C131—C132—C133—C93 | 79 (3) |
C13B—C14B—O6B—Al3 | −150 (3) | C91—C132—C133—C93 | 54 (3) |
C9B—C14B—O6B—Al3 | 40 (8) | C92—C132—C133—N23 | −72 (2) |
O26B—Al3—O6B—C14B | 147 (3) | C131—C132—C133—N23 | 2 (3) |
N2—Al3—O6B—C14B | −37 (2) | C93—C132—C133—N23 | −77 (2) |
O28—Al3—O6B—C14B | 51 (2) | C91—C132—C133—N23 | −22 (2) |
N10—Al3—O6B—C14B | −127 (2) | C92—C132—C133—N15 | −72 (2) |
Al4—O8—C15—N3 | −13.8 (3) | C131—C132—C133—N15 | 2 (3) |
Al4B—O8—C15—N3 | −7.3 (4) | C93—C132—C133—N15 | −77 (2) |
Al4—O8—C15—C16 | 164.02 (19) | C91—C132—C133—N15 | −22 (2) |
Al4B—O8—C15—C16 | 170.5 (3) | C131—C132—C133—C92 | 73.8 (19) |
O7—N3—C15—O8 | 3.6 (3) | C93—C132—C133—C92 | −5 (2) |
Al1—N3—C15—O8 | −177.00 (18) | C91—C132—C133—C92 | 49.3 (10) |
O7—N3—C15—C16 | −174.3 (2) | C132—C92—C133—C93 | −174 (3) |
Al1—N3—C15—C16 | 5.1 (4) | C91—C92—C133—C93 | 106 (3) |
O8—C15—C16—C17 | 11.8 (4) | C131—C92—C133—C93 | 133 (3) |
N3—C15—C16—C17 | −170.3 (2) | C132—C92—C133—N23 | 123.3 (18) |
O8—C15—C16—C21 | −164.7 (2) | C93—C92—C133—N23 | −63 (2) |
N3—C15—C16—C21 | 13.2 (4) | C91—C92—C133—N23 | 43.0 (17) |
C21—C16—C17—C18 | −2.6 (4) | C131—C92—C133—N23 | 70.0 (14) |
C15—C16—C17—C18 | −179.2 (3) | C132—C92—C133—N15 | 123.3 (18) |
C16—C17—C18—C19 | 0.1 (5) | C93—C92—C133—N15 | −63 (2) |
C17—C18—C19—C20 | 1.3 (5) | C91—C92—C133—N15 | 43.0 (17) |
C18—C19—C20—C21 | 0.0 (4) | C131—C92—C133—N15 | 70.0 (14) |
Al1—O9—C21—C20 | 144.77 (19) | C93—C92—C133—C132 | 174 (3) |
Al1—O9—C21—C16 | −37.4 (3) | C91—C92—C133—C132 | −80.3 (16) |
C19—C20—C21—O9 | 175.4 (2) | C131—C92—C133—C132 | −53.3 (13) |
C19—C20—C21—C16 | −2.5 (4) | C143—N25—C139—C140 | 0.0 |
C17—C16—C21—O9 | −174.1 (2) | N25—C139—C140—C141 | 0.0 |
C15—C16—C21—O9 | 2.3 (4) | C139—C140—C141—C142 | 0.0 |
C17—C16—C21—C20 | 3.8 (4) | C140—C141—C142—C143 | 0.0 |
C15—C16—C21—C20 | −179.8 (2) | C141—C142—C143—N25 | 0.0 |
Al5—O14—C29—N5 | −0.6 (4) | C139—N25—C143—C142 | 0.0 |
Al5—O14—C29—C30 | −178.7 (2) | C98—N16—C94—C95 | 0.4 (6) |
O13—N5—C29—O14 | −4.0 (4) | N16—C94—C95—C96 | −1.1 (6) |
O13—N5—C29—C30 | 174.2 (3) | C94—C95—C96—C97 | 1.2 (8) |
O14—C29—C30—C31 | 6.9 (5) | C95—C96—C97—C98 | −0.5 (9) |
N5—C29—C30—C31 | −171.1 (3) | C94—N16—C98—C97 | 0.2 (7) |
O14—C29—C30—C35 | −176.0 (3) | C96—C97—C98—N16 | −0.2 (9) |
N5—C29—C30—C35 | 5.9 (5) | C103—N17—C99—C100 | −2 (3) |
C35—C30—C31—C32 | 1.6 (6) | N17—C99—C100—C101 | −3 (3) |
C29—C30—C31—C32 | 178.8 (4) | C99—C100—C101—C102 | 12 (2) |
C30—C31—C32—C33 | −1.7 (7) | C100—C101—C102—C103 | −16 (2) |
C31—C32—C33—C34 | 0.9 (8) | C99—N17—C103—C102 | −3 (2) |
C32—C33—C34—C35 | −0.2 (8) | C101—C102—C103—N17 | 12 (2) |
C33—C34—C35—O15 | 178.8 (5) | C138—N24—C134—C135 | 6 (3) |
C33—C34—C35—C30 | 0.1 (7) | N24—C134—C135—C136 | 2 (3) |
C31—C30—C35—O15 | −179.6 (4) | C134—C135—C136—C137 | −18 (2) |
C29—C30—C35—O15 | 3.4 (6) | C135—C136—C137—C138 | 24 (2) |
C31—C30—C35—C34 | −0.8 (6) | C134—N24—C138—C137 | 2 (2) |
C29—C30—C35—C34 | −177.9 (4) | C136—C137—C138—N24 | −17 (2) |
Al2—O17—C36—N6 | −17.1 (3) | C108—N18—C104—C105 | −1.4 (8) |
Al2—O17—C36—C37 | 164.3 (2) | N18—C104—C105—C106 | 1.2 (8) |
O16—N6—C36—O17 | −0.1 (4) | C104—C105—C106—C107 | −0.6 (8) |
Al5—N6—C36—O17 | 160.0 (2) | C105—C106—C107—C108 | 0.4 (9) |
Dy1B—N6—C36—O17 | 52.1 (4) | C104—N18—C108—C107 | 1.2 (9) |
O16—N6—C36—C37 | 178.5 (2) | C106—C107—C108—N18 | −0.7 (11) |
Al5—N6—C36—C37 | −21.4 (4) | C113—N19—C109—C110 | 1.6 (8) |
Dy1B—N6—C36—C37 | −129.4 (2) | N19—C109—C110—C111 | −2.8 (8) |
O17—C36—C37—C38 | 8.3 (4) | C109—C110—C111—C112 | 1.5 (7) |
N6—C36—C37—C38 | −170.3 (3) | C110—C111—C112—C113 | 0.8 (6) |
O17—C36—C37—C42 | −171.4 (3) | C109—N19—C113—C112 | 0.9 (7) |
N6—C36—C37—C42 | 10.0 (5) | C111—C112—C113—N19 | −2.1 (7) |
C42—C37—C38—C39 | −1.5 (6) | C118—N20—C114—C115 | 0.0 (10) |
C36—C37—C38—C39 | 178.8 (4) | N20—C114—C115—C116 | 1.2 (11) |
C37—C38—C39—C40 | 0.3 (7) | C114—C115—C116—C117 | −0.5 (10) |
C38—C39—C40—C41 | 0.4 (8) | C115—C116—C117—C118 | −1.4 (11) |
C39—C40—C41—C42 | 0.1 (8) | C114—N20—C118—C117 | −2.0 (11) |
Al5—O18—C42—C37 | −3.2 (5) | C116—C117—C118—N20 | 2.7 (12) |
Al5—O18—C42—C41 | 178.1 (3) | C123—N21—C119—C120 | 0.0 |
C38—C37—C42—O18 | −176.9 (3) | N21—C119—C120—C121 | 0.0 |
C36—C37—C42—O18 | 2.8 (5) | C119—C120—C121—C122 | 0.0 |
C38—C37—C42—C41 | 1.8 (5) | C120—C121—C122—C123 | 0.0 |
C36—C37—C42—C41 | −178.4 (3) | C121—C122—C123—N21 | 0.0 |
C40—C41—C42—O18 | 177.6 (4) | C119—N21—C123—C122 | 0.0 |
D—H···A | D—H | H···A | D···A | D—H···A |
N4—H4N···O12 | 0.88 | 1.94 | 2.593 (4) | 129 |
O12—H12O···N15 | 0.84 | 1.82 | 2.609 (5) | 156 |
C62—H62···O17i | 0.95 | 2.52 | 3.334 (4) | 143 |
O15—H15···N14 | 0.84 | 1.89 | 2.713 (16) | 165 |
O15—H15···N22 | 0.84 | 1.71 | 2.529 (17) | 166 |
O28—H28A···N13 | 0.84 (2) | 1.80 (2) | 2.629 (3) | 174 (4) |
O29—H29A···O16 | 0.89 (2) | 1.85 (2) | 2.712 (3) | 163 (4) |
O29—H29B···N18 | 0.91 (2) | 1.89 (3) | 2.703 (4) | 148 (4) |
O30—H30A···N19 | 0.86 (2) | 2.10 (2) | 2.822 (7) | 141 (4) |
O30—H30B···N20 | 0.87 (2) | 2.17 (2) | 3.029 (12) | 167 (10) |
N5—H5N···O15 | 0.88 | 1.96 | 2.624 (4) | 131 |
C68—H68···O4 | 0.95 | 2.29 | 3.073 (4) | 140 |
N12—H12A···O9 | 0.88 | 1.79 | 2.625 (3) | 157 |
C74—H74···O28 | 0.95 | 2.47 | 3.396 (4) | 164 |
C130—H130···O18ii | 0.95 | 2.52 | 3.36 (2) | 149 |
N16—H16···O27 | 0.88 | 1.77 | 2.634 (4) | 168 |
C94—H94···O3i | 0.95 | 2.28 | 3.131 (4) | 149 |
Symmetry codes: (i) x+1, y, z; (ii) −x, −y+1, −z+1. |
(C5H6N)2[YbAl6(C7H6NO3)2(C7H4NO3)7(C5H5N)1.855(H2O)2]·7.386C5H5N·H2O | Z = 2 |
Mr = 2632.26 | F(000) = 2695.1 |
Triclinic, P1 | Dx = 1.499 Mg m−3 |
a = 13.7254 (6) Å | Mo Kα radiation, λ = 0.71073 Å |
b = 16.0597 (8) Å | Cell parameters from 9673 reflections |
c = 28.2523 (12) Å | θ = 2.4–30.6° |
α = 80.5334 (16)° | µ = 0.94 mm−1 |
β = 83.7992 (17)° | T = 150 K |
γ = 72.0307 (17)° | Block, colourless |
V = 5832.2 (5) Å3 | 0.21 × 0.20 × 0.16 mm |
Bruker AXS D8 Quest CMOS diffractometer | 33129 independent reflections |
Radiation source: fine focus sealed tube X-ray source | 26948 reflections with I > 2σ(I) |
Triumph curved graphite crystal monochromator | Rint = 0.043 |
Detector resolution: 10.4167 pixels mm-1 | θmax = 30.6°, θmin = 2.4° |
ω and phi scans | h = −16→19 |
Absorption correction: multi-scan (SADABS; Krause et al., 2015) | k = −22→22 |
Tmin = 0.226, Tmax = 0.266 | l = −40→39 |
103008 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)] = 0.048 | Hydrogen site location: mixed |
wR(F2) = 0.126 | H atoms treated by a mixture of independent and constrained refinement |
S = 1.03 | w = 1/[σ2(Fo2) + (0.0572P)2 + 8.2486P] where P = (Fo2 + 2Fc2)/3 |
33129 reflections | (Δ/σ)max = 0.001 |
2113 parameters | Δρmax = 1.27 e Å−3 |
2126 restraints | Δρmin = −1.15 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 structure was solved by isomorphous replacement from its Dy and Gd analogues, RR1_61 and RR1_65. A section of the main molecule is disordered induced by presence or absence of an aluminum coordinated pyridine ligand. In the absence of the pyridine moiety a salicylate ligand swings into the space otherwise occupied by the pyridine, and the phenol oxygen atom coordinates to the aluminum (Al6). The movement of the salicylate ligand induces shifts to the Yb ion, to the aluminum ion the other two oxygen atoms are coordinated to (Al4) and one of the other salicylate ligands coordinated to Al4. The substantial movement of the first salicylate ligand induces a shift of the solvate pyridine its phenol oxygen is hydrogen bonded to. Another solvate pyridine molecule (adjacent to the second disordered salicylate ligand) was included in the disorder. Atoms C24B and C27B were constrained to have identical ADPs. The two Yb ions were constrained to have identical ADPs. Equivalent sections of the two disordered moieties were restrained to have similar geometries. The minor solvate pyridine ring was constrained to resemble an ideal hexagon with C-C distances of 1.39 Angstrom. The major moiety solvate pyridine ring was refined as additionally disordered. The nitrogen atoms of these two moieties were constrained to share position and ADP. Its two moieties and the other disordered pyridyl ring were restrained to have similar geometries as another not disordered pyridine ring. Uij components of ADPs for disordered atoms closer to each other than 2.0 Angstrom were restrained to be similar. Subject to these conditions the occupancy ratio refined to 0.8181 (14) to 0.1819 (14). The occupancy rates for the additionally split ring are 0.391 (3) and 0.324 (3). Two other solvate pyridyl rings are independently disordered with a shared occupancy ratio (N14, N17 vs N22, N24). The disordered moieties were 14 restrained to have similar geometries as another not disordered pyridine ring. Uij components of ADPs for disordered atoms closer to each other than 2.0 Angstrom were restrained to be similar. Subject to these conditions the occupancy ratio for the one disordered in a general position refined to 0.473 (7) to 0.527 (7). Another solvate pyridyl ring is 1:1 disordered around an inversion center and partially occupied. The disordered moieties were restrained to have similar geometries as another not disordered pyridine ring. Uij components of ADPs for disordered atoms closer to each other than 2.0 Angstrom were restrained to be similar. Subject to these conditions the occupancy rate refined to two times 0.386 (5). Water H atom positions and some amine H atom positions were refined and O-H and selected N-H distances were restrained to 0.84 (2) and 0.88 (2) Angstrom, respectively. Some water, amine and phenol H atom positions were further restrained based on hydrogen bonding considerations (phenol H atoms were placed in calculated positions, but were allowed to rotate around the C-O axis). |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Al1 | −0.04092 (7) | 0.87325 (5) | 0.12675 (3) | 0.02231 (16) | |
Al2 | −0.32654 (7) | 0.92911 (6) | 0.23661 (3) | 0.02613 (17) | |
Al3 | −0.13066 (7) | 1.09896 (5) | 0.25917 (3) | 0.02484 (17) | |
Al5 | −0.15112 (9) | 0.75674 (6) | 0.36537 (3) | 0.0355 (2) | |
Al6 | −0.05717 (7) | 0.61729 (6) | 0.23439 (3) | 0.02670 (18) | |
O1 | −0.12608 (15) | 0.91200 (12) | 0.18188 (7) | 0.0236 (4) | |
O2 | −0.16813 (16) | 0.88859 (13) | 0.10279 (7) | 0.0263 (4) | |
O3 | −0.41286 (18) | 0.89282 (16) | 0.20612 (8) | 0.0358 (5) | |
O4 | −0.22893 (16) | 0.96625 (12) | 0.26319 (7) | 0.0242 (4) | |
O5 | −0.38462 (16) | 1.05214 (14) | 0.21910 (8) | 0.0292 (4) | |
O7 | 0.07372 (16) | 0.84698 (13) | 0.21019 (7) | 0.0271 (4) | |
O8 | 0.20070 (16) | 0.92781 (15) | 0.18155 (8) | 0.0308 (4) | |
O9 | −0.03867 (15) | 0.98390 (13) | 0.09081 (7) | 0.0245 (4) | |
Yb1 | −0.07121 (3) | 0.84942 (2) | 0.25794 (2) | 0.02054 (6) | 0.8181 (14) |
Al4 | 0.16863 (13) | 0.88039 (10) | 0.24265 (7) | 0.0214 (3) | 0.8181 (14) |
O10 | 0.1031 (2) | 0.81729 (18) | 0.29448 (12) | 0.0250 (6) | 0.8181 (14) |
N4 | 0.1641 (3) | 0.7317 (2) | 0.30375 (11) | 0.0297 (6) | 0.8181 (14) |
H4N | 0.144779 | 0.692667 | 0.325220 | 0.036* | 0.8181 (14) |
O11 | 0.2726 (2) | 0.77027 (17) | 0.24635 (10) | 0.0257 (5) | 0.8181 (14) |
C22 | 0.2529 (3) | 0.7109 (2) | 0.27896 (14) | 0.0284 (7) | 0.8181 (14) |
C23 | 0.3317 (3) | 0.6254 (2) | 0.29054 (15) | 0.0363 (8) | 0.8181 (14) |
C24 | 0.4242 (3) | 0.6105 (3) | 0.26345 (19) | 0.0427 (10) | 0.8181 (14) |
H24 | 0.432345 | 0.653073 | 0.236909 | 0.051* | 0.8181 (14) |
C25 | 0.5056 (4) | 0.5346 (3) | 0.2742 (2) | 0.0594 (13) | 0.8181 (14) |
H25 | 0.568649 | 0.524897 | 0.255279 | 0.071* | 0.8181 (14) |
C26 | 0.4923 (5) | 0.4734 (3) | 0.3134 (3) | 0.0678 (15) | 0.8181 (14) |
H26 | 0.547208 | 0.421272 | 0.321175 | 0.081* | 0.8181 (14) |
C27 | 0.4027 (5) | 0.4861 (3) | 0.3409 (2) | 0.0627 (14) | 0.8181 (14) |
H27 | 0.396019 | 0.443407 | 0.367683 | 0.075* | 0.8181 (14) |
C28 | 0.3196 (4) | 0.5624 (3) | 0.32993 (18) | 0.0483 (11) | 0.8181 (14) |
O12 | 0.2277 (3) | 0.5783 (2) | 0.35537 (14) | 0.0617 (10) | 0.8181 (14) |
H12O | 0.230346 | 0.537828 | 0.378599 | 0.093* | 0.8181 (14) |
O25 | −0.0424 (3) | 0.9832 (3) | 0.2648 (3) | 0.0231 (10) | 0.8181 (14) |
N9 | 0.0605 (3) | 0.9856 (2) | 0.26072 (14) | 0.0229 (8) | 0.8181 (14) |
O26 | −0.0160 (4) | 1.1305 (3) | 0.2675 (2) | 0.0288 (10) | 0.8181 (14) |
C57 | 0.0669 (3) | 1.0638 (3) | 0.26371 (14) | 0.0234 (8) | 0.8181 (14) |
C58 | 0.1686 (3) | 1.0780 (3) | 0.26207 (15) | 0.0275 (8) | 0.8181 (14) |
C59 | 0.1735 (3) | 1.1640 (3) | 0.25940 (16) | 0.0346 (9) | 0.8181 (14) |
H59 | 0.111912 | 1.211824 | 0.258205 | 0.042* | 0.8181 (14) |
C60 | 0.2667 (4) | 1.1807 (3) | 0.25845 (19) | 0.0440 (10) | 0.8181 (14) |
H60 | 0.269174 | 1.239661 | 0.256594 | 0.053* | 0.8181 (14) |
C61 | 0.3566 (4) | 1.1106 (4) | 0.26024 (19) | 0.0450 (10) | 0.8181 (14) |
H61 | 0.420842 | 1.121814 | 0.259619 | 0.054* | 0.8181 (14) |
C62 | 0.3536 (3) | 1.0251 (3) | 0.26292 (16) | 0.0352 (8) | 0.8181 (14) |
H62 | 0.415823 | 0.977951 | 0.263608 | 0.042* | 0.8181 (14) |
C63 | 0.2598 (3) | 1.0067 (3) | 0.26463 (14) | 0.0273 (7) | 0.8181 (14) |
O27 | 0.2599 (2) | 0.9221 (2) | 0.26888 (10) | 0.0262 (6) | 0.8181 (14) |
N11 | 0.0993 (3) | 0.5503 (2) | 0.24415 (13) | 0.0293 (7) | 0.8181 (14) |
C69 | 0.1251 (3) | 0.4813 (3) | 0.27911 (16) | 0.0394 (9) | 0.8181 (14) |
H69 | 0.073353 | 0.471252 | 0.302528 | 0.047* | 0.8181 (14) |
C70 | 0.2230 (4) | 0.4246 (3) | 0.28256 (19) | 0.0470 (10) | 0.8181 (14) |
H70 | 0.238353 | 0.377316 | 0.308316 | 0.056* | 0.8181 (14) |
C71 | 0.2979 (4) | 0.4367 (3) | 0.2486 (2) | 0.0482 (10) | 0.8181 (14) |
H71 | 0.365340 | 0.396862 | 0.249700 | 0.058* | 0.8181 (14) |
C72 | 0.2739 (4) | 0.5076 (4) | 0.21290 (18) | 0.0502 (11) | 0.8181 (14) |
H72 | 0.324770 | 0.518037 | 0.189070 | 0.060* | 0.8181 (14) |
C73 | 0.1740 (3) | 0.5639 (3) | 0.21215 (17) | 0.0417 (9) | 0.8181 (14) |
H73 | 0.158189 | 0.613897 | 0.187990 | 0.050* | 0.8181 (14) |
Yb1B | −0.09399 (13) | 0.84739 (13) | 0.26167 (7) | 0.02054 (6) | 0.1819 (14) |
Al4B | 0.1569 (6) | 0.8569 (4) | 0.2486 (3) | 0.0223 (13) | 0.1819 (14) |
O10B | 0.0848 (9) | 0.7940 (7) | 0.2981 (5) | 0.026 (2) | 0.1819 (14) |
N4B | 0.1209 (10) | 0.7068 (8) | 0.2912 (5) | 0.030 (2) | 0.1819 (14) |
H4B | 0.078 (6) | 0.676 (8) | 0.290 (6) | 0.037* | 0.1819 (14) |
O11B | 0.2491 (8) | 0.7406 (7) | 0.2467 (4) | 0.0245 (19) | 0.1819 (14) |
C22B | 0.2013 (11) | 0.6836 (8) | 0.2607 (6) | 0.031 (2) | 0.1819 (14) |
C23B | 0.2390 (11) | 0.5924 (9) | 0.2486 (7) | 0.038 (2) | 0.1819 (14) |
C24B | 0.3426 (11) | 0.5614 (10) | 0.2336 (7) | 0.0391 (17) | 0.1819 (14) |
H24B | 0.387124 | 0.595810 | 0.235214 | 0.047* | 0.1819 (14) |
C25B | 0.3810 (14) | 0.4804 (11) | 0.2164 (8) | 0.049 (3) | 0.1819 (14) |
H25B | 0.449327 | 0.460398 | 0.203115 | 0.059* | 0.1819 (14) |
C26B | 0.3141 (13) | 0.4310 (13) | 0.2198 (10) | 0.051 (3) | 0.1819 (14) |
H26B | 0.343384 | 0.370580 | 0.215761 | 0.062* | 0.1819 (14) |
C27B | 0.2138 (12) | 0.4584 (10) | 0.2280 (7) | 0.0391 (17) | 0.1819 (14) |
H27B | 0.170635 | 0.426218 | 0.221171 | 0.047* | 0.1819 (14) |
C28B | 0.1739 (11) | 0.5393 (10) | 0.2479 (7) | 0.039 (2) | 0.1819 (14) |
O12B | 0.0747 (10) | 0.5672 (9) | 0.2650 (6) | 0.037 (2) | 0.1819 (14) |
H12P | 0.069352 | 0.544469 | 0.293742 | 0.055* | 0.1819 (14) |
O25B | −0.0479 (14) | 0.9712 (11) | 0.2705 (15) | 0.022 (3) | 0.1819 (14) |
N9B | 0.0574 (11) | 0.9643 (8) | 0.2687 (8) | 0.023 (2) | 0.1819 (14) |
O26B | −0.0057 (17) | 1.1116 (11) | 0.2747 (10) | 0.022 (3) | 0.1819 (14) |
C57B | 0.0714 (12) | 1.0386 (10) | 0.2726 (8) | 0.025 (2) | 0.1819 (14) |
C58B | 0.1771 (11) | 1.0471 (10) | 0.2699 (8) | 0.026 (2) | 0.1819 (14) |
C59B | 0.1890 (13) | 1.1288 (12) | 0.2694 (8) | 0.035 (2) | 0.1819 (14) |
H59B | 0.130254 | 1.179307 | 0.268888 | 0.042* | 0.1819 (14) |
C60B | 0.2868 (13) | 1.1387 (12) | 0.2694 (8) | 0.039 (2) | 0.1819 (14) |
H60B | 0.295186 | 1.195468 | 0.268788 | 0.047* | 0.1819 (14) |
C61B | 0.3706 (13) | 1.0644 (13) | 0.2705 (8) | 0.039 (3) | 0.1819 (14) |
H61B | 0.437637 | 1.069979 | 0.270184 | 0.047* | 0.1819 (14) |
C62B | 0.3582 (12) | 0.9827 (12) | 0.2720 (7) | 0.033 (2) | 0.1819 (14) |
H62B | 0.417306 | 0.932475 | 0.273437 | 0.040* | 0.1819 (14) |
C63B | 0.2622 (11) | 0.9701 (11) | 0.2714 (7) | 0.026 (2) | 0.1819 (14) |
O27B | 0.2554 (9) | 0.8879 (8) | 0.2754 (5) | 0.025 (2) | 0.1819 (14) |
O13 | −0.11370 (19) | 0.86272 (14) | 0.34489 (7) | 0.0324 (5) | |
O14 | −0.0359 (2) | 0.73062 (17) | 0.40542 (9) | 0.0464 (6) | |
O15 | 0.0846 (4) | 0.9367 (3) | 0.40559 (15) | 0.0932 (14) | |
H15 | 0.098193 | 0.976183 | 0.417430 | 0.140* | |
O16 | −0.24018 (17) | 0.81870 (14) | 0.26900 (7) | 0.0292 (4) | |
O17 | −0.40691 (17) | 0.92421 (16) | 0.29449 (8) | 0.0332 (5) | |
O18 | −0.2411 (2) | 0.78753 (17) | 0.41566 (8) | 0.0457 (6) | |
O19 | −0.06286 (19) | 0.71750 (13) | 0.31142 (7) | 0.0321 (5) | |
O20 | −0.1570 (2) | 0.64113 (16) | 0.37475 (8) | 0.0459 (7) | |
O21 | −0.0856 (2) | 0.51349 (14) | 0.25011 (8) | 0.0355 (5) | |
O22 | −0.04363 (18) | 0.73095 (13) | 0.21439 (7) | 0.0312 (5) | |
O23 | −0.02988 (18) | 0.60566 (14) | 0.17045 (8) | 0.0319 (5) | |
O24 | 0.03731 (16) | 0.81787 (13) | 0.07812 (7) | 0.0261 (4) | |
O28 | −0.09387 (18) | 1.10333 (14) | 0.18847 (8) | 0.0309 (4) | |
H28A | −0.066 (3) | 1.143 (2) | 0.1766 (14) | 0.046* | |
H28B | −0.070 (3) | 1.0558 (18) | 0.1775 (15) | 0.046* | |
O29 | −0.2072 (2) | 0.67226 (17) | 0.22686 (10) | 0.0422 (6) | |
H29A | −0.226 (4) | 0.7271 (18) | 0.2360 (17) | 0.063* | |
H29B | −0.252 (3) | 0.666 (3) | 0.2057 (14) | 0.063* | |
O30 | 0.4147 (6) | 0.4636 (6) | 0.0132 (3) | 0.172 (3) | |
H30A | 0.437 (3) | 0.486 (7) | 0.034 (4) | 0.257* | |
H30B | 0.398 (9) | 0.416 (5) | 0.024 (5) | 0.257* | |
N1 | −0.22875 (19) | 0.91198 (16) | 0.17895 (8) | 0.0250 (5) | |
N2 | −0.24119 (18) | 1.05637 (15) | 0.24970 (9) | 0.0241 (5) | |
N3 | 0.06560 (19) | 0.88916 (15) | 0.16264 (8) | 0.0242 (5) | |
N5 | −0.0382 (2) | 0.86538 (19) | 0.37205 (10) | 0.0363 (6) | |
H5N | −0.017819 | 0.912849 | 0.369661 | 0.044* | |
N6 | −0.2648 (2) | 0.81431 (17) | 0.31999 (9) | 0.0308 (5) | |
N7 | −0.0814 (2) | 0.64186 (16) | 0.29948 (9) | 0.0337 (6) | |
N8 | −0.02648 (19) | 0.74791 (15) | 0.16365 (8) | 0.0254 (5) | |
C1 | −0.2429 (2) | 0.90087 (18) | 0.13547 (10) | 0.0252 (5) | |
C2 | −0.3454 (2) | 0.9027 (2) | 0.12375 (11) | 0.0288 (6) | |
C3 | −0.3630 (3) | 0.9075 (2) | 0.07532 (12) | 0.0348 (7) | |
H3 | −0.310739 | 0.913993 | 0.051318 | 0.042* | |
C4 | −0.4551 (3) | 0.9032 (3) | 0.06174 (13) | 0.0422 (8) | |
H4 | −0.466506 | 0.906923 | 0.028783 | 0.051* | |
C5 | −0.5302 (3) | 0.8931 (3) | 0.09724 (14) | 0.0438 (8) | |
H5 | −0.592682 | 0.887913 | 0.088436 | 0.053* | |
C6 | −0.5160 (3) | 0.8906 (3) | 0.14507 (13) | 0.0416 (8) | |
H6 | −0.569448 | 0.885013 | 0.168555 | 0.050* | |
C7 | −0.4235 (3) | 0.8961 (2) | 0.15973 (11) | 0.0328 (6) | |
C8 | −0.3257 (2) | 1.09669 (19) | 0.22724 (11) | 0.0263 (5) | 0.8181 (14) |
C9 | −0.3543 (4) | 1.1932 (3) | 0.2134 (2) | 0.0289 (12) | 0.8181 (14) |
C10 | −0.4438 (4) | 1.2331 (4) | 0.18837 (18) | 0.0352 (12) | 0.8181 (14) |
H10 | −0.481954 | 1.197455 | 0.180558 | 0.042* | 0.8181 (14) |
C11 | −0.4771 (4) | 1.3240 (3) | 0.17490 (19) | 0.0452 (12) | 0.8181 (14) |
H11 | −0.537364 | 1.350572 | 0.157750 | 0.054* | 0.8181 (14) |
C12 | −0.4213 (4) | 1.3758 (3) | 0.18675 (19) | 0.0448 (10) | 0.8181 (14) |
H12 | −0.443666 | 1.438044 | 0.177710 | 0.054* | 0.8181 (14) |
C13 | −0.3330 (4) | 1.3371 (3) | 0.21172 (17) | 0.0381 (10) | 0.8181 (14) |
H13 | −0.296271 | 1.373874 | 0.219604 | 0.046* | 0.8181 (14) |
C14 | −0.2961 (3) | 1.2453 (3) | 0.22571 (16) | 0.0296 (11) | 0.8181 (14) |
O6 | −0.21040 (17) | 1.21288 (13) | 0.24918 (8) | 0.0318 (5) | 0.8181 (14) |
C8B | −0.3257 (2) | 1.09669 (19) | 0.22724 (11) | 0.0263 (5) | 0.1819 (14) |
C9B | −0.341 (2) | 1.1912 (11) | 0.2066 (12) | 0.031 (3) | 0.1819 (14) |
C10B | −0.4243 (18) | 1.2351 (14) | 0.1780 (10) | 0.034 (3) | 0.1819 (14) |
H10B | −0.467010 | 1.202757 | 0.170775 | 0.041* | 0.1819 (14) |
C11B | −0.4465 (17) | 1.3252 (13) | 0.1597 (9) | 0.043 (3) | 0.1819 (14) |
H11B | −0.505216 | 1.353424 | 0.141598 | 0.052* | 0.1819 (14) |
C12B | −0.3828 (16) | 1.3731 (12) | 0.1679 (8) | 0.044 (3) | 0.1819 (14) |
H12B | −0.394887 | 1.433020 | 0.153698 | 0.053* | 0.1819 (14) |
C13B | −0.3008 (16) | 1.3325 (12) | 0.1972 (8) | 0.039 (3) | 0.1819 (14) |
H13B | −0.258922 | 1.365838 | 0.204102 | 0.046* | 0.1819 (14) |
C14B | −0.2797 (18) | 1.2429 (12) | 0.2166 (9) | 0.033 (3) | 0.1819 (14) |
O6B | −0.21040 (17) | 1.21288 (13) | 0.24918 (8) | 0.0318 (5) | 0.1819 (14) |
C15 | 0.1337 (2) | 0.93221 (19) | 0.15125 (10) | 0.0263 (6) | |
C16 | 0.1310 (2) | 0.98785 (19) | 0.10420 (10) | 0.0266 (6) | |
C17 | 0.2117 (2) | 1.0233 (2) | 0.08908 (11) | 0.0330 (6) | |
H17 | 0.267322 | 1.010252 | 0.109111 | 0.040* | |
C18 | 0.2126 (3) | 1.0773 (2) | 0.04544 (12) | 0.0358 (7) | |
H18 | 0.268098 | 1.101203 | 0.035662 | 0.043* | |
C19 | 0.1312 (3) | 1.0960 (2) | 0.01625 (11) | 0.0324 (6) | |
H19 | 0.131810 | 1.131485 | −0.014134 | 0.039* | |
C20 | 0.0487 (2) | 1.06301 (19) | 0.03128 (10) | 0.0262 (5) | |
H20 | −0.006647 | 1.076851 | 0.011002 | 0.031* | |
C21 | 0.0454 (2) | 1.00953 (18) | 0.07588 (10) | 0.0234 (5) | |
C29 | 0.0024 (3) | 0.7940 (2) | 0.40177 (12) | 0.0421 (8) | |
C30 | 0.0921 (3) | 0.7866 (3) | 0.42913 (14) | 0.0516 (10) | |
C31 | 0.1403 (4) | 0.7050 (4) | 0.45400 (18) | 0.0702 (15) | |
H31 | 0.114699 | 0.656511 | 0.453624 | 0.084* | |
C32 | 0.2265 (5) | 0.6931 (4) | 0.4798 (2) | 0.0844 (18) | |
H32 | 0.258428 | 0.637119 | 0.497289 | 0.101* | |
C33 | 0.2637 (5) | 0.7613 (5) | 0.4796 (2) | 0.0854 (19) | |
H33 | 0.322567 | 0.752876 | 0.496847 | 0.103* | |
C34 | 0.2188 (4) | 0.8420 (5) | 0.45534 (19) | 0.0786 (16) | |
H34 | 0.246539 | 0.889247 | 0.455827 | 0.094* | |
C35 | 0.1318 (4) | 0.8569 (4) | 0.42945 (16) | 0.0632 (12) | |
C36 | −0.3535 (3) | 0.8724 (2) | 0.32876 (11) | 0.0337 (7) | |
C37 | −0.3963 (3) | 0.8808 (2) | 0.37885 (12) | 0.0397 (8) | |
C38 | −0.4968 (3) | 0.9354 (3) | 0.38552 (15) | 0.0525 (10) | |
H38 | −0.534234 | 0.965579 | 0.358234 | 0.063* | |
C39 | −0.5429 (4) | 0.9463 (4) | 0.43125 (17) | 0.0671 (13) | |
H39 | −0.611175 | 0.983412 | 0.435440 | 0.081* | |
C40 | −0.4869 (5) | 0.9019 (4) | 0.47063 (16) | 0.0713 (14) | |
H40 | −0.517528 | 0.908613 | 0.502126 | 0.086* | |
C41 | −0.3879 (4) | 0.8484 (3) | 0.46485 (15) | 0.0638 (13) | |
H41 | −0.351919 | 0.818555 | 0.492588 | 0.077* | |
C42 | −0.3379 (4) | 0.8365 (2) | 0.41890 (12) | 0.0460 (9) | |
C43 | −0.1290 (3) | 0.6050 (2) | 0.33577 (11) | 0.0375 (7) | |
C44 | −0.1534 (3) | 0.5228 (2) | 0.33233 (12) | 0.0391 (8) | |
C45 | −0.1984 (4) | 0.4834 (2) | 0.37322 (14) | 0.0526 (11) | |
H45 | −0.211957 | 0.510087 | 0.401799 | 0.063* | |
C46 | −0.2234 (4) | 0.4065 (3) | 0.37288 (16) | 0.0626 (13) | |
H46 | −0.252829 | 0.380017 | 0.401078 | 0.075* | |
C47 | −0.2051 (4) | 0.3681 (3) | 0.33067 (16) | 0.0545 (11) | |
H47 | −0.223613 | 0.316061 | 0.329840 | 0.065* | |
C48 | −0.1602 (3) | 0.4055 (2) | 0.29015 (14) | 0.0440 (9) | |
H48 | −0.147916 | 0.378422 | 0.261735 | 0.053* | |
C49 | −0.1320 (3) | 0.4832 (2) | 0.28986 (12) | 0.0361 (7) | |
C50 | −0.0190 (2) | 0.67730 (18) | 0.14440 (10) | 0.0249 (5) | |
C51 | 0.0097 (2) | 0.6754 (2) | 0.09269 (11) | 0.0298 (6) | |
C52 | 0.0129 (4) | 0.5992 (3) | 0.07354 (14) | 0.0496 (10) | |
H52 | −0.013309 | 0.555603 | 0.092746 | 0.059* | |
C53 | 0.0528 (4) | 0.5863 (3) | 0.02778 (15) | 0.0588 (12) | |
H53 | 0.054967 | 0.534064 | 0.015495 | 0.071* | |
C54 | 0.0901 (3) | 0.6505 (2) | −0.00028 (13) | 0.0442 (8) | |
H54 | 0.120690 | 0.641078 | −0.031522 | 0.053* | |
C55 | 0.0832 (3) | 0.7275 (2) | 0.01675 (11) | 0.0325 (6) | |
H55 | 0.106990 | 0.771627 | −0.003434 | 0.039* | |
C56 | 0.0416 (2) | 0.74267 (18) | 0.06356 (10) | 0.0257 (5) | |
N10 | −0.1705 (2) | 1.08997 (17) | 0.33428 (10) | 0.0338 (6) | |
C64 | −0.1319 (3) | 1.1308 (3) | 0.36193 (14) | 0.0488 (9) | |
H64 | −0.084255 | 1.161170 | 0.347704 | 0.059* | |
C65 | −0.1593 (5) | 1.1303 (4) | 0.41073 (16) | 0.0694 (14) | |
H65 | −0.130646 | 1.159692 | 0.429533 | 0.083* | |
C66 | −0.2291 (5) | 1.0862 (3) | 0.43167 (15) | 0.0711 (15) | |
H66 | −0.249157 | 1.085636 | 0.464944 | 0.085* | |
C67 | −0.2684 (4) | 1.0439 (3) | 0.40414 (14) | 0.0619 (13) | |
H67 | −0.315974 | 1.013049 | 0.417704 | 0.074* | |
C68 | −0.2370 (3) | 1.0472 (2) | 0.35556 (13) | 0.0438 (8) | |
H68 | −0.264199 | 1.017343 | 0.336352 | 0.053* | |
N12 | −0.2038 (2) | 1.1054 (2) | 0.06042 (12) | 0.0461 (8) | |
H12A | −0.157464 | 1.055084 | 0.069616 | 0.055* | |
C74 | −0.2342 (3) | 1.1660 (3) | 0.08932 (15) | 0.0562 (11) | |
H74 | −0.207476 | 1.153952 | 0.120201 | 0.067* | |
C75 | −0.3028 (4) | 1.2454 (3) | 0.07591 (18) | 0.0614 (12) | |
H75 | −0.323501 | 1.288926 | 0.096997 | 0.074* | |
C76 | −0.3422 (4) | 1.2623 (3) | 0.03144 (18) | 0.0625 (12) | |
H76 | −0.389003 | 1.318103 | 0.020962 | 0.075* | |
C77 | −0.3126 (3) | 1.1967 (4) | 0.00234 (16) | 0.0625 (12) | |
H77 | −0.341206 | 1.205954 | −0.027938 | 0.075* | |
C78 | −0.2420 (3) | 1.1186 (3) | 0.01731 (17) | 0.0558 (10) | |
H78 | −0.219981 | 1.073615 | −0.002866 | 0.067* | |
N13 | −0.0147 (3) | 1.23113 (19) | 0.15011 (11) | 0.0417 (7) | |
C79 | −0.0253 (3) | 1.2908 (2) | 0.17981 (15) | 0.0487 (9) | |
H79 | −0.061736 | 1.283754 | 0.210035 | 0.058* | |
C80 | 0.0130 (3) | 1.3610 (2) | 0.16919 (16) | 0.0505 (10) | |
H80 | 0.003989 | 1.401684 | 0.191332 | 0.061* | |
C81 | 0.0649 (4) | 1.3706 (3) | 0.1255 (2) | 0.0656 (13) | |
H81 | 0.093021 | 1.418578 | 0.116797 | 0.079* | |
C82 | 0.0763 (4) | 1.3099 (4) | 0.09403 (18) | 0.0713 (14) | |
H82 | 0.111735 | 1.315817 | 0.063452 | 0.086* | |
C83 | 0.0355 (3) | 1.2413 (3) | 0.10792 (14) | 0.0508 (9) | |
H83 | 0.043514 | 1.199522 | 0.086510 | 0.061* | |
N14 | 0.132 (2) | 1.0829 (12) | 0.4242 (6) | 0.089 (2) | 0.473 (7) |
C84 | 0.127 (3) | 1.1113 (13) | 0.4669 (6) | 0.092 (3) | 0.473 (7) |
H84 | 0.132636 | 1.070329 | 0.495571 | 0.110* | 0.473 (7) |
C85 | 0.1151 (14) | 1.1971 (10) | 0.4695 (5) | 0.097 (3) | 0.473 (7) |
H85 | 0.118193 | 1.214781 | 0.499670 | 0.117* | 0.473 (7) |
C86 | 0.0985 (15) | 1.2584 (10) | 0.4297 (5) | 0.111 (3) | 0.473 (7) |
H86 | 0.087778 | 1.318799 | 0.432319 | 0.134* | 0.473 (7) |
C87 | 0.0970 (15) | 1.2333 (10) | 0.3848 (5) | 0.109 (3) | 0.473 (7) |
H87 | 0.082130 | 1.274900 | 0.356545 | 0.131* | 0.473 (7) |
C88 | 0.1185 (15) | 1.1445 (10) | 0.3847 (5) | 0.102 (3) | 0.473 (7) |
H88 | 0.124603 | 1.124397 | 0.354429 | 0.123* | 0.473 (7) |
N22 | 0.128 (2) | 1.0652 (13) | 0.4296 (6) | 0.095 (3) | 0.527 (7) |
C124 | 0.122 (2) | 1.0946 (14) | 0.4724 (6) | 0.096 (3) | 0.527 (7) |
H124 | 0.088957 | 1.068030 | 0.499152 | 0.116* | 0.527 (7) |
C125 | 0.1610 (13) | 1.1592 (10) | 0.4798 (5) | 0.098 (3) | 0.527 (7) |
H125 | 0.161473 | 1.173005 | 0.511193 | 0.118* | 0.527 (7) |
C126 | 0.1995 (13) | 1.2039 (10) | 0.4402 (4) | 0.111 (3) | 0.527 (7) |
H126 | 0.229974 | 1.247967 | 0.443921 | 0.134* | 0.527 (7) |
C127 | 0.1937 (14) | 1.1842 (10) | 0.3946 (4) | 0.112 (3) | 0.527 (7) |
H127 | 0.202694 | 1.223012 | 0.366396 | 0.135* | 0.527 (7) |
C128 | 0.1744 (14) | 1.1071 (10) | 0.3924 (5) | 0.105 (3) | 0.527 (7) |
H128 | 0.194255 | 1.081149 | 0.363580 | 0.126* | 0.527 (7) |
N15 | 0.1794 (5) | 0.4684 (4) | 0.42411 (18) | 0.0753 (13) | 0.427 (3) |
C89 | 0.2285 (14) | 0.4309 (15) | 0.4625 (6) | 0.077 (3) | 0.427 (3) |
H89 | 0.295630 | 0.436279 | 0.462182 | 0.093* | 0.427 (3) |
C90 | 0.1975 (13) | 0.3853 (18) | 0.5030 (7) | 0.087 (3) | 0.427 (3) |
H90 | 0.238563 | 0.360206 | 0.529804 | 0.105* | 0.427 (3) |
C91 | 0.0978 (12) | 0.3792 (11) | 0.5011 (5) | 0.096 (3) | 0.427 (3) |
H91 | 0.067992 | 0.350129 | 0.528141 | 0.115* | 0.427 (3) |
C92 | 0.0407 (12) | 0.4158 (11) | 0.4594 (5) | 0.100 (3) | 0.427 (3) |
H92 | −0.024577 | 0.407960 | 0.457649 | 0.120* | 0.427 (3) |
C93 | 0.0818 (10) | 0.4623 (11) | 0.4221 (5) | 0.096 (3) | 0.427 (3) |
H93 | 0.043383 | 0.490436 | 0.394797 | 0.115* | 0.427 (3) |
N23 | 0.1794 (5) | 0.4684 (4) | 0.42411 (18) | 0.0753 (13) | 0.391 (3) |
C129 | 0.2246 (14) | 0.4188 (16) | 0.4624 (6) | 0.075 (3) | 0.391 (3) |
H129 | 0.297410 | 0.397381 | 0.459289 | 0.090* | 0.391 (3) |
C130 | 0.1804 (13) | 0.3945 (19) | 0.5057 (7) | 0.081 (3) | 0.391 (3) |
H130 | 0.219317 | 0.355663 | 0.530691 | 0.097* | 0.391 (3) |
C131 | 0.0742 (12) | 0.4302 (11) | 0.5111 (5) | 0.091 (3) | 0.391 (3) |
H131 | 0.037441 | 0.417863 | 0.540531 | 0.109* | 0.391 (3) |
C132 | 0.0233 (12) | 0.4849 (12) | 0.4719 (5) | 0.097 (3) | 0.391 (3) |
H132 | −0.049265 | 0.508792 | 0.474274 | 0.116* | 0.391 (3) |
C133 | 0.0770 (9) | 0.5040 (11) | 0.4303 (5) | 0.086 (3) | 0.391 (3) |
H133 | 0.041126 | 0.543863 | 0.404776 | 0.103* | 0.391 (3) |
N25 | 0.076 (2) | 0.4201 (16) | 0.3605 (6) | 0.112 (4) | 0.1819 (14) |
C139 | 0.1416 (19) | 0.4411 (15) | 0.3874 (8) | 0.095 (3) | 0.1819 (14) |
H139 | 0.183287 | 0.476648 | 0.372424 | 0.113* | 0.1819 (14) |
C140 | 0.1467 (19) | 0.4099 (16) | 0.4363 (8) | 0.091 (3) | 0.1819 (14) |
H140 | 0.191789 | 0.424261 | 0.454669 | 0.109* | 0.1819 (14) |
C141 | 0.086 (2) | 0.3579 (17) | 0.4582 (6) | 0.102 (4) | 0.1819 (14) |
H141 | 0.089229 | 0.336590 | 0.491616 | 0.122* | 0.1819 (14) |
C142 | 0.020 (2) | 0.3369 (17) | 0.4313 (9) | 0.107 (5) | 0.1819 (14) |
H142 | −0.021832 | 0.301305 | 0.446318 | 0.128* | 0.1819 (14) |
C143 | 0.0148 (19) | 0.3680 (17) | 0.3825 (9) | 0.112 (6) | 0.1819 (14) |
H143 | −0.030336 | 0.353691 | 0.364073 | 0.134* | 0.1819 (14) |
N16 | 0.4145 (3) | 0.8007 (2) | 0.31105 (12) | 0.0499 (8) | |
H16 | 0.368597 | 0.843712 | 0.294832 | 0.060* | |
C94 | 0.5087 (3) | 0.7697 (3) | 0.29014 (15) | 0.0501 (9) | |
H94 | 0.524894 | 0.794679 | 0.258529 | 0.060* | |
C95 | 0.5810 (4) | 0.7025 (3) | 0.31416 (18) | 0.0589 (11) | |
H95 | 0.647360 | 0.679184 | 0.299435 | 0.071* | |
C96 | 0.5555 (4) | 0.6689 (4) | 0.3604 (2) | 0.0781 (16) | |
H96 | 0.605469 | 0.622917 | 0.378015 | 0.094* | |
C97 | 0.4585 (5) | 0.7014 (4) | 0.3814 (2) | 0.093 (2) | |
H97 | 0.440696 | 0.677878 | 0.413077 | 0.112* | |
C98 | 0.3881 (4) | 0.7687 (3) | 0.35534 (17) | 0.0653 (13) | |
H98 | 0.320775 | 0.792387 | 0.368987 | 0.078* | |
N17 | 0.4593 (12) | 1.2702 (13) | 0.4156 (7) | 0.091 (3) | 0.473 (7) |
C99 | 0.5467 (16) | 1.2688 (19) | 0.3902 (8) | 0.084 (3) | 0.473 (7) |
H99 | 0.592545 | 1.294025 | 0.401373 | 0.101* | 0.473 (7) |
C100 | 0.5731 (18) | 1.2321 (16) | 0.3484 (6) | 0.086 (3) | 0.473 (7) |
H100 | 0.633760 | 1.235309 | 0.329420 | 0.103* | 0.473 (7) |
C101 | 0.5101 (16) | 1.1914 (14) | 0.3350 (6) | 0.090 (3) | 0.473 (7) |
H101 | 0.532677 | 1.153412 | 0.310970 | 0.108* | 0.473 (7) |
C102 | 0.4104 (13) | 1.2057 (12) | 0.3571 (6) | 0.100 (3) | 0.473 (7) |
H102 | 0.358740 | 1.191919 | 0.342788 | 0.119* | 0.473 (7) |
C103 | 0.3897 (13) | 1.2399 (12) | 0.3996 (6) | 0.095 (3) | 0.473 (7) |
H103 | 0.326564 | 1.242194 | 0.417635 | 0.114* | 0.473 (7) |
N24 | 0.4949 (11) | 1.2571 (12) | 0.4167 (6) | 0.095 (3) | 0.527 (7) |
C134 | 0.5681 (15) | 1.2689 (17) | 0.3847 (7) | 0.084 (3) | 0.527 (7) |
H134 | 0.617331 | 1.293631 | 0.393238 | 0.100* | 0.527 (7) |
C135 | 0.5752 (17) | 1.2468 (15) | 0.3398 (6) | 0.089 (3) | 0.527 (7) |
H135 | 0.628578 | 1.256270 | 0.317266 | 0.107* | 0.527 (7) |
C136 | 0.5066 (16) | 1.2114 (12) | 0.3274 (5) | 0.089 (3) | 0.527 (7) |
H136 | 0.500745 | 1.208295 | 0.294612 | 0.106* | 0.527 (7) |
C137 | 0.4433 (12) | 1.1789 (11) | 0.3636 (5) | 0.101 (3) | 0.527 (7) |
H137 | 0.411838 | 1.135855 | 0.359158 | 0.121* | 0.527 (7) |
C138 | 0.4305 (12) | 1.2141 (11) | 0.4057 (5) | 0.096 (3) | 0.527 (7) |
H138 | 0.375095 | 1.208335 | 0.427886 | 0.116* | 0.527 (7) |
N18 | −0.2585 (3) | 0.6305 (3) | 0.14619 (15) | 0.0630 (10) | |
C104 | −0.2298 (4) | 0.5410 (3) | 0.1488 (2) | 0.0679 (13) | |
H104 | −0.208761 | 0.507195 | 0.178776 | 0.082* | |
C105 | −0.2287 (5) | 0.4968 (4) | 0.1124 (2) | 0.0747 (14) | |
H105 | −0.210670 | 0.434103 | 0.117284 | 0.090* | |
C106 | −0.2536 (4) | 0.5428 (4) | 0.0685 (2) | 0.0747 (15) | |
H106 | −0.250366 | 0.512842 | 0.041815 | 0.090* | |
C107 | −0.2847 (5) | 0.6369 (4) | 0.0631 (2) | 0.0812 (16) | |
H107 | −0.303966 | 0.673058 | 0.033450 | 0.097* | |
C108 | −0.2842 (5) | 0.6700 (5) | 0.1039 (2) | 0.100 (2) | |
H108 | −0.306522 | 0.732685 | 0.100941 | 0.120* | |
N19 | 0.3769 (4) | 0.5758 (3) | 0.08478 (18) | 0.0754 (12) | |
C109 | 0.4537 (4) | 0.5945 (3) | 0.09772 (19) | 0.0652 (12) | |
H109 | 0.519910 | 0.558464 | 0.088423 | 0.078* | |
C110 | 0.4508 (5) | 0.6611 (5) | 0.1237 (2) | 0.0857 (19) | |
H110 | 0.510626 | 0.670014 | 0.133281 | 0.103* | |
C111 | 0.3447 (4) | 0.7179 (3) | 0.13515 (16) | 0.0598 (11) | |
H111 | 0.332169 | 0.766827 | 0.152180 | 0.072* | |
C112 | 0.2683 (3) | 0.6954 (3) | 0.11994 (17) | 0.0550 (10) | |
H112 | 0.199235 | 0.729453 | 0.125971 | 0.066* | |
C113 | 0.2882 (4) | 0.6251 (3) | 0.0962 (2) | 0.0698 (13) | |
H113 | 0.230937 | 0.611234 | 0.087139 | 0.084* | |
N20 | 0.3916 (5) | 0.2872 (5) | 0.0601 (3) | 0.1070 (19) | |
C114 | 0.4394 (6) | 0.2036 (7) | 0.0553 (3) | 0.111 (3) | |
H114 | 0.479852 | 0.190464 | 0.026477 | 0.133* | |
C115 | 0.4327 (6) | 0.1330 (6) | 0.0914 (4) | 0.118 (3) | |
H115 | 0.469829 | 0.073649 | 0.087640 | 0.142* | |
C116 | 0.3714 (6) | 0.1526 (6) | 0.1317 (3) | 0.100 (2) | |
H116 | 0.363955 | 0.107325 | 0.156787 | 0.120* | |
C117 | 0.3212 (7) | 0.2390 (7) | 0.1350 (3) | 0.118 (3) | |
H117 | 0.277176 | 0.254179 | 0.162553 | 0.141* | |
C118 | 0.3327 (5) | 0.3035 (6) | 0.0997 (3) | 0.102 (2) | |
H118 | 0.296957 | 0.363129 | 0.103446 | 0.122* | |
N21 | 0.4232 (16) | 0.4639 (13) | 0.5240 (8) | 0.084 (4) | 0.386 (5) |
C119 | 0.4662 (18) | 0.4480 (16) | 0.4806 (9) | 0.077 (5) | 0.386 (5) |
H119 | 0.450003 | 0.407394 | 0.464121 | 0.093* | 0.386 (5) |
C120 | 0.533 (3) | 0.491 (2) | 0.4610 (11) | 0.085 (5) | 0.386 (5) |
H120 | 0.572357 | 0.474661 | 0.432323 | 0.102* | 0.386 (5) |
C121 | 0.5484 (18) | 0.5602 (16) | 0.4813 (9) | 0.084 (5) | 0.386 (5) |
H121 | 0.586848 | 0.597364 | 0.464736 | 0.101* | 0.386 (5) |
C122 | 0.5043 (16) | 0.5702 (15) | 0.5259 (9) | 0.072 (5) | 0.386 (5) |
H122 | 0.510995 | 0.615470 | 0.542031 | 0.087* | 0.386 (5) |
C123 | 0.453 (3) | 0.517 (2) | 0.5465 (9) | 0.075 (5) | 0.386 (5) |
H123 | 0.434815 | 0.516190 | 0.580028 | 0.090* | 0.386 (5) |
U11 | U22 | U33 | U12 | U13 | U23 | |
Al1 | 0.0268 (4) | 0.0217 (4) | 0.0182 (4) | −0.0045 (3) | −0.0042 (3) | −0.0056 (3) |
Al2 | 0.0284 (4) | 0.0318 (4) | 0.0220 (4) | −0.0132 (4) | −0.0011 (3) | −0.0064 (3) |
Al3 | 0.0268 (4) | 0.0234 (4) | 0.0262 (4) | −0.0068 (3) | −0.0039 (3) | −0.0086 (3) |
Al5 | 0.0602 (7) | 0.0296 (4) | 0.0183 (4) | −0.0149 (4) | −0.0033 (4) | −0.0039 (4) |
Al6 | 0.0328 (5) | 0.0250 (4) | 0.0268 (4) | −0.0148 (3) | 0.0055 (4) | −0.0088 (3) |
O1 | 0.0252 (9) | 0.0258 (9) | 0.0202 (9) | −0.0063 (7) | −0.0039 (8) | −0.0054 (7) |
O2 | 0.0288 (10) | 0.0317 (10) | 0.0188 (9) | −0.0074 (8) | −0.0037 (8) | −0.0060 (8) |
O3 | 0.0381 (12) | 0.0528 (14) | 0.0266 (11) | −0.0268 (11) | −0.0002 (9) | −0.0091 (10) |
O4 | 0.0309 (10) | 0.0225 (9) | 0.0213 (9) | −0.0096 (8) | −0.0012 (8) | −0.0061 (7) |
O5 | 0.0234 (10) | 0.0338 (10) | 0.0320 (11) | −0.0085 (8) | −0.0029 (8) | −0.0079 (9) |
O7 | 0.0351 (11) | 0.0251 (9) | 0.0188 (9) | −0.0035 (8) | −0.0077 (8) | −0.0032 (8) |
O8 | 0.0266 (10) | 0.0408 (11) | 0.0262 (10) | −0.0077 (9) | −0.0098 (8) | −0.0068 (9) |
O9 | 0.0246 (9) | 0.0246 (9) | 0.0241 (9) | −0.0058 (7) | −0.0051 (8) | −0.0039 (8) |
Yb1 | 0.02534 (15) | 0.02103 (6) | 0.01699 (9) | −0.00851 (10) | −0.00090 (10) | −0.00466 (5) |
Al4 | 0.0240 (6) | 0.0218 (7) | 0.0204 (6) | −0.0087 (5) | −0.0057 (5) | −0.0021 (5) |
O10 | 0.0309 (14) | 0.0218 (13) | 0.0211 (12) | −0.0062 (10) | −0.0029 (11) | −0.0020 (11) |
N4 | 0.0388 (16) | 0.0251 (13) | 0.0240 (14) | −0.0092 (12) | −0.0044 (12) | 0.0011 (11) |
O11 | 0.0281 (13) | 0.0229 (12) | 0.0278 (12) | −0.0102 (10) | −0.0044 (10) | −0.0014 (10) |
C22 | 0.0326 (17) | 0.0239 (14) | 0.0291 (17) | −0.0070 (13) | −0.0081 (14) | −0.0032 (13) |
C23 | 0.042 (2) | 0.0250 (16) | 0.040 (2) | −0.0075 (15) | −0.0102 (17) | −0.0003 (15) |
C24 | 0.035 (2) | 0.0293 (18) | 0.062 (3) | −0.0076 (15) | −0.0101 (19) | −0.0025 (18) |
C25 | 0.045 (3) | 0.032 (2) | 0.095 (4) | −0.0006 (19) | −0.015 (3) | −0.006 (2) |
C26 | 0.063 (3) | 0.037 (2) | 0.095 (4) | −0.001 (2) | −0.029 (3) | 0.005 (3) |
C27 | 0.077 (3) | 0.034 (2) | 0.068 (3) | −0.005 (2) | −0.027 (3) | 0.013 (2) |
C28 | 0.062 (3) | 0.035 (2) | 0.044 (2) | −0.0112 (19) | −0.017 (2) | 0.0090 (18) |
O12 | 0.080 (3) | 0.0403 (18) | 0.049 (2) | −0.0094 (17) | 0.0045 (19) | 0.0170 (15) |
O25 | 0.0228 (14) | 0.0226 (15) | 0.026 (3) | −0.0074 (11) | −0.0035 (13) | −0.0073 (17) |
N9 | 0.0229 (13) | 0.0231 (15) | 0.0254 (19) | −0.0085 (12) | −0.0062 (12) | −0.0045 (14) |
O26 | 0.0330 (18) | 0.0217 (17) | 0.033 (3) | −0.0064 (14) | −0.0083 (15) | −0.0074 (17) |
C57 | 0.0289 (16) | 0.0230 (17) | 0.0204 (18) | −0.0090 (14) | −0.0058 (13) | −0.0031 (14) |
C58 | 0.0312 (17) | 0.0265 (17) | 0.0292 (18) | −0.0137 (15) | −0.0076 (14) | −0.0025 (15) |
C59 | 0.041 (2) | 0.0268 (18) | 0.041 (2) | −0.0150 (16) | −0.0064 (17) | −0.0066 (16) |
C60 | 0.049 (2) | 0.037 (2) | 0.055 (3) | −0.0256 (19) | −0.004 (2) | −0.0062 (19) |
C61 | 0.043 (2) | 0.044 (2) | 0.059 (3) | −0.028 (2) | −0.006 (2) | −0.009 (2) |
C62 | 0.0325 (18) | 0.037 (2) | 0.041 (2) | −0.0164 (17) | −0.0043 (16) | −0.0075 (18) |
C63 | 0.0328 (17) | 0.0292 (17) | 0.0271 (17) | −0.0169 (15) | −0.0073 (14) | −0.0053 (14) |
O27 | 0.0301 (13) | 0.0269 (14) | 0.0255 (13) | −0.0131 (12) | −0.0081 (10) | −0.0018 (12) |
N11 | 0.0331 (17) | 0.0262 (14) | 0.0299 (17) | −0.0117 (13) | 0.0003 (14) | −0.0036 (13) |
C69 | 0.0373 (19) | 0.0382 (19) | 0.040 (2) | −0.0116 (16) | 0.0002 (17) | 0.0013 (16) |
C70 | 0.043 (2) | 0.040 (2) | 0.052 (2) | −0.0062 (17) | −0.0052 (19) | 0.0015 (19) |
C71 | 0.038 (2) | 0.050 (2) | 0.049 (2) | −0.0011 (18) | −0.0012 (19) | −0.007 (2) |
C72 | 0.0339 (19) | 0.062 (2) | 0.046 (2) | −0.0083 (18) | 0.0038 (18) | 0.000 (2) |
C73 | 0.0359 (19) | 0.045 (2) | 0.041 (2) | −0.0132 (16) | 0.0003 (17) | 0.0028 (17) |
Yb1B | 0.02534 (15) | 0.02103 (6) | 0.01699 (9) | −0.00851 (10) | −0.00090 (10) | −0.00466 (5) |
Al4B | 0.024 (2) | 0.024 (3) | 0.022 (3) | −0.006 (2) | −0.006 (2) | −0.008 (2) |
O10B | 0.033 (4) | 0.024 (4) | 0.020 (4) | −0.006 (4) | −0.002 (4) | −0.007 (4) |
N4B | 0.038 (4) | 0.025 (4) | 0.027 (4) | −0.006 (4) | −0.006 (4) | −0.002 (4) |
O11B | 0.023 (4) | 0.023 (4) | 0.026 (4) | −0.008 (3) | −0.002 (3) | 0.001 (3) |
C22B | 0.036 (4) | 0.024 (3) | 0.033 (4) | −0.010 (3) | −0.010 (3) | 0.000 (3) |
C23B | 0.032 (4) | 0.039 (4) | 0.042 (4) | −0.013 (4) | 0.003 (4) | 0.003 (4) |
C24B | 0.038 (3) | 0.032 (3) | 0.042 (3) | −0.012 (3) | 0.006 (3) | 0.009 (3) |
C25B | 0.042 (5) | 0.046 (5) | 0.051 (5) | −0.007 (5) | 0.006 (5) | 0.000 (5) |
C26B | 0.045 (5) | 0.048 (5) | 0.054 (5) | −0.011 (5) | 0.005 (5) | −0.001 (5) |
C27B | 0.038 (3) | 0.032 (3) | 0.042 (3) | −0.012 (3) | 0.006 (3) | 0.009 (3) |
C28B | 0.035 (3) | 0.040 (3) | 0.042 (3) | −0.013 (3) | 0.002 (3) | 0.001 (3) |
O12B | 0.034 (4) | 0.034 (4) | 0.041 (5) | −0.011 (4) | −0.001 (4) | 0.001 (4) |
O25B | 0.019 (5) | 0.023 (5) | 0.023 (5) | −0.005 (4) | −0.005 (4) | 0.000 (5) |
N9B | 0.025 (4) | 0.022 (4) | 0.021 (4) | −0.007 (3) | −0.004 (3) | −0.004 (4) |
O26B | 0.025 (5) | 0.022 (5) | 0.021 (5) | −0.005 (4) | −0.013 (4) | −0.003 (5) |
C57B | 0.025 (4) | 0.024 (4) | 0.025 (4) | −0.006 (4) | −0.004 (3) | −0.006 (4) |
C58B | 0.033 (3) | 0.024 (4) | 0.027 (4) | −0.015 (3) | −0.005 (3) | −0.006 (3) |
C59B | 0.038 (4) | 0.032 (4) | 0.039 (4) | −0.016 (4) | −0.008 (4) | −0.001 (4) |
C60B | 0.040 (4) | 0.035 (4) | 0.047 (4) | −0.019 (4) | −0.008 (4) | −0.004 (4) |
C61B | 0.039 (4) | 0.035 (4) | 0.047 (4) | −0.017 (4) | −0.006 (4) | −0.004 (4) |
C62B | 0.034 (4) | 0.035 (4) | 0.034 (4) | −0.013 (4) | −0.004 (4) | −0.005 (4) |
C63B | 0.029 (4) | 0.029 (4) | 0.027 (4) | −0.016 (4) | −0.008 (3) | −0.005 (4) |
O27B | 0.027 (4) | 0.029 (4) | 0.024 (4) | −0.010 (4) | −0.009 (3) | −0.007 (4) |
O13 | 0.0477 (13) | 0.0311 (10) | 0.0209 (10) | −0.0113 (9) | −0.0086 (9) | −0.0067 (8) |
O14 | 0.0717 (18) | 0.0388 (13) | 0.0263 (12) | −0.0087 (12) | −0.0139 (12) | −0.0057 (10) |
O15 | 0.126 (4) | 0.101 (3) | 0.079 (3) | −0.061 (3) | −0.058 (3) | 0.002 (2) |
O16 | 0.0409 (12) | 0.0317 (10) | 0.0179 (9) | −0.0147 (9) | 0.0003 (8) | −0.0051 (8) |
O17 | 0.0344 (12) | 0.0457 (12) | 0.0254 (10) | −0.0194 (10) | 0.0024 (9) | −0.0094 (9) |
O18 | 0.0690 (18) | 0.0431 (13) | 0.0205 (11) | −0.0101 (13) | 0.0004 (11) | −0.0065 (10) |
O19 | 0.0527 (14) | 0.0242 (9) | 0.0221 (10) | −0.0133 (9) | −0.0046 (9) | −0.0056 (8) |
O20 | 0.087 (2) | 0.0318 (11) | 0.0204 (11) | −0.0236 (13) | 0.0054 (12) | −0.0029 (9) |
O21 | 0.0561 (15) | 0.0303 (10) | 0.0283 (11) | −0.0262 (10) | 0.0075 (10) | −0.0072 (9) |
O22 | 0.0514 (13) | 0.0233 (9) | 0.0175 (9) | −0.0080 (9) | −0.0029 (9) | −0.0042 (8) |
O23 | 0.0444 (13) | 0.0274 (10) | 0.0309 (11) | −0.0202 (9) | 0.0079 (10) | −0.0119 (9) |
O24 | 0.0340 (11) | 0.0225 (9) | 0.0219 (9) | −0.0062 (8) | −0.0018 (8) | −0.0073 (8) |
O28 | 0.0388 (12) | 0.0291 (10) | 0.0287 (11) | −0.0139 (9) | 0.0003 (9) | −0.0089 (9) |
O29 | 0.0443 (14) | 0.0428 (13) | 0.0453 (15) | −0.0186 (11) | −0.0016 (12) | −0.0116 (12) |
O30 | 0.173 (6) | 0.224 (8) | 0.160 (7) | −0.078 (6) | 0.016 (5) | −0.124 (6) |
N1 | 0.0268 (12) | 0.0288 (11) | 0.0221 (11) | −0.0111 (9) | −0.0037 (9) | −0.0046 (9) |
N2 | 0.0265 (11) | 0.0216 (10) | 0.0243 (11) | −0.0058 (9) | −0.0008 (9) | −0.0064 (9) |
N3 | 0.0291 (12) | 0.0227 (10) | 0.0181 (10) | −0.0009 (9) | −0.0066 (9) | −0.0046 (9) |
N5 | 0.0474 (16) | 0.0400 (14) | 0.0245 (13) | −0.0127 (12) | −0.0072 (12) | −0.0103 (11) |
N6 | 0.0455 (15) | 0.0335 (13) | 0.0187 (11) | −0.0195 (12) | 0.0010 (11) | −0.0053 (10) |
N7 | 0.0578 (18) | 0.0209 (11) | 0.0243 (12) | −0.0148 (11) | −0.0024 (12) | −0.0026 (10) |
N8 | 0.0333 (13) | 0.0251 (11) | 0.0183 (11) | −0.0070 (9) | −0.0026 (9) | −0.0066 (9) |
C1 | 0.0303 (14) | 0.0258 (12) | 0.0207 (12) | −0.0084 (11) | −0.0047 (11) | −0.0042 (10) |
C2 | 0.0317 (15) | 0.0324 (14) | 0.0253 (14) | −0.0118 (12) | −0.0053 (12) | −0.0056 (12) |
C3 | 0.0359 (17) | 0.0433 (17) | 0.0279 (15) | −0.0126 (14) | −0.0067 (13) | −0.0074 (13) |
C4 | 0.0383 (18) | 0.058 (2) | 0.0337 (17) | −0.0127 (16) | −0.0125 (15) | −0.0120 (16) |
C5 | 0.0349 (17) | 0.062 (2) | 0.044 (2) | −0.0202 (16) | −0.0119 (15) | −0.0154 (17) |
C6 | 0.0363 (18) | 0.060 (2) | 0.0382 (18) | −0.0259 (16) | −0.0007 (15) | −0.0132 (17) |
C7 | 0.0348 (16) | 0.0412 (16) | 0.0294 (15) | −0.0190 (13) | −0.0045 (13) | −0.0076 (13) |
C8 | 0.0253 (13) | 0.0272 (12) | 0.0255 (13) | −0.0055 (10) | 0.0009 (11) | −0.0075 (11) |
C9 | 0.029 (2) | 0.0276 (16) | 0.025 (2) | −0.0003 (14) | 0.0001 (18) | −0.0078 (15) |
C10 | 0.032 (2) | 0.0351 (18) | 0.033 (3) | −0.0009 (17) | −0.0033 (19) | −0.0059 (18) |
C11 | 0.039 (2) | 0.041 (2) | 0.042 (3) | 0.0065 (19) | −0.0085 (19) | −0.002 (2) |
C12 | 0.052 (3) | 0.0292 (18) | 0.044 (2) | 0.0018 (18) | −0.008 (2) | −0.0039 (18) |
C13 | 0.048 (2) | 0.0235 (16) | 0.038 (2) | −0.0017 (17) | −0.0034 (18) | −0.0086 (17) |
C14 | 0.033 (2) | 0.0240 (15) | 0.028 (2) | −0.0019 (15) | 0.0007 (17) | −0.0084 (15) |
O6 | 0.0370 (11) | 0.0233 (9) | 0.0362 (11) | −0.0066 (8) | −0.0067 (9) | −0.0084 (8) |
C8B | 0.0253 (13) | 0.0272 (12) | 0.0255 (13) | −0.0055 (10) | 0.0009 (11) | −0.0075 (11) |
C9B | 0.031 (4) | 0.028 (4) | 0.030 (4) | −0.002 (4) | 0.000 (4) | −0.007 (4) |
C10B | 0.034 (5) | 0.031 (4) | 0.033 (5) | −0.003 (4) | −0.003 (4) | −0.006 (4) |
C11B | 0.041 (5) | 0.037 (4) | 0.041 (5) | 0.004 (4) | −0.005 (4) | −0.003 (4) |
C12B | 0.048 (5) | 0.031 (4) | 0.043 (5) | 0.002 (4) | −0.003 (4) | −0.003 (4) |
C13B | 0.044 (5) | 0.027 (4) | 0.038 (5) | 0.000 (4) | −0.001 (4) | −0.008 (4) |
C14B | 0.038 (4) | 0.023 (4) | 0.033 (4) | 0.001 (4) | −0.002 (4) | −0.009 (4) |
O6B | 0.0370 (11) | 0.0233 (9) | 0.0362 (11) | −0.0066 (8) | −0.0067 (9) | −0.0084 (8) |
C15 | 0.0248 (13) | 0.0294 (13) | 0.0240 (13) | −0.0030 (11) | −0.0038 (11) | −0.0096 (11) |
C16 | 0.0264 (14) | 0.0315 (14) | 0.0225 (13) | −0.0061 (11) | −0.0039 (11) | −0.0087 (11) |
C17 | 0.0265 (14) | 0.0470 (17) | 0.0292 (15) | −0.0135 (13) | −0.0056 (12) | −0.0077 (13) |
C18 | 0.0329 (16) | 0.0492 (18) | 0.0311 (16) | −0.0194 (14) | −0.0016 (13) | −0.0079 (14) |
C19 | 0.0377 (17) | 0.0379 (16) | 0.0244 (14) | −0.0150 (13) | −0.0009 (12) | −0.0051 (12) |
C20 | 0.0289 (14) | 0.0283 (13) | 0.0230 (13) | −0.0078 (11) | −0.0033 (11) | −0.0083 (11) |
C21 | 0.0247 (13) | 0.0235 (12) | 0.0231 (13) | −0.0056 (10) | −0.0027 (11) | −0.0079 (10) |
C29 | 0.056 (2) | 0.0441 (18) | 0.0239 (15) | −0.0060 (16) | −0.0052 (15) | −0.0124 (14) |
C30 | 0.050 (2) | 0.071 (3) | 0.0292 (17) | −0.003 (2) | −0.0079 (16) | −0.0188 (18) |
C31 | 0.073 (3) | 0.074 (3) | 0.053 (3) | 0.009 (2) | −0.028 (2) | −0.025 (2) |
C32 | 0.076 (4) | 0.093 (4) | 0.066 (3) | 0.015 (3) | −0.034 (3) | −0.022 (3) |
C33 | 0.069 (3) | 0.121 (5) | 0.065 (3) | −0.001 (3) | −0.028 (3) | −0.047 (4) |
C34 | 0.070 (3) | 0.125 (5) | 0.053 (3) | −0.032 (3) | −0.018 (3) | −0.030 (3) |
C35 | 0.069 (3) | 0.092 (4) | 0.038 (2) | −0.029 (3) | −0.016 (2) | −0.018 (2) |
C36 | 0.0476 (19) | 0.0427 (17) | 0.0214 (13) | −0.0285 (15) | 0.0023 (13) | −0.0078 (13) |
C37 | 0.059 (2) | 0.0427 (18) | 0.0250 (15) | −0.0263 (17) | 0.0065 (15) | −0.0093 (14) |
C38 | 0.056 (2) | 0.069 (3) | 0.0341 (19) | −0.021 (2) | 0.0095 (18) | −0.0140 (19) |
C39 | 0.068 (3) | 0.081 (3) | 0.046 (2) | −0.016 (3) | 0.017 (2) | −0.017 (2) |
C40 | 0.094 (4) | 0.079 (3) | 0.032 (2) | −0.017 (3) | 0.023 (2) | −0.014 (2) |
C41 | 0.094 (4) | 0.061 (3) | 0.0269 (18) | −0.014 (3) | 0.007 (2) | −0.0038 (18) |
C42 | 0.079 (3) | 0.0399 (18) | 0.0224 (15) | −0.0244 (19) | 0.0101 (17) | −0.0090 (14) |
C43 | 0.062 (2) | 0.0290 (14) | 0.0218 (14) | −0.0159 (15) | −0.0012 (14) | −0.0023 (12) |
C44 | 0.062 (2) | 0.0277 (14) | 0.0289 (16) | −0.0190 (15) | 0.0078 (15) | −0.0018 (13) |
C45 | 0.085 (3) | 0.0353 (18) | 0.0362 (19) | −0.0248 (19) | 0.018 (2) | −0.0027 (15) |
C46 | 0.095 (4) | 0.044 (2) | 0.051 (2) | −0.037 (2) | 0.027 (2) | −0.0017 (19) |
C47 | 0.069 (3) | 0.0364 (18) | 0.062 (3) | −0.0290 (19) | 0.020 (2) | −0.0083 (18) |
C48 | 0.062 (2) | 0.0325 (16) | 0.0430 (19) | −0.0256 (16) | 0.0133 (17) | −0.0097 (15) |
C49 | 0.0500 (19) | 0.0273 (14) | 0.0330 (16) | −0.0178 (14) | 0.0061 (14) | −0.0031 (13) |
C50 | 0.0279 (14) | 0.0271 (13) | 0.0239 (13) | −0.0123 (11) | 0.0025 (11) | −0.0097 (11) |
C51 | 0.0370 (16) | 0.0321 (14) | 0.0266 (14) | −0.0165 (12) | 0.0041 (12) | −0.0132 (12) |
C52 | 0.081 (3) | 0.047 (2) | 0.0372 (19) | −0.040 (2) | 0.0158 (19) | −0.0230 (17) |
C53 | 0.104 (4) | 0.050 (2) | 0.040 (2) | −0.045 (2) | 0.019 (2) | −0.0262 (18) |
C54 | 0.064 (2) | 0.0429 (18) | 0.0294 (17) | −0.0191 (17) | 0.0103 (16) | −0.0182 (15) |
C55 | 0.0435 (18) | 0.0301 (14) | 0.0242 (14) | −0.0102 (13) | 0.0009 (13) | −0.0077 (12) |
C56 | 0.0281 (14) | 0.0262 (12) | 0.0234 (13) | −0.0063 (11) | −0.0036 (11) | −0.0076 (11) |
N10 | 0.0419 (15) | 0.0288 (12) | 0.0289 (13) | −0.0031 (11) | −0.0040 (12) | −0.0122 (11) |
C64 | 0.061 (2) | 0.054 (2) | 0.0369 (19) | −0.0157 (19) | −0.0080 (18) | −0.0205 (17) |
C65 | 0.099 (4) | 0.082 (3) | 0.038 (2) | −0.027 (3) | −0.008 (2) | −0.033 (2) |
C66 | 0.123 (5) | 0.068 (3) | 0.0276 (19) | −0.035 (3) | 0.007 (2) | −0.018 (2) |
C67 | 0.112 (4) | 0.049 (2) | 0.0289 (18) | −0.033 (2) | 0.018 (2) | −0.0156 (17) |
C68 | 0.068 (3) | 0.0369 (17) | 0.0285 (16) | −0.0182 (17) | 0.0085 (16) | −0.0129 (14) |
N12 | 0.0400 (16) | 0.0394 (15) | 0.0498 (19) | −0.0056 (13) | −0.0044 (14) | 0.0088 (14) |
C74 | 0.046 (2) | 0.078 (3) | 0.0345 (19) | −0.004 (2) | −0.0017 (17) | −0.010 (2) |
C75 | 0.057 (3) | 0.064 (3) | 0.062 (3) | −0.007 (2) | 0.005 (2) | −0.030 (2) |
C76 | 0.051 (2) | 0.046 (2) | 0.071 (3) | 0.0054 (18) | −0.003 (2) | 0.009 (2) |
C77 | 0.048 (2) | 0.087 (3) | 0.047 (2) | −0.010 (2) | −0.018 (2) | −0.002 (2) |
C78 | 0.054 (2) | 0.057 (2) | 0.060 (3) | −0.014 (2) | −0.004 (2) | −0.024 (2) |
N13 | 0.0579 (19) | 0.0359 (14) | 0.0361 (15) | −0.0205 (14) | 0.0038 (14) | −0.0094 (12) |
C79 | 0.068 (3) | 0.0372 (18) | 0.044 (2) | −0.0187 (18) | 0.0079 (19) | −0.0139 (16) |
C80 | 0.056 (2) | 0.0338 (17) | 0.065 (3) | −0.0142 (16) | −0.001 (2) | −0.0163 (18) |
C81 | 0.065 (3) | 0.048 (2) | 0.089 (4) | −0.029 (2) | 0.002 (3) | −0.004 (2) |
C82 | 0.086 (4) | 0.084 (4) | 0.055 (3) | −0.051 (3) | 0.018 (3) | −0.007 (3) |
C83 | 0.063 (3) | 0.058 (2) | 0.0374 (19) | −0.028 (2) | 0.0064 (18) | −0.0113 (18) |
N14 | 0.116 (5) | 0.105 (6) | 0.071 (5) | −0.060 (5) | −0.020 (4) | −0.022 (4) |
C84 | 0.117 (5) | 0.107 (6) | 0.073 (5) | −0.054 (5) | −0.015 (4) | −0.028 (5) |
C85 | 0.130 (6) | 0.110 (6) | 0.074 (5) | −0.061 (5) | −0.007 (5) | −0.025 (5) |
C86 | 0.147 (6) | 0.115 (6) | 0.089 (5) | −0.062 (5) | −0.006 (5) | −0.020 (5) |
C87 | 0.143 (6) | 0.118 (6) | 0.085 (5) | −0.066 (5) | −0.011 (5) | −0.012 (5) |
C88 | 0.133 (6) | 0.117 (6) | 0.077 (5) | −0.060 (5) | −0.009 (5) | −0.022 (5) |
N22 | 0.115 (5) | 0.116 (6) | 0.073 (4) | −0.051 (5) | −0.024 (4) | −0.023 (4) |
C124 | 0.118 (5) | 0.112 (6) | 0.077 (5) | −0.048 (5) | −0.016 (4) | −0.029 (5) |
C125 | 0.128 (6) | 0.111 (6) | 0.076 (5) | −0.056 (5) | −0.009 (5) | −0.033 (4) |
C126 | 0.149 (6) | 0.117 (6) | 0.081 (5) | −0.054 (5) | −0.004 (5) | −0.025 (5) |
C127 | 0.152 (6) | 0.117 (6) | 0.083 (5) | −0.056 (5) | −0.010 (5) | −0.020 (5) |
C128 | 0.135 (6) | 0.118 (6) | 0.075 (5) | −0.051 (5) | −0.015 (5) | −0.019 (5) |
N15 | 0.101 (3) | 0.066 (3) | 0.053 (2) | −0.029 (2) | −0.009 (2) | 0.019 (2) |
C89 | 0.101 (4) | 0.068 (5) | 0.055 (4) | −0.024 (4) | −0.007 (4) | 0.015 (4) |
C90 | 0.119 (5) | 0.069 (5) | 0.056 (4) | −0.019 (5) | 0.005 (4) | 0.019 (4) |
C91 | 0.117 (5) | 0.082 (5) | 0.069 (4) | −0.020 (4) | 0.002 (4) | 0.020 (4) |
C92 | 0.112 (5) | 0.088 (4) | 0.081 (4) | −0.018 (4) | −0.002 (4) | 0.018 (4) |
C93 | 0.110 (4) | 0.086 (4) | 0.070 (4) | −0.015 (4) | −0.008 (4) | 0.020 (4) |
N23 | 0.101 (3) | 0.066 (3) | 0.053 (2) | −0.029 (2) | −0.009 (2) | 0.019 (2) |
C129 | 0.099 (4) | 0.065 (5) | 0.054 (4) | −0.027 (4) | −0.007 (4) | 0.014 (4) |
C130 | 0.112 (5) | 0.067 (5) | 0.052 (4) | −0.022 (5) | 0.000 (4) | 0.017 (4) |
C131 | 0.113 (5) | 0.079 (5) | 0.065 (5) | −0.021 (5) | 0.004 (5) | 0.014 (4) |
C132 | 0.110 (5) | 0.089 (5) | 0.075 (5) | −0.021 (5) | 0.002 (5) | 0.011 (5) |
C133 | 0.105 (4) | 0.077 (4) | 0.065 (4) | −0.021 (4) | −0.010 (4) | 0.016 (4) |
N25 | 0.122 (7) | 0.103 (7) | 0.088 (7) | −0.015 (7) | −0.013 (7) | 0.017 (7) |
C139 | 0.112 (5) | 0.085 (5) | 0.071 (5) | −0.019 (5) | −0.008 (5) | 0.015 (5) |
C140 | 0.110 (4) | 0.080 (4) | 0.068 (4) | −0.020 (4) | −0.005 (4) | 0.017 (4) |
C141 | 0.117 (6) | 0.090 (6) | 0.080 (5) | −0.018 (5) | −0.004 (5) | 0.014 (5) |
C142 | 0.116 (7) | 0.099 (7) | 0.087 (7) | −0.019 (7) | −0.006 (7) | 0.011 (7) |
C143 | 0.122 (9) | 0.107 (9) | 0.088 (9) | −0.019 (9) | −0.012 (9) | 0.013 (8) |
N16 | 0.054 (2) | 0.0524 (19) | 0.0481 (19) | −0.0197 (16) | −0.0205 (16) | 0.0000 (15) |
C94 | 0.046 (2) | 0.069 (3) | 0.043 (2) | −0.030 (2) | −0.0094 (17) | −0.0005 (19) |
C95 | 0.049 (2) | 0.064 (3) | 0.065 (3) | −0.020 (2) | −0.009 (2) | −0.003 (2) |
C96 | 0.056 (3) | 0.082 (4) | 0.072 (3) | −0.003 (3) | −0.013 (2) | 0.028 (3) |
C97 | 0.070 (4) | 0.107 (5) | 0.063 (3) | 0.003 (3) | 0.001 (3) | 0.035 (3) |
C98 | 0.060 (3) | 0.072 (3) | 0.051 (3) | −0.008 (2) | −0.008 (2) | 0.008 (2) |
N17 | 0.109 (6) | 0.090 (5) | 0.070 (4) | −0.026 (5) | 0.008 (5) | −0.015 (4) |
C99 | 0.099 (6) | 0.087 (5) | 0.064 (5) | −0.031 (5) | 0.011 (5) | −0.006 (4) |
C100 | 0.092 (5) | 0.098 (5) | 0.061 (5) | −0.025 (5) | 0.012 (4) | −0.010 (4) |
C101 | 0.098 (5) | 0.108 (6) | 0.059 (5) | −0.025 (5) | 0.012 (4) | −0.015 (5) |
C102 | 0.105 (6) | 0.117 (6) | 0.065 (5) | −0.023 (5) | 0.010 (5) | −0.010 (5) |
C103 | 0.105 (6) | 0.104 (6) | 0.063 (4) | −0.023 (5) | 0.014 (5) | −0.007 (5) |
N24 | 0.112 (6) | 0.099 (5) | 0.068 (4) | −0.029 (5) | 0.009 (5) | −0.011 (4) |
C134 | 0.098 (6) | 0.087 (4) | 0.062 (5) | −0.027 (5) | 0.006 (5) | −0.011 (4) |
C135 | 0.096 (5) | 0.103 (5) | 0.061 (5) | −0.025 (4) | 0.014 (4) | −0.011 (4) |
C136 | 0.098 (5) | 0.107 (6) | 0.059 (5) | −0.028 (5) | 0.010 (4) | −0.018 (5) |
C137 | 0.111 (6) | 0.113 (6) | 0.067 (4) | −0.025 (5) | 0.011 (5) | −0.008 (5) |
C138 | 0.114 (6) | 0.111 (6) | 0.063 (4) | −0.037 (5) | 0.007 (5) | −0.013 (5) |
N18 | 0.060 (2) | 0.071 (3) | 0.065 (2) | −0.0194 (19) | −0.016 (2) | −0.021 (2) |
C104 | 0.079 (3) | 0.050 (2) | 0.079 (4) | −0.021 (2) | −0.020 (3) | −0.007 (2) |
C105 | 0.081 (4) | 0.073 (3) | 0.065 (3) | −0.014 (3) | −0.016 (3) | −0.001 (3) |
C106 | 0.073 (3) | 0.083 (4) | 0.074 (4) | −0.014 (3) | −0.016 (3) | −0.035 (3) |
C107 | 0.110 (5) | 0.079 (4) | 0.058 (3) | −0.026 (3) | −0.025 (3) | −0.009 (3) |
C108 | 0.097 (5) | 0.098 (4) | 0.082 (4) | 0.031 (4) | −0.047 (4) | −0.039 (4) |
N19 | 0.067 (3) | 0.081 (3) | 0.078 (3) | −0.020 (2) | −0.002 (2) | −0.013 (2) |
C109 | 0.047 (2) | 0.070 (3) | 0.069 (3) | 0.000 (2) | 0.002 (2) | −0.020 (3) |
C110 | 0.074 (4) | 0.140 (6) | 0.064 (3) | −0.064 (4) | −0.008 (3) | −0.004 (3) |
C111 | 0.076 (3) | 0.065 (3) | 0.041 (2) | −0.026 (2) | −0.001 (2) | −0.005 (2) |
C112 | 0.041 (2) | 0.051 (2) | 0.066 (3) | −0.0053 (17) | −0.008 (2) | −0.002 (2) |
C113 | 0.069 (3) | 0.062 (3) | 0.074 (3) | −0.014 (2) | −0.007 (3) | −0.008 (3) |
N20 | 0.087 (4) | 0.137 (6) | 0.119 (5) | −0.044 (4) | −0.016 (4) | −0.051 (4) |
C114 | 0.102 (5) | 0.145 (7) | 0.127 (6) | −0.074 (5) | 0.031 (5) | −0.087 (6) |
C115 | 0.080 (4) | 0.121 (6) | 0.186 (9) | −0.037 (4) | −0.020 (5) | −0.091 (7) |
C116 | 0.096 (5) | 0.116 (6) | 0.099 (5) | −0.025 (4) | −0.048 (4) | −0.030 (4) |
C117 | 0.107 (6) | 0.146 (8) | 0.082 (5) | −0.004 (5) | −0.019 (4) | −0.021 (5) |
C118 | 0.072 (4) | 0.124 (6) | 0.101 (5) | −0.001 (4) | −0.028 (4) | −0.034 (5) |
N21 | 0.086 (10) | 0.092 (10) | 0.056 (6) | −0.004 (7) | 0.011 (7) | −0.012 (7) |
C119 | 0.091 (11) | 0.082 (10) | 0.058 (8) | −0.016 (8) | 0.009 (8) | −0.034 (7) |
C120 | 0.089 (11) | 0.092 (9) | 0.057 (9) | 0.000 (8) | 0.001 (8) | −0.022 (8) |
C121 | 0.081 (11) | 0.085 (10) | 0.066 (9) | 0.000 (8) | −0.008 (8) | 0.000 (8) |
C122 | 0.075 (10) | 0.073 (9) | 0.055 (7) | 0.006 (7) | −0.006 (7) | −0.023 (7) |
C123 | 0.074 (9) | 0.092 (9) | 0.034 (6) | 0.013 (7) | 0.005 (6) | −0.020 (6) |
Al1—O24 | 1.824 (2) | C20—C21 | 1.408 (4) |
Al1—O2 | 1.872 (2) | C20—H20 | 0.9500 |
Al1—O9 | 1.903 (2) | C29—C30 | 1.487 (5) |
Al1—O1 | 1.912 (2) | C30—C31 | 1.382 (7) |
Al1—N3 | 1.966 (2) | C30—C35 | 1.397 (7) |
Al1—N8 | 2.070 (2) | C31—C32 | 1.404 (7) |
Al1—Yb1 | 3.6545 (9) | C31—H31 | 0.9500 |
Al2—O3 | 1.816 (2) | C32—C33 | 1.343 (9) |
Al2—O17 | 1.876 (2) | C32—H32 | 0.9500 |
Al2—O4 | 1.890 (2) | C33—C34 | 1.355 (9) |
Al2—O5 | 1.891 (2) | C33—H33 | 0.9500 |
Al2—O16 | 1.947 (2) | C34—C35 | 1.405 (7) |
Al2—N1 | 1.995 (3) | C34—H34 | 0.9500 |
Al2—Yb1B | 3.164 (2) | C36—C37 | 1.483 (4) |
Al2—Yb1 | 3.4232 (10) | C37—C38 | 1.400 (6) |
Al3—O6B | 1.813 (2) | C37—C42 | 1.416 (5) |
Al3—O6 | 1.813 (2) | C38—C39 | 1.389 (6) |
Al3—O26 | 1.844 (6) | C38—H38 | 0.9500 |
Al3—O25 | 1.873 (4) | C39—C40 | 1.386 (7) |
Al3—O26B | 1.89 (2) | C39—H39 | 0.9500 |
Al3—N2 | 1.905 (2) | C40—C41 | 1.375 (7) |
Al3—O28 | 2.002 (2) | C40—H40 | 0.9500 |
Al3—O25B | 2.007 (19) | C41—C42 | 1.415 (5) |
Al3—N10 | 2.126 (3) | C41—H41 | 0.9500 |
Al5—O18 | 1.806 (3) | C43—C44 | 1.478 (5) |
Al5—O20 | 1.858 (2) | C44—C45 | 1.401 (5) |
Al5—O19 | 1.906 (2) | C44—C49 | 1.411 (5) |
Al5—O13 | 1.910 (2) | C45—C46 | 1.383 (5) |
Al5—O14 | 1.944 (3) | C45—H45 | 0.9500 |
Al5—N6 | 2.022 (3) | C46—C47 | 1.395 (6) |
Al5—Yb1B | 3.182 (2) | C46—H46 | 0.9500 |
Al5—Yb1 | 3.3814 (10) | C47—C48 | 1.378 (5) |
Al6—O21 | 1.803 (2) | C47—H47 | 0.9500 |
Al6—O23 | 1.833 (2) | C48—C49 | 1.414 (4) |
Al6—O22 | 1.880 (2) | C48—H48 | 0.9500 |
Al6—N7 | 1.917 (3) | C50—C51 | 1.474 (4) |
Al6—O12B | 1.970 (13) | C51—C56 | 1.399 (4) |
Al6—O29 | 1.995 (3) | C51—C52 | 1.404 (4) |
Al6—N11 | 2.110 (4) | C52—C53 | 1.371 (5) |
O1—N1 | 1.421 (3) | C52—H52 | 0.9500 |
O1—Yb1 | 2.3165 (19) | C53—C54 | 1.387 (5) |
O1—Yb1B | 2.348 (3) | C53—H53 | 0.9500 |
O2—C1 | 1.294 (4) | C54—C55 | 1.373 (5) |
O3—C7 | 1.325 (4) | C54—H54 | 0.9500 |
O4—N2 | 1.397 (3) | C55—C56 | 1.411 (4) |
O4—Yb1B | 2.215 (3) | C55—H55 | 0.9500 |
O4—Yb1 | 2.397 (2) | N10—C64 | 1.339 (4) |
O5—C8B | 1.292 (3) | N10—C68 | 1.342 (5) |
O5—C8 | 1.292 (3) | C64—C65 | 1.388 (6) |
O7—N3 | 1.401 (3) | C64—H64 | 0.9500 |
O7—Al4B | 1.716 (8) | C65—C66 | 1.387 (8) |
O7—Al4 | 1.918 (3) | C65—H65 | 0.9500 |
O7—Yb1 | 2.273 (2) | C66—C67 | 1.360 (7) |
O7—Yb1B | 2.585 (3) | C66—H66 | 0.9500 |
O8—C15 | 1.301 (3) | C67—C68 | 1.391 (5) |
O8—Al4 | 1.834 (3) | C67—H67 | 0.9500 |
O8—Al4B | 2.172 (8) | C68—H68 | 0.9500 |
O9—C21 | 1.346 (3) | N12—C74 | 1.314 (6) |
Yb1—O25 | 2.342 (4) | N12—C78 | 1.337 (5) |
Yb1—O22 | 2.346 (2) | N12—H12A | 0.8800 |
Yb1—O19 | 2.371 (2) | C74—C75 | 1.354 (6) |
Yb1—O13 | 2.491 (2) | C74—H74 | 0.9500 |
Yb1—O16 | 2.494 (2) | C75—C76 | 1.374 (7) |
Yb1—O10 | 2.580 (3) | C75—H75 | 0.9500 |
Yb1—N1 | 3.103 (2) | C76—C77 | 1.377 (7) |
Al4—O27 | 1.857 (3) | C76—H76 | 0.9500 |
Al4—O11 | 1.895 (3) | C77—C78 | 1.362 (6) |
Al4—O10 | 1.941 (3) | C77—H77 | 0.9500 |
Al4—N9 | 1.972 (4) | C78—H78 | 0.9500 |
O10—N4 | 1.370 (4) | N13—C83 | 1.323 (5) |
N4—C22 | 1.315 (5) | N13—C79 | 1.339 (4) |
N4—H4N | 0.8800 | C79—C80 | 1.363 (5) |
O11—C22 | 1.284 (4) | C79—H79 | 0.9500 |
C22—C23 | 1.474 (5) | C80—C81 | 1.367 (6) |
C23—C24 | 1.385 (6) | C80—H80 | 0.9500 |
C23—C28 | 1.409 (6) | C81—C82 | 1.390 (7) |
C24—C25 | 1.392 (6) | C81—H81 | 0.9500 |
C24—H24 | 0.9500 | C82—C83 | 1.368 (6) |
C25—C26 | 1.392 (8) | C82—H82 | 0.9500 |
C25—H25 | 0.9500 | C83—H83 | 0.9500 |
C26—C27 | 1.360 (9) | N14—C84 | 1.346 (12) |
C26—H26 | 0.9500 | N14—C88 | 1.352 (13) |
C27—C28 | 1.410 (7) | C84—C85 | 1.349 (13) |
C27—H27 | 0.9500 | C84—H84 | 0.9500 |
C28—O12 | 1.356 (6) | C85—C86 | 1.357 (13) |
O12—H12O | 0.8400 | C85—H85 | 0.9500 |
O25—N9 | 1.417 (5) | C86—C87 | 1.394 (13) |
N9—C57 | 1.302 (5) | C86—H86 | 0.9500 |
O26—C57 | 1.310 (5) | C87—C88 | 1.365 (13) |
C57—C58 | 1.477 (5) | C87—H87 | 0.9500 |
C58—C59 | 1.392 (5) | C88—H88 | 0.9500 |
C58—C63 | 1.411 (6) | N22—C124 | 1.356 (11) |
C59—C60 | 1.382 (6) | N22—C128 | 1.360 (13) |
C59—H59 | 0.9500 | C124—C125 | 1.354 (13) |
C60—C61 | 1.391 (7) | C124—H124 | 0.9500 |
C60—H60 | 0.9500 | C125—C126 | 1.375 (13) |
C61—C62 | 1.376 (6) | C125—H125 | 0.9500 |
C61—H61 | 0.9500 | C126—C127 | 1.392 (12) |
C62—C63 | 1.402 (5) | C126—H126 | 0.9500 |
C62—H62 | 0.9500 | C127—C128 | 1.357 (12) |
C63—O27 | 1.344 (5) | C127—H127 | 0.9500 |
N11—C73 | 1.338 (6) | C128—H128 | 0.9500 |
N11—C69 | 1.342 (5) | N15—C89 | 1.299 (11) |
C69—C70 | 1.374 (6) | N15—C129 | 1.322 (11) |
C69—H69 | 0.9500 | N15—C133 | 1.348 (12) |
C70—C71 | 1.365 (7) | N15—C93 | 1.381 (12) |
C70—H70 | 0.9500 | C89—N23 | 1.299 (11) |
C71—C72 | 1.373 (7) | C89—C90 | 1.357 (12) |
C71—H71 | 0.9500 | C89—C130 | 1.45 (3) |
C72—C73 | 1.390 (6) | C89—H89 | 0.9500 |
C72—H72 | 0.9500 | C90—C129 | 1.25 (3) |
C73—H73 | 0.9500 | C90—C91 | 1.409 (14) |
Yb1B—O16 | 2.175 (3) | C90—C131 | 1.63 (3) |
Yb1B—O19 | 2.264 (3) | C90—H90 | 0.9500 |
Yb1B—O25B | 2.322 (14) | C91—C131 | 0.87 (2) |
Yb1B—O22 | 2.363 (3) | C91—C130 | 1.26 (3) |
Yb1B—O13 | 2.382 (3) | C91—C92 | 1.427 (13) |
Yb1B—O10B | 2.602 (12) | C91—H91 | 0.9500 |
Yb1B—N6 | 2.853 (3) | C92—C132 | 1.17 (2) |
Yb1B—N1 | 2.985 (3) | C92—C93 | 1.363 (12) |
Al4B—O27B | 1.847 (12) | C92—C131 | 1.65 (2) |
Al4B—O11B | 1.911 (11) | C92—C133 | 1.70 (2) |
Al4B—O10B | 1.951 (13) | C92—H92 | 0.9500 |
Al4B—N9B | 1.966 (13) | C93—C133 | 0.73 (2) |
O10B—N4B | 1.373 (13) | C93—N23 | 1.381 (12) |
N4B—C22B | 1.320 (15) | C93—C132 | 1.58 (2) |
N4B—H4B | 0.89 (2) | C93—H93 | 0.9500 |
O11B—C22B | 1.274 (14) | N23—C129 | 1.322 (11) |
C22B—C23B | 1.479 (14) | N23—C133 | 1.348 (12) |
C23B—C24B | 1.398 (15) | C129—C130 | 1.358 (13) |
C23B—C28B | 1.416 (15) | C129—H129 | 0.9500 |
C24B—C25B | 1.392 (17) | C130—C131 | 1.394 (14) |
C24B—H24B | 0.9500 | C130—H130 | 0.9500 |
C25B—C26B | 1.372 (18) | C131—C132 | 1.398 (13) |
C25B—H25B | 0.9500 | C131—H131 | 0.9500 |
C26B—C27B | 1.317 (17) | C132—C133 | 1.361 (13) |
C26B—H26B | 0.9500 | C132—H132 | 0.9500 |
C27B—C28B | 1.428 (16) | C133—H133 | 0.9500 |
C27B—H27B | 0.9500 | N25—C139 | 1.3900 |
C28B—O12B | 1.355 (15) | N25—C143 | 1.3900 |
O12B—H12P | 0.8400 | C139—C140 | 1.3900 |
O25B—N9B | 1.410 (15) | C139—H139 | 0.9500 |
N9B—C57B | 1.289 (14) | C140—C141 | 1.3900 |
O26B—C57B | 1.321 (15) | C140—H140 | 0.9500 |
C57B—C58B | 1.491 (14) | C141—C142 | 1.3900 |
C58B—C59B | 1.369 (16) | C141—H141 | 0.9500 |
C58B—C63B | 1.412 (16) | C142—C143 | 1.3900 |
C59B—C60B | 1.401 (16) | C142—H142 | 0.9500 |
C59B—H59B | 0.9500 | C143—H143 | 0.9500 |
C60B—C61B | 1.377 (18) | N16—C98 | 1.329 (6) |
C60B—H60B | 0.9500 | N16—C94 | 1.342 (6) |
C61B—C62B | 1.369 (17) | N16—H16 | 0.8800 |
C61B—H61B | 0.9500 | C94—C95 | 1.362 (6) |
C62B—C63B | 1.395 (15) | C94—H94 | 0.9500 |
C62B—H62B | 0.9500 | C95—C96 | 1.381 (7) |
C63B—O27B | 1.338 (15) | C95—H95 | 0.9500 |
O13—N5 | 1.369 (3) | C96—C97 | 1.378 (8) |
O14—C29 | 1.269 (5) | C96—H96 | 0.9500 |
O15—C35 | 1.347 (7) | C97—C98 | 1.375 (7) |
O15—H15 | 0.8400 | C97—H97 | 0.9500 |
O16—N6 | 1.439 (3) | C98—H98 | 0.9500 |
O17—C36 | 1.296 (4) | N17—C99 | 1.325 (12) |
O18—C42 | 1.322 (5) | N17—C103 | 1.345 (12) |
O19—N7 | 1.414 (3) | C99—C100 | 1.371 (13) |
O20—C43 | 1.296 (4) | C99—H99 | 0.9500 |
O21—C49 | 1.327 (4) | C100—C101 | 1.350 (13) |
O22—N8 | 1.422 (3) | C100—H100 | 0.9500 |
O23—C50 | 1.300 (3) | C101—C102 | 1.408 (13) |
O24—C56 | 1.321 (3) | C101—H101 | 0.9500 |
O28—H28A | 0.841 (19) | C102—C103 | 1.368 (12) |
O28—H28B | 0.828 (19) | C102—H102 | 0.9500 |
O29—H29A | 0.910 (19) | C103—H103 | 0.9500 |
O29—H29B | 0.943 (19) | N24—C134 | 1.314 (12) |
O30—H30A | 0.87 (2) | N24—C138 | 1.364 (12) |
O30—H30B | 0.865 (19) | C134—C135 | 1.359 (12) |
N1—C1 | 1.313 (4) | C134—H134 | 0.9500 |
N2—C8B | 1.314 (4) | C135—C136 | 1.341 (12) |
N2—C8 | 1.314 (4) | C135—H135 | 0.9500 |
N3—C15 | 1.310 (4) | C136—C137 | 1.409 (13) |
N5—C29 | 1.311 (5) | C136—H136 | 0.9500 |
N5—H5N | 0.8800 | C137—C138 | 1.371 (12) |
N6—C36 | 1.313 (5) | C137—H137 | 0.9500 |
N7—C43 | 1.313 (4) | C138—H138 | 0.9500 |
N8—C50 | 1.308 (4) | N18—C108 | 1.289 (7) |
C1—C2 | 1.471 (4) | N18—C104 | 1.359 (6) |
C2—C3 | 1.400 (4) | C104—C105 | 1.338 (8) |
C2—C7 | 1.411 (4) | C104—H104 | 0.9500 |
C3—C4 | 1.385 (5) | C105—C106 | 1.354 (8) |
C3—H3 | 0.9500 | C105—H105 | 0.9500 |
C4—C5 | 1.386 (5) | C106—C107 | 1.425 (8) |
C4—H4 | 0.9500 | C106—H106 | 0.9500 |
C5—C6 | 1.378 (5) | C107—C108 | 1.346 (8) |
C5—H5 | 0.9500 | C107—H107 | 0.9500 |
C6—C7 | 1.409 (4) | C108—H108 | 0.9500 |
C6—H6 | 0.9500 | N19—C113 | 1.271 (7) |
C8—C9 | 1.473 (5) | N19—C109 | 1.285 (7) |
C9—C10 | 1.404 (5) | C109—C110 | 1.382 (8) |
C9—C14 | 1.423 (6) | C109—H109 | 0.9500 |
C10—C11 | 1.389 (6) | C110—C111 | 1.495 (8) |
C10—H10 | 0.9500 | C110—H110 | 0.9500 |
C11—C12 | 1.389 (7) | C111—C112 | 1.340 (6) |
C11—H11 | 0.9500 | C111—H111 | 0.9500 |
C12—C13 | 1.389 (6) | C112—C113 | 1.349 (7) |
C12—H12 | 0.9500 | C112—H112 | 0.9500 |
C13—C14 | 1.406 (5) | C113—H113 | 0.9500 |
C13—H13 | 0.9500 | N20—C118 | 1.319 (9) |
C14—O6 | 1.332 (5) | N20—C114 | 1.322 (10) |
C8B—C9B | 1.493 (15) | C114—C115 | 1.413 (12) |
C9B—C10B | 1.404 (16) | C114—H114 | 0.9500 |
C9B—C14B | 1.428 (15) | C115—C116 | 1.360 (11) |
C10B—C11B | 1.403 (16) | C115—H115 | 0.9500 |
C10B—H10B | 0.9500 | C116—C117 | 1.358 (11) |
C11B—C12B | 1.390 (17) | C116—H116 | 0.9500 |
C11B—H11B | 0.9500 | C117—C118 | 1.349 (11) |
C12B—C13B | 1.395 (16) | C117—H117 | 0.9500 |
C12B—H12B | 0.9500 | C118—H118 | 0.9500 |
C13B—C14B | 1.405 (15) | N21—C123 | 1.319 (16) |
C13B—H13B | 0.9500 | N21—C119 | 1.331 (15) |
C14B—O6B | 1.321 (15) | C119—C120 | 1.342 (17) |
C15—C16 | 1.472 (4) | C119—H119 | 0.9500 |
C16—C17 | 1.394 (4) | C120—C121 | 1.404 (17) |
C16—C21 | 1.414 (4) | C120—H120 | 0.9500 |
C17—C18 | 1.387 (5) | C121—C122 | 1.350 (16) |
C17—H17 | 0.9500 | C121—H121 | 0.9500 |
C18—C19 | 1.390 (5) | C122—C123 | 1.304 (16) |
C18—H18 | 0.9500 | C122—H122 | 0.9500 |
C19—C20 | 1.391 (4) | C123—H123 | 0.9500 |
C19—H19 | 0.9500 | ||
O24—Al1—O2 | 96.38 (10) | C36—N6—Yb1B | 126.8 (2) |
O24—Al1—O9 | 89.13 (9) | O16—N6—Yb1B | 48.13 (12) |
O2—Al1—O9 | 88.93 (9) | Al5—N6—Yb1B | 79.49 (10) |
O24—Al1—O1 | 170.18 (10) | C43—N7—O19 | 110.7 (3) |
O2—Al1—O1 | 81.94 (9) | C43—N7—Al6 | 128.6 (2) |
O9—Al1—O1 | 100.48 (9) | O19—N7—Al6 | 119.85 (18) |
O24—Al1—N3 | 100.81 (10) | C50—N8—O22 | 109.9 (2) |
O2—Al1—N3 | 161.40 (10) | C50—N8—Al1 | 125.9 (2) |
O9—Al1—N3 | 84.32 (9) | O22—N8—Al1 | 123.12 (16) |
O1—Al1—N3 | 82.28 (10) | O2—C1—N1 | 121.0 (3) |
O24—Al1—N8 | 86.31 (10) | O2—C1—C2 | 119.6 (2) |
O2—Al1—N8 | 95.82 (10) | N1—C1—C2 | 119.4 (3) |
O9—Al1—N8 | 173.75 (11) | C3—C2—C7 | 120.1 (3) |
O1—Al1—N8 | 84.25 (9) | C3—C2—C1 | 117.9 (3) |
N3—Al1—N8 | 92.33 (10) | C7—C2—C1 | 122.0 (3) |
O24—Al1—Yb1 | 140.95 (7) | C4—C3—C2 | 121.3 (3) |
O2—Al1—Yb1 | 108.57 (7) | C4—C3—H3 | 119.4 |
O9—Al1—Yb1 | 120.04 (7) | C2—C3—H3 | 119.4 |
O1—Al1—Yb1 | 33.57 (6) | C3—C4—C5 | 118.6 (3) |
N3—Al1—Yb1 | 61.05 (7) | C3—C4—H4 | 120.7 |
N8—Al1—Yb1 | 62.22 (7) | C5—C4—H4 | 120.7 |
O3—Al2—O17 | 91.37 (10) | C6—C5—C4 | 121.3 (3) |
O3—Al2—O4 | 174.82 (11) | C6—C5—H5 | 119.3 |
O17—Al2—O4 | 93.79 (10) | C4—C5—H5 | 119.3 |
O3—Al2—O5 | 97.61 (11) | C5—C6—C7 | 121.1 (3) |
O17—Al2—O5 | 94.56 (11) | C5—C6—H6 | 119.4 |
O4—Al2—O5 | 82.47 (9) | C7—C6—H6 | 119.4 |
O3—Al2—O16 | 102.88 (11) | O3—C7—C6 | 119.1 (3) |
O17—Al2—O16 | 81.90 (10) | O3—C7—C2 | 123.3 (3) |
O4—Al2—O16 | 77.41 (9) | C6—C7—C2 | 117.5 (3) |
O5—Al2—O16 | 159.26 (10) | O5—C8—N2 | 120.0 (3) |
O3—Al2—N1 | 88.24 (10) | O5—C8—C9 | 120.7 (3) |
O17—Al2—N1 | 169.91 (11) | N2—C8—C9 | 119.3 (3) |
O4—Al2—N1 | 86.60 (10) | C10—C9—C14 | 120.6 (4) |
O5—Al2—N1 | 95.48 (10) | C10—C9—C8 | 117.2 (4) |
O16—Al2—N1 | 88.37 (10) | C14—C9—C8 | 122.1 (4) |
O3—Al2—Yb1B | 134.00 (10) | C11—C10—C9 | 120.7 (5) |
O17—Al2—Yb1B | 107.39 (9) | C11—C10—H10 | 119.6 |
O4—Al2—Yb1B | 43.48 (7) | C9—C10—H10 | 119.6 |
O5—Al2—Yb1B | 121.36 (8) | C12—C11—C10 | 119.3 (4) |
O16—Al2—Yb1B | 42.59 (7) | C12—C11—H11 | 120.3 |
N1—Al2—Yb1B | 66.28 (8) | C10—C11—H11 | 120.3 |
O3—Al2—Yb1 | 134.64 (9) | C11—C12—C13 | 120.4 (4) |
O17—Al2—Yb1 | 110.36 (8) | C11—C12—H12 | 119.8 |
O4—Al2—Yb1 | 42.46 (6) | C13—C12—H12 | 119.8 |
O5—Al2—Yb1 | 118.70 (7) | C12—C13—C14 | 122.1 (4) |
O16—Al2—Yb1 | 45.82 (7) | C12—C13—H13 | 119.0 |
N1—Al2—Yb1 | 63.62 (7) | C14—C13—H13 | 119.0 |
O6—Al3—O26 | 92.96 (14) | O6—C14—C13 | 118.7 (4) |
O6—Al3—O25 | 175.4 (2) | O6—C14—C9 | 124.5 (4) |
O26—Al3—O25 | 85.23 (17) | C13—C14—C9 | 116.8 (4) |
O6B—Al3—O26B | 102.0 (5) | C14—O6—Al3 | 127.8 (2) |
O6B—Al3—N2 | 91.85 (10) | O5—C8B—N2 | 120.0 (3) |
O6—Al3—N2 | 91.85 (10) | O5—C8B—C9B | 122.8 (8) |
O26—Al3—N2 | 174.97 (16) | N2—C8B—C9B | 116.6 (8) |
O25—Al3—N2 | 89.86 (15) | C10B—C9B—C14B | 116.7 (14) |
O26B—Al3—N2 | 165.8 (5) | C10B—C9B—C8B | 119.2 (14) |
O6B—Al3—O28 | 89.73 (10) | C14B—C9B—C8B | 123.9 (14) |
O6—Al3—O28 | 89.73 (10) | C11B—C10B—C9B | 122.1 (17) |
O26—Al3—O28 | 90.3 (2) | C11B—C10B—H10B | 118.9 |
O25—Al3—O28 | 86.0 (3) | C9B—C10B—H10B | 118.9 |
O26B—Al3—O28 | 95.1 (9) | C12B—C11B—C10B | 120.1 (16) |
N2—Al3—O28 | 88.27 (10) | C12B—C11B—H11B | 119.9 |
O6B—Al3—O25B | 177.5 (5) | C10B—C11B—H11B | 119.9 |
O26B—Al3—O25B | 80.4 (7) | C11B—C12B—C13B | 119.4 (15) |
N2—Al3—O25B | 85.8 (5) | C11B—C12B—H12B | 120.3 |
O28—Al3—O25B | 90.8 (11) | C13B—C12B—H12B | 120.3 |
O6B—Al3—N10 | 91.69 (11) | C12B—C13B—C14B | 120.6 (16) |
O6—Al3—N10 | 91.69 (11) | C12B—C13B—H13B | 119.7 |
O26—Al3—N10 | 91.0 (2) | C14B—C13B—H13B | 119.7 |
O25—Al3—N10 | 92.6 (3) | O6B—C14B—C13B | 116.7 (14) |
O26B—Al3—N10 | 86.0 (9) | O6B—C14B—C9B | 121.8 (15) |
N2—Al3—N10 | 90.30 (11) | C13B—C14B—C9B | 120.8 (14) |
O28—Al3—N10 | 178.02 (10) | C14B—O6B—Al3 | 123.5 (10) |
O25B—Al3—N10 | 87.7 (11) | O8—C15—N3 | 120.6 (3) |
O18—Al5—O20 | 93.52 (12) | O8—C15—C16 | 120.7 (3) |
O18—Al5—O19 | 174.94 (13) | N3—C15—C16 | 118.8 (3) |
O20—Al5—O19 | 82.28 (11) | C17—C16—C21 | 120.1 (3) |
O18—Al5—O13 | 101.34 (12) | C17—C16—C15 | 118.8 (3) |
O20—Al5—O13 | 164.69 (13) | C21—C16—C15 | 120.9 (3) |
O19—Al5—O13 | 83.04 (10) | C18—C17—C16 | 121.5 (3) |
O18—Al5—O14 | 91.07 (13) | C18—C17—H17 | 119.3 |
O20—Al5—O14 | 94.35 (13) | C16—C17—H17 | 119.3 |
O19—Al5—O14 | 92.06 (12) | C17—C18—C19 | 119.0 (3) |
O13—Al5—O14 | 81.83 (11) | C17—C18—H18 | 120.5 |
O18—Al5—N6 | 89.76 (12) | C19—C18—H18 | 120.5 |
O20—Al5—N6 | 100.12 (12) | C18—C19—C20 | 120.4 (3) |
O19—Al5—N6 | 88.21 (11) | C18—C19—H19 | 119.8 |
O13—Al5—N6 | 83.74 (10) | C20—C19—H19 | 119.8 |
O14—Al5—N6 | 165.43 (12) | C19—C20—C21 | 121.4 (3) |
O18—Al5—Yb1B | 137.44 (10) | C19—C20—H20 | 119.3 |
O20—Al5—Yb1B | 120.75 (9) | C21—C20—H20 | 119.3 |
O19—Al5—Yb1B | 44.63 (7) | O9—C21—C20 | 119.9 (2) |
O13—Al5—Yb1B | 48.22 (7) | O9—C21—C16 | 122.6 (3) |
O14—Al5—Yb1B | 108.95 (10) | C20—C21—C16 | 117.5 (3) |
N6—Al5—Yb1B | 61.85 (8) | O14—C29—N5 | 117.6 (3) |
O18—Al5—Yb1 | 139.67 (9) | O14—C29—C30 | 121.2 (3) |
O20—Al5—Yb1 | 121.40 (8) | N5—C29—C30 | 121.3 (4) |
O19—Al5—Yb1 | 42.87 (6) | C31—C30—C35 | 118.9 (4) |
O13—Al5—Yb1 | 46.60 (7) | C31—C30—C29 | 117.8 (4) |
O14—Al5—Yb1 | 104.43 (9) | C35—C30—C29 | 123.3 (4) |
N6—Al5—Yb1 | 66.40 (8) | C30—C31—C32 | 120.7 (6) |
O21—Al6—O23 | 94.02 (10) | C30—C31—H31 | 119.7 |
O21—Al6—O22 | 172.71 (12) | C32—C31—H31 | 119.7 |
O23—Al6—O22 | 83.91 (9) | C33—C32—C31 | 119.7 (6) |
O21—Al6—N7 | 92.59 (11) | C33—C32—H32 | 120.2 |
O23—Al6—N7 | 173.38 (11) | C31—C32—H32 | 120.2 |
O22—Al6—N7 | 89.57 (10) | C32—C33—C34 | 121.2 (5) |
O21—Al6—O12B | 91.0 (4) | C32—C33—H33 | 119.4 |
O23—Al6—O12B | 106.7 (5) | C34—C33—H33 | 119.4 |
O22—Al6—O12B | 96.3 (4) | C33—C34—C35 | 120.9 (6) |
N7—Al6—O12B | 72.9 (5) | C33—C34—H34 | 119.5 |
O21—Al6—O29 | 86.42 (12) | C35—C34—H34 | 119.5 |
O23—Al6—O29 | 93.03 (12) | O15—C35—C30 | 119.0 (4) |
O22—Al6—O29 | 86.71 (11) | O15—C35—C34 | 122.2 (5) |
N7—Al6—O29 | 87.70 (13) | C30—C35—C34 | 118.7 (5) |
O12B—Al6—O29 | 160.3 (5) | O17—C36—N6 | 121.9 (3) |
O21—Al6—N11 | 89.41 (13) | O17—C36—C37 | 117.5 (3) |
O23—Al6—N11 | 87.59 (13) | N6—C36—C37 | 120.6 (3) |
O22—Al6—N11 | 97.48 (12) | C38—C37—C42 | 120.5 (3) |
N7—Al6—N11 | 92.15 (14) | C38—C37—C36 | 117.7 (3) |
O29—Al6—N11 | 175.81 (12) | C42—C37—C36 | 121.8 (4) |
N1—O1—Al1 | 111.88 (15) | C39—C38—C37 | 121.3 (4) |
N1—O1—Yb1 | 109.95 (14) | C39—C38—H38 | 119.3 |
Al1—O1—Yb1 | 119.28 (9) | C37—C38—H38 | 119.3 |
N1—O1—Yb1B | 101.93 (14) | C40—C39—C38 | 118.5 (5) |
Al1—O1—Yb1B | 124.82 (11) | C40—C39—H39 | 120.7 |
C1—O2—Al1 | 113.03 (17) | C38—C39—H39 | 120.7 |
C7—O3—Al2 | 131.0 (2) | C41—C40—C39 | 121.1 (4) |
N2—O4—Al2 | 112.07 (16) | C41—C40—H40 | 119.5 |
N2—O4—Yb1B | 132.71 (16) | C39—C40—H40 | 119.5 |
Al2—O4—Yb1B | 100.55 (10) | C40—C41—C42 | 122.1 (4) |
N2—O4—Yb1 | 125.91 (15) | C40—C41—H41 | 119.0 |
Al2—O4—Yb1 | 105.37 (9) | C42—C41—H41 | 119.0 |
C8B—O5—Al2 | 112.26 (18) | O18—C42—C41 | 119.3 (4) |
C8—O5—Al2 | 112.26 (18) | O18—C42—C37 | 124.2 (3) |
N3—O7—Al4B | 123.8 (3) | C41—C42—C37 | 116.5 (4) |
N3—O7—Al4 | 111.32 (17) | O20—C43—N7 | 120.4 (3) |
N3—O7—Yb1 | 119.47 (16) | O20—C43—C44 | 119.1 (3) |
Al4—O7—Yb1 | 110.54 (11) | N7—C43—C44 | 120.5 (3) |
N3—O7—Yb1B | 117.93 (16) | C45—C44—C49 | 119.7 (3) |
Al4B—O7—Yb1B | 105.8 (3) | C45—C44—C43 | 117.9 (3) |
C15—O8—Al4 | 112.8 (2) | C49—C44—C43 | 122.3 (3) |
C15—O8—Al4B | 106.2 (3) | C46—C45—C44 | 121.4 (4) |
C21—O9—Al1 | 126.18 (17) | C46—C45—H45 | 119.3 |
O7—Yb1—O1 | 74.30 (7) | C44—C45—H45 | 119.3 |
O7—Yb1—O25 | 76.30 (15) | C45—C46—C47 | 119.3 (3) |
O1—Yb1—O25 | 87.55 (19) | C45—C46—H46 | 120.4 |
O7—Yb1—O22 | 74.50 (8) | C47—C46—H46 | 120.4 |
O1—Yb1—O22 | 74.12 (7) | C48—C47—C46 | 120.2 (3) |
O25—Yb1—O22 | 148.76 (18) | C48—C47—H47 | 119.9 |
O7—Yb1—O19 | 114.80 (8) | C46—C47—H47 | 119.9 |
O1—Yb1—O19 | 138.07 (7) | C47—C48—C49 | 121.6 (4) |
O25—Yb1—O19 | 134.1 (2) | C47—C48—H48 | 119.2 |
O22—Yb1—O19 | 69.99 (7) | C49—C48—H48 | 119.2 |
O7—Yb1—O4 | 129.59 (7) | O21—C49—C44 | 124.0 (3) |
O1—Yb1—O4 | 69.53 (7) | O21—C49—C48 | 118.2 (3) |
O25—Yb1—O4 | 68.37 (12) | C44—C49—C48 | 117.8 (3) |
O22—Yb1—O4 | 124.87 (7) | O23—C50—N8 | 121.4 (3) |
O19—Yb1—O4 | 115.59 (8) | O23—C50—C51 | 118.3 (2) |
O7—Yb1—O13 | 132.07 (7) | N8—C50—C51 | 120.1 (2) |
O1—Yb1—O13 | 142.67 (7) | C56—C51—C52 | 119.5 (3) |
O25—Yb1—O13 | 77.0 (2) | C56—C51—C50 | 122.5 (3) |
O22—Yb1—O13 | 132.08 (7) | C52—C51—C50 | 117.7 (3) |
O19—Yb1—O13 | 62.64 (7) | C53—C52—C51 | 121.6 (3) |
O4—Yb1—O13 | 73.19 (7) | C53—C52—H52 | 119.2 |
O7—Yb1—O16 | 147.45 (7) | C51—C52—H52 | 119.2 |
O1—Yb1—O16 | 82.90 (7) | C52—C53—C54 | 119.0 (3) |
O25—Yb1—O16 | 126.26 (12) | C52—C53—H53 | 120.5 |
O22—Yb1—O16 | 77.13 (8) | C54—C53—H53 | 120.5 |
O19—Yb1—O16 | 68.73 (8) | C55—C54—C53 | 120.5 (3) |
O4—Yb1—O16 | 58.73 (7) | C55—C54—H54 | 119.8 |
O13—Yb1—O16 | 79.54 (7) | C53—C54—H54 | 119.8 |
O7—Yb1—O10 | 58.97 (9) | C54—C55—C56 | 121.5 (3) |
O1—Yb1—O10 | 131.55 (8) | C54—C55—H55 | 119.3 |
O25—Yb1—O10 | 70.62 (14) | C56—C55—H55 | 119.3 |
O22—Yb1—O10 | 102.81 (9) | O24—C56—C51 | 123.4 (3) |
O19—Yb1—O10 | 78.10 (9) | O24—C56—C55 | 118.8 (3) |
O4—Yb1—O10 | 132.32 (8) | C51—C56—C55 | 117.7 (3) |
O13—Yb1—O10 | 74.86 (9) | C64—N10—C68 | 117.4 (3) |
O16—Yb1—O10 | 144.78 (8) | C64—N10—Al3 | 120.0 (3) |
O7—Yb1—N1 | 98.65 (7) | C68—N10—Al3 | 122.5 (2) |
O1—Yb1—N1 | 25.49 (7) | N10—C64—C65 | 122.2 (4) |
O25—Yb1—N1 | 100.61 (17) | N10—C64—H64 | 118.9 |
O22—Yb1—N1 | 73.29 (7) | C65—C64—H64 | 118.9 |
O19—Yb1—N1 | 119.77 (7) | C66—C65—C64 | 119.2 (4) |
O4—Yb1—N1 | 56.22 (7) | C66—C65—H65 | 120.4 |
O13—Yb1—N1 | 125.01 (7) | C64—C65—H65 | 120.4 |
O16—Yb1—N1 | 57.56 (6) | C67—C66—C65 | 119.4 (4) |
O10—Yb1—N1 | 157.00 (8) | C67—C66—H66 | 120.3 |
O7—Yb1—Al5 | 141.26 (5) | C65—C66—H66 | 120.3 |
O1—Yb1—Al5 | 141.74 (5) | C66—C67—C68 | 118.1 (4) |
O25—Yb1—Al5 | 110.85 (19) | C66—C67—H67 | 120.9 |
O22—Yb1—Al5 | 98.90 (5) | C68—C67—H67 | 120.9 |
O19—Yb1—Al5 | 33.17 (6) | N10—C68—C67 | 123.7 (4) |
O4—Yb1—Al5 | 86.01 (5) | N10—C68—H68 | 118.1 |
O13—Yb1—Al5 | 33.84 (5) | C67—C68—H68 | 118.1 |
O16—Yb1—Al5 | 59.03 (5) | C74—N12—C78 | 121.3 (4) |
O10—Yb1—Al5 | 86.68 (7) | C74—N12—H12A | 119.4 |
N1—Yb1—Al5 | 116.25 (5) | C78—N12—H12A | 119.4 |
O7—Yb1—Al2 | 132.73 (5) | N12—C74—C75 | 121.2 (4) |
O1—Yb1—Al2 | 58.47 (5) | N12—C74—H74 | 119.4 |
O25—Yb1—Al2 | 98.56 (11) | C75—C74—H74 | 119.4 |
O22—Yb1—Al2 | 93.16 (6) | C74—C75—C76 | 119.3 (4) |
O19—Yb1—Al2 | 102.37 (6) | C74—C75—H75 | 120.4 |
O4—Yb1—Al2 | 32.17 (5) | C76—C75—H75 | 120.4 |
O13—Yb1—Al2 | 90.13 (6) | C75—C76—C77 | 118.8 (4) |
O16—Yb1—Al2 | 34.05 (5) | C75—C76—H76 | 120.6 |
O10—Yb1—Al2 | 162.98 (7) | C77—C76—H76 | 120.6 |
N1—Yb1—Al2 | 35.16 (5) | C78—C77—C76 | 119.5 (4) |
Al5—Yb1—Al2 | 85.07 (3) | C78—C77—H77 | 120.3 |
O8—Al4—O27 | 92.16 (13) | C76—C77—H77 | 120.3 |
O8—Al4—O11 | 99.10 (14) | N12—C78—C77 | 119.9 (4) |
O27—Al4—O11 | 86.45 (14) | N12—C78—H78 | 120.0 |
O8—Al4—O7 | 82.50 (12) | C77—C78—H78 | 120.0 |
O27—Al4—O7 | 174.12 (14) | C83—N13—C79 | 118.0 (3) |
O11—Al4—O7 | 96.81 (13) | N13—C79—C80 | 123.8 (4) |
O8—Al4—O10 | 159.52 (15) | N13—C79—H79 | 118.1 |
O27—Al4—O10 | 108.32 (15) | C80—C79—H79 | 118.1 |
O11—Al4—O10 | 82.53 (13) | C79—C80—C81 | 117.6 (4) |
O7—Al4—O10 | 77.04 (13) | C79—C80—H80 | 121.2 |
O8—Al4—N9 | 97.65 (14) | C81—C80—H80 | 121.2 |
O27—Al4—N9 | 86.73 (16) | C80—C81—C82 | 119.5 (4) |
O11—Al4—N9 | 162.12 (17) | C80—C81—H81 | 120.2 |
O7—Al4—N9 | 91.51 (15) | C82—C81—H81 | 120.2 |
O10—Al4—N9 | 83.97 (14) | C83—C82—C81 | 118.7 (4) |
O8—Al4—Yb1 | 114.10 (10) | C83—C82—H82 | 120.7 |
O27—Al4—Yb1 | 144.69 (12) | C81—C82—H82 | 120.7 |
O11—Al4—Yb1 | 110.62 (10) | N13—C83—C82 | 122.4 (4) |
O7—Al4—Yb1 | 38.10 (7) | N13—C83—H83 | 118.8 |
O10—Al4—Yb1 | 47.69 (10) | C82—C83—H83 | 118.8 |
N9—Al4—Yb1 | 67.50 (11) | C84—N14—C88 | 117.2 (13) |
N4—O10—Al4 | 109.2 (2) | N14—C84—C85 | 121.0 (13) |
N4—O10—Yb1 | 119.5 (2) | N14—C84—H84 | 119.5 |
Al4—O10—Yb1 | 98.49 (13) | C85—C84—H84 | 119.5 |
C22—N4—O10 | 116.7 (3) | C84—C85—C86 | 120.8 (13) |
C22—N4—H4N | 121.7 | C84—C85—H85 | 119.6 |
O10—N4—H4N | 121.7 | C86—C85—H85 | 119.6 |
C22—O11—Al4 | 113.7 (2) | C85—C86—C87 | 120.5 (12) |
O11—C22—N4 | 117.7 (3) | C85—C86—H86 | 119.8 |
O11—C22—C23 | 120.2 (4) | C87—C86—H86 | 119.8 |
N4—C22—C23 | 121.9 (3) | C88—C87—C86 | 114.9 (12) |
C24—C23—C28 | 119.3 (4) | C88—C87—H87 | 122.5 |
C24—C23—C22 | 117.7 (4) | C86—C87—H87 | 122.5 |
C28—C23—C22 | 122.8 (4) | N14—C88—C87 | 125.3 (12) |
C23—C24—C25 | 121.6 (5) | N14—C88—H88 | 117.4 |
C23—C24—H24 | 119.2 | C87—C88—H88 | 117.4 |
C25—C24—H24 | 119.2 | C124—N22—C128 | 115.1 (13) |
C24—C25—C26 | 118.2 (5) | C125—C124—N22 | 124.6 (14) |
C24—C25—H25 | 120.9 | C125—C124—H124 | 117.7 |
C26—C25—H25 | 120.9 | N22—C124—H124 | 117.7 |
C27—C26—C25 | 121.8 (5) | C124—C125—C126 | 117.5 (11) |
C27—C26—H26 | 119.1 | C124—C125—H125 | 121.2 |
C25—C26—H26 | 119.1 | C126—C125—H125 | 121.2 |
C26—C27—C28 | 120.3 (5) | C125—C126—C127 | 119.5 (11) |
C26—C27—H27 | 119.9 | C125—C126—H126 | 120.2 |
C28—C27—H27 | 119.9 | C127—C126—H126 | 120.2 |
O12—C28—C23 | 117.9 (4) | C128—C127—C126 | 116.9 (12) |
O12—C28—C27 | 123.2 (4) | C128—C127—H127 | 121.5 |
C23—C28—C27 | 118.9 (5) | C126—C127—H127 | 121.5 |
C28—O12—H12O | 109.5 | C127—C128—N22 | 122.8 (12) |
N9—O25—Al3 | 109.1 (3) | C127—C128—H128 | 118.6 |
N9—O25—Yb1 | 117.8 (3) | N22—C128—H128 | 118.6 |
Al3—O25—Yb1 | 131.0 (2) | C89—N15—C133 | 116.8 (12) |
C57—N9—O25 | 112.3 (3) | C129—N15—C133 | 115.2 (11) |
C57—N9—Al4 | 129.3 (3) | C89—N15—C93 | 118.3 (10) |
O25—N9—Al4 | 117.8 (3) | C129—N15—C93 | 111.7 (11) |
C57—O26—Al3 | 110.3 (3) | N23—C89—C90 | 129.2 (15) |
N9—C57—O26 | 120.8 (4) | N15—C89—C90 | 129.2 (15) |
N9—C57—C58 | 119.9 (4) | N23—C89—C130 | 122.8 (15) |
O26—C57—C58 | 119.4 (4) | N15—C89—C130 | 122.8 (15) |
C59—C58—C63 | 119.7 (4) | N23—C89—H89 | 115.4 |
C59—C58—C57 | 118.7 (4) | N15—C89—H89 | 115.4 |
C63—C58—C57 | 121.6 (4) | C90—C89—H89 | 115.4 |
C60—C59—C58 | 120.9 (4) | C130—C89—H89 | 121.2 |
C60—C59—H59 | 119.5 | C129—C90—C91 | 108.3 (15) |
C58—C59—H59 | 119.5 | C89—C90—C91 | 112.6 (13) |
C59—C60—C61 | 119.4 (4) | C129—C90—C131 | 107.0 (13) |
C59—C60—H60 | 120.3 | C89—C90—C131 | 106.5 (15) |
C61—C60—H60 | 120.3 | C129—C90—H90 | 127.4 |
C62—C61—C60 | 120.6 (4) | C89—C90—H90 | 123.7 |
C62—C61—H61 | 119.7 | C91—C90—H90 | 123.7 |
C60—C61—H61 | 119.7 | C131—C90—H90 | 120.5 |
C61—C62—C63 | 120.8 (4) | C131—C91—C130 | 80 (2) |
C61—C62—H62 | 119.6 | C131—C91—C90 | 88 (2) |
C63—C62—H62 | 119.6 | C131—C91—C92 | 88.5 (17) |
O27—C63—C62 | 118.9 (4) | C130—C91—C92 | 121.7 (14) |
O27—C63—C58 | 122.6 (3) | C90—C91—C92 | 121.4 (11) |
C62—C63—C58 | 118.5 (4) | C131—C91—C132 | 48.9 (13) |
C63—O27—Al4 | 126.3 (2) | C130—C91—C132 | 101.4 (15) |
C73—N11—C69 | 117.3 (4) | C90—C91—C132 | 106.4 (14) |
C73—N11—Al6 | 122.4 (3) | C131—C91—H91 | 93.4 |
C69—N11—Al6 | 119.4 (3) | C130—C91—H91 | 118.3 |
N11—C69—C70 | 123.0 (4) | C90—C91—H91 | 119.3 |
N11—C69—H69 | 118.5 | C92—C91—H91 | 119.3 |
C70—C69—H69 | 118.5 | C132—C91—H91 | 119.4 |
C71—C70—C69 | 119.4 (4) | C132—C92—C93 | 76.9 (13) |
C71—C70—H70 | 120.3 | C132—C92—C91 | 87.6 (14) |
C69—C70—H70 | 120.3 | C93—C92—C91 | 118.6 (12) |
C70—C71—C72 | 118.8 (4) | C132—C92—C131 | 56.4 (10) |
C70—C71—H71 | 120.6 | C93—C92—C131 | 110.4 (14) |
C72—C71—H71 | 120.6 | C132—C92—C133 | 52.7 (9) |
C71—C72—C73 | 119.0 (4) | C91—C92—C133 | 109.5 (12) |
C71—C72—H72 | 120.5 | C131—C92—C133 | 91.2 (12) |
C73—C72—H72 | 120.5 | C132—C92—H92 | 105.2 |
N11—C73—C72 | 122.5 (4) | C93—C92—H92 | 120.7 |
N11—C73—H73 | 118.7 | C91—C92—H92 | 120.7 |
C72—C73—H73 | 118.7 | C131—C92—H92 | 119.5 |
O16—Yb1B—O4 | 66.27 (9) | C133—C92—H92 | 124.4 |
O16—Yb1B—O19 | 76.46 (10) | C133—C93—C92 | 105 (2) |
O4—Yb1B—O19 | 128.51 (11) | C133—C93—N15 | 72.1 (13) |
O16—Yb1B—O25B | 133.0 (5) | C92—C93—N15 | 119.8 (11) |
O4—Yb1B—O25B | 68.1 (5) | C133—C93—N23 | 72.1 (13) |
O19—Yb1B—O25B | 127.3 (9) | C92—C93—N23 | 119.8 (11) |
O16—Yb1B—O1 | 89.51 (10) | C133—C93—C132 | 59.2 (16) |
O4—Yb1B—O1 | 72.13 (9) | C92—C93—C132 | 45.9 (10) |
O19—Yb1B—O1 | 143.23 (11) | N15—C93—C132 | 106.2 (12) |
O25B—Yb1B—O1 | 86.9 (10) | N23—C93—C132 | 106.2 (12) |
O16—Yb1B—O22 | 83.30 (10) | C133—C93—H93 | 92.9 |
O4—Yb1B—O22 | 133.37 (11) | C92—C93—H93 | 120.1 |
O19—Yb1B—O22 | 71.51 (9) | N15—C93—H93 | 120.1 |
O25B—Yb1B—O22 | 139.0 (8) | N23—C93—H93 | 120.1 |
O1—Yb1B—O22 | 73.22 (9) | C132—C93—H93 | 114.5 |
O16—Yb1B—O13 | 88.70 (10) | C89—N23—C133 | 116.8 (12) |
O4—Yb1B—O13 | 78.63 (9) | C129—N23—C133 | 115.2 (11) |
O19—Yb1B—O13 | 65.92 (9) | C89—N23—C93 | 118.3 (10) |
O25B—Yb1B—O13 | 71.9 (10) | C129—N23—C93 | 111.7 (11) |
O1—Yb1B—O13 | 148.73 (11) | C90—C129—N23 | 137.2 (18) |
O22—Yb1B—O13 | 137.38 (11) | C90—C129—N15 | 137.2 (18) |
O16—Yb1B—O7 | 147.90 (11) | N23—C129—C130 | 128.3 (15) |
O4—Yb1B—O7 | 123.19 (10) | N15—C129—C130 | 128.3 (15) |
O19—Yb1B—O7 | 107.39 (10) | C90—C129—H129 | 106.8 |
O25B—Yb1B—O7 | 70.8 (7) | N23—C129—H129 | 115.8 |
O1—Yb1B—O7 | 68.17 (8) | N15—C129—H129 | 115.8 |
O22—Yb1B—O7 | 68.65 (9) | C130—C129—H129 | 115.8 |
O13—Yb1B—O7 | 122.43 (10) | C91—C130—C129 | 111 (2) |
O16—Yb1B—O10B | 141.2 (3) | C129—C130—C131 | 115.6 (13) |
O4—Yb1B—O10B | 135.1 (3) | C91—C130—C89 | 116.5 (16) |
O19—Yb1B—O10B | 65.3 (3) | C131—C130—C89 | 115.1 (13) |
O25B—Yb1B—O10B | 71.9 (6) | C91—C130—H130 | 113.5 |
O1—Yb1B—O10B | 125.4 (3) | C129—C130—H130 | 122.2 |
O22—Yb1B—O10B | 90.7 (3) | C131—C130—H130 | 122.2 |
O13—Yb1B—O10B | 70.1 (3) | C89—C130—H130 | 122.1 |
O7—Yb1B—O10B | 57.5 (3) | C91—C131—C130 | 62 (2) |
O16—Yb1B—N6 | 29.51 (8) | C91—C131—C132 | 103.3 (19) |
O4—Yb1B—N6 | 66.74 (8) | C130—C131—C132 | 118.0 (12) |
O19—Yb1B—N6 | 63.39 (9) | C91—C131—C90 | 59.8 (17) |
O25B—Yb1B—N6 | 117.9 (8) | C132—C131—C90 | 117.1 (12) |
O1—Yb1B—N6 | 116.03 (10) | C91—C131—C92 | 59.9 (15) |
O22—Yb1B—N6 | 103.01 (10) | C130—C131—C92 | 100.4 (16) |
O13—Yb1B—N6 | 59.38 (8) | C90—C131—C92 | 97.9 (14) |
O7—Yb1B—N6 | 169.76 (11) | C91—C131—H131 | 103.1 |
O10B—Yb1B—N6 | 118.4 (3) | C130—C131—H131 | 121.0 |
O16—Yb1B—N1 | 62.01 (8) | C132—C131—H131 | 121.0 |
O4—Yb1B—N1 | 59.49 (8) | C90—C131—H131 | 121.9 |
O19—Yb1B—N1 | 129.07 (10) | C92—C131—H131 | 121.5 |
O25B—Yb1B—N1 | 103.0 (8) | C92—C132—C133 | 84.3 (13) |
O1—Yb1B—N1 | 27.75 (7) | C92—C132—C131 | 79.5 (14) |
O22—Yb1B—N1 | 75.43 (9) | C133—C132—C131 | 120.5 (13) |
O13—Yb1B—N1 | 135.38 (10) | C92—C132—C93 | 57.2 (10) |
O7—Yb1B—N1 | 94.92 (8) | C131—C132—C93 | 112.6 (13) |
O10B—Yb1B—N1 | 152.3 (3) | C92—C132—C91 | 52.2 (9) |
N6—Yb1B—N1 | 88.41 (8) | C133—C132—C91 | 107.1 (12) |
O16—Yb1B—Al2 | 37.28 (6) | C93—C132—C91 | 90.0 (11) |
O4—Yb1B—Al2 | 35.96 (6) | C92—C132—H132 | 106.4 |
O19—Yb1B—Al2 | 113.36 (9) | C133—C132—H132 | 119.8 |
O25B—Yb1B—Al2 | 102.6 (5) | C131—C132—H132 | 119.8 |
O1—Yb1B—Al2 | 63.05 (7) | C93—C132—H132 | 120.5 |
O22—Yb1B—Al2 | 99.68 (8) | C91—C132—H132 | 126.5 |
O13—Yb1B—Al2 | 98.71 (8) | C93—C133—N23 | 77.1 (13) |
O7—Yb1B—Al2 | 131.09 (8) | C93—C133—N15 | 77.1 (13) |
O10B—Yb1B—Al2 | 168.5 (3) | C93—C133—C132 | 93 (2) |
N6—Yb1B—Al2 | 54.65 (6) | N23—C133—C132 | 122.2 (11) |
N1—Yb1B—Al2 | 37.72 (5) | N15—C133—C132 | 122.2 (11) |
O7—Al4B—O27B | 164.1 (6) | C93—C133—C92 | 50.8 (15) |
O7—Al4B—O11B | 95.3 (5) | N23—C133—C92 | 101.6 (10) |
O27B—Al4B—O11B | 89.7 (6) | N15—C133—C92 | 101.6 (10) |
O7—Al4B—O10B | 85.5 (5) | C93—C133—H133 | 99.7 |
O27B—Al4B—O10B | 110.2 (7) | N23—C133—H133 | 118.9 |
O11B—Al4B—O10B | 82.1 (5) | N15—C133—H133 | 118.9 |
O7—Al4B—N9B | 91.8 (6) | C132—C133—H133 | 118.9 |
O27B—Al4B—N9B | 87.1 (7) | C92—C133—H133 | 123.3 |
O11B—Al4B—N9B | 164.7 (8) | C139—N25—C143 | 120.0 |
O10B—Al4B—N9B | 85.0 (6) | N25—C139—C140 | 120.0 |
O7—Al4B—O8 | 78.1 (3) | N25—C139—H139 | 120.0 |
O27B—Al4B—O8 | 86.1 (5) | C140—C139—H139 | 120.0 |
O11B—Al4B—O8 | 101.9 (5) | C141—C140—C139 | 120.0 |
O10B—Al4B—O8 | 163.3 (6) | C141—C140—H140 | 120.0 |
N9B—Al4B—O8 | 92.8 (6) | C139—C140—H140 | 120.0 |
O7—Al4B—Yb1B | 45.8 (2) | C140—C141—C142 | 120.0 |
O27B—Al4B—Yb1B | 145.2 (6) | C140—C141—H141 | 120.0 |
O11B—Al4B—Yb1B | 109.5 (4) | C142—C141—H141 | 120.0 |
O10B—Al4B—Yb1B | 47.9 (4) | C141—C142—C143 | 120.0 |
N9B—Al4B—Yb1B | 66.6 (5) | C141—C142—H142 | 120.0 |
O8—Al4B—Yb1B | 116.3 (3) | C143—C142—H142 | 120.0 |
N4B—O10B—Al4B | 105.8 (9) | C142—C143—N25 | 120.0 |
N4B—O10B—Yb1B | 103.2 (9) | C142—C143—H143 | 120.0 |
Al4B—O10B—Yb1B | 98.3 (5) | N25—C143—H143 | 120.0 |
C22B—N4B—O10B | 117.8 (12) | C98—N16—C94 | 122.4 (4) |
C22B—N4B—H4B | 111 (5) | C98—N16—H16 | 118.8 |
O10B—N4B—H4B | 121 (6) | C94—N16—H16 | 118.8 |
C22B—O11B—Al4B | 109.7 (9) | N16—C94—C95 | 120.1 (4) |
O11B—C22B—N4B | 116.4 (11) | N16—C94—H94 | 120.0 |
O11B—C22B—C23B | 122.7 (12) | C95—C94—H94 | 120.0 |
N4B—C22B—C23B | 120.5 (11) | C94—C95—C96 | 118.5 (5) |
C24B—C23B—C28B | 119.6 (12) | C94—C95—H95 | 120.8 |
C24B—C23B—C22B | 117.1 (12) | C96—C95—H95 | 120.8 |
C28B—C23B—C22B | 123.1 (12) | C97—C96—C95 | 120.7 (5) |
C25B—C24B—C23B | 120.3 (14) | C97—C96—H96 | 119.6 |
C25B—C24B—H24B | 119.9 | C95—C96—H96 | 119.6 |
C23B—C24B—H24B | 119.9 | C98—C97—C96 | 118.4 (5) |
C26B—C25B—C24B | 116.0 (15) | C98—C97—H97 | 120.8 |
C26B—C25B—H25B | 122.0 | C96—C97—H97 | 120.8 |
C24B—C25B—H25B | 122.0 | N16—C98—C97 | 119.9 (5) |
C27B—C26B—C25B | 127.0 (17) | N16—C98—H98 | 120.1 |
C27B—C26B—H26B | 116.5 | C97—C98—H98 | 120.1 |
C25B—C26B—H26B | 116.5 | C99—N17—C103 | 120.7 (13) |
C26B—C27B—C28B | 116.0 (15) | N17—C99—C100 | 122.2 (14) |
C26B—C27B—H27B | 122.0 | N17—C99—H99 | 118.9 |
C28B—C27B—H27B | 122.0 | C100—C99—H99 | 118.9 |
O12B—C28B—C23B | 119.6 (13) | C101—C100—C99 | 117.7 (13) |
O12B—C28B—C27B | 121.5 (13) | C101—C100—H100 | 121.1 |
C23B—C28B—C27B | 119.0 (12) | C99—C100—H100 | 121.1 |
C28B—O12B—Al6 | 133.9 (14) | C100—C101—C102 | 119.3 (14) |
C28B—O12B—H12P | 109.5 | C100—C101—H101 | 120.4 |
Al6—O12B—H12P | 113.8 | C102—C101—H101 | 120.4 |
N9B—O25B—Al3 | 109.7 (10) | C103—C102—C101 | 118.5 (14) |
N9B—O25B—Yb1B | 118.4 (11) | C103—C102—H102 | 120.8 |
Al3—O25B—Yb1B | 128.6 (10) | C101—C102—H102 | 120.8 |
C57B—N9B—O25B | 111.6 (12) | N17—C103—C102 | 119.5 (13) |
C57B—N9B—Al4B | 129.0 (12) | N17—C103—H103 | 120.3 |
O25B—N9B—Al4B | 118.1 (11) | C102—C103—H103 | 120.3 |
C57B—O26B—Al3 | 112.3 (14) | C134—N24—C138 | 118.7 (12) |
N9B—C57B—O26B | 122.1 (15) | N24—C134—C135 | 121.6 (13) |
N9B—C57B—C58B | 120.6 (13) | N24—C134—H134 | 119.2 |
O26B—C57B—C58B | 117.0 (15) | C135—C134—H134 | 119.2 |
C59B—C58B—C63B | 121.5 (13) | C136—C135—C134 | 119.8 (12) |
C59B—C58B—C57B | 119.0 (13) | C136—C135—H135 | 120.1 |
C63B—C58B—C57B | 119.3 (12) | C134—C135—H135 | 120.1 |
C58B—C59B—C60B | 120.6 (16) | C135—C136—C137 | 119.3 (13) |
C58B—C59B—H59B | 119.7 | C135—C136—H136 | 120.3 |
C60B—C59B—H59B | 119.7 | C137—C136—H136 | 120.3 |
C61B—C60B—C59B | 118.6 (16) | C138—C137—C136 | 114.8 (13) |
C61B—C60B—H60B | 120.7 | C138—C137—H137 | 122.6 |
C59B—C60B—H60B | 120.7 | C136—C137—H137 | 122.6 |
C62B—C61B—C60B | 120.6 (15) | N24—C138—C137 | 122.1 (12) |
C62B—C61B—H61B | 119.7 | N24—C138—H138 | 118.9 |
C60B—C61B—H61B | 119.7 | C137—C138—H138 | 118.9 |
C61B—C62B—C63B | 122.6 (15) | C108—N18—C104 | 112.4 (5) |
C61B—C62B—H62B | 118.7 | C105—C104—N18 | 125.2 (5) |
C63B—C62B—H62B | 118.7 | C105—C104—H104 | 117.4 |
O27B—C63B—C62B | 119.3 (14) | N18—C104—H104 | 117.4 |
O27B—C63B—C58B | 124.5 (12) | C104—C105—C106 | 119.0 (6) |
C62B—C63B—C58B | 116.1 (14) | C104—C105—H105 | 120.5 |
C63B—O27B—Al4B | 124.7 (10) | C106—C105—H105 | 120.5 |
N5—O13—Al5 | 110.14 (18) | C105—C106—C107 | 118.9 (5) |
N5—O13—Yb1B | 125.58 (19) | C105—C106—H106 | 120.6 |
Al5—O13—Yb1B | 95.07 (10) | C107—C106—H106 | 120.6 |
N5—O13—Yb1 | 118.37 (18) | C108—C107—C106 | 113.9 (6) |
Al5—O13—Yb1 | 99.56 (9) | C108—C107—H107 | 123.1 |
C29—O14—Al5 | 112.9 (2) | C106—C107—H107 | 123.1 |
C35—O15—H15 | 109.5 | N18—C108—C107 | 130.5 (6) |
N6—O16—Al2 | 109.21 (17) | N18—C108—H108 | 114.7 |
N6—O16—Yb1B | 102.36 (16) | C107—C108—H108 | 114.7 |
Al2—O16—Yb1B | 100.12 (10) | C113—N19—C109 | 116.6 (5) |
N6—O16—Yb1 | 104.17 (15) | N19—C109—C110 | 127.2 (5) |
Al2—O16—Yb1 | 100.14 (9) | N19—C109—H109 | 116.4 |
C36—O17—Al2 | 111.3 (2) | C110—C109—H109 | 116.4 |
C42—O18—Al5 | 133.2 (2) | C109—C110—C111 | 113.7 (5) |
N7—O19—Al5 | 109.60 (18) | C109—C110—H110 | 123.1 |
N7—O19—Yb1B | 122.83 (17) | C111—C110—H110 | 123.1 |
Al5—O19—Yb1B | 99.10 (11) | C112—C111—C110 | 115.8 (5) |
N7—O19—Yb1 | 125.12 (16) | C112—C111—H111 | 122.1 |
Al5—O19—Yb1 | 103.96 (9) | C110—C111—H111 | 122.1 |
C43—O20—Al5 | 111.5 (2) | C111—C112—C113 | 120.9 (5) |
C49—O21—Al6 | 129.6 (2) | C111—C112—H112 | 119.6 |
N8—O22—Al6 | 111.98 (15) | C113—C112—H112 | 119.6 |
N8—O22—Yb1 | 117.33 (14) | N19—C113—C112 | 125.7 (6) |
Al6—O22—Yb1 | 130.17 (11) | N19—C113—H113 | 117.1 |
N8—O22—Yb1B | 120.99 (15) | C112—C113—H113 | 117.1 |
Al6—O22—Yb1B | 124.95 (11) | C118—N20—C114 | 117.6 (8) |
C50—O23—Al6 | 112.62 (18) | N20—C114—C115 | 122.5 (7) |
C56—O24—Al1 | 130.45 (19) | N20—C114—H114 | 118.8 |
Al3—O28—H28A | 115 (3) | C115—C114—H114 | 118.8 |
Al3—O28—H28B | 118 (3) | C116—C115—C114 | 118.1 (7) |
H28A—O28—H28B | 115 (4) | C116—C115—H115 | 121.0 |
Al6—O29—H29A | 109 (3) | C114—C115—H115 | 121.0 |
Al6—O29—H29B | 132 (3) | C117—C116—C115 | 117.9 (9) |
H29A—O29—H29B | 113 (4) | C117—C116—H116 | 121.0 |
H30A—O30—H30B | 115 (10) | C115—C116—H116 | 121.0 |
C1—N1—O1 | 110.2 (2) | C118—C117—C116 | 121.1 (9) |
C1—N1—Al2 | 130.3 (2) | C118—C117—H117 | 119.4 |
O1—N1—Al2 | 119.54 (16) | C116—C117—H117 | 119.4 |
C1—N1—Yb1B | 145.7 (2) | N20—C118—C117 | 122.7 (8) |
O1—N1—Yb1B | 50.32 (11) | N20—C118—H118 | 118.6 |
Al2—N1—Yb1B | 76.01 (8) | C117—C118—H118 | 118.6 |
C1—N1—Yb1 | 142.61 (19) | C123—N21—C119 | 118.9 (14) |
Al2—N1—Yb1 | 81.22 (8) | N21—C119—C120 | 117.5 (15) |
C8B—N2—O4 | 112.1 (2) | N21—C119—H119 | 121.2 |
C8—N2—O4 | 112.1 (2) | C120—C119—H119 | 121.2 |
C8B—N2—Al3 | 130.0 (2) | C119—C120—C121 | 122.4 (16) |
C8—N2—Al3 | 130.0 (2) | C119—C120—H120 | 118.8 |
O4—N2—Al3 | 117.50 (17) | C121—C120—H120 | 118.8 |
C15—N3—O7 | 110.6 (2) | C122—C121—C120 | 115.5 (15) |
C15—N3—Al1 | 133.0 (2) | C122—C121—H121 | 122.3 |
O7—N3—Al1 | 116.37 (17) | C120—C121—H121 | 122.3 |
C29—N5—O13 | 117.0 (3) | C123—C122—C121 | 119.0 (15) |
C29—N5—H5N | 121.5 | C123—C122—H122 | 120.5 |
O13—N5—H5N | 121.5 | C121—C122—H122 | 120.5 |
C36—N6—O16 | 110.2 (2) | C122—C123—N21 | 124.3 (15) |
C36—N6—Al5 | 127.5 (2) | C122—C123—H123 | 117.9 |
O16—N6—Al5 | 119.0 (2) | N21—C123—H123 | 117.9 |
O24—Al1—O2—C1 | 159.11 (19) | C38—C37—C42—C41 | 2.0 (6) |
O9—Al1—O2—C1 | −111.88 (19) | C36—C37—C42—C41 | −178.9 (4) |
O1—Al1—O2—C1 | −11.14 (19) | Al5—O20—C43—N7 | 14.2 (5) |
N3—Al1—O2—C1 | −43.3 (4) | Al5—O20—C43—C44 | −164.5 (3) |
N8—Al1—O2—C1 | 72.2 (2) | O19—N7—C43—O20 | 3.5 (5) |
Yb1—Al1—O2—C1 | 9.6 (2) | Al6—N7—C43—O20 | −165.9 (3) |
O17—Al2—O3—C7 | 163.7 (3) | O19—N7—C43—C44 | −177.8 (3) |
O5—Al2—O3—C7 | 68.9 (3) | Al6—N7—C43—C44 | 12.8 (5) |
O16—Al2—O3—C7 | −114.3 (3) | O20—C43—C44—C45 | −5.3 (6) |
N1—Al2—O3—C7 | −26.4 (3) | N7—C43—C44—C45 | 176.0 (4) |
Yb1B—Al2—O3—C7 | −80.3 (3) | O20—C43—C44—C49 | 175.3 (4) |
Yb1—Al2—O3—C7 | −75.5 (3) | N7—C43—C44—C49 | −3.4 (6) |
O17—Al2—O4—N2 | −103.48 (17) | C49—C44—C45—C46 | −0.6 (7) |
O5—Al2—O4—N2 | −9.37 (17) | C43—C44—C45—C46 | 180.0 (4) |
O16—Al2—O4—N2 | 175.71 (17) | C44—C45—C46—C47 | −1.1 (8) |
N1—Al2—O4—N2 | 86.62 (17) | C45—C46—C47—C48 | 1.5 (8) |
Yb1B—Al2—O4—N2 | 145.1 (2) | C46—C47—C48—C49 | −0.3 (7) |
Yb1—Al2—O4—N2 | 140.2 (2) | Al6—O21—C49—C44 | −11.5 (5) |
O17—Al2—O4—Yb1B | 111.43 (11) | Al6—O21—C49—C48 | 169.7 (3) |
O5—Al2—O4—Yb1B | −154.46 (11) | C45—C44—C49—O21 | −177.0 (4) |
O16—Al2—O4—Yb1B | 30.61 (10) | C43—C44—C49—O21 | 2.4 (6) |
N1—Al2—O4—Yb1B | −58.47 (11) | C45—C44—C49—C48 | 1.8 (6) |
O17—Al2—O4—Yb1 | 116.36 (10) | C43—C44—C49—C48 | −178.8 (4) |
O5—Al2—O4—Yb1 | −149.53 (10) | C47—C48—C49—O21 | 177.5 (4) |
O16—Al2—O4—Yb1 | 35.54 (9) | C47—C48—C49—C44 | −1.4 (6) |
N1—Al2—O4—Yb1 | −53.54 (10) | Al6—O23—C50—N8 | 0.6 (4) |
O3—Al2—O5—C8B | −166.2 (2) | Al6—O23—C50—C51 | 176.2 (2) |
O17—Al2—O5—C8B | 101.8 (2) | O22—N8—C50—O23 | 1.9 (4) |
O4—Al2—O5—C8B | 8.6 (2) | Al1—N8—C50—O23 | −166.6 (2) |
O16—Al2—O5—C8B | 22.7 (4) | O22—N8—C50—C51 | −173.6 (3) |
N1—Al2—O5—C8B | −77.3 (2) | Al1—N8—C50—C51 | 17.8 (4) |
Yb1B—Al2—O5—C8B | −11.8 (2) | O23—C50—C51—C56 | −167.8 (3) |
O3—Al2—O5—C8 | −166.2 (2) | N8—C50—C51—C56 | 7.8 (5) |
O17—Al2—O5—C8 | 101.8 (2) | O23—C50—C51—C52 | 6.7 (5) |
O4—Al2—O5—C8 | 8.6 (2) | N8—C50—C51—C52 | −177.7 (3) |
O16—Al2—O5—C8 | 22.7 (4) | C56—C51—C52—C53 | 4.3 (6) |
N1—Al2—O5—C8 | −77.3 (2) | C50—C51—C52—C53 | −170.4 (4) |
Yb1—Al2—O5—C8 | −14.4 (2) | C51—C52—C53—C54 | −0.6 (8) |
C15—O8—Al4—O27 | −164.1 (2) | C52—C53—C54—C55 | −2.7 (7) |
C15—O8—Al4—O11 | 109.1 (2) | C53—C54—C55—C56 | 2.2 (6) |
C15—O8—Al4—O7 | 13.4 (2) | Al1—O24—C56—C51 | −21.7 (4) |
C15—O8—Al4—O10 | 16.1 (5) | Al1—O24—C56—C55 | 160.2 (2) |
C15—O8—Al4—N9 | −77.1 (2) | C52—C51—C56—O24 | 177.2 (3) |
C15—O8—Al4—Yb1 | −8.4 (2) | C50—C51—C56—O24 | −8.3 (5) |
Al4—O10—N4—C22 | 3.3 (4) | C52—C51—C56—C55 | −4.7 (5) |
Yb1—O10—N4—C22 | 115.4 (3) | C50—C51—C56—C55 | 169.8 (3) |
O8—Al4—O11—C22 | −159.8 (2) | C54—C55—C56—O24 | 179.7 (3) |
O27—Al4—O11—C22 | 108.5 (3) | C54—C55—C56—C51 | 1.5 (5) |
O7—Al4—O11—C22 | −76.4 (3) | C68—N10—C64—C65 | −0.5 (6) |
O10—Al4—O11—C22 | −0.5 (3) | Al3—N10—C64—C65 | 177.0 (4) |
N9—Al4—O11—C22 | 40.8 (6) | N10—C64—C65—C66 | −0.1 (8) |
Yb1—Al4—O11—C22 | −39.7 (3) | C64—C65—C66—C67 | 0.6 (9) |
Al4—O11—C22—N4 | 2.5 (4) | C65—C66—C67—C68 | −0.4 (8) |
Al4—O11—C22—C23 | −172.2 (3) | C64—N10—C68—C67 | 0.7 (6) |
O10—N4—C22—O11 | −4.0 (5) | Al3—N10—C68—C67 | −176.7 (3) |
O10—N4—C22—C23 | 170.6 (3) | C66—C67—C68—N10 | −0.3 (7) |
O11—C22—C23—C24 | −3.4 (6) | C78—N12—C74—C75 | −2.2 (7) |
N4—C22—C23—C24 | −177.8 (4) | N12—C74—C75—C76 | 0.8 (8) |
O11—C22—C23—C28 | 171.5 (4) | C74—C75—C76—C77 | 1.8 (8) |
N4—C22—C23—C28 | −3.0 (6) | C75—C76—C77—C78 | −2.9 (8) |
C28—C23—C24—C25 | 0.0 (7) | C74—N12—C78—C77 | 1.1 (7) |
C22—C23—C24—C25 | 175.1 (4) | C76—C77—C78—N12 | 1.5 (7) |
C23—C24—C25—C26 | −0.4 (8) | C83—N13—C79—C80 | −0.4 (7) |
C24—C25—C26—C27 | 0.0 (9) | N13—C79—C80—C81 | 0.2 (7) |
C25—C26—C27—C28 | 0.6 (10) | C79—C80—C81—C82 | 0.2 (7) |
C24—C23—C28—O12 | −179.2 (4) | C80—C81—C82—C83 | −0.5 (8) |
C22—C23—C28—O12 | 6.0 (7) | C79—N13—C83—C82 | 0.1 (7) |
C24—C23—C28—C27 | 0.6 (7) | C81—C82—C83—N13 | 0.3 (8) |
C22—C23—C28—C27 | −174.2 (4) | C88—N14—C84—C85 | −3 (4) |
C26—C27—C28—O12 | 178.8 (6) | N14—C84—C85—C86 | 6 (4) |
C26—C27—C28—C23 | −0.9 (8) | C84—C85—C86—C87 | −2 (3) |
O26—Al3—O25—N9 | −13.5 (5) | C85—C86—C87—C88 | −3 (3) |
N2—Al3—O25—N9 | 165.4 (4) | C84—N14—C88—C87 | −3 (4) |
O28—Al3—O25—N9 | 77.2 (4) | C86—C87—C88—N14 | 6 (3) |
N10—Al3—O25—N9 | −104.3 (4) | C128—N22—C124—C125 | −1 (4) |
O26—Al3—O25—Yb1 | −176.4 (5) | N22—C124—C125—C126 | 7 (4) |
N2—Al3—O25—Yb1 | 2.5 (5) | C124—C125—C126—C127 | 3 (3) |
O28—Al3—O25—Yb1 | −85.8 (5) | C125—C126—C127—C128 | −17 (3) |
N10—Al3—O25—Yb1 | 92.8 (5) | C126—C127—C128—N22 | 23 (3) |
Al3—O25—N9—C57 | 12.6 (6) | C124—N22—C128—C127 | −14 (3) |
Yb1—O25—N9—C57 | 178.1 (4) | C129—N15—C89—N23 | 0 (100) |
Al3—O25—N9—Al4 | −159.0 (3) | C133—N15—C89—N23 | 0 (100) |
Yb1—O25—N9—Al4 | 6.5 (6) | C93—N15—C89—N23 | 0 (100) |
O6—Al3—O26—C57 | −163.7 (4) | C129—N15—C89—C90 | −48 (9) |
O25—Al3—O26—C57 | 12.0 (4) | C133—N15—C89—C90 | 34 (4) |
O28—Al3—O26—C57 | −74.0 (4) | C93—N15—C89—C90 | −1 (4) |
N10—Al3—O26—C57 | 104.5 (4) | C129—N15—C89—C130 | −57 (10) |
O25—N9—C57—O26 | −3.3 (6) | C133—N15—C89—C130 | 26 (3) |
Al4—N9—C57—O26 | 167.1 (4) | C93—N15—C89—C130 | −9 (3) |
O25—N9—C57—C58 | 177.7 (4) | N23—C89—C90—C129 | 62 (8) |
Al4—N9—C57—C58 | −11.9 (6) | N15—C89—C90—C129 | 62 (8) |
Al3—O26—C57—N9 | −8.0 (6) | C130—C89—C90—C129 | 112 (17) |
Al3—O26—C57—C58 | 171.1 (3) | N23—C89—C90—C91 | 0 (5) |
N9—C57—C58—C59 | 172.2 (4) | N15—C89—C90—C91 | 0 (5) |
O26—C57—C58—C59 | −6.9 (6) | C130—C89—C90—C91 | 50 (12) |
N9—C57—C58—C63 | −9.7 (6) | N23—C89—C90—C131 | −33 (4) |
O26—C57—C58—C63 | 171.1 (4) | N15—C89—C90—C131 | −33 (4) |
C63—C58—C59—C60 | 1.0 (7) | C130—C89—C90—C131 | 17 (12) |
C57—C58—C59—C60 | 179.1 (4) | C129—C90—C91—C131 | −93 (3) |
C58—C59—C60—C61 | −0.1 (7) | C89—C90—C91—C131 | −85 (3) |
C59—C60—C61—C62 | 0.0 (8) | C129—C90—C91—C130 | −101 (8) |
C60—C61—C62—C63 | −1.0 (7) | C89—C90—C91—C130 | −93 (9) |
C61—C62—C63—O27 | −177.8 (4) | C131—C90—C91—C130 | −8 (8) |
C61—C62—C63—C58 | 1.9 (6) | C129—C90—C91—C92 | −6 (3) |
C59—C58—C63—O27 | 177.7 (4) | C89—C90—C91—C92 | 2 (4) |
C57—C58—C63—O27 | −0.3 (6) | C131—C90—C91—C92 | 87 (2) |
C59—C58—C63—C62 | −1.9 (6) | C129—C90—C91—C132 | −47 (3) |
C57—C58—C63—C62 | −179.9 (4) | C89—C90—C91—C132 | −39 (3) |
C62—C63—O27—Al4 | −146.9 (3) | C131—C90—C91—C132 | 46.0 (13) |
C58—C63—O27—Al4 | 33.5 (5) | C131—C91—C92—C132 | 9.0 (18) |
O8—Al4—O27—C63 | 57.2 (3) | C130—C91—C92—C132 | −68 (2) |
O11—Al4—O27—C63 | 156.2 (3) | C90—C91—C92—C132 | −78 (2) |
O10—Al4—O27—C63 | −122.9 (3) | C131—C91—C92—C93 | 83 (2) |
N9—Al4—O27—C63 | −40.3 (3) | C130—C91—C92—C93 | 6 (3) |
Yb1—Al4—O27—C63 | −82.3 (4) | C90—C91—C92—C93 | −4 (3) |
C73—N11—C69—C70 | −1.2 (7) | C132—C91—C92—C93 | 73.7 (18) |
Al6—N11—C69—C70 | 168.0 (4) | C130—C91—C92—C131 | −77 (2) |
N11—C69—C70—C71 | −1.5 (8) | C90—C91—C92—C131 | −87 (3) |
C69—C70—C71—C72 | 2.4 (8) | C132—C91—C92—C131 | −9.0 (18) |
C70—C71—C72—C73 | −0.8 (8) | C131—C91—C92—C133 | 58 (2) |
C69—N11—C73—C72 | 2.9 (7) | C130—C91—C92—C133 | −19 (3) |
Al6—N11—C73—C72 | −165.9 (4) | C90—C91—C92—C133 | −29 (3) |
C71—C72—C73—N11 | −2.0 (8) | C132—C91—C92—C133 | 48.9 (11) |
N3—O7—Al4B—O27B | 1 (2) | C132—C92—C93—C133 | 6.3 (19) |
Yb1B—O7—Al4B—O27B | −140 (2) | C91—C92—C93—C133 | −74 (2) |
N3—O7—Al4B—O11B | −106.9 (5) | C131—C92—C93—C133 | −40 (2) |
Yb1B—O7—Al4B—O11B | 112.2 (4) | C132—C92—C93—N15 | 83.9 (18) |
N3—O7—Al4B—O10B | 171.4 (4) | C91—C92—C93—N15 | 4 (3) |
Yb1B—O7—Al4B—O10B | 30.5 (4) | C131—C92—C93—N15 | 38 (2) |
N3—O7—Al4B—N9B | 86.6 (6) | C133—C92—C93—N15 | 77.6 (19) |
Yb1B—O7—Al4B—N9B | −54.3 (6) | C132—C92—C93—N23 | 83.9 (18) |
N3—O7—Al4B—O8 | −5.8 (4) | C91—C92—C93—N23 | 4 (3) |
Yb1B—O7—Al4B—O8 | −146.74 (15) | C131—C92—C93—N23 | 38 (2) |
N3—O7—Al4B—Yb1B | 140.9 (3) | C133—C92—C93—N23 | 77.6 (19) |
Al4B—O10B—N4B—C22B | 10.2 (17) | C91—C92—C93—C132 | −79.9 (18) |
Yb1B—O10B—N4B—C22B | 112.9 (13) | C131—C92—C93—C132 | −46.2 (12) |
Al4B—O11B—C22B—N4B | −28.0 (18) | C133—C92—C93—C132 | −6.3 (19) |
Al4B—O11B—C22B—C23B | 159.1 (14) | C89—N15—C93—C133 | 95 (2) |
O10B—N4B—C22B—O11B | 12 (2) | C129—N15—C93—C133 | 103 (2) |
O10B—N4B—C22B—C23B | −175.1 (15) | C89—N15—C93—C92 | −2 (3) |
O11B—C22B—C23B—C24B | 19 (3) | C129—N15—C93—C92 | 6 (2) |
N4B—C22B—C23B—C24B | −154.1 (17) | C133—N15—C93—C92 | −97 (2) |
O11B—C22B—C23B—C28B | −156.3 (18) | C89—N15—C93—N23 | 0 (100) |
N4B—C22B—C23B—C28B | 31 (3) | C129—N15—C93—N23 | 0 (100) |
C28B—C23B—C24B—C25B | 2 (3) | C133—N15—C93—N23 | 0 (100) |
C22B—C23B—C24B—C25B | −172.6 (18) | C89—N15—C93—C132 | 46 (2) |
C23B—C24B—C25B—C26B | −6 (3) | C129—N15—C93—C132 | 53.9 (18) |
C24B—C25B—C26B—C27B | 15 (4) | C133—N15—C93—C132 | −49.2 (16) |
C25B—C26B—C27B—C28B | −18 (4) | N15—C89—N23—C129 | 0 (100) |
C24B—C23B—C28B—O12B | 176.3 (18) | C90—C89—N23—C129 | −48 (9) |
C22B—C23B—C28B—O12B | −9 (3) | C130—C89—N23—C129 | −57 (10) |
C24B—C23B—C28B—C27B | −5 (3) | N15—C89—N23—C133 | 0 (100) |
C22B—C23B—C28B—C27B | 169.4 (17) | C90—C89—N23—C133 | 34 (4) |
C26B—C27B—C28B—O12B | −169 (2) | C130—C89—N23—C133 | 26 (3) |
C26B—C27B—C28B—C23B | 12 (3) | N15—C89—N23—C93 | 0 (36) |
C23B—C28B—O12B—Al6 | 105 (2) | C90—C89—N23—C93 | −1 (4) |
C27B—C28B—O12B—Al6 | −73 (2) | C130—C89—N23—C93 | −9 (3) |
Al3—O25B—N9B—C57B | 16 (3) | C133—C93—N23—C89 | 95 (2) |
Yb1B—O25B—N9B—C57B | 178 (2) | C92—C93—N23—C89 | −2 (3) |
Al3—O25B—N9B—Al4B | −151.9 (14) | N15—C93—N23—C89 | 0 (100) |
Yb1B—O25B—N9B—Al4B | 10 (3) | C132—C93—N23—C89 | 46 (2) |
O6B—Al3—O26B—C57B | −165.2 (17) | C133—C93—N23—C129 | 103 (2) |
N2—Al3—O26B—C57B | 29 (5) | C92—C93—N23—C129 | 6 (2) |
O28—Al3—O26B—C57B | −74.4 (18) | N15—C93—N23—C129 | 0 (51) |
O25B—Al3—O26B—C57B | 16 (2) | C132—C93—N23—C129 | 53.9 (18) |
N10—Al3—O26B—C57B | 103.9 (18) | C92—C93—N23—C133 | −97 (2) |
O25B—N9B—C57B—O26B | −4 (3) | N15—C93—N23—C133 | 0 (100) |
Al4B—N9B—C57B—O26B | 162.6 (19) | C132—C93—N23—C133 | −49.2 (16) |
O25B—N9B—C57B—C58B | −178 (2) | C89—C90—C129—N23 | −100 (11) |
Al4B—N9B—C57B—C58B | −11 (3) | C91—C90—C129—N23 | 22 (5) |
Al3—O26B—C57B—N9B | −11 (3) | C131—C90—C129—N23 | −12 (5) |
Al3—O26B—C57B—C58B | 162.8 (17) | C89—C90—C129—N15 | −100 (11) |
N9B—C57B—C58B—C59B | 174 (2) | C91—C90—C129—N15 | 22 (5) |
O26B—C57B—C58B—C59B | −1 (3) | C131—C90—C129—N15 | −12 (5) |
N9B—C57B—C58B—C63B | −11 (3) | C89—C90—C129—C130 | −71 (18) |
O26B—C57B—C58B—C63B | 175 (2) | C91—C90—C129—C130 | 50 (13) |
C63B—C58B—C59B—C60B | 1 (3) | C131—C90—C129—C130 | 17 (13) |
C57B—C58B—C59B—C60B | 177 (2) | C89—N23—C129—C90 | 113 (13) |
C58B—C59B—C60B—C61B | 0 (3) | C133—N23—C129—C90 | 11 (4) |
C59B—C60B—C61B—C62B | −1 (3) | C93—N23—C129—C90 | −22 (4) |
C60B—C61B—C62B—C63B | 1 (3) | C89—N23—C129—N15 | 0 (100) |
C61B—C62B—C63B—O27B | −176.6 (19) | C133—N23—C129—N15 | 0 (100) |
C61B—C62B—C63B—C58B | −1 (3) | C93—N23—C129—N15 | 0 (100) |
C59B—C58B—C63B—O27B | 175.0 (19) | C89—N23—C129—C130 | 107 (13) |
C57B—C58B—C63B—O27B | −1 (3) | C133—N23—C129—C130 | 5 (4) |
C59B—C58B—C63B—C62B | 0 (3) | C93—N23—C129—C130 | −28 (4) |
C57B—C58B—C63B—C62B | −175.9 (19) | C89—N15—C129—C90 | 113 (13) |
C62B—C63B—O27B—Al4B | −150.0 (15) | C133—N15—C129—C90 | 11 (4) |
C58B—C63B—O27B—Al4B | 35 (3) | C93—N15—C129—C90 | −22 (4) |
O7—Al4B—O27B—C63B | 45 (3) | C89—N15—C129—N23 | 0 (100) |
O11B—Al4B—O27B—C63B | 153.4 (15) | C133—N15—C129—N23 | 0 (100) |
O10B—Al4B—O27B—C63B | −125.0 (14) | C93—N15—C129—N23 | 0 (100) |
N9B—Al4B—O27B—C63B | −41.5 (15) | C89—N15—C129—C130 | 107 (13) |
O8—Al4B—O27B—C63B | 51.5 (14) | C133—N15—C129—C130 | 5 (4) |
Yb1B—Al4B—O27B—C63B | −81.3 (17) | C93—N15—C129—C130 | −28 (4) |
O3—Al2—O17—C36 | 123.0 (2) | C131—C91—C130—C129 | −104 (3) |
O4—Al2—O17—C36 | −56.5 (2) | C90—C91—C130—C129 | 68 (8) |
O5—Al2—O17—C36 | −139.3 (2) | C92—C91—C130—C129 | −23 (4) |
O16—Al2—O17—C36 | 20.2 (2) | C132—C91—C130—C129 | −60 (3) |
N1—Al2—O17—C36 | 35.4 (7) | C90—C91—C130—C131 | 172 (8) |
Yb1B—Al2—O17—C36 | −14.4 (2) | C92—C91—C130—C131 | 82 (2) |
Yb1—Al2—O17—C36 | −16.3 (2) | C132—C91—C130—C131 | 44.2 (11) |
O20—Al5—O18—C42 | −106.7 (3) | C131—C91—C130—C89 | −97 (3) |
O13—Al5—O18—C42 | 77.0 (3) | C90—C91—C130—C89 | 75 (8) |
O14—Al5—O18—C42 | 158.9 (3) | C92—C91—C130—C89 | −16 (4) |
N6—Al5—O18—C42 | −6.6 (3) | C132—C91—C130—C89 | −53 (3) |
Yb1B—Al5—O18—C42 | 38.8 (4) | C90—C129—C130—C91 | −118 (16) |
Yb1—Al5—O18—C42 | 44.8 (4) | N23—C129—C130—C91 | 37 (5) |
O18—Al5—O20—C43 | 157.8 (3) | N15—C129—C130—C91 | 37 (5) |
O19—Al5—O20—C43 | −19.3 (3) | C90—C129—C130—C131 | −159 (17) |
O13—Al5—O20—C43 | −36.0 (6) | N23—C129—C130—C131 | −4 (5) |
O14—Al5—O20—C43 | −110.8 (3) | N15—C129—C130—C131 | −4 (5) |
N6—Al5—O20—C43 | 67.4 (3) | C90—C129—C130—C89 | 113 (17) |
Yb1B—Al5—O20—C43 | 4.3 (3) | N23—C129—C130—C89 | −92 (9) |
Yb1—Al5—O20—C43 | −1.0 (3) | N15—C129—C130—C89 | −92 (9) |
O23—Al6—O21—C49 | −165.1 (3) | N23—C89—C130—C91 | 18 (4) |
N7—Al6—O21—C49 | 15.2 (3) | N15—C89—C130—C91 | 18 (4) |
O12B—Al6—O21—C49 | 88.1 (5) | C90—C89—C130—C91 | −117 (15) |
O29—Al6—O21—C49 | −72.3 (3) | N23—C89—C130—C129 | 72 (7) |
N11—Al6—O21—C49 | 107.3 (3) | N15—C89—C130—C129 | 72 (7) |
O23—Al6—O22—N8 | 3.12 (19) | C90—C89—C130—C129 | −63 (17) |
N7—Al6—O22—N8 | −178.0 (2) | N23—C89—C130—C131 | −24 (4) |
O12B—Al6—O22—N8 | 109.3 (5) | N15—C89—C130—C131 | −24 (4) |
O29—Al6—O22—N8 | −90.29 (19) | C90—C89—C130—C131 | −159 (16) |
N11—Al6—O22—N8 | 89.9 (2) | C90—C91—C131—C130 | −1.1 (11) |
O23—Al6—O22—Yb1 | 174.39 (16) | C92—C91—C131—C130 | −122.6 (13) |
N7—Al6—O22—Yb1 | −6.74 (17) | C132—C91—C131—C130 | −114.9 (13) |
O29—Al6—O22—Yb1 | 80.98 (16) | C130—C91—C131—C132 | 114.9 (13) |
N11—Al6—O22—Yb1 | −98.85 (17) | C90—C91—C131—C132 | 113.8 (14) |
O23—Al6—O22—Yb1B | 166.74 (16) | C92—C91—C131—C132 | −7.7 (15) |
N7—Al6—O22—Yb1B | −14.39 (16) | C130—C91—C131—C90 | 1.1 (11) |
O12B—Al6—O22—Yb1B | −87.1 (5) | C92—C91—C131—C90 | −121.5 (11) |
O29—Al6—O22—Yb1B | 73.33 (15) | C132—C91—C131—C90 | −113.8 (14) |
O21—Al6—O23—C50 | 170.8 (2) | C130—C91—C131—C92 | 122.6 (13) |
O22—Al6—O23—C50 | −2.1 (2) | C90—C91—C131—C92 | 121.5 (11) |
O12B—Al6—O23—C50 | −96.9 (5) | C132—C91—C131—C92 | 7.7 (15) |
O29—Al6—O23—C50 | 84.2 (2) | C129—C130—C131—C91 | 93 (3) |
N11—Al6—O23—C50 | −99.9 (2) | C89—C130—C131—C91 | 101 (3) |
O2—Al1—O24—C56 | −61.2 (2) | C91—C130—C131—C132 | −91 (2) |
O9—Al1—O24—C56 | −150.0 (2) | C129—C130—C131—C132 | 2 (4) |
N3—Al1—O24—C56 | 126.0 (2) | C89—C130—C131—C132 | 11 (4) |
N8—Al1—O24—C56 | 34.3 (2) | C91—C130—C131—C90 | −20 (25) |
Yb1—Al1—O24—C56 | 69.1 (3) | C129—C130—C131—C90 | 72 (24) |
Al1—O1—N1—C1 | −11.5 (3) | C89—C130—C131—C90 | 81 (25) |
Yb1—O1—N1—C1 | −146.39 (18) | C91—C130—C131—C92 | −47.8 (14) |
Yb1B—O1—N1—C1 | −146.99 (19) | C129—C130—C131—C92 | 45 (3) |
Al1—O1—N1—Al2 | 169.30 (11) | C89—C130—C131—C92 | 54 (3) |
Yb1—O1—N1—Al2 | 34.4 (2) | C129—C90—C131—C91 | 98 (3) |
Yb1B—O1—N1—Al2 | 33.77 (19) | C89—C90—C131—C91 | 106 (2) |
Al1—O1—N1—Yb1B | 135.53 (16) | C129—C90—C131—C130 | −103 (26) |
Al1—O1—N1—Yb1 | 134.94 (17) | C89—C90—C131—C130 | −95 (26) |
Al2—O4—N2—C8B | 8.6 (3) | C91—C90—C131—C130 | 159 (25) |
Yb1B—O4—N2—C8B | 138.7 (2) | C129—C90—C131—C132 | 7 (3) |
Al2—O4—N2—C8 | 8.6 (3) | C89—C90—C131—C132 | 16 (3) |
Yb1—O4—N2—C8 | 138.9 (2) | C91—C90—C131—C132 | −90 (2) |
Al2—O4—N2—Al3 | −164.42 (12) | C129—C90—C131—C92 | 49 (2) |
Yb1B—O4—N2—Al3 | −34.4 (3) | C89—C90—C131—C92 | 58 (2) |
Yb1—O4—N2—Al3 | −34.1 (2) | C91—C90—C131—C92 | −48.1 (13) |
Al4B—O7—N3—C15 | 3.6 (4) | C132—C92—C131—C91 | −169 (2) |
Al4—O7—N3—C15 | 7.3 (3) | C93—C92—C131—C91 | −112 (2) |
Yb1—O7—N3—C15 | 138.1 (2) | C133—C92—C131—C91 | −127.0 (18) |
Yb1B—O7—N3—C15 | 140.3 (2) | C132—C92—C131—C130 | −119.8 (17) |
Al4B—O7—N3—Al1 | −176.6 (3) | C93—C92—C131—C130 | −62 (2) |
Al4—O7—N3—Al1 | −172.85 (12) | C91—C92—C131—C130 | 49 (2) |
Yb1—O7—N3—Al1 | −42.1 (2) | C133—C92—C131—C130 | −77.6 (16) |
Yb1B—O7—N3—Al1 | −39.9 (2) | C93—C92—C131—C132 | 57.5 (14) |
Al5—O13—N5—C29 | 7.8 (4) | C91—C92—C131—C132 | 169 (2) |
Yb1B—O13—N5—C29 | −104.4 (3) | C133—C92—C131—C132 | 42.2 (10) |
Yb1—O13—N5—C29 | −105.7 (3) | C132—C92—C131—C90 | −121.1 (16) |
Al2—O16—N6—C36 | 16.3 (3) | C93—C92—C131—C90 | −63.6 (17) |
Yb1B—O16—N6—C36 | 121.8 (2) | C91—C92—C131—C90 | 48.1 (15) |
Yb1—O16—N6—C36 | 122.6 (2) | C133—C92—C131—C90 | −78.9 (13) |
Al2—O16—N6—Al5 | −144.56 (13) | C93—C92—C132—C133 | −3.3 (10) |
Yb1B—O16—N6—Al5 | −39.1 (2) | C91—C92—C132—C133 | 116.8 (12) |
Yb1—O16—N6—Al5 | −38.28 (19) | C131—C92—C132—C133 | 122.5 (13) |
Al2—O16—N6—Yb1B | −105.48 (15) | C93—C92—C132—C131 | −125.7 (12) |
Al5—O19—N7—C43 | −18.8 (3) | C91—C92—C132—C131 | −5.6 (11) |
Yb1B—O19—N7—C43 | −134.3 (3) | C133—C92—C132—C131 | −122.5 (13) |
Yb1—O19—N7—C43 | −143.1 (2) | C91—C92—C132—C93 | 120.1 (12) |
Al5—O19—N7—Al6 | 151.64 (16) | C131—C92—C132—C93 | 125.7 (12) |
Yb1B—O19—N7—Al6 | 36.2 (3) | C133—C92—C132—C93 | 3.3 (10) |
Yb1—O19—N7—Al6 | 27.3 (3) | C93—C92—C132—C91 | −120.1 (12) |
Al6—O22—N8—C50 | −3.5 (3) | C131—C92—C132—C91 | 5.6 (11) |
Yb1—O22—N8—C50 | −175.99 (19) | C133—C92—C132—C91 | −116.8 (12) |
Yb1B—O22—N8—C50 | −167.85 (19) | C91—C131—C132—C92 | 9.6 (19) |
Al6—O22—N8—Al1 | 165.47 (13) | C130—C131—C132—C92 | 75 (2) |
Yb1—O22—N8—Al1 | −7.0 (3) | C90—C131—C132—C92 | 72 (2) |
Yb1B—O22—N8—Al1 | 1.1 (3) | C91—C131—C132—C133 | −67 (3) |
Al1—O2—C1—N1 | 7.9 (3) | C130—C131—C132—C133 | −2 (3) |
Al1—O2—C1—C2 | −172.2 (2) | C90—C131—C132—C133 | −5 (3) |
O1—N1—C1—O2 | 2.5 (4) | C92—C131—C132—C133 | −76.9 (19) |
Al2—N1—C1—O2 | −178.33 (19) | C91—C131—C132—C93 | −38 (2) |
Yb1B—N1—C1—O2 | −45.6 (5) | C130—C131—C132—C93 | 28 (3) |
Yb1—N1—C1—O2 | −37.2 (4) | C90—C131—C132—C93 | 25 (3) |
O1—N1—C1—C2 | −177.3 (2) | C92—C131—C132—C93 | −47.6 (12) |
Al2—N1—C1—C2 | 1.8 (4) | C130—C131—C132—C91 | 66 (3) |
Yb1B—N1—C1—C2 | 134.6 (3) | C90—C131—C132—C91 | 63 (2) |
Yb1—N1—C1—C2 | 142.9 (2) | C92—C131—C132—C91 | −9.6 (19) |
O2—C1—C2—C3 | −11.8 (4) | C133—C93—C132—C92 | −173 (2) |
N1—C1—C2—C3 | 168.1 (3) | N15—C93—C132—C92 | −116.0 (14) |
O2—C1—C2—C7 | 165.7 (3) | N23—C93—C132—C92 | −116.0 (14) |
N1—C1—C2—C7 | −14.5 (4) | C92—C93—C132—C133 | 173 (2) |
C7—C2—C3—C4 | −2.2 (5) | N15—C93—C132—C133 | 56.9 (15) |
C1—C2—C3—C4 | 175.3 (3) | N23—C93—C132—C133 | 56.9 (15) |
C2—C3—C4—C5 | −0.4 (6) | C133—C93—C132—C131 | −113 (2) |
C3—C4—C5—C6 | 2.2 (6) | C92—C93—C132—C131 | 59.8 (16) |
C4—C5—C6—C7 | −1.4 (6) | N15—C93—C132—C131 | −56.2 (18) |
Al2—O3—C7—C6 | −159.4 (3) | N23—C93—C132—C131 | −56.2 (18) |
Al2—O3—C7—C2 | 22.3 (5) | C133—C93—C132—C91 | −129.8 (19) |
C5—C6—C7—O3 | −179.5 (3) | C92—C93—C132—C91 | 43.1 (9) |
C5—C6—C7—C2 | −1.2 (5) | N15—C93—C132—C91 | −72.9 (12) |
C3—C2—C7—O3 | −178.8 (3) | N23—C93—C132—C91 | −72.9 (12) |
C1—C2—C7—O3 | 3.8 (5) | C131—C91—C132—C92 | −168 (2) |
C3—C2—C7—C6 | 2.9 (5) | C130—C91—C132—C92 | 126.4 (19) |
C1—C2—C7—C6 | −174.5 (3) | C90—C91—C132—C92 | 119.5 (18) |
Al2—O5—C8—N2 | −6.2 (3) | C131—C91—C132—C133 | 124 (2) |
Al2—O5—C8—C9 | 176.4 (3) | C130—C91—C132—C133 | 58 (2) |
O4—N2—C8—O5 | −1.6 (4) | C90—C91—C132—C133 | 51 (2) |
Al3—N2—C8—O5 | 170.4 (2) | C92—C91—C132—C133 | −68.3 (15) |
O4—N2—C8—C9 | 175.8 (3) | C130—C91—C132—C131 | −66 (2) |
Al3—N2—C8—C9 | −12.2 (5) | C90—C91—C132—C131 | −72 (2) |
O5—C8—C9—C10 | −4.2 (6) | C92—C91—C132—C131 | 168 (2) |
N2—C8—C9—C10 | 178.4 (4) | C131—C91—C132—C93 | 145 (2) |
O5—C8—C9—C14 | 174.2 (4) | C130—C91—C132—C93 | 79.8 (17) |
N2—C8—C9—C14 | −3.3 (7) | C90—C91—C132—C93 | 72.9 (17) |
C14—C9—C10—C11 | 0.3 (8) | C92—C91—C132—C93 | −46.6 (11) |
C8—C9—C10—C11 | 178.7 (5) | C92—C93—C133—N23 | 117.0 (11) |
C9—C10—C11—C12 | −0.5 (8) | N15—C93—C133—N23 | 0.000 (1) |
C10—C11—C12—C13 | 0.1 (8) | C132—C93—C133—N23 | 122.3 (11) |
C11—C12—C13—C14 | 0.4 (8) | C92—C93—C133—N15 | 117.0 (11) |
C12—C13—C14—O6 | 179.4 (5) | N23—C93—C133—N15 | 0.000 (1) |
C12—C13—C14—C9 | −0.5 (7) | C132—C93—C133—N15 | 122.3 (11) |
C10—C9—C14—O6 | −179.7 (4) | C92—C93—C133—C132 | −5.3 (15) |
C8—C9—C14—O6 | 2.0 (8) | N15—C93—C133—C132 | −122.3 (11) |
C10—C9—C14—C13 | 0.2 (7) | N23—C93—C133—C132 | −122.3 (11) |
C8—C9—C14—C13 | −178.1 (5) | N15—C93—C133—C92 | −117.0 (12) |
C13—C14—O6—Al3 | −164.6 (3) | N23—C93—C133—C92 | −117.0 (12) |
C9—C14—O6—Al3 | 15.3 (6) | C132—C93—C133—C92 | 5.3 (16) |
O26—Al3—O6—C14 | 156.4 (4) | C89—N23—C133—C93 | −101 (2) |
N2—Al3—O6—C14 | −22.2 (3) | C129—N23—C133—C93 | −91 (2) |
O28—Al3—O6—C14 | 66.1 (3) | C89—N23—C133—N15 | 0 (100) |
N10—Al3—O6—C14 | −112.5 (3) | C129—N23—C133—N15 | 0 (100) |
Al2—O5—C8B—N2 | −6.2 (3) | C93—N23—C133—N15 | 0 (100) |
Al2—O5—C8B—C9B | 165.4 (19) | C89—N23—C133—C132 | −15 (3) |
O4—N2—C8B—O5 | −1.6 (4) | C129—N23—C133—C132 | −5 (3) |
Al3—N2—C8B—O5 | 170.4 (2) | C93—N23—C133—C132 | 86 (2) |
O4—N2—C8B—C9B | −173.7 (17) | C89—N23—C133—C92 | −56.3 (18) |
Al3—N2—C8B—C9B | −1.8 (18) | C129—N23—C133—C92 | −45.8 (19) |
O5—C8B—C9B—C10B | 2 (4) | C93—N23—C133—C92 | 44.8 (14) |
N2—C8B—C9B—C10B | 173 (2) | C89—N15—C133—C93 | −101 (2) |
O5—C8B—C9B—C14B | 177 (2) | C129—N15—C133—C93 | −91 (2) |
N2—C8B—C9B—C14B | −11 (4) | C89—N15—C133—N23 | 0 (100) |
C14B—C9B—C10B—C11B | 0 (5) | C129—N15—C133—N23 | 0 (100) |
C8B—C9B—C10B—C11B | 176 (3) | C93—N15—C133—N23 | 0 (100) |
C9B—C10B—C11B—C12B | 3 (4) | C89—N15—C133—C132 | −15 (3) |
C10B—C11B—C12B—C13B | −4 (4) | C129—N15—C133—C132 | −5 (3) |
C11B—C12B—C13B—C14B | 3 (4) | C93—N15—C133—C132 | 86 (2) |
C12B—C13B—C14B—O6B | −171 (2) | C89—N15—C133—C92 | −56.3 (18) |
C12B—C13B—C14B—C9B | 0 (4) | C129—N15—C133—C92 | −45.8 (19) |
C10B—C9B—C14B—O6B | 169 (3) | C93—N15—C133—C92 | 44.8 (14) |
C8B—C9B—C14B—O6B | −7 (5) | C92—C132—C133—C93 | 6.0 (18) |
C10B—C9B—C14B—C13B | −2 (5) | C131—C132—C133—C93 | 80 (3) |
C8B—C9B—C14B—C13B | −178 (3) | C91—C132—C133—C93 | 54 (2) |
C13B—C14B—O6B—Al3 | −151.4 (17) | C92—C132—C133—N23 | −71 (2) |
C9B—C14B—O6B—Al3 | 38 (3) | C131—C132—C133—N23 | 3 (3) |
O26B—Al3—O6B—C14B | 144.8 (17) | C93—C132—C133—N23 | −76.9 (18) |
N2—Al3—O6B—C14B | −38.6 (15) | C91—C132—C133—N23 | −23 (2) |
O28—Al3—O6B—C14B | 49.7 (15) | C92—C132—C133—N15 | −71 (2) |
N10—Al3—O6B—C14B | −128.9 (15) | C131—C132—C133—N15 | 3 (3) |
Al4—O8—C15—N3 | −13.7 (3) | C93—C132—C133—N15 | −76.9 (18) |
Al4B—O8—C15—N3 | −7.4 (4) | C91—C132—C133—N15 | −23 (2) |
Al4—O8—C15—C16 | 164.3 (2) | C131—C132—C133—C92 | 74.3 (19) |
Al4B—O8—C15—C16 | 170.6 (3) | C93—C132—C133—C92 | −6.0 (18) |
O7—N3—C15—O8 | 3.8 (4) | C91—C132—C133—C92 | 47.5 (10) |
Al1—N3—C15—O8 | −175.9 (2) | C132—C92—C133—C93 | −172 (2) |
O7—N3—C15—C16 | −174.2 (2) | C91—C92—C133—C93 | 117 (2) |
Al1—N3—C15—C16 | 6.0 (4) | C131—C92—C133—C93 | 143 (2) |
O8—C15—C16—C17 | 11.2 (4) | C132—C92—C133—N23 | 125.3 (16) |
N3—C15—C16—C17 | −170.8 (3) | C93—C92—C133—N23 | −62.5 (15) |
O8—C15—C16—C21 | −165.1 (3) | C91—C92—C133—N23 | 54.2 (17) |
N3—C15—C16—C21 | 12.9 (4) | C131—C92—C133—N23 | 80.6 (13) |
C21—C16—C17—C18 | −2.7 (5) | C132—C92—C133—N15 | 125.3 (16) |
C15—C16—C17—C18 | −179.0 (3) | C93—C92—C133—N15 | −62.5 (15) |
C16—C17—C18—C19 | −0.2 (5) | C91—C92—C133—N15 | 54.2 (17) |
C17—C18—C19—C20 | 1.8 (5) | C131—C92—C133—N15 | 80.6 (13) |
C18—C19—C20—C21 | −0.6 (5) | C93—C92—C133—C132 | 172 (2) |
Al1—O9—C21—C20 | 144.7 (2) | C91—C92—C133—C132 | −71.1 (16) |
Al1—O9—C21—C16 | −37.9 (4) | C131—C92—C133—C132 | −44.7 (11) |
C19—C20—C21—O9 | 175.3 (3) | C143—N25—C139—C140 | 0.0 |
C19—C20—C21—C16 | −2.2 (4) | N25—C139—C140—C141 | 0.0 |
C17—C16—C21—O9 | −173.6 (3) | C139—C140—C141—C142 | 0.0 |
C15—C16—C21—O9 | 2.6 (4) | C140—C141—C142—C143 | 0.0 |
C17—C16—C21—C20 | 3.8 (4) | C141—C142—C143—N25 | 0.0 |
C15—C16—C21—C20 | −179.9 (3) | C139—N25—C143—C142 | 0.0 |
Al5—O14—C29—N5 | −1.0 (4) | C98—N16—C94—C95 | 0.7 (7) |
Al5—O14—C29—C30 | −179.3 (3) | N16—C94—C95—C96 | −1.4 (7) |
O13—N5—C29—O14 | −4.6 (5) | C94—C95—C96—C97 | 1.4 (9) |
O13—N5—C29—C30 | 173.6 (3) | C95—C96—C97—C98 | −0.8 (11) |
O14—C29—C30—C31 | 7.8 (6) | C94—N16—C98—C97 | −0.1 (8) |
N5—C29—C30—C31 | −170.3 (4) | C96—C97—C98—N16 | 0.1 (10) |
O14—C29—C30—C35 | −174.5 (4) | C103—N17—C99—C100 | −4 (4) |
N5—C29—C30—C35 | 7.3 (6) | N17—C99—C100—C101 | −4 (4) |
C35—C30—C31—C32 | 1.0 (7) | C99—C100—C101—C102 | 15 (3) |
C29—C30—C31—C32 | 178.8 (5) | C100—C101—C102—C103 | −18 (3) |
C30—C31—C32—C33 | −1.2 (9) | C99—N17—C103—C102 | 1 (3) |
C31—C32—C33—C34 | 0.7 (9) | C101—C102—C103—N17 | 9 (3) |
C32—C33—C34—C35 | −0.1 (9) | C138—N24—C134—C135 | 6 (3) |
C31—C30—C35—O15 | −179.5 (5) | N24—C134—C135—C136 | 0 (3) |
C29—C30—C35—O15 | 2.9 (7) | C134—C135—C136—C137 | −15 (3) |
C31—C30—C35—C34 | −0.4 (7) | C135—C136—C137—C138 | 23 (2) |
C29—C30—C35—C34 | −178.1 (4) | C134—N24—C138—C137 | 4 (3) |
C33—C34—C35—O15 | 179.0 (5) | C136—C137—C138—N24 | −17 (2) |
C33—C34—C35—C30 | 0.0 (8) | C108—N18—C104—C105 | −0.9 (9) |
Al2—O17—C36—N6 | −17.2 (4) | N18—C104—C105—C106 | 3.0 (9) |
Al2—O17—C36—C37 | 163.0 (2) | C104—C105—C106—C107 | −2.8 (9) |
O16—N6—C36—O17 | 0.0 (4) | C105—C106—C107—C108 | 0.8 (9) |
Al5—N6—C36—O17 | 158.8 (2) | C104—N18—C108—C107 | −1.6 (11) |
Yb1B—N6—C36—O17 | 52.2 (4) | C106—C107—C108—N18 | 1.5 (12) |
O16—N6—C36—C37 | 179.8 (2) | C113—N19—C109—C110 | 1.6 (9) |
Al5—N6—C36—C37 | −21.4 (4) | N19—C109—C110—C111 | −2.7 (9) |
Yb1B—N6—C36—C37 | −128.0 (3) | C109—C110—C111—C112 | 1.5 (7) |
O17—C36—C37—C38 | 8.1 (5) | C110—C111—C112—C113 | 0.6 (7) |
N6—C36—C37—C38 | −171.7 (3) | C109—N19—C113—C112 | 0.9 (9) |
O17—C36—C37—C42 | −171.0 (3) | C111—C112—C113—N19 | −1.9 (9) |
N6—C36—C37—C42 | 9.2 (5) | C118—N20—C114—C115 | −2.6 (10) |
C42—C37—C38—C39 | −1.3 (6) | N20—C114—C115—C116 | 2.4 (11) |
C36—C37—C38—C39 | 179.6 (4) | C114—C115—C116—C117 | −0.6 (10) |
C37—C38—C39—C40 | 0.2 (8) | C115—C116—C117—C118 | −0.9 (11) |
C38—C39—C40—C41 | 0.2 (9) | C114—N20—C118—C117 | 1.0 (11) |
C39—C40—C41—C42 | 0.5 (9) | C116—C117—C118—N20 | 0.8 (12) |
Al5—O18—C42—C41 | −179.7 (3) | C123—N21—C119—C120 | −4 (3) |
Al5—O18—C42—C37 | −1.4 (6) | N21—C119—C120—C121 | −9 (4) |
C40—C41—C42—O18 | 176.8 (5) | C119—C120—C121—C122 | 11 (4) |
C40—C41—C42—C37 | −1.6 (7) | C120—C121—C122—C123 | 0 (2) |
C38—C37—C42—O18 | −176.3 (4) | C121—C122—C123—N21 | −13 (4) |
C36—C37—C42—O18 | 2.7 (5) | C119—N21—C123—C122 | 16 (4) |
D—H···A | D—H | H···A | D···A | D—H···A |
N4—H4N···O12 | 0.88 | 1.95 | 2.593 (4) | 129 |
O12—H12O···N15 | 0.84 | 1.79 | 2.578 (6) | 156 |
C62—H62···O17i | 0.95 | 2.52 | 3.331 (5) | 144 |
O15—H15···N14 | 0.84 | 1.95 | 2.762 (14) | 162 |
O15—H15···N22 | 0.84 | 1.70 | 2.526 (16) | 168 |
O28—H28A···N13 | 0.84 (2) | 1.80 (2) | 2.638 (4) | 177 (4) |
O29—H29A···O16 | 0.91 (2) | 1.82 (2) | 2.702 (3) | 163 (5) |
O29—H29B···N18 | 0.94 (2) | 1.88 (3) | 2.698 (5) | 144 (4) |
O30—H30A···N19 | 0.87 (2) | 2.12 (2) | 2.828 (8) | 138 (4) |
O30—H30B···N20 | 0.87 (2) | 2.17 (2) | 3.020 (12) | 167 (10) |
N5—H5N···O15 | 0.88 | 1.98 | 2.635 (4) | 130 |
C68—H68···O4 | 0.95 | 2.30 | 3.078 (4) | 139 |
N12—H12A···O9 | 0.88 | 1.78 | 2.612 (4) | 157 |
C74—H74···O28 | 0.95 | 2.48 | 3.407 (5) | 164 |
C130—H130···O18ii | 0.95 | 2.49 | 3.306 (19) | 144 |
N16—H16···O27 | 0.88 | 1.77 | 2.637 (4) | 170 |
C94—H94···O3i | 0.95 | 2.28 | 3.150 (5) | 152 |
Symmetry codes: (i) x+1, y, z; (ii) −x, −y+1, −z+1. |
Avg. Bond length | BVS value | Assigned oxidation state | |
1 | 2.451 | 2.96 | 3+ |
Gd1 | 1.927 | 3.07 | 3+ |
Al1 | 1.903 | 3.03 | 3+ |
Al2 | 1.903 | 3.03 | 3+ |
Al3 | 1.927 | 3.12 | 3+ |
Al4 | 1.904 | 3.03 | 3+ |
Al5 | 1.909 | 2.99 | 3+ |
Al6 | 1.925 | 3.13 | 3+ |
2 | |||
Dy1 | 2.429 | 2.93 | 3+ |
Al1 | 1.928 | 3.06 | 3+ |
Al2 | 1.905 | 3.02 | 3+ |
Al3 | 1.928 | 3.13 | 3+ |
Al4 | 1.906 | 3.01 | 3+ |
Al5 | 1.910 | 2.98 | 3+ |
Al6 | 1.929 | 3.10 | 3+ |
3 | |||
Yb1 | 2.401 | 3.01 | 3+ |
Al1 | 1.925 | 3.09 | 3+ |
Al2 | 1.903 | 3.04 | 3+ |
Al3 | 1.927 | 3.14 | 3+ |
Al4 | 1.903 | 3.04 | 3+ |
Al5 | 1.908 | 3.00 | 3+ |
Al6 | 1.923 | 3.16 | 3+ |
Shape | 1 | 2 | 3 |
GdIII | DyIII | YbIII | |
Enneagon (D9h) | 36.299 | 36.527 | 36.772 |
Octagonal pyramid (C8v) | 21.736 | 21.994 | 22.187 |
Heptagonal bipyramid (D7h) | 18.428 | 18.337 | 18.184 |
Johnson triangular cupola (J3; C3v) | 14.752 | 14.745 | 14.922 |
Capped cube (J8; C4v) | 10.973 | 10.868 | 10.760 |
Spherical-relaxed capped cube (C4v) | 9.628 | 9.517 | 9.336 |
Capped square antiprism (J10; C4v) | 2.167 | 2.069 | 1.995 |
Spherical capped square antiprism (C4v) | 1.083 | 0.991 | 0.931 |
Tricapped trigonal prism (J51; D3h) | 3.615 | 3.502 | 3.477 |
Spherical tricapped trigonal prism (D3h) | 1.630 | 1.495 | 1.416 |
Tridiminished icosahedron (J63; C3v) | 9.897 | 10.055 | 10.392 |
Hula-hoop (C2v) | 11.188 | 11.261 | 11.319 |
Muffin (Cs) | 1.512 | 1.410 | 1.323 |
Shape | Hexagon (D6h) | Pentagonal pyramid (C5v) | Octahedron (Oh) | Trigonal prism (D3h) | Johnson pentagonal pyramid (J2; C5v) |
1 | |||||
Al1 | 32.418 | 23.116 | 1.169 | 11.045 | 26.739 |
Al2 | 32.325 | 24.090 | 1.051 | 11.660 | 28.072 |
Al3 | 32.145 | 28.115 | 0.359 | 15.996 | 31.334 |
Al4 | 32.026 | 21.009 | 1.849 | 10.377 | 25.143 |
Al5 | 33.155 | 24.678 | 1.010 | 11.355 | 29.094 |
Al6 | 31.208 | 26.444 | 0.545 | 14.205 | 29.948 |
2 | |||||
Al1 | 32.411 | 22.992 | 1.193 | 10.964 | 26.633 |
Al2 | 32.195 | 24.025 | 1.062 | 11.646 | 28.028 |
Al3 | 32.171 | 28.051 | 0.373 | 15.798 | 31.301 |
Al4 | 31.906 | 20.957 | 1.876 | 10.211 | 25.080 |
Al5 | 33.259 | 24.897 | 0.991 | 11.361 | 29.274 |
Al6 | 31.373 | 26.373 | 0.523 | 14.176 | 29.954 |
3 | |||||
Al1 | 32.249 | 22.745 | 1.242 | 10.764 | 26.382 |
Al2 | 32.079 | 23.869 | 1.102 | 11.552 | 27.871 |
Al3 | 32.394 | 28.034 | 0.402 | 15.728 | 31.290 |
Al4 | 31.648 | 20.968 | 1.909 | 9.946 | 25.072 |
Al5 | 33.130 | 24.935 | 1.018 | 11.346 | 29.066 |
Al6 | 31.218 | 25.913 | 0.625 | 13.947 | 29.445 |
Funding information
Funding for this research was provided by: Faculty Professional Development Council, Pennsylvania State System of Higher Education (grant to C. M. Zaleski); National Science Foundation (grant No. CHE 1625543 to M. Zeller).
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