research papers
Insights into molecular recognition from the crystal structures of p-tert-butylcalix[6]arene complexed with different solvents
aFaculty of Chemistry, University of Warsaw, Pasteura 1, Warsaw, Poland
*Correspondence e-mail: mmalinska@chem.uw.edu.pl
p-tert-butylcalix[6]arene (TBC6) was crystallized with different guest molecules (cyclohexane, anisole, heptane, toluene, benzene, methyl acetate, ethyl acetate, dichloromethane, tetrahydrofuran and pyridine) and the obtained structures were characterized by X-ray diffraction. With most solvents, 1:1 and/or 1:3 host–guest complexes were formed, although other stoichiometries were also observed with small guest molecules, and crystallization from ethyl acetate produced the unsolvated form. The calculated fill percentage of the TBC6 cavity was ∼55% for apolar guests and significantly lower for polar solvents, indicating that polar molecules can bind to apolar cavities with significantly lower packing coefficients. The most stable crystals were formed by 1:1 host–guest inclusion complexes. The ratio between the apolar surface area and the volume was used to predict the formation of inclusion versus exclusion complexes, with inclusion complexes observed at ratios <40. These findings allow the binding of potential guest molecules to be predicted and a suitable crystal packing for the designed properties to be obtained.
are host molecules that can form complexes with one or more guest molecules, and molecular recognition in can be affected by many factors. With a view to establishing molecular recognition rules, the host1. Introduction
). have been applied in various fields, including in biology (Danylyuk & Suwinska, 2009; Danylyuk & Fedin, 2012) and in the design of pharmaceutical agents (Yousaf et al., 2015; Da Silva et al., 2004; Nimse & Kim, 2013). They have also been shown to form metal nanoparticles (Zhou et al., 2014; Pulkkinen et al., 2014) and organic nanoparticles (Jiang et al., 2014), in addition to serving as the basis for sensor construction (Montmeat et al., 2014) and being applicable as extractants for the f-block elements.
which are vase-like molecules, are widely used in supramolecular chemistry due to the fact that they can be prepared relatively easily, and can be selectively functionalized at different positions to obtain desired shapes and functions (Gutsche, 2008The calix[n]arene molecular skeleton consists of a series of phenol rings linked by methylene groups, and structural variants can be obtained by changing the bridging unit or the number of phenolic hydroxyl functionalities. Owing to their flexible and geometrically variable interior cavity, which is large enough to accommodate one or more smaller molecules, calix[n]arenes can function as molecular containers or host molecules (Liao et al., 2009; Dalgarno et al., 2006; Leśniewska et al., 2019). The formation of their host–guest complexes is stabilized by intermolecular forces, such as ionic interactions, hydrogen bonding, π–π interactions, hydrophobic forces and van der Waals forces.
Cornforth et al. (1955, 1973) first recognized the ability of calix[4]arenes to assume four conformations, in which various numbers of project upward or downward relative to an average plane defined by the bridging methylene groups. The calix[5]arenes also have only four true `up/down' conformers, whereas the calix[6]arenes have eight and the calix[8]arenes have sixteen. To date, most research in this field has been devoted to the calix[4]arenes, since they can be modified selectively and are easier to crystallize. The cavity size of the basic calix[4]arene is small, and so in the context of host–guest chemistry, the application of the larger calix[6]arenes could be advantageous; however, the structures and properties of larger have received little research attention.
The conformations of the parent calix[6]arene have been described as distorted-cone, pinched-cone and 1,2,3-alternate structures. In this context, Bott and co-workers (Wolfgong et al., 1996) showed that the conformation in the solid state is a function of the solvent from which the compound is crystallized. When the solvent (e.g. benzene) cannot hydrogen bond with the OH groups of the calixarene, the pinched-cone conformation is obtained, in which all the OH groups are intramolecularly hydrogen bonded in a cyclic array. However, when the solvent [e.g. acetone or dimethyl sulfoxide (DMSO)] can disrupt the intramolecular hydrogen bonding, the calixarene assumes a distorted 1,2,3-alternate conformation. However, pyridine (Malinska, 2021) and DMSO (Martins et al., 2017), which are both molecules that can form hydrogen bonds, crystallize with p-tert-butylcalix[6]arene (TBC6) in a winged-cone conformation. This conformation exists only in the metastable at room temperature, and dissolves to form crystal structures with lower host–guest ratios or pinched-cone conformations. TBC6 without solvent molecules has only been obtained by (Galindo-García & Torres, 2020).
A study by Mecozzi & Rebek (1998) based on several supramolecular hydrogen-bonded capsules with internal cavities of different sizes led to the proposal of the 55% rule, which states that the hydrophobic space of a host is energetically best filled with a lipophilic shape-complementary guest at a packing coefficient of 0.55 ± 0.09. Studies on guest complexation in the highly confined spaces of supramolecular capsules and container molecules have confirmed that shape-complementary guests have an optimal size (Scarso et al., 2003; Trembleau & Rebek, 2003; Zhang et al., 2014; Gottschalk et al., 2008). For lipophilic guests, the optimal packing coefficient is approximately 55%, but this value increases to approximately 63% when additional polar interactions are established (Tsuzuki et al., 2006; Shibasaki et al., 2007; Nishio et al., 2014; Hornung et al., 2011). However, in protein–ligand systems, which also possess a dominating hydrophobic character, the greatest correlation has been found between the binding free energy and the burial of apolar surfaces upon complex formation (Olsson et al., 2008). Therefore, to understand molecular recognition in many potential factors should be considered, including the sizes and shapes of the guest molecules and the host binding cavity, the polarity, and the propensity to form hydrogen bonds and other noncovalent interactions.
Thus, in this study, the crystallization of TBC6 with different solvents is investigated, and the crystal structures of the obtained complexes are determined to establish general molecular recognition rules. The focus of this study is to establish guest-molecule properties based on new complexes and also on complexes found in the Cambridge Structural Database (CSD) (Groom et al., 2016) that enable the prediction of potential new guests for binding to the calixarene cavities to yield designed crystal structures. Additionally, analysis is completed by carrying out interaction energy calculations to understand the general trends in host–guest complex formation that centre on the energy rather than the geometric parameters and interaction types.
2. Experimental
2.1. Crystallization
Crystals of inclusion complexes were obtained by crystallization from saturated solutions of the host (TBC6) with various guests, i.e. cyclohexane, anisole, n-heptane, toluene, benzene, methyl acetate, ethyl acetate, dichloromethane (DCM), tetrahydrofuran (THF) and pyridine. Saturated solutions were prepared by dissolving the host in warm solvent under gentle stirring. The solutions were then slowly cooled and the solvent allowed to evaporate, which resulted in crystallization of the desired inclusion compounds. TBC6 crystallized from benzene to give structure 1; from pyridine to give structures 2 and 8; from DCM to give structures 3, 12 and 13; from cyclohexane to give structure 4; from toluene to give structure 5; from methyl acetate to give structure 6; from THF to give structure 7; from anisole to give structure 9; from n-heptane to give structure 10; and from ethyl acetate to give structure 11. Crystal 3, which possesses a host–guest ratio of 1:3, was obtained from supersaturated DCM solutions. However, when TBC6 was crystallized from an undersaturated DCM solution at 303.15 K, more complexes with 1:4 (12) and 1:2 (13) host–guest ratios were observed. In addition, we found that structure 12 grew in more saturated solutions than structure 13. Specific details are found in the supporting information (Table S1).
2.2. X-ray diffraction
Single-crystal X-ray diffraction (XRD) measurements of structures 1–13 were carried out on an Agilent Technologies Xcalibur CCD diffractometer equipped with a copper or molybdenum sealed X-ray tube (Mo K radiation, λ = 0.71073 Å; Cu K, λ = 1.54184 Å), a graphite monochromator and a nitrogen gas-flow device (Oxford Cryosystems). In all cases, single crystals of suitable sizes were mounted on a goniometer head using Paratone N oil and cooled to 100 K. Data collection strategies, based solely on ω scans, were optimized by applying the appropriate algorithms implemented within CrysAlisPro (Rigaku Oxford Diffraction, 2020). Unit-cell parameter determination, raw diffraction image integration, oblique incidence effects, multiscan absorption corrections and frame-to-frame scaling were performed using the diffractometer software. The final data collection parameters are summarized in Tables S2–S4 in the supporting information. Crystal structures 2 and 8 were previously reported (Malinska, 2021) and files were deposited in the CSD as ELULOV01 and ELUMAC.
2.3. Structure solution and refinement
All structures were solved using SHELXT program (Sheldrick, 2015b) and refined with the SHELXL program (Sheldrick, 2015a) within the independent atom model (IAM) approximation. In all cases, the positions of the hydrogen atoms were constrained. Positional disorder was observed in all the crystal structures, and some restraints and constraints were applied during structure to achieve reasonable geometric parameters and anisotropic displacement parameters (ADPs). Details are available in the supporting information.
implemented in the2.4. Crystal structures of TBC6 in the CSD
We analysed the CSD (Version 5.42, November 2020 plus two updates) to find crystal structures of TBC6 in pinched-cone conformations. The CSD was queried for error-free organic crystal structures determined at room temperature or below. A total of ten different crystal structures were found: KAHJUY (benzene 1:3; Halit et al., 1988), KENBUA (tetrachloroethene 1:1; Andreetti et al., 1989), LODNIB (carbon disulfide 1:1; Schatz, Schildbach et al., 2000), TECDUB (DCM 1:2; Felsmann et al., 2006), UWIVUS (chlorobenzene 1:1; Ramon et al., 2011), UWIWAZ (bromobenzene 1:1; Ramon et al., 2011), VARGOL (acetonitrile 2:3; Dale et al., 2003), VARGUR (acetonitrile 1:2; Dale et al., 2003), WORMEV (toluene 1:1; Lu et al., 1999) and ZIPYOM (acetonitrile 2:3; Thuéry et al., 1994).
2.5. Voids and binding-pocket volume
The voids function in Mercury (Macrae et al., 2020) allows any empty spaces (voids) in a that are big enough to contain a spherical `probe' of a given radius to be found. After removing the solvent molecules, a probe with a radius of 1.2 Å was used to calculate the voids using the solvent-accessible surface. This surface and the ways in which it can be found are described elsewhere (Barbour, 2006). The voids were calculated for each after removing the solvent molecules to estimate the volume of the TBC6 cavity. The surface area and volume of the solvent molecules were calculated using Vega ZZ software (Pedretti et al., 2004).
2.6. Hirshfeld surface analysis
Structural frameworks (Turner et al., 2015) for structures 1–13 were generated using the CrystalExplorer program (Turner et al., 2017) (Figs. S1–S9). The energy framework facilitates the calculation of the interaction energies between all molecules in a cluster. The CrystalExplorer method is based on the PIXEL method (Gavezzotti, 2008), which is a semi-empirical technique for evaluating intermolecular interactions, and is based on integrating the calculated electron densities of single molecules. The monomer wavefunction was used to obtain accurate values for the electrostatic, polarization and repulsion energies using Grimme's D2 dispersion correction (Grimme, 2011; Grimme et al., 2011) and scaled appropriately (Mackenzie et al., 2017). Hydrogen bonds were extended to the mean neutron values using the LSDB program (Volkov et al., 2007). Owing to the presence of disordered regions in these structures, calculations were only performed for regions with the highest occupancy factors for the structures determined by us (1–13) and for those from the CSD (KENBUA, LODNIB, UWIVUS, UWIWAZ, VARGOL and VARGUR) after the addition of missing hydrogen atoms with the aid of Mercury (Macrae et al., 2020). Hartree–Fock calculations with the 3-21G basis set were used. The results for all frameworks are presented using a scaling factor of 150 and an of −15 kJ mol−1. Details can be found in the supporting information.
2.7. Theoretical calculations
Intermolecular interaction energies were evaluated using the GAUSSIAN16 package (Frisch et al., 2016). The density functional theory (DFT) (B3LYP)/6-31G** method was employed with the Grimme empirical dispersion correction (Grimme et al., 2010) modified by the Becke–Johnson damping function (Grimme et al., 2011, 2010) and correction for basis set superposition error (BSSE) (Boys & Bernardi, 1970; Simon et al., 1996).
3. Results and discussion
3.1. Crystal structures
One feature of et al., 1989; Ramon et al., 2011). Among the compounds investigated in this study (Fig. 1), a non-solvated form was only obtained when TBC6 was crystallized from ethyl acetate (11), whereas the remaining solvents formed solvates with 1:3 stoichiometries [benzene (1), pyridine (2) and DCM (3)] or 1:1 stoichiometries [cyclohexane (4), toluene (5), methyl acetate (6), THF (7), pyridine (8), anisole (9) and n-heptane (10)]. DCM also formed complexes with other stoichiometries, i.e. 1:2 (12) and 1:4 (13). In most cases, well-shaped colourless single crystals were obtained by slow evaporation of the solutions at 298 K. It is worth noting that both pyridine solvate forms (1:3 and 1:1) grew simultaneously from the solution, as detailed elsewhere (Malinska, 2021). Crystallization from other common organic solvents (ethanol, propan-1-ol, propan-2-ol, acetone and chloroform) led to powdered solids rather than any other solvated crystal structures.
is their tendency to crystallize as solvates (AndreettiAll compounds investigated in this study crystallized in centrosymmetric space groups, or P21/n, with one TBC6 molecule in the asymmetric part of the Here, only the structures with the pinched-cone conformation are discussed. The crystal structures with winged-cone (Martins et al., 2017) and 1,2,3-alternate conformations (Wolfgong et al., 1996) have been reported previously. To describe clearly the interactions of the solvent molecules with the calixarene structure, the phenyl rings of the calixarene were labelled as A- and B-type rings (Fig. 2).
3.2. 1:3 Host–guest structures
As shown by the example of pyridine complexes with TBC6, the crystal structures tend to transform into their less solvated structures, which are the thermodynamically more stable forms (Wolfgong et al., 1996). As shown in Fig. 3, host–guest crystal structures with 1:3 ratios were formed from benzene (1), pyridine (2) and DCM (3). Two of the three molecules occupy the binding cavities of the macrocycle, whereas the third is situated above it, between two tert-butyl (tBu) groups (Fig. 3).
In structure 1, one of the benzene molecules forms three contacts with the macrocycle [motif I, Fig. 4(a)], including a C—H⋯π stacking interaction [distance between atoms C72 and C25 = 3.752 (3) Å]. In addition, this molecule is locked from the top by two tBu groups with distances of 3.454 (3) between atoms C69 and C54(−x, 1 − y, 1 − z) and 3.696 (3) Å between atoms C70 and C64(−x, 1 − y, 1 − z). Furthermore, a C—H⋯O contact is formed with a distance between atoms C70 and O1(−1 + x, y, z) of 3.531 (3) Å. The benzene molecule of motif I′ in structure 1 is disordered between two positions and a C—H⋯π interaction is also formed in this case [Fig. 4(b)]. However, from the top, the benzene molecule is only surrounded by the tBu groups, which can also rotate. The third benzene molecule (motif I′′) acts as an acceptor in a C—H⋯π interaction with the methylene bridge as a donor. The contact distance between atoms C22 and C78 is 3.746 (3) Å [Fig. 4(c)]. Crystal 2 is isostructural, with three pyridine molecules interacting through C—H⋯π contacts with TBC6.
In structure 3, the DCM molecules occupy the same binding pocket in TBC6. The first molecule (motif I) exhibits a C—H⋯π interaction with a distance of 3.67 (1) Å between atoms C67 and C61. The second molecule forms the same type of interaction [distance between atoms C68 and C48 = 3.664 (8) Å] and a Cl⋯π contact [distance between atoms Cl3 and C23 = 3.310 (6) Å]. Motif I′′ corresponds to the trapping of DCM molecules between two TBC6 molecules, wherein a lack of directional contact results in disorder over two positions.
Along the [100] axes in structures 1 and 2, the macrocycles and solvent molecules form a column with the cavities in the same direction (Fig. 5), and the next column is antiparallel with the cavities in the opposite direction. Along the [001] direction, each column is surrounded by solvent molecules. In contrast, along the [110] direction, an off-set bilayer packing motif exists, and the same motif is present in structure 3. However, as DCM molecules have a smaller volume, the space required by the solvent is smaller, and so instead of the columns packing side by side, as in structures 1 and 2, the columns are shifted by half the macrocycle diameter, resulting in denser packing and a change in the from triclinic to monoclinic P21/n.
Analysis of the energy of interactions for a selected dimer shows that the guest molecules (benzene, pyridine and DCM) form motif I with similar interactions from an energetic point of view (approximately −50 kJ mol−1, Table 1), wherein the strength of these interactions can be attributed to dispersion interactions. The interaction energy of motif I was validated by counterpoise calculations, which confirmed this trend (Table S24). The second (I′) and third (I′′) interactions have similar or higher total interaction energies. The TBC6 molecules form an off-set bilayer through two structural motifs, which are similar (motifs II and III, Fig. 4). Both involve stacking and C—H⋯π interactions, but more importantly, shape complementarity can be achieved owing to rotation of the molecule. Although the predominant contribution to the total energy is the dispersion energy, electrostatics also play a role because of this rotation and the antiparallel orientation of the molecular In contrast, structure 3 exhibits two identical motifs II with an interaction energy of −124.4 kJ mol−1.
‡Structure 9 has two motifs VII, the second of which has a total interaction energy of −111.7 kJ mol−1. §Structure 10 has two motifs IV, the second of which has a total interaction energy of −68.9 kJ mol−1. ¶The DCM molecules are situated close to the B ring. ††The VARGUR structure has two motifs II. |
3.3. 1:1 Host–guest structures with small guests
As previously shown, the crystallization of TBC6 with pyridine undergoes a crystal transformation from a higher host–guest ratio (Malinska, 2021). Crystals with 1:1 ratios are more stable, and were formed by most of the examined systems. Structures containing cyclohexane (4), toluene (5), methyl acetate (6), THF (7), pyridine (1:1, 8), tetrachloroethylene (KENBUA), carbon disulfide (LODNIB), chlorobenzene (UWIVUS) and bromobenzene (UWIWAZ), which crystallized in the P21/n with Z = 4, all formed In these structures, the host molecule is in the pinched-cone conformation stabilized by intramolecular hydrogen bonds on the lower rim, while the guest molecule resides in one of the two cavities. Many of the tBu groups have two orientations. The smallest guest molecules (methyl acetate and THF) and benzene derivatives are disordered over two positions, whereas the other guests have one conformation. The site occupancies for the two positions of methyl acetate and THF [Figs. 6(c) and 6(d)] were refined to 0.86 and 0.64, respectively, for the major disordered part. As shown by the packing diagram (Fig. 7), these structures consist of layers that intercalate along the [010] axis. In contrast, the guest molecules and tBu groups are observed to be in `cavities' along the [100] axis [Fig. 7(a)].
All guests, with the exception of methyl acetate, tetrachloroethylene and carbon disulfide, are stabilized by C—H⋯π interactions in the TBC6 cavity (Table 2). Moreover, the interaction energies are similar (approximately −50 kJ mol−1) for all the guests in these structures (motif I, Table 1). The second cavity of TBC6 is not occupied by solvent molecules; instead, a tBu group from an A-type phenyl group fills this space (motif IV, Fig. 4), with an interaction strength of approximately −80 kJ mol−1 (Table 1). This motif forms a criss-cross framework, as observed along the [010] axis [Figs. 7(b) and 7(e)]. Along the [001] axis, motifs II and III result in an off-set bilayer chain, and these interactions are the strongest in this type [Fig. 7(f)]. These interactions possess a contribution from electrostatic forces but are still dominated by dispersion interactions.
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3.4. 1:1 Host–guest structures with large guests
Anisole and n-heptane are too large to fit into the TBC6 cavities. Therefore, they are located outside the TBC6 next to a methylene bridge pointing towards the inside of the macrocycle (Fig. 8). The interaction energy for motif I′′′ (Fig. 4) is weaker than that for motif I (−33.6 and −39.5 kJ mol−1 for anisole and n-heptane, respectively). The placement of the guest prevents the formation of the strongest structural motifs (II and III); instead, TBC6 interacts via its hydrophilic rim (motif VI, Fig. 4). However, there it still has a major contribution from dispersion (−161.8 kJ mol−1), whereas the electrostatic interactions are repulsive (7.8 kJ mol−1). The closest contact is between symmetry-related oxygen atoms O1 and O1(1 − x, 1 − y, 1 − z) with a distance of 2.863 (7) Å in structure 9. An analogous contact between atoms O4 and O4(−x, 1 − y, 2 − z) with a distance of 2.613 (3) Å was observed for structure 10.
In these structures, both cavities in the pinched-cone conformation are occupied by tBu groups. However, the TBC6 molecules form different motifs in these structures. A new structural motif (VII) is observed in structure 9, in which the cavity contains the tBu group of the B-type phenyl ring that is more perpendicular to the average plane, as determined by the oxygen atoms (Fig. 4). In contrast, in structure 10, motif IV is observed, as in the case of structures 4–8. The interaction energies in this case are −84.7 and −68.9 kJ mol−1, since there are two similar motifs in the structure. Both structures form columns along the [001] axis through motif VI (Fig. 9). From the top and bottom, four tBu groups fill the cavities through motifs VII and IV in structures 9 and 10, respectively. The guest molecules are situated on both sides of the columns. In this case, the interaction between columns is significantly weaker (motif V), with interaction energies of −27.1 and −10.5 kJ mol−1 being determined for structures 9 and 10, respectively. Furthermore, the distance between the columns in the crystal with n-heptane (10) is significantly longer.
3.5. Other host–guest structures
TBC6 crystallized from ethyl acetate forms crystals without any solvent molecules (11). In contrast, the TBC6 molecules form chains through interactions between dimers II (−119.0 kJ mol−1, Table 1) and III (−73.2 kJ mol−1), ultimately yielding a bilayer [Fig. 10(a)]. Although both electrostatic and dispersion interactions play roles, the latter make the major contribution to the total interaction energy. The off-set bilayer fits on top of another bilayer, shifted by half a molecule, forming dimer VII (−120.9 kJ mol−1), where a tBu group of the A-type ring also fits into the cavity. Between these layers, C—H⋯O interactions occur [C30—H30C⋯O1(−1 + x, y, z) distance of 3.52 (2) Å], forming dimer IX (−51.2 kJ mol−1). Packing extends toward the [011] direction via centrosymmetric dimer VIII (−106.1 kJ mol−1), where the molecules bind through the tBu group of the A-type ring. In addition, the molecules form two C—H⋯π interactions with a distance of 3.64 (3) Å [C3⋯C9(1 − x, 2 − y, 1 − z)].
Structures 12 [Fig. 11(a)] and 13 [Fig. 11(b)], with 1:4 and 1:2 ratios, respectively, crystallized from DCM at lower temperatures than structure 3 with the 1:3 ratio. Both structures crystallized in the triclinic with one molecule of TBC6 in the asymmetric unit.
The 12) was found to possess some unique packing features. More specifically, the DCM molecules occupy two cavities inside TBC6, both of which are disordered over two positions. The DCM molecules form C—H⋯π contacts [3.626 (4) Å for motif I and 3.653 (5) Å for motif I′], resulting in interaction energies of −59.4 and −52.4 kJ mol−1, respectively (Table 1). In addition, the chlorine atoms point towards the exterior of the binding cavity. This structure also possesses off-set bilayers, which are built through motifs II and III with interaction energies of −130.7 and −124.6 kJ mol−1, respectively. In this case, the second bilayer is only slightly shifted, trapping four molecules of DCM between the host molecules, and the DCM molecules form a channel along the [110] direction that separates the TBC6 bilayer [Fig. 10(b)]. The second channel is formed by TBC6 molecules along the [001] direction, with four DCM molecules being trapped in the capsule. The molecules that are outside the capsules are located at different positions to those in previous structures. More specifically, both DCM molecules are located near the B-type phenyl rings, with interaction energies of −15.0 and −14.6 kJ mol−1. Some similarities were observed with the acetonitrile-containing structure (2:3, VARGOL); however, only one acetonitrile molecule is occupied inside TBC6, with an interaction energy of −57.5 6 kJ mol−1, and a second one is positioned outside the cavity, with an interaction energy of −55.2 kJ mol−1. In addition, an off-set bilayer is present, built by motifs II and III; however, here interactions between two bilayers are formed through motifs VI and VII with interaction energies of −54.4 and −129.6 kJ mol−1, respectively, whereas in structure 12 they are formed through DCM molecules.
of TBC6 with four molecules of DCM (Structure 13 is formed slowly from an undersaturated DCM solution at room temperature. In this structure, the TBC6 molecules are again packed in an off-set bilayer that is built through motifs II and VI (Fig. 4). Dimer VI is formed by the shifting of one molecule to form a π–π stacking, with a distance between atoms C11 and C17(2 − x, −y, −z) of 3.194 (3) Å and an interaction energy of −68.3 kJ mol−1. One of the binding cavities is occupied by the DCM molecules, which form C—H⋯π interactions (motif I). The second cavity is filled with tBu groups from molecules in the neighbouring layer (motif VII), resulting in a total interaction energy of −123.1 kJ mol−1. The same ratio was observed in the structure containing acetonitrile (VARGUR 1:2), in which both guest molecules occupy TBC6 cavities. Consequently, the tBu group lies above the acetonitrile molecule and the interaction energy of motif VII is higher (−40.8 kJ mol−1).
3.6. Fill percentage of the host cavity
In the pinched-cone conformation of TBC6, there are two small cavities surrounded by two B-type rings and one A-type ring. Each cavity has an average volume of 175 Å3, as determined for each using the Voidoo software (Kleywegt & Jones, 1994). The calculated fill percentages F of the guest molecules are presented in Fig. 12. This analysis was also extended to crystal structures found for TBC6 in the CSD that form host–guest interactions, namely complexes with tetrachloroethene (Andreetti et al., 1989), carbon disulfide (Schatz, Backes &Siehl, 2000), chlorobenzene (Ramon et al., 2011), bromobenzene (Ramon et al., 2011) and acetonitrile (Dale et al., 2003). For the guests that form inclusion complexes, an F value of 55% appears to be the upper limit, with many complexes having lower values. The majority of guest molecules are disordered over two positions, with the exceptions of cyclohexane, toluene, tetrachloroethene and carbon disulfide, the first three of which have nearly optimal F values. Although chlorobenzene and bromobenzene have F values close to 55%, disorder is still present in their crystal structures. Moreover, there is no direct correlation between the guest size and the cavity geometry. The tBu group has an F parameter of 45% (Fig. 12), thereby rendering it a good partner for self-inclusion with TBC6, in addition to promoting the formation of strong dimers with energy lower than −80 kJ mol−1 (motifs IV, VII, and VIII). This interaction energy is lower than the interaction energy of motif I (Table 1)
The distance between the methylene groups that point towards the TBC6 cavity (the S distance, denoted by green lines in Fig. 2) for most structures was close to 4.8 (2) Å (Table S25). More extreme values were observed for DCM molecules in structures possessing different ratios, the shortest being in structure 3 [4.265 (8) Å] and the longest being in structures 9 [anisole, 5.239 (7) Å] and 13 [DCM, 1:2, 5.109 (3) Å]. These longer distances are probably due to the presence of structural motif VII in the crystal packing, since the tBu group from the B-type ring occupies one of the cavities of the macrocycle.
Although ethyl acetate can, in terms of volume, fit into the binding pocket of TBC6, crystallization from this solvent produced only pure TBC6 crystals. Furthermore, larger guests, such as heptane and anisole (volumes > 100 Å3), were found to form exclusion complexes (Fig. 12). Thus, the consideration of volume alone cannot explain why ethyl acetate does not form an Therefore, the various properties of the guest molecules (e.g. surface area, apolar surface area, polar surface area and dipole moment) and their combinations were evaluated. Although the surface area can explain the ability to form inclusion or exclusion complexes, it does not explain the behaviour of ethyl acetate. However, a parameter that considers both properties together, i.e. the ratio of the apolar surface area to the volume (aPSA/V), can explain all observed binding modes (Fig. 13). The value of this parameter for ethyl acetate is considered a boundary, with guest molecules possessing aPSA/V ratios lower than 40 forming inclusion complexes, and those with ratios higher than 40 forming exclusion complexes.
4. Conclusions
This study constitutes the first extensive investigation of the energetic features of the solvated crystal structures of simple p-tert-butylcalix[6]arene (TBC6) complexes. In general, this work confirms the previously reported affinity of TBC6 for solvents and their inclusion in its crystal network. The different packing schemes found for the solvated crystal structures suggest that specific intermolecular interactions between TBC6 and selected solvents are crucial in the aggregation and crystallization processes. Consequently, these interactions determine the structures and compositions of the final products.
A common structural feature of most host–guest structures is off-set bilayer packing, which is built by the strongest dimers between TBC6 which have energies lower than −110 kJ mol−1. This structural feature was also present in pure TBC6 crystallized from ethyl acetate. The incorporation of solvent molecules with volumes <100 Å3 leads to separation of the off-set bilayers, whereas larger solvent molecules prevent the formation of this layer in the crystal structures.
The preferred structure crystallizes in the monoclinic P21/c with one guest molecule occupying the TBC6 cavity. with a host–guest ratio of 1:1 were observed for TBC6 crystallized from cyclohexane, benzene, toluene, methyl acetate, pyridine, tetrahydrofuran, carbon disulfide, bromobenzene, chlorobenzene and tetrachloroethylene. In contrast, a higher host–guest ratio of 1:3 was observed for crystallization at higher temperatures, which gave isostructural crystal solvates with benzene and pyridine, and a similar structure with dichloromethane (DCM). In addition, different stoichiometries were obtained for small guest molecules such as DCM (1:2 and 1:4) and acetonitrile (2:3, 1:2).
All guest molecules that occupy the TBC6 cavity interact with the host with an energy close to −50 kJ mol−1; therefore, this property does not determine molecular recognition. Even though the formation of a structural motif with the tert-butyl group in the TBC6 cavity is energetically favoured, its slow rate of formation possibly limits the formation of pure TBC6 crystals.
Evaluation of the F parameter (the fill percentage) shows that apolar molecules occupy approximately 55% of the cavity, whereas more polar molecules have cavity occupancies as low as 32%, without the formation of any strong contacts. Generally, a lower F value leads to disorder in the binding or/and a wider range of possible crystal packing that is controlled by the crystallization temperature.
The ratio of the apolar surface area to the volume (aPSA/V) was found to be suitable for predicting the formation of exclusion or inclusion complexes, with a boundary of 40 corresponding to the non-solvated obtained with ethyl acetate. Therefore, this study allows us to predict whether or not a molecule can bind to the calixarene cavity, and envisages a possible crystal packing scheme that is crucial in the contexts of supramolecular chemistry, gas sorption and host–guest complex formation. Guest-molecule exchange between solution and is currently being researched.
Supporting information
https://doi.org/10.1107/S2052252521010678/ed5024sup1.cif
contains datablocks global, x6_heptane_10, 11_x6_ethyl_acetate, 12_x6_DCM_1_4, 13_x6_DCM_1_2, 1_x6_benzene, x6_DCM_13_3, 4_x6_cyclohexane, 5_x6_toluene, x6_methyl_acetate, 7_x6_THF, 9_x6_anisole. DOI:Structure factors: contains datablock 1_x6_benzene. DOI: https://doi.org/10.1107/S2052252521010678/ed5024-1-benzenesup2.hkl
Structure factors: contains datablock x6_DCM_13_3. DOI: https://doi.org/10.1107/S2052252521010678/ed5024-3-DCM-1-3sup3.hkl
Structure factors: contains datablock 4_x6_cyclohexane. DOI: https://doi.org/10.1107/S2052252521010678/ed5024-4-cyclohexanesup4.hkl
Structure factors: contains datablock 5_x6_toluene. DOI: https://doi.org/10.1107/S2052252521010678/ed5024-5-toluenesup5.hkl
Structure factors: contains datablock x6_methyl_acetate. DOI: https://doi.org/10.1107/S2052252521010678/ed5024-6-methylacetatesup6.hkl
Structure factors: contains datablock 7_x6_THF. DOI: https://doi.org/10.1107/S2052252521010678/ed5024-7-THFsup7.hkl
Structure factors: contains datablock 9_x6_anisole. DOI: https://doi.org/10.1107/S2052252521010678/ed5024-9-anisolesup8.hkl
Structure factors: contains datablock x6_heptane_10. DOI: https://doi.org/10.1107/S2052252521010678/ed5024-10-heptanesup9.hkl
Structure factors: contains datablock 11_x6_ethyl_acetate. DOI: https://doi.org/10.1107/S2052252521010678/ed5024-11-ethylacetatesup10.hkl
Structure factors: contains datablock x6_DCM_1_4. DOI: https://doi.org/10.1107/S2052252521010678/ed5024-12-DCM-1-4sup11.hkl
Structure factors: contains datablock x6_DCM_1_2. DOI: https://doi.org/10.1107/S2052252521010678/ed5024-13-DCM-1-2sup12.hkl
Additional tables and figures. DOI: https://doi.org/10.1107/S2052252521010678/ed5024sup13.pdf
Data collection: CrysAlis PRO 1.171.39.46 (Rigaku OD, 2018) for x6_heptane_10; CrysAlis PRO 1.171.38.46 (Rigaku OD, 2015) for 11_x6_ethyl_acetate, 4_x6_cyclohexane, 5_x6_toluene, x6_methyl_acetate, 7_x6_THF, 9_x6_anisole; CrysAlis PRO 1.171.38.43d (Rigaku OD, 2015) for 12_x6_DCM_1_4; CrysAlis PRO 1.171.40.53 (Rigaku OD, 2019) for 1_x6_benzene. Cell
CrysAlis PRO 1.171.39.46 (Rigaku OD, 2018) for x6_heptane_10; CrysAlis PRO 1.171.38.46 (Rigaku OD, 2015) for 11_x6_ethyl_acetate, 4_x6_cyclohexane, 5_x6_toluene, x6_methyl_acetate, 7_x6_THF, 9_x6_anisole; CrysAlis PRO 1.171.38.43d (Rigaku OD, 2015) for 12_x6_DCM_1_4; CrysAlis PRO 1.171.40.53 (Rigaku OD, 2019) for 1_x6_benzene. Data reduction: CrysAlis PRO 1.171.39.46 (Rigaku OD, 2018) for x6_heptane_10; CrysAlis PRO 1.171.38.46 (Rigaku OD, 2015) for 11_x6_ethyl_acetate, 4_x6_cyclohexane, 5_x6_toluene, x6_methyl_acetate, 7_x6_THF, 9_x6_anisole; CrysAlis PRO 1.171.38.43d (Rigaku OD, 2015) for 12_x6_DCM_1_4; CrysAlis PRO 1.171.40.53 (Rigaku OD, 2019) for 1_x6_benzene. Program(s) used to solve structure: ShelXT (Sheldrick, 2015) for 11_x6_ethyl_acetate, x6_methyl_acetate; SHELXS (Sheldrick, 2008) for 12_x6_DCM_1_4, 13_x6_DCM_1_2; SHELXT (Sheldrick, 2015) for 1_x6_benzene; XS (Sheldrick, 2008) for x6_DCM_13_3, 4_x6_cyclohexane. Program(s) used to refine structure: SHELXL (Sheldrick, 2015) for x6_heptane_10, 11_x6_ethyl_acetate, 12_x6_DCM_1_4, x6_DCM_13_3, 4_x6_cyclohexane, 5_x6_toluene, x6_methyl_acetate; XL (Sheldrick, 2008) for 13_x6_DCM_1_2; SHELXL 2018/3 (Sheldrick, 2015) for 1_x6_benzene, 7_x6_THF, 9_x6_anisole. Molecular graphics: Olex2 (Dolomanov et al., 2009) for x6_heptane_10, 11_x6_ethyl_acetate, 12_x6_DCM_1_4, 13_x6_DCM_1_2, x6_DCM_13_3, 4_x6_cyclohexane, 5_x6_toluene, x6_methyl_acetate; Olex2 1.3 (Dolomanov et al., 2009) for 1_x6_benzene, 7_x6_THF, 9_x6_anisole. Software used to prepare material for publication: Olex2 (Dolomanov et al., 2009) for x6_heptane_10, 11_x6_ethyl_acetate, 12_x6_DCM_1_4, 13_x6_DCM_1_2, x6_DCM_13_3, 4_x6_cyclohexane, 5_x6_toluene, x6_methyl_acetate; Olex2 1.3 (Dolomanov et al., 2009) for 1_x6_benzene, 7_x6_THF, 9_x6_anisole.C66H84O6·C7H16 | F(000) = 2344 |
Mr = 1073.52 | Dx = 1.106 Mg m−3 |
Monoclinic, P21/c | Cu Kα radiation, λ = 1.54184 Å |
a = 16.2520 (5) Å | Cell parameters from 7499 reflections |
b = 23.5373 (7) Å | θ = 3.2–73.9° |
c = 17.2102 (4) Å | µ = 0.53 mm−1 |
β = 101.773 (3)° | T = 100 K |
V = 6444.9 (3) Å3 | Plate, colourless |
Z = 4 | 0.24 × 0.13 × 0.05 mm |
SuperNova, Dual, Cu at home/near, Atlas diffractometer | 12820 independent reflections |
Radiation source: micro-focus sealed X-ray tube, SuperNova (Cu) X-ray Source | 6910 reflections with I > 2σ(I) |
Mirror monochromator | Rint = 0.067 |
Detector resolution: 10.4391 pixels mm-1 | θmax = 74.1°, θmin = 3.2° |
ω scans | h = −20→20 |
Absorption correction: multi-scan CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. | k = −27→28 |
Tmin = 0.870, Tmax = 1.000 | l = −14→21 |
37071 measured reflections |
Refinement on F2 | 82 restraints |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.066 | H-atom parameters constrained |
wR(F2) = 0.207 | w = 1/[σ2(Fo2) + (0.1019P)2] where P = (Fo2 + 2Fc2)/3 |
S = 1.04 | (Δ/σ)max < 0.001 |
12820 reflections | Δρmax = 0.71 e Å−3 |
804 parameters | Δρmin = −0.43 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. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
C39 | −0.00015 (16) | 0.44482 (13) | 0.86304 (14) | 0.0314 (6) | |
C33 | 0.15963 (17) | 0.44911 (14) | 0.89504 (15) | 0.0358 (7) | |
H33A | 0.151905 | 0.453674 | 0.950285 | 0.043* | |
H33B | 0.201384 | 0.418504 | 0.894893 | 0.043* | |
O2 | 0.09498 (14) | 0.65808 (10) | 1.01120 (12) | 0.0472 (5) | |
H2 | 0.060647 | 0.672808 | 1.035712 | 0.071* | |
C24 | 0.25438 (18) | 0.60356 (15) | 0.81345 (15) | 0.0392 (7) | |
H24 | 0.273786 | 0.637658 | 0.793732 | 0.047* | |
C26 | 0.25823 (17) | 0.50293 (14) | 0.82629 (15) | 0.0370 (7) | |
H26 | 0.280108 | 0.467228 | 0.814554 | 0.044* | |
O3 | 0.10375 (14) | 0.55916 (11) | 0.93272 (13) | 0.0485 (6) | |
H3 | 0.106178 | 0.591002 | 0.955114 | 0.073* | |
C55 | −0.15593 (18) | 0.65820 (15) | 0.80411 (15) | 0.0421 (7) | |
H55A | −0.152129 | 0.678009 | 0.754214 | 0.051* | |
H55B | −0.097724 | 0.651064 | 0.833164 | 0.051* | |
C1 | −0.01009 (18) | 0.74556 (13) | 1.10569 (14) | 0.0347 (6) | |
C13 | 0.25271 (19) | 0.77045 (17) | 1.05655 (19) | 0.0535 (9) | |
H13 | 0.275069 | 0.795566 | 1.098810 | 0.064* | |
C3 | −0.08061 (17) | 0.83433 (13) | 1.10121 (14) | 0.0334 (6) | |
H3A | −0.131427 | 0.855477 | 1.093310 | 0.040* | |
C18 | 0.3676 (8) | 0.8051 (6) | 0.9912 (9) | 0.060 (4) | 0.528 (11) |
C5 | 0.06865 (18) | 0.83123 (14) | 1.13303 (14) | 0.0361 (7) | |
H5 | 0.121333 | 0.850014 | 1.147051 | 0.043* | |
C28 | 0.16330 (18) | 0.55661 (14) | 0.88595 (16) | 0.0389 (7) | |
C37 | −0.07491 (17) | 0.39717 (14) | 0.74725 (14) | 0.0353 (7) | |
H37 | −0.126673 | 0.385729 | 0.714629 | 0.042* | |
C48 | −0.26001 (17) | 0.59604 (15) | 0.71355 (15) | 0.0409 (8) | |
H48 | −0.280971 | 0.629389 | 0.685201 | 0.049* | |
C16 | 0.18477 (18) | 0.69867 (14) | 0.93251 (17) | 0.0404 (7) | |
C22 | 0.14585 (18) | 0.66253 (14) | 0.86217 (16) | 0.0396 (7) | |
H22A | 0.145157 | 0.684709 | 0.813168 | 0.047* | |
H22B | 0.086730 | 0.654669 | 0.865157 | 0.047* | |
C15 | 0.25042 (19) | 0.73554 (16) | 0.92671 (19) | 0.0485 (8) | |
H15 | 0.270740 | 0.736307 | 0.878735 | 0.058* | |
C66 | −0.16992 (18) | 0.74586 (14) | 1.07051 (15) | 0.0361 (7) | |
H66A | −0.211560 | 0.767175 | 1.093740 | 0.043* | |
H66B | −0.165052 | 0.707309 | 1.094013 | 0.043* | |
O6 | −0.12104 (14) | 0.65697 (10) | 0.97371 (11) | 0.0451 (5) | |
H6 | −0.108730 | 0.634860 | 0.939495 | 0.068* | |
C4 | −0.00443 (17) | 0.86364 (13) | 1.12045 (14) | 0.0343 (6) | |
C25 | 0.29173 (17) | 0.55239 (14) | 0.79964 (15) | 0.0380 (7) | |
C12 | 0.18715 (18) | 0.73468 (15) | 1.06534 (17) | 0.0432 (8) | |
C36 | −0.00025 (17) | 0.38178 (13) | 0.72491 (14) | 0.0344 (6) | |
C58 | −0.29155 (18) | 0.77821 (15) | 0.85931 (17) | 0.0423 (7) | |
C60 | −0.20253 (17) | 0.74075 (13) | 0.98091 (16) | 0.0355 (6) | |
C14 | 0.2873 (2) | 0.77129 (17) | 0.9886 (2) | 0.0548 (9) | |
C17 | 0.15555 (18) | 0.69757 (15) | 1.00306 (17) | 0.0411 (7) | |
C35 | 0.07441 (18) | 0.39996 (13) | 0.77398 (15) | 0.0352 (6) | |
H35 | 0.126167 | 0.390853 | 0.759393 | 0.042* | |
C30 | 0.4028 (2) | 0.60718 (18) | 0.7478 (2) | 0.0660 (12) | |
H30A | 0.360381 | 0.631578 | 0.715295 | 0.099* | |
H30B | 0.451125 | 0.603287 | 0.722183 | 0.099* | |
H30C | 0.421147 | 0.624230 | 0.800420 | 0.099* | |
C61 | −0.17357 (18) | 0.69890 (14) | 0.93659 (16) | 0.0377 (7) | |
C38 | −0.07680 (17) | 0.42857 (14) | 0.81530 (14) | 0.0350 (6) | |
C57 | −0.25616 (18) | 0.73740 (15) | 0.81707 (17) | 0.0434 (8) | |
H57 | −0.273389 | 0.736497 | 0.760915 | 0.052* | |
C62 | −0.3605 (2) | 0.81733 (16) | 0.8152 (2) | 0.0515 (9) | |
C27 | 0.19450 (17) | 0.50379 (14) | 0.86906 (15) | 0.0372 (7) | |
C56 | −0.19697 (18) | 0.69813 (14) | 0.85346 (16) | 0.0388 (7) | |
C2 | −0.08536 (17) | 0.77538 (14) | 1.09309 (14) | 0.0338 (6) | |
C34 | 0.07633 (16) | 0.43081 (13) | 0.84328 (14) | 0.0328 (6) | |
C23 | 0.18939 (18) | 0.60660 (14) | 0.85525 (15) | 0.0380 (7) | |
C29 | 0.36512 (18) | 0.54880 (15) | 0.75625 (17) | 0.0429 (8) | |
C42 | 0.0008 (3) | 0.28203 (17) | 0.68086 (19) | 0.0748 (14) | |
H42A | 0.051695 | 0.275059 | 0.721328 | 0.112* | |
H42B | 0.000042 | 0.256501 | 0.635729 | 0.112* | |
H42C | −0.048877 | 0.275014 | 0.703507 | 0.112* | |
C59 | −0.26141 (18) | 0.77954 (15) | 0.94186 (17) | 0.0410 (7) | |
H59 | −0.281975 | 0.807978 | 0.972145 | 0.049* | |
C32 | 0.4341 (2) | 0.5106 (2) | 0.8030 (2) | 0.0656 (12) | |
H32A | 0.453797 | 0.526439 | 0.856208 | 0.098* | |
H32B | 0.481110 | 0.508651 | 0.775347 | 0.098* | |
H32C | 0.411540 | 0.472424 | 0.807280 | 0.098* | |
O4 | −0.00090 (11) | 0.47419 (9) | 0.93261 (10) | 0.0349 (5) | |
H4 | 0.036709 | 0.499238 | 0.939241 | 0.052* | |
O1 | −0.01217 (14) | 0.68666 (9) | 1.10024 (11) | 0.0420 (5) | |
H1 | −0.051430 | 0.676733 | 1.062999 | 0.063* | |
O5 | −0.11312 (14) | 0.55772 (11) | 0.89631 (11) | 0.0485 (6) | |
H5A | −0.075312 | 0.533055 | 0.898877 | 0.073* | |
C49 | −0.19748 (18) | 0.60144 (15) | 0.78253 (15) | 0.0404 (7) | |
C46 | −0.25890 (16) | 0.49563 (15) | 0.72680 (15) | 0.0387 (7) | |
H46 | −0.278580 | 0.459429 | 0.706725 | 0.046* | |
C51 | −0.35944 (15) | 0.53829 (13) | 0.60889 (14) | 0.0447 (8) | |
C11 | 0.14941 (19) | 0.73851 (17) | 1.13899 (16) | 0.0475 (8) | |
H11A | 0.190734 | 0.756553 | 1.182178 | 0.057* | |
H11B | 0.138593 | 0.699617 | 1.156390 | 0.057* | |
C44 | −0.16024 (17) | 0.44462 (14) | 0.83681 (14) | 0.0357 (7) | |
H44A | −0.200517 | 0.412983 | 0.821904 | 0.043* | |
H44B | −0.151486 | 0.449755 | 0.895011 | 0.043* | |
C6 | 0.06753 (18) | 0.77238 (14) | 1.12586 (14) | 0.0379 (7) | |
C45 | −0.19786 (17) | 0.49809 (14) | 0.79655 (15) | 0.0373 (7) | |
C50 | −0.17045 (18) | 0.55219 (15) | 0.82493 (15) | 0.0410 (7) | |
C40 | 0.00027 (19) | 0.34316 (14) | 0.65303 (15) | 0.0381 (7) | |
C7 | −0.00122 (17) | 0.92853 (13) | 1.13067 (15) | 0.0363 (7) | |
C43 | −0.0776 (2) | 0.35262 (17) | 0.58818 (17) | 0.0533 (9) | |
H43A | −0.127739 | 0.341452 | 0.607808 | 0.080* | |
H43B | −0.073481 | 0.329612 | 0.541656 | 0.080* | |
H43C | −0.081572 | 0.392872 | 0.573348 | 0.080* | |
C41 | 0.0773 (2) | 0.35367 (18) | 0.61730 (17) | 0.0532 (9) | |
H41A | 0.081237 | 0.394232 | 0.605714 | 0.080* | |
H41B | 0.072325 | 0.331799 | 0.568109 | 0.080* | |
H41C | 0.127938 | 0.341752 | 0.655102 | 0.080* | |
C65 | −0.3878 (2) | 0.86139 (17) | 0.8697 (2) | 0.0593 (10) | |
H65A | −0.408444 | 0.842076 | 0.912431 | 0.089* | |
H65B | −0.432827 | 0.884898 | 0.839113 | 0.089* | |
H65C | −0.339872 | 0.885533 | 0.892541 | 0.089* | |
C54 | −0.4358 (3) | 0.5085 (3) | 0.6244 (4) | 0.0376 (11) | 0.490 (8) |
H54A | −0.422334 | 0.468493 | 0.636781 | 0.056* | 0.490 (8) |
H54B | −0.480975 | 0.510935 | 0.577122 | 0.056* | 0.490 (8) |
H54C | −0.454016 | 0.526504 | 0.669335 | 0.056* | 0.490 (8) |
C64 | −0.4370 (2) | 0.78105 (19) | 0.7789 (2) | 0.0686 (11) | |
H64A | −0.421625 | 0.754387 | 0.740542 | 0.103* | |
H64B | −0.482539 | 0.805772 | 0.751975 | 0.103* | |
H64C | −0.455914 | 0.759798 | 0.821039 | 0.103* | |
C47 | −0.29228 (17) | 0.54388 (15) | 0.68527 (14) | 0.0409 (8) | |
C31 | 0.3336 (2) | 0.52343 (15) | 0.67408 (16) | 0.0445 (8) | |
H31A | 0.311070 | 0.485323 | 0.679381 | 0.067* | |
H31B | 0.380178 | 0.521005 | 0.645968 | 0.067* | |
H31C | 0.289199 | 0.547664 | 0.644045 | 0.067* | |
C63 | −0.3285 (3) | 0.8488 (2) | 0.7491 (3) | 0.0791 (14) | |
H63A | −0.282454 | 0.874235 | 0.772628 | 0.119* | |
H63B | −0.374457 | 0.871044 | 0.717569 | 0.119* | |
H63C | −0.308274 | 0.821132 | 0.714714 | 0.119* | |
C53 | −0.3206 (13) | 0.5079 (5) | 0.5462 (9) | 0.030 (2) | 0.490 (8) |
H53A | −0.278364 | 0.532579 | 0.530301 | 0.045* | 0.490 (8) |
H53B | −0.364750 | 0.499257 | 0.499792 | 0.045* | 0.490 (8) |
H53C | −0.293986 | 0.472549 | 0.568498 | 0.045* | 0.490 (8) |
C52 | −0.3873 (5) | 0.5988 (2) | 0.5752 (5) | 0.0484 (13) | 0.490 (8) |
H52A | −0.410015 | 0.620346 | 0.614811 | 0.073* | 0.490 (8) |
H52B | −0.430703 | 0.594935 | 0.526722 | 0.073* | 0.490 (8) |
H52C | −0.338751 | 0.618943 | 0.562947 | 0.073* | 0.490 (8) |
C10 | 0.0887 (3) | 0.9537 (3) | 1.1342 (3) | 0.0452 (11) | 0.599 (4) |
H10A | 0.127097 | 0.939511 | 1.181736 | 0.068* | 0.599 (4) |
H10B | 0.086247 | 0.995261 | 1.136353 | 0.068* | 0.599 (4) |
H10C | 0.109155 | 0.942074 | 1.086850 | 0.068* | 0.599 (4) |
C8 | −0.0600 (3) | 0.9565 (2) | 1.0614 (3) | 0.0434 (11) | 0.599 (4) |
H8A | −0.041950 | 0.947216 | 1.011978 | 0.065* | 0.599 (4) |
H8B | −0.058619 | 0.997805 | 1.068952 | 0.065* | 0.599 (4) |
H8C | −0.117346 | 0.942611 | 1.058679 | 0.065* | 0.599 (4) |
C69 | 0.3765 (2) | 0.55866 (14) | 1.0336 (2) | 0.0641 (11) | |
H69A | 0.438719 | 0.559845 | 1.046173 | 0.077* | |
H69B | 0.358286 | 0.559943 | 0.975159 | 0.077* | |
C71 | 0.3829 (2) | 0.45085 (14) | 1.02661 (19) | 0.0613 (11) | |
H71A | 0.444735 | 0.454662 | 1.035131 | 0.074* | |
H71B | 0.360483 | 0.451222 | 0.968626 | 0.074* | |
C70 | 0.3479 (2) | 0.50222 (14) | 1.06333 (19) | 0.0631 (11) | |
H70A | 0.366370 | 0.500456 | 1.121774 | 0.076* | |
H70B | 0.285775 | 0.500563 | 1.050643 | 0.076* | |
C72 | 0.3621 (3) | 0.39348 (17) | 1.0597 (2) | 0.0803 (15) | |
H72A | 0.300358 | 0.389010 | 1.051129 | 0.096* | |
H72B | 0.385096 | 0.392304 | 1.117538 | 0.096* | |
C68 | 0.3434 (2) | 0.61159 (18) | 1.0685 (2) | 0.0716 (12) | |
H68A | 0.358345 | 0.645676 | 1.040627 | 0.086* | |
H68B | 0.281320 | 0.609550 | 1.059619 | 0.086* | |
C73 | 0.3992 (3) | 0.3443 (2) | 1.0193 (4) | 0.119 (3) | |
H73A | 0.379190 | 0.346790 | 0.961662 | 0.179* | |
H73B | 0.381370 | 0.308048 | 1.038470 | 0.179* | |
H73C | 0.460684 | 0.346680 | 1.031869 | 0.179* | |
C67 | 0.3792 (3) | 0.6173 (3) | 1.1564 (3) | 0.0993 (18) | |
H67A | 0.440646 | 0.619132 | 1.165433 | 0.149* | |
H67B | 0.362453 | 0.584379 | 1.184461 | 0.149* | |
H67C | 0.357652 | 0.652093 | 1.176421 | 0.149* | |
C9 | −0.0267 (4) | 0.9437 (3) | 1.2088 (3) | 0.0472 (12) | 0.599 (4) |
H9A | −0.085580 | 0.933168 | 1.205933 | 0.071* | 0.599 (4) |
H9B | −0.019936 | 0.984684 | 1.218174 | 0.071* | 0.599 (4) |
H9C | 0.009066 | 0.923051 | 1.252446 | 0.071* | 0.599 (4) |
C21A | 0.4406 (5) | 0.7784 (4) | 0.9900 (9) | 0.080 (4) | 0.472 (11) |
H21A | 0.446977 | 0.759403 | 1.041598 | 0.120* | 0.472 (11) |
H21B | 0.487981 | 0.804301 | 0.990854 | 0.120* | 0.472 (11) |
H21C | 0.439526 | 0.749878 | 0.948350 | 0.120* | 0.472 (11) |
C20A | 0.3738 (9) | 0.8639 (6) | 1.0312 (8) | 0.063 (3) | 0.472 (11) |
H20A | 0.320986 | 0.884211 | 1.030014 | 0.095* | 0.472 (11) |
H20B | 0.414618 | 0.889588 | 1.014886 | 0.095* | 0.472 (11) |
H20C | 0.396137 | 0.850160 | 1.085129 | 0.095* | 0.472 (11) |
C19A | 0.3490 (8) | 0.8400 (6) | 0.8890 (5) | 0.085 (5) | 0.472 (11) |
H19A | 0.349873 | 0.810179 | 0.849468 | 0.128* | 0.472 (11) |
H19B | 0.395953 | 0.866222 | 0.889287 | 0.128* | 0.472 (11) |
H19C | 0.295851 | 0.860944 | 0.875560 | 0.128* | 0.472 (11) |
C20B | 0.3402 (7) | 0.8657 (5) | 1.0036 (7) | 0.057 (3) | 0.528 (11) |
H20D | 0.294217 | 0.876397 | 0.959777 | 0.086* | 0.528 (11) |
H20E | 0.387763 | 0.891515 | 1.005012 | 0.086* | 0.528 (11) |
H20F | 0.320969 | 0.868094 | 1.053848 | 0.086* | 0.528 (11) |
C18A | 0.3576 (8) | 0.8125 (7) | 0.9732 (9) | 0.057 (4) | 0.472 (11) |
C21B | 0.4373 (4) | 0.7828 (3) | 1.0571 (6) | 0.062 (3) | 0.528 (11) |
H21D | 0.419850 | 0.786047 | 1.108130 | 0.093* | 0.528 (11) |
H21E | 0.488471 | 0.805225 | 1.058627 | 0.093* | 0.528 (11) |
H21F | 0.448521 | 0.742898 | 1.046858 | 0.093* | 0.528 (11) |
C19B | 0.3908 (6) | 0.7968 (5) | 0.9114 (6) | 0.081 (4) | 0.528 (11) |
H19D | 0.397626 | 0.756145 | 0.902106 | 0.121* | 0.528 (11) |
H19E | 0.443610 | 0.816615 | 0.910631 | 0.121* | 0.528 (11) |
H19F | 0.346117 | 0.812199 | 0.869773 | 0.121* | 0.528 (11) |
C8A | −0.0892 (5) | 0.9568 (4) | 1.0982 (5) | 0.0434 (11) | 0.401 (4) |
H8AA | −0.107271 | 0.948288 | 1.041516 | 0.065* | 0.401 (4) |
H8AB | −0.084656 | 0.998038 | 1.105708 | 0.065* | 0.401 (4) |
H8AC | −0.130513 | 0.941692 | 1.127058 | 0.065* | 0.401 (4) |
C9A | 0.0230 (6) | 0.9436 (4) | 1.2179 (5) | 0.0472 (12) | 0.401 (4) |
H9AA | 0.080247 | 0.930252 | 1.239323 | 0.071* | 0.401 (4) |
H9AB | −0.016116 | 0.925431 | 1.246589 | 0.071* | 0.401 (4) |
H9AC | 0.020597 | 0.984930 | 1.224109 | 0.071* | 0.401 (4) |
C10A | 0.0603 (5) | 0.9533 (4) | 1.0859 (5) | 0.0452 (11) | 0.401 (4) |
H10D | 0.062288 | 0.994688 | 1.092774 | 0.068* | 0.401 (4) |
H10E | 0.042548 | 0.944249 | 1.029345 | 0.068* | 0.401 (4) |
H10F | 0.116185 | 0.937323 | 1.106166 | 0.068* | 0.401 (4) |
C52A | −0.4166 (5) | 0.5894 (3) | 0.5924 (5) | 0.0484 (13) | 0.510 (8) |
H52D | −0.437296 | 0.599176 | 0.640381 | 0.073* | 0.510 (8) |
H52E | −0.464312 | 0.580474 | 0.549334 | 0.073* | 0.510 (8) |
H52F | −0.385316 | 0.621581 | 0.576921 | 0.073* | 0.510 (8) |
C54A | −0.4206 (4) | 0.4879 (3) | 0.6183 (4) | 0.0376 (11) | 0.510 (8) |
H54D | −0.390087 | 0.451786 | 0.620961 | 0.056* | 0.510 (8) |
H54E | −0.467846 | 0.487399 | 0.572707 | 0.056* | 0.510 (8) |
H54F | −0.441844 | 0.493132 | 0.667201 | 0.056* | 0.510 (8) |
C53A | −0.3168 (13) | 0.5242 (5) | 0.5398 (9) | 0.030 (2) | 0.510 (8) |
H53D | −0.276005 | 0.554011 | 0.534908 | 0.045* | 0.510 (8) |
H53E | −0.359277 | 0.522009 | 0.490490 | 0.045* | 0.510 (8) |
H53F | −0.287733 | 0.487644 | 0.549698 | 0.045* | 0.510 (8) |
U11 | U22 | U33 | U12 | U13 | U23 | |
C39 | 0.0298 (13) | 0.0504 (18) | 0.0143 (10) | 0.0027 (12) | 0.0047 (9) | −0.0035 (11) |
C33 | 0.0290 (13) | 0.0558 (19) | 0.0236 (12) | −0.0013 (13) | 0.0077 (10) | −0.0080 (12) |
O2 | 0.0439 (12) | 0.0629 (15) | 0.0388 (11) | −0.0002 (11) | 0.0179 (9) | −0.0098 (10) |
C24 | 0.0326 (14) | 0.062 (2) | 0.0242 (12) | −0.0062 (14) | 0.0078 (11) | −0.0092 (13) |
C26 | 0.0270 (12) | 0.060 (2) | 0.0247 (12) | −0.0007 (13) | 0.0056 (10) | −0.0114 (13) |
O3 | 0.0467 (12) | 0.0662 (16) | 0.0409 (11) | −0.0061 (11) | 0.0287 (10) | −0.0159 (11) |
C55 | 0.0356 (15) | 0.068 (2) | 0.0218 (12) | 0.0074 (15) | 0.0028 (11) | 0.0029 (13) |
C1 | 0.0393 (15) | 0.0507 (19) | 0.0154 (10) | 0.0098 (13) | 0.0086 (10) | −0.0005 (11) |
C13 | 0.0331 (15) | 0.083 (3) | 0.0418 (16) | 0.0052 (17) | 0.0020 (13) | −0.0298 (17) |
C3 | 0.0335 (13) | 0.0501 (19) | 0.0184 (11) | 0.0046 (13) | 0.0094 (10) | 0.0048 (11) |
C18 | 0.042 (6) | 0.072 (8) | 0.064 (7) | −0.004 (5) | 0.006 (5) | −0.036 (5) |
C5 | 0.0360 (14) | 0.056 (2) | 0.0159 (11) | 0.0050 (14) | 0.0052 (10) | −0.0024 (12) |
C28 | 0.0359 (15) | 0.057 (2) | 0.0270 (13) | −0.0012 (14) | 0.0140 (11) | −0.0121 (13) |
C37 | 0.0285 (13) | 0.057 (2) | 0.0177 (11) | 0.0035 (13) | −0.0005 (9) | −0.0011 (12) |
C48 | 0.0313 (14) | 0.070 (2) | 0.0201 (12) | 0.0160 (15) | 0.0021 (10) | −0.0012 (13) |
C16 | 0.0311 (14) | 0.059 (2) | 0.0324 (14) | 0.0040 (14) | 0.0095 (11) | −0.0110 (14) |
C22 | 0.0348 (14) | 0.058 (2) | 0.0276 (13) | −0.0025 (14) | 0.0111 (11) | −0.0102 (13) |
C15 | 0.0348 (15) | 0.072 (2) | 0.0418 (16) | −0.0033 (15) | 0.0143 (13) | −0.0195 (16) |
C66 | 0.0354 (14) | 0.0498 (19) | 0.0262 (12) | 0.0060 (13) | 0.0137 (11) | 0.0057 (12) |
O6 | 0.0448 (12) | 0.0572 (15) | 0.0302 (10) | 0.0170 (11) | 0.0004 (9) | 0.0001 (9) |
C4 | 0.0344 (14) | 0.0546 (19) | 0.0150 (11) | 0.0047 (13) | 0.0079 (10) | 0.0042 (11) |
C25 | 0.0295 (13) | 0.062 (2) | 0.0234 (12) | −0.0055 (14) | 0.0067 (10) | −0.0129 (13) |
C12 | 0.0299 (14) | 0.067 (2) | 0.0305 (13) | 0.0089 (14) | 0.0015 (11) | −0.0149 (14) |
C36 | 0.0373 (14) | 0.0511 (19) | 0.0147 (11) | 0.0000 (13) | 0.0052 (10) | −0.0014 (11) |
C58 | 0.0318 (14) | 0.058 (2) | 0.0373 (15) | 0.0021 (14) | 0.0081 (12) | 0.0137 (14) |
C60 | 0.0301 (13) | 0.0504 (19) | 0.0278 (13) | 0.0015 (13) | 0.0103 (11) | 0.0059 (12) |
C14 | 0.0338 (16) | 0.079 (3) | 0.0528 (19) | −0.0038 (16) | 0.0111 (14) | −0.0286 (18) |
C17 | 0.0304 (14) | 0.062 (2) | 0.0315 (13) | 0.0049 (14) | 0.0067 (11) | −0.0111 (14) |
C35 | 0.0342 (14) | 0.0523 (19) | 0.0218 (11) | 0.0000 (13) | 0.0121 (10) | −0.0035 (12) |
C30 | 0.052 (2) | 0.083 (3) | 0.074 (2) | −0.023 (2) | 0.0410 (19) | −0.031 (2) |
C61 | 0.0332 (14) | 0.0537 (19) | 0.0259 (12) | 0.0048 (13) | 0.0056 (11) | 0.0051 (12) |
C38 | 0.0304 (13) | 0.0570 (19) | 0.0167 (11) | 0.0020 (13) | 0.0031 (10) | −0.0005 (11) |
C57 | 0.0339 (15) | 0.068 (2) | 0.0281 (13) | 0.0009 (15) | 0.0060 (11) | 0.0100 (14) |
C62 | 0.0372 (16) | 0.066 (2) | 0.0495 (18) | 0.0119 (16) | 0.0055 (14) | 0.0201 (17) |
C27 | 0.0300 (13) | 0.059 (2) | 0.0225 (12) | −0.0027 (14) | 0.0058 (10) | −0.0102 (12) |
C56 | 0.0312 (14) | 0.059 (2) | 0.0260 (12) | 0.0050 (14) | 0.0047 (11) | 0.0036 (13) |
C2 | 0.0325 (13) | 0.055 (2) | 0.0163 (11) | 0.0034 (13) | 0.0097 (10) | 0.0026 (11) |
C34 | 0.0302 (13) | 0.0506 (18) | 0.0182 (11) | 0.0010 (12) | 0.0061 (10) | −0.0026 (11) |
C23 | 0.0334 (14) | 0.057 (2) | 0.0256 (12) | −0.0049 (14) | 0.0098 (11) | −0.0126 (13) |
C29 | 0.0313 (14) | 0.068 (2) | 0.0310 (14) | −0.0046 (14) | 0.0114 (11) | −0.0118 (14) |
C42 | 0.140 (4) | 0.060 (3) | 0.0278 (16) | −0.001 (3) | 0.027 (2) | −0.0078 (16) |
C59 | 0.0327 (14) | 0.057 (2) | 0.0360 (14) | 0.0067 (14) | 0.0127 (12) | 0.0101 (14) |
C32 | 0.0318 (16) | 0.128 (4) | 0.0383 (16) | 0.011 (2) | 0.0111 (13) | 0.003 (2) |
O4 | 0.0293 (9) | 0.0602 (14) | 0.0151 (8) | −0.0011 (9) | 0.0042 (7) | −0.0072 (8) |
O1 | 0.0508 (12) | 0.0523 (14) | 0.0223 (9) | 0.0104 (10) | 0.0059 (8) | 0.0006 (8) |
O5 | 0.0426 (12) | 0.0711 (17) | 0.0240 (9) | 0.0124 (11) | −0.0116 (8) | −0.0069 (10) |
C49 | 0.0317 (14) | 0.067 (2) | 0.0209 (12) | 0.0085 (14) | 0.0023 (10) | −0.0040 (13) |
C46 | 0.0243 (12) | 0.071 (2) | 0.0199 (11) | 0.0074 (14) | 0.0019 (10) | −0.0123 (13) |
C51 | 0.0305 (14) | 0.076 (2) | 0.0235 (12) | 0.0162 (15) | −0.0048 (11) | −0.0089 (14) |
C11 | 0.0373 (15) | 0.079 (2) | 0.0230 (12) | 0.0143 (16) | −0.0021 (11) | −0.0114 (14) |
C44 | 0.0284 (13) | 0.0572 (19) | 0.0202 (11) | 0.0049 (13) | 0.0018 (10) | −0.0057 (12) |
C6 | 0.0364 (14) | 0.064 (2) | 0.0132 (10) | 0.0127 (14) | 0.0050 (10) | −0.0021 (12) |
C45 | 0.0293 (13) | 0.061 (2) | 0.0209 (11) | 0.0074 (13) | 0.0024 (10) | −0.0077 (12) |
C50 | 0.0300 (13) | 0.072 (2) | 0.0176 (11) | 0.0083 (14) | −0.0039 (10) | −0.0040 (13) |
C40 | 0.0434 (15) | 0.0542 (19) | 0.0177 (11) | −0.0007 (14) | 0.0086 (11) | −0.0049 (12) |
C7 | 0.0317 (14) | 0.0554 (19) | 0.0224 (12) | 0.0029 (13) | 0.0068 (10) | 0.0050 (12) |
C43 | 0.0428 (17) | 0.092 (3) | 0.0239 (13) | −0.0059 (18) | 0.0047 (12) | −0.0221 (15) |
C41 | 0.0421 (17) | 0.092 (3) | 0.0269 (14) | 0.0042 (18) | 0.0098 (12) | −0.0176 (16) |
C65 | 0.0446 (19) | 0.065 (3) | 0.067 (2) | 0.0148 (18) | 0.0072 (17) | 0.0210 (19) |
C54 | 0.0249 (16) | 0.055 (2) | 0.0327 (14) | 0.0136 (16) | 0.0066 (12) | −0.0068 (17) |
C64 | 0.0448 (19) | 0.087 (3) | 0.065 (2) | 0.016 (2) | −0.0104 (17) | 0.005 (2) |
C47 | 0.0303 (13) | 0.073 (2) | 0.0183 (11) | 0.0164 (15) | 0.0018 (10) | −0.0091 (13) |
C31 | 0.0415 (16) | 0.069 (2) | 0.0255 (13) | 0.0020 (16) | 0.0125 (12) | −0.0081 (14) |
C63 | 0.069 (3) | 0.096 (4) | 0.075 (3) | 0.032 (2) | 0.021 (2) | 0.052 (3) |
C53 | 0.039 (2) | 0.031 (6) | 0.020 (2) | −0.008 (5) | 0.0060 (14) | 0.002 (4) |
C52 | 0.038 (2) | 0.0579 (19) | 0.0454 (18) | 0.0071 (16) | 0.0000 (15) | −0.0036 (15) |
C10 | 0.031 (2) | 0.071 (3) | 0.034 (2) | 0.002 (2) | 0.0061 (17) | 0.009 (2) |
C8 | 0.039 (3) | 0.054 (3) | 0.034 (3) | −0.002 (2) | 0.0011 (17) | 0.011 (2) |
C69 | 0.0415 (18) | 0.106 (3) | 0.0448 (18) | 0.002 (2) | 0.0087 (15) | −0.002 (2) |
C71 | 0.0367 (17) | 0.106 (3) | 0.0397 (17) | −0.0085 (19) | 0.0034 (13) | 0.0048 (19) |
C70 | 0.0342 (16) | 0.115 (4) | 0.0395 (17) | −0.002 (2) | 0.0061 (14) | 0.004 (2) |
C72 | 0.052 (2) | 0.126 (4) | 0.057 (2) | −0.028 (3) | −0.0031 (18) | 0.028 (3) |
C68 | 0.051 (2) | 0.106 (4) | 0.058 (2) | 0.010 (2) | 0.0126 (18) | −0.001 (2) |
C73 | 0.063 (3) | 0.067 (3) | 0.237 (8) | −0.001 (3) | 0.053 (4) | 0.024 (4) |
C67 | 0.072 (3) | 0.127 (5) | 0.091 (3) | 0.007 (3) | 0.001 (3) | −0.042 (3) |
C9 | 0.054 (3) | 0.055 (3) | 0.035 (2) | −0.004 (3) | 0.015 (3) | −0.0042 (19) |
C21A | 0.044 (5) | 0.079 (7) | 0.127 (12) | −0.013 (5) | 0.040 (6) | −0.020 (7) |
C20A | 0.073 (9) | 0.056 (6) | 0.071 (8) | −0.003 (7) | 0.037 (6) | 0.001 (6) |
C19A | 0.113 (9) | 0.104 (10) | 0.045 (4) | −0.063 (8) | 0.028 (5) | −0.008 (5) |
C20B | 0.056 (6) | 0.057 (5) | 0.062 (7) | −0.005 (5) | 0.018 (4) | 0.007 (5) |
C18A | 0.025 (5) | 0.089 (10) | 0.057 (7) | −0.014 (5) | 0.010 (5) | −0.037 (6) |
C21B | 0.028 (3) | 0.047 (4) | 0.109 (8) | −0.011 (3) | 0.011 (4) | −0.018 (4) |
C19B | 0.080 (7) | 0.084 (8) | 0.097 (7) | −0.047 (6) | 0.062 (6) | −0.031 (6) |
C8A | 0.039 (3) | 0.054 (3) | 0.034 (3) | −0.002 (2) | 0.0011 (17) | 0.011 (2) |
C9A | 0.054 (3) | 0.055 (3) | 0.035 (2) | −0.004 (3) | 0.015 (3) | −0.0042 (19) |
C10A | 0.031 (2) | 0.071 (3) | 0.034 (2) | 0.002 (2) | 0.0061 (17) | 0.009 (2) |
C52A | 0.038 (2) | 0.0579 (19) | 0.0454 (18) | 0.0071 (16) | 0.0000 (15) | −0.0036 (15) |
C54A | 0.0249 (16) | 0.055 (2) | 0.0327 (14) | 0.0136 (16) | 0.0066 (12) | −0.0068 (17) |
C53A | 0.039 (2) | 0.031 (6) | 0.020 (2) | −0.008 (5) | 0.0060 (14) | 0.002 (4) |
C39—C38 | 1.398 (4) | C11—C6 | 1.528 (4) |
C39—C34 | 1.394 (4) | C44—H44A | 0.9900 |
C39—O4 | 1.385 (3) | C44—H44B | 0.9900 |
C33—H33A | 0.9900 | C44—C45 | 1.505 (4) |
C33—H33B | 0.9900 | C45—C50 | 1.404 (5) |
C33—C27 | 1.510 (4) | C40—C43 | 1.523 (4) |
C33—C34 | 1.523 (4) | C40—C41 | 1.524 (4) |
O2—H2 | 0.8400 | C7—C10 | 1.567 (5) |
O2—C17 | 1.382 (4) | C7—C8 | 1.517 (5) |
C24—H24 | 0.9500 | C7—C9 | 1.528 (5) |
C24—C25 | 1.391 (5) | C7—C8A | 1.573 (8) |
C24—C23 | 1.396 (4) | C7—C9A | 1.514 (8) |
C26—H26 | 0.9500 | C7—C10A | 1.500 (7) |
C26—C25 | 1.401 (5) | C43—H43A | 0.9800 |
C26—C27 | 1.388 (4) | C43—H43B | 0.9800 |
O3—H3 | 0.8400 | C43—H43C | 0.9800 |
O3—C28 | 1.381 (3) | C41—H41A | 0.9800 |
C55—H55A | 0.9900 | C41—H41B | 0.9800 |
C55—H55B | 0.9900 | C41—H41C | 0.9800 |
C55—C56 | 1.510 (4) | C65—H65A | 0.9800 |
C55—C49 | 1.509 (5) | C65—H65B | 0.9800 |
C1—C2 | 1.388 (4) | C65—H65C | 0.9800 |
C1—O1 | 1.389 (4) | C54—H54A | 0.9800 |
C1—C6 | 1.390 (4) | C54—H54B | 0.9800 |
C13—H13 | 0.9500 | C54—H54C | 0.9800 |
C13—C12 | 1.390 (5) | C64—H64A | 0.9800 |
C13—C14 | 1.398 (5) | C64—H64B | 0.9800 |
C3—H3A | 0.9500 | C64—H64C | 0.9800 |
C3—C4 | 1.397 (4) | C31—H31A | 0.9800 |
C3—C2 | 1.395 (4) | C31—H31B | 0.9800 |
C18—C14 | 1.521 (11) | C31—H31C | 0.9800 |
C18—C20B | 1.522 (14) | C63—H63A | 0.9800 |
C18—C21B | 1.522 (14) | C63—H63B | 0.9800 |
C18—C19B | 1.508 (14) | C63—H63C | 0.9800 |
C5—H5 | 0.9500 | C53—H53A | 0.9800 |
C5—C4 | 1.391 (4) | C53—H53B | 0.9800 |
C5—C6 | 1.390 (5) | C53—H53C | 0.9800 |
C28—C27 | 1.396 (4) | C52—H52A | 0.9800 |
C28—C23 | 1.391 (5) | C52—H52B | 0.9800 |
C37—H37 | 0.9500 | C52—H52C | 0.9800 |
C37—C36 | 1.393 (4) | C10—H10A | 0.9800 |
C37—C38 | 1.391 (4) | C10—H10B | 0.9800 |
C48—H48 | 0.9500 | C10—H10C | 0.9800 |
C48—C49 | 1.402 (4) | C8—H8A | 0.9800 |
C48—C47 | 1.384 (5) | C8—H8B | 0.9800 |
C16—C22 | 1.509 (4) | C8—H8C | 0.9800 |
C16—C15 | 1.394 (5) | C69—H69A | 0.9900 |
C16—C17 | 1.391 (4) | C69—H69B | 0.9900 |
C22—H22A | 0.9900 | C69—C70 | 1.529 (3) |
C22—H22B | 0.9900 | C69—C68 | 1.527 (3) |
C22—C23 | 1.511 (4) | C71—H71A | 0.9900 |
C15—H15 | 0.9500 | C71—H71B | 0.9900 |
C15—C14 | 1.393 (5) | C71—C70 | 1.526 (3) |
C66—H66A | 0.9900 | C71—C72 | 1.530 (3) |
C66—H66B | 0.9900 | C70—H70A | 0.9900 |
C66—C60 | 1.530 (4) | C70—H70B | 0.9900 |
C66—C2 | 1.518 (4) | C72—H72A | 0.9900 |
O6—H6 | 0.8400 | C72—H72B | 0.9900 |
O6—C61 | 1.374 (4) | C72—C73 | 1.535 (4) |
C4—C7 | 1.537 (4) | C68—H68A | 0.9900 |
C25—C29 | 1.533 (4) | C68—H68B | 0.9900 |
C12—C17 | 1.397 (4) | C68—C67 | 1.513 (4) |
C12—C11 | 1.519 (4) | C73—H73A | 0.9800 |
C36—C35 | 1.397 (4) | C73—H73B | 0.9800 |
C36—C40 | 1.537 (4) | C73—H73C | 0.9800 |
C58—C57 | 1.397 (5) | C67—H67A | 0.9800 |
C58—C62 | 1.527 (4) | C67—H67B | 0.9800 |
C58—C59 | 1.405 (4) | C67—H67C | 0.9800 |
C60—C61 | 1.386 (4) | C9—H9A | 0.9800 |
C60—C59 | 1.392 (4) | C9—H9B | 0.9800 |
C14—C18A | 1.561 (12) | C9—H9C | 0.9800 |
C35—H35 | 0.9500 | C21A—H21A | 0.9800 |
C35—C34 | 1.391 (4) | C21A—H21B | 0.9800 |
C30—H30A | 0.9800 | C21A—H21C | 0.9800 |
C30—H30B | 0.9800 | C21A—C18A | 1.546 (15) |
C30—H30C | 0.9800 | C20A—H20A | 0.9800 |
C30—C29 | 1.523 (5) | C20A—H20B | 0.9800 |
C61—C56 | 1.403 (4) | C20A—H20C | 0.9800 |
C38—C44 | 1.524 (4) | C20A—C18A | 1.556 (15) |
C57—H57 | 0.9500 | C19A—H19A | 0.9800 |
C57—C56 | 1.388 (4) | C19A—H19B | 0.9800 |
C62—C65 | 1.524 (5) | C19A—H19C | 0.9800 |
C62—C64 | 1.533 (5) | C19A—C18A | 1.568 (15) |
C62—C63 | 1.535 (5) | C20B—H20D | 0.9800 |
C29—C32 | 1.530 (5) | C20B—H20E | 0.9800 |
C29—C31 | 1.524 (4) | C20B—H20F | 0.9800 |
C42—H42A | 0.9800 | C21B—H21D | 0.9800 |
C42—H42B | 0.9800 | C21B—H21E | 0.9800 |
C42—H42C | 0.9800 | C21B—H21F | 0.9800 |
C42—C40 | 1.516 (5) | C19B—H19D | 0.9800 |
C59—H59 | 0.9500 | C19B—H19E | 0.9800 |
C32—H32A | 0.9800 | C19B—H19F | 0.9800 |
C32—H32B | 0.9800 | C8A—H8AA | 0.9800 |
C32—H32C | 0.9800 | C8A—H8AB | 0.9800 |
O4—H4 | 0.8400 | C8A—H8AC | 0.9800 |
O1—H1 | 0.8400 | C9A—H9AA | 0.9800 |
O5—H5A | 0.8400 | C9A—H9AB | 0.9800 |
O5—C50 | 1.388 (3) | C9A—H9AC | 0.9800 |
C49—C50 | 1.392 (5) | C10A—H10D | 0.9800 |
C46—H46 | 0.9500 | C10A—H10E | 0.9800 |
C46—C45 | 1.394 (4) | C10A—H10F | 0.9800 |
C46—C47 | 1.392 (5) | C52A—H52D | 0.9800 |
C51—C54 | 1.496 (4) | C52A—H52E | 0.9800 |
C51—C47 | 1.533 (3) | C52A—H52F | 0.9800 |
C51—C53 | 1.533 (4) | C54A—H54D | 0.9800 |
C51—C52 | 1.570 (4) | C54A—H54E | 0.9800 |
C51—C52A | 1.510 (4) | C54A—H54F | 0.9800 |
C51—C54A | 1.577 (4) | C53A—H53D | 0.9800 |
C51—C53A | 1.530 (4) | C53A—H53E | 0.9800 |
C11—H11A | 0.9900 | C53A—H53F | 0.9800 |
C11—H11B | 0.9900 | ||
C34—C39—C38 | 121.6 (2) | C8—C7—C4 | 109.9 (3) |
O4—C39—C38 | 118.7 (2) | C8—C7—C10 | 107.4 (3) |
O4—C39—C34 | 119.7 (2) | C8—C7—C9 | 110.5 (4) |
H33A—C33—H33B | 107.6 | C9—C7—C4 | 108.9 (3) |
C27—C33—H33A | 108.7 | C9—C7—C10 | 107.2 (4) |
C27—C33—H33B | 108.7 | C9A—C7—C4 | 110.0 (4) |
C27—C33—C34 | 114.2 (2) | C9A—C7—C8A | 106.7 (5) |
C34—C33—H33A | 108.7 | C10A—C7—C4 | 109.8 (4) |
C34—C33—H33B | 108.7 | C10A—C7—C8A | 107.8 (5) |
C17—O2—H2 | 109.5 | C10A—C7—C9A | 110.6 (5) |
C25—C24—H24 | 118.8 | C40—C43—H43A | 109.5 |
C25—C24—C23 | 122.3 (3) | C40—C43—H43B | 109.5 |
C23—C24—H24 | 118.8 | C40—C43—H43C | 109.5 |
C25—C26—H26 | 118.6 | H43A—C43—H43B | 109.5 |
C27—C26—H26 | 118.6 | H43A—C43—H43C | 109.5 |
C27—C26—C25 | 122.9 (3) | H43B—C43—H43C | 109.5 |
C28—O3—H3 | 109.5 | C40—C41—H41A | 109.5 |
H55A—C55—H55B | 107.2 | C40—C41—H41B | 109.5 |
C56—C55—H55A | 107.9 | C40—C41—H41C | 109.5 |
C56—C55—H55B | 107.9 | H41A—C41—H41B | 109.5 |
C49—C55—H55A | 107.9 | H41A—C41—H41C | 109.5 |
C49—C55—H55B | 107.9 | H41B—C41—H41C | 109.5 |
C49—C55—C56 | 117.6 (3) | C62—C65—H65A | 109.5 |
C2—C1—O1 | 119.0 (3) | C62—C65—H65B | 109.5 |
C2—C1—C6 | 122.4 (3) | C62—C65—H65C | 109.5 |
O1—C1—C6 | 118.6 (3) | H65A—C65—H65B | 109.5 |
C12—C13—H13 | 118.4 | H65A—C65—H65C | 109.5 |
C12—C13—C14 | 123.2 (3) | H65B—C65—H65C | 109.5 |
C14—C13—H13 | 118.4 | C51—C54—H54A | 109.5 |
C4—C3—H3A | 118.5 | C51—C54—H54B | 109.5 |
C2—C3—H3A | 118.5 | C51—C54—H54C | 109.5 |
C2—C3—C4 | 122.9 (3) | H54A—C54—H54B | 109.5 |
C14—C18—C20B | 102.7 (9) | H54A—C54—H54C | 109.5 |
C14—C18—C21B | 110.2 (9) | H54B—C54—H54C | 109.5 |
C20B—C18—C21B | 114.4 (10) | C62—C64—H64A | 109.5 |
C19B—C18—C14 | 106.1 (8) | C62—C64—H64B | 109.5 |
C19B—C18—C20B | 112.5 (11) | C62—C64—H64C | 109.5 |
C19B—C18—C21B | 110.3 (10) | H64A—C64—H64B | 109.5 |
C4—C5—H5 | 118.7 | H64A—C64—H64C | 109.5 |
C6—C5—H5 | 118.7 | H64B—C64—H64C | 109.5 |
C6—C5—C4 | 122.5 (3) | C48—C47—C46 | 117.6 (2) |
O3—C28—C27 | 119.2 (3) | C48—C47—C51 | 122.0 (3) |
O3—C28—C23 | 119.3 (3) | C46—C47—C51 | 120.3 (3) |
C23—C28—C27 | 121.5 (2) | C29—C31—H31A | 109.5 |
C36—C37—H37 | 118.6 | C29—C31—H31B | 109.5 |
C38—C37—H37 | 118.6 | C29—C31—H31C | 109.5 |
C38—C37—C36 | 122.7 (3) | H31A—C31—H31B | 109.5 |
C49—C48—H48 | 118.8 | H31A—C31—H31C | 109.5 |
C47—C48—H48 | 118.8 | H31B—C31—H31C | 109.5 |
C47—C48—C49 | 122.4 (3) | C62—C63—H63A | 109.5 |
C15—C16—C22 | 119.7 (3) | C62—C63—H63B | 109.5 |
C17—C16—C22 | 121.9 (3) | C62—C63—H63C | 109.5 |
C17—C16—C15 | 118.4 (3) | H63A—C63—H63B | 109.5 |
C16—C22—H22A | 108.4 | H63A—C63—H63C | 109.5 |
C16—C22—H22B | 108.4 | H63B—C63—H63C | 109.5 |
C16—C22—C23 | 115.3 (3) | C51—C53—H53A | 109.5 |
H22A—C22—H22B | 107.5 | C51—C53—H53B | 109.5 |
C23—C22—H22A | 108.4 | C51—C53—H53C | 109.5 |
C23—C22—H22B | 108.4 | H53A—C53—H53B | 109.5 |
C16—C15—H15 | 118.7 | H53A—C53—H53C | 109.5 |
C14—C15—C16 | 122.5 (3) | H53B—C53—H53C | 109.5 |
C14—C15—H15 | 118.7 | C51—C52—H52A | 109.5 |
H66A—C66—H66B | 107.7 | C51—C52—H52B | 109.5 |
C60—C66—H66A | 108.8 | C51—C52—H52C | 109.5 |
C60—C66—H66B | 108.8 | H52A—C52—H52B | 109.5 |
C2—C66—H66A | 108.8 | H52A—C52—H52C | 109.5 |
C2—C66—H66B | 108.8 | H52B—C52—H52C | 109.5 |
C2—C66—C60 | 113.8 (2) | C7—C10—H10A | 109.5 |
C61—O6—H6 | 109.5 | C7—C10—H10B | 109.5 |
C3—C4—C7 | 121.7 (2) | C7—C10—H10C | 109.5 |
C5—C4—C3 | 117.0 (3) | H10A—C10—H10B | 109.5 |
C5—C4—C7 | 121.3 (3) | H10A—C10—H10C | 109.5 |
C24—C25—C26 | 116.8 (3) | H10B—C10—H10C | 109.5 |
C24—C25—C29 | 122.8 (3) | C7—C8—H8A | 109.5 |
C26—C25—C29 | 120.4 (3) | C7—C8—H8B | 109.5 |
C13—C12—C17 | 117.7 (3) | C7—C8—H8C | 109.5 |
C13—C12—C11 | 120.2 (3) | H8A—C8—H8B | 109.5 |
C17—C12—C11 | 122.0 (3) | H8A—C8—H8C | 109.5 |
C37—C36—C35 | 116.9 (2) | H8B—C8—H8C | 109.5 |
C37—C36—C40 | 121.6 (3) | H69A—C69—H69B | 107.5 |
C35—C36—C40 | 121.4 (2) | C70—C69—H69A | 108.5 |
C57—C58—C62 | 119.6 (3) | C70—C69—H69B | 108.5 |
C57—C58—C59 | 116.5 (3) | C68—C69—H69A | 108.5 |
C59—C58—C62 | 123.9 (3) | C68—C69—H69B | 108.5 |
C61—C60—C66 | 121.6 (3) | C68—C69—C70 | 115.0 (3) |
C61—C60—C59 | 118.5 (3) | H71A—C71—H71B | 107.6 |
C59—C60—C66 | 119.8 (3) | C70—C71—H71A | 108.6 |
C13—C14—C18 | 118.2 (6) | C70—C71—H71B | 108.6 |
C13—C14—C18A | 125.7 (6) | C70—C71—C72 | 114.6 (3) |
C15—C14—C13 | 116.6 (3) | C72—C71—H71A | 108.6 |
C15—C14—C18 | 124.9 (6) | C72—C71—H71B | 108.6 |
C15—C14—C18A | 117.5 (6) | C69—C70—H70A | 109.1 |
O2—C17—C16 | 118.6 (3) | C69—C70—H70B | 109.1 |
O2—C17—C12 | 120.1 (3) | C71—C70—C69 | 112.7 (3) |
C16—C17—C12 | 121.4 (3) | C71—C70—H70A | 109.1 |
C36—C35—H35 | 118.6 | C71—C70—H70B | 109.1 |
C34—C35—C36 | 122.9 (2) | H70A—C70—H70B | 107.8 |
C34—C35—H35 | 118.6 | C71—C72—H72A | 109.4 |
H30A—C30—H30B | 109.5 | C71—C72—H72B | 109.4 |
H30A—C30—H30C | 109.5 | C71—C72—C73 | 111.1 (3) |
H30B—C30—H30C | 109.5 | H72A—C72—H72B | 108.0 |
C29—C30—H30A | 109.5 | C73—C72—H72A | 109.4 |
C29—C30—H30B | 109.5 | C73—C72—H72B | 109.4 |
C29—C30—H30C | 109.5 | C69—C68—H68A | 109.3 |
O6—C61—C60 | 120.2 (2) | C69—C68—H68B | 109.3 |
O6—C61—C56 | 118.6 (3) | H68A—C68—H68B | 107.9 |
C60—C61—C56 | 121.2 (3) | C67—C68—C69 | 111.8 (3) |
C39—C38—C44 | 121.3 (2) | C67—C68—H68A | 109.3 |
C37—C38—C39 | 118.0 (2) | C67—C68—H68B | 109.3 |
C37—C38—C44 | 120.7 (2) | C72—C73—H73A | 109.5 |
C58—C57—H57 | 118.5 | C72—C73—H73B | 109.5 |
C56—C57—C58 | 123.0 (3) | C72—C73—H73C | 109.5 |
C56—C57—H57 | 118.5 | H73A—C73—H73B | 109.5 |
C58—C62—C64 | 108.6 (3) | H73A—C73—H73C | 109.5 |
C58—C62—C63 | 109.5 (3) | H73B—C73—H73C | 109.5 |
C65—C62—C58 | 112.4 (3) | C68—C67—H67A | 109.5 |
C65—C62—C64 | 108.4 (3) | C68—C67—H67B | 109.5 |
C65—C62—C63 | 108.3 (3) | C68—C67—H67C | 109.5 |
C64—C62—C63 | 109.6 (3) | H67A—C67—H67B | 109.5 |
C26—C27—C33 | 120.7 (3) | H67A—C67—H67C | 109.5 |
C26—C27—C28 | 117.8 (3) | H67B—C67—H67C | 109.5 |
C28—C27—C33 | 121.6 (2) | C7—C9—H9A | 109.5 |
C61—C56—C55 | 121.5 (3) | C7—C9—H9B | 109.5 |
C57—C56—C55 | 120.4 (2) | C7—C9—H9C | 109.5 |
C57—C56—C61 | 118.0 (3) | H9A—C9—H9B | 109.5 |
C1—C2—C3 | 117.3 (3) | H9A—C9—H9C | 109.5 |
C1—C2—C66 | 122.1 (3) | H9B—C9—H9C | 109.5 |
C3—C2—C66 | 120.6 (3) | H21A—C21A—H21B | 109.5 |
C39—C34—C33 | 121.4 (2) | H21A—C21A—H21C | 109.5 |
C35—C34—C39 | 117.9 (2) | H21B—C21A—H21C | 109.5 |
C35—C34—C33 | 120.7 (2) | C18A—C21A—H21A | 109.5 |
C24—C23—C22 | 120.1 (3) | C18A—C21A—H21B | 109.5 |
C28—C23—C24 | 118.3 (3) | C18A—C21A—H21C | 109.5 |
C28—C23—C22 | 121.5 (2) | H20A—C20A—H20B | 109.5 |
C30—C29—C25 | 111.4 (3) | H20A—C20A—H20C | 109.5 |
C30—C29—C32 | 108.3 (3) | H20B—C20A—H20C | 109.5 |
C30—C29—C31 | 109.3 (3) | C18A—C20A—H20A | 109.5 |
C32—C29—C25 | 109.6 (3) | C18A—C20A—H20B | 109.5 |
C31—C29—C25 | 109.0 (2) | C18A—C20A—H20C | 109.5 |
C31—C29—C32 | 109.2 (3) | H19A—C19A—H19B | 109.5 |
H42A—C42—H42B | 109.5 | H19A—C19A—H19C | 109.5 |
H42A—C42—H42C | 109.5 | H19B—C19A—H19C | 109.5 |
H42B—C42—H42C | 109.5 | C18A—C19A—H19A | 109.5 |
C40—C42—H42A | 109.5 | C18A—C19A—H19B | 109.5 |
C40—C42—H42B | 109.5 | C18A—C19A—H19C | 109.5 |
C40—C42—H42C | 109.5 | C18—C20B—H20D | 109.5 |
C58—C59—H59 | 118.8 | C18—C20B—H20E | 109.5 |
C60—C59—C58 | 122.5 (3) | C18—C20B—H20F | 109.5 |
C60—C59—H59 | 118.8 | H20D—C20B—H20E | 109.5 |
C29—C32—H32A | 109.5 | H20D—C20B—H20F | 109.5 |
C29—C32—H32B | 109.5 | H20E—C20B—H20F | 109.5 |
C29—C32—H32C | 109.5 | C14—C18A—C19A | 119.0 (10) |
H32A—C32—H32B | 109.5 | C21A—C18A—C14 | 106.7 (10) |
H32A—C32—H32C | 109.5 | C21A—C18A—C20A | 104.8 (11) |
H32B—C32—H32C | 109.5 | C21A—C18A—C19A | 107.3 (10) |
C39—O4—H4 | 109.5 | C20A—C18A—C14 | 114.1 (10) |
C1—O1—H1 | 109.5 | C20A—C18A—C19A | 104.0 (10) |
C50—O5—H5A | 109.5 | C18—C21B—H21D | 109.5 |
C48—C49—C55 | 120.0 (3) | C18—C21B—H21E | 109.5 |
C50—C49—C55 | 122.1 (2) | C18—C21B—H21F | 109.5 |
C50—C49—C48 | 117.7 (3) | H21D—C21B—H21E | 109.5 |
C45—C46—H46 | 118.6 | H21D—C21B—H21F | 109.5 |
C47—C46—H46 | 118.6 | H21E—C21B—H21F | 109.5 |
C47—C46—C45 | 122.9 (3) | C18—C19B—H19D | 109.5 |
C54—C51—C47 | 111.0 (3) | C18—C19B—H19E | 109.5 |
C54—C51—C53 | 112.5 (7) | C18—C19B—H19F | 109.5 |
C54—C51—C52 | 107.7 (4) | H19D—C19B—H19E | 109.5 |
C47—C51—C52 | 109.9 (4) | H19D—C19B—H19F | 109.5 |
C47—C51—C54A | 109.2 (3) | H19E—C19B—H19F | 109.5 |
C53—C51—C47 | 108.7 (9) | C7—C8A—H8AA | 109.5 |
C53—C51—C52 | 107.0 (6) | C7—C8A—H8AB | 109.5 |
C52A—C51—C47 | 113.3 (3) | C7—C8A—H8AC | 109.5 |
C52A—C51—C54A | 104.0 (4) | H8AA—C8A—H8AB | 109.5 |
C52A—C51—C53A | 112.7 (7) | H8AA—C8A—H8AC | 109.5 |
C53A—C51—C47 | 109.2 (9) | H8AB—C8A—H8AC | 109.5 |
C53A—C51—C54A | 108.2 (6) | C7—C9A—H9AA | 109.5 |
C12—C11—H11A | 108.9 | C7—C9A—H9AB | 109.5 |
C12—C11—H11B | 108.9 | C7—C9A—H9AC | 109.5 |
C12—C11—C6 | 113.3 (2) | H9AA—C9A—H9AB | 109.5 |
H11A—C11—H11B | 107.7 | H9AA—C9A—H9AC | 109.5 |
C6—C11—H11A | 108.9 | H9AB—C9A—H9AC | 109.5 |
C6—C11—H11B | 108.9 | C7—C10A—H10D | 109.5 |
C38—C44—H44A | 108.9 | C7—C10A—H10E | 109.5 |
C38—C44—H44B | 108.9 | C7—C10A—H10F | 109.5 |
H44A—C44—H44B | 107.8 | H10D—C10A—H10E | 109.5 |
C45—C44—C38 | 113.2 (2) | H10D—C10A—H10F | 109.5 |
C45—C44—H44A | 108.9 | H10E—C10A—H10F | 109.5 |
C45—C44—H44B | 108.9 | C51—C52A—H52D | 109.5 |
C1—C6—C5 | 118.0 (3) | C51—C52A—H52E | 109.5 |
C1—C6—C11 | 121.2 (3) | C51—C52A—H52F | 109.5 |
C5—C6—C11 | 120.8 (3) | H52D—C52A—H52E | 109.5 |
C46—C45—C44 | 120.8 (3) | H52D—C52A—H52F | 109.5 |
C46—C45—C50 | 117.2 (3) | H52E—C52A—H52F | 109.5 |
C50—C45—C44 | 121.9 (2) | C51—C54A—H54D | 109.5 |
O5—C50—C49 | 118.0 (3) | C51—C54A—H54E | 109.5 |
O5—C50—C45 | 120.1 (3) | C51—C54A—H54F | 109.5 |
C49—C50—C45 | 122.0 (2) | H54D—C54A—H54E | 109.5 |
C42—C40—C36 | 107.9 (2) | H54D—C54A—H54F | 109.5 |
C42—C40—C43 | 108.7 (3) | H54E—C54A—H54F | 109.5 |
C42—C40—C41 | 109.2 (3) | C51—C53A—H53D | 109.5 |
C43—C40—C36 | 111.3 (3) | C51—C53A—H53E | 109.5 |
C43—C40—C41 | 108.0 (2) | C51—C53A—H53F | 109.5 |
C41—C40—C36 | 111.6 (3) | H53D—C53A—H53E | 109.5 |
C4—C7—C10 | 112.9 (3) | H53D—C53A—H53F | 109.5 |
C4—C7—C8A | 111.9 (4) | H53E—C53A—H53F | 109.5 |
C39—C38—C44—C45 | 94.9 (3) | C38—C39—C34—C35 | 0.1 (4) |
C24—C25—C29—C30 | 12.7 (4) | C38—C37—C36—C35 | −0.7 (5) |
C24—C25—C29—C32 | 132.5 (3) | C38—C37—C36—C40 | 175.1 (3) |
C24—C25—C29—C31 | −108.0 (3) | C38—C44—C45—C46 | 96.6 (3) |
C26—C25—C29—C30 | −168.4 (3) | C38—C44—C45—C50 | −80.2 (3) |
C26—C25—C29—C32 | −48.6 (4) | C57—C58—C62—C65 | −176.5 (3) |
C26—C25—C29—C31 | 70.9 (4) | C57—C58—C62—C64 | 63.6 (4) |
O3—C28—C27—C33 | 5.1 (4) | C57—C58—C62—C63 | −56.1 (5) |
O3—C28—C27—C26 | −175.9 (2) | C57—C58—C59—C60 | −3.1 (5) |
O3—C28—C23—C24 | 175.0 (2) | C62—C58—C57—C56 | −176.0 (3) |
O3—C28—C23—C22 | −8.6 (4) | C62—C58—C59—C60 | 175.5 (3) |
C55—C49—C50—O5 | 10.8 (4) | C27—C33—C34—C39 | −94.7 (3) |
C55—C49—C50—C45 | −167.7 (3) | C27—C33—C34—C35 | 84.6 (3) |
C13—C12—C17—O2 | 174.9 (3) | C27—C26—C25—C24 | −4.1 (4) |
C13—C12—C17—C16 | −4.0 (5) | C27—C26—C25—C29 | 176.9 (2) |
C13—C12—C11—C6 | 99.6 (4) | C27—C28—C23—C24 | −6.5 (4) |
C13—C14—C18A—C21A | 101.4 (10) | C27—C28—C23—C22 | 169.9 (3) |
C13—C14—C18A—C20A | −13.8 (15) | C56—C55—C49—C48 | 88.1 (3) |
C13—C14—C18A—C19A | −137.2 (10) | C56—C55—C49—C50 | −98.1 (3) |
C3—C4—C7—C10 | −167.9 (3) | C2—C1—C6—C5 | −0.3 (4) |
C3—C4—C7—C8 | −47.9 (4) | C2—C1—C6—C11 | −179.7 (2) |
C3—C4—C7—C9 | 73.2 (4) | C2—C3—C4—C5 | −1.2 (4) |
C3—C4—C7—C8A | −13.2 (4) | C2—C3—C4—C7 | −178.7 (2) |
C3—C4—C7—C9A | 105.2 (5) | C2—C66—C60—C61 | 79.9 (4) |
C3—C4—C7—C10A | −132.8 (4) | C2—C66—C60—C59 | −98.7 (3) |
C5—C4—C7—C10 | 14.7 (4) | C34—C39—C38—C37 | 0.7 (4) |
C5—C4—C7—C8 | 134.6 (3) | C34—C39—C38—C44 | −179.3 (3) |
C5—C4—C7—C9 | −104.3 (4) | C34—C33—C27—C26 | −100.8 (3) |
C5—C4—C7—C8A | 169.4 (4) | C34—C33—C27—C28 | 78.2 (3) |
C5—C4—C7—C9A | −72.3 (5) | C23—C24—C25—C26 | 3.2 (4) |
C5—C4—C7—C10A | 49.7 (4) | C23—C24—C25—C29 | −177.9 (3) |
C37—C36—C35—C34 | 1.5 (5) | C23—C28—C27—C33 | −173.4 (3) |
C37—C36—C40—C42 | −86.3 (4) | C23—C28—C27—C26 | 5.7 (4) |
C37—C36—C40—C43 | 32.9 (4) | C59—C58—C57—C56 | 2.7 (5) |
C37—C36—C40—C41 | 153.7 (3) | C59—C58—C62—C65 | 4.8 (5) |
C37—C38—C44—C45 | −85.1 (4) | C59—C58—C62—C64 | −115.0 (4) |
C48—C49—C50—O5 | −175.3 (2) | C59—C58—C62—C63 | 125.3 (4) |
C48—C49—C50—C45 | 6.2 (4) | C59—C60—C61—O6 | −174.4 (3) |
C16—C22—C23—C24 | −89.3 (3) | C59—C60—C61—C56 | 5.5 (4) |
C16—C22—C23—C28 | 94.4 (3) | O4—C39—C38—C37 | −177.5 (3) |
C16—C15—C14—C13 | −2.8 (6) | O4—C39—C38—C44 | 2.5 (4) |
C16—C15—C14—C18 | 169.5 (8) | O4—C39—C34—C33 | −2.4 (4) |
C16—C15—C14—C18A | −177.3 (7) | O4—C39—C34—C35 | 178.3 (3) |
C22—C16—C15—C14 | 178.0 (3) | O1—C1—C2—C3 | 178.3 (2) |
C22—C16—C17—O2 | 6.6 (5) | O1—C1—C2—C66 | −2.3 (3) |
C22—C16—C17—C12 | −174.4 (3) | O1—C1—C6—C5 | −178.5 (2) |
C15—C16—C22—C23 | 86.1 (4) | O1—C1—C6—C11 | 2.2 (3) |
C15—C16—C17—O2 | −175.1 (3) | C49—C55—C56—C61 | 92.7 (3) |
C15—C16—C17—C12 | 3.8 (5) | C49—C55—C56—C57 | −90.8 (4) |
C15—C14—C18A—C21A | −84.7 (10) | C49—C48—C47—C46 | −1.6 (4) |
C15—C14—C18A—C20A | 160.1 (9) | C49—C48—C47—C51 | −178.8 (2) |
C15—C14—C18A—C19A | 36.7 (14) | C46—C45—C50—O5 | 176.5 (2) |
C66—C60—C61—O6 | 7.0 (4) | C46—C45—C50—C49 | −5.1 (4) |
C66—C60—C61—C56 | −173.1 (3) | C11—C12—C17—O2 | −7.9 (5) |
C66—C60—C59—C58 | 177.8 (3) | C11—C12—C17—C16 | 173.2 (3) |
O6—C61—C56—C55 | −9.3 (5) | C44—C45—C50—O5 | −6.6 (4) |
O6—C61—C56—C57 | 174.0 (3) | C44—C45—C50—C49 | 171.8 (3) |
C4—C3—C2—C1 | 0.6 (4) | C6—C1—C2—C3 | 0.2 (4) |
C4—C3—C2—C66 | −178.8 (2) | C6—C1—C2—C66 | 179.6 (2) |
C4—C5—C6—C1 | −0.3 (4) | C6—C5—C4—C3 | 1.0 (4) |
C4—C5—C6—C11 | 179.1 (2) | C6—C5—C4—C7 | 178.6 (2) |
C25—C24—C23—C28 | 2.0 (4) | C45—C46—C47—C48 | 2.9 (4) |
C25—C24—C23—C22 | −174.5 (2) | C45—C46—C47—C51 | −179.9 (2) |
C25—C26—C27—C33 | 178.9 (2) | C40—C36—C35—C34 | −174.3 (3) |
C25—C26—C27—C28 | −0.2 (4) | C54—C51—C47—C48 | −123.1 (4) |
C12—C13—C14—C18 | −170.2 (7) | C54—C51—C47—C46 | 59.8 (5) |
C12—C13—C14—C15 | 2.6 (6) | C47—C48—C49—C55 | 171.3 (3) |
C12—C13—C14—C18A | 176.6 (8) | C47—C48—C49—C50 | −2.8 (4) |
C12—C11—C6—C1 | 94.4 (4) | C47—C46—C45—C44 | −176.6 (2) |
C12—C11—C6—C5 | −85.0 (3) | C47—C46—C45—C50 | 0.4 (4) |
C36—C37—C38—C39 | −0.4 (5) | C53—C51—C47—C48 | 112.7 (5) |
C36—C37—C38—C44 | 179.6 (3) | C53—C51—C47—C46 | −64.4 (6) |
C36—C35—C34—C39 | −1.3 (5) | C52—C51—C47—C48 | −4.0 (5) |
C36—C35—C34—C33 | 179.4 (3) | C52—C51—C47—C46 | 178.9 (4) |
C58—C57—C56—C55 | −175.0 (3) | C70—C69—C68—C67 | 66.7 (5) |
C58—C57—C56—C61 | 1.6 (5) | C70—C71—C72—C73 | 179.7 (4) |
C60—C66—C2—C1 | −91.2 (3) | C72—C71—C70—C69 | 175.1 (3) |
C60—C66—C2—C3 | 88.1 (3) | C68—C69—C70—C71 | 180.0 (3) |
C60—C61—C56—C55 | 170.8 (3) | C20B—C18—C14—C13 | −63.3 (11) |
C60—C61—C56—C57 | −5.8 (5) | C20B—C18—C14—C15 | 124.6 (8) |
C14—C13—C12—C17 | 0.7 (5) | C21B—C18—C14—C13 | 59.0 (11) |
C14—C13—C12—C11 | −176.5 (3) | C21B—C18—C14—C15 | −113.2 (8) |
C17—C16—C22—C23 | −95.6 (3) | C19B—C18—C14—C13 | 178.5 (8) |
C17—C16—C15—C14 | −0.3 (5) | C19B—C18—C14—C15 | 6.3 (13) |
C17—C12—C11—C6 | −77.5 (4) | C52A—C51—C47—C48 | −29.9 (5) |
C35—C36—C40—C42 | 89.3 (4) | C52A—C51—C47—C46 | 153.0 (4) |
C35—C36—C40—C43 | −151.4 (3) | C54A—C51—C47—C48 | −145.3 (4) |
C35—C36—C40—C41 | −30.7 (4) | C54A—C51—C47—C46 | 37.6 (4) |
C61—C60—C59—C58 | −0.8 (5) | C53A—C51—C47—C48 | 96.6 (5) |
C38—C39—C34—C33 | 179.4 (3) | C53A—C51—C47—C46 | −80.5 (5) |
C66H84O6 | Z = 2 |
Mr = 973.33 | F(000) = 1056 |
Triclinic, P1 | Dx = 1.097 Mg m−3 |
a = 9.5900 (6) Å | Cu Kα radiation, λ = 1.54184 Å |
b = 18.199 (7) Å | Cell parameters from 799 reflections |
c = 18.547 (8) Å | θ = 4.6–66.0° |
α = 114.31 (4)° | µ = 0.53 mm−1 |
β = 91.36 (2)° | T = 100 K |
γ = 91.70 (2)° | Needle, colourless |
V = 2946.5 (19) Å3 | 0.67 × 0.07 × 0.02 mm |
SuperNova, Dual, Cu at zero, Atlas diffractometer | 7289 independent reflections |
Radiation source: micro-focus sealed X-ray tube, SuperNova (Cu) X-ray Source | 3031 reflections with I > 2σ(I) |
Mirror monochromator | Rint = 0.071 |
Detector resolution: 10.4391 pixels mm-1 | θmax = 69.7°, θmin = 4.4° |
ω scans | h = −11→4 |
Absorption correction: multi-scan CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. | k = −21→21 |
Tmin = 0.831, Tmax = 1.000 | l = −20→21 |
8864 measured reflections |
Refinement on F2 | 97 restraints |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.156 | H-atom parameters constrained |
wR(F2) = 0.440 | w = 1/[σ2(Fo2) + (0.2P)2] where P = (Fo2 + 2Fc2)/3 |
S = 1.19 | (Δ/σ)max = 0.001 |
7289 reflections | Δρmax = 0.54 e Å−3 |
694 parameters | Δρmin = −0.40 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. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
O3 | 0.7115 (8) | 0.4728 (5) | 0.6792 (4) | 0.057 (2) | |
H3 | 0.689223 | 0.423810 | 0.652838 | 0.086* | |
O5 | 0.5549 (9) | 0.4606 (5) | 0.8394 (3) | 0.058 (2) | |
H5 | 0.561451 | 0.503068 | 0.832043 | 0.087* | |
O4 | 0.5775 (7) | 0.5819 (5) | 0.7947 (3) | 0.051 (2) | |
H4 | 0.612109 | 0.539571 | 0.762500 | 0.077* | |
O1 | 0.3407 (8) | 0.2862 (5) | 0.6010 (4) | 0.063 (2) | |
H1 | 0.346772 | 0.298539 | 0.649873 | 0.094* | |
O2 | 0.5962 (9) | 0.3313 (6) | 0.5889 (5) | 0.073 (3) | |
H2 | 0.513241 | 0.312782 | 0.580449 | 0.109* | |
O6 | 0.4515 (10) | 0.3193 (5) | 0.7424 (4) | 0.074 (3) | |
H6 | 0.488198 | 0.362975 | 0.775669 | 0.110* | |
C50 | 0.6295 (10) | 0.4715 (7) | 0.9083 (5) | 0.0442 (18) | |
C45 | 0.6410 (12) | 0.5464 (6) | 0.9714 (5) | 0.049 (2) | |
C26 | 1.0245 (12) | 0.5838 (7) | 0.6609 (5) | 0.051 (3) | |
H26 | 1.053128 | 0.637856 | 0.671623 | 0.061* | |
C48 | 0.7695 (12) | 0.4151 (6) | 0.9840 (5) | 0.047 (3) | |
H48 | 0.814866 | 0.370550 | 0.986748 | 0.056* | |
C51 | 0.8668 (10) | 0.5001 (5) | 1.1250 (4) | 0.049 (3) | |
C54 | 1.0106 (10) | 0.4630 (7) | 1.1012 (5) | 0.062 (3) | |
H54A | 0.998388 | 0.411490 | 1.054697 | 0.092* | |
H54B | 1.053429 | 0.454028 | 1.145230 | 0.092* | |
H54C | 1.071176 | 0.500105 | 1.088588 | 0.092* | |
C49 | 0.6940 (10) | 0.4045 (7) | 0.9141 (5) | 0.0442 (18) | |
C47 | 0.7790 (11) | 0.4895 (7) | 1.0492 (4) | 0.048 (3) | |
C55 | 0.6944 (10) | 0.3239 (6) | 0.8408 (5) | 0.047 (3) | |
H55A | 0.703351 | 0.336572 | 0.794034 | 0.057* | |
H55B | 0.780190 | 0.296767 | 0.845130 | 0.057* | |
C35 | 0.8848 (11) | 0.7240 (7) | 0.8589 (5) | 0.047 (3) | |
H35 | 0.952971 | 0.746683 | 0.836792 | 0.057* | |
C24 | 1.0730 (12) | 0.4469 (7) | 0.6132 (4) | 0.051 (3) | |
H24 | 1.136094 | 0.405053 | 0.589506 | 0.061* | |
C34 | 0.7836 (10) | 0.6640 (7) | 0.8065 (5) | 0.043 (3) | |
C56 | 0.5723 (11) | 0.2623 (6) | 0.8227 (5) | 0.043 (2) | |
C27 | 0.8878 (12) | 0.5678 (7) | 0.6797 (5) | 0.049 (3) | |
C39 | 0.6856 (10) | 0.6357 (6) | 0.8425 (5) | 0.044 (3) | |
C23 | 0.9399 (12) | 0.4263 (6) | 0.6315 (5) | 0.048 (3) | |
C36 | 0.8850 (13) | 0.7493 (7) | 0.9409 (6) | 0.066 (4) | |
C60 | 0.3530 (12) | 0.1983 (7) | 0.7468 (5) | 0.056 (3) | |
C37 | 0.7851 (12) | 0.7174 (7) | 0.9749 (5) | 0.052 (3) | |
H37 | 0.786076 | 0.735245 | 1.030833 | 0.062* | |
C1 | 0.3289 (13) | 0.2060 (7) | 0.5618 (5) | 0.058 (3) | |
C2 | 0.2761 (12) | 0.1570 (7) | 0.5986 (5) | 0.051 (3) | |
C46 | 0.7143 (12) | 0.5549 (7) | 1.0411 (5) | 0.051 (3) | |
H46 | 0.720702 | 0.606454 | 1.084429 | 0.061* | |
C33 | 0.7901 (11) | 0.6368 (6) | 0.7173 (5) | 0.045 (3) | |
H33A | 0.695194 | 0.619360 | 0.692920 | 0.054* | |
H33B | 0.822298 | 0.683129 | 0.706143 | 0.054* | |
C28 | 0.8487 (12) | 0.4887 (7) | 0.6632 (5) | 0.047 (3) | |
C53 | 0.7870 (11) | 0.4554 (8) | 1.1678 (6) | 0.069 (4) | |
H53A | 0.772661 | 0.398277 | 1.132031 | 0.103* | |
H53B | 0.696291 | 0.479371 | 1.183352 | 0.103* | |
H53C | 0.841503 | 0.460430 | 1.215079 | 0.103* | |
C12 | 0.6101 (14) | 0.2291 (8) | 0.4543 (6) | 0.066 (4) | |
C29 | 1.2623 (14) | 0.5431 (7) | 0.6069 (5) | 0.059 (3) | |
C59 | 0.3611 (13) | 0.1418 (7) | 0.7803 (5) | 0.054 (3) | |
H59 | 0.290474 | 0.099946 | 0.765610 | 0.065* | |
C44 | 0.5821 (11) | 0.6214 (7) | 0.9654 (5) | 0.050 (3) | |
H44A | 0.492475 | 0.606017 | 0.934265 | 0.060* | |
H44B | 0.563305 | 0.661801 | 1.019155 | 0.060* | |
C25 | 1.1158 (13) | 0.5247 (7) | 0.6282 (4) | 0.051 (2) | |
C17 | 0.6775 (15) | 0.2839 (8) | 0.5252 (5) | 0.063 (4) | |
C57 | 0.5737 (12) | 0.2075 (7) | 0.8556 (5) | 0.054 (3) | |
H57 | 0.646257 | 0.212103 | 0.893206 | 0.065* | |
C5 | 0.3513 (13) | 0.0893 (7) | 0.4390 (5) | 0.058 (3) | |
H5A | 0.379809 | 0.065992 | 0.385861 | 0.070* | |
C13 | 0.6910 (15) | 0.1878 (8) | 0.3920 (6) | 0.068 (4) | |
H13 | 0.645889 | 0.155072 | 0.342451 | 0.081* | |
C22 | 0.8934 (14) | 0.3420 (7) | 0.6187 (5) | 0.060 (3) | |
H22A | 0.828337 | 0.345466 | 0.660559 | 0.072* | |
H22B | 0.976063 | 0.313711 | 0.625424 | 0.072* | |
C38 | 0.6812 (11) | 0.6583 (7) | 0.9269 (5) | 0.052 (3) | |
C61 | 0.4599 (11) | 0.2608 (7) | 0.7717 (5) | 0.055 (3) | |
C30 | 1.3652 (13) | 0.4840 (8) | 0.6129 (8) | 0.070 (3) | |
H30A | 1.378194 | 0.492404 | 0.668343 | 0.104* | |
H30B | 1.454935 | 0.492664 | 0.592758 | 0.104* | |
H30C | 1.329006 | 0.428679 | 0.581369 | 0.104* | |
C16 | 0.8216 (14) | 0.2905 (7) | 0.5380 (5) | 0.062 (4) | |
C3 | 0.2592 (12) | 0.0751 (7) | 0.5538 (5) | 0.057 (3) | |
H3A | 0.226941 | 0.041385 | 0.578302 | 0.069* | |
C4 | 0.2888 (13) | 0.0395 (6) | 0.4716 (5) | 0.060 (3) | |
C63 | 0.6215 (13) | 0.0394 (8) | 0.8524 (8) | 0.078 (4) | |
H63A | 0.620435 | 0.005513 | 0.795372 | 0.118* | |
H63B | 0.632239 | 0.005522 | 0.881588 | 0.118* | |
H63C | 0.699723 | 0.079315 | 0.866692 | 0.118* | |
C58 | 0.4709 (13) | 0.1441 (7) | 0.8356 (5) | 0.064 (4) | |
C14 | 0.8397 (16) | 0.1912 (8) | 0.3976 (5) | 0.068 (4) | |
C7 | 0.2574 (11) | −0.0507 (6) | 0.4190 (5) | 0.069 (4) | |
C40 | 0.9917 (11) | 0.8154 (6) | 0.9943 (5) | 0.064 (4) | |
C52 | 0.8892 (14) | 0.5887 (6) | 1.1829 (6) | 0.074 (4) | |
H52A | 0.953985 | 0.592912 | 1.226149 | 0.112* | |
H52B | 0.799572 | 0.610392 | 1.204455 | 0.112* | |
H52C | 0.928209 | 0.619637 | 1.154967 | 0.112* | |
C6 | 0.3718 (14) | 0.1710 (8) | 0.4826 (5) | 0.071 (4) | |
C15 | 0.8997 (14) | 0.2454 (7) | 0.4729 (6) | 0.063 (3) | |
H15 | 0.998638 | 0.250952 | 0.479040 | 0.076* | |
C21 | 1.0791 (15) | 0.1697 (9) | 0.3405 (7) | 0.083 (4) | |
H21A | 1.095888 | 0.219978 | 0.334030 | 0.124* | |
H21B | 1.131683 | 0.126778 | 0.301656 | 0.124* | |
H21C | 1.109697 | 0.177549 | 0.394074 | 0.124* | |
C41 | 1.1397 (12) | 0.7927 (9) | 0.9637 (7) | 0.083 (5) | |
H41A | 1.157603 | 0.738256 | 0.959252 | 0.125* | |
H41B | 1.208788 | 0.831305 | 1.000901 | 0.125* | |
H41C | 1.146565 | 0.794040 | 0.911654 | 0.125* | |
C62 | 0.4823 (11) | 0.0835 (6) | 0.8737 (5) | 0.063 (4) | |
C18 | 0.9222 (15) | 0.1458 (6) | 0.3275 (5) | 0.074 (4) | |
C65 | 0.3633 (15) | 0.0180 (9) | 0.8434 (6) | 0.082 (5) | |
H65A | 0.356576 | −0.004948 | 0.785445 | 0.123* | |
H65B | 0.274875 | 0.042025 | 0.864603 | 0.123* | |
H65C | 0.382643 | −0.024770 | 0.860995 | 0.123* | |
C31 | 1.3204 (15) | 0.6274 (9) | 0.6698 (8) | 0.092 (5) | |
H31A | 1.271605 | 0.670424 | 0.662191 | 0.138* | |
H31B | 1.420562 | 0.633376 | 0.663128 | 0.138* | |
H31C | 1.305189 | 0.631035 | 0.723178 | 0.138* | |
C32 | 1.2586 (16) | 0.5391 (12) | 0.5230 (6) | 0.100 (6) | |
H32A | 1.225253 | 0.485028 | 0.485591 | 0.150* | |
H32B | 1.352708 | 0.550450 | 0.509687 | 0.150* | |
H32C | 1.195483 | 0.579159 | 0.520001 | 0.150* | |
C64 | 0.4754 (13) | 0.1278 (8) | 0.9654 (5) | 0.069 (4) | |
H64A | 0.496006 | 0.090204 | 0.989397 | 0.103* | |
H64B | 0.381639 | 0.147881 | 0.979259 | 0.103* | |
H64C | 0.544124 | 0.173308 | 0.985297 | 0.103* | |
C66 | 0.2388 (12) | 0.1924 (7) | 0.6864 (5) | 0.057 (3) | |
H66A | 0.204976 | 0.247232 | 0.700168 | 0.068* | |
H66B | 0.159846 | 0.159094 | 0.692054 | 0.068* | |
C11 | 0.4486 (16) | 0.2235 (10) | 0.4442 (7) | 0.090 (5) | |
H11A | 0.422803 | 0.200355 | 0.386976 | 0.108* | |
H11B | 0.413842 | 0.278753 | 0.468015 | 0.108* | |
C43 | 0.9927 (14) | 0.8283 (8) | 1.0824 (5) | 0.072 (4) | |
H43A | 0.898088 | 0.838982 | 1.102006 | 0.107* | |
H43B | 1.055794 | 0.874406 | 1.113857 | 0.107* | |
H43C | 1.024714 | 0.779740 | 1.087000 | 0.107* | |
C42 | 0.9530 (16) | 0.8964 (7) | 0.9913 (8) | 0.088 (5) | |
H42A | 0.952432 | 0.890591 | 0.936381 | 0.132* | |
H42B | 1.021935 | 0.938953 | 1.023234 | 0.132* | |
H42C | 0.860223 | 0.910829 | 1.012498 | 0.132* | |
C20 | 0.8741 (17) | 0.1517 (8) | 0.2500 (6) | 0.092 (5) | |
H20A | 0.776545 | 0.132050 | 0.236851 | 0.137* | |
H20B | 0.932742 | 0.118724 | 0.206907 | 0.137* | |
H20C | 0.882619 | 0.208058 | 0.256972 | 0.137* | |
C19 | 0.9067 (17) | 0.0566 (6) | 0.3135 (7) | 0.088 (5) | |
H19A | 0.969891 | 0.046519 | 0.350370 | 0.132* | |
H19B | 0.930049 | 0.022524 | 0.258959 | 0.132* | |
H19C | 0.810153 | 0.043984 | 0.322131 | 0.132* | |
C9 | 0.362 (3) | −0.0991 (13) | 0.4441 (15) | 0.078 (8) | 0.523 (17) |
H9A | 0.457495 | −0.084270 | 0.435322 | 0.117* | 0.523 (17) |
H9B | 0.343256 | −0.156971 | 0.412519 | 0.117* | 0.523 (17) |
H9C | 0.353052 | −0.086957 | 0.500306 | 0.117* | 0.523 (17) |
C8 | 0.275 (3) | −0.0781 (16) | 0.3295 (6) | 0.085 (7) | 0.523 (17) |
H8A | 0.213526 | −0.048034 | 0.309591 | 0.128* | 0.523 (17) |
H8B | 0.251318 | −0.135934 | 0.301975 | 0.128* | 0.523 (17) |
H8C | 0.372442 | −0.067617 | 0.319936 | 0.128* | 0.523 (17) |
C10 | 0.1071 (16) | −0.0756 (14) | 0.4297 (13) | 0.061 (7) | 0.523 (17) |
H10A | 0.101403 | −0.078239 | 0.481251 | 0.091* | 0.523 (17) |
H10B | 0.081366 | −0.128741 | 0.387542 | 0.091* | 0.523 (17) |
H10C | 0.042984 | −0.035829 | 0.426986 | 0.091* | 0.523 (17) |
C9A | 0.393 (2) | −0.0913 (14) | 0.383 (2) | 0.086 (11) | 0.477 (17) |
H9AA | 0.427703 | −0.069178 | 0.346786 | 0.130* | 0.477 (17) |
H9AB | 0.374428 | −0.149611 | 0.354688 | 0.130* | 0.477 (17) |
H9AC | 0.463501 | −0.080987 | 0.425965 | 0.130* | 0.477 (17) |
C10A | 0.185 (3) | −0.0953 (13) | 0.4635 (10) | 0.074 (10) | 0.477 (17) |
H10D | 0.233642 | −0.080501 | 0.515022 | 0.112* | 0.477 (17) |
H10E | 0.188877 | −0.153688 | 0.432404 | 0.112* | 0.477 (17) |
H10F | 0.087880 | −0.080246 | 0.471314 | 0.112* | 0.477 (17) |
C8A | 0.169 (3) | −0.0657 (17) | 0.3434 (12) | 0.085 (7) | 0.477 (17) |
H8AA | 0.088403 | −0.031074 | 0.357298 | 0.128* | 0.477 (17) |
H8AB | 0.135461 | −0.122443 | 0.318577 | 0.128* | 0.477 (17) |
H8AC | 0.225545 | −0.053281 | 0.306378 | 0.128* | 0.477 (17) |
U11 | U22 | U33 | U12 | U13 | U23 | |
O3 | 0.036 (5) | 0.086 (5) | 0.046 (4) | −0.004 (4) | 0.016 (4) | 0.024 (4) |
O5 | 0.055 (5) | 0.080 (5) | 0.033 (3) | −0.002 (4) | −0.002 (3) | 0.019 (3) |
O4 | 0.026 (4) | 0.089 (5) | 0.037 (3) | 0.004 (4) | 0.004 (3) | 0.025 (3) |
O1 | 0.037 (5) | 0.090 (6) | 0.050 (4) | 0.003 (4) | −0.008 (4) | 0.019 (4) |
O2 | 0.045 (5) | 0.106 (7) | 0.071 (5) | −0.017 (5) | 0.001 (5) | 0.043 (5) |
O6 | 0.074 (7) | 0.083 (6) | 0.056 (4) | −0.015 (5) | −0.016 (4) | 0.022 (4) |
C50 | 0.020 (4) | 0.077 (5) | 0.036 (3) | 0.003 (3) | 0.012 (3) | 0.023 (3) |
C45 | 0.049 (3) | 0.050 (2) | 0.049 (2) | 0.0021 (10) | 0.0025 (10) | 0.0201 (13) |
C26 | 0.054 (7) | 0.059 (6) | 0.041 (5) | −0.007 (5) | −0.012 (5) | 0.023 (4) |
C48 | 0.044 (7) | 0.066 (6) | 0.041 (4) | 0.010 (5) | 0.011 (5) | 0.031 (4) |
C51 | 0.041 (7) | 0.078 (7) | 0.031 (4) | 0.010 (5) | 0.000 (5) | 0.025 (4) |
C54 | 0.047 (8) | 0.085 (8) | 0.042 (5) | −0.010 (7) | −0.004 (5) | 0.017 (5) |
C49 | 0.020 (4) | 0.077 (5) | 0.036 (3) | 0.003 (3) | 0.012 (3) | 0.023 (3) |
C47 | 0.039 (7) | 0.075 (7) | 0.030 (4) | 0.005 (5) | −0.004 (4) | 0.022 (4) |
C55 | 0.019 (5) | 0.078 (7) | 0.034 (4) | −0.007 (5) | 0.009 (4) | 0.013 (4) |
C35 | 0.023 (6) | 0.084 (7) | 0.041 (4) | −0.006 (5) | 0.004 (4) | 0.031 (5) |
C24 | 0.046 (7) | 0.082 (8) | 0.024 (4) | 0.019 (6) | 0.003 (4) | 0.020 (4) |
C34 | 0.022 (6) | 0.079 (7) | 0.038 (4) | 0.000 (5) | 0.009 (4) | 0.035 (4) |
C56 | 0.042 (2) | 0.044 (2) | 0.042 (2) | 0.0019 (10) | 0.0019 (10) | 0.0171 (13) |
C27 | 0.042 (7) | 0.068 (7) | 0.029 (4) | 0.000 (5) | 0.001 (5) | 0.012 (4) |
C39 | 0.013 (5) | 0.070 (6) | 0.036 (4) | 0.007 (5) | 0.010 (4) | 0.006 (4) |
C23 | 0.049 (8) | 0.057 (6) | 0.029 (4) | 0.002 (5) | −0.005 (5) | 0.010 (4) |
C36 | 0.062 (9) | 0.086 (8) | 0.048 (5) | −0.021 (7) | −0.015 (6) | 0.029 (5) |
C60 | 0.035 (7) | 0.085 (7) | 0.037 (4) | −0.012 (6) | 0.007 (5) | 0.015 (4) |
C37 | 0.041 (7) | 0.076 (7) | 0.034 (4) | 0.003 (6) | 0.005 (5) | 0.017 (4) |
C1 | 0.060 (8) | 0.076 (7) | 0.032 (4) | −0.010 (6) | −0.012 (5) | 0.017 (4) |
C2 | 0.049 (7) | 0.075 (7) | 0.031 (4) | −0.009 (6) | −0.014 (5) | 0.024 (4) |
C46 | 0.046 (7) | 0.072 (7) | 0.027 (4) | −0.004 (6) | 0.014 (5) | 0.012 (4) |
C33 | 0.044 (7) | 0.066 (6) | 0.034 (4) | −0.010 (5) | −0.003 (4) | 0.030 (4) |
C28 | 0.033 (7) | 0.082 (8) | 0.026 (4) | 0.002 (6) | 0.009 (5) | 0.022 (4) |
C53 | 0.037 (7) | 0.139 (11) | 0.045 (5) | 0.011 (7) | −0.002 (5) | 0.053 (6) |
C12 | 0.055 (9) | 0.077 (8) | 0.054 (6) | −0.016 (7) | −0.014 (6) | 0.018 (5) |
C29 | 0.059 (3) | 0.059 (3) | 0.058 (3) | 0.0031 (10) | 0.0025 (10) | 0.0244 (14) |
C59 | 0.050 (8) | 0.064 (6) | 0.036 (4) | −0.007 (6) | 0.010 (5) | 0.008 (4) |
C44 | 0.026 (6) | 0.074 (6) | 0.043 (4) | 0.011 (5) | 0.015 (5) | 0.015 (4) |
C25 | 0.061 (6) | 0.074 (6) | 0.024 (4) | −0.003 (5) | −0.006 (4) | 0.027 (4) |
C17 | 0.076 (10) | 0.088 (8) | 0.037 (5) | 0.005 (7) | −0.006 (6) | 0.039 (5) |
C57 | 0.045 (7) | 0.079 (7) | 0.038 (4) | −0.016 (6) | −0.006 (5) | 0.027 (4) |
C5 | 0.047 (8) | 0.085 (8) | 0.037 (4) | 0.005 (6) | 0.009 (5) | 0.019 (5) |
C13 | 0.057 (9) | 0.098 (9) | 0.034 (5) | −0.024 (8) | 0.006 (6) | 0.014 (5) |
C22 | 0.065 (9) | 0.075 (7) | 0.037 (4) | −0.007 (7) | −0.004 (5) | 0.021 (5) |
C38 | 0.036 (7) | 0.066 (6) | 0.046 (5) | 0.003 (5) | −0.008 (5) | 0.015 (4) |
C61 | 0.031 (6) | 0.084 (8) | 0.035 (4) | −0.005 (6) | 0.000 (5) | 0.010 (5) |
C30 | 0.032 (7) | 0.083 (8) | 0.108 (9) | 0.009 (6) | 0.014 (7) | 0.053 (7) |
C16 | 0.074 (10) | 0.073 (7) | 0.027 (4) | −0.010 (7) | −0.010 (6) | 0.011 (4) |
C3 | 0.045 (7) | 0.089 (8) | 0.045 (5) | −0.002 (6) | −0.002 (5) | 0.034 (5) |
C4 | 0.047 (8) | 0.087 (7) | 0.041 (5) | 0.007 (6) | 0.006 (5) | 0.022 (5) |
C63 | 0.063 (10) | 0.074 (8) | 0.082 (8) | −0.002 (7) | 0.011 (8) | 0.015 (6) |
C58 | 0.055 (9) | 0.097 (9) | 0.031 (4) | −0.013 (7) | 0.009 (5) | 0.019 (5) |
C14 | 0.072 (11) | 0.084 (8) | 0.036 (5) | −0.014 (8) | 0.014 (6) | 0.014 (5) |
C7 | 0.039 (7) | 0.099 (8) | 0.055 (6) | 0.010 (7) | 0.001 (6) | 0.017 (6) |
C40 | 0.049 (8) | 0.071 (7) | 0.045 (5) | 0.004 (6) | −0.003 (6) | −0.003 (5) |
C52 | 0.069 (9) | 0.082 (8) | 0.060 (6) | 0.011 (7) | −0.021 (6) | 0.019 (6) |
C6 | 0.064 (9) | 0.106 (10) | 0.037 (4) | −0.028 (8) | −0.018 (5) | 0.027 (5) |
C15 | 0.064 (9) | 0.065 (7) | 0.046 (5) | −0.001 (6) | −0.002 (6) | 0.008 (5) |
C21 | 0.067 (9) | 0.086 (9) | 0.071 (7) | −0.009 (8) | −0.005 (7) | 0.010 (6) |
C41 | 0.057 (10) | 0.119 (12) | 0.061 (6) | −0.009 (9) | 0.018 (7) | 0.023 (7) |
C62 | 0.039 (7) | 0.102 (9) | 0.040 (5) | −0.012 (7) | 0.004 (5) | 0.022 (5) |
C18 | 0.082 (10) | 0.071 (7) | 0.044 (5) | −0.021 (8) | 0.015 (6) | 0.000 (5) |
C65 | 0.079 (11) | 0.098 (10) | 0.060 (6) | −0.035 (9) | −0.002 (7) | 0.026 (6) |
C31 | 0.052 (9) | 0.107 (10) | 0.098 (9) | −0.020 (9) | 0.019 (8) | 0.023 (7) |
C32 | 0.068 (10) | 0.195 (14) | 0.076 (7) | −0.023 (10) | −0.001 (7) | 0.098 (8) |
C64 | 0.050 (8) | 0.113 (10) | 0.042 (5) | 0.010 (7) | 0.005 (5) | 0.030 (6) |
C66 | 0.047 (7) | 0.063 (6) | 0.046 (5) | 0.004 (6) | −0.003 (5) | 0.008 (4) |
C11 | 0.080 (11) | 0.129 (13) | 0.063 (6) | −0.039 (10) | −0.029 (7) | 0.045 (7) |
C43 | 0.053 (9) | 0.093 (9) | 0.048 (5) | −0.013 (7) | 0.016 (6) | 0.009 (5) |
C42 | 0.089 (12) | 0.085 (9) | 0.087 (8) | −0.019 (9) | −0.003 (8) | 0.033 (7) |
C20 | 0.122 (15) | 0.084 (9) | 0.045 (5) | −0.002 (10) | 0.002 (7) | 0.003 (6) |
C19 | 0.081 (12) | 0.087 (9) | 0.073 (7) | −0.011 (9) | 0.000 (8) | 0.010 (7) |
C9 | 0.038 (13) | 0.094 (14) | 0.079 (13) | 0.022 (11) | 0.002 (12) | 0.012 (11) |
C8 | 0.069 (15) | 0.077 (11) | 0.063 (9) | 0.017 (13) | −0.016 (12) | −0.018 (8) |
C10 | 0.032 (13) | 0.063 (13) | 0.057 (12) | 0.009 (11) | 0.011 (12) | −0.007 (10) |
C9A | 0.09 (3) | 0.049 (14) | 0.10 (2) | 0.015 (17) | 0.03 (2) | 0.008 (14) |
C10A | 0.07 (2) | 0.071 (17) | 0.042 (11) | −0.017 (17) | 0.010 (14) | −0.022 (11) |
C8A | 0.069 (15) | 0.077 (11) | 0.063 (9) | 0.017 (13) | −0.016 (12) | −0.018 (8) |
O3—H3 | 0.8400 | C22—H22B | 0.9900 |
O3—C28 | 1.404 (12) | C22—C16 | 1.533 (11) |
O5—H5 | 0.8400 | C30—H30A | 0.9800 |
O5—C50 | 1.386 (11) | C30—H30B | 0.9800 |
O4—H4 | 0.8400 | C30—H30C | 0.9800 |
O4—C39 | 1.415 (11) | C16—C15 | 1.400 (16) |
O1—H1 | 0.8400 | C3—H3A | 0.9500 |
O1—C1 | 1.337 (14) | C3—C4 | 1.430 (13) |
O2—H2 | 0.8400 | C4—C7 | 1.540 (5) |
O2—C17 | 1.412 (15) | C63—H63A | 0.9800 |
O6—H6 | 0.8400 | C63—H63B | 0.9800 |
O6—C61 | 1.383 (15) | C63—H63C | 0.9800 |
C50—C45 | 1.383 (14) | C63—C62 | 1.552 (9) |
C50—C49 | 1.425 (16) | C58—C62 | 1.540 (9) |
C45—C46 | 1.404 (14) | C14—C15 | 1.431 (13) |
C45—C44 | 1.536 (16) | C14—C18 | 1.484 (17) |
C26—H26 | 0.9500 | C7—C9 | 1.541 (5) |
C26—C27 | 1.417 (15) | C7—C8 | 1.540 (5) |
C26—C25 | 1.355 (16) | C7—C10 | 1.540 (5) |
C48—H48 | 0.9500 | C7—C9A | 1.540 (5) |
C48—C49 | 1.408 (12) | C7—C10A | 1.537 (5) |
C48—C47 | 1.394 (14) | C7—C8A | 1.542 (5) |
C51—C54 | 1.546 (9) | C40—C41 | 1.544 (9) |
C51—C47 | 1.561 (7) | C40—C43 | 1.553 (9) |
C51—C53 | 1.548 (9) | C40—C42 | 1.553 (9) |
C51—C52 | 1.530 (9) | C52—H52A | 0.9800 |
C54—H54A | 0.9800 | C52—H52B | 0.9800 |
C54—H54B | 0.9800 | C52—H52C | 0.9800 |
C54—H54C | 0.9800 | C6—C11 | 1.583 (17) |
C49—C55 | 1.537 (13) | C15—H15 | 0.9500 |
C47—C46 | 1.420 (17) | C21—H21A | 0.9800 |
C55—H55A | 0.9900 | C21—H21B | 0.9800 |
C55—H55B | 0.9900 | C21—H21C | 0.9800 |
C55—C56 | 1.527 (13) | C21—C18 | 1.539 (18) |
C35—H35 | 0.9500 | C41—H41A | 0.9800 |
C35—C34 | 1.448 (13) | C41—H41B | 0.9800 |
C35—C36 | 1.396 (13) | C41—H41C | 0.9800 |
C24—H24 | 0.9500 | C62—C65 | 1.542 (9) |
C24—C23 | 1.407 (15) | C62—C64 | 1.558 (8) |
C24—C25 | 1.374 (15) | C18—C20 | 1.547 (9) |
C34—C39 | 1.369 (13) | C18—C19 | 1.535 (9) |
C34—C33 | 1.523 (10) | C65—H65A | 0.9800 |
C56—C57 | 1.367 (14) | C65—H65B | 0.9800 |
C56—C61 | 1.410 (14) | C65—H65C | 0.9800 |
C27—C33 | 1.523 (15) | C31—H31A | 0.9800 |
C27—C28 | 1.381 (16) | C31—H31B | 0.9800 |
C39—C38 | 1.447 (12) | C31—H31C | 0.9800 |
C23—C28 | 1.389 (16) | C32—H32A | 0.9800 |
C23—C22 | 1.506 (15) | C32—H32B | 0.9800 |
C36—C37 | 1.397 (14) | C32—H32C | 0.9800 |
C36—C40 | 1.540 (8) | C64—H64A | 0.9800 |
C60—C59 | 1.405 (17) | C64—H64B | 0.9800 |
C60—C61 | 1.426 (14) | C64—H64C | 0.9800 |
C60—C66 | 1.518 (15) | C66—H66A | 0.9900 |
C37—H37 | 0.9500 | C66—H66B | 0.9900 |
C37—C38 | 1.431 (13) | C11—H11A | 0.9900 |
C1—C2 | 1.416 (14) | C11—H11B | 0.9900 |
C1—C6 | 1.416 (14) | C43—H43A | 0.9800 |
C2—C3 | 1.378 (16) | C43—H43B | 0.9800 |
C2—C66 | 1.540 (12) | C43—H43C | 0.9800 |
C46—H46 | 0.9500 | C42—H42A | 0.9800 |
C33—H33A | 0.9900 | C42—H42B | 0.9800 |
C33—H33B | 0.9900 | C42—H42C | 0.9800 |
C53—H53A | 0.9800 | C20—H20A | 0.9800 |
C53—H53B | 0.9800 | C20—H20B | 0.9800 |
C53—H53C | 0.9800 | C20—H20C | 0.9800 |
C12—C17 | 1.409 (14) | C19—H19A | 0.9800 |
C12—C13 | 1.365 (17) | C19—H19B | 0.9800 |
C12—C11 | 1.551 (19) | C19—H19C | 0.9800 |
C29—C25 | 1.532 (16) | C9—H9A | 0.9800 |
C29—C30 | 1.516 (18) | C9—H9B | 0.9800 |
C29—C31 | 1.572 (16) | C9—H9C | 0.9800 |
C29—C32 | 1.527 (8) | C8—H8A | 0.9800 |
C59—H59 | 0.9500 | C8—H8B | 0.9800 |
C59—C58 | 1.441 (16) | C8—H8C | 0.9800 |
C44—H44A | 0.9900 | C10—H10A | 0.9800 |
C44—H44B | 0.9900 | C10—H10B | 0.9800 |
C44—C38 | 1.503 (15) | C10—H10C | 0.9800 |
C17—C16 | 1.389 (18) | C9A—H9AA | 0.9800 |
C57—H57 | 0.9500 | C9A—H9AB | 0.9800 |
C57—C58 | 1.416 (14) | C9A—H9AC | 0.9800 |
C5—H5A | 0.9500 | C10A—H10D | 0.9800 |
C5—C4 | 1.408 (15) | C10A—H10E | 0.9800 |
C5—C6 | 1.374 (17) | C10A—H10F | 0.9800 |
C13—H13 | 0.9500 | C8A—H8AA | 0.9800 |
C13—C14 | 1.424 (19) | C8A—H8AB | 0.9800 |
C22—H22A | 0.9900 | C8A—H8AC | 0.9800 |
C28—O3—H3 | 109.5 | C62—C63—H63A | 109.5 |
C50—O5—H5 | 109.5 | C62—C63—H63B | 109.5 |
C39—O4—H4 | 109.5 | C62—C63—H63C | 109.5 |
C1—O1—H1 | 109.5 | C59—C58—C62 | 124.7 (9) |
C17—O2—H2 | 109.5 | C57—C58—C59 | 116.2 (9) |
C61—O6—H6 | 109.5 | C57—C58—C62 | 119.1 (9) |
O5—C50—C49 | 119.5 (9) | C13—C14—C15 | 114.9 (12) |
C45—C50—O5 | 120.8 (10) | C13—C14—C18 | 121.0 (10) |
C45—C50—C49 | 119.8 (8) | C15—C14—C18 | 124.0 (12) |
C50—C45—C46 | 119.3 (11) | C4—C7—C9 | 107.6 (12) |
C50—C45—C44 | 121.4 (9) | C4—C7—C9A | 109.8 (12) |
C46—C45—C44 | 119.3 (9) | C4—C7—C8A | 113.4 (13) |
C27—C26—H26 | 118.9 | C8—C7—C4 | 116.6 (12) |
C25—C26—H26 | 118.9 | C8—C7—C9 | 104.9 (17) |
C25—C26—C27 | 122.2 (10) | C8—C7—C10 | 107.1 (15) |
C49—C48—H48 | 119.3 | C10—C7—C4 | 110.5 (11) |
C47—C48—H48 | 119.3 | C10—C7—C9 | 110.0 (17) |
C47—C48—C49 | 121.4 (10) | C9A—C7—C8A | 101.1 (18) |
C54—C51—C47 | 109.5 (7) | C10A—C7—C4 | 112.8 (11) |
C54—C51—C53 | 109.6 (9) | C10A—C7—C9A | 110.6 (19) |
C53—C51—C47 | 108.2 (7) | C10A—C7—C8A | 108.5 (18) |
C52—C51—C54 | 109.0 (9) | C36—C40—C41 | 109.3 (9) |
C52—C51—C47 | 112.4 (8) | C36—C40—C43 | 113.6 (9) |
C52—C51—C53 | 108.1 (9) | C36—C40—C42 | 108.1 (10) |
C51—C54—H54A | 109.5 | C41—C40—C43 | 108.0 (9) |
C51—C54—H54B | 109.5 | C41—C40—C42 | 110.5 (11) |
C51—C54—H54C | 109.5 | C42—C40—C43 | 107.3 (9) |
H54A—C54—H54B | 109.5 | C51—C52—H52A | 109.5 |
H54A—C54—H54C | 109.5 | C51—C52—H52B | 109.5 |
H54B—C54—H54C | 109.5 | C51—C52—H52C | 109.5 |
C50—C49—C55 | 119.4 (8) | H52A—C52—H52B | 109.5 |
C48—C49—C50 | 119.8 (9) | H52A—C52—H52C | 109.5 |
C48—C49—C55 | 120.5 (10) | H52B—C52—H52C | 109.5 |
C48—C47—C51 | 120.3 (9) | C1—C6—C11 | 121.3 (11) |
C48—C47—C46 | 117.2 (7) | C5—C6—C1 | 119.5 (11) |
C46—C47—C51 | 122.3 (8) | C5—C6—C11 | 119.1 (10) |
C49—C55—H55A | 107.3 | C16—C15—C14 | 123.9 (12) |
C49—C55—H55B | 107.3 | C16—C15—H15 | 118.0 |
H55A—C55—H55B | 106.9 | C14—C15—H15 | 118.0 |
C56—C55—C49 | 120.1 (8) | H21A—C21—H21B | 109.5 |
C56—C55—H55A | 107.3 | H21A—C21—H21C | 109.5 |
C56—C55—H55B | 107.3 | H21B—C21—H21C | 109.5 |
C34—C35—H35 | 119.1 | C18—C21—H21A | 109.5 |
C36—C35—H35 | 119.1 | C18—C21—H21B | 109.5 |
C36—C35—C34 | 121.9 (9) | C18—C21—H21C | 109.5 |
C23—C24—H24 | 118.6 | C40—C41—H41A | 109.5 |
C25—C24—H24 | 118.6 | C40—C41—H41B | 109.5 |
C25—C24—C23 | 122.9 (11) | C40—C41—H41C | 109.5 |
C35—C34—C33 | 119.8 (8) | H41A—C41—H41B | 109.5 |
C39—C34—C35 | 116.0 (8) | H41A—C41—H41C | 109.5 |
C39—C34—C33 | 124.2 (8) | H41B—C41—H41C | 109.5 |
C57—C56—C55 | 119.4 (9) | C63—C62—C64 | 109.4 (9) |
C57—C56—C61 | 120.0 (9) | C58—C62—C63 | 110.3 (10) |
C61—C56—C55 | 120.7 (9) | C58—C62—C65 | 111.5 (9) |
C26—C27—C33 | 119.9 (10) | C58—C62—C64 | 110.3 (8) |
C28—C27—C26 | 117.7 (11) | C65—C62—C63 | 107.0 (10) |
C28—C27—C33 | 122.4 (10) | C65—C62—C64 | 108.2 (8) |
O4—C39—C38 | 116.6 (9) | C14—C18—C21 | 113.3 (9) |
C34—C39—O4 | 118.4 (7) | C14—C18—C20 | 115.3 (12) |
C34—C39—C38 | 125.0 (9) | C14—C18—C19 | 106.3 (10) |
C24—C23—C22 | 123.6 (11) | C21—C18—C20 | 106.9 (11) |
C28—C23—C24 | 116.8 (10) | C19—C18—C21 | 107.3 (13) |
C28—C23—C22 | 119.6 (11) | C19—C18—C20 | 107.4 (9) |
C35—C36—C37 | 120.2 (8) | C62—C65—H65A | 109.5 |
C35—C36—C40 | 119.9 (9) | C62—C65—H65B | 109.5 |
C37—C36—C40 | 119.9 (9) | C62—C65—H65C | 109.5 |
C59—C60—C61 | 116.3 (10) | H65A—C65—H65B | 109.5 |
C59—C60—C66 | 122.0 (10) | H65A—C65—H65C | 109.5 |
C61—C60—C66 | 121.7 (11) | H65B—C65—H65C | 109.5 |
C36—C37—H37 | 119.5 | C29—C31—H31A | 109.5 |
C36—C37—C38 | 121.0 (8) | C29—C31—H31B | 109.5 |
C38—C37—H37 | 119.5 | C29—C31—H31C | 109.5 |
O1—C1—C2 | 121.0 (9) | H31A—C31—H31B | 109.5 |
O1—C1—C6 | 118.3 (10) | H31A—C31—H31C | 109.5 |
C2—C1—C6 | 120.8 (11) | H31B—C31—H31C | 109.5 |
C1—C2—C66 | 122.2 (10) | C29—C32—H32A | 109.5 |
C3—C2—C1 | 118.3 (9) | C29—C32—H32B | 109.5 |
C3—C2—C66 | 119.5 (9) | C29—C32—H32C | 109.5 |
C45—C46—C47 | 122.5 (9) | H32A—C32—H32B | 109.5 |
C45—C46—H46 | 118.8 | H32A—C32—H32C | 109.5 |
C47—C46—H46 | 118.8 | H32B—C32—H32C | 109.5 |
C34—C33—H33A | 109.1 | C62—C64—H64A | 109.5 |
C34—C33—H33B | 109.1 | C62—C64—H64B | 109.5 |
C27—C33—C34 | 112.6 (8) | C62—C64—H64C | 109.5 |
C27—C33—H33A | 109.1 | H64A—C64—H64B | 109.5 |
C27—C33—H33B | 109.1 | H64A—C64—H64C | 109.5 |
H33A—C33—H33B | 107.8 | H64B—C64—H64C | 109.5 |
C27—C28—O3 | 117.3 (11) | C60—C66—C2 | 117.6 (10) |
C27—C28—C23 | 122.1 (11) | C60—C66—H66A | 107.9 |
C23—C28—O3 | 120.5 (10) | C60—C66—H66B | 107.9 |
C51—C53—H53A | 109.5 | C2—C66—H66A | 107.9 |
C51—C53—H53B | 109.5 | C2—C66—H66B | 107.9 |
C51—C53—H53C | 109.5 | H66A—C66—H66B | 107.2 |
H53A—C53—H53B | 109.5 | C12—C11—C6 | 115.1 (12) |
H53A—C53—H53C | 109.5 | C12—C11—H11A | 108.5 |
H53B—C53—H53C | 109.5 | C12—C11—H11B | 108.5 |
C17—C12—C11 | 120.8 (13) | C6—C11—H11A | 108.5 |
C13—C12—C17 | 117.9 (12) | C6—C11—H11B | 108.5 |
C13—C12—C11 | 120.9 (10) | H11A—C11—H11B | 107.5 |
C25—C29—C31 | 109.9 (10) | C40—C43—H43A | 109.5 |
C30—C29—C25 | 111.0 (9) | C40—C43—H43B | 109.5 |
C30—C29—C31 | 104.1 (11) | C40—C43—H43C | 109.5 |
C30—C29—C32 | 109.6 (12) | H43A—C43—H43B | 109.5 |
C32—C29—C25 | 109.9 (9) | H43A—C43—H43C | 109.5 |
C32—C29—C31 | 112.1 (11) | H43B—C43—H43C | 109.5 |
C60—C59—H59 | 118.3 | C40—C42—H42A | 109.5 |
C60—C59—C58 | 123.4 (9) | C40—C42—H42B | 109.5 |
C58—C59—H59 | 118.3 | C40—C42—H42C | 109.5 |
C45—C44—H44A | 109.3 | H42A—C42—H42B | 109.5 |
C45—C44—H44B | 109.3 | H42A—C42—H42C | 109.5 |
H44A—C44—H44B | 107.9 | H42B—C42—H42C | 109.5 |
C38—C44—C45 | 111.8 (9) | C18—C20—H20A | 109.5 |
C38—C44—H44A | 109.3 | C18—C20—H20B | 109.5 |
C38—C44—H44B | 109.3 | C18—C20—H20C | 109.5 |
C26—C25—C24 | 118.2 (11) | H20A—C20—H20B | 109.5 |
C26—C25—C29 | 121.4 (10) | H20A—C20—H20C | 109.5 |
C24—C25—C29 | 120.3 (11) | H20B—C20—H20C | 109.5 |
O2—C17—C12 | 119.2 (12) | C18—C19—H19A | 109.5 |
C16—C17—O2 | 117.4 (9) | C18—C19—H19B | 109.5 |
C16—C17—C12 | 123.2 (13) | C18—C19—H19C | 109.5 |
C56—C57—H57 | 118.8 | H19A—C19—H19B | 109.5 |
C56—C57—C58 | 122.3 (9) | H19A—C19—H19C | 109.5 |
C58—C57—H57 | 118.8 | H19B—C19—H19C | 109.5 |
C4—C5—H5A | 119.4 | C7—C9—H9A | 109.5 |
C6—C5—H5A | 119.4 | C7—C9—H9B | 109.5 |
C6—C5—C4 | 121.3 (9) | C7—C9—H9C | 109.5 |
C12—C13—H13 | 118.3 | H9A—C9—H9B | 109.5 |
C12—C13—C14 | 123.4 (9) | H9A—C9—H9C | 109.5 |
C14—C13—H13 | 118.3 | H9B—C9—H9C | 109.5 |
C23—C22—H22A | 108.4 | C7—C8—H8A | 109.5 |
C23—C22—H22B | 108.4 | C7—C8—H8B | 109.5 |
C23—C22—C16 | 115.6 (9) | C7—C8—H8C | 109.5 |
H22A—C22—H22B | 107.4 | H8A—C8—H8B | 109.5 |
C16—C22—H22A | 108.4 | H8A—C8—H8C | 109.5 |
C16—C22—H22B | 108.4 | H8B—C8—H8C | 109.5 |
C39—C38—C44 | 124.8 (9) | C7—C10—H10A | 109.5 |
C37—C38—C39 | 115.9 (10) | C7—C10—H10B | 109.5 |
C37—C38—C44 | 119.2 (8) | C7—C10—H10C | 109.5 |
O6—C61—C56 | 120.8 (9) | H10A—C10—H10B | 109.5 |
O6—C61—C60 | 117.6 (9) | H10A—C10—H10C | 109.5 |
C56—C61—C60 | 121.5 (11) | H10B—C10—H10C | 109.5 |
C29—C30—H30A | 109.5 | C7—C9A—H9AA | 109.5 |
C29—C30—H30B | 109.5 | C7—C9A—H9AB | 109.5 |
C29—C30—H30C | 109.5 | C7—C9A—H9AC | 109.5 |
H30A—C30—H30B | 109.5 | H9AA—C9A—H9AB | 109.5 |
H30A—C30—H30C | 109.5 | H9AA—C9A—H9AC | 109.5 |
H30B—C30—H30C | 109.5 | H9AB—C9A—H9AC | 109.5 |
C17—C16—C22 | 123.0 (11) | C7—C10A—H10D | 109.5 |
C17—C16—C15 | 116.1 (9) | C7—C10A—H10E | 109.5 |
C15—C16—C22 | 120.8 (12) | C7—C10A—H10F | 109.5 |
C2—C3—H3A | 119.1 | H10D—C10A—H10E | 109.5 |
C2—C3—C4 | 121.8 (10) | H10D—C10A—H10F | 109.5 |
C4—C3—H3A | 119.1 | H10E—C10A—H10F | 109.5 |
C5—C4—C3 | 117.9 (9) | C7—C8A—H8AA | 109.5 |
C5—C4—C7 | 119.7 (9) | C7—C8A—H8AB | 109.5 |
C3—C4—C7 | 122.4 (10) | C7—C8A—H8AC | 109.5 |
H63A—C63—H63B | 109.5 | H8AA—C8A—H8AB | 109.5 |
H63A—C63—H63C | 109.5 | H8AA—C8A—H8AC | 109.5 |
H63B—C63—H63C | 109.5 | H8AB—C8A—H8AC | 109.5 |
O5—C50—C45—C46 | 178.3 (9) | C33—C27—C28—C23 | −177.6 (8) |
O5—C50—C45—C44 | −4.9 (16) | C28—C27—C33—C34 | 79.6 (11) |
O5—C50—C49—C48 | −179.7 (9) | C28—C23—C22—C16 | 89.4 (13) |
O5—C50—C49—C55 | 7.1 (14) | C53—C51—C47—C48 | −72.4 (12) |
O4—C39—C38—C37 | −175.5 (10) | C53—C51—C47—C46 | 112.1 (11) |
O4—C39—C38—C44 | 7.9 (16) | C12—C17—C16—C22 | −171.6 (11) |
O1—C1—C2—C3 | 176.5 (11) | C12—C17—C16—C15 | 6.7 (18) |
O1—C1—C2—C66 | −4.1 (17) | C12—C13—C14—C15 | −3 (2) |
O1—C1—C6—C5 | −175.2 (12) | C12—C13—C14—C18 | −179.2 (12) |
O1—C1—C6—C11 | 7.3 (18) | C59—C60—C61—O6 | −177.3 (10) |
O2—C17—C16—C22 | 4.2 (18) | C59—C60—C61—C56 | 4.1 (16) |
O2—C17—C16—C15 | −177.5 (10) | C59—C60—C66—C2 | −100.8 (13) |
C50—C45—C46—C47 | 0.8 (17) | C59—C58—C62—C63 | 120.4 (12) |
C50—C45—C44—C38 | −82.9 (12) | C59—C58—C62—C65 | 1.6 (16) |
C50—C49—C55—C56 | −87.8 (12) | C59—C58—C62—C64 | −118.6 (11) |
C45—C50—C49—C48 | −0.2 (15) | C44—C45—C46—C47 | −176.0 (10) |
C45—C50—C49—C55 | −173.4 (9) | C25—C26—C27—C33 | 179.3 (8) |
C45—C44—C38—C39 | 88.3 (12) | C25—C26—C27—C28 | −0.3 (12) |
C45—C44—C38—C37 | −88.3 (12) | C25—C24—C23—C28 | 2.5 (11) |
C26—C27—C33—C34 | −100.0 (9) | C25—C24—C23—C22 | −177.3 (8) |
C26—C27—C28—O3 | −177.7 (7) | C17—C12—C13—C14 | 7 (2) |
C26—C27—C28—C23 | 2.0 (12) | C17—C12—C11—C6 | −81.2 (17) |
C48—C49—C55—C56 | 99.1 (12) | C17—C16—C15—C14 | −3.4 (19) |
C48—C47—C46—C45 | 1.1 (16) | C57—C56—C61—O6 | 175.2 (10) |
C51—C47—C46—C45 | 176.7 (9) | C57—C56—C61—C60 | −6.2 (17) |
C54—C51—C47—C48 | 47.0 (12) | C57—C58—C62—C63 | −60.0 (12) |
C54—C51—C47—C46 | −128.5 (11) | C57—C58—C62—C65 | −178.8 (11) |
C49—C50—C45—C46 | −1.2 (15) | C57—C58—C62—C64 | 61.0 (13) |
C49—C50—C45—C44 | 175.5 (9) | C5—C4—C7—C9 | 107.8 (17) |
C49—C48—C47—C51 | −178.3 (9) | C5—C4—C7—C8 | −10 (2) |
C49—C48—C47—C46 | −2.5 (15) | C5—C4—C7—C10 | −132.1 (16) |
C49—C55—C56—C57 | −87.4 (13) | C5—C4—C7—C9A | 58 (2) |
C49—C55—C56—C61 | 93.6 (12) | C5—C4—C7—C10A | −178.3 (17) |
C47—C48—C49—C50 | 2.1 (15) | C5—C4—C7—C8A | −54 (2) |
C47—C48—C49—C55 | 175.2 (9) | C5—C6—C11—C12 | −87.3 (14) |
C55—C56—C57—C58 | −173.9 (10) | C13—C12—C17—O2 | 175.9 (11) |
C55—C56—C61—O6 | −5.8 (16) | C13—C12—C17—C16 | −8.3 (19) |
C55—C56—C61—C60 | 172.7 (9) | C13—C12—C11—C6 | 106.2 (14) |
C35—C34—C39—O4 | 175.1 (10) | C13—C14—C15—C16 | 1.8 (19) |
C35—C34—C39—C38 | −3.2 (17) | C13—C14—C18—C21 | 168.7 (13) |
C35—C34—C33—C27 | 86.8 (12) | C13—C14—C18—C20 | 45.1 (17) |
C35—C36—C37—C38 | 0 (2) | C13—C14—C18—C19 | −73.7 (16) |
C35—C36—C40—C41 | −51.1 (16) | C22—C23—C28—O3 | −3.5 (12) |
C35—C36—C40—C43 | −171.8 (12) | C22—C23—C28—C27 | 176.8 (8) |
C35—C36—C40—C42 | 69.2 (16) | C22—C16—C15—C14 | 174.9 (11) |
C24—C23—C28—O3 | 176.7 (7) | C61—C56—C57—C58 | 5.1 (17) |
C24—C23—C28—C27 | −3.0 (12) | C61—C60—C59—C58 | −1.1 (17) |
C24—C23—C22—C16 | −90.8 (13) | C61—C60—C66—C2 | 77.9 (15) |
C34—C35—C36—C37 | −1 (2) | C30—C29—C25—C26 | 150.3 (9) |
C34—C35—C36—C40 | −177.9 (11) | C30—C29—C25—C24 | −30.7 (11) |
C34—C39—C38—C37 | 2.8 (17) | C3—C2—C66—C60 | 89.7 (13) |
C34—C39—C38—C44 | −173.8 (11) | C3—C4—C7—C9 | −71.0 (18) |
C56—C57—C58—C59 | −2.0 (17) | C3—C4—C7—C8 | 171.6 (16) |
C56—C57—C58—C62 | 178.4 (10) | C3—C4—C7—C10 | 49.1 (18) |
C27—C26—C25—C24 | −0.1 (12) | C3—C4—C7—C9A | −120.9 (19) |
C27—C26—C25—C29 | 178.9 (7) | C3—C4—C7—C10A | 3 (2) |
C39—C34—C33—C27 | −93.6 (13) | C3—C4—C7—C8A | 126.8 (18) |
C23—C24—C25—C26 | −1.0 (12) | C4—C5—C6—C1 | −0.2 (19) |
C23—C24—C25—C29 | 180.0 (7) | C4—C5—C6—C11 | 177.3 (12) |
C23—C22—C16—C17 | −94.6 (15) | C40—C36—C37—C38 | 177.5 (12) |
C23—C22—C16—C15 | 87.2 (16) | C52—C51—C47—C48 | 168.3 (10) |
C36—C35—C34—C39 | 2.0 (18) | C52—C51—C47—C46 | −7.2 (15) |
C36—C35—C34—C33 | −178.4 (12) | C6—C1—C2—C3 | −4.1 (17) |
C36—C37—C38—C39 | −1.1 (18) | C6—C1—C2—C66 | 175.3 (11) |
C36—C37—C38—C44 | 175.7 (12) | C6—C5—C4—C3 | −5.8 (18) |
C60—C59—C58—C57 | 0.0 (17) | C6—C5—C4—C7 | 175.4 (12) |
C60—C59—C58—C62 | 179.6 (10) | C15—C14—C18—C21 | −6.7 (18) |
C37—C36—C40—C41 | 131.6 (13) | C15—C14—C18—C20 | −130.2 (14) |
C37—C36—C40—C43 | 10.9 (18) | C15—C14—C18—C19 | 110.9 (14) |
C37—C36—C40—C42 | −108.1 (14) | C18—C14—C15—C16 | 177.4 (12) |
C1—C2—C3—C4 | −2.2 (17) | C31—C29—C25—C26 | 35.6 (13) |
C1—C2—C66—C60 | −89.7 (14) | C31—C29—C25—C24 | −145.4 (10) |
C1—C6—C11—C12 | 90.2 (17) | C32—C29—C25—C26 | −88.2 (13) |
C2—C1—C6—C5 | 5.4 (18) | C32—C29—C25—C24 | 90.7 (13) |
C2—C1—C6—C11 | −172.1 (12) | C66—C60—C59—C58 | 177.7 (10) |
C2—C3—C4—C5 | 7.1 (18) | C66—C60—C61—O6 | 4.0 (16) |
C2—C3—C4—C7 | −174.1 (11) | C66—C60—C61—C56 | −174.6 (10) |
C46—C45—C44—C38 | 93.9 (11) | C66—C2—C3—C4 | 178.4 (11) |
C33—C34—C39—O4 | −4.5 (16) | C11—C12—C17—O2 | 3.1 (18) |
C33—C34—C39—C38 | 177.3 (11) | C11—C12—C17—C16 | 178.8 (12) |
C33—C27—C28—O3 | 2.7 (12) | C11—C12—C13—C14 | 179.4 (14) |
4(CH2Cl2)·C66H84O6 | Z = 2 |
Mr = 1313.03 | F(000) = 1392 |
Triclinic, P1 | Dx = 1.255 Mg m−3 |
a = 13.8727 (6) Å | Cu Kα radiation, λ = 1.54184 Å |
b = 16.0717 (6) Å | Cell parameters from 15478 reflections |
c = 17.6177 (6) Å | θ = 2.8–71.5° |
α = 77.127 (3)° | µ = 3.34 mm−1 |
β = 66.915 (4)° | T = 100 K |
γ = 76.404 (3)° | Block, colourless |
V = 3474.5 (3) Å3 | 0.15 × 0.13 × 0.1 mm |
SuperNova, Dual, Cu at zero, Atlas diffractometer | 13310 independent reflections |
Radiation source: micro-focus sealed X-ray tube, SuperNova (Cu) X-ray Source | 10893 reflections with I > 2σ(I) |
Mirror monochromator | Rint = 0.057 |
Detector resolution: 10.4391 pixels mm-1 | θmax = 71.7°, θmin = 2.8° |
ω scans | h = −17→17 |
Absorption correction: multi-scan CrysAlisPro 1.171.38.43d (Rigaku Oxford Diffraction, 2015) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. | k = −19→14 |
Tmin = 0.599, Tmax = 1.000 | l = −20→21 |
40412 measured reflections |
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.072 | H-atom parameters constrained |
wR(F2) = 0.222 | w = 1/[σ2(Fo2) + (0.1384P)2 + 4.0386P] where P = (Fo2 + 2Fc2)/3 |
S = 1.02 | (Δ/σ)max < 0.001 |
13310 reflections | Δρmax = 0.94 e Å−3 |
808 parameters | Δρmin = −1.20 e Å−3 |
0 restraints |
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. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Cl1 | 0.48266 (9) | −0.11236 (8) | −0.31136 (6) | 0.0643 (3) | |
Cl2 | 0.5781 (6) | −0.1925 (5) | −0.4568 (4) | 0.0561 (4) | 0.180 (3) |
Cl2A | 0.53929 (11) | −0.15268 (10) | −0.47807 (8) | 0.0561 (4) | 0.820 (3) |
C67 | 0.4826 (3) | −0.1890 (3) | −0.3686 (3) | 0.0573 (11) | |
H67A | 0.408823 | −0.197824 | −0.354263 | 0.069* | 0.820 (3) |
H67B | 0.524121 | −0.245084 | −0.353859 | 0.069* | 0.820 (3) |
H67C | 0.486121 | −0.246968 | −0.334665 | 0.069* | 0.180 (3) |
H67D | 0.414500 | −0.175878 | −0.378149 | 0.069* | 0.180 (3) |
Cl3 | 0.40932 (10) | 0.07837 (7) | −0.85180 (7) | 0.0666 (3) | |
Cl4 | 0.4379 (6) | −0.0853 (11) | −0.7425 (9) | 0.076 (4) | 0.35 (3) |
Cl4A | 0.4356 (4) | −0.0969 (2) | −0.7723 (11) | 0.0981 (18) | 0.65 (3) |
C68 | 0.3488 (3) | −0.0044 (2) | −0.7780 (2) | 0.0358 (7) | |
H68A | 0.315499 | 0.015140 | −0.722596 | 0.043* | 0.65 (3) |
H68B | 0.291806 | −0.016117 | −0.792745 | 0.043* | 0.65 (3) |
H68C | 0.313160 | −0.031381 | −0.802912 | 0.043* | 0.35 (3) |
H68D | 0.293411 | 0.021213 | −0.729642 | 0.043* | 0.35 (3) |
Cl5 | 0.18185 (11) | −0.48510 (8) | −0.81944 (9) | 0.0729 (3) | |
Cl6 | −0.04561 (11) | −0.42877 (13) | −0.78073 (8) | 0.0889 (5) | |
C69 | 0.0708 (4) | −0.4075 (4) | −0.7777 (3) | 0.0720 (13) | |
H69A | 0.061014 | −0.406411 | −0.719148 | 0.086* | |
H69B | 0.083946 | −0.349650 | −0.809542 | 0.086* | |
Cl7 | 0.04676 (8) | −0.28829 (6) | 0.01331 (6) | 0.0510 (2) | |
Cl8 | 0.02321 (7) | −0.39116 (6) | −0.09492 (5) | 0.0471 (2) | |
C70 | 0.0820 (3) | −0.3896 (2) | −0.0229 (2) | 0.0453 (8) | |
H70A | 0.160196 | −0.402760 | −0.049722 | 0.054* | |
H70B | 0.059401 | −0.435338 | 0.025247 | 0.054* | |
O1 | 0.21705 (15) | −0.34174 (12) | −0.32507 (11) | 0.0236 (4) | |
H1 | 0.259760 | −0.356076 | −0.371168 | 0.035* | |
O2 | 0.21343 (18) | −0.18178 (12) | −0.40409 (12) | 0.0305 (4) | |
H2 | 0.209121 | −0.227702 | −0.369893 | 0.046* | |
O3 | 0.15414 (17) | −0.12706 (12) | −0.53514 (12) | 0.0282 (4) | |
H3 | 0.191260 | −0.140696 | −0.504960 | 0.042* | |
O4 | 0.13571 (15) | −0.23593 (12) | −0.62102 (11) | 0.0242 (4) | |
H4 | 0.129016 | −0.203305 | −0.587447 | 0.036* | |
O5 | 0.32461 (16) | −0.30368 (14) | −0.61390 (12) | 0.0320 (5) | |
H5 | 0.268254 | −0.286679 | −0.624077 | 0.048* | |
O6 | 0.36363 (15) | −0.35918 (14) | −0.47428 (12) | 0.0285 (4) | |
H6 | 0.359883 | −0.342449 | −0.521887 | 0.043* | |
C1 | 0.2728 (2) | −0.34171 (16) | −0.27494 (15) | 0.0205 (5) | |
C2 | 0.3619 (2) | −0.40468 (16) | −0.27682 (15) | 0.0215 (5) | |
C3 | 0.4132 (2) | −0.40522 (16) | −0.22259 (16) | 0.0222 (5) | |
H3A | 0.473018 | −0.448640 | −0.222745 | 0.027* | |
C4 | 0.3801 (2) | −0.34453 (17) | −0.16825 (16) | 0.0228 (5) | |
C5 | 0.2928 (2) | −0.28086 (16) | −0.17031 (15) | 0.0216 (5) | |
H5A | 0.269831 | −0.237911 | −0.134784 | 0.026* | |
C6 | 0.2381 (2) | −0.27822 (16) | −0.22299 (15) | 0.0203 (5) | |
C7 | 0.4344 (2) | −0.34803 (18) | −0.10608 (18) | 0.0282 (6) | |
C8 | 0.5332 (3) | −0.4173 (2) | −0.1187 (2) | 0.0445 (8) | |
H8A | 0.513576 | −0.474114 | −0.111356 | 0.067* | |
H8B | 0.564890 | −0.417416 | −0.077815 | 0.067* | |
H8C | 0.584757 | −0.405021 | −0.175184 | 0.067* | |
C9 | 0.3540 (3) | −0.3696 (2) | −0.0164 (2) | 0.0408 (7) | |
H9A | 0.289226 | −0.326347 | −0.007451 | 0.061* | |
H9B | 0.385758 | −0.368941 | 0.024312 | 0.061* | |
H9C | 0.336489 | −0.427095 | −0.009443 | 0.061* | |
C10 | 0.4645 (3) | −0.2598 (2) | −0.1138 (2) | 0.0411 (7) | |
H10A | 0.516506 | −0.245705 | −0.169652 | 0.062* | |
H10B | 0.495493 | −0.261989 | −0.071893 | 0.062* | |
H10C | 0.400879 | −0.215283 | −0.104771 | 0.062* | |
C11 | 0.1435 (2) | −0.20700 (16) | −0.22315 (16) | 0.0220 (5) | |
H11A | 0.102346 | −0.194948 | −0.165364 | 0.026* | |
H11B | 0.096530 | −0.227779 | −0.242522 | 0.026* | |
C12 | 0.1760 (2) | −0.12317 (16) | −0.27872 (15) | 0.0198 (5) | |
C13 | 0.1709 (2) | −0.05195 (16) | −0.24360 (15) | 0.0213 (5) | |
H13 | 0.145968 | −0.056395 | −0.184573 | 0.026* | |
C14 | 0.2011 (2) | 0.02586 (16) | −0.29199 (16) | 0.0221 (5) | |
C15 | 0.2408 (2) | 0.02917 (16) | −0.37862 (16) | 0.0217 (5) | |
H15 | 0.264297 | 0.080613 | −0.412724 | 0.026* | |
C16 | 0.2472 (2) | −0.04015 (16) | −0.41694 (15) | 0.0205 (5) | |
C17 | 0.2115 (2) | −0.11470 (16) | −0.36587 (16) | 0.0215 (5) | |
C18 | 0.1977 (2) | 0.10234 (17) | −0.25153 (17) | 0.0262 (6) | |
C19 | 0.1023 (3) | 0.11003 (19) | −0.16986 (18) | 0.0311 (6) | |
H19A | 0.036423 | 0.119575 | −0.181077 | 0.047* | |
H19B | 0.103344 | 0.158875 | −0.145525 | 0.047* | |
H19C | 0.106153 | 0.056544 | −0.130715 | 0.047* | |
C20 | 0.3014 (3) | 0.0881 (2) | −0.2342 (2) | 0.0350 (7) | |
H20A | 0.306775 | 0.033769 | −0.196436 | 0.052* | |
H20B | 0.301125 | 0.136258 | −0.208458 | 0.052* | |
H20C | 0.362194 | 0.085114 | −0.286838 | 0.052* | |
C21 | 0.1891 (3) | 0.18873 (19) | −0.3098 (2) | 0.0381 (7) | |
H21A | 0.254138 | 0.189417 | −0.359391 | 0.057* | |
H21B | 0.179652 | 0.236786 | −0.280338 | 0.057* | |
H21C | 0.128003 | 0.194876 | −0.326605 | 0.057* | |
C22 | 0.2928 (2) | −0.03351 (17) | −0.51120 (16) | 0.0232 (5) | |
H22A | 0.323530 | −0.092457 | −0.525998 | 0.028* | |
H22B | 0.351694 | 0.000340 | −0.532860 | 0.028* | |
C23 | 0.2146 (2) | 0.00794 (17) | −0.55531 (15) | 0.0216 (5) | |
C24 | 0.2093 (2) | 0.09489 (17) | −0.58994 (16) | 0.0237 (5) | |
H24 | 0.251563 | 0.128373 | −0.581825 | 0.028* | |
C25 | 0.1447 (2) | 0.13494 (17) | −0.63596 (16) | 0.0246 (5) | |
C26 | 0.0831 (2) | 0.08343 (17) | −0.64632 (16) | 0.0236 (5) | |
H26 | 0.037566 | 0.109177 | −0.676827 | 0.028* | |
C27 | 0.0862 (2) | −0.00364 (17) | −0.61365 (16) | 0.0232 (5) | |
C28 | 0.1514 (2) | −0.04087 (17) | −0.56716 (15) | 0.0220 (5) | |
C29 | 0.1399 (2) | 0.23091 (18) | −0.67427 (18) | 0.0304 (6) | |
C30 | 0.0364 (4) | 0.2814 (2) | −0.6226 (3) | 0.0644 (13) | |
H30A | −0.023594 | 0.258502 | −0.621766 | 0.097* | |
H30B | 0.031562 | 0.342603 | −0.647138 | 0.097* | |
H30C | 0.034317 | 0.275811 | −0.565435 | 0.097* | |
C31 | 0.2353 (3) | 0.2668 (2) | −0.6793 (3) | 0.0501 (9) | |
H31A | 0.232122 | 0.267128 | −0.622822 | 0.075* | |
H31B | 0.233781 | 0.325913 | −0.709417 | 0.075* | |
H31C | 0.301034 | 0.230234 | −0.708867 | 0.075* | |
C32 | 0.1452 (3) | 0.2420 (2) | −0.7655 (2) | 0.0451 (8) | |
H32A | 0.212502 | 0.209976 | −0.798861 | 0.068* | |
H32B | 0.140553 | 0.303501 | −0.788930 | 0.068* | |
H32C | 0.085877 | 0.219528 | −0.766442 | 0.068* | |
C33 | 0.0273 (2) | −0.05873 (17) | −0.63451 (16) | 0.0239 (5) | |
H33A | −0.033911 | −0.021555 | −0.647289 | 0.029* | |
H33B | −0.000462 | −0.102330 | −0.585571 | 0.029* | |
C34 | 0.0998 (2) | −0.10439 (17) | −0.70885 (16) | 0.0217 (5) | |
C35 | 0.1180 (2) | −0.05890 (17) | −0.78967 (16) | 0.0224 (5) | |
H35 | 0.081356 | −0.001434 | −0.796219 | 0.027* | |
C36 | 0.1879 (2) | −0.09471 (17) | −0.86097 (16) | 0.0234 (5) | |
C37 | 0.2402 (2) | −0.17931 (18) | −0.84855 (16) | 0.0233 (5) | |
H37 | 0.288287 | −0.205239 | −0.895914 | 0.028* | |
C38 | 0.2249 (2) | −0.22713 (17) | −0.76979 (16) | 0.0224 (5) | |
C39 | 0.1535 (2) | −0.18855 (17) | −0.70013 (15) | 0.0213 (5) | |
C40 | 0.2091 (2) | −0.04508 (18) | −0.94986 (17) | 0.0274 (6) | |
C41 | 0.1450 (3) | 0.04686 (19) | −0.95032 (18) | 0.0347 (7) | |
H41A | 0.068986 | 0.043889 | −0.924392 | 0.052* | |
H41B | 0.160987 | 0.076035 | −1.007963 | 0.052* | |
H41C | 0.164281 | 0.079365 | −0.918913 | 0.052* | |
C42 | 0.3277 (3) | −0.0392 (2) | −0.99273 (19) | 0.0386 (7) | |
H42A | 0.348071 | −0.006985 | −0.961801 | 0.058* | |
H42B | 0.341402 | −0.009274 | −1.049945 | 0.058* | |
H42C | 0.369386 | −0.097633 | −0.993825 | 0.058* | |
C43 | 0.1774 (3) | −0.09452 (19) | −0.99979 (17) | 0.0322 (6) | |
H43A | 0.216991 | −0.153695 | −0.999629 | 0.048* | |
H43B | 0.194094 | −0.065029 | −1.057369 | 0.048* | |
H43C | 0.101050 | −0.096256 | −0.974119 | 0.048* | |
C44 | 0.2877 (2) | −0.31791 (17) | −0.76053 (16) | 0.0246 (5) | |
H44A | 0.246719 | −0.351590 | −0.708054 | 0.029* | |
H44B | 0.296047 | −0.346938 | −0.807275 | 0.029* | |
C45 | 0.3969 (2) | −0.31875 (16) | −0.75948 (16) | 0.0227 (5) | |
C46 | 0.4869 (2) | −0.32628 (17) | −0.83203 (16) | 0.0241 (5) | |
H46 | 0.478860 | −0.334474 | −0.880861 | 0.029* | |
C47 | 0.5880 (2) | −0.32226 (17) | −0.83575 (17) | 0.0251 (5) | |
C48 | 0.5956 (2) | −0.30679 (16) | −0.76330 (16) | 0.0225 (5) | |
H48 | 0.662983 | −0.301255 | −0.764652 | 0.027* | |
C49 | 0.5087 (2) | −0.29919 (16) | −0.68949 (16) | 0.0223 (5) | |
C50 | 0.4104 (2) | −0.30797 (16) | −0.68795 (16) | 0.0231 (5) | |
C51 | 0.6875 (3) | −0.3322 (2) | −0.91439 (18) | 0.0332 (6) | |
C52 | 0.687 (2) | −0.396 (2) | −0.9553 (15) | 0.0556 (15) | 0.180 (5) |
H52A | 0.701115 | −0.452855 | −0.923668 | 0.083* | 0.180 (5) |
H52B | 0.742224 | −0.391813 | −1.011096 | 0.083* | 0.180 (5) |
H52C | 0.617482 | −0.388376 | −0.960320 | 0.083* | 0.180 (5) |
C52A | 0.6673 (4) | −0.3564 (5) | −0.9852 (3) | 0.0556 (15) | 0.820 (5) |
H52D | 0.631593 | −0.407170 | −0.964490 | 0.083* | 0.820 (5) |
H52E | 0.735149 | −0.369757 | −1.030430 | 0.083* | 0.820 (5) |
H52F | 0.622191 | −0.307783 | −1.006097 | 0.083* | 0.820 (5) |
C53 | 0.7802 (15) | −0.3135 (14) | −0.9092 (12) | 0.0468 (11) | 0.180 (5) |
H53A | 0.766586 | −0.254010 | −0.897795 | 0.070* | 0.180 (5) |
H53B | 0.839630 | −0.319876 | −0.962111 | 0.070* | 0.180 (5) |
H53C | 0.797884 | −0.353723 | −0.864043 | 0.070* | 0.180 (5) |
C53A | 0.7700 (3) | −0.4098 (3) | −0.8928 (3) | 0.0468 (11) | 0.820 (5) |
H53D | 0.788859 | −0.397471 | −0.848764 | 0.070* | 0.820 (5) |
H53E | 0.833954 | −0.417446 | −0.942651 | 0.070* | 0.820 (5) |
H53F | 0.738572 | −0.462768 | −0.873403 | 0.070* | 0.820 (5) |
C54 | 0.6551 (18) | −0.2349 (13) | −0.9803 (13) | 0.0487 (11) | 0.180 (5) |
H54A | 0.613608 | −0.246772 | −1.009520 | 0.073* | 0.180 (5) |
H54B | 0.720692 | −0.215790 | −1.021110 | 0.073* | 0.180 (5) |
H54C | 0.613272 | −0.189386 | −0.945907 | 0.073* | 0.180 (5) |
C54A | 0.7383 (4) | −0.2516 (3) | −0.9444 (3) | 0.0487 (11) | 0.820 (5) |
H54D | 0.687879 | −0.202366 | −0.957982 | 0.073* | 0.820 (5) |
H54E | 0.802126 | −0.260183 | −0.994173 | 0.073* | 0.820 (5) |
H54F | 0.757801 | −0.240136 | −0.900353 | 0.073* | 0.820 (5) |
C55 | 0.5202 (2) | −0.27464 (17) | −0.61570 (16) | 0.0243 (5) | |
H55A | 0.452711 | −0.238474 | −0.586377 | 0.029* | |
H55B | 0.575993 | −0.237687 | −0.637771 | 0.029* | |
C56 | 0.5473 (2) | −0.34655 (16) | −0.55110 (16) | 0.0226 (5) | |
C57 | 0.6529 (2) | −0.37225 (17) | −0.55606 (16) | 0.0235 (5) | |
H57 | 0.707272 | −0.350122 | −0.604029 | 0.028* | |
C58 | 0.6811 (2) | −0.42945 (17) | −0.49278 (17) | 0.0245 (5) | |
C59 | 0.5994 (2) | −0.46151 (16) | −0.42387 (16) | 0.0242 (5) | |
H59 | 0.616733 | −0.500291 | −0.380081 | 0.029* | |
C60 | 0.4932 (2) | −0.43892 (16) | −0.41667 (16) | 0.0227 (5) | |
C61 | 0.4688 (2) | −0.38215 (16) | −0.48160 (16) | 0.0224 (5) | |
C62 | 0.7980 (2) | −0.45519 (18) | −0.50006 (19) | 0.0290 (6) | |
C63 | 0.8486 (3) | −0.5336 (3) | −0.5462 (3) | 0.0517 (10) | |
H63A | 0.810443 | −0.581955 | −0.515154 | 0.078* | |
H63B | 0.923129 | −0.550176 | −0.550957 | 0.078* | |
H63C | 0.844556 | −0.518873 | −0.602043 | 0.078* | |
C64 | 0.8065 (3) | −0.4788 (3) | −0.4128 (2) | 0.0451 (8) | |
H64A | 0.768811 | −0.430656 | −0.380881 | 0.068* | |
H64B | 0.881489 | −0.489977 | −0.418602 | 0.068* | |
H64C | 0.774734 | −0.530710 | −0.383380 | 0.068* | |
C65 | 0.8604 (3) | −0.3807 (2) | −0.5464 (2) | 0.0354 (7) | |
H65A | 0.864455 | −0.368518 | −0.604551 | 0.053* | |
H65B | 0.932381 | −0.397011 | −0.544907 | 0.053* | |
H65C | 0.824447 | −0.328956 | −0.519558 | 0.053* | |
C66 | 0.4060 (2) | −0.47028 (16) | −0.33730 (16) | 0.0228 (5) | |
H66A | 0.347884 | −0.480392 | −0.351688 | 0.027* | |
H66B | 0.434939 | −0.525925 | −0.310220 | 0.027* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Cl1 | 0.0662 (6) | 0.0811 (7) | 0.0330 (4) | 0.0036 (5) | −0.0147 (4) | −0.0063 (4) |
Cl2 | 0.0595 (8) | 0.0646 (9) | 0.0503 (7) | −0.0196 (7) | −0.0118 (5) | −0.0256 (6) |
Cl2A | 0.0595 (8) | 0.0646 (9) | 0.0503 (7) | −0.0196 (7) | −0.0118 (5) | −0.0256 (6) |
C67 | 0.050 (2) | 0.049 (2) | 0.071 (3) | −0.0210 (17) | −0.025 (2) | 0.016 (2) |
Cl3 | 0.0872 (7) | 0.0441 (5) | 0.0498 (6) | −0.0234 (5) | −0.0014 (5) | −0.0002 (4) |
Cl4 | 0.061 (3) | 0.050 (4) | 0.116 (6) | 0.015 (2) | −0.055 (3) | 0.004 (3) |
Cl4A | 0.110 (3) | 0.0301 (11) | 0.186 (5) | 0.0094 (10) | −0.103 (3) | −0.0066 (18) |
C68 | 0.0368 (15) | 0.0371 (17) | 0.0299 (15) | −0.0046 (13) | −0.0106 (12) | −0.0018 (13) |
Cl5 | 0.0775 (7) | 0.0621 (7) | 0.0760 (8) | −0.0133 (6) | −0.0234 (6) | −0.0100 (6) |
Cl6 | 0.0774 (8) | 0.1519 (15) | 0.0490 (6) | −0.0392 (9) | −0.0223 (6) | −0.0164 (7) |
C69 | 0.072 (3) | 0.096 (4) | 0.057 (3) | −0.015 (3) | −0.027 (2) | −0.019 (3) |
Cl7 | 0.0631 (5) | 0.0442 (5) | 0.0404 (5) | −0.0117 (4) | −0.0094 (4) | −0.0098 (4) |
Cl8 | 0.0548 (5) | 0.0477 (5) | 0.0364 (4) | −0.0175 (4) | −0.0115 (4) | −0.0006 (3) |
C70 | 0.060 (2) | 0.0338 (17) | 0.0424 (19) | −0.0112 (15) | −0.0179 (16) | −0.0038 (14) |
O1 | 0.0344 (9) | 0.0221 (9) | 0.0174 (9) | −0.0019 (7) | −0.0141 (8) | −0.0025 (7) |
O2 | 0.0593 (13) | 0.0162 (9) | 0.0232 (10) | −0.0006 (9) | −0.0255 (9) | −0.0030 (7) |
O3 | 0.0481 (11) | 0.0213 (9) | 0.0183 (9) | −0.0063 (8) | −0.0179 (8) | 0.0030 (7) |
O4 | 0.0359 (10) | 0.0222 (9) | 0.0151 (8) | −0.0030 (7) | −0.0125 (7) | 0.0005 (7) |
O5 | 0.0322 (10) | 0.0410 (12) | 0.0167 (9) | 0.0066 (9) | −0.0106 (8) | −0.0021 (8) |
O6 | 0.0334 (10) | 0.0355 (11) | 0.0185 (9) | 0.0006 (8) | −0.0142 (8) | −0.0052 (8) |
C1 | 0.0339 (13) | 0.0166 (11) | 0.0132 (11) | −0.0055 (10) | −0.0128 (10) | 0.0032 (9) |
C2 | 0.0346 (13) | 0.0146 (11) | 0.0151 (11) | −0.0046 (10) | −0.0109 (10) | 0.0026 (9) |
C3 | 0.0315 (12) | 0.0176 (12) | 0.0168 (11) | 0.0005 (10) | −0.0126 (10) | 0.0016 (9) |
C4 | 0.0342 (13) | 0.0190 (12) | 0.0159 (11) | −0.0053 (10) | −0.0121 (10) | 0.0027 (9) |
C5 | 0.0330 (13) | 0.0195 (12) | 0.0129 (11) | −0.0038 (10) | −0.0100 (10) | −0.0010 (9) |
C6 | 0.0305 (12) | 0.0163 (11) | 0.0125 (11) | −0.0041 (10) | −0.0086 (10) | 0.0027 (9) |
C7 | 0.0409 (15) | 0.0249 (13) | 0.0244 (13) | 0.0002 (11) | −0.0213 (12) | −0.0026 (11) |
C8 | 0.055 (2) | 0.0422 (18) | 0.047 (2) | 0.0078 (15) | −0.0357 (17) | −0.0132 (15) |
C9 | 0.061 (2) | 0.0401 (17) | 0.0257 (15) | −0.0047 (15) | −0.0252 (15) | 0.0002 (13) |
C10 | 0.0557 (19) | 0.0359 (17) | 0.0434 (18) | −0.0062 (14) | −0.0323 (16) | −0.0033 (14) |
C11 | 0.0298 (12) | 0.0184 (12) | 0.0170 (11) | −0.0018 (10) | −0.0099 (10) | −0.0004 (9) |
C12 | 0.0274 (12) | 0.0161 (11) | 0.0173 (12) | 0.0008 (9) | −0.0128 (10) | −0.0006 (9) |
C13 | 0.0306 (12) | 0.0201 (12) | 0.0154 (11) | −0.0013 (10) | −0.0129 (10) | −0.0013 (9) |
C14 | 0.0324 (13) | 0.0185 (12) | 0.0189 (12) | −0.0023 (10) | −0.0146 (10) | −0.0018 (10) |
C15 | 0.0299 (12) | 0.0191 (12) | 0.0189 (12) | −0.0040 (10) | −0.0141 (10) | 0.0018 (9) |
C16 | 0.0276 (12) | 0.0193 (12) | 0.0156 (12) | 0.0006 (9) | −0.0127 (10) | −0.0002 (9) |
C17 | 0.0316 (12) | 0.0170 (12) | 0.0179 (12) | 0.0006 (10) | −0.0142 (10) | −0.0017 (9) |
C18 | 0.0426 (15) | 0.0202 (13) | 0.0205 (13) | −0.0052 (11) | −0.0166 (12) | −0.0020 (10) |
C19 | 0.0469 (16) | 0.0269 (14) | 0.0251 (14) | −0.0054 (12) | −0.0165 (13) | −0.0091 (11) |
C20 | 0.0441 (16) | 0.0340 (16) | 0.0356 (16) | −0.0079 (13) | −0.0201 (13) | −0.0101 (13) |
C21 | 0.070 (2) | 0.0187 (13) | 0.0293 (15) | −0.0080 (13) | −0.0235 (15) | 0.0001 (11) |
C22 | 0.0319 (13) | 0.0216 (12) | 0.0153 (12) | −0.0032 (10) | −0.0098 (10) | 0.0002 (9) |
C23 | 0.0289 (12) | 0.0241 (13) | 0.0109 (11) | −0.0008 (10) | −0.0076 (9) | −0.0034 (9) |
C24 | 0.0326 (13) | 0.0219 (13) | 0.0175 (12) | −0.0022 (10) | −0.0107 (10) | −0.0036 (10) |
C25 | 0.0340 (13) | 0.0208 (13) | 0.0178 (12) | 0.0008 (10) | −0.0110 (10) | −0.0028 (10) |
C26 | 0.0296 (12) | 0.0238 (13) | 0.0164 (11) | 0.0033 (10) | −0.0113 (10) | −0.0037 (10) |
C27 | 0.0276 (12) | 0.0248 (13) | 0.0147 (11) | −0.0003 (10) | −0.0067 (10) | −0.0042 (10) |
C28 | 0.0317 (13) | 0.0209 (12) | 0.0108 (11) | −0.0017 (10) | −0.0070 (10) | −0.0013 (9) |
C29 | 0.0436 (16) | 0.0201 (13) | 0.0277 (14) | 0.0003 (11) | −0.0183 (12) | 0.0004 (11) |
C30 | 0.077 (3) | 0.0257 (17) | 0.058 (3) | 0.0127 (18) | −0.003 (2) | −0.0024 (16) |
C31 | 0.074 (2) | 0.0253 (16) | 0.062 (2) | −0.0158 (16) | −0.042 (2) | 0.0126 (15) |
C32 | 0.071 (2) | 0.0329 (17) | 0.0363 (18) | −0.0118 (16) | −0.0296 (17) | 0.0090 (14) |
C33 | 0.0294 (12) | 0.0243 (13) | 0.0182 (12) | −0.0007 (10) | −0.0114 (10) | −0.0019 (10) |
C34 | 0.0270 (12) | 0.0235 (13) | 0.0175 (12) | −0.0034 (10) | −0.0114 (10) | −0.0030 (10) |
C35 | 0.0320 (13) | 0.0189 (12) | 0.0197 (12) | −0.0033 (10) | −0.0143 (10) | −0.0009 (10) |
C36 | 0.0331 (13) | 0.0249 (13) | 0.0168 (12) | −0.0072 (10) | −0.0144 (10) | 0.0007 (10) |
C37 | 0.0311 (13) | 0.0256 (13) | 0.0165 (12) | −0.0041 (10) | −0.0114 (10) | −0.0048 (10) |
C38 | 0.0294 (12) | 0.0236 (13) | 0.0197 (12) | −0.0056 (10) | −0.0140 (10) | −0.0026 (10) |
C39 | 0.0289 (12) | 0.0235 (12) | 0.0147 (11) | −0.0055 (10) | −0.0123 (10) | 0.0008 (10) |
C40 | 0.0428 (15) | 0.0243 (13) | 0.0173 (12) | −0.0060 (11) | −0.0152 (11) | 0.0008 (10) |
C41 | 0.0602 (19) | 0.0239 (14) | 0.0214 (13) | −0.0038 (13) | −0.0208 (13) | 0.0022 (11) |
C42 | 0.0497 (18) | 0.0417 (17) | 0.0220 (14) | −0.0145 (14) | −0.0115 (13) | 0.0051 (12) |
C43 | 0.0527 (17) | 0.0280 (14) | 0.0190 (13) | −0.0023 (12) | −0.0195 (12) | −0.0017 (11) |
C44 | 0.0363 (14) | 0.0213 (13) | 0.0195 (12) | −0.0029 (10) | −0.0144 (11) | −0.0034 (10) |
C45 | 0.0337 (13) | 0.0154 (11) | 0.0206 (12) | 0.0005 (10) | −0.0150 (11) | −0.0006 (9) |
C46 | 0.0371 (14) | 0.0206 (12) | 0.0163 (12) | −0.0017 (10) | −0.0127 (11) | −0.0037 (9) |
C47 | 0.0352 (14) | 0.0223 (13) | 0.0180 (12) | −0.0034 (10) | −0.0111 (11) | −0.0017 (10) |
C48 | 0.0338 (13) | 0.0174 (11) | 0.0184 (12) | −0.0028 (10) | −0.0137 (10) | 0.0001 (9) |
C49 | 0.0374 (14) | 0.0138 (11) | 0.0171 (12) | 0.0003 (10) | −0.0154 (11) | 0.0010 (9) |
C50 | 0.0345 (13) | 0.0175 (12) | 0.0150 (11) | 0.0017 (10) | −0.0117 (10) | 0.0010 (9) |
C51 | 0.0405 (15) | 0.0401 (17) | 0.0194 (13) | −0.0101 (13) | −0.0077 (12) | −0.0073 (12) |
C52 | 0.046 (2) | 0.099 (5) | 0.027 (2) | −0.017 (3) | −0.0043 (18) | −0.030 (3) |
C52A | 0.046 (2) | 0.099 (5) | 0.027 (2) | −0.017 (3) | −0.0043 (18) | −0.030 (3) |
C53 | 0.041 (2) | 0.048 (2) | 0.034 (2) | 0.0067 (18) | −0.0055 (17) | −0.0003 (17) |
C53A | 0.041 (2) | 0.048 (2) | 0.034 (2) | 0.0067 (18) | −0.0055 (17) | −0.0003 (17) |
C54 | 0.060 (3) | 0.035 (2) | 0.038 (2) | −0.0163 (19) | 0.0008 (19) | −0.0036 (17) |
C54A | 0.060 (3) | 0.035 (2) | 0.038 (2) | −0.0163 (19) | 0.0008 (19) | −0.0036 (17) |
C55 | 0.0378 (14) | 0.0195 (12) | 0.0179 (12) | −0.0013 (10) | −0.0152 (11) | −0.0013 (10) |
C56 | 0.0380 (14) | 0.0176 (12) | 0.0165 (11) | −0.0017 (10) | −0.0159 (10) | −0.0030 (9) |
C57 | 0.0341 (13) | 0.0182 (12) | 0.0195 (12) | −0.0012 (10) | −0.0129 (10) | −0.0022 (10) |
C58 | 0.0358 (14) | 0.0172 (12) | 0.0246 (13) | 0.0002 (10) | −0.0175 (11) | −0.0034 (10) |
C59 | 0.0397 (14) | 0.0171 (12) | 0.0183 (12) | 0.0011 (10) | −0.0168 (11) | −0.0017 (9) |
C60 | 0.0377 (14) | 0.0147 (11) | 0.0176 (12) | 0.0003 (10) | −0.0136 (11) | −0.0039 (9) |
C61 | 0.0350 (13) | 0.0187 (12) | 0.0178 (12) | 0.0005 (10) | −0.0152 (10) | −0.0060 (9) |
C62 | 0.0357 (14) | 0.0205 (13) | 0.0318 (15) | −0.0003 (11) | −0.0187 (12) | 0.0017 (11) |
C63 | 0.0386 (17) | 0.0405 (19) | 0.081 (3) | 0.0063 (15) | −0.0249 (18) | −0.0265 (19) |
C64 | 0.0474 (18) | 0.052 (2) | 0.0397 (18) | −0.0139 (16) | −0.0292 (15) | 0.0181 (16) |
C65 | 0.0383 (15) | 0.0335 (16) | 0.0352 (16) | −0.0061 (12) | −0.0199 (13) | 0.0062 (13) |
C66 | 0.0360 (13) | 0.0135 (11) | 0.0179 (12) | 0.0000 (10) | −0.0121 (10) | −0.0004 (9) |
Cl1—C67 | 1.758 (5) | C30—H30A | 0.9800 |
Cl2—C67 | 1.601 (7) | C30—H30B | 0.9800 |
Cl2A—C67 | 1.790 (5) | C30—H30C | 0.9800 |
C67—H67A | 0.9900 | C31—H31A | 0.9800 |
C67—H67B | 0.9900 | C31—H31B | 0.9800 |
C67—H67C | 0.9900 | C31—H31C | 0.9800 |
C67—H67D | 0.9900 | C32—H32A | 0.9800 |
Cl3—C68 | 1.750 (3) | C32—H32B | 0.9800 |
Cl4—C68 | 1.760 (7) | C32—H32C | 0.9800 |
Cl4A—C68 | 1.690 (5) | C33—H33A | 0.9900 |
C68—H68A | 0.9900 | C33—H33B | 0.9900 |
C68—H68B | 0.9900 | C33—C34 | 1.521 (4) |
C68—H68C | 0.9900 | C34—C35 | 1.402 (4) |
C68—H68D | 0.9900 | C34—C39 | 1.389 (4) |
Cl5—C69 | 1.757 (6) | C35—H35 | 0.9500 |
Cl6—C69 | 1.750 (5) | C35—C36 | 1.398 (4) |
C69—H69A | 0.9900 | C36—C37 | 1.397 (4) |
C69—H69B | 0.9900 | C36—C40 | 1.539 (3) |
Cl7—C70 | 1.772 (4) | C37—H37 | 0.9500 |
Cl8—C70 | 1.763 (4) | C37—C38 | 1.390 (4) |
C70—H70A | 0.9900 | C38—C39 | 1.403 (4) |
C70—H70B | 0.9900 | C38—C44 | 1.524 (4) |
O1—H1 | 0.8400 | C40—C41 | 1.535 (4) |
O1—C1 | 1.384 (3) | C40—C42 | 1.534 (4) |
O2—H2 | 0.8400 | C40—C43 | 1.542 (4) |
O2—C17 | 1.382 (3) | C41—H41A | 0.9800 |
O3—H3 | 0.8400 | C41—H41B | 0.9800 |
O3—C28 | 1.372 (3) | C41—H41C | 0.9800 |
O4—H4 | 0.8400 | C42—H42A | 0.9800 |
O4—C39 | 1.389 (3) | C42—H42B | 0.9800 |
O5—H5 | 0.8400 | C42—H42C | 0.9800 |
O5—C50 | 1.381 (3) | C43—H43A | 0.9800 |
O6—H6 | 0.8400 | C43—H43B | 0.9800 |
O6—C61 | 1.379 (3) | C43—H43C | 0.9800 |
C1—C2 | 1.396 (4) | C44—H44A | 0.9900 |
C1—C6 | 1.397 (4) | C44—H44B | 0.9900 |
C2—C3 | 1.395 (4) | C44—C45 | 1.519 (4) |
C2—C66 | 1.519 (3) | C45—C46 | 1.398 (4) |
C3—H3A | 0.9500 | C45—C50 | 1.397 (4) |
C3—C4 | 1.393 (4) | C46—H46 | 0.9500 |
C4—C5 | 1.396 (4) | C46—C47 | 1.394 (4) |
C4—C7 | 1.540 (3) | C47—C48 | 1.401 (4) |
C5—H5A | 0.9500 | C47—C51 | 1.531 (4) |
C5—C6 | 1.400 (3) | C48—H48 | 0.9500 |
C6—C11 | 1.526 (3) | C48—C49 | 1.390 (4) |
C7—C8 | 1.524 (4) | C49—C50 | 1.392 (4) |
C7—C9 | 1.555 (4) | C49—C55 | 1.514 (3) |
C7—C10 | 1.534 (4) | C51—C52 | 1.38 (3) |
C8—H8A | 0.9800 | C51—C52A | 1.525 (5) |
C8—H8B | 0.9800 | C51—C53 | 1.43 (2) |
C8—H8C | 0.9800 | C51—C53A | 1.571 (5) |
C9—H9A | 0.9800 | C51—C54 | 1.81 (2) |
C9—H9B | 0.9800 | C51—C54A | 1.511 (5) |
C9—H9C | 0.9800 | C52—H52A | 0.9800 |
C10—H10A | 0.9800 | C52—H52B | 0.9800 |
C10—H10B | 0.9800 | C52—H52C | 0.9800 |
C10—H10C | 0.9800 | C52A—H52D | 0.9800 |
C11—H11A | 0.9900 | C52A—H52E | 0.9800 |
C11—H11B | 0.9900 | C52A—H52F | 0.9800 |
C11—C12 | 1.526 (3) | C53—H53A | 0.9800 |
C12—C13 | 1.393 (4) | C53—H53B | 0.9800 |
C12—C17 | 1.401 (3) | C53—H53C | 0.9800 |
C13—H13 | 0.9500 | C53A—H53D | 0.9800 |
C13—C14 | 1.399 (4) | C53A—H53E | 0.9800 |
C14—C15 | 1.398 (4) | C53A—H53F | 0.9800 |
C14—C18 | 1.535 (3) | C54—H54A | 0.9800 |
C15—H15 | 0.9500 | C54—H54B | 0.9800 |
C15—C16 | 1.395 (4) | C54—H54C | 0.9800 |
C16—C17 | 1.393 (4) | C54A—H54D | 0.9800 |
C16—C22 | 1.516 (3) | C54A—H54E | 0.9800 |
C18—C19 | 1.532 (4) | C54A—H54F | 0.9800 |
C18—C20 | 1.540 (4) | C55—H55A | 0.9900 |
C18—C21 | 1.542 (4) | C55—H55B | 0.9900 |
C19—H19A | 0.9800 | C55—C56 | 1.522 (3) |
C19—H19B | 0.9800 | C56—C57 | 1.398 (4) |
C19—H19C | 0.9800 | C56—C61 | 1.395 (4) |
C20—H20A | 0.9800 | C57—H57 | 0.9500 |
C20—H20B | 0.9800 | C57—C58 | 1.400 (4) |
C20—H20C | 0.9800 | C58—C59 | 1.394 (4) |
C21—H21A | 0.9800 | C58—C62 | 1.536 (4) |
C21—H21B | 0.9800 | C59—H59 | 0.9500 |
C21—H21C | 0.9800 | C59—C60 | 1.393 (4) |
C22—H22A | 0.9900 | C60—C61 | 1.396 (4) |
C22—H22B | 0.9900 | C60—C66 | 1.523 (4) |
C22—C23 | 1.523 (3) | C62—C63 | 1.527 (4) |
C23—C24 | 1.392 (4) | C62—C64 | 1.545 (4) |
C23—C28 | 1.403 (4) | C62—C65 | 1.532 (4) |
C24—H24 | 0.9500 | C63—H63A | 0.9800 |
C24—C25 | 1.393 (4) | C63—H63B | 0.9800 |
C25—C26 | 1.405 (4) | C63—H63C | 0.9800 |
C25—C29 | 1.537 (4) | C64—H64A | 0.9800 |
C26—H26 | 0.9500 | C64—H64B | 0.9800 |
C26—C27 | 1.387 (4) | C64—H64C | 0.9800 |
C27—C28 | 1.398 (4) | C65—H65A | 0.9800 |
C27—C33 | 1.519 (4) | C65—H65B | 0.9800 |
C29—C30 | 1.519 (5) | C65—H65C | 0.9800 |
C29—C31 | 1.528 (5) | C66—H66A | 0.9900 |
C29—C32 | 1.552 (4) | C66—H66B | 0.9900 |
Cl1—C67—Cl2A | 110.1 (2) | H32A—C32—H32B | 109.5 |
Cl1—C67—H67A | 109.6 | H32A—C32—H32C | 109.5 |
Cl1—C67—H67B | 109.6 | H32B—C32—H32C | 109.5 |
Cl1—C67—H67C | 108.7 | C27—C33—H33A | 109.4 |
Cl1—C67—H67D | 108.7 | C27—C33—H33B | 109.4 |
Cl2—C67—Cl1 | 114.4 (3) | C27—C33—C34 | 111.2 (2) |
Cl2—C67—H67C | 108.7 | H33A—C33—H33B | 108.0 |
Cl2—C67—H67D | 108.7 | C34—C33—H33A | 109.4 |
Cl2A—C67—H67A | 109.6 | C34—C33—H33B | 109.4 |
Cl2A—C67—H67B | 109.6 | C35—C34—C33 | 119.2 (2) |
H67A—C67—H67B | 108.1 | C39—C34—C33 | 122.6 (2) |
H67C—C67—H67D | 107.6 | C39—C34—C35 | 118.1 (2) |
Cl3—C68—Cl4 | 113.7 (4) | C34—C35—H35 | 118.7 |
Cl3—C68—H68A | 109.1 | C36—C35—C34 | 122.6 (2) |
Cl3—C68—H68B | 109.1 | C36—C35—H35 | 118.7 |
Cl3—C68—H68C | 108.8 | C35—C36—C40 | 123.0 (2) |
Cl3—C68—H68D | 108.8 | C37—C36—C35 | 116.8 (2) |
Cl4—C68—H68C | 108.8 | C37—C36—C40 | 120.1 (2) |
Cl4—C68—H68D | 108.8 | C36—C37—H37 | 118.6 |
Cl4A—C68—Cl3 | 112.5 (4) | C38—C37—C36 | 122.7 (2) |
Cl4A—C68—H68A | 109.1 | C38—C37—H37 | 118.6 |
Cl4A—C68—H68B | 109.1 | C37—C38—C39 | 118.3 (2) |
H68A—C68—H68B | 107.8 | C37—C38—C44 | 120.0 (2) |
H68C—C68—H68D | 107.7 | C39—C38—C44 | 121.6 (2) |
Cl5—C69—H69A | 109.1 | O4—C39—C34 | 119.6 (2) |
Cl5—C69—H69B | 109.1 | O4—C39—C38 | 119.1 (2) |
Cl6—C69—Cl5 | 112.4 (3) | C34—C39—C38 | 121.3 (2) |
Cl6—C69—H69A | 109.1 | C36—C40—C43 | 108.8 (2) |
Cl6—C69—H69B | 109.1 | C41—C40—C36 | 112.2 (2) |
H69A—C69—H69B | 107.9 | C41—C40—C43 | 108.3 (2) |
Cl7—C70—H70A | 109.1 | C42—C40—C36 | 109.6 (2) |
Cl7—C70—H70B | 109.1 | C42—C40—C41 | 108.7 (3) |
Cl8—C70—Cl7 | 112.3 (2) | C42—C40—C43 | 109.1 (2) |
Cl8—C70—H70A | 109.1 | C40—C41—H41A | 109.5 |
Cl8—C70—H70B | 109.1 | C40—C41—H41B | 109.5 |
H70A—C70—H70B | 107.9 | C40—C41—H41C | 109.5 |
C1—O1—H1 | 109.5 | H41A—C41—H41B | 109.5 |
C17—O2—H2 | 109.5 | H41A—C41—H41C | 109.5 |
C28—O3—H3 | 109.5 | H41B—C41—H41C | 109.5 |
C39—O4—H4 | 109.5 | C40—C42—H42A | 109.5 |
C50—O5—H5 | 109.5 | C40—C42—H42B | 109.5 |
C61—O6—H6 | 109.5 | C40—C42—H42C | 109.5 |
O1—C1—C2 | 119.9 (2) | H42A—C42—H42B | 109.5 |
O1—C1—C6 | 118.9 (2) | H42A—C42—H42C | 109.5 |
C2—C1—C6 | 121.3 (2) | H42B—C42—H42C | 109.5 |
C1—C2—C66 | 122.2 (2) | C40—C43—H43A | 109.5 |
C3—C2—C1 | 118.3 (2) | C40—C43—H43B | 109.5 |
C3—C2—C66 | 119.4 (2) | C40—C43—H43C | 109.5 |
C2—C3—H3A | 118.7 | H43A—C43—H43B | 109.5 |
C4—C3—C2 | 122.5 (2) | H43A—C43—H43C | 109.5 |
C4—C3—H3A | 118.7 | H43B—C43—H43C | 109.5 |
C3—C4—C5 | 117.4 (2) | C38—C44—H44A | 108.9 |
C3—C4—C7 | 122.1 (2) | C38—C44—H44B | 108.9 |
C5—C4—C7 | 120.6 (2) | H44A—C44—H44B | 107.7 |
C4—C5—H5A | 118.9 | C45—C44—C38 | 113.3 (2) |
C4—C5—C6 | 122.2 (2) | C45—C44—H44A | 108.9 |
C6—C5—H5A | 118.9 | C45—C44—H44B | 108.9 |
C1—C6—C5 | 118.3 (2) | C46—C45—C44 | 120.4 (2) |
C1—C6—C11 | 121.6 (2) | C50—C45—C44 | 121.6 (2) |
C5—C6—C11 | 120.1 (2) | C50—C45—C46 | 117.9 (2) |
C4—C7—C9 | 108.2 (2) | C45—C46—H46 | 118.6 |
C8—C7—C4 | 112.3 (2) | C47—C46—C45 | 122.8 (2) |
C8—C7—C9 | 108.3 (3) | C47—C46—H46 | 118.6 |
C8—C7—C10 | 109.4 (3) | C46—C47—C48 | 116.7 (2) |
C10—C7—C4 | 110.3 (2) | C46—C47—C51 | 123.2 (2) |
C10—C7—C9 | 108.3 (3) | C48—C47—C51 | 120.0 (3) |
C7—C8—H8A | 109.5 | C47—C48—H48 | 118.6 |
C7—C8—H8B | 109.5 | C49—C48—C47 | 122.7 (3) |
C7—C8—H8C | 109.5 | C49—C48—H48 | 118.6 |
H8A—C8—H8B | 109.5 | C48—C49—C50 | 118.2 (2) |
H8A—C8—H8C | 109.5 | C48—C49—C55 | 120.1 (2) |
H8B—C8—H8C | 109.5 | C50—C49—C55 | 121.5 (2) |
C7—C9—H9A | 109.5 | O5—C50—C45 | 120.0 (2) |
C7—C9—H9B | 109.5 | O5—C50—C49 | 118.4 (2) |
C7—C9—H9C | 109.5 | C49—C50—C45 | 121.5 (2) |
H9A—C9—H9B | 109.5 | C47—C51—C53A | 108.4 (3) |
H9A—C9—H9C | 109.5 | C47—C51—C54 | 99.1 (7) |
H9B—C9—H9C | 109.5 | C52—C51—C47 | 111.5 (10) |
C7—C10—H10A | 109.5 | C52—C51—C53 | 124.8 (14) |
C7—C10—H10B | 109.5 | C52—C51—C54 | 101.8 (16) |
C7—C10—H10C | 109.5 | C52A—C51—C47 | 113.4 (3) |
H10A—C10—H10B | 109.5 | C52A—C51—C53A | 105.0 (4) |
H10A—C10—H10C | 109.5 | C53—C51—C47 | 114.4 (8) |
H10B—C10—H10C | 109.5 | C53—C51—C54 | 99.4 (11) |
C6—C11—H11A | 109.0 | C54A—C51—C47 | 111.3 (3) |
C6—C11—H11B | 109.0 | C54A—C51—C52A | 110.1 (4) |
C6—C11—C12 | 113.1 (2) | C54A—C51—C53A | 108.2 (3) |
H11A—C11—H11B | 107.8 | C51—C52—H52A | 109.5 |
C12—C11—H11A | 109.0 | C51—C52—H52B | 109.5 |
C12—C11—H11B | 109.0 | C51—C52—H52C | 109.5 |
C13—C12—C11 | 120.4 (2) | H52A—C52—H52B | 109.5 |
C13—C12—C17 | 117.8 (2) | H52A—C52—H52C | 109.5 |
C17—C12—C11 | 121.8 (2) | H52B—C52—H52C | 109.5 |
C12—C13—H13 | 118.8 | C51—C52A—H52D | 109.5 |
C12—C13—C14 | 122.5 (2) | C51—C52A—H52E | 109.5 |
C14—C13—H13 | 118.8 | C51—C52A—H52F | 109.5 |
C13—C14—C18 | 121.3 (2) | H52D—C52A—H52E | 109.5 |
C15—C14—C13 | 117.2 (2) | H52D—C52A—H52F | 109.5 |
C15—C14—C18 | 121.4 (2) | H52E—C52A—H52F | 109.5 |
C14—C15—H15 | 118.7 | C51—C53—H53A | 109.5 |
C16—C15—C14 | 122.5 (2) | C51—C53—H53B | 109.5 |
C16—C15—H15 | 118.7 | C51—C53—H53C | 109.5 |
C15—C16—C22 | 120.2 (2) | H53A—C53—H53B | 109.5 |
C17—C16—C15 | 117.9 (2) | H53A—C53—H53C | 109.5 |
C17—C16—C22 | 121.9 (2) | H53B—C53—H53C | 109.5 |
O2—C17—C12 | 120.3 (2) | C51—C53A—H53D | 109.5 |
O2—C17—C16 | 117.7 (2) | C51—C53A—H53E | 109.5 |
C16—C17—C12 | 122.0 (2) | C51—C53A—H53F | 109.5 |
C14—C18—C20 | 107.9 (2) | H53D—C53A—H53E | 109.5 |
C14—C18—C21 | 111.2 (2) | H53D—C53A—H53F | 109.5 |
C19—C18—C14 | 111.8 (2) | H53E—C53A—H53F | 109.5 |
C19—C18—C20 | 109.6 (2) | C51—C54—H54A | 109.5 |
C19—C18—C21 | 107.3 (2) | C51—C54—H54B | 109.5 |
C20—C18—C21 | 109.0 (3) | C51—C54—H54C | 109.5 |
C18—C19—H19A | 109.5 | H54A—C54—H54B | 109.5 |
C18—C19—H19B | 109.5 | H54A—C54—H54C | 109.5 |
C18—C19—H19C | 109.5 | H54B—C54—H54C | 109.5 |
H19A—C19—H19B | 109.5 | C51—C54A—H54D | 109.5 |
H19A—C19—H19C | 109.5 | C51—C54A—H54E | 109.5 |
H19B—C19—H19C | 109.5 | C51—C54A—H54F | 109.5 |
C18—C20—H20A | 109.5 | H54D—C54A—H54E | 109.5 |
C18—C20—H20B | 109.5 | H54D—C54A—H54F | 109.5 |
C18—C20—H20C | 109.5 | H54E—C54A—H54F | 109.5 |
H20A—C20—H20B | 109.5 | C49—C55—H55A | 107.7 |
H20A—C20—H20C | 109.5 | C49—C55—H55B | 107.7 |
H20B—C20—H20C | 109.5 | C49—C55—C56 | 118.6 (2) |
C18—C21—H21A | 109.5 | H55A—C55—H55B | 107.1 |
C18—C21—H21B | 109.5 | C56—C55—H55A | 107.7 |
C18—C21—H21C | 109.5 | C56—C55—H55B | 107.7 |
H21A—C21—H21B | 109.5 | C57—C56—C55 | 119.6 (2) |
H21A—C21—H21C | 109.5 | C61—C56—C55 | 122.0 (2) |
H21B—C21—H21C | 109.5 | C61—C56—C57 | 118.1 (2) |
C16—C22—H22A | 108.4 | C56—C57—H57 | 118.9 |
C16—C22—H22B | 108.4 | C56—C57—C58 | 122.3 (3) |
C16—C22—C23 | 115.5 (2) | C58—C57—H57 | 118.9 |
H22A—C22—H22B | 107.5 | C57—C58—C62 | 120.7 (3) |
C23—C22—H22A | 108.4 | C59—C58—C57 | 117.3 (2) |
C23—C22—H22B | 108.4 | C59—C58—C62 | 122.0 (2) |
C24—C23—C22 | 120.2 (2) | C58—C59—H59 | 118.7 |
C24—C23—C28 | 118.2 (2) | C60—C59—C58 | 122.6 (2) |
C28—C23—C22 | 121.5 (2) | C60—C59—H59 | 118.7 |
C23—C24—H24 | 118.6 | C59—C60—C61 | 118.1 (3) |
C23—C24—C25 | 122.9 (3) | C59—C60—C66 | 120.6 (2) |
C25—C24—H24 | 118.6 | C61—C60—C66 | 121.2 (2) |
C24—C25—C26 | 116.9 (2) | O6—C61—C56 | 120.1 (2) |
C24—C25—C29 | 122.5 (3) | O6—C61—C60 | 118.2 (2) |
C26—C25—C29 | 120.6 (2) | C56—C61—C60 | 121.6 (2) |
C25—C26—H26 | 118.8 | C58—C62—C64 | 110.6 (3) |
C27—C26—C25 | 122.4 (2) | C63—C62—C58 | 109.2 (2) |
C27—C26—H26 | 118.8 | C63—C62—C64 | 108.9 (3) |
C26—C27—C28 | 118.7 (2) | C63—C62—C65 | 109.6 (3) |
C26—C27—C33 | 120.3 (2) | C65—C62—C58 | 111.5 (2) |
C28—C27—C33 | 120.8 (2) | C65—C62—C64 | 106.9 (3) |
O3—C28—C23 | 120.7 (2) | C62—C63—H63A | 109.5 |
O3—C28—C27 | 118.3 (2) | C62—C63—H63B | 109.5 |
C27—C28—C23 | 121.0 (2) | C62—C63—H63C | 109.5 |
C25—C29—C32 | 110.2 (2) | H63A—C63—H63B | 109.5 |
C30—C29—C25 | 108.7 (3) | H63A—C63—H63C | 109.5 |
C30—C29—C31 | 111.0 (3) | H63B—C63—H63C | 109.5 |
C30—C29—C32 | 109.7 (3) | C62—C64—H64A | 109.5 |
C31—C29—C25 | 111.6 (2) | C62—C64—H64B | 109.5 |
C31—C29—C32 | 105.6 (3) | C62—C64—H64C | 109.5 |
C29—C30—H30A | 109.5 | H64A—C64—H64B | 109.5 |
C29—C30—H30B | 109.5 | H64A—C64—H64C | 109.5 |
C29—C30—H30C | 109.5 | H64B—C64—H64C | 109.5 |
H30A—C30—H30B | 109.5 | C62—C65—H65A | 109.5 |
H30A—C30—H30C | 109.5 | C62—C65—H65B | 109.5 |
H30B—C30—H30C | 109.5 | C62—C65—H65C | 109.5 |
C29—C31—H31A | 109.5 | H65A—C65—H65B | 109.5 |
C29—C31—H31B | 109.5 | H65A—C65—H65C | 109.5 |
C29—C31—H31C | 109.5 | H65B—C65—H65C | 109.5 |
H31A—C31—H31B | 109.5 | C2—C66—C60 | 111.3 (2) |
H31A—C31—H31C | 109.5 | C2—C66—H66A | 109.4 |
H31B—C31—H31C | 109.5 | C2—C66—H66B | 109.4 |
C29—C32—H32A | 109.5 | C60—C66—H66A | 109.4 |
C29—C32—H32B | 109.5 | C60—C66—H66B | 109.4 |
C29—C32—H32C | 109.5 | H66A—C66—H66B | 108.0 |
O1—C1—C2—C3 | −177.0 (2) | C33—C34—C39—C38 | −176.0 (2) |
O1—C1—C2—C66 | 4.8 (4) | C34—C35—C36—C37 | −0.1 (4) |
O1—C1—C6—C5 | 177.6 (2) | C34—C35—C36—C40 | −179.5 (2) |
O1—C1—C6—C11 | −2.7 (4) | C35—C34—C39—O4 | −178.8 (2) |
C1—C2—C3—C4 | −1.3 (4) | C35—C34—C39—C38 | 0.7 (4) |
C1—C2—C66—C60 | 93.3 (3) | C35—C36—C37—C38 | 0.1 (4) |
C1—C6—C11—C12 | −96.2 (3) | C35—C36—C40—C41 | 0.0 (4) |
C2—C1—C6—C5 | −2.2 (4) | C35—C36—C40—C42 | 120.9 (3) |
C2—C1—C6—C11 | 177.5 (2) | C35—C36—C40—C43 | −119.9 (3) |
C2—C3—C4—C5 | −0.8 (4) | C36—C37—C38—C39 | 0.2 (4) |
C2—C3—C4—C7 | 177.4 (2) | C36—C37—C38—C44 | −177.7 (2) |
C3—C2—C66—C60 | −84.9 (3) | C37—C36—C40—C41 | −179.4 (2) |
C3—C4—C5—C6 | 1.5 (4) | C37—C36—C40—C42 | −58.5 (3) |
C3—C4—C7—C8 | 6.6 (4) | C37—C36—C40—C43 | 60.7 (3) |
C3—C4—C7—C9 | −112.8 (3) | C37—C38—C39—O4 | 178.9 (2) |
C3—C4—C7—C10 | 128.8 (3) | C37—C38—C39—C34 | −0.7 (4) |
C4—C5—C6—C1 | −0.1 (4) | C37—C38—C44—C45 | 84.5 (3) |
C4—C5—C6—C11 | −179.7 (2) | C38—C44—C45—C46 | −97.8 (3) |
C5—C4—C7—C8 | −175.3 (3) | C38—C44—C45—C50 | 79.1 (3) |
C5—C4—C7—C9 | 65.3 (3) | C39—C34—C35—C36 | −0.3 (4) |
C5—C4—C7—C10 | −53.0 (4) | C39—C38—C44—C45 | −93.4 (3) |
C5—C6—C11—C12 | 83.5 (3) | C40—C36—C37—C38 | 179.5 (2) |
C6—C1—C2—C3 | 2.8 (4) | C44—C38—C39—O4 | −3.2 (4) |
C6—C1—C2—C66 | −175.4 (2) | C44—C38—C39—C34 | 177.2 (2) |
C6—C11—C12—C13 | −105.3 (3) | C44—C45—C46—C47 | 176.1 (2) |
C6—C11—C12—C17 | 74.8 (3) | C44—C45—C50—O5 | 5.6 (4) |
C7—C4—C5—C6 | −176.7 (2) | C44—C45—C50—C49 | −172.8 (2) |
C11—C12—C13—C14 | 179.1 (2) | C45—C46—C47—C48 | −2.4 (4) |
C11—C12—C17—O2 | 2.9 (4) | C45—C46—C47—C51 | 178.8 (3) |
C11—C12—C17—C16 | −176.1 (2) | C46—C45—C50—O5 | −177.4 (2) |
C12—C13—C14—C15 | −2.1 (4) | C46—C45—C50—C49 | 4.2 (4) |
C12—C13—C14—C18 | −178.2 (2) | C46—C47—C48—C49 | 2.6 (4) |
C13—C12—C17—O2 | −177.0 (2) | C46—C47—C51—C52 | −40.1 (15) |
C13—C12—C17—C16 | 4.0 (4) | C46—C47—C51—C52A | −6.2 (5) |
C13—C14—C15—C16 | 2.3 (4) | C46—C47—C51—C53 | 171.2 (9) |
C13—C14—C18—C19 | −36.9 (3) | C46—C47—C51—C53A | −122.4 (3) |
C13—C14—C18—C20 | 83.8 (3) | C46—C47—C51—C54 | 66.5 (8) |
C13—C14—C18—C21 | −156.7 (3) | C46—C47—C51—C54A | 118.7 (4) |
C14—C15—C16—C17 | 0.6 (4) | C47—C48—C49—C50 | 0.4 (4) |
C14—C15—C16—C22 | −178.9 (2) | C47—C48—C49—C55 | −174.6 (2) |
C15—C14—C18—C19 | 147.2 (3) | C48—C47—C51—C52 | 141.1 (15) |
C15—C14—C18—C20 | −92.1 (3) | C48—C47—C51—C52A | 175.0 (4) |
C15—C14—C18—C21 | 27.4 (4) | C48—C47—C51—C53 | −7.6 (10) |
C15—C16—C17—O2 | 177.1 (2) | C48—C47—C51—C53A | 58.8 (4) |
C15—C16—C17—C12 | −3.8 (4) | C48—C47—C51—C54 | −112.3 (8) |
C15—C16—C22—C23 | −85.7 (3) | C48—C47—C51—C54A | −60.1 (4) |
C16—C22—C23—C24 | 98.0 (3) | C48—C49—C50—O5 | 177.6 (2) |
C16—C22—C23—C28 | −86.3 (3) | C48—C49—C50—C45 | −3.9 (4) |
C17—C12—C13—C14 | −0.9 (4) | C48—C49—C55—C56 | −92.4 (3) |
C17—C16—C22—C23 | 94.9 (3) | C49—C55—C56—C57 | 96.8 (3) |
C18—C14—C15—C16 | 178.4 (2) | C49—C55—C56—C61 | −89.9 (3) |
C22—C16—C17—O2 | −3.5 (4) | C50—C45—C46—C47 | −0.9 (4) |
C22—C16—C17—C12 | 175.6 (2) | C50—C49—C55—C56 | 92.8 (3) |
C22—C23—C24—C25 | 175.4 (2) | C51—C47—C48—C49 | −178.5 (2) |
C22—C23—C28—O3 | 3.6 (4) | C55—C49—C50—O5 | −7.4 (4) |
C22—C23—C28—C27 | −174.7 (2) | C55—C49—C50—C45 | 171.0 (2) |
C23—C24—C25—C26 | 0.3 (4) | C55—C56—C57—C58 | 171.3 (2) |
C23—C24—C25—C29 | −179.7 (2) | C55—C56—C61—O6 | 7.0 (4) |
C24—C23—C28—O3 | 179.3 (2) | C55—C56—C61—C60 | −170.6 (2) |
C24—C23—C28—C27 | 1.1 (4) | C56—C57—C58—C59 | 0.9 (4) |
C24—C25—C26—C27 | −0.8 (4) | C56—C57—C58—C62 | −179.2 (2) |
C24—C25—C29—C30 | −105.0 (4) | C57—C56—C61—O6 | −179.6 (2) |
C24—C25—C29—C31 | 17.7 (4) | C57—C56—C61—C60 | 2.8 (4) |
C24—C25—C29—C32 | 134.7 (3) | C57—C58—C59—C60 | 0.2 (4) |
C25—C26—C27—C28 | 1.5 (4) | C57—C58—C62—C63 | −87.9 (3) |
C25—C26—C27—C33 | −173.3 (2) | C57—C58—C62—C64 | 152.3 (3) |
C26—C25—C29—C30 | 75.0 (4) | C57—C58—C62—C65 | 33.4 (4) |
C26—C25—C29—C31 | −162.3 (3) | C58—C59—C60—C61 | 0.3 (4) |
C26—C25—C29—C32 | −45.3 (4) | C58—C59—C60—C66 | −175.4 (2) |
C26—C27—C28—O3 | −179.9 (2) | C59—C58—C62—C63 | 92.1 (3) |
C26—C27—C28—C23 | −1.6 (4) | C59—C58—C62—C64 | −27.8 (4) |
C26—C27—C33—C34 | 93.8 (3) | C59—C58—C62—C65 | −146.7 (3) |
C27—C33—C34—C35 | −81.5 (3) | C59—C60—C61—O6 | −179.5 (2) |
C27—C33—C34—C39 | 95.2 (3) | C59—C60—C61—C56 | −1.8 (4) |
C28—C23—C24—C25 | −0.4 (4) | C59—C60—C66—C2 | 92.7 (3) |
C28—C27—C33—C34 | −80.8 (3) | C61—C56—C57—C58 | −2.3 (4) |
C29—C25—C26—C27 | 179.2 (2) | C61—C60—C66—C2 | −82.7 (3) |
C33—C27—C28—O3 | −5.2 (4) | C62—C58—C59—C60 | −179.7 (2) |
C33—C27—C28—C23 | 173.2 (2) | C66—C2—C3—C4 | 177.0 (2) |
C33—C34—C35—C36 | 176.5 (2) | C66—C60—C61—O6 | −3.9 (3) |
C33—C34—C39—O4 | 4.4 (4) | C66—C60—C61—C56 | 173.8 (2) |
C66H84O6·2(CH2Cl2) | Z = 2 |
Mr = 1143.18 | F(000) = 1224 |
Triclinic, P1 | Dx = 1.197 Mg m−3 |
a = 12.2610 (7) Å | Cu Kα radiation, λ = 1.54184 Å |
b = 17.2425 (11) Å | Cell parameters from 13662 reflections |
c = 17.4170 (12) Å | θ = 5.7–71.5° |
α = 118.625 (7)° | µ = 2.08 mm−1 |
β = 92.647 (5)° | T = 100 K |
γ = 98.062 (5)° | Block, colourless |
V = 3172.8 (4) Å3 | 0.3 × 0.2 × 0.1 mm |
SuperNova, Dual, Cu at zero, Atlas diffractometer | Rint = 0.039 |
Absorption correction: multi-scan CrysAlisPro 1.171.38.43d (Rigaku Oxford Diffraction, 2015) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. | θmax = 71.7°, θmin = 2.9° |
Tmin = 0.506, Tmax = 1.000 | h = −14→14 |
37155 measured reflections | k = −21→20 |
12208 independent reflections | l = −21→20 |
9900 reflections with I > 2σ(I) |
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.051 | H-atom parameters constrained |
wR(F2) = 0.142 | w = 1/[σ2(Fo2) + (0.0679P)2 + 2.113P] where P = (Fo2 + 2Fc2)/3 |
S = 1.02 | (Δ/σ)max < 0.001 |
12208 reflections | Δρmax = 0.31 e Å−3 |
766 parameters | Δρmin = −0.72 e Å−3 |
3 restraints |
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. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
C1 | 0.75091 (15) | 0.14472 (12) | 0.13762 (12) | 0.0160 (4) | |
C2 | 0.65335 (16) | 0.17232 (12) | 0.16999 (12) | 0.0167 (4) | |
C3 | 0.56991 (16) | 0.10936 (12) | 0.17142 (12) | 0.0183 (4) | |
H3 | 0.5033 | 0.1279 | 0.1936 | 0.022* | |
C4 | 0.58021 (16) | 0.02018 (12) | 0.14158 (12) | 0.0179 (4) | |
C5 | 0.67793 (16) | −0.00481 (12) | 0.10725 (12) | 0.0172 (4) | |
H5 | 0.6862 | −0.0656 | 0.0847 | 0.021* | |
C6 | 0.76343 (15) | 0.05516 (12) | 0.10456 (12) | 0.0161 (4) | |
C7 | 0.48910 (17) | −0.04849 (13) | 0.14424 (14) | 0.0222 (4) | |
C8 | 0.3967 (3) | −0.00707 (19) | 0.1955 (2) | 0.0364 (7) | 0.808 (3) |
H8A | 0.4280 | 0.0379 | 0.2562 | 0.055* | 0.808 (3) |
H8B | 0.3422 | −0.0541 | 0.1959 | 0.055* | 0.808 (3) |
H8C | 0.3603 | 0.0217 | 0.1674 | 0.055* | 0.808 (3) |
C8A | 0.4547 (11) | −0.0050 (8) | 0.2371 (10) | 0.0364 (7) | 0.192 (3) |
H8AA | 0.5176 | 0.0062 | 0.2801 | 0.055* | 0.192 (3) |
H8AB | 0.3924 | −0.0455 | 0.2399 | 0.055* | 0.192 (3) |
H8AC | 0.4321 | 0.0520 | 0.2505 | 0.055* | 0.192 (3) |
C9 | 0.5402 (2) | −0.0976 (2) | 0.1879 (2) | 0.0381 (7) | 0.808 (3) |
H9A | 0.5969 | −0.1284 | 0.1537 | 0.057* | 0.808 (3) |
H9B | 0.4817 | −0.1418 | 0.1893 | 0.057* | 0.808 (3) |
H9C | 0.5741 | −0.0537 | 0.2482 | 0.057* | 0.808 (3) |
C9A | 0.5191 (11) | −0.1341 (9) | 0.1185 (11) | 0.0381 (7) | 0.192 (3) |
H9AA | 0.5269 | −0.1640 | 0.0555 | 0.057* | 0.192 (3) |
H9AB | 0.4611 | −0.1714 | 0.1297 | 0.057* | 0.192 (3) |
H9AC | 0.5898 | −0.1256 | 0.1527 | 0.057* | 0.192 (3) |
C10 | 0.4393 (3) | −0.1193 (2) | 0.0492 (2) | 0.0421 (8) | 0.808 (3) |
H10A | 0.4091 | −0.0897 | 0.0193 | 0.063* | 0.808 (3) |
H10B | 0.3797 | −0.1629 | 0.0504 | 0.063* | 0.808 (3) |
H10C | 0.4973 | −0.1505 | 0.0175 | 0.063* | 0.808 (3) |
C10A | 0.3861 (12) | −0.0598 (9) | 0.0794 (9) | 0.0421 (8) | 0.192 (3) |
H10D | 0.3600 | −0.0026 | 0.1017 | 0.063* | 0.192 (3) |
H10E | 0.3263 | −0.1061 | 0.0755 | 0.063* | 0.192 (3) |
H10F | 0.4083 | −0.0777 | 0.0207 | 0.063* | 0.192 (3) |
C11 | 0.86812 (15) | 0.02382 (12) | 0.06760 (12) | 0.0167 (4) | |
H11A | 0.8770 | −0.0291 | 0.0739 | 0.020* | |
H11B | 0.9327 | 0.0721 | 0.1033 | 0.020* | |
C12 | 0.86973 (15) | −0.00104 (12) | −0.02846 (12) | 0.0162 (4) | |
C13 | 0.82978 (15) | −0.08898 (12) | −0.09494 (13) | 0.0176 (4) | |
H13 | 0.7995 | −0.1321 | −0.0788 | 0.021* | |
C14 | 0.83223 (15) | −0.11648 (12) | −0.18417 (12) | 0.0179 (4) | |
C15 | 0.87372 (16) | −0.05161 (12) | −0.20654 (12) | 0.0180 (4) | |
H15 | 0.8748 | −0.0685 | −0.2670 | 0.022* | |
C16 | 0.91390 (15) | 0.03781 (12) | −0.14227 (12) | 0.0167 (4) | |
C17 | 0.91331 (15) | 0.06095 (12) | −0.05414 (12) | 0.0163 (4) | |
C18 | 0.79229 (16) | −0.21636 (12) | −0.25223 (12) | 0.0188 (4) | |
C19 | 0.86711 (17) | −0.27229 (13) | −0.23454 (13) | 0.0231 (4) | |
H19A | 0.9436 | −0.2549 | −0.2423 | 0.035* | |
H19B | 0.8404 | −0.3363 | −0.2761 | 0.035* | |
H19C | 0.8649 | −0.2613 | −0.1740 | 0.035* | |
C20 | 0.79690 (19) | −0.23452 (13) | −0.34678 (13) | 0.0265 (4) | |
H20A | 0.7516 | −0.1978 | −0.3583 | 0.040* | |
H20B | 0.7680 | −0.2983 | −0.3880 | 0.040* | |
H20C | 0.8740 | −0.2192 | −0.3548 | 0.040* | |
C21 | 0.67134 (17) | −0.24494 (13) | −0.24331 (14) | 0.0243 (4) | |
H21A | 0.6659 | −0.2321 | −0.1825 | 0.037* | |
H21B | 0.6470 | −0.3095 | −0.2837 | 0.037* | |
H21C | 0.6239 | −0.2115 | −0.2581 | 0.037* | |
C22 | 0.95982 (16) | 0.10639 (12) | −0.16987 (12) | 0.0178 (4) | |
H22A | 0.9922 | 0.0752 | −0.2254 | 0.021* | |
H22B | 1.0204 | 0.1513 | −0.1240 | 0.021* | |
C23 | 0.87276 (15) | 0.15546 (12) | −0.18359 (12) | 0.0170 (4) | |
C24 | 0.82597 (16) | 0.13045 (12) | −0.26810 (12) | 0.0178 (4) | |
H24 | 0.8510 | 0.0838 | −0.3169 | 0.021* | |
C25 | 0.74325 (16) | 0.17115 (12) | −0.28438 (12) | 0.0186 (4) | |
C26 | 0.70867 (16) | 0.23968 (12) | −0.21160 (12) | 0.0177 (4) | |
H26 | 0.6529 | 0.2686 | −0.2208 | 0.021* | |
C27 | 0.75357 (16) | 0.26719 (11) | −0.12540 (12) | 0.0170 (4) | |
C28 | 0.83584 (16) | 0.22517 (12) | −0.11271 (12) | 0.0177 (4) | |
C29 | 0.69374 (18) | 0.13839 (14) | −0.37957 (13) | 0.0258 (4) | |
C30 | 0.7861 (2) | 0.1534 (2) | −0.42996 (17) | 0.0477 (7) | |
H30A | 0.7549 | 0.1333 | −0.4907 | 0.072* | |
H30B | 0.8434 | 0.1189 | −0.4305 | 0.072* | |
H30C | 0.8190 | 0.2174 | −0.4009 | 0.072* | |
C31 | 0.6006 (2) | 0.18705 (15) | −0.38436 (15) | 0.0328 (5) | |
H31A | 0.5704 | 0.1630 | −0.4462 | 0.049* | |
H31B | 0.6302 | 0.2515 | −0.3580 | 0.049* | |
H31C | 0.5415 | 0.1778 | −0.3520 | 0.049* | |
C32 | 0.6440 (2) | 0.03729 (15) | −0.42337 (16) | 0.0397 (6) | |
H32A | 0.5835 | 0.0281 | −0.3920 | 0.060* | |
H32B | 0.7018 | 0.0044 | −0.4208 | 0.060* | |
H32C | 0.6151 | 0.0151 | −0.4851 | 0.060* | |
C33 | 0.70958 (16) | 0.33864 (12) | −0.04695 (12) | 0.0185 (4) | |
H33A | 0.7155 | 0.3249 | 0.0020 | 0.022* | |
H33B | 0.6297 | 0.3339 | −0.0637 | 0.022* | |
C34 | 0.76726 (16) | 0.43558 (12) | −0.01258 (12) | 0.0168 (4) | |
C35 | 0.72041 (16) | 0.48910 (12) | −0.03974 (12) | 0.0189 (4) | |
H35 | 0.6561 | 0.4625 | −0.0824 | 0.023* | |
C36 | 0.76377 (16) | 0.57989 (12) | −0.00711 (12) | 0.0185 (4) | |
C37 | 0.85722 (16) | 0.61745 (12) | 0.05662 (12) | 0.0183 (4) | |
H37 | 0.8878 | 0.6794 | 0.0807 | 0.022* | |
C38 | 0.90737 (16) | 0.56676 (12) | 0.08629 (12) | 0.0175 (4) | |
C39 | 0.86295 (16) | 0.47564 (12) | 0.04920 (12) | 0.0169 (4) | |
C40 | 0.70643 (17) | 0.63270 (13) | −0.04160 (13) | 0.0218 (4) | |
C41 | 0.7047 (2) | 0.58798 (14) | −0.14192 (14) | 0.0296 (5) | |
H41A | 0.7810 | 0.5870 | −0.1563 | 0.044* | |
H41B | 0.6690 | 0.6220 | −0.1642 | 0.044* | |
H41C | 0.6629 | 0.5263 | −0.1694 | 0.044* | |
C42 | 0.76586 (19) | 0.73078 (13) | −0.00021 (15) | 0.0284 (5) | |
H42A | 0.7664 | 0.7604 | 0.0639 | 0.043* | |
H42B | 0.7267 | 0.7620 | −0.0240 | 0.043* | |
H42C | 0.8424 | 0.7327 | −0.0140 | 0.043* | |
C43 | 0.58627 (18) | 0.63276 (14) | −0.01903 (16) | 0.0291 (5) | |
H43A | 0.5460 | 0.5707 | −0.0453 | 0.044* | |
H43B | 0.5490 | 0.6651 | −0.0426 | 0.044* | |
H43C | 0.5874 | 0.6626 | 0.0452 | 0.044* | |
C44 | 1.00480 (16) | 0.60987 (12) | 0.15940 (12) | 0.0184 (4) | |
H44A | 1.0419 | 0.6668 | 0.1634 | 0.022* | |
H44B | 1.0594 | 0.5693 | 0.1448 | 0.022* | |
C45 | 0.96828 (15) | 0.62926 (12) | 0.24828 (12) | 0.0174 (4) | |
C46 | 0.97420 (15) | 0.57253 (12) | 0.28377 (12) | 0.0178 (4) | |
C47 | 0.93627 (16) | 0.59117 (12) | 0.36452 (12) | 0.0180 (4) | |
C48 | 0.89163 (16) | 0.66859 (12) | 0.40877 (13) | 0.0200 (4) | |
H48 | 0.8660 | 0.6821 | 0.4637 | 0.024* | |
C49 | 0.88299 (17) | 0.72742 (12) | 0.37571 (13) | 0.0201 (4) | |
C50 | 0.92322 (16) | 0.70638 (12) | 0.29579 (12) | 0.0191 (4) | |
H50 | 0.9199 | 0.7461 | 0.2727 | 0.023* | |
C51 | 0.83242 (18) | 0.81193 (13) | 0.42743 (13) | 0.0241 (4) | |
C52 | 0.71610 (18) | 0.78436 (14) | 0.44542 (14) | 0.0282 (5) | |
H52A | 0.6687 | 0.7441 | 0.3893 | 0.042* | |
H52B | 0.6839 | 0.8381 | 0.4788 | 0.042* | |
H52C | 0.7214 | 0.7533 | 0.4797 | 0.042* | |
C53 | 0.8218 (2) | 0.86306 (15) | 0.37635 (16) | 0.0364 (6) | |
H53A | 0.7758 | 0.8231 | 0.3194 | 0.055* | |
H53B | 0.8958 | 0.8836 | 0.3664 | 0.055* | |
H53C | 0.7871 | 0.9151 | 0.4106 | 0.055* | |
C54 | 0.90740 (19) | 0.87492 (13) | 0.51503 (14) | 0.0289 (5) | |
H54A | 0.8739 | 0.9276 | 0.5498 | 0.043* | |
H54B | 0.9806 | 0.8944 | 0.5031 | 0.043* | |
H54C | 0.9156 | 0.8430 | 0.5481 | 0.043* | |
C55 | 0.94487 (16) | 0.52924 (12) | 0.40343 (13) | 0.0199 (4) | |
H55A | 1.0033 | 0.4939 | 0.3771 | 0.024* | |
H55B | 0.9696 | 0.5670 | 0.4676 | 0.024* | |
C56 | 0.83872 (16) | 0.46407 (12) | 0.39020 (12) | 0.0178 (4) | |
C57 | 0.78748 (16) | 0.46938 (12) | 0.46178 (12) | 0.0189 (4) | |
H57 | 0.8189 | 0.5159 | 0.5193 | 0.023* | |
C58 | 0.69183 (16) | 0.40934 (12) | 0.45305 (12) | 0.0190 (4) | |
C59 | 0.64425 (16) | 0.34501 (12) | 0.36750 (13) | 0.0180 (4) | |
H59 | 0.5772 | 0.3053 | 0.3594 | 0.022* | |
C60 | 0.69199 (16) | 0.33713 (12) | 0.29351 (12) | 0.0176 (4) | |
C61 | 0.79112 (16) | 0.39443 (12) | 0.30612 (12) | 0.0178 (4) | |
C62 | 0.64513 (17) | 0.41415 (13) | 0.53508 (13) | 0.0226 (4) | |
C63 | 0.6184 (2) | 0.50772 (14) | 0.59359 (14) | 0.0314 (5) | |
H63A | 0.5954 | 0.5118 | 0.6484 | 0.047* | |
H63B | 0.5581 | 0.5176 | 0.5623 | 0.047* | |
H63C | 0.6846 | 0.5535 | 0.6076 | 0.047* | |
C64 | 0.7332 (2) | 0.39712 (17) | 0.58791 (16) | 0.0353 (5) | |
H64A | 0.7527 | 0.3383 | 0.5506 | 0.053* | |
H64B | 0.7034 | 0.3982 | 0.6396 | 0.053* | |
H64C | 0.7996 | 0.4441 | 0.6072 | 0.053* | |
C65 | 0.53915 (19) | 0.34442 (15) | 0.51213 (15) | 0.0311 (5) | |
H65A | 0.5550 | 0.2839 | 0.4762 | 0.047* | |
H65B | 0.4816 | 0.3548 | 0.4790 | 0.047* | |
H65C | 0.5131 | 0.3500 | 0.5666 | 0.047* | |
C66 | 0.63539 (16) | 0.26792 (12) | 0.20126 (12) | 0.0176 (4) | |
H66A | 0.6627 | 0.2869 | 0.1591 | 0.021* | |
H66B | 0.5546 | 0.2679 | 0.1996 | 0.021* | |
O1 | 0.83904 (11) | 0.20310 (9) | 0.13661 (9) | 0.0219 (3) | |
H1 | 0.8260 | 0.2557 | 0.1624 | 0.033* | |
O2 | 0.96399 (11) | 0.14757 (8) | 0.00945 (8) | 0.0179 (3) | |
H2 | 0.9341 | 0.1627 | 0.0558 | 0.027* | |
O3 | 0.87990 (13) | 0.25589 (9) | −0.02702 (9) | 0.0266 (3) | |
H3A | 0.9098 | 0.2162 | −0.0241 | 0.040* | |
O4 | 0.91485 (12) | 0.42775 (9) | 0.07931 (9) | 0.0218 (3) | |
H4 | 0.8939 | 0.3725 | 0.0445 | 0.033* | |
O5 | 1.01764 (11) | 0.49453 (8) | 0.24000 (9) | 0.0193 (3) | |
H5A | 1.0092 | 0.4763 | 0.1855 | 0.029* | |
O6 | 0.84029 (12) | 0.37907 (9) | 0.23133 (9) | 0.0229 (3) | |
H6 | 0.8956 | 0.4200 | 0.2447 | 0.034* | |
C67 | 0.667 (2) | 0.5410 (18) | 0.1964 (19) | 0.0402 (7) | 0.113 (2) |
H67A | 0.6677 | 0.4895 | 0.1370 | 0.048* | 0.113 (2) |
H67B | 0.7453 | 0.5702 | 0.2220 | 0.048* | 0.113 (2) |
Cl1A | 0.5980 (7) | 0.6180 (4) | 0.1856 (5) | 0.0443 (2) | 0.113 (2) |
Cl2 | 0.607 (2) | 0.5009 (16) | 0.2624 (14) | 0.0755 (6) | 0.113 (2) |
C67A | 0.6526 (3) | 0.5705 (2) | 0.1955 (2) | 0.0402 (7) | 0.887 (2) |
H67C | 0.6579 | 0.5337 | 0.1318 | 0.048* | 0.887 (2) |
H67D | 0.7260 | 0.6094 | 0.2248 | 0.048* | 0.887 (2) |
Cl1 | 0.55233 (8) | 0.63788 (5) | 0.20934 (6) | 0.0443 (2) | 0.887 (2) |
Cl2A | 0.6190 (2) | 0.49984 (17) | 0.23997 (14) | 0.0755 (6) | 0.887 (2) |
C68 | 0.8465 (8) | 0.1389 (6) | 0.3127 (6) | 0.0359 (7) | 0.285 (5) |
H68A | 0.8614 | 0.1231 | 0.2520 | 0.043* | 0.285 (5) |
H68B | 0.7664 | 0.1419 | 0.3121 | 0.043* | 0.285 (5) |
Cl4A | 0.8458 (12) | 0.0483 (9) | 0.3108 (7) | 0.0483 (5) | 0.285 (5) |
Cl3A | 0.8963 (3) | 0.2335 (3) | 0.3607 (2) | 0.0387 (8) | 0.285 (5) |
C68A | 0.7860 (3) | 0.1449 (2) | 0.3419 (2) | 0.0359 (7) | 0.715 (5) |
H68C | 0.7609 | 0.1387 | 0.2841 | 0.043* | 0.715 (5) |
H68D | 0.7217 | 0.1524 | 0.3756 | 0.043* | 0.715 (5) |
Cl4 | 0.8353 (4) | 0.0443 (3) | 0.3250 (2) | 0.0483 (5) | 0.715 (5) |
Cl3 | 0.89034 (14) | 0.23948 (11) | 0.3993 (2) | 0.0720 (7) | 0.715 (5) |
U11 | U22 | U33 | U12 | U13 | U23 | |
C1 | 0.0178 (9) | 0.0137 (8) | 0.0165 (8) | 0.0004 (7) | 0.0029 (7) | 0.0079 (7) |
C2 | 0.0201 (9) | 0.0133 (8) | 0.0151 (8) | 0.0035 (7) | 0.0024 (7) | 0.0058 (7) |
C3 | 0.0164 (9) | 0.0173 (9) | 0.0196 (9) | 0.0039 (7) | 0.0052 (7) | 0.0073 (7) |
C4 | 0.0189 (9) | 0.0153 (9) | 0.0178 (9) | 0.0011 (7) | 0.0032 (7) | 0.0073 (7) |
C5 | 0.0209 (9) | 0.0129 (8) | 0.0176 (9) | 0.0033 (7) | 0.0026 (7) | 0.0072 (7) |
C6 | 0.0179 (9) | 0.0159 (9) | 0.0153 (8) | 0.0039 (7) | 0.0034 (7) | 0.0081 (7) |
C7 | 0.0202 (10) | 0.0179 (9) | 0.0277 (10) | 0.0007 (7) | 0.0060 (8) | 0.0109 (8) |
C8 | 0.0267 (16) | 0.0257 (13) | 0.061 (2) | 0.0047 (12) | 0.0230 (14) | 0.0231 (14) |
C8A | 0.0267 (16) | 0.0257 (13) | 0.061 (2) | 0.0047 (12) | 0.0230 (14) | 0.0231 (14) |
C9 | 0.0275 (14) | 0.0431 (17) | 0.065 (2) | 0.0038 (12) | 0.0098 (14) | 0.0437 (17) |
C9A | 0.0275 (14) | 0.0431 (17) | 0.065 (2) | 0.0038 (12) | 0.0098 (14) | 0.0437 (17) |
C10 | 0.0453 (18) | 0.0334 (16) | 0.0312 (15) | −0.0199 (13) | −0.0012 (13) | 0.0106 (13) |
C10A | 0.0453 (18) | 0.0334 (16) | 0.0312 (15) | −0.0199 (13) | −0.0012 (13) | 0.0106 (13) |
C11 | 0.0194 (9) | 0.0135 (8) | 0.0208 (9) | 0.0047 (7) | 0.0048 (7) | 0.0106 (7) |
C12 | 0.0164 (9) | 0.0166 (9) | 0.0196 (9) | 0.0080 (7) | 0.0051 (7) | 0.0107 (7) |
C13 | 0.0169 (9) | 0.0155 (9) | 0.0247 (10) | 0.0035 (7) | 0.0053 (7) | 0.0129 (8) |
C14 | 0.0168 (9) | 0.0152 (9) | 0.0210 (9) | 0.0041 (7) | 0.0027 (7) | 0.0079 (8) |
C15 | 0.0193 (9) | 0.0176 (9) | 0.0190 (9) | 0.0059 (7) | 0.0033 (7) | 0.0097 (7) |
C16 | 0.0175 (9) | 0.0157 (9) | 0.0210 (9) | 0.0060 (7) | 0.0056 (7) | 0.0111 (7) |
C17 | 0.0155 (9) | 0.0121 (8) | 0.0209 (9) | 0.0057 (7) | 0.0033 (7) | 0.0068 (7) |
C18 | 0.0224 (10) | 0.0132 (9) | 0.0207 (9) | 0.0033 (7) | 0.0044 (7) | 0.0081 (8) |
C19 | 0.0262 (10) | 0.0159 (9) | 0.0263 (10) | 0.0059 (8) | 0.0027 (8) | 0.0093 (8) |
C20 | 0.0367 (12) | 0.0186 (9) | 0.0212 (10) | 0.0027 (8) | 0.0030 (8) | 0.0081 (8) |
C21 | 0.0217 (10) | 0.0181 (9) | 0.0291 (11) | 0.0016 (8) | 0.0038 (8) | 0.0089 (8) |
C22 | 0.0194 (9) | 0.0163 (9) | 0.0200 (9) | 0.0038 (7) | 0.0044 (7) | 0.0105 (7) |
C23 | 0.0180 (9) | 0.0127 (8) | 0.0234 (9) | 0.0013 (7) | 0.0046 (7) | 0.0117 (7) |
C24 | 0.0219 (10) | 0.0135 (8) | 0.0193 (9) | 0.0034 (7) | 0.0069 (7) | 0.0087 (7) |
C25 | 0.0224 (10) | 0.0165 (9) | 0.0194 (9) | 0.0030 (7) | 0.0041 (7) | 0.0107 (8) |
C26 | 0.0190 (9) | 0.0144 (8) | 0.0223 (9) | 0.0020 (7) | 0.0029 (7) | 0.0114 (8) |
C27 | 0.0200 (9) | 0.0106 (8) | 0.0205 (9) | 0.0007 (7) | 0.0049 (7) | 0.0081 (7) |
C28 | 0.0233 (10) | 0.0118 (8) | 0.0185 (9) | −0.0006 (7) | 0.0012 (7) | 0.0090 (7) |
C29 | 0.0296 (11) | 0.0278 (11) | 0.0198 (10) | 0.0095 (9) | 0.0022 (8) | 0.0106 (8) |
C30 | 0.0439 (15) | 0.084 (2) | 0.0313 (13) | 0.0199 (14) | 0.0105 (11) | 0.0385 (14) |
C31 | 0.0397 (13) | 0.0328 (12) | 0.0270 (11) | 0.0140 (10) | −0.0015 (9) | 0.0142 (10) |
C32 | 0.0471 (15) | 0.0266 (12) | 0.0293 (12) | 0.0136 (10) | −0.0121 (10) | 0.0007 (9) |
C33 | 0.0215 (10) | 0.0130 (8) | 0.0212 (9) | 0.0036 (7) | 0.0055 (7) | 0.0084 (7) |
C34 | 0.0204 (9) | 0.0129 (8) | 0.0180 (9) | 0.0050 (7) | 0.0073 (7) | 0.0074 (7) |
C35 | 0.0222 (10) | 0.0159 (9) | 0.0178 (9) | 0.0035 (7) | 0.0041 (7) | 0.0077 (7) |
C36 | 0.0216 (10) | 0.0170 (9) | 0.0210 (9) | 0.0049 (7) | 0.0062 (7) | 0.0118 (8) |
C37 | 0.0224 (10) | 0.0131 (8) | 0.0206 (9) | 0.0019 (7) | 0.0061 (7) | 0.0094 (7) |
C38 | 0.0194 (9) | 0.0170 (9) | 0.0171 (9) | 0.0027 (7) | 0.0064 (7) | 0.0091 (7) |
C39 | 0.0213 (10) | 0.0158 (9) | 0.0176 (9) | 0.0072 (7) | 0.0076 (7) | 0.0098 (7) |
C40 | 0.0261 (10) | 0.0159 (9) | 0.0261 (10) | 0.0020 (8) | 0.0015 (8) | 0.0131 (8) |
C41 | 0.0404 (13) | 0.0248 (10) | 0.0285 (11) | 0.0040 (9) | 0.0017 (9) | 0.0177 (9) |
C42 | 0.0335 (12) | 0.0189 (10) | 0.0347 (12) | 0.0025 (8) | −0.0026 (9) | 0.0158 (9) |
C43 | 0.0269 (11) | 0.0250 (11) | 0.0403 (12) | 0.0072 (9) | 0.0044 (9) | 0.0192 (10) |
C44 | 0.0204 (9) | 0.0152 (9) | 0.0203 (9) | 0.0011 (7) | 0.0037 (7) | 0.0099 (7) |
C45 | 0.0176 (9) | 0.0144 (8) | 0.0190 (9) | −0.0012 (7) | 0.0022 (7) | 0.0083 (7) |
C46 | 0.0167 (9) | 0.0139 (8) | 0.0214 (9) | 0.0010 (7) | 0.0016 (7) | 0.0082 (7) |
C47 | 0.0180 (9) | 0.0141 (8) | 0.0200 (9) | −0.0016 (7) | 0.0005 (7) | 0.0083 (7) |
C48 | 0.0237 (10) | 0.0162 (9) | 0.0179 (9) | −0.0001 (7) | 0.0027 (7) | 0.0076 (7) |
C49 | 0.0240 (10) | 0.0139 (9) | 0.0203 (9) | 0.0020 (7) | 0.0038 (7) | 0.0070 (8) |
C50 | 0.0228 (10) | 0.0146 (9) | 0.0203 (9) | 0.0011 (7) | 0.0016 (7) | 0.0097 (8) |
C51 | 0.0325 (11) | 0.0167 (9) | 0.0240 (10) | 0.0083 (8) | 0.0076 (8) | 0.0092 (8) |
C52 | 0.0287 (11) | 0.0252 (10) | 0.0287 (11) | 0.0093 (9) | 0.0074 (9) | 0.0102 (9) |
C53 | 0.0590 (16) | 0.0256 (11) | 0.0344 (12) | 0.0220 (11) | 0.0176 (11) | 0.0177 (10) |
C54 | 0.0362 (12) | 0.0166 (9) | 0.0268 (11) | 0.0042 (8) | 0.0077 (9) | 0.0050 (8) |
C55 | 0.0216 (10) | 0.0175 (9) | 0.0212 (9) | 0.0017 (7) | 0.0011 (7) | 0.0105 (8) |
C56 | 0.0198 (9) | 0.0130 (8) | 0.0228 (9) | 0.0028 (7) | 0.0035 (7) | 0.0104 (7) |
C57 | 0.0234 (10) | 0.0144 (8) | 0.0194 (9) | 0.0029 (7) | 0.0018 (7) | 0.0089 (7) |
C58 | 0.0234 (10) | 0.0151 (9) | 0.0197 (9) | 0.0056 (7) | 0.0051 (7) | 0.0089 (7) |
C59 | 0.0182 (9) | 0.0135 (8) | 0.0231 (10) | 0.0025 (7) | 0.0054 (7) | 0.0093 (7) |
C60 | 0.0213 (9) | 0.0116 (8) | 0.0197 (9) | 0.0041 (7) | 0.0030 (7) | 0.0072 (7) |
C61 | 0.0222 (10) | 0.0127 (8) | 0.0203 (9) | 0.0045 (7) | 0.0066 (7) | 0.0089 (7) |
C62 | 0.0260 (10) | 0.0209 (10) | 0.0207 (10) | 0.0012 (8) | 0.0052 (8) | 0.0108 (8) |
C63 | 0.0398 (13) | 0.0230 (10) | 0.0264 (11) | 0.0027 (9) | 0.0130 (9) | 0.0084 (9) |
C64 | 0.0345 (13) | 0.0478 (14) | 0.0345 (12) | 0.0054 (11) | 0.0052 (10) | 0.0292 (11) |
C65 | 0.0347 (12) | 0.0286 (11) | 0.0263 (11) | −0.0045 (9) | 0.0069 (9) | 0.0130 (9) |
C66 | 0.0187 (9) | 0.0133 (8) | 0.0192 (9) | 0.0039 (7) | 0.0040 (7) | 0.0065 (7) |
O1 | 0.0221 (7) | 0.0138 (6) | 0.0277 (7) | 0.0014 (5) | 0.0095 (6) | 0.0085 (6) |
O2 | 0.0216 (7) | 0.0144 (6) | 0.0175 (6) | 0.0036 (5) | 0.0044 (5) | 0.0074 (5) |
O3 | 0.0448 (9) | 0.0149 (6) | 0.0190 (7) | 0.0101 (6) | −0.0028 (6) | 0.0069 (6) |
O4 | 0.0290 (8) | 0.0132 (6) | 0.0222 (7) | 0.0058 (5) | 0.0003 (6) | 0.0076 (5) |
O5 | 0.0228 (7) | 0.0161 (6) | 0.0196 (6) | 0.0050 (5) | 0.0044 (5) | 0.0087 (5) |
O6 | 0.0275 (8) | 0.0149 (6) | 0.0218 (7) | −0.0008 (5) | 0.0099 (6) | 0.0061 (5) |
C67 | 0.0237 (14) | 0.0375 (19) | 0.0411 (14) | 0.0079 (12) | 0.0080 (11) | 0.0039 (15) |
Cl1A | 0.0476 (5) | 0.0357 (4) | 0.0414 (4) | 0.0128 (3) | −0.0073 (4) | 0.0124 (3) |
Cl2 | 0.0777 (9) | 0.0577 (5) | 0.1001 (15) | 0.0035 (5) | −0.0288 (10) | 0.0517 (10) |
C67A | 0.0237 (14) | 0.0375 (19) | 0.0411 (14) | 0.0079 (12) | 0.0080 (11) | 0.0039 (15) |
Cl1 | 0.0476 (5) | 0.0357 (4) | 0.0414 (4) | 0.0128 (3) | −0.0073 (4) | 0.0124 (3) |
Cl2A | 0.0777 (9) | 0.0577 (5) | 0.1001 (15) | 0.0035 (5) | −0.0288 (10) | 0.0517 (10) |
C68 | 0.0352 (19) | 0.0443 (17) | 0.0335 (18) | 0.0103 (15) | 0.0023 (13) | 0.0227 (15) |
Cl4A | 0.0647 (11) | 0.0412 (6) | 0.0415 (14) | 0.0122 (6) | −0.0001 (9) | 0.0222 (7) |
Cl3A | 0.0323 (13) | 0.0564 (17) | 0.0368 (16) | 0.0041 (10) | 0.0021 (11) | 0.0315 (15) |
C68A | 0.0352 (19) | 0.0443 (17) | 0.0335 (18) | 0.0103 (15) | 0.0023 (13) | 0.0227 (15) |
Cl4 | 0.0647 (11) | 0.0412 (6) | 0.0415 (14) | 0.0122 (6) | −0.0001 (9) | 0.0222 (7) |
Cl3 | 0.0427 (7) | 0.0389 (6) | 0.1090 (18) | 0.0102 (5) | 0.0034 (10) | 0.0162 (10) |
C1—C2 | 1.393 (3) | C36—C37 | 1.396 (3) |
C1—C6 | 1.401 (2) | C36—C40 | 1.533 (3) |
C1—O1 | 1.376 (2) | C37—H37 | 0.9500 |
C2—C3 | 1.394 (3) | C37—C38 | 1.401 (3) |
C2—C66 | 1.522 (2) | C38—C39 | 1.392 (3) |
C3—H3 | 0.9500 | C38—C44 | 1.518 (3) |
C3—C4 | 1.395 (3) | C39—O4 | 1.376 (2) |
C4—C5 | 1.394 (3) | C40—C41 | 1.533 (3) |
C4—C7 | 1.529 (3) | C40—C42 | 1.532 (3) |
C5—H5 | 0.9500 | C40—C43 | 1.542 (3) |
C5—C6 | 1.385 (3) | C41—H41A | 0.9800 |
C6—C11 | 1.514 (2) | C41—H41B | 0.9800 |
C7—C8 | 1.516 (3) | C41—H41C | 0.9800 |
C7—C8A | 1.531 (14) | C42—H42A | 0.9800 |
C7—C9 | 1.552 (3) | C42—H42B | 0.9800 |
C7—C9A | 1.432 (13) | C42—H42C | 0.9800 |
C7—C10 | 1.537 (3) | C43—H43A | 0.9800 |
C7—C10A | 1.580 (14) | C43—H43B | 0.9800 |
C8—H8A | 0.9800 | C43—H43C | 0.9800 |
C8—H8B | 0.9800 | C44—H44A | 0.9900 |
C8—H8C | 0.9800 | C44—H44B | 0.9900 |
C8A—H8AA | 0.9800 | C44—C45 | 1.523 (3) |
C8A—H8AB | 0.9800 | C45—C46 | 1.393 (3) |
C8A—H8AC | 0.9800 | C45—C50 | 1.397 (3) |
C9—H9A | 0.9800 | C46—C47 | 1.402 (3) |
C9—H9B | 0.9800 | C46—O5 | 1.389 (2) |
C9—H9C | 0.9800 | C47—C48 | 1.391 (3) |
C9A—H9AA | 0.9800 | C47—C55 | 1.526 (3) |
C9A—H9AB | 0.9800 | C48—H48 | 0.9500 |
C9A—H9AC | 0.9800 | C48—C49 | 1.398 (3) |
C10—H10A | 0.9800 | C49—C50 | 1.394 (3) |
C10—H10B | 0.9800 | C49—C51 | 1.538 (3) |
C10—H10C | 0.9800 | C50—H50 | 0.9500 |
C10A—H10D | 0.9800 | C51—C52 | 1.534 (3) |
C10A—H10E | 0.9800 | C51—C53 | 1.536 (3) |
C10A—H10F | 0.9800 | C51—C54 | 1.535 (3) |
C11—H11A | 0.9900 | C52—H52A | 0.9800 |
C11—H11B | 0.9900 | C52—H52B | 0.9800 |
C11—C12 | 1.517 (3) | C52—H52C | 0.9800 |
C12—C13 | 1.392 (3) | C53—H53A | 0.9800 |
C12—C17 | 1.396 (3) | C53—H53B | 0.9800 |
C13—H13 | 0.9500 | C53—H53C | 0.9800 |
C13—C14 | 1.394 (3) | C54—H54A | 0.9800 |
C14—C15 | 1.392 (3) | C54—H54B | 0.9800 |
C14—C18 | 1.538 (2) | C54—H54C | 0.9800 |
C15—H15 | 0.9500 | C55—H55A | 0.9900 |
C15—C16 | 1.398 (3) | C55—H55B | 0.9900 |
C16—C17 | 1.389 (3) | C55—C56 | 1.524 (3) |
C16—C22 | 1.526 (2) | C56—C57 | 1.392 (3) |
C17—O2 | 1.391 (2) | C56—C61 | 1.402 (3) |
C18—C19 | 1.541 (3) | C57—H57 | 0.9500 |
C18—C20 | 1.527 (3) | C57—C58 | 1.401 (3) |
C18—C21 | 1.535 (3) | C58—C59 | 1.395 (3) |
C19—H19A | 0.9800 | C58—C62 | 1.533 (3) |
C19—H19B | 0.9800 | C59—H59 | 0.9500 |
C19—H19C | 0.9800 | C59—C60 | 1.395 (3) |
C20—H20A | 0.9800 | C60—C61 | 1.390 (3) |
C20—H20B | 0.9800 | C60—C66 | 1.521 (2) |
C20—H20C | 0.9800 | C61—O6 | 1.385 (2) |
C21—H21A | 0.9800 | C62—C63 | 1.534 (3) |
C21—H21B | 0.9800 | C62—C64 | 1.534 (3) |
C21—H21C | 0.9800 | C62—C65 | 1.532 (3) |
C22—H22A | 0.9900 | C63—H63A | 0.9800 |
C22—H22B | 0.9900 | C63—H63B | 0.9800 |
C22—C23 | 1.528 (2) | C63—H63C | 0.9800 |
C23—C24 | 1.388 (3) | C64—H64A | 0.9800 |
C23—C28 | 1.399 (3) | C64—H64B | 0.9800 |
C24—H24 | 0.9500 | C64—H64C | 0.9800 |
C24—C25 | 1.402 (3) | C65—H65A | 0.9800 |
C25—C26 | 1.392 (3) | C65—H65B | 0.9800 |
C25—C29 | 1.533 (3) | C65—H65C | 0.9800 |
C26—H26 | 0.9500 | C66—H66A | 0.9900 |
C26—C27 | 1.397 (3) | C66—H66B | 0.9900 |
C27—C28 | 1.389 (3) | O1—H1 | 0.8400 |
C27—C33 | 1.522 (2) | O2—H2 | 0.8400 |
C28—O3 | 1.374 (2) | O3—H3A | 0.8400 |
C29—C30 | 1.531 (3) | O4—H4 | 0.8400 |
C29—C31 | 1.531 (3) | O5—H5A | 0.8400 |
C29—C32 | 1.542 (3) | O6—H6 | 0.8400 |
C30—H30A | 0.9800 | C67—H67A | 0.9900 |
C30—H30B | 0.9800 | C67—H67B | 0.9900 |
C30—H30C | 0.9800 | C67—Cl1A | 1.748 (17) |
C31—H31A | 0.9800 | C67—Cl2 | 1.742 (18) |
C31—H31B | 0.9800 | C67A—H67C | 0.9900 |
C31—H31C | 0.9800 | C67A—H67D | 0.9900 |
C32—H32A | 0.9800 | C67A—Cl1 | 1.755 (3) |
C32—H32B | 0.9800 | C67A—Cl2A | 1.745 (4) |
C32—H32C | 0.9800 | C68—H68A | 0.9900 |
C33—H33A | 0.9900 | C68—H68B | 0.9900 |
C33—H33B | 0.9900 | C68—Cl4A | 1.545 (15) |
C33—C34 | 1.524 (2) | C68—Cl3A | 1.449 (10) |
C34—C35 | 1.395 (3) | C68A—H68C | 0.9900 |
C34—C39 | 1.398 (3) | C68A—H68D | 0.9900 |
C35—H35 | 0.9500 | C68A—Cl4 | 1.812 (6) |
C35—C36 | 1.394 (3) | C68A—Cl3 | 1.740 (4) |
C2—C1—C6 | 120.82 (17) | C34—C35—H35 | 118.5 |
O1—C1—C2 | 122.28 (16) | C36—C35—C34 | 122.95 (18) |
O1—C1—C6 | 116.90 (16) | C36—C35—H35 | 118.5 |
C1—C2—C3 | 118.39 (16) | C35—C36—C37 | 117.15 (17) |
C1—C2—C66 | 121.66 (16) | C35—C36—C40 | 118.90 (17) |
C3—C2—C66 | 119.93 (17) | C37—C36—C40 | 123.94 (17) |
C2—C3—H3 | 118.7 | C36—C37—H37 | 118.9 |
C2—C3—C4 | 122.66 (17) | C36—C37—C38 | 122.19 (17) |
C4—C3—H3 | 118.7 | C38—C37—H37 | 118.9 |
C3—C4—C7 | 122.56 (17) | C37—C38—C44 | 121.44 (16) |
C5—C4—C3 | 116.76 (17) | C39—C38—C37 | 118.24 (17) |
C5—C4—C7 | 120.68 (16) | C39—C38—C44 | 120.27 (17) |
C4—C5—H5 | 118.6 | C38—C39—C34 | 121.69 (17) |
C6—C5—C4 | 122.82 (17) | O4—C39—C34 | 121.55 (16) |
C6—C5—H5 | 118.6 | O4—C39—C38 | 116.69 (17) |
C1—C6—C11 | 121.41 (16) | C36—C40—C41 | 109.20 (16) |
C5—C6—C1 | 118.50 (17) | C36—C40—C43 | 109.51 (16) |
C5—C6—C11 | 120.09 (16) | C41—C40—C43 | 109.46 (18) |
C4—C7—C8A | 107.2 (5) | C42—C40—C36 | 112.11 (16) |
C4—C7—C9 | 109.65 (18) | C42—C40—C41 | 108.73 (17) |
C4—C7—C10 | 108.95 (18) | C42—C40—C43 | 107.79 (17) |
C4—C7—C10A | 105.8 (5) | C40—C41—H41A | 109.5 |
C8—C7—C4 | 113.47 (17) | C40—C41—H41B | 109.5 |
C8—C7—C9 | 107.8 (2) | C40—C41—H41C | 109.5 |
C8—C7—C10 | 109.1 (2) | H41A—C41—H41B | 109.5 |
C8A—C7—C10A | 106.6 (8) | H41A—C41—H41C | 109.5 |
C9A—C7—C4 | 114.3 (5) | H41B—C41—H41C | 109.5 |
C9A—C7—C8A | 112.6 (8) | C40—C42—H42A | 109.5 |
C9A—C7—C10A | 109.9 (8) | C40—C42—H42B | 109.5 |
C10—C7—C9 | 107.8 (2) | C40—C42—H42C | 109.5 |
C7—C8—H8A | 109.5 | H42A—C42—H42B | 109.5 |
C7—C8—H8B | 109.5 | H42A—C42—H42C | 109.5 |
C7—C8—H8C | 109.5 | H42B—C42—H42C | 109.5 |
H8A—C8—H8B | 109.5 | C40—C43—H43A | 109.5 |
H8A—C8—H8C | 109.5 | C40—C43—H43B | 109.5 |
H8B—C8—H8C | 109.5 | C40—C43—H43C | 109.5 |
C7—C8A—H8AA | 109.5 | H43A—C43—H43B | 109.5 |
C7—C8A—H8AB | 109.5 | H43A—C43—H43C | 109.5 |
C7—C8A—H8AC | 109.5 | H43B—C43—H43C | 109.5 |
H8AA—C8A—H8AB | 109.5 | C38—C44—H44A | 109.2 |
H8AA—C8A—H8AC | 109.5 | C38—C44—H44B | 109.2 |
H8AB—C8A—H8AC | 109.5 | C38—C44—C45 | 111.87 (15) |
C7—C9—H9A | 109.5 | H44A—C44—H44B | 107.9 |
C7—C9—H9B | 109.5 | C45—C44—H44A | 109.2 |
C7—C9—H9C | 109.5 | C45—C44—H44B | 109.2 |
H9A—C9—H9B | 109.5 | C46—C45—C44 | 123.37 (16) |
H9A—C9—H9C | 109.5 | C46—C45—C50 | 117.93 (17) |
H9B—C9—H9C | 109.5 | C50—C45—C44 | 118.66 (16) |
C7—C9A—H9AA | 109.5 | C45—C46—C47 | 121.71 (17) |
C7—C9A—H9AB | 109.5 | O5—C46—C45 | 121.06 (17) |
C7—C9A—H9AC | 109.5 | O5—C46—C47 | 117.23 (16) |
H9AA—C9A—H9AB | 109.5 | C46—C47—C55 | 121.22 (16) |
H9AA—C9A—H9AC | 109.5 | C48—C47—C46 | 117.93 (17) |
H9AB—C9A—H9AC | 109.5 | C48—C47—C55 | 120.85 (17) |
C7—C10—H10A | 109.5 | C47—C48—H48 | 118.7 |
C7—C10—H10B | 109.5 | C47—C48—C49 | 122.64 (18) |
C7—C10—H10C | 109.5 | C49—C48—H48 | 118.7 |
H10A—C10—H10B | 109.5 | C48—C49—C51 | 120.35 (17) |
H10A—C10—H10C | 109.5 | C50—C49—C48 | 117.12 (17) |
H10B—C10—H10C | 109.5 | C50—C49—C51 | 122.53 (17) |
C7—C10A—H10D | 109.5 | C45—C50—H50 | 118.7 |
C7—C10A—H10E | 109.5 | C49—C50—C45 | 122.66 (17) |
C7—C10A—H10F | 109.5 | C49—C50—H50 | 118.7 |
H10D—C10A—H10E | 109.5 | C52—C51—C49 | 109.27 (16) |
H10D—C10A—H10F | 109.5 | C52—C51—C53 | 108.23 (19) |
H10E—C10A—H10F | 109.5 | C52—C51—C54 | 109.85 (17) |
C6—C11—H11A | 108.7 | C53—C51—C49 | 112.07 (17) |
C6—C11—H11B | 108.7 | C54—C51—C49 | 108.91 (17) |
C6—C11—C12 | 114.35 (15) | C54—C51—C53 | 108.50 (18) |
H11A—C11—H11B | 107.6 | C51—C52—H52A | 109.5 |
C12—C11—H11A | 108.7 | C51—C52—H52B | 109.5 |
C12—C11—H11B | 108.7 | C51—C52—H52C | 109.5 |
C13—C12—C11 | 120.21 (16) | H52A—C52—H52B | 109.5 |
C13—C12—C17 | 117.31 (17) | H52A—C52—H52C | 109.5 |
C17—C12—C11 | 122.46 (16) | H52B—C52—H52C | 109.5 |
C12—C13—H13 | 118.6 | C51—C53—H53A | 109.5 |
C12—C13—C14 | 122.83 (17) | C51—C53—H53B | 109.5 |
C14—C13—H13 | 118.6 | C51—C53—H53C | 109.5 |
C13—C14—C18 | 118.83 (16) | H53A—C53—H53B | 109.5 |
C15—C14—C13 | 117.66 (17) | H53A—C53—H53C | 109.5 |
C15—C14—C18 | 123.49 (17) | H53B—C53—H53C | 109.5 |
C14—C15—H15 | 119.2 | C51—C54—H54A | 109.5 |
C14—C15—C16 | 121.69 (18) | C51—C54—H54B | 109.5 |
C16—C15—H15 | 119.2 | C51—C54—H54C | 109.5 |
C15—C16—C22 | 119.84 (17) | H54A—C54—H54B | 109.5 |
C17—C16—C15 | 118.31 (17) | H54A—C54—H54C | 109.5 |
C17—C16—C22 | 121.83 (16) | H54B—C54—H54C | 109.5 |
C16—C17—C12 | 122.13 (17) | C47—C55—H55A | 108.3 |
C16—C17—O2 | 117.90 (16) | C47—C55—H55B | 108.3 |
O2—C17—C12 | 119.86 (16) | H55A—C55—H55B | 107.4 |
C14—C18—C19 | 108.85 (15) | C56—C55—C47 | 115.93 (16) |
C20—C18—C14 | 112.14 (16) | C56—C55—H55A | 108.3 |
C20—C18—C19 | 108.62 (16) | C56—C55—H55B | 108.3 |
C20—C18—C21 | 108.02 (17) | C57—C56—C55 | 121.07 (17) |
C21—C18—C14 | 109.03 (15) | C57—C56—C61 | 117.29 (17) |
C21—C18—C19 | 110.17 (16) | C61—C56—C55 | 121.59 (17) |
C18—C19—H19A | 109.5 | C56—C57—H57 | 118.5 |
C18—C19—H19B | 109.5 | C56—C57—C58 | 123.09 (17) |
C18—C19—H19C | 109.5 | C58—C57—H57 | 118.5 |
H19A—C19—H19B | 109.5 | C57—C58—C62 | 120.40 (17) |
H19A—C19—H19C | 109.5 | C59—C58—C57 | 117.01 (17) |
H19B—C19—H19C | 109.5 | C59—C58—C62 | 122.58 (17) |
C18—C20—H20A | 109.5 | C58—C59—H59 | 119.0 |
C18—C20—H20B | 109.5 | C58—C59—C60 | 122.07 (18) |
C18—C20—H20C | 109.5 | C60—C59—H59 | 119.0 |
H20A—C20—H20B | 109.5 | C59—C60—C66 | 120.33 (17) |
H20A—C20—H20C | 109.5 | C61—C60—C59 | 118.56 (17) |
H20B—C20—H20C | 109.5 | C61—C60—C66 | 121.10 (17) |
C18—C21—H21A | 109.5 | C60—C61—C56 | 121.69 (17) |
C18—C21—H21B | 109.5 | O6—C61—C56 | 121.83 (17) |
C18—C21—H21C | 109.5 | O6—C61—C60 | 116.48 (16) |
H21A—C21—H21B | 109.5 | C58—C62—C63 | 110.27 (16) |
H21A—C21—H21C | 109.5 | C58—C62—C64 | 108.69 (17) |
H21B—C21—H21C | 109.5 | C63—C62—C64 | 108.63 (18) |
C16—C22—H22A | 108.8 | C65—C62—C58 | 112.68 (17) |
C16—C22—H22B | 108.8 | C65—C62—C63 | 108.14 (18) |
C16—C22—C23 | 113.70 (15) | C65—C62—C64 | 108.35 (18) |
H22A—C22—H22B | 107.7 | C62—C63—H63A | 109.5 |
C23—C22—H22A | 108.8 | C62—C63—H63B | 109.5 |
C23—C22—H22B | 108.8 | C62—C63—H63C | 109.5 |
C24—C23—C22 | 120.33 (16) | H63A—C63—H63B | 109.5 |
C24—C23—C28 | 117.69 (17) | H63A—C63—H63C | 109.5 |
C28—C23—C22 | 121.97 (17) | H63B—C63—H63C | 109.5 |
C23—C24—H24 | 118.6 | C62—C64—H64A | 109.5 |
C23—C24—C25 | 122.71 (17) | C62—C64—H64B | 109.5 |
C25—C24—H24 | 118.6 | C62—C64—H64C | 109.5 |
C24—C25—C29 | 119.67 (17) | H64A—C64—H64B | 109.5 |
C26—C25—C24 | 117.39 (17) | H64A—C64—H64C | 109.5 |
C26—C25—C29 | 122.93 (17) | H64B—C64—H64C | 109.5 |
C25—C26—H26 | 119.1 | C62—C65—H65A | 109.5 |
C25—C26—C27 | 121.87 (17) | C62—C65—H65B | 109.5 |
C27—C26—H26 | 119.1 | C62—C65—H65C | 109.5 |
C26—C27—C33 | 120.71 (17) | H65A—C65—H65B | 109.5 |
C28—C27—C26 | 118.58 (17) | H65A—C65—H65C | 109.5 |
C28—C27—C33 | 120.66 (17) | H65B—C65—H65C | 109.5 |
C27—C28—C23 | 121.75 (17) | C2—C66—H66A | 108.5 |
O3—C28—C23 | 121.53 (17) | C2—C66—H66B | 108.5 |
O3—C28—C27 | 116.72 (16) | C60—C66—C2 | 115.17 (15) |
C25—C29—C32 | 108.86 (17) | C60—C66—H66A | 108.5 |
C30—C29—C25 | 108.97 (18) | C60—C66—H66B | 108.5 |
C30—C29—C32 | 109.7 (2) | H66A—C66—H66B | 107.5 |
C31—C29—C25 | 112.36 (17) | C1—O1—H1 | 109.5 |
C31—C29—C30 | 109.29 (19) | C17—O2—H2 | 109.5 |
C31—C29—C32 | 107.65 (18) | C28—O3—H3A | 109.5 |
C29—C30—H30A | 109.5 | C39—O4—H4 | 109.5 |
C29—C30—H30B | 109.5 | C46—O5—H5A | 109.5 |
C29—C30—H30C | 109.5 | C61—O6—H6 | 109.5 |
H30A—C30—H30B | 109.5 | H67A—C67—H67B | 107.7 |
H30A—C30—H30C | 109.5 | Cl1A—C67—H67A | 108.9 |
H30B—C30—H30C | 109.5 | Cl1A—C67—H67B | 108.9 |
C29—C31—H31A | 109.5 | Cl2—C67—H67A | 108.9 |
C29—C31—H31B | 109.5 | Cl2—C67—H67B | 108.9 |
C29—C31—H31C | 109.5 | Cl2—C67—Cl1A | 113.5 (14) |
H31A—C31—H31B | 109.5 | H67C—C67A—H67D | 108.0 |
H31A—C31—H31C | 109.5 | Cl1—C67A—H67C | 109.4 |
H31B—C31—H31C | 109.5 | Cl1—C67A—H67D | 109.4 |
C29—C32—H32A | 109.5 | Cl2A—C67A—H67C | 109.4 |
C29—C32—H32B | 109.5 | Cl2A—C67A—H67D | 109.4 |
C29—C32—H32C | 109.5 | Cl2A—C67A—Cl1 | 111.16 (19) |
H32A—C32—H32B | 109.5 | H68A—C68—H68B | 104.5 |
H32A—C32—H32C | 109.5 | Cl4A—C68—H68A | 101.2 |
H32B—C32—H32C | 109.5 | Cl4A—C68—H68B | 101.2 |
C27—C33—H33A | 108.2 | Cl3A—C68—H68A | 101.2 |
C27—C33—H33B | 108.2 | Cl3A—C68—H68B | 101.2 |
C27—C33—C34 | 116.15 (15) | Cl3A—C68—Cl4A | 143.2 (8) |
H33A—C33—H33B | 107.4 | H68C—C68A—H68D | 108.0 |
C34—C33—H33A | 108.2 | Cl4—C68A—H68C | 109.4 |
C34—C33—H33B | 108.2 | Cl4—C68A—H68D | 109.4 |
C35—C34—C33 | 119.33 (17) | Cl3—C68A—H68C | 109.4 |
C35—C34—C39 | 117.69 (17) | Cl3—C68A—H68D | 109.4 |
C39—C34—C33 | 122.89 (16) | Cl3—C68A—Cl4 | 111.0 (3) |
C1—C2—C3—C4 | −0.2 (3) | C33—C34—C35—C36 | 175.71 (17) |
C1—C2—C66—C60 | −79.6 (2) | C33—C34—C39—C38 | −173.24 (17) |
C1—C6—C11—C12 | −84.5 (2) | C33—C34—C39—O4 | 3.7 (3) |
C2—C1—C6—C5 | −1.9 (3) | C34—C35—C36—C37 | −1.1 (3) |
C2—C1—C6—C11 | 178.84 (17) | C34—C35—C36—C40 | 179.68 (18) |
C2—C3—C4—C5 | −1.8 (3) | C35—C34—C39—C38 | 3.3 (3) |
C2—C3—C4—C7 | 179.25 (18) | C35—C34—C39—O4 | −179.71 (16) |
C3—C2—C66—C60 | 101.9 (2) | C35—C36—C37—C38 | 0.9 (3) |
C3—C4—C5—C6 | 1.9 (3) | C35—C36—C40—C41 | −58.4 (2) |
C3—C4—C7—C8 | −9.5 (3) | C35—C36—C40—C42 | −178.96 (18) |
C3—C4—C7—C8A | −48.9 (6) | C35—C36—C40—C43 | 61.4 (2) |
C3—C4—C7—C9 | −130.0 (2) | C36—C37—C38—C39 | 1.3 (3) |
C3—C4—C7—C9A | −174.4 (7) | C36—C37—C38—C44 | −176.40 (17) |
C3—C4—C7—C10 | 112.3 (2) | C37—C36—C40—C41 | 122.4 (2) |
C3—C4—C7—C10A | 64.6 (6) | C37—C36—C40—C42 | 1.9 (3) |
C4—C5—C6—C1 | −0.1 (3) | C37—C36—C40—C43 | −117.7 (2) |
C4—C5—C6—C11 | 179.08 (17) | C37—C38—C39—C34 | −3.5 (3) |
C5—C4—C7—C8 | 171.6 (2) | C37—C38—C39—O4 | 179.43 (16) |
C5—C4—C7—C8A | 132.2 (6) | C37—C38—C44—C45 | 99.1 (2) |
C5—C4—C7—C9 | 51.1 (3) | C38—C44—C45—C46 | 97.3 (2) |
C5—C4—C7—C9A | 6.6 (7) | C38—C44—C45—C50 | −80.6 (2) |
C5—C4—C7—C10 | −66.7 (3) | C39—C34—C35—C36 | −1.0 (3) |
C5—C4—C7—C10A | −114.4 (6) | C39—C38—C44—C45 | −78.5 (2) |
C5—C6—C11—C12 | 96.3 (2) | C40—C36—C37—C38 | −179.87 (18) |
C6—C1—C2—C3 | 2.1 (3) | C44—C38—C39—C34 | 174.22 (17) |
C6—C1—C2—C66 | −176.41 (17) | C44—C38—C39—O4 | −2.9 (3) |
C6—C11—C12—C13 | −90.7 (2) | C44—C45—C46—C47 | −177.82 (17) |
C6—C11—C12—C17 | 91.2 (2) | C44—C45—C46—O5 | 1.8 (3) |
C7—C4—C5—C6 | −179.05 (17) | C44—C45—C50—C49 | 177.04 (18) |
C11—C12—C13—C14 | −177.97 (17) | C45—C46—C47—C48 | 0.2 (3) |
C11—C12—C17—C16 | −179.61 (17) | C45—C46—C47—C55 | −179.03 (17) |
C11—C12—C17—O2 | 4.2 (3) | C46—C45—C50—C49 | −1.0 (3) |
C12—C13—C14—C15 | −1.9 (3) | C46—C47—C48—C49 | 0.3 (3) |
C12—C13—C14—C18 | 176.48 (17) | C46—C47—C55—C56 | −100.3 (2) |
C13—C12—C17—C16 | 2.2 (3) | C47—C48—C49—C50 | −1.1 (3) |
C13—C12—C17—O2 | −173.90 (16) | C47—C48—C49—C51 | 179.76 (18) |
C13—C14—C15—C16 | 1.3 (3) | C47—C55—C56—C57 | −116.4 (2) |
C13—C14—C18—C19 | −61.6 (2) | C47—C55—C56—C61 | 66.0 (2) |
C13—C14—C18—C20 | 178.17 (17) | C48—C47—C55—C56 | 80.5 (2) |
C13—C14—C18—C21 | 58.6 (2) | C48—C49—C50—C45 | 1.5 (3) |
C14—C15—C16—C17 | 1.0 (3) | C48—C49—C51—C52 | −55.4 (2) |
C14—C15—C16—C22 | 179.31 (17) | C48—C49—C51—C53 | −175.3 (2) |
C15—C14—C18—C19 | 116.7 (2) | C48—C49—C51—C54 | 64.6 (2) |
C15—C14—C18—C20 | −3.5 (3) | C50—C45—C46—C47 | 0.1 (3) |
C15—C14—C18—C21 | −123.08 (19) | C50—C45—C46—O5 | 179.77 (16) |
C15—C16—C17—C12 | −2.8 (3) | C50—C49—C51—C52 | 125.5 (2) |
C15—C16—C17—O2 | 173.37 (16) | C50—C49—C51—C53 | 5.6 (3) |
C15—C16—C22—C23 | 91.3 (2) | C50—C49—C51—C54 | −114.5 (2) |
C16—C22—C23—C24 | −101.5 (2) | C51—C49—C50—C45 | −179.41 (18) |
C16—C22—C23—C28 | 77.2 (2) | C55—C47—C48—C49 | 179.54 (18) |
C17—C12—C13—C14 | 0.2 (3) | C55—C56—C57—C58 | −178.01 (17) |
C17—C16—C22—C23 | −90.4 (2) | C55—C56—C61—C60 | −177.41 (17) |
C18—C14—C15—C16 | −177.04 (17) | C55—C56—C61—O6 | 2.6 (3) |
C22—C16—C17—C12 | 178.88 (17) | C56—C57—C58—C59 | −3.6 (3) |
C22—C16—C17—O2 | −4.9 (3) | C56—C57—C58—C62 | 174.91 (17) |
C22—C23—C24—C25 | 177.87 (17) | C57—C56—C61—C60 | 5.0 (3) |
C22—C23—C28—C27 | −177.43 (17) | C57—C56—C61—O6 | −175.01 (16) |
C22—C23—C28—O3 | 3.1 (3) | C57—C58—C59—C60 | 3.1 (3) |
C23—C24—C25—C26 | 0.4 (3) | C57—C58—C62—C63 | 57.9 (2) |
C23—C24—C25—C29 | −178.64 (18) | C57—C58—C62—C64 | −61.1 (2) |
C24—C23—C28—C27 | 1.4 (3) | C57—C58—C62—C65 | 178.83 (18) |
C24—C23—C28—O3 | −178.15 (17) | C58—C59—C60—C61 | 1.1 (3) |
C24—C25—C26—C27 | −0.3 (3) | C58—C59—C60—C66 | −178.08 (17) |
C24—C25—C29—C30 | −61.8 (2) | C59—C58—C62—C63 | −123.7 (2) |
C24—C25—C29—C31 | 176.97 (18) | C59—C58—C62—C64 | 117.3 (2) |
C24—C25—C29—C32 | 57.8 (2) | C59—C58—C62—C65 | −2.8 (3) |
C25—C26—C27—C28 | 0.7 (3) | C59—C60—C61—C56 | −5.4 (3) |
C25—C26—C27—C33 | −176.52 (17) | C59—C60—C61—O6 | 174.61 (16) |
C26—C25—C29—C30 | 119.2 (2) | C59—C60—C66—C2 | −80.0 (2) |
C26—C25—C29—C31 | −2.0 (3) | C61—C56—C57—C58 | −0.4 (3) |
C26—C25—C29—C32 | −121.2 (2) | C61—C60—C66—C2 | 100.8 (2) |
C26—C27—C28—C23 | −1.2 (3) | C62—C58—C59—C60 | −175.28 (17) |
C26—C27—C28—O3 | 178.29 (16) | C66—C2—C3—C4 | 178.34 (17) |
C26—C27—C33—C34 | −90.8 (2) | C66—C60—C61—C56 | 173.86 (17) |
C27—C33—C34—C35 | 97.3 (2) | C66—C60—C61—O6 | −6.2 (3) |
C27—C33—C34—C39 | −86.2 (2) | O1—C1—C2—C3 | −177.71 (17) |
C28—C23—C24—C25 | −0.9 (3) | O1—C1—C2—C66 | 3.8 (3) |
C28—C27—C33—C34 | 92.1 (2) | O1—C1—C6—C5 | 177.88 (16) |
C29—C25—C26—C27 | 178.75 (18) | O1—C1—C6—C11 | −1.3 (3) |
C33—C27—C28—C23 | 175.96 (17) | O5—C46—C47—C48 | −179.44 (16) |
C33—C27—C28—O3 | −4.5 (3) | O5—C46—C47—C55 | 1.3 (3) |
C66H84O6·3(C6H6) | Z = 2 |
Mr = 1207.65 | F(000) = 1308 |
Triclinic, P1 | Dx = 1.135 Mg m−3 |
a = 13.5391 (8) Å | Cu Kα radiation, λ = 1.54184 Å |
b = 14.7702 (6) Å | Cell parameters from 11593 reflections |
c = 19.045 (1) Å | θ = 3.1–76.9° |
α = 80.680 (4)° | µ = 0.54 mm−1 |
β = 72.393 (5)° | T = 100 K |
γ = 78.191 (4)° | Plate, colourless |
V = 3532.8 (3) Å3 | 0.32 × 0.12 × 0.08 mm |
SuperNova, Dual, Cu at home/near, Atlas diffractometer | 23648 measured reflections |
Radiation source: micro-focus sealed X-ray tube, SuperNova (Cu) X-ray Source | 23648 independent reflections |
Mirror monochromator | 17758 reflections with I > 2σ(I) |
Detector resolution: 5.2195 pixels mm-1 | θmax = 70.1°, θmin = 2.5° |
ω scans | h = −16→16 |
Absorption correction: multi-scan CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. | k = −17→18 |
Tmin = 0.906, Tmax = 1.000 | l = −23→23 |
Refinement on F2 | Primary atom site location: dual |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.046 | H-atom parameters constrained |
wR(F2) = 0.131 | w = 1/[σ2(Fo2) + (0.0887P)2] where P = (Fo2 + 2Fc2)/3 |
S = 0.99 | (Δ/σ)max < 0.001 |
23648 reflections | Δρmax = 0.34 e Å−3 |
919 parameters | Δρmin = −0.36 e Å−3 |
60 restraints |
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. Refined as a 2-component twin. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
O1 | 0.70488 (9) | 0.41188 (8) | 0.26364 (7) | 0.0188 (2) | |
H1 | 0.668091 | 0.407804 | 0.236173 | 0.028* | |
O2 | 0.57796 (11) | 0.37530 (9) | 0.19555 (8) | 0.0250 (3) | |
H2 | 0.533535 | 0.413636 | 0.178592 | 0.037* | |
O3 | 0.44108 (10) | 0.50493 (9) | 0.14595 (7) | 0.0229 (3) | |
H3 | 0.437938 | 0.562945 | 0.138569 | 0.034* | |
O4 | 0.42488 (9) | 0.68263 (8) | 0.16320 (7) | 0.0199 (2) | |
H4 | 0.418410 | 0.657149 | 0.206751 | 0.030* | |
O5 | 0.38543 (10) | 0.60012 (9) | 0.30023 (7) | 0.0239 (3) | |
H5 | 0.425893 | 0.562712 | 0.321408 | 0.036* | |
O6 | 0.52120 (10) | 0.47473 (9) | 0.35239 (7) | 0.0237 (3) | |
H6 | 0.582115 | 0.450328 | 0.330182 | 0.036* | |
C1 | 0.73898 (12) | 0.32334 (11) | 0.29469 (10) | 0.0163 (3) | |
C2 | 0.73226 (12) | 0.30871 (12) | 0.37004 (9) | 0.0169 (3) | |
C3 | 0.76790 (13) | 0.21937 (12) | 0.39972 (10) | 0.0188 (3) | |
H3A | 0.763379 | 0.208611 | 0.451061 | 0.023* | |
C4 | 0.80994 (13) | 0.14539 (12) | 0.35635 (10) | 0.0200 (3) | |
C5 | 0.81564 (13) | 0.16379 (12) | 0.28111 (10) | 0.0195 (3) | |
H5A | 0.844752 | 0.114650 | 0.250525 | 0.023* | |
C6 | 0.78033 (12) | 0.25138 (12) | 0.24908 (10) | 0.0178 (3) | |
C7 | 0.84874 (14) | 0.04650 (12) | 0.38800 (11) | 0.0228 (4) | |
C8 | 0.82445 (16) | 0.03755 (14) | 0.47260 (11) | 0.0299 (4) | |
H8A | 0.860946 | 0.079616 | 0.486612 | 0.045* | |
H8B | 0.848335 | −0.026673 | 0.490801 | 0.045* | |
H8C | 0.748541 | 0.053999 | 0.494478 | 0.045* | |
C9 | 0.96788 (15) | 0.02172 (13) | 0.35413 (12) | 0.0280 (4) | |
H9A | 0.983784 | 0.026844 | 0.300042 | 0.042* | |
H9B | 0.992399 | −0.042145 | 0.372743 | 0.042* | |
H9C | 1.003502 | 0.064643 | 0.367981 | 0.042* | |
C10 | 0.79362 (17) | −0.02280 (13) | 0.36773 (14) | 0.0338 (5) | |
H10A | 0.717314 | −0.005045 | 0.386667 | 0.051* | |
H10B | 0.815439 | −0.085525 | 0.389888 | 0.051* | |
H10C | 0.812995 | −0.021960 | 0.313740 | 0.051* | |
C11 | 0.78438 (13) | 0.26527 (12) | 0.16750 (10) | 0.0191 (3) | |
H11A | 0.850229 | 0.228641 | 0.139518 | 0.023* | |
H11B | 0.786038 | 0.331703 | 0.148965 | 0.023* | |
C12 | 0.69147 (14) | 0.23637 (12) | 0.15248 (9) | 0.0187 (3) | |
C13 | 0.70469 (14) | 0.15293 (12) | 0.12224 (10) | 0.0223 (4) | |
H13 | 0.772208 | 0.115315 | 0.110935 | 0.027* | |
C14 | 0.62159 (15) | 0.12339 (13) | 0.10821 (11) | 0.0246 (4) | |
C15 | 0.52347 (14) | 0.17904 (12) | 0.12744 (10) | 0.0210 (3) | |
H15 | 0.465590 | 0.159356 | 0.119384 | 0.025* | |
C16 | 0.50615 (14) | 0.26235 (12) | 0.15796 (9) | 0.0180 (3) | |
C17 | 0.59212 (14) | 0.29094 (11) | 0.16856 (9) | 0.0183 (3) | |
C18 | 0.6205 (13) | 0.0210 (5) | 0.1006 (8) | 0.033 (5) | 0.139 (4) |
C19 | 0.7039 (18) | 0.0093 (13) | 0.0263 (10) | 0.055 (6) | 0.139 (4) |
H19A | 0.686568 | 0.059076 | −0.010934 | 0.082* | 0.139 (4) |
H19B | 0.705773 | −0.051148 | 0.010575 | 0.082* | 0.139 (4) |
H19C | 0.772761 | 0.012460 | 0.031764 | 0.082* | 0.139 (4) |
C20 | 0.6611 (14) | −0.0532 (10) | 0.1564 (10) | 0.043 (4) | 0.139 (4) |
H20A | 0.737148 | −0.056684 | 0.146050 | 0.065* | 0.139 (4) |
H20B | 0.645962 | −0.113766 | 0.151818 | 0.065* | 0.139 (4) |
H20C | 0.626151 | −0.036488 | 0.206753 | 0.065* | 0.139 (4) |
C21 | 0.5156 (18) | −0.0058 (15) | 0.0979 (15) | 0.062 (6) | 0.139 (4) |
H21A | 0.467664 | −0.010516 | 0.148076 | 0.093* | 0.139 (4) |
H21B | 0.530728 | −0.065730 | 0.077833 | 0.093* | 0.139 (4) |
H21C | 0.482743 | 0.042188 | 0.066150 | 0.093* | 0.139 (4) |
C22 | 0.39707 (13) | 0.31927 (12) | 0.17804 (10) | 0.0188 (3) | |
H22A | 0.390247 | 0.355137 | 0.219378 | 0.023* | |
H22B | 0.344930 | 0.276521 | 0.195698 | 0.023* | |
C23 | 0.37169 (13) | 0.38629 (12) | 0.11395 (9) | 0.0173 (3) | |
C24 | 0.32535 (13) | 0.35797 (11) | 0.06691 (10) | 0.0177 (3) | |
H24 | 0.309860 | 0.296544 | 0.075844 | 0.021* | |
C25 | 0.30081 (13) | 0.41669 (12) | 0.00700 (10) | 0.0178 (3) | |
C26 | 0.32155 (13) | 0.50783 (12) | −0.00304 (9) | 0.0179 (3) | |
H26 | 0.304542 | 0.549324 | −0.042910 | 0.022* | |
C27 | 0.36625 (13) | 0.53982 (11) | 0.04338 (9) | 0.0169 (3) | |
C28 | 0.39321 (12) | 0.47708 (12) | 0.10068 (9) | 0.0168 (3) | |
C29 | 0.24701 (14) | 0.38347 (12) | −0.04219 (10) | 0.0210 (4) | |
C30 | 0.2901 (2) | 0.28091 (15) | −0.05470 (15) | 0.0452 (6) | |
H30A | 0.366559 | 0.272937 | −0.075977 | 0.068* | |
H30B | 0.258135 | 0.262487 | −0.088832 | 0.068* | |
H30C | 0.273238 | 0.241926 | −0.007266 | 0.068* | |
C31 | 0.12988 (18) | 0.3938 (2) | −0.00407 (15) | 0.0499 (7) | |
H31A | 0.118087 | 0.359178 | 0.045363 | 0.075* | |
H31B | 0.095136 | 0.369260 | −0.033426 | 0.075* | |
H31C | 0.100830 | 0.459773 | 0.000449 | 0.075* | |
C32 | 0.2649 (2) | 0.43922 (16) | −0.11821 (12) | 0.0391 (5) | |
H32A | 0.234108 | 0.504658 | −0.112646 | 0.059* | |
H32B | 0.231495 | 0.414686 | −0.148494 | 0.059* | |
H32C | 0.340456 | 0.434228 | −0.142431 | 0.059* | |
C33 | 0.38434 (13) | 0.64047 (11) | 0.03260 (9) | 0.0181 (3) | |
H33A | 0.455882 | 0.641160 | 0.035665 | 0.022* | |
H33B | 0.380347 | 0.668586 | −0.017516 | 0.022* | |
C34 | 0.30455 (13) | 0.69920 (11) | 0.09001 (9) | 0.0172 (3) | |
C35 | 0.20594 (14) | 0.73680 (11) | 0.07978 (10) | 0.0186 (3) | |
H35 | 0.190971 | 0.725893 | 0.036543 | 0.022* | |
C36 | 0.12886 (14) | 0.78958 (11) | 0.13044 (10) | 0.0196 (3) | |
C37 | 0.15331 (14) | 0.80380 (11) | 0.19377 (10) | 0.0191 (3) | |
H37 | 0.101520 | 0.839054 | 0.229505 | 0.023* | |
C38 | 0.25066 (13) | 0.76821 (11) | 0.20632 (10) | 0.0179 (3) | |
C39 | 0.32613 (13) | 0.71666 (11) | 0.15310 (10) | 0.0170 (3) | |
C40 | 0.01986 (14) | 0.83066 (13) | 0.12029 (11) | 0.0233 (4) | |
C41 | 0.01095 (16) | 0.81474 (15) | 0.04492 (12) | 0.0318 (4) | |
H41A | 0.063919 | 0.843530 | 0.005170 | 0.048* | |
H41B | −0.059289 | 0.842724 | 0.040349 | 0.048* | |
H41C | 0.022536 | 0.747790 | 0.041126 | 0.048* | |
C42 | −0.00216 (16) | 0.93622 (14) | 0.12538 (13) | 0.0314 (4) | |
H42A | 0.001601 | 0.947946 | 0.173626 | 0.047* | |
H42B | −0.072431 | 0.962066 | 0.119897 | 0.047* | |
H42C | 0.050348 | 0.965845 | 0.085846 | 0.047* | |
C43 | −0.06295 (15) | 0.78401 (16) | 0.18130 (13) | 0.0345 (5) | |
H43A | −0.048761 | 0.716888 | 0.177747 | 0.052* | |
H43B | −0.132911 | 0.809976 | 0.175266 | 0.052* | |
H43C | −0.060111 | 0.795364 | 0.229893 | 0.052* | |
C44 | 0.27162 (14) | 0.78499 (11) | 0.27705 (10) | 0.0186 (3) | |
H44A | 0.348051 | 0.782703 | 0.267726 | 0.022* | |
H44B | 0.236043 | 0.848162 | 0.289773 | 0.022* | |
C45 | 0.29023 (13) | 0.62425 (12) | 0.35121 (10) | 0.0177 (3) | |
C46 | 0.23398 (13) | 0.71444 (11) | 0.34291 (10) | 0.0178 (3) | |
C47 | 0.13865 (13) | 0.73699 (12) | 0.39557 (10) | 0.0187 (3) | |
H47 | 0.099822 | 0.797912 | 0.390975 | 0.022* | |
C48 | 0.09746 (13) | 0.67357 (12) | 0.45515 (10) | 0.0185 (3) | |
C49 | 0.15576 (13) | 0.58448 (12) | 0.45997 (10) | 0.0182 (3) | |
H49 | 0.129365 | 0.540320 | 0.499931 | 0.022* | |
C50 | 0.25170 (13) | 0.55762 (11) | 0.40820 (9) | 0.0168 (3) | |
C51 | −0.01141 (14) | 0.70179 (12) | 0.50837 (10) | 0.0206 (3) | |
C52 | −0.09329 (14) | 0.71401 (15) | 0.46507 (11) | 0.0279 (4) | |
H52A | −0.077561 | 0.761544 | 0.422814 | 0.042* | |
H52B | −0.163501 | 0.733417 | 0.497662 | 0.042* | |
H52C | −0.090974 | 0.654842 | 0.447126 | 0.042* | |
C53 | −0.01708 (15) | 0.79377 (13) | 0.53835 (11) | 0.0257 (4) | |
H53A | 0.034828 | 0.785843 | 0.566183 | 0.039* | |
H53B | −0.087605 | 0.811693 | 0.571088 | 0.039* | |
H53C | −0.002095 | 0.842446 | 0.496891 | 0.039* | |
C54 | −0.03767 (15) | 0.62814 (13) | 0.57473 (11) | 0.0260 (4) | |
H54A | −0.038613 | 0.569614 | 0.557139 | 0.039* | |
H54B | −0.106826 | 0.649479 | 0.607861 | 0.039* | |
H54C | 0.015624 | 0.618215 | 0.601616 | 0.039* | |
C55 | 0.30463 (13) | 0.45624 (11) | 0.41099 (10) | 0.0179 (3) | |
H55A | 0.339629 | 0.442358 | 0.359268 | 0.022* | |
H55B | 0.248424 | 0.417705 | 0.431138 | 0.022* | |
C56 | 0.38520 (13) | 0.42269 (11) | 0.45478 (10) | 0.0170 (3) | |
C57 | 0.49104 (13) | 0.42852 (11) | 0.42243 (9) | 0.0173 (3) | |
C58 | 0.56712 (13) | 0.38612 (11) | 0.45816 (9) | 0.0169 (3) | |
C59 | 0.53479 (13) | 0.33898 (11) | 0.52887 (10) | 0.0179 (3) | |
H59 | 0.586151 | 0.311112 | 0.554004 | 0.022* | |
C60 | 0.42989 (13) | 0.33143 (11) | 0.56375 (9) | 0.0173 (3) | |
C61 | 0.35691 (13) | 0.37521 (11) | 0.52527 (10) | 0.0182 (3) | |
H61 | 0.284651 | 0.372406 | 0.548331 | 0.022* | |
C62 | 0.39466 (14) | 0.27503 (12) | 0.63956 (10) | 0.0212 (4) | |
C63 | 0.48794 (18) | 0.21911 (19) | 0.66458 (14) | 0.0459 (6) | |
H63A | 0.528302 | 0.175280 | 0.628566 | 0.069* | |
H63B | 0.462657 | 0.184616 | 0.713179 | 0.069* | |
H63C | 0.532945 | 0.261406 | 0.668111 | 0.069* | |
C64 | 0.3319 (2) | 0.34053 (16) | 0.69774 (13) | 0.0439 (6) | |
H64A | 0.376670 | 0.382312 | 0.702433 | 0.066* | |
H64B | 0.307340 | 0.304069 | 0.745533 | 0.066* | |
H64C | 0.271288 | 0.377299 | 0.682635 | 0.066* | |
C65 | 0.32450 (18) | 0.20797 (15) | 0.63605 (12) | 0.0338 (5) | |
H65A | 0.260539 | 0.243465 | 0.624819 | 0.051* | |
H65B | 0.305607 | 0.170160 | 0.683900 | 0.051* | |
H65C | 0.362331 | 0.167271 | 0.597187 | 0.051* | |
C66 | 0.68339 (12) | 0.38610 (11) | 0.42063 (9) | 0.0172 (3) | |
H66A | 0.720872 | 0.378509 | 0.459040 | 0.021* | |
H66B | 0.692734 | 0.446936 | 0.391051 | 0.021* | |
C67 | 0.12582 (15) | 0.55210 (14) | 0.22752 (12) | 0.0288 (4) | |
H67 | 0.194103 | 0.566439 | 0.218719 | 0.035* | |
C68 | 0.05020 (16) | 0.57142 (14) | 0.29259 (11) | 0.0291 (4) | |
H68 | 0.066035 | 0.599357 | 0.328578 | 0.035* | |
C69 | −0.04936 (16) | 0.54992 (15) | 0.30545 (11) | 0.0303 (4) | |
H69 | −0.101850 | 0.563711 | 0.350159 | 0.036* | |
C70 | −0.07256 (15) | 0.50845 (14) | 0.25341 (12) | 0.0287 (4) | |
H70 | −0.140413 | 0.492924 | 0.262686 | 0.034* | |
C71 | 0.00328 (16) | 0.48984 (15) | 0.18814 (13) | 0.0317 (4) | |
H71 | −0.012630 | 0.461890 | 0.152198 | 0.038* | |
C72 | 0.10271 (16) | 0.51166 (15) | 0.17459 (13) | 0.0343 (5) | |
H72 | 0.154713 | 0.499054 | 0.129408 | 0.041* | |
C73 | 0.1207 (2) | 0.2291 (2) | 0.24050 (15) | 0.0500 (7) | |
H73 | 0.097427 | 0.283446 | 0.265640 | 0.060* | |
C74 | 0.0771 (2) | 0.21919 (19) | 0.18618 (15) | 0.0499 (6) | |
H74 | 0.023927 | 0.266508 | 0.174067 | 0.060* | |
C75 | 0.1106 (2) | 0.1407 (2) | 0.14933 (16) | 0.0534 (7) | |
H75 | 0.080694 | 0.133944 | 0.111691 | 0.064* | |
C76 | 0.1873 (2) | 0.0722 (2) | 0.16712 (17) | 0.0587 (8) | |
H76 | 0.210078 | 0.017967 | 0.141815 | 0.070* | |
C77 | 0.2316 (2) | 0.0817 (2) | 0.22179 (19) | 0.0596 (8) | |
H77 | 0.284813 | 0.034457 | 0.233924 | 0.071* | |
C78 | 0.1972 (2) | 0.1613 (2) | 0.25867 (16) | 0.0567 (8) | |
H78 | 0.226741 | 0.168580 | 0.296338 | 0.068* | |
C83A | 0.4799 (10) | 0.1141 (6) | 0.3318 (4) | 0.091 (4) | 0.464 (3) |
H83A | 0.479613 | 0.131813 | 0.281658 | 0.109* | 0.464 (3) |
C79A | 0.5132 (4) | 0.1450 (4) | 0.4405 (4) | 0.0487 (15) | 0.464 (3) |
H79A | 0.535847 | 0.183871 | 0.465610 | 0.058* | 0.464 (3) |
C80A | 0.4894 (4) | 0.0592 (4) | 0.4743 (3) | 0.0422 (12) | 0.464 (3) |
H80A | 0.492716 | 0.040086 | 0.523731 | 0.051* | 0.464 (3) |
C81A | 0.4608 (4) | 0.0013 (3) | 0.4371 (3) | 0.0382 (11) | 0.464 (3) |
H81A | 0.444264 | −0.057623 | 0.460627 | 0.046* | 0.464 (3) |
C82A | 0.4563 (7) | 0.0290 (4) | 0.3658 (4) | 0.070 (2) | 0.464 (3) |
H82A | 0.436782 | −0.010933 | 0.339727 | 0.084* | 0.464 (3) |
C84A | 0.5039 (9) | 0.1737 (7) | 0.3699 (7) | 0.069 (3) | 0.464 (3) |
H84A | 0.514125 | 0.234721 | 0.347704 | 0.083* | 0.464 (3) |
C81 | 0.4572 (2) | 0.0536 (2) | 0.31665 (14) | 0.0364 (10) | 0.536 (3) |
H81 | 0.462370 | 0.011443 | 0.282420 | 0.044* | 0.536 (3) |
C82 | 0.3671 (2) | 0.0678 (2) | 0.37553 (15) | 0.0408 (11) | 0.536 (3) |
H82 | 0.310801 | 0.035371 | 0.381545 | 0.049* | 0.536 (3) |
C83 | 0.3595 (2) | 0.1294 (2) | 0.42562 (14) | 0.0416 (11) | 0.536 (3) |
H83 | 0.297977 | 0.139099 | 0.465865 | 0.050* | 0.536 (3) |
C84 | 0.4419 (3) | 0.1768 (2) | 0.41683 (17) | 0.0406 (11) | 0.536 (3) |
H84 | 0.436722 | 0.218898 | 0.451060 | 0.049* | 0.536 (3) |
C79 | 0.5320 (2) | 0.1626 (2) | 0.3579 (2) | 0.0304 (15) | 0.536 (3) |
H79 | 0.588292 | 0.194971 | 0.351935 | 0.037* | 0.536 (3) |
C80 | 0.53958 (19) | 0.1010 (2) | 0.30786 (17) | 0.0347 (11) | 0.536 (3) |
H80 | 0.601117 | 0.091243 | 0.267615 | 0.042* | 0.536 (3) |
C18A | 0.63625 (19) | 0.03545 (16) | 0.06971 (17) | 0.0234 (5) | 0.861 (4) |
C19A | 0.5611 (2) | −0.02883 (16) | 0.12069 (15) | 0.0318 (6) | 0.861 (4) |
H19D | 0.577553 | −0.045508 | 0.168314 | 0.048* | 0.861 (4) |
H19E | 0.569552 | −0.085403 | 0.097299 | 0.048* | 0.861 (4) |
H19F | 0.488409 | 0.003582 | 0.128858 | 0.048* | 0.861 (4) |
C21A | 0.7476 (2) | −0.01846 (19) | 0.05487 (19) | 0.0391 (7) | 0.861 (4) |
H21D | 0.796798 | 0.021544 | 0.023103 | 0.059* | 0.861 (4) |
H21E | 0.752714 | −0.073081 | 0.030032 | 0.059* | 0.861 (4) |
H21F | 0.765077 | −0.038604 | 0.101919 | 0.059* | 0.861 (4) |
C20A | 0.60964 (19) | 0.06320 (16) | −0.00437 (13) | 0.0281 (6) | 0.861 (4) |
H20D | 0.536978 | 0.095810 | 0.004413 | 0.042* | 0.861 (4) |
H20E | 0.617611 | 0.007248 | −0.028406 | 0.042* | 0.861 (4) |
H20F | 0.657315 | 0.104292 | −0.036485 | 0.042* | 0.861 (4) |
U11 | U22 | U33 | U12 | U13 | U23 | |
O1 | 0.0216 (6) | 0.0160 (6) | 0.0216 (6) | −0.0018 (4) | −0.0115 (5) | −0.0010 (5) |
O2 | 0.0339 (7) | 0.0149 (6) | 0.0331 (7) | 0.0027 (5) | −0.0222 (6) | −0.0061 (5) |
O3 | 0.0260 (6) | 0.0198 (6) | 0.0290 (7) | 0.0003 (5) | −0.0170 (5) | −0.0073 (5) |
O4 | 0.0201 (6) | 0.0210 (6) | 0.0209 (6) | −0.0021 (5) | −0.0109 (5) | −0.0005 (5) |
O5 | 0.0191 (6) | 0.0274 (7) | 0.0213 (6) | 0.0047 (5) | −0.0072 (5) | 0.0005 (5) |
O6 | 0.0237 (6) | 0.0226 (6) | 0.0196 (6) | 0.0020 (5) | −0.0046 (5) | 0.0023 (5) |
C1 | 0.0156 (7) | 0.0144 (7) | 0.0218 (8) | −0.0026 (6) | −0.0101 (6) | −0.0007 (6) |
C2 | 0.0143 (7) | 0.0181 (8) | 0.0210 (8) | −0.0030 (6) | −0.0085 (6) | −0.0026 (6) |
C3 | 0.0179 (7) | 0.0199 (8) | 0.0212 (8) | −0.0033 (6) | −0.0101 (6) | −0.0001 (6) |
C4 | 0.0171 (8) | 0.0173 (8) | 0.0277 (9) | −0.0025 (6) | −0.0102 (7) | −0.0008 (7) |
C5 | 0.0175 (8) | 0.0167 (8) | 0.0264 (9) | −0.0006 (6) | −0.0088 (7) | −0.0061 (7) |
C6 | 0.0163 (7) | 0.0202 (8) | 0.0199 (8) | −0.0041 (6) | −0.0083 (6) | −0.0036 (6) |
C7 | 0.0231 (9) | 0.0157 (8) | 0.0299 (10) | −0.0014 (7) | −0.0105 (7) | 0.0000 (7) |
C8 | 0.0327 (10) | 0.0241 (9) | 0.0300 (10) | −0.0023 (8) | −0.0109 (8) | 0.0066 (8) |
C9 | 0.0244 (9) | 0.0228 (9) | 0.0346 (11) | 0.0033 (7) | −0.0110 (8) | −0.0002 (8) |
C10 | 0.0375 (11) | 0.0174 (9) | 0.0506 (13) | −0.0062 (8) | −0.0200 (10) | 0.0018 (8) |
C11 | 0.0198 (8) | 0.0199 (8) | 0.0195 (8) | −0.0018 (6) | −0.0087 (6) | −0.0033 (6) |
C12 | 0.0221 (8) | 0.0193 (8) | 0.0175 (8) | −0.0028 (7) | −0.0109 (7) | −0.0007 (6) |
C13 | 0.0244 (8) | 0.0201 (8) | 0.0255 (9) | 0.0026 (7) | −0.0137 (7) | −0.0064 (7) |
C14 | 0.0301 (9) | 0.0189 (8) | 0.0306 (10) | −0.0001 (7) | −0.0179 (8) | −0.0062 (7) |
C15 | 0.0254 (9) | 0.0179 (8) | 0.0247 (9) | −0.0033 (7) | −0.0146 (7) | −0.0021 (7) |
C16 | 0.0231 (8) | 0.0173 (8) | 0.0154 (8) | −0.0031 (6) | −0.0099 (6) | 0.0014 (6) |
C17 | 0.0252 (8) | 0.0151 (7) | 0.0181 (8) | −0.0029 (6) | −0.0114 (7) | −0.0018 (6) |
C18 | 0.033 (5) | 0.033 (5) | 0.033 (5) | −0.0049 (15) | −0.0095 (19) | −0.0040 (14) |
C19 | 0.070 (14) | 0.034 (10) | 0.053 (11) | −0.002 (9) | −0.006 (10) | −0.011 (8) |
C20 | 0.049 (10) | 0.020 (7) | 0.060 (11) | −0.001 (6) | −0.016 (8) | −0.003 (6) |
C21 | 0.071 (11) | 0.043 (10) | 0.096 (16) | −0.001 (9) | −0.056 (12) | −0.024 (10) |
C22 | 0.0211 (8) | 0.0184 (8) | 0.0188 (8) | −0.0036 (6) | −0.0089 (6) | −0.0006 (6) |
C23 | 0.0164 (7) | 0.0170 (8) | 0.0183 (8) | −0.0005 (6) | −0.0061 (6) | −0.0022 (6) |
C24 | 0.0176 (7) | 0.0155 (7) | 0.0209 (8) | −0.0011 (6) | −0.0070 (6) | −0.0037 (6) |
C25 | 0.0170 (7) | 0.0195 (8) | 0.0181 (8) | −0.0021 (6) | −0.0063 (6) | −0.0043 (6) |
C26 | 0.0196 (8) | 0.0183 (8) | 0.0168 (8) | −0.0015 (6) | −0.0080 (6) | −0.0009 (6) |
C27 | 0.0167 (7) | 0.0164 (8) | 0.0174 (8) | −0.0016 (6) | −0.0046 (6) | −0.0033 (6) |
C28 | 0.0149 (7) | 0.0177 (8) | 0.0195 (8) | −0.0004 (6) | −0.0074 (6) | −0.0043 (6) |
C29 | 0.0253 (9) | 0.0206 (8) | 0.0212 (9) | −0.0041 (7) | −0.0121 (7) | −0.0030 (7) |
C30 | 0.0776 (18) | 0.0235 (10) | 0.0523 (15) | −0.0030 (11) | −0.0448 (14) | −0.0097 (10) |
C31 | 0.0297 (11) | 0.091 (2) | 0.0416 (14) | −0.0174 (12) | −0.0128 (10) | −0.0265 (14) |
C32 | 0.0672 (15) | 0.0378 (12) | 0.0257 (10) | −0.0253 (11) | −0.0253 (11) | 0.0035 (9) |
C33 | 0.0207 (8) | 0.0174 (8) | 0.0175 (8) | −0.0038 (6) | −0.0068 (6) | −0.0020 (6) |
C34 | 0.0210 (8) | 0.0128 (7) | 0.0187 (8) | −0.0036 (6) | −0.0074 (6) | 0.0003 (6) |
C35 | 0.0234 (8) | 0.0158 (8) | 0.0197 (8) | −0.0035 (6) | −0.0114 (7) | 0.0004 (6) |
C36 | 0.0230 (8) | 0.0153 (7) | 0.0232 (9) | −0.0023 (6) | −0.0123 (7) | 0.0005 (6) |
C37 | 0.0225 (8) | 0.0150 (7) | 0.0203 (8) | −0.0002 (6) | −0.0082 (7) | −0.0022 (6) |
C38 | 0.0234 (8) | 0.0133 (7) | 0.0195 (8) | −0.0036 (6) | −0.0101 (7) | 0.0000 (6) |
C39 | 0.0188 (8) | 0.0129 (7) | 0.0205 (8) | −0.0028 (6) | −0.0088 (6) | 0.0009 (6) |
C40 | 0.0237 (9) | 0.0218 (9) | 0.0281 (10) | 0.0008 (7) | −0.0151 (7) | −0.0033 (7) |
C41 | 0.0286 (10) | 0.0364 (11) | 0.0361 (11) | 0.0055 (8) | −0.0212 (9) | −0.0104 (9) |
C42 | 0.0324 (10) | 0.0234 (10) | 0.0438 (12) | 0.0071 (8) | −0.0244 (9) | −0.0074 (8) |
C43 | 0.0231 (9) | 0.0398 (11) | 0.0408 (12) | −0.0018 (8) | −0.0140 (9) | 0.0009 (9) |
C44 | 0.0227 (8) | 0.0150 (7) | 0.0209 (8) | −0.0013 (6) | −0.0112 (7) | −0.0022 (6) |
C45 | 0.0178 (8) | 0.0193 (8) | 0.0185 (8) | −0.0010 (6) | −0.0094 (6) | −0.0037 (6) |
C46 | 0.0211 (8) | 0.0167 (8) | 0.0196 (8) | −0.0020 (6) | −0.0120 (7) | −0.0029 (6) |
C47 | 0.0205 (8) | 0.0165 (8) | 0.0221 (8) | 0.0013 (6) | −0.0118 (7) | −0.0052 (6) |
C48 | 0.0188 (8) | 0.0202 (8) | 0.0207 (8) | −0.0010 (6) | −0.0113 (7) | −0.0057 (6) |
C49 | 0.0191 (8) | 0.0195 (8) | 0.0195 (8) | −0.0035 (6) | −0.0106 (7) | −0.0013 (6) |
C50 | 0.0192 (8) | 0.0165 (8) | 0.0185 (8) | −0.0009 (6) | −0.0121 (6) | −0.0023 (6) |
C51 | 0.0201 (8) | 0.0217 (8) | 0.0212 (9) | 0.0003 (7) | −0.0083 (7) | −0.0053 (7) |
C52 | 0.0204 (9) | 0.0373 (11) | 0.0280 (10) | −0.0007 (8) | −0.0111 (8) | −0.0061 (8) |
C53 | 0.0255 (9) | 0.0236 (9) | 0.0275 (9) | 0.0011 (7) | −0.0074 (7) | −0.0082 (7) |
C54 | 0.0243 (9) | 0.0284 (9) | 0.0249 (9) | −0.0036 (7) | −0.0063 (7) | −0.0040 (8) |
C55 | 0.0190 (8) | 0.0164 (8) | 0.0214 (8) | −0.0015 (6) | −0.0109 (7) | −0.0022 (6) |
C56 | 0.0190 (8) | 0.0130 (7) | 0.0219 (8) | −0.0001 (6) | −0.0104 (7) | −0.0040 (6) |
C57 | 0.0208 (8) | 0.0152 (7) | 0.0173 (8) | −0.0024 (6) | −0.0079 (6) | −0.0018 (6) |
C58 | 0.0187 (8) | 0.0146 (7) | 0.0195 (8) | −0.0015 (6) | −0.0081 (7) | −0.0043 (6) |
C59 | 0.0206 (8) | 0.0158 (8) | 0.0212 (8) | 0.0003 (6) | −0.0124 (7) | −0.0043 (6) |
C60 | 0.0225 (8) | 0.0136 (7) | 0.0186 (8) | −0.0025 (6) | −0.0094 (7) | −0.0029 (6) |
C61 | 0.0184 (8) | 0.0162 (7) | 0.0220 (8) | −0.0029 (6) | −0.0076 (7) | −0.0041 (6) |
C62 | 0.0246 (9) | 0.0209 (8) | 0.0207 (9) | −0.0060 (7) | −0.0103 (7) | 0.0002 (7) |
C63 | 0.0346 (11) | 0.0578 (15) | 0.0425 (13) | −0.0141 (11) | −0.0196 (10) | 0.0280 (12) |
C64 | 0.0698 (17) | 0.0316 (11) | 0.0228 (10) | −0.0145 (11) | 0.0024 (10) | −0.0033 (9) |
C65 | 0.0460 (12) | 0.0345 (11) | 0.0301 (11) | −0.0238 (10) | −0.0193 (9) | 0.0095 (9) |
C66 | 0.0170 (8) | 0.0181 (8) | 0.0199 (8) | −0.0015 (6) | −0.0099 (6) | −0.0040 (6) |
C67 | 0.0249 (9) | 0.0289 (10) | 0.0349 (11) | −0.0079 (8) | −0.0108 (8) | −0.0008 (8) |
C68 | 0.0339 (10) | 0.0327 (10) | 0.0265 (10) | −0.0102 (8) | −0.0145 (8) | −0.0015 (8) |
C69 | 0.0288 (10) | 0.0385 (11) | 0.0237 (10) | −0.0078 (8) | −0.0069 (8) | −0.0017 (8) |
C70 | 0.0241 (9) | 0.0296 (10) | 0.0356 (11) | −0.0070 (8) | −0.0118 (8) | −0.0026 (8) |
C71 | 0.0294 (10) | 0.0323 (10) | 0.0386 (11) | −0.0009 (8) | −0.0132 (9) | −0.0164 (9) |
C72 | 0.0284 (10) | 0.0377 (11) | 0.0365 (12) | −0.0021 (8) | −0.0059 (9) | −0.0134 (9) |
C73 | 0.0555 (15) | 0.0501 (15) | 0.0430 (14) | −0.0253 (13) | 0.0035 (12) | −0.0135 (12) |
C74 | 0.0546 (15) | 0.0474 (14) | 0.0460 (14) | −0.0236 (12) | −0.0016 (12) | −0.0043 (11) |
C75 | 0.0653 (18) | 0.0554 (16) | 0.0425 (14) | −0.0266 (14) | −0.0062 (13) | −0.0099 (12) |
C76 | 0.0614 (17) | 0.0604 (17) | 0.0491 (16) | −0.0249 (14) | 0.0105 (13) | −0.0218 (14) |
C77 | 0.0400 (14) | 0.0607 (18) | 0.0664 (19) | −0.0170 (13) | 0.0042 (13) | 0.0004 (15) |
C78 | 0.0562 (16) | 0.076 (2) | 0.0444 (15) | −0.0425 (16) | −0.0013 (13) | −0.0086 (14) |
C83A | 0.196 (12) | 0.051 (4) | 0.031 (4) | −0.041 (6) | −0.034 (6) | 0.011 (3) |
C79A | 0.036 (3) | 0.055 (3) | 0.058 (4) | −0.012 (2) | −0.003 (3) | −0.029 (3) |
C80A | 0.036 (3) | 0.053 (3) | 0.039 (3) | −0.001 (2) | −0.010 (2) | −0.018 (2) |
C81A | 0.039 (3) | 0.034 (2) | 0.044 (3) | −0.011 (2) | −0.017 (2) | 0.006 (2) |
C82A | 0.138 (8) | 0.037 (3) | 0.064 (5) | −0.031 (4) | −0.063 (5) | 0.000 (3) |
C84A | 0.089 (7) | 0.046 (4) | 0.055 (5) | −0.036 (5) | 0.027 (5) | −0.014 (4) |
C81 | 0.055 (3) | 0.033 (2) | 0.025 (2) | −0.0145 (18) | −0.0119 (18) | −0.0030 (17) |
C82 | 0.038 (2) | 0.053 (3) | 0.034 (2) | −0.023 (2) | −0.0119 (18) | 0.0086 (19) |
C83 | 0.042 (2) | 0.039 (2) | 0.037 (2) | 0.0038 (19) | −0.0049 (19) | −0.0106 (18) |
C84 | 0.061 (3) | 0.026 (2) | 0.033 (2) | −0.0032 (19) | −0.010 (2) | −0.0090 (17) |
C79 | 0.028 (2) | 0.035 (3) | 0.030 (3) | −0.014 (2) | −0.010 (2) | 0.004 (2) |
C80 | 0.036 (2) | 0.039 (2) | 0.026 (3) | −0.0077 (19) | −0.0068 (17) | 0.0025 (19) |
C18A | 0.0257 (12) | 0.0195 (10) | 0.0303 (15) | −0.0015 (9) | −0.0132 (11) | −0.0104 (10) |
C19A | 0.0468 (15) | 0.0180 (11) | 0.0365 (13) | −0.0077 (10) | −0.0189 (12) | −0.0027 (9) |
C21A | 0.0347 (14) | 0.0270 (13) | 0.066 (2) | 0.0071 (10) | −0.0266 (14) | −0.0254 (13) |
C20A | 0.0338 (12) | 0.0268 (11) | 0.0296 (12) | −0.0058 (9) | −0.0138 (10) | −0.0089 (9) |
O1—H1 | 0.8400 | C44—H44B | 0.9900 |
O1—C1 | 1.3932 (19) | C44—C46 | 1.525 (2) |
O2—H2 | 0.8400 | C45—C46 | 1.403 (2) |
O2—C17 | 1.380 (2) | C45—C50 | 1.393 (2) |
O3—H3 | 0.8400 | C46—C47 | 1.390 (2) |
O3—C28 | 1.376 (2) | C47—H47 | 0.9500 |
O4—H4 | 0.8400 | C47—C48 | 1.401 (2) |
O4—C39 | 1.388 (2) | C48—C49 | 1.394 (2) |
O5—H5 | 0.8400 | C48—C51 | 1.535 (2) |
O5—C45 | 1.378 (2) | C49—H49 | 0.9500 |
O6—H6 | 0.8400 | C49—C50 | 1.399 (2) |
O6—C57 | 1.379 (2) | C50—C55 | 1.522 (2) |
C1—C2 | 1.394 (2) | C51—C52 | 1.538 (2) |
C1—C6 | 1.400 (2) | C51—C53 | 1.536 (2) |
C2—C3 | 1.399 (2) | C51—C54 | 1.532 (2) |
C2—C66 | 1.528 (2) | C52—H52A | 0.9800 |
C3—H3A | 0.9500 | C52—H52B | 0.9800 |
C3—C4 | 1.398 (2) | C52—H52C | 0.9800 |
C4—C5 | 1.396 (3) | C53—H53A | 0.9800 |
C4—C7 | 1.538 (2) | C53—H53B | 0.9800 |
C5—H5A | 0.9500 | C53—H53C | 0.9800 |
C5—C6 | 1.394 (2) | C54—H54A | 0.9800 |
C6—C11 | 1.519 (2) | C54—H54B | 0.9800 |
C7—C8 | 1.533 (3) | C54—H54C | 0.9800 |
C7—C9 | 1.535 (2) | C55—H55A | 0.9900 |
C7—C10 | 1.539 (3) | C55—H55B | 0.9900 |
C8—H8A | 0.9800 | C55—C56 | 1.525 (2) |
C8—H8B | 0.9800 | C56—C57 | 1.393 (2) |
C8—H8C | 0.9800 | C56—C61 | 1.391 (2) |
C9—H9A | 0.9800 | C57—C58 | 1.392 (2) |
C9—H9B | 0.9800 | C58—C59 | 1.398 (2) |
C9—H9C | 0.9800 | C58—C66 | 1.519 (2) |
C10—H10A | 0.9800 | C59—H59 | 0.9500 |
C10—H10B | 0.9800 | C59—C60 | 1.393 (2) |
C10—H10C | 0.9800 | C60—C61 | 1.398 (2) |
C11—H11A | 0.9900 | C60—C62 | 1.537 (2) |
C11—H11B | 0.9900 | C61—H61 | 0.9500 |
C11—C12 | 1.524 (2) | C62—C63 | 1.521 (3) |
C12—C13 | 1.400 (2) | C62—C64 | 1.526 (3) |
C12—C17 | 1.393 (2) | C62—C65 | 1.527 (2) |
C13—H13 | 0.9500 | C63—H63A | 0.9800 |
C13—C14 | 1.396 (2) | C63—H63B | 0.9800 |
C14—C15 | 1.390 (3) | C63—H63C | 0.9800 |
C14—C18 | 1.546 (6) | C64—H64A | 0.9800 |
C14—C18A | 1.542 (3) | C64—H64B | 0.9800 |
C15—H15 | 0.9500 | C64—H64C | 0.9800 |
C15—C16 | 1.392 (2) | C65—H65A | 0.9800 |
C16—C17 | 1.395 (2) | C65—H65B | 0.9800 |
C16—C22 | 1.513 (2) | C65—H65C | 0.9800 |
C18—C19 | 1.529 (7) | C66—H66A | 0.9900 |
C18—C20 | 1.537 (7) | C66—H66B | 0.9900 |
C18—C21 | 1.57 (2) | C67—H67 | 0.9500 |
C19—H19A | 0.9800 | C67—C68 | 1.376 (3) |
C19—H19B | 0.9800 | C67—C72 | 1.391 (3) |
C19—H19C | 0.9800 | C68—H68 | 0.9500 |
C20—H20A | 0.9800 | C68—C69 | 1.389 (3) |
C20—H20B | 0.9800 | C69—H69 | 0.9500 |
C20—H20C | 0.9800 | C69—C70 | 1.386 (3) |
C21—H21A | 0.9800 | C70—H70 | 0.9500 |
C21—H21B | 0.9800 | C70—C71 | 1.378 (3) |
C21—H21C | 0.9800 | C71—H71 | 0.9500 |
C22—H22A | 0.9900 | C71—C72 | 1.387 (3) |
C22—H22B | 0.9900 | C72—H72 | 0.9500 |
C22—C23 | 1.520 (2) | C73—H73 | 0.9500 |
C23—C24 | 1.393 (2) | C73—C74 | 1.376 (4) |
C23—C28 | 1.397 (2) | C73—C78 | 1.370 (4) |
C24—H24 | 0.9500 | C74—H74 | 0.9500 |
C24—C25 | 1.398 (2) | C74—C75 | 1.378 (4) |
C25—C26 | 1.402 (2) | C75—H75 | 0.9500 |
C25—C29 | 1.535 (2) | C75—C76 | 1.374 (5) |
C26—H26 | 0.9500 | C76—H76 | 0.9500 |
C26—C27 | 1.395 (2) | C76—C77 | 1.387 (5) |
C27—C28 | 1.399 (2) | C77—H77 | 0.9500 |
C27—C33 | 1.527 (2) | C77—C78 | 1.392 (4) |
C29—C30 | 1.537 (3) | C78—H78 | 0.9500 |
C29—C31 | 1.518 (3) | C83A—H83A | 0.9500 |
C29—C32 | 1.522 (3) | C83A—C82A | 1.369 (10) |
C30—H30A | 0.9800 | C83A—C84A | 1.368 (12) |
C30—H30B | 0.9800 | C79A—H79A | 0.9500 |
C30—H30C | 0.9800 | C79A—C80A | 1.379 (8) |
C31—H31A | 0.9800 | C79A—C84A | 1.378 (13) |
C31—H31B | 0.9800 | C80A—H80A | 0.9500 |
C31—H31C | 0.9800 | C80A—C81A | 1.371 (7) |
C32—H32A | 0.9800 | C81A—H81A | 0.9500 |
C32—H32B | 0.9800 | C81A—C82A | 1.370 (9) |
C32—H32C | 0.9800 | C82A—H82A | 0.9500 |
C33—H33A | 0.9900 | C84A—H84A | 0.9500 |
C33—H33B | 0.9900 | C81—H81 | 0.9500 |
C33—C34 | 1.525 (2) | C81—C82 | 1.3900 |
C34—C35 | 1.396 (2) | C81—C80 | 1.3900 |
C34—C39 | 1.393 (2) | C82—H82 | 0.9500 |
C35—H35 | 0.9500 | C82—C83 | 1.3900 |
C35—C36 | 1.389 (2) | C83—H83 | 0.9500 |
C36—C37 | 1.400 (2) | C83—C84 | 1.3900 |
C36—C40 | 1.533 (2) | C84—H84 | 0.9500 |
C37—H37 | 0.9500 | C84—C79 | 1.3900 |
C37—C38 | 1.392 (2) | C79—H79 | 0.9500 |
C38—C39 | 1.399 (2) | C79—C80 | 1.3900 |
C38—C44 | 1.525 (2) | C80—H80 | 0.9500 |
C40—C41 | 1.535 (3) | C18A—C19A | 1.542 (3) |
C40—C42 | 1.540 (2) | C18A—C21A | 1.520 (3) |
C40—C43 | 1.533 (3) | C18A—C20A | 1.532 (3) |
C41—H41A | 0.9800 | C19A—H19D | 0.9800 |
C41—H41B | 0.9800 | C19A—H19E | 0.9800 |
C41—H41C | 0.9800 | C19A—H19F | 0.9800 |
C42—H42A | 0.9800 | C21A—H21D | 0.9800 |
C42—H42B | 0.9800 | C21A—H21E | 0.9800 |
C42—H42C | 0.9800 | C21A—H21F | 0.9800 |
C43—H43A | 0.9800 | C20A—H20D | 0.9800 |
C43—H43B | 0.9800 | C20A—H20E | 0.9800 |
C43—H43C | 0.9800 | C20A—H20F | 0.9800 |
C44—H44A | 0.9900 | ||
C1—O1—H1 | 109.5 | H44A—C44—H44B | 107.7 |
C17—O2—H2 | 109.5 | C46—C44—C38 | 113.40 (13) |
C28—O3—H3 | 109.5 | C46—C44—H44A | 108.9 |
C39—O4—H4 | 109.5 | C46—C44—H44B | 108.9 |
C45—O5—H5 | 109.5 | O5—C45—C46 | 118.90 (15) |
C57—O6—H6 | 109.5 | O5—C45—C50 | 118.93 (15) |
O1—C1—C2 | 119.38 (15) | C50—C45—C46 | 122.14 (16) |
O1—C1—C6 | 119.00 (15) | C45—C46—C44 | 122.25 (16) |
C2—C1—C6 | 121.62 (15) | C47—C46—C44 | 120.11 (15) |
C1—C2—C3 | 118.25 (16) | C47—C46—C45 | 117.57 (16) |
C1—C2—C66 | 121.80 (15) | C46—C47—H47 | 118.6 |
C3—C2—C66 | 119.90 (15) | C46—C47—C48 | 122.71 (16) |
C2—C3—H3A | 118.9 | C48—C47—H47 | 118.6 |
C2—C3—C4 | 122.18 (16) | C47—C48—C51 | 119.62 (15) |
C4—C3—H3A | 118.9 | C49—C48—C47 | 117.29 (16) |
C3—C4—C7 | 123.00 (16) | C49—C48—C51 | 122.95 (16) |
C5—C4—C3 | 117.34 (16) | C48—C49—H49 | 118.7 |
C5—C4—C7 | 119.65 (16) | C48—C49—C50 | 122.50 (16) |
C4—C5—H5A | 118.7 | C50—C49—H49 | 118.7 |
C6—C5—C4 | 122.62 (16) | C45—C50—C49 | 117.74 (15) |
C6—C5—H5A | 118.7 | C45—C50—C55 | 122.15 (15) |
C1—C6—C11 | 122.26 (15) | C49—C50—C55 | 119.82 (15) |
C5—C6—C1 | 117.98 (16) | C48—C51—C52 | 107.92 (14) |
C5—C6—C11 | 119.73 (15) | C48—C51—C53 | 110.50 (14) |
C4—C7—C10 | 109.17 (15) | C53—C51—C52 | 109.50 (15) |
C8—C7—C4 | 111.86 (15) | C54—C51—C48 | 112.07 (14) |
C8—C7—C9 | 109.15 (16) | C54—C51—C52 | 108.90 (15) |
C8—C7—C10 | 108.18 (16) | C54—C51—C53 | 107.92 (15) |
C9—C7—C4 | 109.29 (15) | C51—C52—H52A | 109.5 |
C9—C7—C10 | 109.15 (16) | C51—C52—H52B | 109.5 |
C7—C8—H8A | 109.5 | C51—C52—H52C | 109.5 |
C7—C8—H8B | 109.5 | H52A—C52—H52B | 109.5 |
C7—C8—H8C | 109.5 | H52A—C52—H52C | 109.5 |
H8A—C8—H8B | 109.5 | H52B—C52—H52C | 109.5 |
H8A—C8—H8C | 109.5 | C51—C53—H53A | 109.5 |
H8B—C8—H8C | 109.5 | C51—C53—H53B | 109.5 |
C7—C9—H9A | 109.5 | C51—C53—H53C | 109.5 |
C7—C9—H9B | 109.5 | H53A—C53—H53B | 109.5 |
C7—C9—H9C | 109.5 | H53A—C53—H53C | 109.5 |
H9A—C9—H9B | 109.5 | H53B—C53—H53C | 109.5 |
H9A—C9—H9C | 109.5 | C51—C54—H54A | 109.5 |
H9B—C9—H9C | 109.5 | C51—C54—H54B | 109.5 |
C7—C10—H10A | 109.5 | C51—C54—H54C | 109.5 |
C7—C10—H10B | 109.5 | H54A—C54—H54B | 109.5 |
C7—C10—H10C | 109.5 | H54A—C54—H54C | 109.5 |
H10A—C10—H10B | 109.5 | H54B—C54—H54C | 109.5 |
H10A—C10—H10C | 109.5 | C50—C55—H55A | 107.4 |
H10B—C10—H10C | 109.5 | C50—C55—H55B | 107.4 |
C6—C11—H11A | 108.9 | C50—C55—C56 | 119.78 (14) |
C6—C11—H11B | 108.9 | H55A—C55—H55B | 106.9 |
C6—C11—C12 | 113.26 (14) | C56—C55—H55A | 107.4 |
H11A—C11—H11B | 107.7 | C56—C55—H55B | 107.4 |
C12—C11—H11A | 108.9 | C57—C56—C55 | 121.19 (15) |
C12—C11—H11B | 108.9 | C61—C56—C55 | 120.46 (15) |
C13—C12—C11 | 120.02 (15) | C61—C56—C57 | 117.91 (15) |
C17—C12—C11 | 121.59 (15) | O6—C57—C56 | 119.03 (15) |
C17—C12—C13 | 118.39 (16) | O6—C57—C58 | 119.45 (15) |
C12—C13—H13 | 119.0 | C58—C57—C56 | 121.48 (16) |
C14—C13—C12 | 121.94 (16) | C57—C58—C59 | 118.44 (15) |
C14—C13—H13 | 119.0 | C57—C58—C66 | 121.57 (15) |
C13—C14—C18 | 123.5 (6) | C59—C58—C66 | 119.92 (14) |
C13—C14—C18A | 122.68 (17) | C58—C59—H59 | 118.9 |
C15—C14—C13 | 117.28 (16) | C60—C59—C58 | 122.30 (15) |
C15—C14—C18 | 115.3 (6) | C60—C59—H59 | 118.9 |
C15—C14—C18A | 119.99 (17) | C59—C60—C61 | 116.79 (16) |
C14—C15—H15 | 118.5 | C59—C60—C62 | 122.51 (15) |
C14—C15—C16 | 122.96 (16) | C61—C60—C62 | 120.66 (15) |
C16—C15—H15 | 118.5 | C56—C61—C60 | 123.04 (16) |
C15—C16—C17 | 117.86 (16) | C56—C61—H61 | 118.5 |
C15—C16—C22 | 120.20 (15) | C60—C61—H61 | 118.5 |
C17—C16—C22 | 121.94 (15) | C63—C62—C60 | 111.69 (16) |
O2—C17—C12 | 119.52 (15) | C63—C62—C64 | 108.2 (2) |
O2—C17—C16 | 118.98 (15) | C63—C62—C65 | 108.54 (17) |
C12—C17—C16 | 121.49 (16) | C64—C62—C60 | 109.82 (15) |
C14—C18—C21 | 118.4 (12) | C64—C62—C65 | 108.26 (18) |
C19—C18—C14 | 99.9 (10) | C65—C62—C60 | 110.26 (15) |
C19—C18—C20 | 105.2 (14) | C62—C63—H63A | 109.5 |
C19—C18—C21 | 110.1 (15) | C62—C63—H63B | 109.5 |
C20—C18—C14 | 116.6 (10) | C62—C63—H63C | 109.5 |
C20—C18—C21 | 105.7 (13) | H63A—C63—H63B | 109.5 |
C18—C19—H19A | 109.5 | H63A—C63—H63C | 109.5 |
C18—C19—H19B | 109.5 | H63B—C63—H63C | 109.5 |
C18—C19—H19C | 109.5 | C62—C64—H64A | 109.5 |
H19A—C19—H19B | 109.5 | C62—C64—H64B | 109.5 |
H19A—C19—H19C | 109.5 | C62—C64—H64C | 109.5 |
H19B—C19—H19C | 109.5 | H64A—C64—H64B | 109.5 |
C18—C20—H20A | 109.5 | H64A—C64—H64C | 109.5 |
C18—C20—H20B | 109.5 | H64B—C64—H64C | 109.5 |
C18—C20—H20C | 109.5 | C62—C65—H65A | 109.5 |
H20A—C20—H20B | 109.5 | C62—C65—H65B | 109.5 |
H20A—C20—H20C | 109.5 | C62—C65—H65C | 109.5 |
H20B—C20—H20C | 109.5 | H65A—C65—H65B | 109.5 |
C18—C21—H21A | 109.5 | H65A—C65—H65C | 109.5 |
C18—C21—H21B | 109.5 | H65B—C65—H65C | 109.5 |
C18—C21—H21C | 109.5 | C2—C66—H66A | 109.1 |
H21A—C21—H21B | 109.5 | C2—C66—H66B | 109.1 |
H21A—C21—H21C | 109.5 | C58—C66—C2 | 112.62 (13) |
H21B—C21—H21C | 109.5 | C58—C66—H66A | 109.1 |
C16—C22—H22A | 108.9 | C58—C66—H66B | 109.1 |
C16—C22—H22B | 108.9 | H66A—C66—H66B | 107.8 |
C16—C22—C23 | 113.45 (14) | C68—C67—H67 | 119.9 |
H22A—C22—H22B | 107.7 | C68—C67—C72 | 120.26 (18) |
C23—C22—H22A | 108.9 | C72—C67—H67 | 119.9 |
C23—C22—H22B | 108.9 | C67—C68—H68 | 120.1 |
C24—C23—C22 | 120.08 (15) | C67—C68—C69 | 119.71 (19) |
C24—C23—C28 | 118.31 (15) | C69—C68—H68 | 120.1 |
C28—C23—C22 | 121.61 (15) | C68—C69—H69 | 119.8 |
C23—C24—H24 | 118.8 | C70—C69—C68 | 120.36 (19) |
C23—C24—C25 | 122.38 (15) | C70—C69—H69 | 119.8 |
C25—C24—H24 | 118.8 | C69—C70—H70 | 120.2 |
C24—C25—C26 | 117.24 (15) | C71—C70—C69 | 119.65 (18) |
C24—C25—C29 | 120.64 (15) | C71—C70—H70 | 120.2 |
C26—C25—C29 | 122.01 (15) | C70—C71—H71 | 119.8 |
C25—C26—H26 | 118.8 | C70—C71—C72 | 120.40 (19) |
C27—C26—C25 | 122.42 (15) | C72—C71—H71 | 119.8 |
C27—C26—H26 | 118.8 | C67—C72—H72 | 120.2 |
C26—C27—C28 | 118.00 (15) | C71—C72—C67 | 119.6 (2) |
C26—C27—C33 | 121.14 (15) | C71—C72—H72 | 120.2 |
C28—C27—C33 | 120.86 (15) | C74—C73—H73 | 119.7 |
O3—C28—C23 | 118.64 (15) | C78—C73—H73 | 119.7 |
O3—C28—C27 | 119.78 (15) | C78—C73—C74 | 120.6 (3) |
C23—C28—C27 | 121.58 (15) | C73—C74—H74 | 120.0 |
C25—C29—C30 | 110.95 (15) | C73—C74—C75 | 120.1 (3) |
C31—C29—C25 | 108.63 (15) | C75—C74—H74 | 120.0 |
C31—C29—C30 | 109.1 (2) | C74—C75—H75 | 120.1 |
C31—C29—C32 | 109.19 (19) | C76—C75—C74 | 119.9 (3) |
C32—C29—C25 | 111.86 (15) | C76—C75—H75 | 120.1 |
C32—C29—C30 | 107.09 (18) | C75—C76—H76 | 119.8 |
C29—C30—H30A | 109.5 | C75—C76—C77 | 120.4 (3) |
C29—C30—H30B | 109.5 | C77—C76—H76 | 119.8 |
C29—C30—H30C | 109.5 | C76—C77—H77 | 120.4 |
H30A—C30—H30B | 109.5 | C76—C77—C78 | 119.3 (3) |
H30A—C30—H30C | 109.5 | C78—C77—H77 | 120.4 |
H30B—C30—H30C | 109.5 | C73—C78—C77 | 119.8 (3) |
C29—C31—H31A | 109.5 | C73—C78—H78 | 120.1 |
C29—C31—H31B | 109.5 | C77—C78—H78 | 120.1 |
C29—C31—H31C | 109.5 | C82A—C83A—H83A | 119.9 |
H31A—C31—H31B | 109.5 | C84A—C83A—H83A | 119.9 |
H31A—C31—H31C | 109.5 | C84A—C83A—C82A | 120.3 (7) |
H31B—C31—H31C | 109.5 | C80A—C79A—H79A | 120.3 |
C29—C32—H32A | 109.5 | C84A—C79A—H79A | 120.3 |
C29—C32—H32B | 109.5 | C84A—C79A—C80A | 119.3 (6) |
C29—C32—H32C | 109.5 | C79A—C80A—H80A | 119.8 |
H32A—C32—H32B | 109.5 | C81A—C80A—C79A | 120.5 (5) |
H32A—C32—H32C | 109.5 | C81A—C80A—H80A | 119.8 |
H32B—C32—H32C | 109.5 | C80A—C81A—H81A | 120.2 |
C27—C33—H33A | 109.1 | C80A—C81A—C82A | 119.6 (5) |
C27—C33—H33B | 109.1 | C82A—C81A—H81A | 120.2 |
H33A—C33—H33B | 107.8 | C83A—C82A—H82A | 119.9 |
C34—C33—C27 | 112.68 (13) | C81A—C82A—C83A | 120.3 (6) |
C34—C33—H33A | 109.1 | C81A—C82A—H82A | 119.9 |
C34—C33—H33B | 109.1 | C83A—C84A—H84A | 120.1 |
C35—C34—C33 | 119.40 (15) | C79A—C84A—C83A | 119.8 (7) |
C39—C34—C33 | 122.32 (15) | C79A—C84A—H84A | 120.1 |
C39—C34—C35 | 118.27 (16) | C82—C81—H81 | 120.0 |
C34—C35—H35 | 118.8 | C82—C81—C80 | 120.0 |
C36—C35—C34 | 122.48 (16) | C80—C81—H81 | 120.0 |
C36—C35—H35 | 118.8 | C81—C82—H82 | 120.0 |
C35—C36—C37 | 117.26 (15) | C83—C82—C81 | 120.0 |
C35—C36—C40 | 123.07 (15) | C83—C82—H82 | 120.0 |
C37—C36—C40 | 119.66 (16) | C82—C83—H83 | 120.0 |
C36—C37—H37 | 118.8 | C82—C83—C84 | 120.0 |
C38—C37—C36 | 122.44 (16) | C84—C83—H83 | 120.0 |
C38—C37—H37 | 118.8 | C83—C84—H84 | 120.0 |
C37—C38—C39 | 118.08 (15) | C83—C84—C79 | 120.0 |
C37—C38—C44 | 119.80 (15) | C79—C84—H84 | 120.0 |
C39—C38—C44 | 122.12 (15) | C84—C79—H79 | 120.0 |
O4—C39—C34 | 119.30 (15) | C80—C79—C84 | 120.0 |
O4—C39—C38 | 119.26 (15) | C80—C79—H79 | 120.0 |
C34—C39—C38 | 121.44 (15) | C81—C80—H80 | 120.0 |
C36—C40—C41 | 112.04 (16) | C79—C80—C81 | 120.0 |
C36—C40—C42 | 109.65 (14) | C79—C80—H80 | 120.0 |
C41—C40—C42 | 108.10 (16) | C19A—C18A—C14 | 108.2 (2) |
C43—C40—C36 | 108.94 (15) | C21A—C18A—C14 | 112.84 (18) |
C43—C40—C41 | 108.31 (16) | C21A—C18A—C19A | 108.2 (2) |
C43—C40—C42 | 109.76 (17) | C21A—C18A—C20A | 108.4 (2) |
C40—C41—H41A | 109.5 | C20A—C18A—C14 | 109.43 (19) |
C40—C41—H41B | 109.5 | C20A—C18A—C19A | 109.73 (19) |
C40—C41—H41C | 109.5 | C18A—C19A—H19D | 109.5 |
H41A—C41—H41B | 109.5 | C18A—C19A—H19E | 109.5 |
H41A—C41—H41C | 109.5 | C18A—C19A—H19F | 109.5 |
H41B—C41—H41C | 109.5 | H19D—C19A—H19E | 109.5 |
C40—C42—H42A | 109.5 | H19D—C19A—H19F | 109.5 |
C40—C42—H42B | 109.5 | H19E—C19A—H19F | 109.5 |
C40—C42—H42C | 109.5 | C18A—C21A—H21D | 109.5 |
H42A—C42—H42B | 109.5 | C18A—C21A—H21E | 109.5 |
H42A—C42—H42C | 109.5 | C18A—C21A—H21F | 109.5 |
H42B—C42—H42C | 109.5 | H21D—C21A—H21E | 109.5 |
C40—C43—H43A | 109.5 | H21D—C21A—H21F | 109.5 |
C40—C43—H43B | 109.5 | H21E—C21A—H21F | 109.5 |
C40—C43—H43C | 109.5 | C18A—C20A—H20D | 109.5 |
H43A—C43—H43B | 109.5 | C18A—C20A—H20E | 109.5 |
H43A—C43—H43C | 109.5 | C18A—C20A—H20F | 109.5 |
H43B—C43—H43C | 109.5 | H20D—C20A—H20E | 109.5 |
C38—C44—H44A | 108.9 | H20D—C20A—H20F | 109.5 |
C38—C44—H44B | 108.9 | H20E—C20A—H20F | 109.5 |
O1—C1—C2—C3 | −179.43 (14) | C33—C34—C39—C38 | −177.90 (15) |
O1—C1—C2—C66 | 3.1 (2) | C34—C35—C36—C37 | −0.4 (2) |
O1—C1—C6—C5 | 178.89 (14) | C34—C35—C36—C40 | −179.47 (16) |
O1—C1—C6—C11 | −3.1 (2) | C35—C34—C39—O4 | −177.84 (14) |
O5—C45—C46—C44 | 3.5 (2) | C35—C34—C39—C38 | 1.8 (2) |
O5—C45—C46—C47 | −179.44 (14) | C35—C36—C37—C38 | 0.7 (2) |
O5—C45—C50—C49 | 178.86 (14) | C35—C36—C40—C41 | −5.7 (2) |
O5—C45—C50—C55 | −7.3 (2) | C35—C36—C40—C42 | −125.72 (18) |
O6—C57—C58—C59 | −179.45 (15) | C35—C36—C40—C43 | 114.14 (19) |
O6—C57—C58—C66 | −2.5 (2) | C36—C37—C38—C39 | 0.2 (2) |
C1—C2—C3—C4 | 0.3 (2) | C36—C37—C38—C44 | −179.05 (15) |
C1—C2—C66—C58 | 92.81 (18) | C37—C36—C40—C41 | 175.26 (16) |
C1—C6—C11—C12 | −95.69 (19) | C37—C36—C40—C42 | 55.2 (2) |
C2—C1—C6—C5 | −0.4 (2) | C37—C36—C40—C43 | −64.9 (2) |
C2—C1—C6—C11 | 177.61 (15) | C37—C38—C39—O4 | 178.17 (14) |
C2—C3—C4—C5 | 0.2 (2) | C37—C38—C39—C34 | −1.5 (2) |
C2—C3—C4—C7 | −179.50 (15) | C37—C38—C44—C46 | 84.80 (19) |
C3—C2—C66—C58 | −84.63 (18) | C38—C44—C46—C45 | 77.7 (2) |
C3—C4—C5—C6 | −0.8 (2) | C38—C44—C46—C47 | −99.30 (18) |
C3—C4—C7—C8 | 6.3 (2) | C39—C34—C35—C36 | −0.8 (2) |
C3—C4—C7—C9 | −114.73 (19) | C39—C38—C44—C46 | −94.37 (19) |
C3—C4—C7—C10 | 125.96 (19) | C40—C36—C37—C38 | 179.86 (16) |
C4—C5—C6—C1 | 0.9 (2) | C44—C38—C39—O4 | −2.6 (2) |
C4—C5—C6—C11 | −177.19 (15) | C44—C38—C39—C34 | 177.73 (15) |
C5—C4—C7—C8 | −173.41 (16) | C44—C46—C47—C48 | 176.67 (15) |
C5—C4—C7—C9 | 65.6 (2) | C45—C46—C47—C48 | −0.5 (2) |
C5—C4—C7—C10 | −53.7 (2) | C45—C50—C55—C56 | 93.7 (2) |
C5—C6—C11—C12 | 82.27 (19) | C46—C45—C50—C49 | −2.8 (2) |
C6—C1—C2—C3 | −0.2 (2) | C46—C45—C50—C55 | 171.00 (15) |
C6—C1—C2—C66 | −177.64 (14) | C46—C47—C48—C49 | −0.6 (2) |
C6—C11—C12—C13 | −104.46 (19) | C46—C47—C48—C51 | −176.34 (15) |
C6—C11—C12—C17 | 75.1 (2) | C47—C48—C49—C50 | 0.0 (2) |
C7—C4—C5—C6 | 178.93 (15) | C47—C48—C51—C52 | 66.7 (2) |
C11—C12—C13—C14 | 179.42 (17) | C47—C48—C51—C53 | −53.0 (2) |
C11—C12—C17—O2 | 3.0 (2) | C47—C48—C51—C54 | −173.41 (15) |
C11—C12—C17—C16 | −177.01 (16) | C48—C49—C50—C45 | 1.7 (2) |
C12—C13—C14—C15 | −1.8 (3) | C48—C49—C50—C55 | −172.29 (15) |
C12—C13—C14—C18 | −158.6 (7) | C49—C48—C51—C52 | −108.79 (18) |
C12—C13—C14—C18A | 175.4 (2) | C49—C48—C51—C53 | 131.51 (17) |
C13—C12—C17—O2 | −177.36 (16) | C49—C48—C51—C54 | 11.1 (2) |
C13—C12—C17—C16 | 2.6 (3) | C49—C50—C55—C56 | −92.56 (19) |
C13—C14—C15—C16 | 1.4 (3) | C50—C45—C46—C44 | −174.83 (15) |
C13—C14—C18—C19 | −70.5 (14) | C50—C45—C46—C47 | 2.2 (2) |
C13—C14—C18—C20 | 42.1 (15) | C50—C55—C56—C57 | −87.6 (2) |
C13—C14—C18—C21 | 170.1 (13) | C50—C55—C56—C61 | 100.25 (19) |
C13—C14—C18A—C19A | 124.3 (2) | C51—C48—C49—C50 | 175.56 (15) |
C13—C14—C18A—C21A | 4.6 (4) | C55—C56—C57—O6 | 7.2 (2) |
C13—C14—C18A—C20A | −116.2 (2) | C55—C56—C57—C58 | −170.56 (15) |
C14—C15—C16—C17 | 0.8 (3) | C55—C56—C61—C60 | 170.68 (15) |
C14—C15—C16—C22 | −179.63 (17) | C56—C57—C58—C59 | −1.7 (2) |
C15—C14—C18—C19 | 132.2 (12) | C56—C57—C58—C66 | 175.27 (15) |
C15—C14—C18—C20 | −115.1 (12) | C57—C56—C61—C60 | −1.8 (2) |
C15—C14—C18—C21 | 12.9 (16) | C57—C58—C59—C60 | 1.4 (2) |
C15—C14—C18A—C19A | −58.6 (3) | C57—C58—C66—C2 | −82.98 (19) |
C15—C14—C18A—C21A | −178.3 (2) | C58—C59—C60—C61 | −1.3 (2) |
C15—C14—C18A—C20A | 60.9 (3) | C58—C59—C60—C62 | 176.44 (15) |
C15—C16—C17—O2 | 177.06 (16) | C59—C58—C66—C2 | 93.92 (18) |
C15—C16—C17—C12 | −2.9 (3) | C59—C60—C61—C56 | 1.5 (2) |
C15—C16—C22—C23 | −86.83 (19) | C59—C60—C62—C63 | −8.3 (2) |
C16—C22—C23—C24 | 90.35 (19) | C59—C60—C62—C64 | 111.7 (2) |
C16—C22—C23—C28 | −89.98 (19) | C59—C60—C62—C65 | −129.08 (18) |
C17—C12—C13—C14 | −0.2 (3) | C61—C56—C57—O6 | 179.61 (15) |
C17—C16—C22—C23 | 92.70 (19) | C61—C56—C57—C58 | 1.8 (2) |
C18—C14—C15—C16 | 160.2 (6) | C61—C60—C62—C63 | 169.36 (18) |
C22—C16—C17—O2 | −2.5 (2) | C61—C60—C62—C64 | −70.6 (2) |
C22—C16—C17—C12 | 177.56 (16) | C61—C60—C62—C65 | 48.6 (2) |
C22—C23—C24—C25 | −179.73 (16) | C62—C60—C61—C56 | −176.30 (15) |
C22—C23—C28—O3 | 1.7 (2) | C66—C2—C3—C4 | 177.80 (15) |
C22—C23—C28—C27 | −177.57 (15) | C66—C58—C59—C60 | −175.57 (15) |
C23—C24—C25—C26 | −2.1 (2) | C67—C68—C69—C70 | 0.6 (3) |
C23—C24—C25—C29 | −178.32 (16) | C68—C67—C72—C71 | −0.8 (3) |
C24—C23—C28—O3 | −178.60 (15) | C68—C69—C70—C71 | −1.0 (3) |
C24—C23—C28—C27 | 2.1 (2) | C69—C70—C71—C72 | 0.5 (3) |
C24—C25—C26—C27 | 1.0 (3) | C70—C71—C72—C67 | 0.3 (3) |
C24—C25—C29—C30 | −38.5 (2) | C72—C67—C68—C69 | 0.3 (3) |
C24—C25—C29—C31 | 81.4 (2) | C73—C74—C75—C76 | 0.2 (4) |
C24—C25—C29—C32 | −157.99 (18) | C74—C73—C78—C77 | 0.2 (4) |
C25—C26—C27—C28 | 1.6 (3) | C74—C75—C76—C77 | −0.3 (4) |
C25—C26—C27—C33 | −177.85 (15) | C75—C76—C77—C78 | 0.3 (4) |
C26—C25—C29—C30 | 145.47 (19) | C76—C77—C78—C73 | −0.2 (4) |
C26—C25—C29—C31 | −94.6 (2) | C78—C73—C74—C75 | −0.2 (4) |
C26—C25—C29—C32 | 25.9 (2) | C79A—C80A—C81A—C82A | 0.2 (9) |
C26—C27—C28—O3 | 177.57 (15) | C80A—C79A—C84A—C83A | −5.5 (14) |
C26—C27—C28—C23 | −3.1 (2) | C80A—C81A—C82A—C83A | −0.2 (13) |
C26—C27—C33—C34 | 104.49 (18) | C82A—C83A—C84A—C79A | 5.6 (18) |
C27—C33—C34—C35 | −81.94 (19) | C84A—C83A—C82A—C81A | −2.7 (17) |
C27—C33—C34—C39 | 97.74 (18) | C84A—C79A—C80A—C81A | 2.7 (10) |
C28—C23—C24—C25 | 0.6 (2) | C81—C82—C83—C84 | 0.0 |
C28—C27—C33—C34 | −74.91 (19) | C82—C81—C80—C79 | 0.0 |
C29—C25—C26—C27 | 177.15 (16) | C82—C83—C84—C79 | 0.0 |
C33—C27—C28—O3 | −3.0 (2) | C83—C84—C79—C80 | 0.0 |
C33—C27—C28—C23 | 176.28 (15) | C84—C79—C80—C81 | 0.0 |
C33—C34—C35—C36 | 178.86 (15) | C80—C81—C82—C83 | 0.0 |
C33—C34—C39—O4 | 2.5 (2) | C18A—C14—C15—C16 | −175.8 (2) |
3(CH2Cl2)·C66H84O6 | F(000) = 2616 |
Mr = 1228.10 | Dx = 1.232 Mg m−3 |
Monoclinic, P21/c | Mo Kα radiation, λ = 0.71073 Å |
a = 17.8792 (10) Å | Cell parameters from 5262 reflections |
b = 19.6559 (15) Å | θ = 2.0–24.8° |
c = 18.9669 (10) Å | µ = 0.31 mm−1 |
β = 96.732 (5)° | T = 100 K |
V = 6619.6 (7) Å3 | Plate, colourless |
Z = 4 | 0.36 × 0.12 × 0.05 mm |
SuperNova, Dual, Cu at zero, Atlas diffractometer | Rint = 0.120 |
Absorption correction: multi-scan CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. | θmax = 26.4°, θmin = 1.5° |
Tmin = 0.52, Tmax = 1.00 | h = −22→16 |
42665 measured reflections | k = −24→24 |
13520 independent reflections | l = −23→23 |
7355 reflections with I > 2σ(I) |
Refinement on F2 | 35 restraints |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.119 | H-atom parameters constrained |
wR(F2) = 0.335 | w = 1/[σ2(Fo2) + (0.1277P)2 + 19.9101P] where P = (Fo2 + 2Fc2)/3 |
S = 1.06 | (Δ/σ)max < 0.001 |
13520 reflections | Δρmax = 0.74 e Å−3 |
781 parameters | Δρmin = −0.72 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. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Cl4 | 0.48646 (10) | 0.51939 (9) | 0.27218 (9) | 0.0415 (4) | |
Cl3 | 0.53281 (11) | 0.40040 (10) | 0.19502 (9) | 0.0471 (5) | |
O5 | 0.6874 (2) | 0.2619 (2) | 0.2777 (2) | 0.0315 (10) | |
H5 | 0.646596 | 0.256705 | 0.251470 | 0.047* | |
O1 | 0.8630 (2) | 0.1781 (2) | 0.1301 (2) | 0.0266 (9) | |
H1 | 0.849293 | 0.202769 | 0.162352 | 0.040* | |
O3 | 0.6085 (2) | 0.2285 (2) | 0.1152 (2) | 0.0330 (11) | |
H3 | 0.646641 | 0.225476 | 0.093444 | 0.049* | |
O6 | 0.8242 (2) | 0.2587 (2) | 0.2309 (2) | 0.0332 (10) | |
H6 | 0.781273 | 0.268802 | 0.241430 | 0.050* | |
O2 | 0.7371 (2) | 0.2253 (2) | 0.0626 (2) | 0.0325 (10) | |
H2 | 0.777542 | 0.213224 | 0.086344 | 0.049* | |
O4 | 0.5751 (2) | 0.1764 (2) | 0.2335 (2) | 0.0277 (9) | |
H4 | 0.577517 | 0.176818 | 0.189515 | 0.042* | |
C49 | 0.7187 (3) | 0.3698 (3) | 0.3309 (3) | 0.0220 (12) | |
C59 | 1.0029 (3) | 0.3431 (3) | 0.2889 (3) | 0.0238 (13) | |
H59 | 1.055327 | 0.334811 | 0.289746 | 0.029* | |
C48 | 0.7103 (3) | 0.4170 (3) | 0.3846 (3) | 0.0257 (13) | |
H48 | 0.738907 | 0.457846 | 0.386405 | 0.031* | |
C46 | 0.6197 (3) | 0.3456 (3) | 0.4296 (3) | 0.0260 (13) | |
H46 | 0.585087 | 0.337381 | 0.462979 | 0.031* | |
C38 | 0.5106 (3) | 0.2394 (3) | 0.3160 (3) | 0.0211 (12) | |
C55 | 0.7667 (3) | 0.3876 (3) | 0.2725 (3) | 0.0217 (12) | |
H55A | 0.763356 | 0.437443 | 0.264987 | 0.026* | |
H55B | 0.743509 | 0.365858 | 0.228166 | 0.026* | |
C27 | 0.4794 (3) | 0.2535 (3) | 0.0753 (3) | 0.0245 (13) | |
C34 | 0.4509 (3) | 0.2203 (3) | 0.1959 (3) | 0.0231 (13) | |
C60 | 0.9531 (3) | 0.2935 (3) | 0.2606 (3) | 0.0235 (13) | |
C29 | 0.3898 (3) | 0.3995 (3) | −0.0410 (3) | 0.0245 (13) | |
C45 | 0.6262 (3) | 0.2971 (3) | 0.3778 (3) | 0.0240 (13) | |
C35 | 0.3880 (3) | 0.2558 (3) | 0.2135 (3) | 0.0255 (13) | |
H35 | 0.346143 | 0.261298 | 0.178257 | 0.031* | |
C13 | 0.8208 (3) | 0.3062 (3) | −0.0829 (3) | 0.0281 (14) | |
H13 | 0.858080 | 0.296721 | −0.113251 | 0.034* | |
C50 | 0.6781 (3) | 0.3096 (3) | 0.3292 (3) | 0.0218 (12) | |
C39 | 0.5109 (3) | 0.2125 (3) | 0.2484 (3) | 0.0222 (12) | |
C12 | 0.8067 (3) | 0.2573 (3) | −0.0324 (3) | 0.0276 (14) | |
C66 | 0.9828 (3) | 0.2287 (3) | 0.2300 (3) | 0.0253 (13) | |
H66A | 1.034399 | 0.220149 | 0.253442 | 0.030* | |
H66B | 0.950835 | 0.190128 | 0.241691 | 0.030* | |
C37 | 0.4463 (3) | 0.2738 (3) | 0.3309 (3) | 0.0237 (13) | |
H37 | 0.444519 | 0.291579 | 0.377217 | 0.028* | |
C56 | 0.8499 (3) | 0.3685 (3) | 0.2824 (3) | 0.0216 (12) | |
C51 | 0.6538 (3) | 0.4594 (3) | 0.4926 (3) | 0.0289 (14) | |
C44 | 0.5774 (3) | 0.2346 (3) | 0.3731 (3) | 0.0253 (13) | |
H44A | 0.558751 | 0.227041 | 0.419595 | 0.030* | |
H44B | 0.608425 | 0.194783 | 0.363201 | 0.030* | |
C24 | 0.5258 (3) | 0.3693 (3) | 0.0076 (3) | 0.0274 (14) | |
H24 | 0.542159 | 0.408728 | −0.015093 | 0.033* | |
C47 | 0.6613 (3) | 0.4060 (3) | 0.4356 (3) | 0.0248 (13) | |
C6 | 0.9247 (3) | 0.2107 (3) | 0.0305 (3) | 0.0285 (14) | |
C36 | 0.3841 (3) | 0.2832 (3) | 0.2796 (3) | 0.0246 (13) | |
C28 | 0.5560 (3) | 0.2710 (3) | 0.0780 (3) | 0.0277 (14) | |
C1 | 0.9246 (3) | 0.2074 (3) | 0.1038 (3) | 0.0237 (13) | |
C57 | 0.9021 (3) | 0.4159 (3) | 0.3119 (3) | 0.0266 (13) | |
H57 | 0.884717 | 0.457412 | 0.329708 | 0.032* | |
C25 | 0.4488 (3) | 0.3533 (3) | −0.0007 (3) | 0.0276 (14) | |
C3 | 1.0478 (3) | 0.2556 (3) | 0.1212 (3) | 0.0271 (14) | |
H3A | 1.089636 | 0.271316 | 0.152525 | 0.032* | |
C16 | 0.7138 (3) | 0.3340 (3) | 0.0078 (3) | 0.0275 (14) | |
C33 | 0.4532 (3) | 0.1961 (3) | 0.1202 (3) | 0.0254 (13) | |
H33A | 0.402430 | 0.180884 | 0.099972 | 0.031* | |
H33B | 0.488071 | 0.157053 | 0.119900 | 0.031* | |
C61 | 0.8755 (3) | 0.3071 (3) | 0.2583 (3) | 0.0237 (13) | |
C23 | 0.5788 (3) | 0.3296 (3) | 0.0477 (3) | 0.0259 (13) | |
C26 | 0.4284 (3) | 0.2959 (3) | 0.0346 (3) | 0.0245 (13) | |
H26 | 0.376403 | 0.284556 | 0.030891 | 0.029* | |
C15 | 0.7288 (3) | 0.3806 (3) | −0.0438 (3) | 0.0272 (14) | |
H15 | 0.701864 | 0.422359 | −0.047877 | 0.033* | |
C4 | 1.0516 (3) | 0.2591 (3) | 0.0495 (3) | 0.0295 (14) | |
C2 | 0.9850 (3) | 0.2300 (3) | 0.1506 (3) | 0.0253 (13) | |
C5 | 0.9891 (3) | 0.2365 (3) | 0.0051 (3) | 0.0277 (14) | |
H5A | 0.990386 | 0.238627 | −0.044819 | 0.033* | |
C32 | 0.3517 (4) | 0.4390 (3) | 0.0146 (3) | 0.0320 (15) | |
H32A | 0.328787 | 0.406955 | 0.045312 | 0.048* | |
H32B | 0.312576 | 0.468688 | −0.009356 | 0.048* | |
H32C | 0.389288 | 0.466726 | 0.043367 | 0.048* | |
C14 | 0.7834 (3) | 0.3672 (3) | −0.0907 (3) | 0.0325 (15) | |
C17 | 0.7522 (3) | 0.2719 (3) | 0.0130 (3) | 0.0258 (13) | |
C30 | 0.4228 (4) | 0.4483 (4) | −0.0912 (3) | 0.0353 (15) | |
H30A | 0.457874 | 0.479398 | −0.063813 | 0.053* | |
H30B | 0.382192 | 0.474439 | −0.117706 | 0.053* | |
H30C | 0.449799 | 0.422375 | −0.124453 | 0.053* | |
C65 | 1.1154 (3) | 0.4462 (4) | 0.3292 (4) | 0.0436 (18) | |
H65A | 1.135089 | 0.405243 | 0.354279 | 0.065* | |
H65B | 1.147523 | 0.485159 | 0.344489 | 0.065* | |
H65C | 1.115072 | 0.439612 | 0.277910 | 0.065* | |
C40 | 0.3136 (3) | 0.3236 (3) | 0.2957 (3) | 0.0272 (14) | |
C58 | 0.9803 (3) | 0.4037 (3) | 0.3160 (3) | 0.0292 (14) | |
C11 | 0.8560 (3) | 0.1946 (3) | −0.0213 (3) | 0.0279 (14) | |
H11A | 0.827297 | 0.156998 | −0.002441 | 0.033* | |
H11B | 0.871906 | 0.179787 | −0.067168 | 0.033* | |
C22 | 0.6612 (3) | 0.3542 (4) | 0.0619 (3) | 0.0298 (15) | |
H22A | 0.660771 | 0.404472 | 0.065015 | 0.036* | |
H22B | 0.682679 | 0.336708 | 0.108837 | 0.036* | |
C54 | 0.6288 (4) | 0.5272 (4) | 0.4567 (4) | 0.0419 (17) | |
H54A | 0.668864 | 0.544578 | 0.430521 | 0.063* | |
H54B | 0.618474 | 0.560321 | 0.492980 | 0.063* | |
H54C | 0.583010 | 0.519938 | 0.423751 | 0.063* | |
C68 | 0.5268 (4) | 0.4369 (4) | 0.2784 (3) | 0.0388 (17) | |
H68A | 0.577877 | 0.439622 | 0.304714 | 0.047* | |
H68B | 0.495923 | 0.407144 | 0.305642 | 0.047* | |
C43 | 0.3199 (4) | 0.3492 (4) | 0.3724 (3) | 0.0367 (16) | |
H43A | 0.326832 | 0.310357 | 0.404960 | 0.055* | |
H43B | 0.273725 | 0.373551 | 0.380159 | 0.055* | |
H43C | 0.363085 | 0.379929 | 0.381236 | 0.055* | |
C42 | 0.2436 (3) | 0.2779 (4) | 0.2826 (3) | 0.0312 (15) | |
H42A | 0.235795 | 0.264627 | 0.232419 | 0.047* | |
H42B | 0.199353 | 0.302770 | 0.294670 | 0.047* | |
H42C | 0.251003 | 0.237029 | 0.312192 | 0.047* | |
C41 | 0.3026 (4) | 0.3844 (3) | 0.2460 (4) | 0.0360 (16) | |
H41A | 0.346716 | 0.414223 | 0.253799 | 0.054* | |
H41B | 0.257569 | 0.409638 | 0.255434 | 0.054* | |
H41C | 0.296456 | 0.368483 | 0.196684 | 0.054* | |
C7 | 1.1202 (3) | 0.2852 (3) | 0.0163 (3) | 0.0401 (18) | |
C18 | 0.7985 (3) | 0.4216 (3) | −0.1451 (3) | 0.0348 (16) | |
C31 | 0.3299 (3) | 0.3573 (4) | −0.0854 (3) | 0.0327 (15) | |
H31A | 0.353631 | 0.330364 | −0.120112 | 0.049* | |
H31B | 0.292168 | 0.387722 | −0.110314 | 0.049* | |
H31C | 0.305424 | 0.326821 | −0.054242 | 0.049* | |
C52 | 0.5952 (4) | 0.4407 (4) | 0.5417 (4) | 0.0450 (18) | |
H52A | 0.545919 | 0.435199 | 0.513715 | 0.067* | |
H52B | 0.592319 | 0.477007 | 0.576765 | 0.067* | |
H52C | 0.609708 | 0.398026 | 0.566251 | 0.067* | |
C21 | 0.8148 (5) | 0.4901 (4) | −0.1084 (5) | 0.059 (2) | |
H21A | 0.769034 | 0.506899 | −0.090359 | 0.089* | |
H21B | 0.831040 | 0.522817 | −0.142478 | 0.089* | |
H21C | 0.854722 | 0.484524 | −0.068778 | 0.089* | |
C53 | 0.7299 (4) | 0.4701 (4) | 0.5381 (4) | 0.0441 (19) | |
H53A | 0.747963 | 0.426620 | 0.558803 | 0.066* | |
H53B | 0.723695 | 0.502603 | 0.576188 | 0.066* | |
H53C | 0.766619 | 0.488031 | 0.508292 | 0.066* | |
C9 | 1.1498 (4) | 0.2301 (4) | −0.0307 (4) | 0.058 (2) | |
H9A | 1.166877 | 0.190713 | −0.001383 | 0.088* | |
H9B | 1.192083 | 0.248312 | −0.053364 | 0.088* | |
H9C | 1.109491 | 0.216044 | −0.067255 | 0.088* | |
C8 | 1.1837 (4) | 0.3065 (5) | 0.0731 (3) | 0.068 (3) | |
H8A | 1.164659 | 0.340192 | 0.104719 | 0.102* | |
H8B | 1.224948 | 0.326480 | 0.050292 | 0.102* | |
H8C | 1.202188 | 0.266578 | 0.100801 | 0.102* | |
C62 | 1.0344 (3) | 0.4599 (3) | 0.3462 (3) | 0.0407 (18) | |
C64 | 1.0358 (5) | 0.4598 (6) | 0.4269 (4) | 0.080 (4) | |
H64A | 1.051677 | 0.414874 | 0.445543 | 0.121* | |
H64B | 0.985327 | 0.469968 | 0.439295 | 0.121* | |
H64C | 1.071315 | 0.494335 | 0.447560 | 0.121* | |
C19 | 0.8683 (5) | 0.4033 (5) | −0.1804 (5) | 0.070 (3) | |
H19A | 0.912736 | 0.404112 | −0.144914 | 0.104* | |
H19B | 0.874654 | 0.436337 | −0.217918 | 0.104* | |
H19C | 0.862184 | 0.357638 | −0.201096 | 0.104* | |
C10 | 1.0975 (4) | 0.3473 (4) | −0.0308 (4) | 0.060 (2) | |
H10A | 1.062563 | 0.332995 | −0.071814 | 0.090* | |
H10B | 1.142507 | 0.367368 | −0.047196 | 0.090* | |
H10C | 1.072847 | 0.381079 | −0.003273 | 0.090* | |
C20 | 0.7303 (5) | 0.4283 (5) | −0.2004 (5) | 0.076 (3) | |
H20A | 0.715789 | 0.383210 | −0.219413 | 0.115* | |
H20B | 0.742763 | 0.457796 | −0.238946 | 0.115* | |
H20C | 0.688398 | 0.448105 | −0.178409 | 0.115* | |
C63 | 1.0109 (4) | 0.5304 (4) | 0.3155 (6) | 0.069 (3) | |
H63A | 1.051875 | 0.562914 | 0.327620 | 0.103* | |
H63B | 0.965733 | 0.545859 | 0.335526 | 0.103* | |
H63C | 0.999974 | 0.527147 | 0.263709 | 0.103* | |
Cl2 | 0.82195 (11) | 0.47243 (13) | 0.11614 (10) | 0.0590 (6) | |
Cl1 | 0.97651 (15) | 0.45607 (17) | 0.0893 (2) | 0.1015 (10) | |
C67 | 0.8922 (4) | 0.4129 (4) | 0.1017 (4) | 0.0475 (19) | |
H67A | 0.875359 | 0.385264 | 0.059164 | 0.057* | |
H67B | 0.901182 | 0.381988 | 0.142983 | 0.057* | |
Cl6 | 0.6871 (2) | 0.5761 (2) | 0.27045 (17) | 0.0863 (15) | 0.720 (6) |
Cl5 | 0.8210 (3) | 0.5998 (3) | 0.3700 (3) | 0.1051 (19) | 0.720 (6) |
C69 | 0.7836 (5) | 0.5961 (10) | 0.2807 (8) | 0.111 (6) | 0.720 (6) |
H69A | 0.811091 | 0.561321 | 0.256203 | 0.134* | 0.720 (6) |
H69B | 0.790984 | 0.640612 | 0.258067 | 0.134* | 0.720 (6) |
C69A | 0.830 (2) | 0.639 (3) | 0.319 (2) | 0.136 (12) | 0.280 (6) |
H69C | 0.833026 | 0.686336 | 0.302650 | 0.163* | 0.280 (6) |
H69D | 0.879874 | 0.625684 | 0.343527 | 0.163* | 0.280 (6) |
Cl6A | 0.7615 (9) | 0.6332 (8) | 0.3802 (7) | 0.131 (6) | 0.280 (6) |
Cl5A | 0.8049 (12) | 0.5848 (10) | 0.2467 (9) | 0.176 (11) | 0.280 (6) |
U11 | U22 | U33 | U12 | U13 | U23 | |
Cl4 | 0.0429 (10) | 0.0419 (11) | 0.0407 (9) | 0.0089 (8) | 0.0085 (7) | −0.0025 (8) |
Cl3 | 0.0658 (12) | 0.0424 (11) | 0.0355 (9) | −0.0010 (9) | 0.0161 (8) | −0.0060 (8) |
O5 | 0.019 (2) | 0.039 (3) | 0.037 (2) | 0.003 (2) | 0.0064 (17) | −0.009 (2) |
O1 | 0.020 (2) | 0.031 (3) | 0.031 (2) | −0.0040 (18) | 0.0126 (16) | −0.0030 (18) |
O3 | 0.016 (2) | 0.052 (3) | 0.033 (2) | 0.008 (2) | 0.0090 (17) | 0.002 (2) |
O6 | 0.017 (2) | 0.041 (3) | 0.045 (2) | −0.005 (2) | 0.0169 (18) | −0.011 (2) |
O2 | 0.015 (2) | 0.050 (3) | 0.033 (2) | 0.005 (2) | 0.0046 (17) | 0.003 (2) |
O4 | 0.020 (2) | 0.035 (3) | 0.030 (2) | 0.0015 (19) | 0.0087 (16) | −0.0023 (19) |
C49 | 0.010 (3) | 0.033 (4) | 0.024 (3) | 0.004 (2) | 0.006 (2) | 0.001 (2) |
C59 | 0.010 (3) | 0.036 (4) | 0.027 (3) | −0.001 (2) | 0.007 (2) | −0.002 (3) |
C48 | 0.013 (3) | 0.035 (4) | 0.030 (3) | 0.004 (3) | 0.003 (2) | −0.002 (3) |
C46 | 0.016 (3) | 0.038 (4) | 0.025 (3) | 0.006 (3) | 0.008 (2) | 0.002 (3) |
C38 | 0.016 (3) | 0.028 (3) | 0.020 (3) | −0.003 (2) | 0.007 (2) | 0.008 (2) |
C55 | 0.009 (2) | 0.030 (3) | 0.027 (3) | 0.002 (2) | 0.006 (2) | −0.001 (2) |
C27 | 0.020 (3) | 0.033 (4) | 0.022 (3) | −0.005 (3) | 0.010 (2) | −0.007 (2) |
C34 | 0.015 (3) | 0.028 (3) | 0.027 (3) | −0.002 (2) | 0.003 (2) | 0.003 (2) |
C60 | 0.019 (3) | 0.034 (4) | 0.019 (3) | 0.005 (3) | 0.009 (2) | 0.004 (2) |
C29 | 0.018 (3) | 0.030 (4) | 0.027 (3) | 0.000 (3) | 0.011 (2) | 0.002 (3) |
C45 | 0.013 (3) | 0.033 (4) | 0.025 (3) | 0.005 (2) | 0.000 (2) | 0.004 (2) |
C35 | 0.016 (3) | 0.036 (4) | 0.026 (3) | −0.008 (3) | 0.006 (2) | 0.004 (3) |
C13 | 0.020 (3) | 0.032 (4) | 0.034 (3) | −0.005 (3) | 0.010 (2) | −0.009 (3) |
C50 | 0.017 (3) | 0.025 (3) | 0.025 (3) | 0.003 (2) | 0.006 (2) | −0.002 (2) |
C39 | 0.012 (3) | 0.021 (3) | 0.036 (3) | −0.006 (2) | 0.011 (2) | 0.004 (2) |
C12 | 0.017 (3) | 0.033 (4) | 0.032 (3) | −0.005 (3) | 0.001 (2) | −0.010 (3) |
C66 | 0.016 (3) | 0.027 (3) | 0.034 (3) | −0.004 (2) | 0.009 (2) | −0.003 (3) |
C37 | 0.017 (3) | 0.028 (3) | 0.028 (3) | −0.002 (2) | 0.010 (2) | 0.005 (2) |
C56 | 0.013 (3) | 0.030 (3) | 0.023 (3) | 0.004 (2) | 0.009 (2) | 0.006 (2) |
C51 | 0.026 (3) | 0.035 (4) | 0.027 (3) | 0.002 (3) | 0.011 (2) | −0.007 (3) |
C44 | 0.016 (3) | 0.035 (4) | 0.027 (3) | 0.000 (3) | 0.010 (2) | 0.004 (3) |
C24 | 0.021 (3) | 0.032 (4) | 0.032 (3) | −0.003 (3) | 0.015 (2) | −0.007 (3) |
C47 | 0.016 (3) | 0.036 (4) | 0.024 (3) | 0.006 (3) | 0.008 (2) | 0.003 (3) |
C6 | 0.021 (3) | 0.032 (4) | 0.034 (3) | 0.003 (3) | 0.008 (2) | −0.002 (3) |
C36 | 0.019 (3) | 0.030 (4) | 0.026 (3) | 0.002 (3) | 0.007 (2) | 0.005 (2) |
C28 | 0.019 (3) | 0.042 (4) | 0.022 (3) | 0.005 (3) | 0.005 (2) | −0.006 (3) |
C1 | 0.014 (3) | 0.026 (3) | 0.033 (3) | 0.000 (2) | 0.012 (2) | 0.002 (3) |
C57 | 0.022 (3) | 0.037 (4) | 0.022 (3) | −0.001 (3) | 0.010 (2) | −0.004 (3) |
C25 | 0.020 (3) | 0.037 (4) | 0.026 (3) | −0.005 (3) | 0.005 (2) | −0.009 (3) |
C3 | 0.012 (3) | 0.040 (4) | 0.029 (3) | −0.002 (3) | 0.005 (2) | −0.007 (3) |
C16 | 0.017 (3) | 0.032 (4) | 0.036 (3) | −0.005 (3) | 0.010 (2) | −0.010 (3) |
C33 | 0.015 (3) | 0.036 (4) | 0.026 (3) | 0.001 (3) | 0.004 (2) | −0.003 (3) |
C61 | 0.017 (3) | 0.033 (4) | 0.022 (3) | −0.002 (3) | 0.006 (2) | 0.003 (2) |
C23 | 0.018 (3) | 0.039 (4) | 0.022 (3) | −0.003 (3) | 0.006 (2) | −0.008 (3) |
C26 | 0.015 (3) | 0.034 (4) | 0.026 (3) | −0.002 (3) | 0.008 (2) | −0.006 (3) |
C15 | 0.016 (3) | 0.031 (4) | 0.035 (3) | −0.004 (3) | 0.007 (2) | −0.008 (3) |
C4 | 0.017 (3) | 0.043 (4) | 0.029 (3) | −0.005 (3) | 0.008 (2) | −0.004 (3) |
C2 | 0.020 (3) | 0.026 (3) | 0.031 (3) | 0.004 (3) | 0.008 (2) | −0.003 (3) |
C5 | 0.022 (3) | 0.034 (4) | 0.030 (3) | 0.000 (3) | 0.014 (2) | −0.003 (3) |
C32 | 0.030 (3) | 0.036 (4) | 0.032 (3) | 0.005 (3) | 0.012 (3) | −0.005 (3) |
C14 | 0.017 (3) | 0.038 (4) | 0.045 (4) | −0.004 (3) | 0.013 (3) | −0.003 (3) |
C17 | 0.010 (3) | 0.032 (4) | 0.035 (3) | −0.008 (2) | 0.000 (2) | 0.000 (3) |
C30 | 0.027 (3) | 0.040 (4) | 0.039 (3) | 0.000 (3) | 0.002 (3) | 0.003 (3) |
C65 | 0.022 (3) | 0.052 (5) | 0.058 (4) | −0.011 (3) | 0.008 (3) | −0.011 (4) |
C40 | 0.016 (3) | 0.036 (4) | 0.031 (3) | 0.002 (3) | 0.007 (2) | −0.004 (3) |
C58 | 0.013 (3) | 0.049 (4) | 0.026 (3) | 0.001 (3) | 0.005 (2) | 0.000 (3) |
C11 | 0.022 (3) | 0.037 (4) | 0.027 (3) | 0.000 (3) | 0.007 (2) | −0.013 (3) |
C22 | 0.012 (3) | 0.040 (4) | 0.039 (3) | −0.003 (3) | 0.012 (2) | −0.014 (3) |
C54 | 0.046 (4) | 0.046 (5) | 0.036 (4) | 0.009 (4) | 0.015 (3) | −0.005 (3) |
C68 | 0.033 (4) | 0.049 (5) | 0.034 (3) | 0.006 (3) | 0.006 (3) | −0.001 (3) |
C43 | 0.022 (3) | 0.046 (4) | 0.042 (4) | 0.004 (3) | 0.002 (3) | −0.013 (3) |
C42 | 0.017 (3) | 0.041 (4) | 0.036 (3) | −0.002 (3) | 0.006 (2) | −0.003 (3) |
C41 | 0.023 (3) | 0.033 (4) | 0.053 (4) | 0.008 (3) | 0.009 (3) | 0.000 (3) |
C7 | 0.025 (3) | 0.068 (5) | 0.030 (3) | −0.022 (3) | 0.015 (3) | −0.006 (3) |
C18 | 0.029 (3) | 0.038 (4) | 0.042 (4) | −0.003 (3) | 0.021 (3) | −0.003 (3) |
C31 | 0.021 (3) | 0.043 (4) | 0.035 (3) | −0.003 (3) | 0.004 (2) | −0.004 (3) |
C52 | 0.050 (4) | 0.051 (5) | 0.039 (4) | −0.009 (4) | 0.024 (3) | −0.009 (3) |
C21 | 0.072 (6) | 0.040 (5) | 0.073 (6) | −0.007 (4) | 0.041 (5) | 0.000 (4) |
C53 | 0.036 (4) | 0.057 (5) | 0.038 (4) | 0.014 (4) | −0.002 (3) | −0.022 (3) |
C9 | 0.024 (4) | 0.102 (7) | 0.052 (4) | −0.013 (4) | 0.019 (3) | −0.014 (5) |
C8 | 0.045 (5) | 0.119 (9) | 0.043 (4) | −0.048 (5) | 0.021 (4) | −0.023 (5) |
C62 | 0.021 (3) | 0.050 (5) | 0.053 (4) | −0.008 (3) | 0.012 (3) | −0.022 (4) |
C64 | 0.043 (5) | 0.138 (10) | 0.063 (5) | −0.038 (6) | 0.016 (4) | −0.058 (6) |
C19 | 0.068 (6) | 0.053 (6) | 0.099 (7) | 0.015 (5) | 0.059 (5) | 0.017 (5) |
C10 | 0.037 (4) | 0.069 (6) | 0.077 (6) | −0.012 (4) | 0.019 (4) | 0.011 (5) |
C20 | 0.072 (6) | 0.076 (7) | 0.076 (6) | −0.022 (5) | −0.010 (5) | 0.036 (5) |
C63 | 0.029 (4) | 0.042 (5) | 0.135 (9) | −0.011 (4) | 0.011 (5) | −0.020 (5) |
Cl2 | 0.0429 (11) | 0.0824 (17) | 0.0513 (11) | −0.0052 (11) | 0.0045 (8) | 0.0104 (10) |
Cl1 | 0.0617 (16) | 0.091 (2) | 0.162 (3) | −0.0128 (15) | 0.0572 (17) | 0.002 (2) |
C67 | 0.057 (5) | 0.042 (5) | 0.044 (4) | −0.006 (4) | 0.008 (3) | 0.013 (3) |
Cl6 | 0.121 (3) | 0.090 (3) | 0.0510 (18) | 0.053 (2) | 0.0206 (18) | 0.0231 (17) |
Cl5 | 0.073 (3) | 0.100 (3) | 0.150 (4) | −0.035 (2) | 0.050 (3) | −0.071 (3) |
C69 | 0.185 (11) | 0.040 (11) | 0.117 (10) | −0.031 (12) | 0.052 (11) | 0.013 (10) |
C69A | 0.135 (15) | 0.134 (15) | 0.138 (13) | −0.003 (10) | 0.008 (9) | −0.007 (9) |
Cl6A | 0.131 (12) | 0.134 (12) | 0.121 (10) | −0.009 (10) | −0.012 (8) | 0.036 (9) |
Cl5A | 0.22 (2) | 0.110 (12) | 0.171 (17) | 0.064 (13) | −0.109 (15) | −0.015 (11) |
Cl4—C68 | 1.773 (7) | C4—C5 | 1.392 (8) |
Cl3—C68 | 1.751 (7) | C4—C7 | 1.530 (8) |
O5—H5 | 0.8400 | C5—H5A | 0.9500 |
O5—C50 | 1.379 (7) | C32—H32A | 0.9800 |
O1—H1 | 0.8400 | C32—H32B | 0.9800 |
O1—C1 | 1.386 (6) | C32—H32C | 0.9800 |
O3—H3 | 0.8400 | C14—C18 | 1.531 (8) |
O3—C28 | 1.385 (7) | C30—H30A | 0.9800 |
O6—H6 | 0.8400 | C30—H30B | 0.9800 |
O6—C61 | 1.380 (7) | C30—H30C | 0.9800 |
O2—H2 | 0.8400 | C65—H65A | 0.9800 |
O2—C17 | 1.362 (7) | C65—H65B | 0.9800 |
O4—H4 | 0.8400 | C65—H65C | 0.9800 |
O4—C39 | 1.406 (7) | C65—C62 | 1.543 (7) |
C49—C48 | 1.399 (8) | C40—C43 | 1.530 (8) |
C49—C55 | 1.519 (7) | C40—C42 | 1.538 (8) |
C49—C50 | 1.387 (8) | C40—C41 | 1.520 (9) |
C59—H59 | 0.9500 | C58—C62 | 1.533 (7) |
C59—C60 | 1.385 (8) | C11—H11A | 0.9900 |
C59—C58 | 1.377 (9) | C11—H11B | 0.9900 |
C48—H48 | 0.9500 | C22—H22A | 0.9900 |
C48—C47 | 1.396 (8) | C22—H22B | 0.9900 |
C46—H46 | 0.9500 | C54—H54A | 0.9800 |
C46—C45 | 1.383 (8) | C54—H54B | 0.9800 |
C46—C47 | 1.399 (9) | C54—H54C | 0.9800 |
C38—C39 | 1.388 (8) | C68—H68A | 0.9900 |
C38—C37 | 1.391 (8) | C68—H68B | 0.9900 |
C38—C44 | 1.519 (7) | C43—H43A | 0.9800 |
C55—H55A | 0.9900 | C43—H43B | 0.9800 |
C55—H55B | 0.9900 | C43—H43C | 0.9800 |
C55—C56 | 1.525 (7) | C42—H42A | 0.9800 |
C27—C28 | 1.407 (8) | C42—H42B | 0.9800 |
C27—C33 | 1.520 (8) | C42—H42C | 0.9800 |
C27—C26 | 1.401 (8) | C41—H41A | 0.9800 |
C34—C35 | 1.396 (8) | C41—H41B | 0.9800 |
C34—C39 | 1.385 (8) | C41—H41C | 0.9800 |
C34—C33 | 1.518 (8) | C7—C9 | 1.536 (5) |
C60—C66 | 1.521 (8) | C7—C8 | 1.530 (5) |
C60—C61 | 1.409 (8) | C7—C10 | 1.539 (5) |
C29—C25 | 1.528 (8) | C18—C21 | 1.528 (9) |
C29—C32 | 1.532 (8) | C18—C19 | 1.527 (8) |
C29—C30 | 1.519 (8) | C18—C20 | 1.517 (9) |
C29—C31 | 1.527 (8) | C31—H31A | 0.9800 |
C45—C50 | 1.403 (8) | C31—H31B | 0.9800 |
C45—C44 | 1.503 (8) | C31—H31C | 0.9800 |
C35—H35 | 0.9500 | C52—H52A | 0.9800 |
C35—C36 | 1.374 (8) | C52—H52B | 0.9800 |
C13—H13 | 0.9500 | C52—H52C | 0.9800 |
C13—C12 | 1.401 (9) | C21—H21A | 0.9800 |
C13—C14 | 1.372 (9) | C21—H21B | 0.9800 |
C12—C17 | 1.404 (8) | C21—H21C | 0.9800 |
C12—C11 | 1.516 (9) | C53—H53A | 0.9800 |
C66—H66A | 0.9900 | C53—H53B | 0.9800 |
C66—H66B | 0.9900 | C53—H53C | 0.9800 |
C66—C2 | 1.512 (8) | C9—H9A | 0.9800 |
C37—H37 | 0.9500 | C9—H9B | 0.9800 |
C37—C36 | 1.400 (8) | C9—H9C | 0.9800 |
C56—C57 | 1.388 (8) | C8—H8A | 0.9800 |
C56—C61 | 1.387 (8) | C8—H8B | 0.9800 |
C51—C47 | 1.524 (8) | C8—H8C | 0.9800 |
C51—C54 | 1.539 (10) | C62—C64 | 1.528 (7) |
C51—C52 | 1.527 (9) | C62—C63 | 1.543 (8) |
C51—C53 | 1.538 (9) | C64—H64A | 0.9800 |
C44—H44A | 0.9900 | C64—H64B | 0.9800 |
C44—H44B | 0.9900 | C64—H64C | 0.9800 |
C24—H24 | 0.9500 | C19—H19A | 0.9800 |
C24—C25 | 1.403 (8) | C19—H19B | 0.9800 |
C24—C23 | 1.383 (9) | C19—H19C | 0.9800 |
C6—C1 | 1.392 (8) | C10—H10A | 0.9800 |
C6—C5 | 1.395 (8) | C10—H10B | 0.9800 |
C6—C11 | 1.514 (8) | C10—H10C | 0.9800 |
C36—C40 | 1.551 (8) | C20—H20A | 0.9800 |
C28—C23 | 1.371 (9) | C20—H20B | 0.9800 |
C1—C2 | 1.388 (8) | C20—H20C | 0.9800 |
C57—H57 | 0.9500 | C63—H63A | 0.9800 |
C57—C58 | 1.412 (8) | C63—H63B | 0.9800 |
C25—C26 | 1.381 (9) | C63—H63C | 0.9800 |
C3—H3A | 0.9500 | Cl2—C67 | 1.761 (8) |
C3—C4 | 1.372 (8) | Cl1—C67 | 1.769 (8) |
C3—C2 | 1.404 (8) | C67—H67A | 0.9900 |
C16—C15 | 1.389 (9) | C67—H67B | 0.9900 |
C16—C17 | 1.398 (9) | Cl6—C69 | 1.758 (5) |
C16—C22 | 1.524 (8) | Cl5—C69 | 1.748 (15) |
C33—H33A | 0.9900 | C69—H69A | 0.9900 |
C33—H33B | 0.9900 | C69—H69B | 0.9900 |
C23—C22 | 1.543 (8) | C69A—H69C | 0.9900 |
C26—H26 | 0.9500 | C69A—H69D | 0.9900 |
C15—H15 | 0.9500 | C69A—Cl6A | 1.78 (2) |
C15—C14 | 1.420 (8) | C69A—Cl5A | 1.757 (19) |
C50—O5—H5 | 109.5 | H65A—C65—H65B | 109.5 |
C1—O1—H1 | 109.5 | H65A—C65—H65C | 109.5 |
C28—O3—H3 | 109.5 | H65B—C65—H65C | 109.5 |
C61—O6—H6 | 109.5 | C62—C65—H65A | 109.5 |
C17—O2—H2 | 109.5 | C62—C65—H65B | 109.5 |
C39—O4—H4 | 109.5 | C62—C65—H65C | 109.5 |
C48—C49—C55 | 119.7 (5) | C43—C40—C36 | 112.6 (5) |
C50—C49—C48 | 118.8 (5) | C43—C40—C42 | 108.3 (5) |
C50—C49—C55 | 121.3 (5) | C42—C40—C36 | 109.5 (5) |
C60—C59—H59 | 118.3 | C41—C40—C36 | 109.2 (5) |
C58—C59—H59 | 118.3 | C41—C40—C43 | 108.8 (6) |
C58—C59—C60 | 123.4 (5) | C41—C40—C42 | 108.4 (5) |
C49—C48—H48 | 118.9 | C59—C58—C57 | 117.2 (5) |
C47—C48—C49 | 122.1 (6) | C59—C58—C62 | 124.2 (5) |
C47—C48—H48 | 118.9 | C57—C58—C62 | 118.5 (6) |
C45—C46—H46 | 118.2 | C12—C11—H11A | 109.8 |
C45—C46—C47 | 123.7 (5) | C12—C11—H11B | 109.8 |
C47—C46—H46 | 118.2 | C6—C11—C12 | 109.5 (5) |
C39—C38—C37 | 117.7 (5) | C6—C11—H11A | 109.8 |
C39—C38—C44 | 123.2 (5) | C6—C11—H11B | 109.8 |
C37—C38—C44 | 119.1 (5) | H11A—C11—H11B | 108.2 |
C49—C55—H55A | 107.6 | C16—C22—C23 | 117.0 (5) |
C49—C55—H55B | 107.6 | C16—C22—H22A | 108.0 |
C49—C55—C56 | 118.7 (5) | C16—C22—H22B | 108.0 |
H55A—C55—H55B | 107.1 | C23—C22—H22A | 108.0 |
C56—C55—H55A | 107.6 | C23—C22—H22B | 108.0 |
C56—C55—H55B | 107.6 | H22A—C22—H22B | 107.3 |
C28—C27—C33 | 121.6 (5) | C51—C54—H54A | 109.5 |
C26—C27—C28 | 116.3 (6) | C51—C54—H54B | 109.5 |
C26—C27—C33 | 121.8 (5) | C51—C54—H54C | 109.5 |
C35—C34—C33 | 119.7 (5) | H54A—C54—H54B | 109.5 |
C39—C34—C35 | 117.5 (5) | H54A—C54—H54C | 109.5 |
C39—C34—C33 | 122.7 (5) | H54B—C54—H54C | 109.5 |
C59—C60—C66 | 120.0 (5) | Cl4—C68—H68A | 109.1 |
C59—C60—C61 | 117.6 (6) | Cl4—C68—H68B | 109.1 |
C61—C60—C66 | 122.3 (5) | Cl3—C68—Cl4 | 112.5 (4) |
C25—C29—C32 | 107.1 (5) | Cl3—C68—H68A | 109.1 |
C30—C29—C25 | 113.1 (5) | Cl3—C68—H68B | 109.1 |
C30—C29—C32 | 110.4 (5) | H68A—C68—H68B | 107.8 |
C30—C29—C31 | 107.2 (5) | C40—C43—H43A | 109.5 |
C31—C29—C25 | 110.6 (5) | C40—C43—H43B | 109.5 |
C31—C29—C32 | 108.4 (5) | C40—C43—H43C | 109.5 |
C46—C45—C50 | 117.5 (6) | H43A—C43—H43B | 109.5 |
C46—C45—C44 | 120.6 (5) | H43A—C43—H43C | 109.5 |
C50—C45—C44 | 121.8 (5) | H43B—C43—H43C | 109.5 |
C34—C35—H35 | 118.6 | C40—C42—H42A | 109.5 |
C36—C35—C34 | 122.9 (5) | C40—C42—H42B | 109.5 |
C36—C35—H35 | 118.6 | C40—C42—H42C | 109.5 |
C12—C13—H13 | 118.3 | H42A—C42—H42B | 109.5 |
C14—C13—H13 | 118.3 | H42A—C42—H42C | 109.5 |
C14—C13—C12 | 123.4 (6) | H42B—C42—H42C | 109.5 |
O5—C50—C49 | 119.3 (5) | C40—C41—H41A | 109.5 |
O5—C50—C45 | 119.4 (5) | C40—C41—H41B | 109.5 |
C49—C50—C45 | 121.3 (5) | C40—C41—H41C | 109.5 |
C38—C39—O4 | 118.0 (5) | H41A—C41—H41B | 109.5 |
C34—C39—O4 | 119.6 (5) | H41A—C41—H41C | 109.5 |
C34—C39—C38 | 122.4 (5) | H41B—C41—H41C | 109.5 |
C13—C12—C17 | 118.1 (6) | C4—C7—C9 | 110.5 (5) |
C13—C12—C11 | 120.4 (5) | C4—C7—C8 | 111.5 (5) |
C17—C12—C11 | 121.1 (6) | C4—C7—C10 | 109.6 (5) |
C60—C66—H66A | 108.6 | C9—C7—C10 | 108.0 (6) |
C60—C66—H66B | 108.6 | C8—C7—C9 | 108.9 (6) |
H66A—C66—H66B | 107.6 | C8—C7—C10 | 108.3 (6) |
C2—C66—C60 | 114.6 (5) | C21—C18—C14 | 110.3 (5) |
C2—C66—H66A | 108.6 | C19—C18—C14 | 110.4 (6) |
C2—C66—H66B | 108.6 | C19—C18—C21 | 106.6 (6) |
C38—C37—H37 | 118.9 | C20—C18—C14 | 109.6 (6) |
C38—C37—C36 | 122.1 (5) | C20—C18—C21 | 109.5 (7) |
C36—C37—H37 | 118.9 | C20—C18—C19 | 110.4 (7) |
C57—C56—C55 | 118.9 (5) | C29—C31—H31A | 109.5 |
C61—C56—C55 | 122.0 (5) | C29—C31—H31B | 109.5 |
C61—C56—C57 | 118.9 (5) | C29—C31—H31C | 109.5 |
C47—C51—C54 | 109.2 (5) | H31A—C31—H31B | 109.5 |
C47—C51—C52 | 113.0 (5) | H31A—C31—H31C | 109.5 |
C47—C51—C53 | 110.3 (5) | H31B—C31—H31C | 109.5 |
C52—C51—C54 | 107.1 (6) | C51—C52—H52A | 109.5 |
C52—C51—C53 | 108.4 (5) | C51—C52—H52B | 109.5 |
C53—C51—C54 | 108.8 (6) | C51—C52—H52C | 109.5 |
C38—C44—H44A | 108.9 | H52A—C52—H52B | 109.5 |
C38—C44—H44B | 108.9 | H52A—C52—H52C | 109.5 |
C45—C44—C38 | 113.3 (5) | H52B—C52—H52C | 109.5 |
C45—C44—H44A | 108.9 | C18—C21—H21A | 109.5 |
C45—C44—H44B | 108.9 | C18—C21—H21B | 109.5 |
H44A—C44—H44B | 107.7 | C18—C21—H21C | 109.5 |
C25—C24—H24 | 118.8 | H21A—C21—H21B | 109.5 |
C23—C24—H24 | 118.8 | H21A—C21—H21C | 109.5 |
C23—C24—C25 | 122.3 (6) | H21B—C21—H21C | 109.5 |
C48—C47—C46 | 116.5 (5) | C51—C53—H53A | 109.5 |
C48—C47—C51 | 120.0 (6) | C51—C53—H53B | 109.5 |
C46—C47—C51 | 123.5 (5) | C51—C53—H53C | 109.5 |
C1—C6—C5 | 117.5 (5) | H53A—C53—H53B | 109.5 |
C1—C6—C11 | 122.8 (5) | H53A—C53—H53C | 109.5 |
C5—C6—C11 | 119.4 (5) | H53B—C53—H53C | 109.5 |
C35—C36—C37 | 117.4 (5) | C7—C9—H9A | 109.5 |
C35—C36—C40 | 120.6 (5) | C7—C9—H9B | 109.5 |
C37—C36—C40 | 121.9 (5) | C7—C9—H9C | 109.5 |
O3—C28—C27 | 118.0 (6) | H9A—C9—H9B | 109.5 |
C23—C28—O3 | 120.3 (5) | H9A—C9—H9C | 109.5 |
C23—C28—C27 | 121.7 (6) | H9B—C9—H9C | 109.5 |
O1—C1—C6 | 118.2 (5) | C7—C8—H8A | 109.5 |
O1—C1—C2 | 119.7 (5) | C7—C8—H8B | 109.5 |
C2—C1—C6 | 122.1 (5) | C7—C8—H8C | 109.5 |
C56—C57—H57 | 119.2 | H8A—C8—H8B | 109.5 |
C56—C57—C58 | 121.6 (6) | H8A—C8—H8C | 109.5 |
C58—C57—H57 | 119.2 | H8B—C8—H8C | 109.5 |
C24—C25—C29 | 122.3 (6) | C58—C62—C65 | 111.3 (5) |
C26—C25—C29 | 121.4 (5) | C58—C62—C63 | 111.9 (5) |
C26—C25—C24 | 116.1 (6) | C64—C62—C65 | 107.7 (6) |
C4—C3—H3A | 118.4 | C64—C62—C58 | 107.9 (5) |
C4—C3—C2 | 123.1 (5) | C64—C62—C63 | 110.6 (7) |
C2—C3—H3A | 118.4 | C63—C62—C65 | 107.4 (6) |
C15—C16—C17 | 119.5 (5) | C62—C64—H64A | 109.5 |
C15—C16—C22 | 119.2 (6) | C62—C64—H64B | 109.5 |
C17—C16—C22 | 121.1 (6) | C62—C64—H64C | 109.5 |
C27—C33—H33A | 109.7 | H64A—C64—H64B | 109.5 |
C27—C33—H33B | 109.7 | H64A—C64—H64C | 109.5 |
C34—C33—C27 | 110.0 (5) | H64B—C64—H64C | 109.5 |
C34—C33—H33A | 109.7 | C18—C19—H19A | 109.5 |
C34—C33—H33B | 109.7 | C18—C19—H19B | 109.5 |
H33A—C33—H33B | 108.2 | C18—C19—H19C | 109.5 |
O6—C61—C60 | 119.3 (5) | H19A—C19—H19B | 109.5 |
O6—C61—C56 | 119.6 (5) | H19A—C19—H19C | 109.5 |
C56—C61—C60 | 121.2 (5) | H19B—C19—H19C | 109.5 |
C24—C23—C22 | 119.8 (6) | C7—C10—H10A | 109.5 |
C28—C23—C24 | 119.1 (5) | C7—C10—H10B | 109.5 |
C28—C23—C22 | 121.0 (5) | C7—C10—H10C | 109.5 |
C27—C26—H26 | 118.0 | H10A—C10—H10B | 109.5 |
C25—C26—C27 | 124.1 (5) | H10A—C10—H10C | 109.5 |
C25—C26—H26 | 118.0 | H10B—C10—H10C | 109.5 |
C16—C15—H15 | 119.3 | C18—C20—H20A | 109.5 |
C16—C15—C14 | 121.5 (6) | C18—C20—H20B | 109.5 |
C14—C15—H15 | 119.3 | C18—C20—H20C | 109.5 |
C3—C4—C5 | 117.0 (5) | H20A—C20—H20B | 109.5 |
C3—C4—C7 | 124.1 (5) | H20A—C20—H20C | 109.5 |
C5—C4—C7 | 118.9 (5) | H20B—C20—H20C | 109.5 |
C1—C2—C66 | 121.5 (5) | C62—C63—H63A | 109.5 |
C1—C2—C3 | 117.4 (5) | C62—C63—H63B | 109.5 |
C3—C2—C66 | 121.1 (5) | C62—C63—H63C | 109.5 |
C6—C5—H5A | 118.5 | H63A—C63—H63B | 109.5 |
C4—C5—C6 | 122.9 (5) | H63A—C63—H63C | 109.5 |
C4—C5—H5A | 118.5 | H63B—C63—H63C | 109.5 |
C29—C32—H32A | 109.5 | Cl2—C67—Cl1 | 109.7 (4) |
C29—C32—H32B | 109.5 | Cl2—C67—H67A | 109.7 |
C29—C32—H32C | 109.5 | Cl2—C67—H67B | 109.7 |
H32A—C32—H32B | 109.5 | Cl1—C67—H67A | 109.7 |
H32A—C32—H32C | 109.5 | Cl1—C67—H67B | 109.7 |
H32B—C32—H32C | 109.5 | H67A—C67—H67B | 108.2 |
C13—C14—C15 | 117.2 (6) | Cl6—C69—H69A | 109.2 |
C13—C14—C18 | 124.1 (5) | Cl6—C69—H69B | 109.2 |
C15—C14—C18 | 118.7 (6) | Cl5—C69—Cl6 | 112.1 (8) |
O2—C17—C12 | 119.5 (6) | Cl5—C69—H69A | 109.2 |
O2—C17—C16 | 120.1 (5) | Cl5—C69—H69B | 109.2 |
C16—C17—C12 | 120.4 (6) | H69A—C69—H69B | 107.9 |
C29—C30—H30A | 109.5 | H69C—C69A—H69D | 108.2 |
C29—C30—H30B | 109.5 | Cl6A—C69A—H69C | 109.7 |
C29—C30—H30C | 109.5 | Cl6A—C69A—H69D | 109.7 |
H30A—C30—H30B | 109.5 | Cl5A—C69A—H69C | 109.7 |
H30A—C30—H30C | 109.5 | Cl5A—C69A—H69D | 109.7 |
H30B—C30—H30C | 109.5 | Cl5A—C69A—Cl6A | 109.9 (18) |
O1—C1—C2—C66 | −4.8 (9) | C47—C46—C45—C44 | −177.7 (5) |
O1—C1—C2—C3 | 176.4 (5) | C6—C1—C2—C66 | 177.5 (6) |
O3—C28—C23—C24 | 176.5 (5) | C6—C1—C2—C3 | −1.3 (9) |
O3—C28—C23—C22 | −7.6 (8) | C28—C27—C33—C34 | 78.8 (7) |
C49—C48—C47—C46 | −1.1 (8) | C28—C27—C26—C25 | −1.6 (8) |
C49—C48—C47—C51 | −179.4 (5) | C28—C23—C22—C16 | 95.0 (7) |
C49—C55—C56—C57 | −92.9 (7) | C1—C6—C5—C4 | −0.7 (10) |
C49—C55—C56—C61 | 91.6 (7) | C1—C6—C11—C12 | 84.8 (7) |
C59—C60—C66—C2 | −95.5 (6) | C57—C56—C61—O6 | 178.0 (5) |
C59—C60—C61—O6 | −179.6 (5) | C57—C56—C61—C60 | −2.8 (8) |
C59—C60—C61—C56 | 1.2 (8) | C57—C58—C62—C65 | −165.3 (6) |
C59—C58—C62—C65 | 11.1 (9) | C57—C58—C62—C64 | 76.8 (8) |
C59—C58—C62—C64 | −106.9 (7) | C57—C58—C62—C63 | −45.1 (8) |
C59—C58—C62—C63 | 131.3 (7) | C25—C24—C23—C28 | 2.9 (9) |
C48—C49—C55—C56 | 91.7 (7) | C25—C24—C23—C22 | −173.0 (5) |
C48—C49—C50—O5 | −178.2 (5) | C3—C4—C5—C6 | −0.4 (10) |
C48—C49—C50—C45 | 3.4 (8) | C3—C4—C7—C9 | 121.5 (7) |
C46—C45—C50—O5 | 178.6 (5) | C3—C4—C7—C8 | 0.2 (10) |
C46—C45—C50—C49 | −3.0 (8) | C3—C4—C7—C10 | −119.7 (7) |
C46—C45—C44—C38 | 100.1 (6) | C16—C15—C14—C13 | 0.1 (9) |
C38—C37—C36—C35 | 1.2 (9) | C16—C15—C14—C18 | −178.5 (5) |
C38—C37—C36—C40 | −178.1 (5) | C33—C27—C28—O3 | 8.9 (8) |
C55—C49—C48—C47 | 173.8 (5) | C33—C27—C28—C23 | −168.2 (5) |
C55—C49—C50—O5 | 6.8 (8) | C33—C27—C26—C25 | 172.3 (5) |
C55—C49—C50—C45 | −171.6 (5) | C33—C34—C35—C36 | −175.4 (6) |
C55—C56—C57—C58 | −173.7 (5) | C33—C34—C39—O4 | −4.8 (8) |
C55—C56—C61—O6 | −6.5 (8) | C33—C34—C39—C38 | 174.8 (5) |
C55—C56—C61—C60 | 172.7 (5) | C61—C60—C66—C2 | 81.3 (7) |
C27—C28—C23—C24 | −6.4 (9) | C61—C56—C57—C58 | 1.9 (8) |
C27—C28—C23—C22 | 169.5 (5) | C23—C24—C25—C29 | 176.0 (5) |
C34—C35—C36—C37 | −0.7 (9) | C23—C24—C25—C26 | 1.0 (8) |
C34—C35—C36—C40 | 178.6 (6) | C26—C27—C28—O3 | −177.1 (5) |
C60—C59—C58—C57 | −2.2 (9) | C26—C27—C28—C23 | 5.7 (8) |
C60—C59—C58—C62 | −178.6 (5) | C26—C27—C33—C34 | −94.8 (6) |
C60—C66—C2—C1 | −91.1 (7) | C15—C16—C17—O2 | −178.9 (5) |
C60—C66—C2—C3 | 87.6 (7) | C15—C16—C17—C12 | 1.5 (8) |
C29—C25—C26—C27 | −176.6 (5) | C15—C16—C22—C23 | 99.0 (7) |
C45—C46—C47—C48 | 1.5 (8) | C15—C14—C18—C21 | 52.0 (8) |
C45—C46—C47—C51 | 179.8 (5) | C15—C14—C18—C19 | 169.5 (7) |
C35—C34—C39—O4 | 179.3 (5) | C15—C14—C18—C20 | −68.6 (8) |
C35—C34—C39—C38 | −1.1 (9) | C4—C3—C2—C66 | −178.7 (6) |
C35—C34—C33—C27 | 83.2 (6) | C4—C3—C2—C1 | 0.1 (10) |
C35—C36—C40—C43 | 179.3 (6) | C2—C3—C4—C5 | 0.7 (10) |
C35—C36—C40—C42 | 58.8 (7) | C2—C3—C4—C7 | −178.5 (6) |
C35—C36—C40—C41 | −59.8 (7) | C5—C6—C1—O1 | −176.1 (5) |
C13—C12—C17—O2 | 179.9 (5) | C5—C6—C1—C2 | 1.6 (9) |
C13—C12—C17—C16 | −0.5 (8) | C5—C6—C11—C12 | −88.9 (7) |
C13—C12—C11—C6 | 85.3 (6) | C5—C4—C7—C9 | −57.7 (8) |
C13—C14—C18—C21 | −126.5 (7) | C5—C4—C7—C8 | −178.9 (7) |
C13—C14—C18—C19 | −8.9 (9) | C5—C4—C7—C10 | 61.2 (8) |
C13—C14—C18—C20 | 112.9 (8) | C32—C29—C25—C24 | −101.6 (6) |
C50—C49—C48—C47 | −1.3 (8) | C32—C29—C25—C26 | 73.2 (7) |
C50—C49—C55—C56 | −93.4 (6) | C14—C13—C12—C17 | −0.8 (9) |
C50—C45—C44—C38 | −78.0 (7) | C14—C13—C12—C11 | −173.2 (5) |
C39—C38—C37—C36 | −1.7 (9) | C17—C12—C11—C6 | −86.8 (7) |
C39—C38—C44—C45 | 96.4 (7) | C17—C16—C15—C14 | −1.3 (9) |
C39—C34—C35—C36 | 0.6 (9) | C17—C16—C22—C23 | −86.6 (7) |
C39—C34—C33—C27 | −92.6 (7) | C30—C29—C25—C24 | 20.3 (8) |
C12—C13—C14—C15 | 1.0 (9) | C30—C29—C25—C26 | −165.0 (5) |
C12—C13—C14—C18 | 179.4 (6) | C58—C59—C60—C66 | 178.4 (5) |
C66—C60—C61—O6 | 3.5 (8) | C58—C59—C60—C61 | 1.4 (8) |
C66—C60—C61—C56 | −175.7 (5) | C11—C12—C17—O2 | −7.8 (8) |
C37—C38—C39—O4 | −178.8 (5) | C11—C12—C17—C16 | 171.9 (5) |
C37—C38—C39—C34 | 1.6 (8) | C11—C6—C1—O1 | 10.2 (9) |
C37—C38—C44—C45 | −81.8 (6) | C11—C6—C1—C2 | −172.2 (6) |
C37—C36—C40—C43 | −1.5 (8) | C11—C6—C5—C4 | 173.2 (6) |
C37—C36—C40—C42 | −122.0 (6) | C22—C16—C15—C14 | 173.2 (5) |
C37—C36—C40—C41 | 119.5 (6) | C22—C16—C17—O2 | 6.7 (8) |
C56—C57—C58—C59 | 0.6 (9) | C22—C16—C17—C12 | −172.9 (5) |
C56—C57—C58—C62 | 177.2 (5) | C54—C51—C47—C48 | 58.2 (7) |
C44—C38—C39—O4 | 3.0 (8) | C54—C51—C47—C46 | −120.0 (6) |
C44—C38—C39—C34 | −176.6 (5) | C7—C4—C5—C6 | 178.8 (6) |
C44—C38—C37—C36 | 176.6 (5) | C31—C29—C25—C24 | 140.6 (5) |
C44—C45—C50—O5 | −3.2 (8) | C31—C29—C25—C26 | −44.7 (7) |
C44—C45—C50—C49 | 175.1 (5) | C52—C51—C47—C48 | 177.3 (6) |
C24—C25—C26—C27 | −1.6 (8) | C52—C51—C47—C46 | −1.0 (8) |
C24—C23—C22—C16 | −89.1 (7) | C53—C51—C47—C48 | −61.2 (7) |
C47—C46—C45—C50 | 0.5 (8) | C53—C51—C47—C46 | 120.5 (6) |
C66H84O6·C6H12 | F(000) = 2304 |
Mr = 1057.48 | Dx = 1.140 Mg m−3 |
Monoclinic, P21/n | Cu Kα radiation, λ = 1.54184 Å |
a = 17.2109 (4) Å | Cell parameters from 12304 reflections |
b = 18.2986 (4) Å | θ = 3.3–71.0° |
c = 19.6172 (4) Å | µ = 0.54 mm−1 |
β = 94.521 (2)° | T = 100 K |
V = 6158.9 (2) Å3 | Prism, colourless |
Z = 4 | 0.16 × 0.10 × 0.08 mm |
SuperNova, Dual, Cu at zero, Atlas diffractometer | 19018 measured reflections |
Radiation source: micro-focus sealed X-ray tube, SuperNova (Cu) X-ray Source | 19018 independent reflections |
Mirror monochromator | 11945 reflections with I > 2σ(I) |
Detector resolution: 5.2195 pixels mm-1 | θmax = 71.7°, θmin = 3.3° |
ω scans | h = −21→21 |
Absorption correction: multi-scan CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. | k = −22→22 |
Tmin = 0.669, Tmax = 1.000 | l = −24→23 |
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.065 | H-atom parameters constrained |
wR(F2) = 0.197 | w = 1/[σ2(Fo2) + (0.1038P)2 + 1.0348P] where P = (Fo2 + 2Fc2)/3 |
S = 1.05 | (Δ/σ)max < 0.001 |
19018 reflections | Δρmax = 0.63 e Å−3 |
803 parameters | Δρmin = −0.41 e Å−3 |
77 restraints |
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. Refined as a 2-component twin. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
O1 | 0.15347 (14) | 0.50956 (13) | 0.04682 (12) | 0.0340 (6) | |
H1 | 0.172830 | 0.503457 | 0.010368 | 0.051* | |
O2 | 0.15900 (15) | 0.43564 (14) | 0.16238 (11) | 0.0360 (6) | |
H2 | 0.150209 | 0.458072 | 0.126419 | 0.054* | |
O3 | 0.25116 (13) | 0.32432 (12) | 0.18747 (10) | 0.0287 (5) | |
H3 | 0.216870 | 0.354032 | 0.176159 | 0.043* | |
O4 | 0.35777 (15) | 0.41206 (14) | 0.15056 (11) | 0.0382 (6) | |
H4 | 0.331604 | 0.378405 | 0.164176 | 0.057* | |
O5 | 0.34691 (14) | 0.47996 (13) | 0.03391 (12) | 0.0330 (6) | |
H5 | 0.344426 | 0.471411 | 0.074712 | 0.049* | |
O6 | 0.22926 (13) | 0.46581 (12) | −0.05812 (11) | 0.0299 (5) | |
H6 | 0.267399 | 0.467811 | −0.030358 | 0.045* | |
C1 | 0.09459 (18) | 0.56088 (17) | 0.03844 (17) | 0.0268 (7) | |
C2 | 0.05729 (18) | 0.57323 (18) | −0.02668 (16) | 0.0263 (7) | |
C3 | −0.00263 (19) | 0.62404 (18) | −0.03203 (17) | 0.0291 (8) | |
H3A | −0.027990 | 0.632797 | −0.074874 | 0.035* | |
C4 | −0.02650 (19) | 0.66245 (18) | 0.02369 (17) | 0.0280 (8) | |
C5 | 0.01319 (19) | 0.64941 (18) | 0.08722 (16) | 0.0274 (7) | |
H5A | −0.001316 | 0.674820 | 0.125268 | 0.033* | |
C6 | 0.07429 (19) | 0.59902 (18) | 0.09508 (16) | 0.0265 (7) | |
C7 | −0.0918 (2) | 0.72061 (19) | 0.01484 (19) | 0.0356 (8) | |
C8 | −0.0566 (3) | 0.7911 (2) | −0.0123 (3) | 0.0815 (19) | |
H8A | −0.014452 | 0.807178 | 0.019068 | 0.122* | |
H8B | −0.095961 | 0.828323 | −0.016820 | 0.122* | |
H8C | −0.037452 | 0.781751 | −0.056136 | 0.122* | |
C9 | −0.1574 (2) | 0.6959 (2) | −0.0358 (2) | 0.0455 (10) | |
H9A | −0.138030 | 0.689646 | −0.079993 | 0.068* | |
H9B | −0.197960 | 0.732072 | −0.038611 | 0.068* | |
H9C | −0.177942 | 0.650329 | −0.020926 | 0.068* | |
C10 | −0.1283 (3) | 0.7353 (3) | 0.0817 (2) | 0.0634 (14) | |
H10A | −0.148997 | 0.690575 | 0.098379 | 0.095* | |
H10B | −0.169603 | 0.770318 | 0.073966 | 0.095* | |
H10C | −0.089452 | 0.754201 | 0.114808 | 0.095* | |
C11 | 0.1173 (2) | 0.58829 (18) | 0.16527 (16) | 0.0283 (7) | |
H11A | 0.170938 | 0.575578 | 0.158987 | 0.034* | |
H11B | 0.117743 | 0.634512 | 0.189506 | 0.034* | |
C12 | 0.08362 (19) | 0.53022 (18) | 0.21000 (16) | 0.0273 (7) | |
C13 | 0.0291 (2) | 0.54934 (19) | 0.25534 (17) | 0.0300 (8) | |
H13 | 0.011961 | 0.597516 | 0.256231 | 0.036* | |
C14 | −0.00095 (18) | 0.49904 (19) | 0.29949 (16) | 0.0322 (8) | |
C15 | 0.02615 (19) | 0.42754 (19) | 0.29770 (17) | 0.0292 (8) | |
H15 | 0.007872 | 0.393580 | 0.327877 | 0.035* | |
C16 | 0.07953 (19) | 0.40498 (18) | 0.25249 (16) | 0.0267 (7) | |
C17 | 0.10706 (19) | 0.45716 (18) | 0.20814 (16) | 0.0262 (7) | |
C18 | −0.06289 (19) | 0.52319 (17) | 0.34726 (17) | 0.0471 (10) | |
C19 | −0.0390 (5) | 0.5953 (3) | 0.3833 (4) | 0.064 (3) | 0.647 (7) |
H19A | 0.004619 | 0.586786 | 0.415964 | 0.096* | 0.647 (7) |
H19B | −0.081953 | 0.613925 | 0.406474 | 0.096* | 0.647 (7) |
H19C | −0.024690 | 0.630339 | 0.350073 | 0.096* | 0.647 (7) |
C20 | −0.1375 (3) | 0.5401 (4) | 0.3012 (3) | 0.061 (2) | 0.647 (7) |
H20A | −0.126437 | 0.576737 | 0.268334 | 0.091* | 0.647 (7) |
H20B | −0.177204 | 0.557628 | 0.328830 | 0.091* | 0.647 (7) |
H20C | −0.155346 | 0.496404 | 0.277814 | 0.091* | 0.647 (7) |
C21 | −0.0831 (5) | 0.4643 (3) | 0.3989 (4) | 0.061 (2) | 0.647 (7) |
H21A | −0.099437 | 0.420586 | 0.374869 | 0.092* | 0.647 (7) |
H21B | −0.124415 | 0.481614 | 0.424798 | 0.092* | 0.647 (7) |
H21C | −0.037926 | 0.454032 | 0.429309 | 0.092* | 0.647 (7) |
C22 | 0.10632 (19) | 0.32600 (18) | 0.25209 (17) | 0.0285 (8) | |
H22A | 0.108510 | 0.310386 | 0.205024 | 0.034* | |
H22B | 0.067825 | 0.295957 | 0.272362 | 0.034* | |
C23 | 0.18594 (19) | 0.31243 (17) | 0.29049 (16) | 0.0258 (7) | |
C24 | 0.19101 (19) | 0.29776 (17) | 0.36006 (16) | 0.0264 (7) | |
H24 | 0.145290 | 0.295624 | 0.382289 | 0.032* | |
C25 | 0.26203 (19) | 0.28607 (17) | 0.39813 (16) | 0.0256 (7) | |
C26 | 0.3294 (2) | 0.29028 (17) | 0.36307 (16) | 0.0265 (7) | |
H26 | 0.377301 | 0.283546 | 0.387583 | 0.032* | |
C27 | 0.32831 (19) | 0.30399 (17) | 0.29352 (16) | 0.0249 (7) | |
C28 | 0.2551 (2) | 0.31458 (17) | 0.25732 (16) | 0.0251 (7) | |
C29 | 0.2631 (2) | 0.26867 (19) | 0.47420 (16) | 0.0302 (8) | |
C30 | 0.2186 (2) | 0.3276 (2) | 0.50960 (18) | 0.0450 (10) | |
H30A | 0.244740 | 0.373666 | 0.505968 | 0.067* | |
H30B | 0.216476 | 0.315226 | 0.556962 | 0.067* | |
H30C | 0.166661 | 0.331189 | 0.488201 | 0.067* | |
C31 | 0.2244 (2) | 0.1937 (2) | 0.48283 (18) | 0.0388 (9) | |
H31A | 0.170446 | 0.196313 | 0.466344 | 0.058* | |
H31B | 0.228409 | 0.180401 | 0.530318 | 0.058* | |
H31C | 0.250205 | 0.157588 | 0.457194 | 0.058* | |
C32 | 0.3450 (2) | 0.2645 (2) | 0.50879 (17) | 0.0351 (8) | |
H32A | 0.372996 | 0.225572 | 0.488829 | 0.053* | |
H32B | 0.342411 | 0.255270 | 0.556736 | 0.053* | |
H32C | 0.371467 | 0.309913 | 0.502689 | 0.053* | |
C33 | 0.40331 (19) | 0.30842 (18) | 0.25788 (16) | 0.0264 (7) | |
H33A | 0.393703 | 0.289270 | 0.211878 | 0.032* | |
H33B | 0.442031 | 0.277393 | 0.282007 | 0.032* | |
C34 | 0.43652 (19) | 0.38526 (18) | 0.25368 (15) | 0.0256 (7) | |
C35 | 0.49265 (19) | 0.40970 (19) | 0.30372 (17) | 0.0293 (8) | |
H35 | 0.510693 | 0.377641 | 0.338188 | 0.035* | |
C36 | 0.52268 (18) | 0.48061 (19) | 0.30386 (15) | 0.0311 (8) | |
C37 | 0.49328 (19) | 0.52772 (19) | 0.25311 (16) | 0.0285 (8) | |
H37 | 0.511690 | 0.575496 | 0.253077 | 0.034* | |
C38 | 0.43703 (19) | 0.50626 (18) | 0.20197 (16) | 0.0261 (7) | |
C39 | 0.41174 (19) | 0.43402 (18) | 0.20238 (16) | 0.0272 (7) | |
C40 | 0.58303 (18) | 0.50685 (17) | 0.36062 (15) | 0.0408 (9) | |
C41 | 0.5460 (5) | 0.5712 (4) | 0.3968 (4) | 0.059 (3) | 0.510 (7) |
H41A | 0.531738 | 0.608847 | 0.364081 | 0.089* | 0.510 (7) |
H41B | 0.582714 | 0.590348 | 0.431642 | 0.089* | 0.510 (7) |
H41C | 0.500277 | 0.554585 | 0.417287 | 0.089* | 0.510 (7) |
C42 | 0.6088 (6) | 0.4474 (4) | 0.4131 (4) | 0.062 (3) | 0.510 (7) |
H42A | 0.564106 | 0.429371 | 0.434204 | 0.093* | 0.510 (7) |
H42B | 0.645268 | 0.467850 | 0.447504 | 0.093* | 0.510 (7) |
H42C | 0.633052 | 0.408034 | 0.390455 | 0.093* | 0.510 (7) |
C43 | 0.6550 (3) | 0.5311 (5) | 0.3245 (4) | 0.055 (3) | 0.510 (7) |
H43A | 0.676889 | 0.489632 | 0.302902 | 0.083* | 0.510 (7) |
H43B | 0.693135 | 0.551453 | 0.357494 | 0.083* | 0.510 (7) |
H43C | 0.639877 | 0.567256 | 0.290572 | 0.083* | 0.510 (7) |
C44 | 0.3981 (2) | 0.56291 (19) | 0.15394 (16) | 0.0283 (7) | |
H44A | 0.343380 | 0.549931 | 0.146690 | 0.034* | |
H44B | 0.400578 | 0.609430 | 0.177713 | 0.034* | |
C45 | 0.42794 (19) | 0.57503 (18) | 0.08450 (16) | 0.0263 (7) | |
C46 | 0.47988 (19) | 0.63196 (18) | 0.07468 (16) | 0.0276 (7) | |
H46 | 0.501792 | 0.656908 | 0.112778 | 0.033* | |
C47 | 0.50018 (19) | 0.65286 (18) | 0.01055 (16) | 0.0280 (7) | |
C48 | 0.46649 (19) | 0.61431 (18) | −0.04561 (17) | 0.0284 (8) | |
H48 | 0.478801 | 0.627983 | −0.089126 | 0.034* | |
C49 | 0.41552 (18) | 0.55658 (18) | −0.03938 (16) | 0.0259 (7) | |
C50 | 0.39766 (19) | 0.53695 (17) | 0.02627 (16) | 0.0261 (7) | |
C51 | 0.5547 (2) | 0.71840 (19) | 0.00325 (17) | 0.0339 (8) | |
C52 | 0.5236 (2) | 0.7851 (2) | 0.0403 (2) | 0.0460 (10) | |
H52A | 0.472423 | 0.797181 | 0.020459 | 0.069* | |
H52B | 0.557842 | 0.825862 | 0.035799 | 0.069* | |
H52C | 0.520982 | 0.773769 | 0.087891 | 0.069* | |
C53 | 0.6367 (2) | 0.7000 (2) | 0.0345 (2) | 0.0486 (11) | |
H53A | 0.634577 | 0.688291 | 0.081969 | 0.073* | |
H53B | 0.670263 | 0.741349 | 0.030008 | 0.073* | |
H53C | 0.656618 | 0.658894 | 0.010950 | 0.073* | |
C54 | 0.5608 (3) | 0.7385 (2) | −0.0713 (2) | 0.0614 (13) | |
H54A | 0.584491 | 0.698973 | −0.094266 | 0.092* | |
H54B | 0.592172 | 0.781662 | −0.073943 | 0.092* | |
H54C | 0.509673 | 0.747626 | −0.092761 | 0.092* | |
C55 | 0.37603 (19) | 0.51998 (19) | −0.10235 (16) | 0.0278 (7) | |
H55A | 0.369621 | 0.468356 | −0.093045 | 0.033* | |
H55B | 0.409281 | 0.524389 | −0.139823 | 0.033* | |
C56 | 0.29668 (19) | 0.55311 (18) | −0.12383 (15) | 0.0258 (7) | |
C57 | 0.2912 (2) | 0.61301 (18) | −0.16757 (16) | 0.0282 (7) | |
H57 | 0.336505 | 0.630897 | −0.184413 | 0.034* | |
C58 | 0.2205 (2) | 0.64748 (15) | −0.18729 (14) | 0.0294 (8) | |
C59 | 0.1539 (2) | 0.61969 (18) | −0.16049 (16) | 0.0279 (7) | |
H59 | 0.106259 | 0.642052 | −0.172321 | 0.033* | |
C60 | 0.15610 (19) | 0.56016 (18) | −0.11698 (16) | 0.0256 (7) | |
C61 | 0.2277 (2) | 0.52682 (18) | −0.09971 (15) | 0.0256 (7) | |
C62 | 0.21691 (18) | 0.71242 (14) | −0.23736 (14) | 0.0374 (9) | |
C63 | 0.2654 (3) | 0.7765 (2) | −0.2060 (3) | 0.0545 (15) | 0.781 (4) |
H63A | 0.246626 | 0.789532 | −0.162836 | 0.082* | 0.781 (4) |
H63B | 0.260637 | 0.817645 | −0.236354 | 0.082* | 0.781 (4) |
H63C | 0.319088 | 0.762143 | −0.199259 | 0.082* | 0.781 (4) |
C64 | 0.2493 (4) | 0.6886 (3) | −0.30477 (19) | 0.0530 (15) | 0.781 (4) |
H64A | 0.303209 | 0.675468 | −0.296327 | 0.080* | 0.781 (4) |
H64B | 0.244544 | 0.728171 | −0.336945 | 0.080* | 0.781 (4) |
H64C | 0.220370 | 0.647240 | −0.323118 | 0.080* | 0.781 (4) |
C65 | 0.1332 (2) | 0.7407 (3) | −0.2539 (3) | 0.0463 (13) | 0.781 (4) |
H65A | 0.101748 | 0.702487 | −0.275281 | 0.069* | 0.781 (4) |
H65B | 0.134055 | 0.781707 | −0.284323 | 0.069* | 0.781 (4) |
H65C | 0.111636 | 0.755444 | −0.212379 | 0.069* | 0.781 (4) |
C66 | 0.08107 (19) | 0.53265 (18) | −0.08962 (17) | 0.0282 (8) | |
H66A | 0.087261 | 0.481256 | −0.078372 | 0.034* | |
H66B | 0.039245 | 0.536754 | −0.125558 | 0.034* | |
C19A | −0.0911 (9) | 0.6027 (4) | 0.3391 (7) | 0.067 (5) | 0.353 (7) |
H19D | −0.047365 | 0.635174 | 0.345650 | 0.100* | 0.353 (7) |
H19E | −0.127498 | 0.613061 | 0.372493 | 0.100* | 0.353 (7) |
H19F | −0.116143 | 0.609495 | 0.294054 | 0.100* | 0.353 (7) |
C20A | −0.1258 (5) | 0.4640 (5) | 0.3519 (6) | 0.044 (3) | 0.353 (7) |
H20D | −0.156550 | 0.460756 | 0.308963 | 0.067* | 0.353 (7) |
H20E | −0.158767 | 0.476455 | 0.387346 | 0.067* | 0.353 (7) |
H20F | −0.101252 | 0.417703 | 0.362127 | 0.067* | 0.353 (7) |
C21A | −0.0209 (7) | 0.5167 (7) | 0.4194 (3) | 0.064 (4) | 0.353 (7) |
H21D | 0.001439 | 0.468867 | 0.425185 | 0.096* | 0.353 (7) |
H21E | −0.057655 | 0.524529 | 0.453023 | 0.096* | 0.353 (7) |
H21F | 0.019598 | 0.552812 | 0.424824 | 0.096* | 0.353 (7) |
C42A | 0.6520 (4) | 0.4531 (4) | 0.3679 (5) | 0.055 (3) | 0.490 (7) |
H42D | 0.633084 | 0.405032 | 0.377237 | 0.083* | 0.490 (7) |
H42E | 0.688183 | 0.468424 | 0.404865 | 0.083* | 0.490 (7) |
H42F | 0.677596 | 0.452277 | 0.326200 | 0.083* | 0.490 (7) |
C43A | 0.6150 (7) | 0.5840 (3) | 0.3486 (5) | 0.067 (4) | 0.490 (7) |
H43D | 0.636004 | 0.585776 | 0.304725 | 0.101* | 0.490 (7) |
H43E | 0.655289 | 0.595216 | 0.383674 | 0.101* | 0.490 (7) |
H43F | 0.573619 | 0.619007 | 0.349891 | 0.101* | 0.490 (7) |
C44A | 0.5438 (5) | 0.5082 (5) | 0.4285 (3) | 0.051 (3) | 0.490 (7) |
H44C | 0.497357 | 0.537343 | 0.423236 | 0.077* | 0.490 (7) |
H44D | 0.579068 | 0.528771 | 0.463744 | 0.077* | 0.490 (7) |
H44E | 0.530548 | 0.459244 | 0.440910 | 0.077* | 0.490 (7) |
C63A | 0.2993 (5) | 0.7438 (10) | −0.2426 (11) | 0.0545 (15) | 0.219 (4) |
H63D | 0.323009 | 0.753349 | −0.197565 | 0.082* | 0.219 (4) |
H63E | 0.295833 | 0.788430 | −0.268368 | 0.082* | 0.219 (4) |
H63F | 0.330323 | 0.709101 | −0.265189 | 0.082* | 0.219 (4) |
C64A | 0.1889 (13) | 0.6845 (10) | −0.3091 (4) | 0.0530 (15) | 0.219 (4) |
H64D | 0.221905 | 0.645140 | −0.321600 | 0.080* | 0.219 (4) |
H64E | 0.191195 | 0.723517 | −0.341605 | 0.080* | 0.219 (4) |
H64F | 0.136229 | 0.667309 | −0.308990 | 0.080* | 0.219 (4) |
C65A | 0.1693 (10) | 0.7761 (7) | −0.2107 (8) | 0.0463 (13) | 0.219 (4) |
H65D | 0.117973 | 0.759302 | −0.202765 | 0.069* | 0.219 (4) |
H65E | 0.165641 | 0.814670 | −0.243973 | 0.069* | 0.219 (4) |
H65F | 0.194693 | 0.794116 | −0.168664 | 0.069* | 0.219 (4) |
C67 | 0.2867 (3) | 0.5294 (2) | 0.3203 (2) | 0.0595 (12) | |
H67A | 0.241521 | 0.511795 | 0.292385 | 0.071* | |
H67B | 0.332925 | 0.514490 | 0.298685 | 0.071* | |
C68 | 0.2839 (3) | 0.6127 (2) | 0.3240 (2) | 0.0610 (12) | |
H68A | 0.331678 | 0.630861 | 0.347569 | 0.073* | |
H68B | 0.279706 | 0.632816 | 0.278080 | 0.073* | |
C69 | 0.2145 (2) | 0.6373 (2) | 0.36166 (19) | 0.0518 (11) | |
H69A | 0.166643 | 0.623562 | 0.335377 | 0.062* | |
H69B | 0.215270 | 0.690058 | 0.366043 | 0.062* | |
C70 | 0.2162 (3) | 0.60257 (19) | 0.43300 (19) | 0.0507 (11) | |
H70A | 0.261649 | 0.619851 | 0.460751 | 0.061* | |
H70B | 0.170184 | 0.617338 | 0.455011 | 0.061* | |
C71 | 0.2187 (3) | 0.5206 (2) | 0.4284 (2) | 0.0582 (12) | |
H71A | 0.170885 | 0.503044 | 0.404414 | 0.070* | |
H71B | 0.222261 | 0.499992 | 0.474094 | 0.070* | |
C72 | 0.2879 (3) | 0.4949 (2) | 0.3911 (2) | 0.0599 (12) | |
H72A | 0.286327 | 0.442136 | 0.386672 | 0.072* | |
H72B | 0.335884 | 0.508046 | 0.417421 | 0.072* |
U11 | U22 | U33 | U12 | U13 | U23 | |
O1 | 0.0319 (13) | 0.0382 (14) | 0.0326 (13) | 0.0098 (12) | 0.0064 (11) | 0.0044 (11) |
O2 | 0.0433 (15) | 0.0411 (14) | 0.0241 (12) | 0.0133 (12) | 0.0061 (11) | 0.0070 (11) |
O3 | 0.0322 (13) | 0.0325 (13) | 0.0206 (11) | 0.0044 (10) | −0.0026 (10) | 0.0030 (10) |
O4 | 0.0421 (15) | 0.0442 (16) | 0.0263 (13) | −0.0164 (12) | −0.0094 (11) | 0.0090 (11) |
O5 | 0.0338 (14) | 0.0363 (13) | 0.0283 (13) | −0.0078 (11) | −0.0010 (11) | 0.0042 (11) |
O6 | 0.0312 (13) | 0.0298 (12) | 0.0279 (13) | −0.0004 (11) | −0.0029 (10) | 0.0036 (10) |
C1 | 0.0229 (17) | 0.0249 (17) | 0.0324 (18) | −0.0002 (14) | 0.0016 (14) | 0.0080 (15) |
C2 | 0.0224 (17) | 0.0273 (17) | 0.0292 (18) | −0.0042 (14) | 0.0015 (13) | 0.0015 (14) |
C3 | 0.0266 (18) | 0.0303 (18) | 0.0292 (18) | −0.0026 (15) | −0.0050 (14) | 0.0097 (15) |
C4 | 0.0280 (18) | 0.0264 (17) | 0.0295 (18) | −0.0008 (15) | 0.0007 (14) | 0.0016 (14) |
C5 | 0.0318 (19) | 0.0280 (17) | 0.0227 (16) | −0.0006 (15) | 0.0035 (14) | 0.0003 (14) |
C6 | 0.0298 (18) | 0.0261 (17) | 0.0236 (17) | −0.0031 (15) | 0.0030 (14) | 0.0042 (14) |
C7 | 0.032 (2) | 0.0328 (19) | 0.041 (2) | 0.0036 (16) | −0.0031 (16) | 0.0036 (17) |
C8 | 0.035 (3) | 0.041 (3) | 0.168 (6) | 0.008 (2) | 0.002 (3) | 0.047 (3) |
C9 | 0.034 (2) | 0.051 (2) | 0.050 (2) | 0.0110 (19) | −0.0062 (18) | −0.008 (2) |
C10 | 0.063 (3) | 0.079 (3) | 0.047 (3) | 0.038 (3) | −0.006 (2) | −0.011 (2) |
C11 | 0.0305 (18) | 0.0279 (17) | 0.0263 (17) | 0.0031 (15) | 0.0007 (14) | −0.0005 (14) |
C12 | 0.0279 (18) | 0.0299 (17) | 0.0234 (17) | 0.0009 (15) | −0.0032 (14) | 0.0006 (14) |
C13 | 0.0329 (19) | 0.0290 (18) | 0.0277 (18) | 0.0009 (15) | 0.0009 (15) | 0.0020 (15) |
C14 | 0.0295 (19) | 0.0327 (19) | 0.0342 (19) | 0.0006 (16) | 0.0014 (15) | −0.0017 (16) |
C15 | 0.0285 (18) | 0.0335 (19) | 0.0253 (17) | −0.0038 (15) | 0.0003 (14) | 0.0058 (15) |
C16 | 0.0268 (18) | 0.0288 (17) | 0.0231 (16) | 0.0012 (15) | −0.0058 (14) | 0.0018 (14) |
C17 | 0.0256 (17) | 0.0316 (18) | 0.0209 (16) | 0.0025 (14) | −0.0013 (13) | 0.0009 (14) |
C18 | 0.044 (2) | 0.049 (2) | 0.051 (3) | −0.002 (2) | 0.019 (2) | −0.007 (2) |
C19 | 0.090 (6) | 0.046 (4) | 0.063 (5) | 0.000 (4) | 0.048 (5) | −0.008 (4) |
C20 | 0.046 (4) | 0.063 (5) | 0.076 (5) | 0.025 (4) | 0.021 (4) | 0.004 (4) |
C21 | 0.064 (5) | 0.063 (5) | 0.061 (5) | 0.007 (4) | 0.035 (4) | 0.010 (4) |
C22 | 0.0261 (18) | 0.0304 (18) | 0.0282 (18) | −0.0014 (15) | −0.0034 (14) | 0.0012 (15) |
C23 | 0.0292 (18) | 0.0232 (16) | 0.0240 (17) | 0.0018 (14) | −0.0050 (14) | −0.0004 (13) |
C24 | 0.0292 (18) | 0.0263 (17) | 0.0239 (17) | −0.0006 (15) | 0.0031 (14) | 0.0015 (14) |
C25 | 0.0286 (18) | 0.0235 (16) | 0.0245 (17) | −0.0001 (14) | 0.0000 (14) | 0.0023 (13) |
C26 | 0.0286 (18) | 0.0249 (16) | 0.0253 (17) | 0.0014 (14) | −0.0023 (14) | 0.0022 (14) |
C27 | 0.0297 (18) | 0.0197 (15) | 0.0251 (17) | −0.0003 (14) | 0.0009 (14) | 0.0007 (13) |
C28 | 0.0335 (19) | 0.0186 (15) | 0.0226 (16) | 0.0005 (14) | −0.0021 (14) | 0.0008 (13) |
C29 | 0.0309 (18) | 0.0370 (19) | 0.0225 (17) | 0.0005 (16) | 0.0008 (14) | 0.0044 (15) |
C30 | 0.048 (2) | 0.060 (3) | 0.0271 (19) | 0.013 (2) | 0.0020 (17) | −0.0023 (19) |
C31 | 0.043 (2) | 0.040 (2) | 0.0322 (19) | −0.0079 (18) | −0.0044 (16) | 0.0164 (17) |
C32 | 0.035 (2) | 0.046 (2) | 0.0237 (17) | 0.0015 (18) | −0.0010 (15) | 0.0024 (16) |
C33 | 0.0280 (18) | 0.0280 (17) | 0.0228 (17) | 0.0027 (15) | −0.0009 (13) | 0.0046 (14) |
C34 | 0.0289 (18) | 0.0289 (17) | 0.0194 (16) | 0.0006 (15) | 0.0054 (13) | 0.0013 (14) |
C35 | 0.0295 (18) | 0.0333 (19) | 0.0247 (17) | 0.0042 (16) | −0.0009 (14) | 0.0033 (15) |
C36 | 0.0331 (19) | 0.036 (2) | 0.0232 (17) | −0.0016 (16) | −0.0021 (14) | 0.0011 (15) |
C37 | 0.0318 (19) | 0.0309 (18) | 0.0228 (17) | −0.0025 (16) | 0.0014 (14) | −0.0017 (14) |
C38 | 0.0274 (17) | 0.0310 (17) | 0.0203 (16) | 0.0004 (15) | 0.0047 (13) | 0.0007 (14) |
C39 | 0.0264 (17) | 0.0341 (18) | 0.0209 (16) | −0.0003 (15) | 0.0003 (13) | 0.0002 (14) |
C40 | 0.047 (2) | 0.037 (2) | 0.035 (2) | −0.0047 (18) | −0.0150 (17) | 0.0011 (17) |
C41 | 0.081 (7) | 0.053 (6) | 0.039 (5) | 0.015 (5) | −0.023 (5) | −0.023 (4) |
C42 | 0.077 (7) | 0.055 (5) | 0.048 (6) | −0.008 (5) | −0.037 (5) | −0.002 (5) |
C43 | 0.048 (5) | 0.059 (6) | 0.054 (6) | −0.003 (5) | −0.015 (4) | −0.007 (5) |
C44 | 0.0324 (19) | 0.0303 (18) | 0.0222 (17) | 0.0032 (15) | 0.0012 (14) | 0.0032 (14) |
C45 | 0.0251 (17) | 0.0280 (17) | 0.0254 (17) | 0.0060 (15) | −0.0003 (13) | 0.0035 (14) |
C46 | 0.0278 (18) | 0.0307 (18) | 0.0232 (17) | 0.0028 (15) | −0.0037 (13) | −0.0017 (14) |
C47 | 0.0277 (18) | 0.0298 (18) | 0.0262 (18) | 0.0026 (15) | 0.0007 (14) | −0.0002 (15) |
C48 | 0.0276 (18) | 0.0349 (19) | 0.0232 (17) | 0.0047 (16) | 0.0061 (14) | 0.0045 (15) |
C49 | 0.0235 (17) | 0.0268 (17) | 0.0269 (17) | 0.0054 (14) | −0.0004 (13) | −0.0005 (14) |
C50 | 0.0256 (18) | 0.0250 (17) | 0.0276 (17) | 0.0036 (14) | 0.0012 (14) | 0.0031 (14) |
C51 | 0.038 (2) | 0.0332 (19) | 0.0310 (19) | −0.0073 (17) | 0.0052 (15) | 0.0003 (16) |
C52 | 0.054 (3) | 0.038 (2) | 0.048 (2) | −0.006 (2) | 0.014 (2) | −0.0048 (19) |
C53 | 0.036 (2) | 0.040 (2) | 0.069 (3) | −0.0105 (19) | 0.001 (2) | −0.004 (2) |
C54 | 0.096 (4) | 0.051 (3) | 0.039 (2) | −0.035 (3) | 0.015 (2) | −0.001 (2) |
C55 | 0.0305 (19) | 0.0329 (18) | 0.0205 (16) | 0.0015 (16) | 0.0053 (14) | −0.0016 (14) |
C56 | 0.0307 (18) | 0.0299 (17) | 0.0165 (15) | 0.0002 (15) | 0.0002 (13) | −0.0046 (13) |
C57 | 0.0357 (19) | 0.0303 (18) | 0.0188 (16) | −0.0058 (16) | 0.0040 (14) | −0.0049 (14) |
C58 | 0.039 (2) | 0.0299 (18) | 0.0190 (16) | −0.0022 (16) | 0.0002 (14) | −0.0039 (14) |
C59 | 0.0340 (19) | 0.0277 (17) | 0.0211 (16) | 0.0008 (15) | −0.0038 (14) | −0.0046 (14) |
C60 | 0.0294 (18) | 0.0259 (17) | 0.0210 (16) | −0.0007 (15) | −0.0011 (13) | −0.0029 (14) |
C61 | 0.0367 (19) | 0.0252 (16) | 0.0145 (15) | −0.0003 (15) | −0.0005 (13) | −0.0027 (13) |
C62 | 0.045 (2) | 0.036 (2) | 0.0308 (19) | −0.0024 (18) | −0.0012 (16) | 0.0081 (16) |
C63 | 0.069 (4) | 0.030 (3) | 0.063 (4) | −0.012 (3) | −0.009 (3) | 0.011 (2) |
C64 | 0.064 (4) | 0.059 (3) | 0.035 (3) | 0.003 (3) | 0.005 (3) | 0.019 (2) |
C65 | 0.052 (3) | 0.042 (3) | 0.042 (3) | −0.002 (3) | −0.007 (2) | 0.014 (2) |
C66 | 0.0276 (18) | 0.0297 (18) | 0.0262 (17) | −0.0017 (15) | −0.0047 (14) | 0.0020 (14) |
C19A | 0.079 (11) | 0.070 (10) | 0.055 (9) | 0.026 (9) | 0.025 (8) | −0.005 (8) |
C20A | 0.032 (6) | 0.056 (8) | 0.047 (7) | 0.008 (6) | 0.012 (5) | 0.010 (6) |
C21A | 0.075 (10) | 0.056 (8) | 0.066 (9) | 0.003 (8) | 0.041 (8) | −0.012 (7) |
C42A | 0.051 (6) | 0.054 (6) | 0.056 (6) | −0.015 (5) | −0.025 (5) | 0.018 (5) |
C43A | 0.090 (8) | 0.058 (6) | 0.049 (6) | −0.042 (6) | −0.027 (6) | 0.011 (5) |
C44A | 0.078 (7) | 0.051 (6) | 0.023 (4) | −0.009 (5) | −0.010 (4) | −0.002 (4) |
C63A | 0.069 (4) | 0.030 (3) | 0.063 (4) | −0.012 (3) | −0.009 (3) | 0.011 (2) |
C64A | 0.064 (4) | 0.059 (3) | 0.035 (3) | 0.003 (3) | 0.005 (3) | 0.019 (2) |
C65A | 0.052 (3) | 0.042 (3) | 0.042 (3) | −0.002 (3) | −0.007 (2) | 0.014 (2) |
C67 | 0.059 (3) | 0.070 (3) | 0.052 (3) | 0.000 (3) | 0.018 (2) | −0.021 (2) |
C68 | 0.067 (3) | 0.067 (3) | 0.051 (3) | −0.002 (3) | 0.015 (2) | 0.010 (2) |
C69 | 0.059 (3) | 0.042 (2) | 0.055 (3) | 0.004 (2) | 0.000 (2) | 0.001 (2) |
C70 | 0.062 (3) | 0.045 (2) | 0.048 (2) | 0.008 (2) | 0.015 (2) | −0.005 (2) |
C71 | 0.063 (3) | 0.046 (2) | 0.067 (3) | 0.002 (2) | 0.016 (2) | 0.011 (2) |
C72 | 0.067 (3) | 0.042 (2) | 0.073 (3) | 0.007 (2) | 0.013 (3) | −0.002 (2) |
O1—H1 | 0.8200 | C41—H41B | 0.9600 |
O1—C1 | 1.382 (4) | C41—H41C | 0.9600 |
O2—H2 | 0.8200 | C42—H42A | 0.9600 |
O2—C17 | 1.374 (4) | C42—H42B | 0.9600 |
O3—H3 | 0.8200 | C42—H42C | 0.9600 |
O3—C28 | 1.378 (4) | C43—H43A | 0.9600 |
O4—H4 | 0.8200 | C43—H43B | 0.9600 |
O4—C39 | 1.382 (4) | C43—H43C | 0.9600 |
O5—H5 | 0.8200 | C44—H44A | 0.9700 |
O5—C50 | 1.376 (4) | C44—H44B | 0.9700 |
O6—H6 | 0.8200 | C44—C45 | 1.510 (4) |
O6—C61 | 1.382 (4) | C45—C46 | 1.396 (5) |
C1—C2 | 1.402 (4) | C45—C50 | 1.403 (4) |
C1—C6 | 1.380 (5) | C46—H46 | 0.9300 |
C2—C3 | 1.386 (5) | C46—C47 | 1.386 (4) |
C2—C66 | 1.524 (5) | C47—C48 | 1.395 (5) |
C3—H3A | 0.9300 | C47—C51 | 1.536 (5) |
C3—C4 | 1.389 (5) | C48—H48 | 0.9300 |
C4—C5 | 1.394 (4) | C48—C49 | 1.384 (5) |
C4—C7 | 1.547 (5) | C49—C50 | 1.394 (4) |
C5—H5A | 0.9300 | C49—C55 | 1.518 (4) |
C5—C6 | 1.398 (5) | C51—C52 | 1.538 (5) |
C6—C11 | 1.523 (4) | C51—C53 | 1.531 (5) |
C7—C8 | 1.537 (5) | C51—C54 | 1.520 (5) |
C7—C9 | 1.514 (5) | C52—H52A | 0.9600 |
C7—C10 | 1.522 (5) | C52—H52B | 0.9600 |
C8—H8A | 0.9600 | C52—H52C | 0.9600 |
C8—H8B | 0.9600 | C53—H53A | 0.9600 |
C8—H8C | 0.9600 | C53—H53B | 0.9600 |
C9—H9A | 0.9600 | C53—H53C | 0.9600 |
C9—H9B | 0.9600 | C54—H54A | 0.9600 |
C9—H9C | 0.9600 | C54—H54B | 0.9600 |
C10—H10A | 0.9600 | C54—H54C | 0.9600 |
C10—H10B | 0.9600 | C55—H55A | 0.9700 |
C10—H10C | 0.9600 | C55—H55B | 0.9700 |
C11—H11A | 0.9700 | C55—C56 | 1.523 (5) |
C11—H11B | 0.9700 | C56—C57 | 1.391 (5) |
C11—C12 | 1.521 (5) | C56—C61 | 1.398 (5) |
C12—C13 | 1.388 (5) | C57—H57 | 0.9300 |
C12—C17 | 1.398 (4) | C57—C58 | 1.398 (5) |
C13—H13 | 0.9300 | C58—C59 | 1.394 (5) |
C13—C14 | 1.391 (5) | C58—C62 | 1.5398 (9) |
C14—C15 | 1.390 (5) | C59—H59 | 0.9300 |
C14—C18 | 1.5386 (13) | C59—C60 | 1.383 (5) |
C15—H15 | 0.9300 | C60—C61 | 1.393 (5) |
C15—C16 | 1.389 (5) | C60—C66 | 1.522 (5) |
C16—C17 | 1.399 (5) | C62—C63 | 1.5381 (13) |
C16—C22 | 1.517 (5) | C62—C64 | 1.5383 (13) |
C18—C19 | 1.5387 (13) | C62—C65 | 1.5410 (13) |
C18—C20 | 1.5421 (13) | C62—C63A | 1.5403 (13) |
C18—C21 | 1.5370 (13) | C62—C64A | 1.5395 (13) |
C18—C19A | 1.5384 (13) | C62—C65A | 1.5398 (13) |
C18—C20A | 1.5396 (13) | C63—H63A | 0.9600 |
C18—C21A | 1.5414 (13) | C63—H63B | 0.9600 |
C19—H19A | 0.9600 | C63—H63C | 0.9600 |
C19—H19B | 0.9600 | C64—H64A | 0.9600 |
C19—H19C | 0.9600 | C64—H64B | 0.9600 |
C20—H20A | 0.9600 | C64—H64C | 0.9600 |
C20—H20B | 0.9600 | C65—H65A | 0.9600 |
C20—H20C | 0.9600 | C65—H65B | 0.9600 |
C21—H21A | 0.9600 | C65—H65C | 0.9600 |
C21—H21B | 0.9600 | C66—H66A | 0.9700 |
C21—H21C | 0.9600 | C66—H66B | 0.9700 |
C22—H22A | 0.9700 | C19A—H19D | 0.9600 |
C22—H22B | 0.9700 | C19A—H19E | 0.9600 |
C22—C23 | 1.531 (4) | C19A—H19F | 0.9600 |
C23—C24 | 1.387 (4) | C20A—H20D | 0.9600 |
C23—C28 | 1.402 (5) | C20A—H20E | 0.9600 |
C24—H24 | 0.9300 | C20A—H20F | 0.9600 |
C24—C25 | 1.398 (4) | C21A—H21D | 0.9600 |
C25—C26 | 1.395 (5) | C21A—H21E | 0.9600 |
C25—C29 | 1.525 (4) | C21A—H21F | 0.9600 |
C26—H26 | 0.9300 | C42A—H42D | 0.9600 |
C26—C27 | 1.386 (4) | C42A—H42E | 0.9600 |
C27—C28 | 1.409 (4) | C42A—H42F | 0.9600 |
C27—C33 | 1.518 (5) | C43A—H43D | 0.9600 |
C29—C30 | 1.522 (5) | C43A—H43E | 0.9600 |
C29—C31 | 1.540 (5) | C43A—H43F | 0.9600 |
C29—C32 | 1.518 (5) | C44A—H44C | 0.9600 |
C30—H30A | 0.9600 | C44A—H44D | 0.9600 |
C30—H30B | 0.9600 | C44A—H44E | 0.9600 |
C30—H30C | 0.9600 | C63A—H63D | 0.9600 |
C31—H31A | 0.9600 | C63A—H63E | 0.9600 |
C31—H31B | 0.9600 | C63A—H63F | 0.9600 |
C31—H31C | 0.9600 | C64A—H64D | 0.9600 |
C32—H32A | 0.9600 | C64A—H64E | 0.9600 |
C32—H32B | 0.9600 | C64A—H64F | 0.9600 |
C32—H32C | 0.9600 | C65A—H65D | 0.9600 |
C33—H33A | 0.9700 | C65A—H65E | 0.9600 |
C33—H33B | 0.9700 | C65A—H65F | 0.9600 |
C33—C34 | 1.522 (5) | C67—H67A | 0.9700 |
C34—C35 | 1.395 (4) | C67—H67B | 0.9700 |
C34—C39 | 1.387 (4) | C67—C68 | 1.528 (4) |
C35—H35 | 0.9300 | C67—C72 | 1.522 (4) |
C35—C36 | 1.397 (5) | C68—H68A | 0.9700 |
C36—C37 | 1.382 (5) | C68—H68B | 0.9700 |
C36—C40 | 1.5385 (13) | C68—C69 | 1.521 (4) |
C37—H37 | 0.9300 | C69—H69A | 0.9700 |
C37—C38 | 1.395 (4) | C69—H69B | 0.9700 |
C38—C39 | 1.392 (5) | C69—C70 | 1.535 (4) |
C38—C44 | 1.521 (4) | C70—H70A | 0.9700 |
C40—C41 | 1.5394 (13) | C70—H70B | 0.9700 |
C40—C42 | 1.5387 (13) | C70—C71 | 1.504 (4) |
C40—C43 | 1.5401 (13) | C71—H71A | 0.9700 |
C40—C42A | 1.5391 (13) | C71—H71B | 0.9700 |
C40—C43A | 1.5395 (13) | C71—C72 | 1.520 (4) |
C40—C44A | 1.5403 (13) | C72—H72A | 0.9700 |
C41—H41A | 0.9600 | C72—H72B | 0.9700 |
C1—O1—H1 | 109.5 | H43A—C43—H43B | 109.5 |
C17—O2—H2 | 109.5 | H43A—C43—H43C | 109.5 |
C28—O3—H3 | 109.5 | H43B—C43—H43C | 109.5 |
C39—O4—H4 | 109.5 | C38—C44—H44A | 107.4 |
C50—O5—H5 | 109.5 | C38—C44—H44B | 107.4 |
C61—O6—H6 | 109.5 | H44A—C44—H44B | 106.9 |
O1—C1—C2 | 119.8 (3) | C45—C44—C38 | 119.6 (3) |
C6—C1—O1 | 118.5 (3) | C45—C44—H44A | 107.4 |
C6—C1—C2 | 121.7 (3) | C45—C44—H44B | 107.4 |
C1—C2—C66 | 121.8 (3) | C46—C45—C44 | 120.1 (3) |
C3—C2—C1 | 117.5 (3) | C46—C45—C50 | 117.3 (3) |
C3—C2—C66 | 120.7 (3) | C50—C45—C44 | 122.0 (3) |
C2—C3—H3A | 118.5 | C45—C46—H46 | 118.6 |
C2—C3—C4 | 123.0 (3) | C47—C46—C45 | 122.8 (3) |
C4—C3—H3A | 118.5 | C47—C46—H46 | 118.6 |
C3—C4—C5 | 117.6 (3) | C46—C47—C48 | 117.3 (3) |
C3—C4—C7 | 121.1 (3) | C46—C47—C51 | 120.0 (3) |
C5—C4—C7 | 121.2 (3) | C48—C47—C51 | 122.7 (3) |
C4—C5—H5A | 119.2 | C47—C48—H48 | 118.6 |
C4—C5—C6 | 121.5 (3) | C49—C48—C47 | 122.9 (3) |
C6—C5—H5A | 119.2 | C49—C48—H48 | 118.6 |
C1—C6—C5 | 118.7 (3) | C48—C49—C50 | 117.7 (3) |
C1—C6—C11 | 121.8 (3) | C48—C49—C55 | 120.7 (3) |
C5—C6—C11 | 119.5 (3) | C50—C49—C55 | 121.4 (3) |
C8—C7—C4 | 108.3 (3) | O5—C50—C45 | 119.1 (3) |
C9—C7—C4 | 111.5 (3) | O5—C50—C49 | 118.9 (3) |
C9—C7—C8 | 108.5 (3) | C49—C50—C45 | 122.0 (3) |
C9—C7—C10 | 106.2 (3) | C47—C51—C52 | 109.7 (3) |
C10—C7—C4 | 111.7 (3) | C53—C51—C47 | 110.0 (3) |
C10—C7—C8 | 110.6 (4) | C53—C51—C52 | 109.2 (3) |
C7—C8—H8A | 109.5 | C54—C51—C47 | 111.6 (3) |
C7—C8—H8B | 109.5 | C54—C51—C52 | 108.4 (3) |
C7—C8—H8C | 109.5 | C54—C51—C53 | 107.8 (3) |
H8A—C8—H8B | 109.5 | C51—C52—H52A | 109.5 |
H8A—C8—H8C | 109.5 | C51—C52—H52B | 109.5 |
H8B—C8—H8C | 109.5 | C51—C52—H52C | 109.5 |
C7—C9—H9A | 109.5 | H52A—C52—H52B | 109.5 |
C7—C9—H9B | 109.5 | H52A—C52—H52C | 109.5 |
C7—C9—H9C | 109.5 | H52B—C52—H52C | 109.5 |
H9A—C9—H9B | 109.5 | C51—C53—H53A | 109.5 |
H9A—C9—H9C | 109.5 | C51—C53—H53B | 109.5 |
H9B—C9—H9C | 109.5 | C51—C53—H53C | 109.5 |
C7—C10—H10A | 109.5 | H53A—C53—H53B | 109.5 |
C7—C10—H10B | 109.5 | H53A—C53—H53C | 109.5 |
C7—C10—H10C | 109.5 | H53B—C53—H53C | 109.5 |
H10A—C10—H10B | 109.5 | C51—C54—H54A | 109.5 |
H10A—C10—H10C | 109.5 | C51—C54—H54B | 109.5 |
H10B—C10—H10C | 109.5 | C51—C54—H54C | 109.5 |
C6—C11—H11A | 108.4 | H54A—C54—H54B | 109.5 |
C6—C11—H11B | 108.4 | H54A—C54—H54C | 109.5 |
H11A—C11—H11B | 107.4 | H54B—C54—H54C | 109.5 |
C12—C11—C6 | 115.6 (3) | C49—C55—H55A | 109.1 |
C12—C11—H11A | 108.4 | C49—C55—H55B | 109.1 |
C12—C11—H11B | 108.4 | C49—C55—C56 | 112.6 (3) |
C13—C12—C11 | 120.1 (3) | H55A—C55—H55B | 107.8 |
C13—C12—C17 | 118.0 (3) | C56—C55—H55A | 109.1 |
C17—C12—C11 | 122.0 (3) | C56—C55—H55B | 109.1 |
C12—C13—H13 | 118.8 | C57—C56—C55 | 120.0 (3) |
C12—C13—C14 | 122.4 (3) | C57—C56—C61 | 117.5 (3) |
C14—C13—H13 | 118.8 | C61—C56—C55 | 122.4 (3) |
C13—C14—C18 | 119.9 (3) | C56—C57—H57 | 118.6 |
C15—C14—C13 | 117.7 (3) | C56—C57—C58 | 122.8 (3) |
C15—C14—C18 | 122.4 (3) | C58—C57—H57 | 118.6 |
C14—C15—H15 | 118.8 | C57—C58—C62 | 121.0 (3) |
C16—C15—C14 | 122.4 (3) | C59—C58—C57 | 117.0 (3) |
C16—C15—H15 | 118.8 | C59—C58—C62 | 122.0 (3) |
C15—C16—C17 | 117.9 (3) | C58—C59—H59 | 118.7 |
C15—C16—C22 | 120.2 (3) | C60—C59—C58 | 122.5 (3) |
C17—C16—C22 | 121.9 (3) | C60—C59—H59 | 118.7 |
O2—C17—C12 | 119.7 (3) | C59—C60—C61 | 118.4 (3) |
O2—C17—C16 | 118.7 (3) | C59—C60—C66 | 119.7 (3) |
C12—C17—C16 | 121.6 (3) | C61—C60—C66 | 121.9 (3) |
C14—C18—C20 | 106.6 (3) | O6—C61—C56 | 120.0 (3) |
C14—C18—C20A | 110.9 (5) | O6—C61—C60 | 118.2 (3) |
C14—C18—C21A | 103.9 (5) | C60—C61—C56 | 121.7 (3) |
C19—C18—C14 | 110.7 (3) | C58—C62—C65 | 112.5 (3) |
C19—C18—C20 | 106.1 (5) | C58—C62—C63A | 109.8 (7) |
C21—C18—C14 | 113.8 (3) | C63—C62—C58 | 109.9 (3) |
C21—C18—C19 | 111.4 (5) | C63—C62—C64 | 109.8 (4) |
C21—C18—C20 | 107.8 (5) | C63—C62—C65 | 107.3 (4) |
C19A—C18—C14 | 115.9 (6) | C64—C62—C58 | 109.3 (3) |
C19A—C18—C20A | 117.0 (8) | C64—C62—C65 | 108.1 (3) |
C19A—C18—C21A | 106.8 (8) | C64A—C62—C58 | 108.7 (8) |
C20A—C18—C21A | 100.0 (7) | C64A—C62—C63A | 106.6 (12) |
C18—C19—H19A | 109.5 | C64A—C62—C65A | 115.2 (11) |
C18—C19—H19B | 109.5 | C65A—C62—C58 | 111.3 (7) |
C18—C19—H19C | 109.5 | C65A—C62—C63A | 104.9 (11) |
H19A—C19—H19B | 109.5 | C62—C63—H63A | 109.5 |
H19A—C19—H19C | 109.5 | C62—C63—H63B | 109.5 |
H19B—C19—H19C | 109.5 | C62—C63—H63C | 109.5 |
C18—C20—H20A | 109.5 | H63A—C63—H63B | 109.5 |
C18—C20—H20B | 109.5 | H63A—C63—H63C | 109.5 |
C18—C20—H20C | 109.5 | H63B—C63—H63C | 109.5 |
H20A—C20—H20B | 109.5 | C62—C64—H64A | 109.5 |
H20A—C20—H20C | 109.5 | C62—C64—H64B | 109.5 |
H20B—C20—H20C | 109.5 | C62—C64—H64C | 109.5 |
C18—C21—H21A | 109.5 | H64A—C64—H64B | 109.5 |
C18—C21—H21B | 109.5 | H64A—C64—H64C | 109.5 |
C18—C21—H21C | 109.5 | H64B—C64—H64C | 109.5 |
H21A—C21—H21B | 109.5 | C62—C65—H65A | 109.5 |
H21A—C21—H21C | 109.5 | C62—C65—H65B | 109.5 |
H21B—C21—H21C | 109.5 | C62—C65—H65C | 109.5 |
C16—C22—H22A | 108.7 | H65A—C65—H65B | 109.5 |
C16—C22—H22B | 108.7 | H65A—C65—H65C | 109.5 |
C16—C22—C23 | 114.4 (3) | H65B—C65—H65C | 109.5 |
H22A—C22—H22B | 107.6 | C2—C66—H66A | 108.6 |
C23—C22—H22A | 108.7 | C2—C66—H66B | 108.6 |
C23—C22—H22B | 108.7 | C60—C66—C2 | 114.5 (3) |
C24—C23—C22 | 120.0 (3) | C60—C66—H66A | 108.6 |
C24—C23—C28 | 118.2 (3) | C60—C66—H66B | 108.6 |
C28—C23—C22 | 121.8 (3) | H66A—C66—H66B | 107.6 |
C23—C24—H24 | 118.7 | C18—C19A—H19D | 109.5 |
C23—C24—C25 | 122.7 (3) | C18—C19A—H19E | 109.5 |
C25—C24—H24 | 118.7 | C18—C19A—H19F | 109.5 |
C24—C25—C29 | 119.8 (3) | H19D—C19A—H19E | 109.5 |
C26—C25—C24 | 117.0 (3) | H19D—C19A—H19F | 109.5 |
C26—C25—C29 | 123.2 (3) | H19E—C19A—H19F | 109.5 |
C25—C26—H26 | 118.4 | C18—C20A—H20D | 109.5 |
C27—C26—C25 | 123.3 (3) | C18—C20A—H20E | 109.5 |
C27—C26—H26 | 118.4 | C18—C20A—H20F | 109.5 |
C26—C27—C28 | 117.6 (3) | H20D—C20A—H20E | 109.5 |
C26—C27—C33 | 121.2 (3) | H20D—C20A—H20F | 109.5 |
C28—C27—C33 | 121.3 (3) | H20E—C20A—H20F | 109.5 |
O3—C28—C23 | 119.2 (3) | C18—C21A—H21D | 109.5 |
O3—C28—C27 | 119.4 (3) | C18—C21A—H21E | 109.5 |
C23—C28—C27 | 121.3 (3) | C18—C21A—H21F | 109.5 |
C25—C29—C31 | 108.8 (3) | H21D—C21A—H21E | 109.5 |
C30—C29—C25 | 109.3 (3) | H21D—C21A—H21F | 109.5 |
C30—C29—C31 | 110.1 (3) | H21E—C21A—H21F | 109.5 |
C32—C29—C25 | 112.8 (3) | C40—C42A—H42D | 109.5 |
C32—C29—C30 | 108.3 (3) | C40—C42A—H42E | 109.5 |
C32—C29—C31 | 107.5 (3) | C40—C42A—H42F | 109.5 |
C29—C30—H30A | 109.5 | H42D—C42A—H42E | 109.5 |
C29—C30—H30B | 109.5 | H42D—C42A—H42F | 109.5 |
C29—C30—H30C | 109.5 | H42E—C42A—H42F | 109.5 |
H30A—C30—H30B | 109.5 | C40—C43A—H43D | 109.5 |
H30A—C30—H30C | 109.5 | C40—C43A—H43E | 109.5 |
H30B—C30—H30C | 109.5 | C40—C43A—H43F | 109.5 |
C29—C31—H31A | 109.5 | H43D—C43A—H43E | 109.5 |
C29—C31—H31B | 109.5 | H43D—C43A—H43F | 109.5 |
C29—C31—H31C | 109.5 | H43E—C43A—H43F | 109.5 |
H31A—C31—H31B | 109.5 | C40—C44A—H44C | 109.5 |
H31A—C31—H31C | 109.5 | C40—C44A—H44D | 109.5 |
H31B—C31—H31C | 109.5 | C40—C44A—H44E | 109.5 |
C29—C32—H32A | 109.5 | H44C—C44A—H44D | 109.5 |
C29—C32—H32B | 109.5 | H44C—C44A—H44E | 109.5 |
C29—C32—H32C | 109.5 | H44D—C44A—H44E | 109.5 |
H32A—C32—H32B | 109.5 | C62—C63A—H63D | 109.5 |
H32A—C32—H32C | 109.5 | C62—C63A—H63E | 109.5 |
H32B—C32—H32C | 109.5 | C62—C63A—H63F | 109.5 |
C27—C33—H33A | 108.7 | H63D—C63A—H63E | 109.5 |
C27—C33—H33B | 108.7 | H63D—C63A—H63F | 109.5 |
C27—C33—C34 | 114.3 (3) | H63E—C63A—H63F | 109.5 |
H33A—C33—H33B | 107.6 | C62—C64A—H64D | 109.5 |
C34—C33—H33A | 108.7 | C62—C64A—H64E | 109.5 |
C34—C33—H33B | 108.7 | C62—C64A—H64F | 109.5 |
C35—C34—C33 | 120.0 (3) | H64D—C64A—H64E | 109.5 |
C39—C34—C33 | 122.6 (3) | H64D—C64A—H64F | 109.5 |
C39—C34—C35 | 117.4 (3) | H64E—C64A—H64F | 109.5 |
C34—C35—H35 | 118.8 | C62—C65A—H65D | 109.5 |
C34—C35—C36 | 122.3 (3) | C62—C65A—H65E | 109.5 |
C36—C35—H35 | 118.8 | C62—C65A—H65F | 109.5 |
C35—C36—C40 | 121.3 (3) | H65D—C65A—H65E | 109.5 |
C37—C36—C35 | 117.6 (3) | H65D—C65A—H65F | 109.5 |
C37—C36—C40 | 121.0 (3) | H65E—C65A—H65F | 109.5 |
C36—C37—H37 | 118.8 | H67A—C67—H67B | 108.0 |
C36—C37—C38 | 122.4 (3) | C68—C67—H67A | 109.3 |
C38—C37—H37 | 118.8 | C68—C67—H67B | 109.3 |
C37—C38—C44 | 120.1 (3) | C72—C67—H67A | 109.3 |
C39—C38—C37 | 117.6 (3) | C72—C67—H67B | 109.3 |
C39—C38—C44 | 121.9 (3) | C72—C67—C68 | 111.6 (3) |
O4—C39—C34 | 119.8 (3) | C67—C68—H68A | 109.6 |
O4—C39—C38 | 117.7 (3) | C67—C68—H68B | 109.6 |
C34—C39—C38 | 122.5 (3) | H68A—C68—H68B | 108.1 |
C36—C40—C41 | 107.0 (4) | C69—C68—C67 | 110.3 (4) |
C36—C40—C42 | 114.0 (4) | C69—C68—H68A | 109.6 |
C36—C40—C43 | 106.2 (4) | C69—C68—H68B | 109.6 |
C36—C40—C42A | 109.8 (4) | C68—C69—H69A | 109.4 |
C36—C40—C43A | 113.8 (4) | C68—C69—H69B | 109.4 |
C36—C40—C44A | 108.3 (4) | C68—C69—C70 | 111.2 (3) |
C41—C40—C43 | 111.7 (6) | H69A—C69—H69B | 108.0 |
C42—C40—C41 | 109.9 (6) | C70—C69—H69A | 109.4 |
C42—C40—C43 | 108.2 (6) | C70—C69—H69B | 109.4 |
C42A—C40—C43A | 108.5 (6) | C69—C70—H70A | 109.5 |
C42A—C40—C44A | 108.5 (5) | C69—C70—H70B | 109.5 |
C43A—C40—C44A | 107.7 (6) | H70A—C70—H70B | 108.1 |
C40—C41—H41A | 109.5 | C71—C70—C69 | 110.9 (3) |
C40—C41—H41B | 109.5 | C71—C70—H70A | 109.5 |
C40—C41—H41C | 109.5 | C71—C70—H70B | 109.5 |
H41A—C41—H41B | 109.5 | C70—C71—H71A | 109.4 |
H41A—C41—H41C | 109.5 | C70—C71—H71B | 109.4 |
H41B—C41—H41C | 109.5 | C70—C71—C72 | 111.4 (4) |
C40—C42—H42A | 109.5 | H71A—C71—H71B | 108.0 |
C40—C42—H42B | 109.5 | C72—C71—H71A | 109.4 |
C40—C42—H42C | 109.5 | C72—C71—H71B | 109.4 |
H42A—C42—H42B | 109.5 | C67—C72—H72A | 109.5 |
H42A—C42—H42C | 109.5 | C67—C72—H72B | 109.5 |
H42B—C42—H42C | 109.5 | C71—C72—C67 | 110.9 (4) |
C40—C43—H43A | 109.5 | C71—C72—H72A | 109.5 |
C40—C43—H43B | 109.5 | C71—C72—H72B | 109.5 |
C40—C43—H43C | 109.5 | H72A—C72—H72B | 108.0 |
O1—C1—C2—C3 | 178.5 (3) | C35—C34—C39—O4 | 178.3 (3) |
O1—C1—C2—C66 | −1.4 (5) | C35—C34—C39—C38 | −4.2 (5) |
O1—C1—C6—C5 | −178.1 (3) | C35—C36—C37—C38 | −1.5 (5) |
O1—C1—C6—C11 | 2.7 (5) | C35—C36—C40—C41 | −118.8 (5) |
C1—C2—C3—C4 | 0.1 (5) | C35—C36—C40—C42 | 2.9 (7) |
C1—C2—C66—C60 | −76.3 (4) | C35—C36—C40—C43 | 121.8 (5) |
C1—C6—C11—C12 | −91.2 (4) | C35—C36—C40—C42A | 52.6 (6) |
C2—C1—C6—C5 | 2.1 (5) | C35—C36—C40—C43A | 174.6 (6) |
C2—C1—C6—C11 | −177.1 (3) | C35—C36—C40—C44A | −65.7 (5) |
C2—C3—C4—C5 | 1.1 (5) | C36—C37—C38—C39 | −1.4 (5) |
C2—C3—C4—C7 | 177.8 (3) | C36—C37—C38—C44 | 170.9 (3) |
C3—C2—C66—C60 | 103.8 (4) | C37—C36—C40—C41 | 57.8 (6) |
C3—C4—C5—C6 | −0.7 (5) | C37—C36—C40—C42 | 179.5 (6) |
C3—C4—C7—C8 | −78.7 (5) | C37—C36—C40—C43 | −61.6 (5) |
C3—C4—C7—C9 | 40.6 (5) | C37—C36—C40—C42A | −130.8 (5) |
C3—C4—C7—C10 | 159.3 (4) | C37—C36—C40—C43A | −8.8 (7) |
C4—C5—C6—C1 | −0.9 (5) | C37—C36—C40—C44A | 110.9 (5) |
C4—C5—C6—C11 | 178.3 (3) | C37—C38—C39—O4 | −178.1 (3) |
C5—C4—C7—C8 | 97.9 (4) | C37—C38—C39—C34 | 4.3 (5) |
C5—C4—C7—C9 | −142.8 (3) | C37—C38—C44—C45 | 97.1 (4) |
C5—C4—C7—C10 | −24.1 (5) | C38—C44—C45—C46 | −96.9 (4) |
C5—C6—C11—C12 | 89.6 (4) | C38—C44—C45—C50 | 91.7 (4) |
C6—C1—C2—C3 | −1.7 (5) | C39—C34—C35—C36 | 1.0 (5) |
C6—C1—C2—C66 | 178.3 (3) | C39—C38—C44—C45 | −91.0 (4) |
C6—C11—C12—C13 | −91.9 (4) | C40—C36—C37—C38 | −178.3 (3) |
C6—C11—C12—C17 | 89.4 (4) | C44—C38—C39—O4 | 9.8 (5) |
C7—C4—C5—C6 | −177.4 (3) | C44—C38—C39—C34 | −167.7 (3) |
C11—C12—C13—C14 | −177.1 (3) | C44—C45—C46—C47 | −170.0 (3) |
C11—C12—C17—O2 | −3.4 (5) | C44—C45—C50—O5 | −9.0 (5) |
C11—C12—C17—C16 | 175.9 (3) | C44—C45—C50—C49 | 168.9 (3) |
C12—C13—C14—C15 | 0.7 (5) | C45—C46—C47—C48 | −0.1 (5) |
C12—C13—C14—C18 | −178.4 (3) | C45—C46—C47—C51 | 177.1 (3) |
C13—C12—C17—O2 | 177.9 (3) | C46—C45—C50—O5 | 179.3 (3) |
C13—C12—C17—C16 | −2.9 (5) | C46—C45—C50—C49 | −2.7 (5) |
C13—C14—C15—C16 | −2.0 (5) | C46—C47—C48—C49 | −0.9 (5) |
C13—C14—C18—C19 | −46.7 (5) | C46—C47—C51—C52 | −52.1 (4) |
C13—C14—C18—C20 | 68.3 (5) | C46—C47—C51—C53 | 68.1 (4) |
C13—C14—C18—C21 | −173.0 (5) | C46—C47—C51—C54 | −172.3 (3) |
C13—C14—C18—C19A | 3.6 (8) | C47—C48—C49—C50 | 0.1 (5) |
C13—C14—C18—C20A | 140.1 (6) | C47—C48—C49—C55 | 175.6 (3) |
C13—C14—C18—C21A | −113.3 (6) | C48—C47—C51—C52 | 124.9 (4) |
C14—C15—C16—C17 | 0.8 (5) | C48—C47—C51—C53 | −114.9 (4) |
C14—C15—C16—C22 | −179.2 (3) | C48—C47—C51—C54 | 4.7 (5) |
C15—C14—C18—C19 | 134.3 (5) | C48—C49—C50—O5 | 179.7 (3) |
C15—C14—C18—C20 | −110.7 (5) | C48—C49—C50—C45 | 1.8 (5) |
C15—C14—C18—C21 | 8.0 (6) | C48—C49—C55—C56 | −92.6 (4) |
C15—C14—C18—C19A | −175.5 (8) | C49—C55—C56—C57 | 87.6 (4) |
C15—C14—C18—C20A | −38.9 (7) | C49—C55—C56—C61 | −90.6 (4) |
C15—C14—C18—C21A | 67.7 (6) | C50—C45—C46—C47 | 1.9 (5) |
C15—C16—C17—O2 | −179.1 (3) | C50—C49—C55—C56 | 82.7 (4) |
C15—C16—C17—C12 | 1.7 (5) | C51—C47—C48—C49 | −178.0 (3) |
C15—C16—C22—C23 | −100.1 (4) | C55—C49—C50—O5 | 4.3 (5) |
C16—C22—C23—C24 | 87.7 (4) | C55—C49—C50—C45 | −173.7 (3) |
C16—C22—C23—C28 | −92.1 (4) | C55—C56—C57—C58 | −177.7 (3) |
C17—C12—C13—C14 | 1.7 (5) | C55—C56—C61—O6 | −4.1 (5) |
C17—C16—C22—C23 | 79.9 (4) | C55—C56—C61—C60 | 176.5 (3) |
C18—C14—C15—C16 | 177.1 (3) | C56—C57—C58—C59 | 0.7 (5) |
C22—C16—C17—O2 | 0.9 (5) | C56—C57—C58—C62 | −178.4 (3) |
C22—C16—C17—C12 | −178.3 (3) | C57—C56—C61—O6 | 177.6 (3) |
C22—C23—C24—C25 | −179.0 (3) | C57—C56—C61—C60 | −1.7 (5) |
C22—C23—C28—O3 | −4.4 (5) | C57—C58—C59—C60 | −0.9 (5) |
C22—C23—C28—C27 | 178.2 (3) | C57—C58—C62—C63 | −62.3 (4) |
C23—C24—C25—C26 | 0.5 (5) | C57—C58—C62—C64 | 58.2 (4) |
C23—C24—C25—C29 | −178.8 (3) | C57—C58—C62—C65 | 178.2 (3) |
C24—C23—C28—O3 | 175.8 (3) | C57—C58—C62—C63A | −16.3 (10) |
C24—C23—C28—C27 | −1.5 (5) | C57—C58—C62—C64A | 100.0 (10) |
C24—C25—C26—C27 | −1.1 (5) | C57—C58—C62—C65A | −132.1 (8) |
C24—C25—C29—C30 | −54.2 (4) | C58—C59—C60—C61 | −0.2 (5) |
C24—C25—C29—C31 | 66.1 (4) | C58—C59—C60—C66 | −180.0 (3) |
C24—C25—C29—C32 | −174.8 (3) | C59—C58—C62—C63 | 118.7 (4) |
C25—C26—C27—C28 | 0.5 (5) | C59—C58—C62—C64 | −120.8 (4) |
C25—C26—C27—C33 | 179.7 (3) | C59—C58—C62—C65 | −0.8 (4) |
C26—C25—C29—C30 | 126.7 (3) | C59—C58—C62—C63A | 164.7 (10) |
C26—C25—C29—C31 | −113.0 (4) | C59—C58—C62—C64A | −79.0 (10) |
C26—C25—C29—C32 | 6.1 (5) | C59—C58—C62—C65A | 48.9 (8) |
C26—C27—C28—O3 | −176.4 (3) | C59—C60—C61—O6 | −177.8 (3) |
C26—C27—C28—C23 | 0.9 (5) | C59—C60—C61—C56 | 1.6 (5) |
C26—C27—C33—C34 | −92.4 (4) | C59—C60—C66—C2 | −83.8 (4) |
C27—C33—C34—C35 | 94.0 (4) | C61—C56—C57—C58 | 0.6 (5) |
C27—C33—C34—C39 | −84.3 (4) | C61—C60—C66—C2 | 96.4 (4) |
C28—C23—C24—C25 | 0.8 (5) | C62—C58—C59—C60 | 178.2 (3) |
C28—C27—C33—C34 | 86.8 (4) | C66—C2—C3—C4 | −180.0 (3) |
C29—C25—C26—C27 | 178.1 (3) | C66—C60—C61—O6 | 1.9 (4) |
C33—C27—C28—O3 | 4.4 (5) | C66—C60—C61—C56 | −178.7 (3) |
C33—C27—C28—C23 | −178.3 (3) | C67—C68—C69—C70 | 55.6 (5) |
C33—C34—C35—C36 | −177.3 (3) | C68—C67—C72—C71 | 55.6 (5) |
C33—C34—C39—O4 | −3.4 (5) | C68—C69—C70—C71 | −56.5 (5) |
C33—C34—C39—C38 | 174.1 (3) | C69—C70—C71—C72 | 56.3 (5) |
C34—C35—C36—C37 | 1.7 (5) | C70—C71—C72—C67 | −56.0 (5) |
C34—C35—C36—C40 | 178.4 (3) | C72—C67—C68—C69 | −55.5 (5) |
C66H84O6·C7H8 | F(000) = 2312 |
Mr = 1065.46 | Dx = 1.138 Mg m−3 |
Monoclinic, P21/n | Cu Kα radiation, λ = 1.54184 Å |
a = 17.1817 (6) Å | Cell parameters from 3809 reflections |
b = 18.7393 (6) Å | θ = 4.0–46.9° |
c = 19.4157 (6) Å | µ = 0.54 mm−1 |
β = 95.843 (3)° | T = 100 K |
V = 6218.9 (3) Å3 | Block, colourless |
Z = 4 | 0.1 × 0.09 × 0.04 mm |
SuperNova, Dual, Cu at zero, Atlas diffractometer | 5095 independent reflections |
Radiation source: micro-focus sealed X-ray tube, SuperNova (Cu) X-ray Source | 4242 reflections with I > 2σ(I) |
Mirror monochromator | Rint = 0.029 |
Detector resolution: 10.4391 pixels mm-1 | θmax = 46.9°, θmin = 3.3° |
ω scans | h = −16→13 |
Absorption correction: multi-scan CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. | k = −8→17 |
Tmin = 0.896, Tmax = 1.000 | l = −18→11 |
11419 measured reflections |
Refinement on F2 | 105 restraints |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.065 | H-atom parameters constrained |
wR(F2) = 0.167 | w = 1/[σ2(Fo2) + (0.0466P)2 + 17.3694P] where P = (Fo2 + 2Fc2)/3 |
S = 1.23 | (Δ/σ)max < 0.001 |
5095 reflections | Δρmax = 0.38 e Å−3 |
799 parameters | Δρmin = −0.28 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. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
O1 | 0.2281 (2) | 0.96940 (18) | −0.05778 (17) | 0.0197 (10) | |
H1 | 0.269536 | 0.969753 | −0.030741 | 0.030* | |
O2 | 0.1575 (2) | 1.01477 (19) | 0.04911 (18) | 0.0219 (10) | |
H2 | 0.158040 | 0.989947 | 0.013131 | 0.033* | |
O3 | 0.1629 (2) | 0.9417 (2) | 0.16576 (18) | 0.0280 (11) | |
H3 | 0.152640 | 0.962731 | 0.127706 | 0.042* | |
O4 | 0.2514 (2) | 0.83125 (19) | 0.18817 (17) | 0.0189 (10) | |
H4 | 0.218330 | 0.863254 | 0.176715 | 0.028* | |
O5 | 0.3599 (2) | 0.9144 (2) | 0.15188 (18) | 0.0229 (10) | |
H5 | 0.333142 | 0.880516 | 0.165307 | 0.034* | |
O6 | 0.3498 (2) | 0.98024 (19) | 0.03322 (17) | 0.0223 (10) | |
H6 | 0.356859 | 0.963484 | 0.073495 | 0.033* | |
C1 | 0.2258 (3) | 1.0299 (3) | −0.1002 (3) | 0.0159 (15) | |
C2 | 0.2937 (3) | 1.0546 (3) | −0.1251 (3) | 0.0130 (13) | |
C3 | 0.2873 (4) | 1.1129 (3) | −0.1691 (3) | 0.0182 (15) | |
H3A | 0.333079 | 1.129806 | −0.187357 | 0.022* | |
C4 | 0.2162 (3) | 1.1481 (3) | −0.1879 (2) | 0.0170 (15) | |
C5 | 0.1500 (4) | 1.1211 (3) | −0.1609 (3) | 0.0171 (15) | |
H5A | 0.101058 | 1.143641 | −0.173141 | 0.020* | |
C6 | 0.1529 (3) | 1.0619 (3) | −0.1166 (3) | 0.0154 (14) | |
C7 | 0.2121 (3) | 1.2107 (3) | −0.2393 (2) | 0.0234 (16) | |
C8 | 0.2387 (7) | 1.1840 (5) | −0.3079 (4) | 0.035 (3) | 0.792 (17) |
H8A | 0.293358 | 1.168571 | −0.300467 | 0.052* | 0.792 (17) |
H8B | 0.233728 | 1.222688 | −0.342032 | 0.052* | 0.792 (17) |
H8C | 0.205798 | 1.143731 | −0.325006 | 0.052* | 0.792 (17) |
C9 | 0.1285 (4) | 1.2401 (5) | −0.2544 (6) | 0.035 (3) | 0.792 (17) |
H9A | 0.093546 | 1.201842 | −0.272994 | 0.053* | 0.792 (17) |
H9B | 0.128272 | 1.278780 | −0.288438 | 0.053* | 0.792 (17) |
H9C | 0.110419 | 1.258430 | −0.211555 | 0.053* | 0.792 (17) |
C10 | 0.2669 (7) | 1.2708 (5) | −0.2127 (6) | 0.038 (3) | 0.792 (17) |
H10A | 0.248457 | 1.291542 | −0.170900 | 0.056* | 0.792 (17) |
H10B | 0.267499 | 1.307752 | −0.248356 | 0.056* | 0.792 (17) |
H10C | 0.319831 | 1.251891 | −0.201635 | 0.056* | 0.792 (17) |
C11 | 0.0791 (3) | 1.0354 (3) | −0.0888 (3) | 0.0157 (14) | |
H11A | 0.085855 | 0.984191 | −0.077174 | 0.019* | |
H11B | 0.035364 | 1.039387 | −0.125906 | 0.019* | |
C12 | 0.0566 (3) | 1.0748 (3) | −0.0251 (3) | 0.0139 (14) | |
C13 | −0.0038 (3) | 1.1233 (3) | −0.0308 (3) | 0.0149 (14) | |
H13 | −0.030865 | 1.131537 | −0.075235 | 0.018* | |
C14 | −0.0272 (3) | 1.1613 (3) | 0.0261 (3) | 0.0158 (15) | |
C15 | 0.0161 (3) | 1.1484 (3) | 0.0896 (3) | 0.0182 (15) | |
H15 | 0.002715 | 1.173831 | 0.129031 | 0.022* | |
C16 | 0.0771 (3) | 1.1007 (3) | 0.0981 (3) | 0.0160 (15) | |
C17 | 0.0966 (3) | 1.0633 (3) | 0.0403 (3) | 0.0159 (15) | |
C18 | −0.0927 (3) | 1.2163 (3) | 0.0170 (3) | 0.0206 (15) | |
C19 | −0.0615 (4) | 1.2835 (3) | −0.0159 (4) | 0.0407 (19) | |
H19A | −0.018256 | 1.303476 | 0.015046 | 0.061* | |
H19B | −0.103475 | 1.318925 | −0.023343 | 0.061* | |
H19C | −0.042687 | 1.271169 | −0.060359 | 0.061* | |
C20 | −0.1621 (3) | 1.1878 (3) | −0.0308 (3) | 0.0265 (16) | |
H20A | −0.145045 | 1.176792 | −0.076278 | 0.040* | |
H20B | −0.203540 | 1.223918 | −0.036016 | 0.040* | |
H20C | −0.182234 | 1.144349 | −0.010770 | 0.040* | |
C21 | −0.1239 (4) | 1.2361 (4) | 0.0852 (3) | 0.0381 (19) | |
H21A | −0.142022 | 1.192985 | 0.107178 | 0.057* | |
H21B | −0.167519 | 1.269633 | 0.076292 | 0.057* | |
H21C | −0.082080 | 1.258496 | 0.115941 | 0.057* | |
C22 | 0.1230 (3) | 1.0902 (3) | 0.1693 (3) | 0.0189 (15) | |
H22A | 0.177288 | 1.076118 | 0.162591 | 0.023* | |
H22B | 0.125444 | 1.136292 | 0.194246 | 0.023* | |
C23 | 0.0882 (3) | 1.0342 (3) | 0.2140 (3) | 0.0145 (14) | |
C24 | 0.0337 (3) | 1.0522 (3) | 0.2584 (3) | 0.0188 (15) | |
H24 | 0.017919 | 1.100716 | 0.260389 | 0.023* | |
C25 | 0.0007 (3) | 1.0029 (3) | 0.3004 (2) | 0.0174 (15) | |
C26 | 0.0270 (3) | 0.9327 (3) | 0.2977 (3) | 0.0180 (15) | |
H26 | 0.007019 | 0.898327 | 0.327350 | 0.022* | |
C27 | 0.0812 (3) | 0.9108 (3) | 0.2535 (3) | 0.0142 (14) | |
C28 | 0.1107 (3) | 0.9631 (3) | 0.2110 (3) | 0.0156 (15) | |
C29 | −0.0642 (3) | 1.0259 (2) | 0.3444 (2) | 0.0270 (16) | |
C30 | −0.1401 (3) | 1.0372 (4) | 0.2962 (3) | 0.052 (2) | |
H30A | −0.131330 | 1.073475 | 0.261448 | 0.078* | |
H30B | −0.181785 | 1.053148 | 0.323505 | 0.078* | |
H30C | −0.155487 | 0.992199 | 0.272984 | 0.078* | |
C31 | −0.0796 (5) | 0.9709 (3) | 0.3996 (3) | 0.061 (2) | |
H31A | −0.097704 | 0.926233 | 0.377164 | 0.091* | |
H31B | −0.119773 | 0.989119 | 0.427449 | 0.091* | |
H31C | −0.031183 | 0.962134 | 0.429674 | 0.091* | |
C32 | −0.0441 (5) | 1.0970 (3) | 0.3812 (4) | 0.056 (2) | |
H32A | 0.005171 | 1.092096 | 0.410955 | 0.084* | |
H32B | −0.086068 | 1.109933 | 0.409516 | 0.084* | |
H32C | −0.038734 | 1.134314 | 0.346671 | 0.084* | |
C33 | 0.1074 (3) | 0.8335 (3) | 0.2516 (3) | 0.0183 (15) | |
H33A | 0.067470 | 0.803498 | 0.270915 | 0.022* | |
H33B | 0.109009 | 0.819421 | 0.202654 | 0.022* | |
C34 | 0.1860 (3) | 0.8172 (3) | 0.2905 (3) | 0.0137 (14) | |
C35 | 0.1907 (3) | 0.7998 (3) | 0.3603 (3) | 0.0150 (15) | |
H35 | 0.143811 | 0.796979 | 0.382231 | 0.018* | |
C36 | 0.2621 (3) | 0.7862 (3) | 0.3996 (3) | 0.0144 (14) | |
C37 | 0.3290 (4) | 0.7914 (3) | 0.3663 (3) | 0.0148 (14) | |
H37 | 0.378109 | 0.783265 | 0.392316 | 0.018* | |
C38 | 0.3279 (3) | 0.8082 (3) | 0.2963 (3) | 0.0128 (14) | |
C39 | 0.2549 (4) | 0.8196 (3) | 0.2594 (3) | 0.0143 (15) | |
C40 | 0.2624 (3) | 0.7658 (3) | 0.4763 (3) | 0.0194 (15) | |
C41 | 0.2180 (4) | 0.8225 (3) | 0.5136 (3) | 0.0327 (17) | |
H41A | 0.245475 | 0.868225 | 0.512601 | 0.049* | |
H41B | 0.215223 | 0.807894 | 0.561779 | 0.049* | |
H41C | 0.164956 | 0.827513 | 0.490339 | 0.049* | |
C42 | 0.2218 (4) | 0.6930 (3) | 0.4810 (3) | 0.0293 (17) | |
H42A | 0.167041 | 0.697031 | 0.461546 | 0.044* | |
H42B | 0.223962 | 0.678338 | 0.529580 | 0.044* | |
H42C | 0.248450 | 0.657441 | 0.454830 | 0.044* | |
C43 | 0.3453 (3) | 0.7605 (3) | 0.5128 (3) | 0.0234 (15) | |
H43A | 0.374293 | 0.723345 | 0.490703 | 0.035* | |
H43B | 0.342860 | 0.748465 | 0.561630 | 0.035* | |
H43C | 0.372024 | 0.806432 | 0.509444 | 0.035* | |
C44 | 0.4042 (3) | 0.8127 (3) | 0.2620 (3) | 0.0159 (14) | |
H44A | 0.443744 | 0.781866 | 0.288034 | 0.019* | |
H44B | 0.394796 | 0.793449 | 0.214430 | 0.019* | |
C45 | 0.4378 (3) | 0.8877 (3) | 0.2584 (3) | 0.0172 (15) | |
C46 | 0.4940 (4) | 0.9115 (3) | 0.3101 (3) | 0.0196 (15) | |
H46 | 0.511420 | 0.879627 | 0.346469 | 0.024* | |
C47 | 0.5258 (3) | 0.9798 (3) | 0.3109 (2) | 0.0182 (15) | |
C48 | 0.4978 (3) | 1.0253 (3) | 0.2578 (3) | 0.0174 (15) | |
H48 | 0.518157 | 1.072435 | 0.257239 | 0.021* | |
C49 | 0.4411 (3) | 1.0049 (3) | 0.2056 (3) | 0.0141 (14) | |
C50 | 0.4139 (3) | 0.9357 (3) | 0.2052 (3) | 0.0159 (15) | |
C51 | 0.5865 (3) | 1.0054 (2) | 0.3693 (2) | 0.0275 (17) | |
C52 | 0.6554 (8) | 0.9521 (8) | 0.3736 (10) | 0.056 (7) | 0.393 (12) |
H52A | 0.636898 | 0.904591 | 0.385355 | 0.085* | 0.393 (12) |
H52B | 0.696262 | 0.967761 | 0.409288 | 0.085* | 0.393 (12) |
H52C | 0.676905 | 0.950060 | 0.328730 | 0.085* | 0.393 (12) |
C53 | 0.6217 (11) | 1.0788 (7) | 0.3546 (9) | 0.041 (6) | 0.393 (12) |
H53A | 0.640696 | 1.078203 | 0.308669 | 0.061* | 0.393 (12) |
H53B | 0.665260 | 1.089082 | 0.389723 | 0.061* | 0.393 (12) |
H53C | 0.581430 | 1.115658 | 0.355911 | 0.061* | 0.393 (12) |
C54 | 0.5510 (10) | 1.0050 (12) | 0.4386 (5) | 0.054 (7) | 0.393 (12) |
H54A | 0.508512 | 1.040039 | 0.437135 | 0.081* | 0.393 (12) |
H54B | 0.591418 | 1.017258 | 0.475963 | 0.081* | 0.393 (12) |
H54C | 0.530257 | 0.957371 | 0.446919 | 0.081* | 0.393 (12) |
C55 | 0.4034 (4) | 1.0611 (3) | 0.1554 (3) | 0.0192 (15) | |
H55A | 0.347057 | 1.049448 | 0.147152 | 0.023* | |
H55B | 0.407285 | 1.107510 | 0.179989 | 0.023* | |
C56 | 0.4326 (3) | 1.0728 (3) | 0.0854 (3) | 0.0157 (14) | |
C57 | 0.4833 (3) | 1.1284 (3) | 0.0756 (3) | 0.0162 (15) | |
H57 | 0.506787 | 1.152932 | 0.115263 | 0.019* | |
C58 | 0.5017 (3) | 1.1504 (3) | 0.0106 (3) | 0.0144 (14) | |
C59 | 0.4653 (3) | 1.1132 (3) | −0.0463 (3) | 0.0175 (15) | |
H59 | 0.475571 | 1.127676 | −0.091366 | 0.021* | |
C60 | 0.4148 (3) | 1.0562 (3) | −0.0402 (3) | 0.0153 (14) | |
C61 | 0.4005 (3) | 1.0364 (3) | 0.0270 (3) | 0.0158 (15) | |
C62 | 0.5556 (3) | 1.2142 (3) | 0.0041 (3) | 0.0189 (15) | |
C63 | 0.5255 (4) | 1.2794 (3) | 0.0412 (3) | 0.0251 (16) | |
H63A | 0.473071 | 1.291905 | 0.020114 | 0.038* | |
H63B | 0.560991 | 1.319779 | 0.036942 | 0.038* | |
H63C | 0.523379 | 1.268192 | 0.090286 | 0.038* | |
C64 | 0.6380 (3) | 1.1957 (3) | 0.0365 (3) | 0.0288 (16) | |
H64A | 0.636081 | 1.182244 | 0.085083 | 0.043* | |
H64B | 0.672206 | 1.237235 | 0.033882 | 0.043* | |
H64C | 0.658563 | 1.155692 | 0.011310 | 0.043* | |
C65 | 0.5612 (4) | 1.2348 (3) | −0.0715 (3) | 0.0281 (16) | |
H65A | 0.583592 | 1.195028 | −0.095660 | 0.042* | |
H65B | 0.594687 | 1.276905 | −0.073365 | 0.042* | |
H65C | 0.508784 | 1.245614 | −0.093862 | 0.042* | |
C66 | 0.3733 (3) | 1.0219 (3) | −0.1042 (3) | 0.0172 (14) | |
H66A | 0.366887 | 0.970259 | −0.095500 | 0.021* | |
H66B | 0.406192 | 1.026964 | −0.142942 | 0.021* | |
C8A | 0.182 (3) | 1.1840 (15) | −0.3116 (9) | 0.033 (10) | 0.208 (17) |
H8AA | 0.178170 | 1.224176 | −0.344073 | 0.049* | 0.208 (17) |
H8AB | 0.130461 | 1.162178 | −0.310303 | 0.049* | 0.208 (17) |
H8AC | 0.218580 | 1.148435 | −0.326859 | 0.049* | 0.208 (17) |
C9A | 0.157 (2) | 1.2687 (14) | −0.2142 (18) | 0.035 (11) | 0.208 (17) |
H9AA | 0.105292 | 1.248394 | −0.211220 | 0.052* | 0.208 (17) |
H9AB | 0.153546 | 1.308559 | −0.247089 | 0.052* | 0.208 (17) |
H9AC | 0.178690 | 1.285949 | −0.168485 | 0.052* | 0.208 (17) |
C10A | 0.2939 (11) | 1.244 (2) | −0.240 (2) | 0.035 (13) | 0.208 (17) |
H10D | 0.312914 | 1.259805 | −0.192686 | 0.053* | 0.208 (17) |
H10E | 0.290756 | 1.285742 | −0.270752 | 0.053* | 0.208 (17) |
H10F | 0.330122 | 1.209171 | −0.255759 | 0.053* | 0.208 (17) |
C52A | 0.6082 (7) | 0.9474 (4) | 0.4240 (5) | 0.036 (4) | 0.607 (12) |
H52D | 0.561532 | 0.933485 | 0.445817 | 0.054* | 0.607 (12) |
H52E | 0.647833 | 0.966066 | 0.459334 | 0.054* | 0.607 (12) |
H52F | 0.629252 | 0.905670 | 0.401728 | 0.054* | 0.607 (12) |
C53A | 0.5479 (6) | 1.0668 (5) | 0.4070 (5) | 0.043 (4) | 0.607 (12) |
H53D | 0.540569 | 1.108159 | 0.376113 | 0.064* | 0.607 (12) |
H53E | 0.581763 | 1.080121 | 0.448718 | 0.064* | 0.607 (12) |
H53F | 0.497039 | 1.051054 | 0.420020 | 0.064* | 0.607 (12) |
C54A | 0.6606 (5) | 1.0312 (8) | 0.3392 (5) | 0.045 (4) | 0.607 (12) |
H54D | 0.685853 | 0.990756 | 0.318416 | 0.067* | 0.607 (12) |
H54E | 0.696752 | 1.051752 | 0.376283 | 0.067* | 0.607 (12) |
H54F | 0.646699 | 1.067472 | 0.303788 | 0.067* | 0.607 (12) |
C67 | 0.2876 (4) | 1.1047 (3) | 0.3488 (3) | 0.0261 (16) | |
C68 | 0.2306 (4) | 1.1278 (3) | 0.3880 (4) | 0.0384 (18) | |
H68 | 0.219727 | 1.177424 | 0.390385 | 0.046* | |
C69 | 0.1893 (4) | 1.0810 (4) | 0.4237 (4) | 0.055 (2) | |
H69 | 0.150506 | 1.098406 | 0.450954 | 0.066* | |
C70 | 0.2029 (4) | 1.0090 (4) | 0.4208 (4) | 0.0432 (19) | |
H70 | 0.173512 | 0.976370 | 0.445261 | 0.052* | |
C71 | 0.2596 (4) | 0.9851 (3) | 0.3819 (3) | 0.0380 (18) | |
H71 | 0.269813 | 0.935394 | 0.379456 | 0.046* | |
C72 | 0.3018 (4) | 1.0319 (3) | 0.3466 (3) | 0.0375 (19) | |
H72 | 0.341357 | 1.014385 | 0.320274 | 0.045* | |
C73 | 0.3332 (4) | 1.1562 (3) | 0.3086 (3) | 0.0427 (19) | |
H73A | 0.387702 | 1.140307 | 0.310234 | 0.064* | |
H73B | 0.331451 | 1.203877 | 0.329188 | 0.064* | |
H73C | 0.310114 | 1.157945 | 0.260366 | 0.064* |
U11 | U22 | U33 | U12 | U13 | U23 | |
O1 | 0.019 (3) | 0.018 (2) | 0.021 (2) | −0.0003 (18) | −0.0032 (19) | 0.0042 (19) |
O2 | 0.024 (3) | 0.022 (2) | 0.021 (2) | 0.010 (2) | 0.0039 (19) | −0.0006 (18) |
O3 | 0.035 (3) | 0.032 (3) | 0.018 (2) | 0.014 (2) | 0.008 (2) | 0.0104 (19) |
O4 | 0.022 (3) | 0.021 (2) | 0.013 (2) | 0.0076 (18) | −0.0015 (18) | 0.0059 (17) |
O5 | 0.022 (3) | 0.024 (3) | 0.022 (2) | −0.009 (2) | 0.001 (2) | 0.0052 (18) |
O6 | 0.025 (3) | 0.022 (2) | 0.019 (2) | −0.004 (2) | 0.0006 (19) | 0.0094 (18) |
C1 | 0.026 (4) | 0.008 (3) | 0.013 (3) | −0.001 (3) | 0.000 (3) | 0.000 (3) |
C2 | 0.0132 (16) | 0.0127 (16) | 0.0131 (16) | 0.0004 (10) | 0.0012 (10) | −0.0015 (10) |
C3 | 0.018 (4) | 0.023 (4) | 0.014 (3) | −0.009 (3) | 0.006 (3) | −0.007 (3) |
C4 | 0.018 (4) | 0.020 (4) | 0.013 (3) | −0.002 (3) | 0.002 (3) | −0.004 (3) |
C5 | 0.021 (4) | 0.018 (3) | 0.012 (3) | 0.005 (3) | −0.003 (3) | −0.004 (3) |
C6 | 0.017 (4) | 0.016 (4) | 0.013 (3) | 0.002 (3) | 0.001 (3) | −0.006 (3) |
C7 | 0.027 (4) | 0.025 (4) | 0.018 (3) | −0.002 (3) | 0.003 (3) | 0.007 (3) |
C8 | 0.049 (8) | 0.034 (6) | 0.021 (5) | 0.001 (5) | 0.006 (5) | 0.013 (4) |
C9 | 0.028 (6) | 0.048 (6) | 0.030 (6) | 0.005 (5) | 0.003 (4) | 0.021 (5) |
C10 | 0.044 (8) | 0.023 (7) | 0.044 (7) | −0.006 (6) | −0.009 (6) | 0.009 (5) |
C11 | 0.020 (4) | 0.011 (3) | 0.017 (3) | −0.002 (3) | 0.004 (3) | 0.001 (3) |
C12 | 0.009 (4) | 0.018 (4) | 0.014 (4) | −0.006 (3) | −0.001 (3) | 0.000 (3) |
C13 | 0.011 (4) | 0.014 (3) | 0.019 (3) | −0.002 (3) | −0.001 (3) | 0.002 (3) |
C14 | 0.015 (4) | 0.012 (3) | 0.022 (4) | −0.004 (3) | 0.006 (3) | 0.003 (3) |
C15 | 0.019 (4) | 0.016 (4) | 0.021 (4) | −0.009 (3) | 0.006 (3) | 0.001 (3) |
C16 | 0.019 (4) | 0.011 (3) | 0.019 (4) | 0.000 (3) | 0.003 (3) | 0.003 (3) |
C17 | 0.010 (4) | 0.015 (3) | 0.024 (4) | 0.000 (3) | 0.010 (3) | 0.000 (3) |
C18 | 0.019 (4) | 0.020 (4) | 0.022 (3) | 0.000 (3) | 0.000 (3) | 0.001 (3) |
C19 | 0.023 (4) | 0.025 (4) | 0.073 (5) | 0.006 (3) | 0.003 (4) | 0.020 (4) |
C20 | 0.019 (4) | 0.028 (4) | 0.033 (4) | 0.003 (3) | 0.006 (3) | −0.002 (3) |
C21 | 0.037 (5) | 0.047 (4) | 0.030 (4) | 0.025 (4) | −0.003 (3) | −0.011 (3) |
C22 | 0.020 (4) | 0.017 (3) | 0.019 (3) | 0.003 (3) | 0.000 (3) | −0.002 (3) |
C23 | 0.016 (4) | 0.012 (4) | 0.015 (3) | −0.003 (3) | −0.002 (3) | 0.003 (3) |
C24 | 0.026 (4) | 0.015 (4) | 0.016 (3) | 0.003 (3) | 0.000 (3) | −0.002 (3) |
C25 | 0.018 (4) | 0.018 (4) | 0.016 (3) | 0.002 (3) | 0.000 (3) | −0.002 (3) |
C26 | 0.018 (4) | 0.019 (4) | 0.017 (3) | −0.004 (3) | 0.001 (3) | 0.004 (3) |
C27 | 0.007 (3) | 0.021 (4) | 0.013 (3) | 0.003 (3) | −0.004 (3) | −0.003 (3) |
C28 | 0.011 (4) | 0.025 (4) | 0.011 (3) | −0.003 (3) | 0.004 (3) | 0.001 (3) |
C29 | 0.032 (4) | 0.025 (4) | 0.026 (4) | 0.002 (3) | 0.007 (3) | −0.001 (3) |
C30 | 0.038 (5) | 0.060 (5) | 0.061 (5) | 0.010 (4) | 0.017 (4) | −0.006 (4) |
C31 | 0.072 (6) | 0.055 (5) | 0.063 (5) | 0.018 (4) | 0.050 (5) | 0.013 (4) |
C32 | 0.063 (6) | 0.048 (5) | 0.066 (5) | −0.005 (4) | 0.043 (5) | −0.027 (4) |
C33 | 0.019 (4) | 0.021 (4) | 0.016 (3) | −0.004 (3) | 0.003 (3) | −0.001 (3) |
C34 | 0.017 (4) | 0.008 (3) | 0.015 (4) | 0.000 (3) | −0.004 (3) | 0.001 (3) |
C35 | 0.012 (4) | 0.010 (3) | 0.024 (4) | 0.002 (3) | 0.005 (3) | −0.002 (3) |
C36 | 0.018 (4) | 0.009 (3) | 0.017 (3) | 0.001 (3) | 0.004 (3) | 0.000 (3) |
C37 | 0.022 (4) | 0.007 (3) | 0.015 (4) | −0.001 (3) | 0.001 (3) | 0.000 (2) |
C38 | 0.015 (4) | 0.004 (3) | 0.020 (4) | 0.001 (3) | 0.006 (3) | 0.000 (3) |
C39 | 0.020 (4) | 0.009 (3) | 0.014 (4) | −0.001 (3) | 0.002 (3) | 0.002 (2) |
C40 | 0.018 (4) | 0.024 (4) | 0.017 (3) | 0.002 (3) | 0.006 (3) | 0.001 (3) |
C41 | 0.034 (4) | 0.046 (4) | 0.019 (3) | 0.006 (4) | 0.002 (3) | −0.001 (3) |
C42 | 0.027 (4) | 0.036 (4) | 0.023 (3) | −0.006 (3) | −0.002 (3) | 0.015 (3) |
C43 | 0.017 (4) | 0.035 (4) | 0.018 (3) | 0.000 (3) | 0.001 (3) | 0.003 (3) |
C44 | 0.018 (4) | 0.011 (3) | 0.019 (3) | 0.000 (3) | 0.002 (3) | 0.002 (3) |
C45 | 0.018 (4) | 0.019 (4) | 0.015 (3) | 0.003 (3) | 0.004 (3) | 0.000 (3) |
C46 | 0.022 (4) | 0.019 (4) | 0.017 (3) | 0.004 (3) | 0.003 (3) | 0.006 (3) |
C47 | 0.016 (4) | 0.017 (4) | 0.021 (4) | 0.001 (3) | 0.003 (3) | 0.000 (3) |
C48 | 0.020 (4) | 0.013 (3) | 0.021 (4) | −0.002 (3) | 0.009 (3) | −0.002 (3) |
C49 | 0.015 (4) | 0.017 (4) | 0.012 (3) | 0.001 (3) | 0.006 (3) | 0.004 (3) |
C50 | 0.014 (4) | 0.019 (4) | 0.015 (3) | −0.002 (3) | 0.001 (3) | −0.004 (3) |
C51 | 0.030 (4) | 0.019 (4) | 0.031 (4) | −0.006 (3) | −0.009 (4) | −0.001 (3) |
C52 | 0.057 (15) | 0.047 (13) | 0.059 (14) | −0.010 (11) | −0.025 (12) | 0.017 (11) |
C53 | 0.026 (13) | 0.058 (14) | 0.036 (11) | −0.021 (11) | −0.010 (10) | −0.002 (10) |
C54 | 0.062 (16) | 0.074 (19) | 0.023 (11) | −0.023 (14) | −0.003 (10) | −0.002 (11) |
C55 | 0.023 (4) | 0.018 (3) | 0.017 (3) | −0.002 (3) | 0.004 (3) | −0.001 (3) |
C56 | 0.014 (4) | 0.017 (3) | 0.015 (4) | 0.004 (3) | −0.001 (3) | 0.000 (3) |
C57 | 0.012 (4) | 0.017 (4) | 0.019 (4) | 0.000 (3) | −0.002 (3) | −0.004 (3) |
C58 | 0.007 (3) | 0.016 (3) | 0.021 (3) | 0.007 (3) | 0.003 (3) | 0.004 (3) |
C59 | 0.018 (4) | 0.019 (4) | 0.016 (3) | 0.002 (3) | 0.001 (3) | 0.001 (3) |
C60 | 0.010 (4) | 0.017 (4) | 0.019 (4) | 0.005 (3) | 0.003 (3) | 0.000 (3) |
C61 | 0.008 (4) | 0.009 (3) | 0.030 (4) | 0.002 (3) | 0.006 (3) | 0.005 (3) |
C62 | 0.023 (4) | 0.015 (3) | 0.019 (3) | −0.002 (3) | 0.002 (3) | 0.000 (3) |
C63 | 0.027 (4) | 0.016 (4) | 0.033 (4) | −0.002 (3) | 0.004 (3) | 0.000 (3) |
C64 | 0.026 (4) | 0.023 (4) | 0.039 (4) | −0.004 (3) | 0.008 (3) | −0.003 (3) |
C65 | 0.034 (4) | 0.024 (4) | 0.028 (4) | −0.015 (3) | 0.014 (3) | −0.003 (3) |
C66 | 0.018 (4) | 0.018 (3) | 0.017 (3) | −0.003 (3) | 0.009 (3) | −0.003 (3) |
C8A | 0.05 (2) | 0.015 (15) | 0.031 (12) | −0.004 (15) | −0.013 (14) | −0.002 (12) |
C9A | 0.038 (19) | 0.034 (17) | 0.032 (17) | 0.003 (15) | 0.002 (15) | 0.018 (14) |
C10A | 0.05 (3) | 0.02 (2) | 0.04 (3) | 0.00 (2) | −0.02 (2) | 0.010 (19) |
C52A | 0.045 (9) | 0.025 (7) | 0.032 (7) | −0.006 (6) | −0.018 (7) | −0.002 (6) |
C53A | 0.061 (9) | 0.032 (8) | 0.032 (7) | −0.002 (7) | −0.012 (7) | −0.010 (6) |
C54A | 0.034 (9) | 0.062 (11) | 0.037 (7) | −0.029 (8) | −0.008 (6) | −0.001 (7) |
C67 | 0.033 (5) | 0.016 (4) | 0.029 (4) | 0.000 (3) | 0.003 (4) | −0.002 (3) |
C68 | 0.031 (5) | 0.016 (4) | 0.070 (5) | 0.003 (4) | 0.014 (4) | 0.001 (4) |
C69 | 0.038 (5) | 0.034 (5) | 0.098 (6) | 0.010 (4) | 0.035 (5) | −0.001 (4) |
C70 | 0.040 (5) | 0.024 (5) | 0.068 (5) | −0.005 (4) | 0.014 (4) | 0.005 (4) |
C71 | 0.051 (5) | 0.019 (4) | 0.045 (4) | 0.000 (4) | 0.009 (4) | −0.005 (4) |
C72 | 0.056 (5) | 0.022 (5) | 0.038 (4) | 0.007 (4) | 0.022 (4) | 0.000 (3) |
C73 | 0.059 (5) | 0.026 (4) | 0.046 (4) | 0.007 (4) | 0.020 (4) | 0.002 (3) |
O1—H1 | 0.8400 | C40—C41 | 1.533 (8) |
O1—C1 | 1.399 (6) | C40—C42 | 1.538 (7) |
O2—H2 | 0.8400 | C40—C43 | 1.528 (7) |
O2—C17 | 1.385 (7) | C41—H41A | 0.9800 |
O3—H3 | 0.8400 | C41—H41B | 0.9800 |
O3—C28 | 1.377 (7) | C41—H41C | 0.9800 |
O4—H4 | 0.8400 | C42—H42A | 0.9800 |
O4—C39 | 1.396 (6) | C42—H42B | 0.9800 |
O5—H5 | 0.8400 | C42—H42C | 0.9800 |
O5—C50 | 1.377 (6) | C43—H43A | 0.9800 |
O6—H6 | 0.8400 | C43—H43B | 0.9800 |
O6—C61 | 1.380 (7) | C43—H43C | 0.9800 |
C1—C2 | 1.386 (8) | C44—H44A | 0.9900 |
C1—C6 | 1.397 (8) | C44—H44B | 0.9900 |
C2—C3 | 1.384 (7) | C44—C45 | 1.524 (8) |
C2—C66 | 1.516 (8) | C45—C46 | 1.394 (8) |
C3—H3A | 0.9500 | C45—C50 | 1.398 (7) |
C3—C4 | 1.404 (8) | C46—H46 | 0.9500 |
C4—C5 | 1.395 (8) | C46—C47 | 1.391 (8) |
C4—C7 | 1.536 (6) | C47—C48 | 1.385 (7) |
C5—H5A | 0.9500 | C47—C51 | 1.537 (4) |
C5—C6 | 1.401 (7) | C48—H48 | 0.9500 |
C6—C11 | 1.511 (8) | C48—C49 | 1.386 (7) |
C7—C8 | 1.535 (7) | C49—C50 | 1.379 (8) |
C7—C9 | 1.539 (7) | C49—C55 | 1.533 (7) |
C7—C10 | 1.524 (7) | C51—C52 | 1.546 (5) |
C7—C8A | 1.531 (9) | C51—C53 | 1.541 (5) |
C7—C9A | 1.548 (10) | C51—C54 | 1.532 (5) |
C7—C10A | 1.542 (10) | C51—C52A | 1.539 (5) |
C8—H8A | 0.9800 | C51—C53A | 1.548 (5) |
C8—H8B | 0.9800 | C51—C54A | 1.533 (5) |
C8—H8C | 0.9800 | C52—H52A | 0.9800 |
C9—H9A | 0.9800 | C52—H52B | 0.9800 |
C9—H9B | 0.9800 | C52—H52C | 0.9800 |
C9—H9C | 0.9800 | C53—H53A | 0.9800 |
C10—H10A | 0.9800 | C53—H53B | 0.9800 |
C10—H10B | 0.9800 | C53—H53C | 0.9800 |
C10—H10C | 0.9800 | C54—H54A | 0.9800 |
C11—H11A | 0.9900 | C54—H54B | 0.9800 |
C11—H11B | 0.9900 | C54—H54C | 0.9800 |
C11—C12 | 1.524 (8) | C55—H55A | 0.9900 |
C12—C13 | 1.376 (8) | C55—H55B | 0.9900 |
C12—C17 | 1.397 (7) | C55—C56 | 1.513 (8) |
C13—H13 | 0.9500 | C56—C57 | 1.384 (8) |
C13—C14 | 1.408 (8) | C56—C61 | 1.388 (7) |
C14—C15 | 1.395 (7) | C57—H57 | 0.9500 |
C14—C18 | 1.523 (8) | C57—C58 | 1.395 (8) |
C15—H15 | 0.9500 | C58—C59 | 1.398 (7) |
C15—C16 | 1.375 (8) | C58—C62 | 1.524 (7) |
C16—C17 | 1.391 (8) | C59—H59 | 0.9500 |
C16—C22 | 1.533 (7) | C59—C60 | 1.389 (8) |
C18—C19 | 1.534 (8) | C60—C61 | 1.401 (8) |
C18—C20 | 1.532 (7) | C60—C66 | 1.512 (7) |
C18—C21 | 1.523 (8) | C62—C63 | 1.535 (7) |
C19—H19A | 0.9800 | C62—C64 | 1.529 (8) |
C19—H19B | 0.9800 | C62—C65 | 1.530 (7) |
C19—H19C | 0.9800 | C63—H63A | 0.9800 |
C20—H20A | 0.9800 | C63—H63B | 0.9800 |
C20—H20B | 0.9800 | C63—H63C | 0.9800 |
C20—H20C | 0.9800 | C64—H64A | 0.9800 |
C21—H21A | 0.9800 | C64—H64B | 0.9800 |
C21—H21B | 0.9800 | C64—H64C | 0.9800 |
C21—H21C | 0.9800 | C65—H65A | 0.9800 |
C22—H22A | 0.9900 | C65—H65B | 0.9800 |
C22—H22B | 0.9900 | C65—H65C | 0.9800 |
C22—C23 | 1.522 (8) | C66—H66A | 0.9900 |
C23—C24 | 1.378 (8) | C66—H66B | 0.9900 |
C23—C28 | 1.391 (8) | C8A—H8AA | 0.9800 |
C24—H24 | 0.9500 | C8A—H8AB | 0.9800 |
C24—C25 | 1.392 (8) | C8A—H8AC | 0.9800 |
C25—C26 | 1.394 (7) | C9A—H9AA | 0.9800 |
C25—C29 | 1.534 (5) | C9A—H9AB | 0.9800 |
C26—H26 | 0.9500 | C9A—H9AC | 0.9800 |
C26—C27 | 1.392 (8) | C10A—H10D | 0.9800 |
C27—C28 | 1.407 (8) | C10A—H10E | 0.9800 |
C27—C33 | 1.518 (8) | C10A—H10F | 0.9800 |
C29—C30 | 1.540 (5) | C52A—H52D | 0.9800 |
C29—C31 | 1.530 (5) | C52A—H52E | 0.9800 |
C29—C32 | 1.534 (5) | C52A—H52F | 0.9800 |
C30—H30A | 0.9800 | C53A—H53D | 0.9800 |
C30—H30B | 0.9800 | C53A—H53E | 0.9800 |
C30—H30C | 0.9800 | C53A—H53F | 0.9800 |
C31—H31A | 0.9800 | C54A—H54D | 0.9800 |
C31—H31B | 0.9800 | C54A—H54E | 0.9800 |
C31—H31C | 0.9800 | C54A—H54F | 0.9800 |
C32—H32A | 0.9800 | C67—C68 | 1.371 (9) |
C32—H32B | 0.9800 | C67—C72 | 1.387 (8) |
C32—H32C | 0.9800 | C67—C73 | 1.510 (9) |
C33—H33A | 0.9900 | C68—H68 | 0.9500 |
C33—H33B | 0.9900 | C68—C69 | 1.362 (10) |
C33—C34 | 1.509 (8) | C69—H69 | 0.9500 |
C34—C35 | 1.389 (7) | C69—C70 | 1.372 (9) |
C34—C39 | 1.382 (8) | C70—H70 | 0.9500 |
C35—H35 | 0.9500 | C70—C71 | 1.367 (9) |
C35—C36 | 1.400 (8) | C71—H71 | 0.9500 |
C36—C37 | 1.379 (8) | C71—C72 | 1.366 (9) |
C36—C40 | 1.536 (7) | C72—H72 | 0.9500 |
C37—H37 | 0.9500 | C73—H73A | 0.9800 |
C37—C38 | 1.394 (7) | C73—H73B | 0.9800 |
C38—C39 | 1.397 (8) | C73—H73C | 0.9800 |
C38—C44 | 1.531 (8) | ||
C1—O1—H1 | 109.5 | H41A—C41—H41B | 109.5 |
C17—O2—H2 | 109.5 | H41A—C41—H41C | 109.5 |
C28—O3—H3 | 109.5 | H41B—C41—H41C | 109.5 |
C39—O4—H4 | 109.5 | C40—C42—H42A | 109.5 |
C50—O5—H5 | 109.5 | C40—C42—H42B | 109.5 |
C61—O6—H6 | 109.5 | C40—C42—H42C | 109.5 |
C2—C1—O1 | 120.1 (5) | H42A—C42—H42B | 109.5 |
C2—C1—C6 | 123.0 (5) | H42A—C42—H42C | 109.5 |
C6—C1—O1 | 116.9 (5) | H42B—C42—H42C | 109.5 |
C1—C2—C66 | 122.7 (5) | C40—C43—H43A | 109.5 |
C3—C2—C1 | 117.5 (5) | C40—C43—H43B | 109.5 |
C3—C2—C66 | 119.8 (5) | C40—C43—H43C | 109.5 |
C2—C3—H3A | 118.5 | H43A—C43—H43B | 109.5 |
C2—C3—C4 | 123.0 (5) | H43A—C43—H43C | 109.5 |
C4—C3—H3A | 118.5 | H43B—C43—H43C | 109.5 |
C3—C4—C7 | 120.6 (5) | C38—C44—H44A | 108.6 |
C5—C4—C3 | 116.9 (5) | C38—C44—H44B | 108.6 |
C5—C4—C7 | 122.4 (5) | H44A—C44—H44B | 107.6 |
C4—C5—H5A | 118.7 | C45—C44—C38 | 114.6 (4) |
C4—C5—C6 | 122.7 (5) | C45—C44—H44A | 108.6 |
C6—C5—H5A | 118.7 | C45—C44—H44B | 108.6 |
C1—C6—C5 | 117.0 (5) | C46—C45—C44 | 119.9 (5) |
C1—C6—C11 | 122.9 (5) | C46—C45—C50 | 117.2 (5) |
C5—C6—C11 | 120.1 (5) | C50—C45—C44 | 122.9 (5) |
C4—C7—C9 | 112.2 (5) | C45—C46—H46 | 118.5 |
C4—C7—C9A | 108.7 (11) | C47—C46—C45 | 123.0 (5) |
C4—C7—C10A | 109.6 (13) | C47—C46—H46 | 118.5 |
C8—C7—C4 | 108.5 (5) | C46—C47—C51 | 122.1 (5) |
C8—C7—C9 | 107.7 (6) | C48—C47—C46 | 116.9 (4) |
C10—C7—C4 | 111.0 (5) | C48—C47—C51 | 121.0 (5) |
C10—C7—C8 | 107.9 (7) | C47—C48—H48 | 118.7 |
C10—C7—C9 | 109.4 (6) | C47—C48—C49 | 122.6 (5) |
C8A—C7—C4 | 109.6 (12) | C49—C48—H48 | 118.7 |
C8A—C7—C9A | 111.1 (16) | C48—C49—C55 | 119.6 (5) |
C8A—C7—C10A | 110.6 (17) | C50—C49—C48 | 118.5 (5) |
C10A—C7—C9A | 107.3 (16) | C50—C49—C55 | 121.5 (5) |
C7—C8—H8A | 109.5 | O5—C50—C45 | 119.6 (5) |
C7—C8—H8B | 109.5 | O5—C50—C49 | 118.6 (5) |
C7—C8—H8C | 109.5 | C49—C50—C45 | 121.8 (5) |
H8A—C8—H8B | 109.5 | C47—C51—C52 | 107.3 (7) |
H8A—C8—H8C | 109.5 | C47—C51—C53 | 113.0 (7) |
H8B—C8—H8C | 109.5 | C47—C51—C52A | 112.9 (5) |
C7—C9—H9A | 109.5 | C47—C51—C53A | 106.8 (5) |
C7—C9—H9B | 109.5 | C53—C51—C52 | 105.9 (10) |
C7—C9—H9C | 109.5 | C54—C51—C47 | 110.2 (7) |
H9A—C9—H9B | 109.5 | C54—C51—C52 | 108.8 (10) |
H9A—C9—H9C | 109.5 | C54—C51—C53 | 111.5 (10) |
H9B—C9—H9C | 109.5 | C52A—C51—C53A | 106.5 (7) |
C7—C10—H10A | 109.5 | C54A—C51—C47 | 110.2 (5) |
C7—C10—H10B | 109.5 | C54A—C51—C52A | 109.4 (7) |
C7—C10—H10C | 109.5 | C54A—C51—C53A | 111.0 (7) |
H10A—C10—H10B | 109.5 | C51—C52—H52A | 109.5 |
H10A—C10—H10C | 109.5 | C51—C52—H52B | 109.5 |
H10B—C10—H10C | 109.5 | C51—C52—H52C | 109.5 |
C6—C11—H11A | 108.5 | H52A—C52—H52B | 109.5 |
C6—C11—H11B | 108.5 | H52A—C52—H52C | 109.5 |
C6—C11—C12 | 115.0 (4) | H52B—C52—H52C | 109.5 |
H11A—C11—H11B | 107.5 | C51—C53—H53A | 109.5 |
C12—C11—H11A | 108.5 | C51—C53—H53B | 109.5 |
C12—C11—H11B | 108.5 | C51—C53—H53C | 109.5 |
C13—C12—C11 | 120.4 (5) | H53A—C53—H53B | 109.5 |
C13—C12—C17 | 118.2 (5) | H53A—C53—H53C | 109.5 |
C17—C12—C11 | 121.5 (5) | H53B—C53—H53C | 109.5 |
C12—C13—H13 | 118.5 | C51—C54—H54A | 109.5 |
C12—C13—C14 | 123.0 (5) | C51—C54—H54B | 109.5 |
C14—C13—H13 | 118.5 | C51—C54—H54C | 109.5 |
C13—C14—C18 | 121.3 (5) | H54A—C54—H54B | 109.5 |
C15—C14—C13 | 115.8 (5) | H54A—C54—H54C | 109.5 |
C15—C14—C18 | 122.8 (5) | H54B—C54—H54C | 109.5 |
C14—C15—H15 | 118.3 | C49—C55—H55A | 107.1 |
C16—C15—C14 | 123.4 (5) | C49—C55—H55B | 107.1 |
C16—C15—H15 | 118.3 | H55A—C55—H55B | 106.8 |
C15—C16—C17 | 118.3 (5) | C56—C55—C49 | 120.9 (5) |
C15—C16—C22 | 120.5 (5) | C56—C55—H55A | 107.1 |
C17—C16—C22 | 121.2 (5) | C56—C55—H55B | 107.1 |
O2—C17—C12 | 120.5 (5) | C57—C56—C55 | 120.2 (5) |
O2—C17—C16 | 118.2 (5) | C57—C56—C61 | 117.5 (5) |
C16—C17—C12 | 121.3 (5) | C61—C56—C55 | 121.5 (5) |
C14—C18—C19 | 108.5 (5) | C56—C57—H57 | 118.3 |
C14—C18—C20 | 110.7 (4) | C56—C57—C58 | 123.4 (5) |
C14—C18—C21 | 112.7 (4) | C58—C57—H57 | 118.3 |
C20—C18—C19 | 108.6 (4) | C57—C58—C59 | 116.3 (5) |
C21—C18—C19 | 109.3 (5) | C57—C58—C62 | 120.1 (5) |
C21—C18—C20 | 106.9 (5) | C59—C58—C62 | 123.5 (5) |
C18—C19—H19A | 109.5 | C58—C59—H59 | 118.3 |
C18—C19—H19B | 109.5 | C60—C59—C58 | 123.3 (5) |
C18—C19—H19C | 109.5 | C60—C59—H59 | 118.3 |
H19A—C19—H19B | 109.5 | C59—C60—C61 | 116.9 (5) |
H19A—C19—H19C | 109.5 | C59—C60—C66 | 120.2 (5) |
H19B—C19—H19C | 109.5 | C61—C60—C66 | 122.7 (5) |
C18—C20—H20A | 109.5 | O6—C61—C56 | 120.4 (5) |
C18—C20—H20B | 109.5 | O6—C61—C60 | 117.1 (5) |
C18—C20—H20C | 109.5 | C56—C61—C60 | 122.5 (5) |
H20A—C20—H20B | 109.5 | C58—C62—C63 | 110.4 (5) |
H20A—C20—H20C | 109.5 | C58—C62—C64 | 109.5 (4) |
H20B—C20—H20C | 109.5 | C58—C62—C65 | 112.0 (4) |
C18—C21—H21A | 109.5 | C64—C62—C63 | 109.2 (4) |
C18—C21—H21B | 109.5 | C64—C62—C65 | 107.8 (5) |
C18—C21—H21C | 109.5 | C65—C62—C63 | 107.8 (4) |
H21A—C21—H21B | 109.5 | C62—C63—H63A | 109.5 |
H21A—C21—H21C | 109.5 | C62—C63—H63B | 109.5 |
H21B—C21—H21C | 109.5 | C62—C63—H63C | 109.5 |
C16—C22—H22A | 108.7 | H63A—C63—H63B | 109.5 |
C16—C22—H22B | 108.7 | H63A—C63—H63C | 109.5 |
H22A—C22—H22B | 107.6 | H63B—C63—H63C | 109.5 |
C23—C22—C16 | 114.1 (4) | C62—C64—H64A | 109.5 |
C23—C22—H22A | 108.7 | C62—C64—H64B | 109.5 |
C23—C22—H22B | 108.7 | C62—C64—H64C | 109.5 |
C24—C23—C22 | 121.3 (5) | H64A—C64—H64B | 109.5 |
C24—C23—C28 | 118.1 (5) | H64A—C64—H64C | 109.5 |
C28—C23—C22 | 120.6 (5) | H64B—C64—H64C | 109.5 |
C23—C24—H24 | 118.4 | C62—C65—H65A | 109.5 |
C23—C24—C25 | 123.2 (5) | C62—C65—H65B | 109.5 |
C25—C24—H24 | 118.4 | C62—C65—H65C | 109.5 |
C24—C25—C26 | 116.9 (5) | H65A—C65—H65B | 109.5 |
C24—C25—C29 | 120.2 (5) | H65A—C65—H65C | 109.5 |
C26—C25—C29 | 122.9 (5) | H65B—C65—H65C | 109.5 |
C25—C26—H26 | 118.7 | C2—C66—H66A | 109.1 |
C27—C26—C25 | 122.7 (5) | C2—C66—H66B | 109.1 |
C27—C26—H26 | 118.7 | C60—C66—C2 | 112.6 (4) |
C26—C27—C28 | 117.4 (5) | C60—C66—H66A | 109.1 |
C26—C27—C33 | 120.9 (5) | C60—C66—H66B | 109.1 |
C28—C27—C33 | 121.6 (5) | H66A—C66—H66B | 107.8 |
O3—C28—C23 | 120.5 (5) | C7—C8A—H8AA | 109.5 |
O3—C28—C27 | 117.9 (5) | C7—C8A—H8AB | 109.5 |
C23—C28—C27 | 121.6 (5) | C7—C8A—H8AC | 109.5 |
C25—C29—C30 | 108.6 (4) | H8AA—C8A—H8AB | 109.5 |
C31—C29—C25 | 112.8 (5) | H8AA—C8A—H8AC | 109.5 |
C31—C29—C30 | 108.8 (5) | H8AB—C8A—H8AC | 109.5 |
C31—C29—C32 | 107.8 (5) | C7—C9A—H9AA | 109.5 |
C32—C29—C25 | 111.2 (4) | C7—C9A—H9AB | 109.5 |
C32—C29—C30 | 107.5 (5) | C7—C9A—H9AC | 109.5 |
C29—C30—H30A | 109.5 | H9AA—C9A—H9AB | 109.5 |
C29—C30—H30B | 109.5 | H9AA—C9A—H9AC | 109.5 |
C29—C30—H30C | 109.5 | H9AB—C9A—H9AC | 109.5 |
H30A—C30—H30B | 109.5 | C7—C10A—H10D | 109.5 |
H30A—C30—H30C | 109.5 | C7—C10A—H10E | 109.5 |
H30B—C30—H30C | 109.5 | C7—C10A—H10F | 109.5 |
C29—C31—H31A | 109.5 | H10D—C10A—H10E | 109.5 |
C29—C31—H31B | 109.5 | H10D—C10A—H10F | 109.5 |
C29—C31—H31C | 109.5 | H10E—C10A—H10F | 109.5 |
H31A—C31—H31B | 109.5 | C51—C52A—H52D | 109.5 |
H31A—C31—H31C | 109.5 | C51—C52A—H52E | 109.5 |
H31B—C31—H31C | 109.5 | C51—C52A—H52F | 109.5 |
C29—C32—H32A | 109.5 | H52D—C52A—H52E | 109.5 |
C29—C32—H32B | 109.5 | H52D—C52A—H52F | 109.5 |
C29—C32—H32C | 109.5 | H52E—C52A—H52F | 109.5 |
H32A—C32—H32B | 109.5 | C51—C53A—H53D | 109.5 |
H32A—C32—H32C | 109.5 | C51—C53A—H53E | 109.5 |
H32B—C32—H32C | 109.5 | C51—C53A—H53F | 109.5 |
C27—C33—H33A | 108.4 | H53D—C53A—H53E | 109.5 |
C27—C33—H33B | 108.4 | H53D—C53A—H53F | 109.5 |
H33A—C33—H33B | 107.4 | H53E—C53A—H53F | 109.5 |
C34—C33—C27 | 115.7 (4) | C51—C54A—H54D | 109.5 |
C34—C33—H33A | 108.4 | C51—C54A—H54E | 109.5 |
C34—C33—H33B | 108.4 | C51—C54A—H54F | 109.5 |
C35—C34—C33 | 119.7 (6) | H54D—C54A—H54E | 109.5 |
C39—C34—C33 | 122.5 (5) | H54D—C54A—H54F | 109.5 |
C39—C34—C35 | 117.8 (5) | H54E—C54A—H54F | 109.5 |
C34—C35—H35 | 118.8 | C68—C67—C72 | 117.8 (6) |
C34—C35—C36 | 122.4 (6) | C68—C67—C73 | 121.5 (6) |
C36—C35—H35 | 118.8 | C72—C67—C73 | 120.8 (6) |
C35—C36—C40 | 119.3 (5) | C67—C68—H68 | 119.4 |
C37—C36—C35 | 117.2 (5) | C69—C68—C67 | 121.2 (6) |
C37—C36—C40 | 123.4 (5) | C69—C68—H68 | 119.4 |
C36—C37—H37 | 118.5 | C68—C69—H69 | 119.5 |
C36—C37—C38 | 123.0 (5) | C68—C69—C70 | 120.9 (7) |
C38—C37—H37 | 118.5 | C70—C69—H69 | 119.5 |
C37—C38—C39 | 117.1 (5) | C69—C70—H70 | 120.7 |
C37—C38—C44 | 120.6 (5) | C71—C70—C69 | 118.6 (7) |
C39—C38—C44 | 122.3 (5) | C71—C70—H70 | 120.7 |
O4—C39—C38 | 118.5 (5) | C70—C71—H71 | 119.6 |
C34—C39—O4 | 119.0 (5) | C72—C71—C70 | 120.8 (6) |
C34—C39—C38 | 122.4 (5) | C72—C71—H71 | 119.6 |
C36—C40—C42 | 108.7 (4) | C67—C72—H72 | 119.6 |
C41—C40—C36 | 109.4 (4) | C71—C72—C67 | 120.8 (6) |
C41—C40—C42 | 109.6 (5) | C71—C72—H72 | 119.6 |
C43—C40—C36 | 112.1 (5) | C67—C73—H73A | 109.5 |
C43—C40—C41 | 108.1 (4) | C67—C73—H73B | 109.5 |
C43—C40—C42 | 108.8 (4) | C67—C73—H73C | 109.5 |
C40—C41—H41A | 109.5 | H73A—C73—H73B | 109.5 |
C40—C41—H41B | 109.5 | H73A—C73—H73C | 109.5 |
C40—C41—H41C | 109.5 | H73B—C73—H73C | 109.5 |
O1—C1—C2—C3 | 177.5 (4) | C34—C35—C36—C37 | 0.6 (7) |
O1—C1—C2—C66 | −4.5 (7) | C34—C35—C36—C40 | −178.8 (5) |
O1—C1—C6—C5 | −177.9 (4) | C35—C34—C39—O4 | 174.8 (4) |
O1—C1—C6—C11 | 1.9 (7) | C35—C34—C39—C38 | −2.7 (8) |
C1—C2—C3—C4 | 1.4 (7) | C35—C36—C37—C38 | −1.2 (8) |
C1—C2—C66—C60 | −89.3 (6) | C35—C36—C40—C41 | −54.1 (6) |
C1—C6—C11—C12 | 96.9 (6) | C35—C36—C40—C42 | 65.6 (6) |
C2—C1—C6—C5 | 0.9 (7) | C35—C36—C40—C43 | −174.0 (5) |
C2—C1—C6—C11 | −179.3 (5) | C36—C37—C38—C39 | −0.2 (7) |
C2—C3—C4—C5 | −1.0 (7) | C36—C37—C38—C44 | −179.6 (5) |
C2—C3—C4—C7 | −177.5 (4) | C37—C36—C40—C41 | 126.5 (6) |
C3—C2—C66—C60 | 88.7 (6) | C37—C36—C40—C42 | −113.8 (6) |
C3—C4—C5—C6 | 0.5 (7) | C37—C36—C40—C43 | 6.6 (7) |
C3—C4—C7—C8 | 59.4 (8) | C37—C38—C39—O4 | −175.3 (4) |
C3—C4—C7—C9 | 178.2 (6) | C37—C38—C39—C34 | 2.2 (7) |
C3—C4—C7—C10 | −59.1 (8) | C37—C38—C44—C45 | −95.4 (6) |
C3—C4—C7—C8A | 98 (2) | C38—C44—C45—C46 | 94.2 (6) |
C3—C4—C7—C9A | −140.1 (18) | C38—C44—C45—C50 | −84.7 (6) |
C3—C4—C7—C10A | −23 (2) | C39—C34—C35—C36 | 1.2 (8) |
C4—C5—C6—C1 | −0.5 (7) | C39—C38—C44—C45 | 85.3 (6) |
C4—C5—C6—C11 | 179.7 (5) | C40—C36—C37—C38 | 178.3 (5) |
C5—C4—C7—C8 | −116.9 (7) | C44—C38—C39—O4 | 4.1 (7) |
C5—C4—C7—C9 | 1.9 (8) | C44—C38—C39—C34 | −178.5 (5) |
C5—C4—C7—C10 | 124.6 (8) | C44—C45—C46—C47 | −178.4 (5) |
C5—C4—C7—C8A | −78 (2) | C44—C45—C50—O5 | −2.6 (8) |
C5—C4—C7—C9A | 43.6 (19) | C44—C45—C50—C49 | 175.4 (6) |
C5—C4—C7—C10A | 160 (2) | C45—C46—C47—C48 | 1.3 (8) |
C5—C6—C11—C12 | −83.3 (6) | C45—C46—C47—C51 | 178.7 (5) |
C6—C1—C2—C3 | −1.3 (7) | C46—C45—C50—O5 | 178.4 (5) |
C6—C1—C2—C66 | 176.7 (5) | C46—C45—C50—C49 | −3.5 (8) |
C6—C11—C12—C13 | 104.3 (6) | C46—C47—C48—C49 | −0.4 (8) |
C6—C11—C12—C17 | −75.2 (6) | C46—C47—C51—C52 | 55.9 (10) |
C7—C4—C5—C6 | 177.0 (4) | C46—C47—C51—C53 | 172.1 (10) |
C11—C12—C13—C14 | −180.0 (5) | C46—C47—C51—C54 | −62.4 (11) |
C11—C12—C17—O2 | −0.9 (8) | C46—C47—C51—C52A | 1.2 (9) |
C11—C12—C17—C16 | 178.4 (5) | C46—C47—C51—C53A | −115.5 (7) |
C12—C13—C14—C15 | 1.6 (8) | C46—C47—C51—C54A | 123.8 (8) |
C12—C13—C14—C18 | 178.0 (5) | C47—C48—C49—C50 | −2.4 (8) |
C13—C12—C17—O2 | 179.6 (5) | C47—C48—C49—C55 | 170.2 (5) |
C13—C12—C17—C16 | −1.1 (8) | C48—C47—C51—C52 | −126.9 (9) |
C13—C14—C15—C16 | −1.3 (8) | C48—C47—C51—C53 | −10.6 (12) |
C13—C14—C18—C19 | −74.5 (6) | C48—C47—C51—C54 | 114.9 (10) |
C13—C14—C18—C20 | 44.6 (7) | C48—C47—C51—C52A | 178.5 (7) |
C13—C14—C18—C21 | 164.3 (5) | C48—C47—C51—C53A | 61.7 (8) |
C14—C15—C16—C17 | −0.1 (8) | C48—C47—C51—C54A | −58.9 (9) |
C14—C15—C16—C22 | 179.0 (5) | C48—C49—C50—O5 | −177.5 (5) |
C15—C14—C18—C19 | 101.6 (6) | C48—C49—C50—C45 | 4.5 (8) |
C15—C14—C18—C20 | −139.3 (5) | C48—C49—C55—C56 | 97.1 (6) |
C15—C14—C18—C21 | −19.6 (8) | C49—C55—C56—C57 | −99.0 (6) |
C15—C16—C17—O2 | −179.3 (5) | C49—C55—C56—C61 | 91.6 (7) |
C15—C16—C17—C12 | 1.4 (8) | C50—C45—C46—C47 | 0.5 (8) |
C15—C16—C22—C23 | 87.8 (6) | C50—C49—C55—C56 | −90.5 (7) |
C16—C22—C23—C24 | −90.0 (6) | C51—C47—C48—C49 | −177.8 (5) |
C16—C22—C23—C28 | 89.9 (6) | C55—C49—C50—O5 | 10.1 (8) |
C17—C12—C13—C14 | −0.5 (8) | C55—C49—C50—C45 | −168.0 (5) |
C17—C16—C22—C23 | −93.1 (6) | C55—C56—C57—C58 | −168.2 (5) |
C18—C14—C15—C16 | −177.6 (5) | C55—C56—C61—O6 | −10.5 (8) |
C22—C16—C17—O2 | 1.6 (8) | C55—C56—C61—C60 | 166.6 (5) |
C22—C16—C17—C12 | −177.7 (5) | C56—C57—C58—C59 | 0.5 (8) |
C22—C23—C24—C25 | −179.7 (5) | C56—C57—C58—C62 | 177.6 (5) |
C22—C23—C28—O3 | −2.2 (7) | C57—C56—C61—O6 | 179.8 (5) |
C22—C23—C28—C27 | 178.0 (5) | C57—C56—C61—C60 | −3.1 (8) |
C23—C24—C25—C26 | 1.9 (8) | C57—C58—C59—C60 | −1.5 (8) |
C23—C24—C25—C29 | −175.4 (5) | C57—C58—C62—C63 | −53.5 (7) |
C24—C23—C28—O3 | 177.7 (5) | C57—C58—C62—C64 | 66.8 (7) |
C24—C23—C28—C27 | −2.1 (8) | C57—C58—C62—C65 | −173.6 (5) |
C24—C25—C26—C27 | −2.6 (8) | C58—C59—C60—C61 | 0.3 (8) |
C24—C25—C29—C30 | 73.2 (6) | C58—C59—C60—C66 | 175.8 (5) |
C24—C25—C29—C31 | −166.1 (5) | C59—C58—C62—C63 | 123.4 (5) |
C24—C25—C29—C32 | −44.9 (7) | C59—C58—C62—C64 | −116.3 (6) |
C25—C26—C27—C28 | 1.0 (8) | C59—C58—C62—C65 | 3.2 (8) |
C25—C26—C27—C33 | −179.2 (5) | C59—C60—C61—O6 | 179.3 (5) |
C26—C25—C29—C30 | −103.9 (6) | C59—C60—C61—C56 | 2.1 (8) |
C26—C25—C29—C31 | 16.8 (7) | C59—C60—C66—C2 | −92.0 (6) |
C26—C25—C29—C32 | 138.0 (5) | C61—C56—C57—C58 | 1.7 (8) |
C26—C27—C28—O3 | −178.4 (4) | C61—C60—C66—C2 | 83.3 (6) |
C26—C27—C28—C23 | 1.5 (7) | C62—C58—C59—C60 | −178.5 (5) |
C26—C27—C33—C34 | −101.1 (6) | C66—C2—C3—C4 | −176.7 (5) |
C27—C33—C34—C35 | 88.1 (6) | C66—C60—C61—O6 | 3.9 (8) |
C27—C33—C34—C39 | −91.1 (6) | C66—C60—C61—C56 | −173.3 (5) |
C28—C23—C24—C25 | 0.4 (8) | C67—C68—C69—C70 | −0.7 (11) |
C28—C27—C33—C34 | 78.6 (6) | C68—C67—C72—C71 | 0.7 (9) |
C29—C25—C26—C27 | 174.6 (5) | C68—C69—C70—C71 | 0.8 (11) |
C33—C27—C28—O3 | 1.9 (7) | C69—C70—C71—C72 | −0.1 (10) |
C33—C27—C28—C23 | −178.3 (5) | C70—C71—C72—C67 | −0.7 (10) |
C33—C34—C35—C36 | −178.1 (5) | C72—C67—C68—C69 | 0.0 (10) |
C33—C34—C39—O4 | −5.9 (7) | C73—C67—C68—C69 | 179.5 (6) |
C33—C34—C39—C38 | 176.6 (5) | C73—C67—C72—C71 | −178.8 (6) |
C66H84O6·C3H6O2 | F(000) = 2272 |
Mr = 1047.40 | Dx = 1.120 Mg m−3 |
Monoclinic, P21/n | Cu Kα radiation, λ = 1.54184 Å |
a = 17.0366 (3) Å | Cell parameters from 8969 reflections |
b = 18.4996 (3) Å | θ = 3.3–68.9° |
c = 19.7620 (3) Å | µ = 0.56 mm−1 |
β = 94.288 (2)° | T = 100 K |
V = 6210.96 (18) Å3 | Irregular, colourless |
Z = 4 | 0.20 × 0.13 × 0.09 mm |
SuperNova, Dual, Cu at zero, Atlas diffractometer | 11386 independent reflections |
Radiation source: micro-focus sealed X-ray tube, SuperNova (Cu) X-ray Source | 8785 reflections with I > 2σ(I) |
Mirror monochromator | Rint = 0.032 |
Detector resolution: 10.4391 pixels mm-1 | θmax = 69.1°, θmin = 3.3° |
ω scans | h = −20→19 |
Absorption correction: multi-scan CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. | k = −18→22 |
Tmin = 0.881, Tmax = 1.000 | l = −23→23 |
35347 measured reflections |
Refinement on F2 | Primary atom site location: dual |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.083 | H-atom parameters constrained |
wR(F2) = 0.238 | w = 1/[σ2(Fo2) + (0.1311P)2 + 5.3256P] where P = (Fo2 + 2Fc2)/3 |
S = 1.07 | (Δ/σ)max = 0.001 |
11386 reflections | Δρmax = 0.28 e Å−3 |
825 parameters | Δρmin = −0.48 e Å−3 |
16 restraints |
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. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
O1 | 0.65476 (12) | 0.51210 (12) | 0.54786 (10) | 0.0373 (5) | |
H1 | 0.669486 | 0.499665 | 0.509937 | 0.056* | |
O2 | 0.65795 (14) | 0.43995 (14) | 0.66138 (11) | 0.0464 (6) | |
H2 | 0.655809 | 0.468925 | 0.628569 | 0.070* | |
O3 | 0.75265 (12) | 0.33247 (12) | 0.68784 (10) | 0.0346 (5) | |
H3 | 0.719926 | 0.365201 | 0.676979 | 0.052* | |
O4 | 0.86073 (13) | 0.41918 (13) | 0.65307 (11) | 0.0418 (5) | |
H4 | 0.832349 | 0.386044 | 0.667022 | 0.063* | |
O5 | 0.85077 (13) | 0.48704 (12) | 0.53793 (11) | 0.0392 (5) | |
H5 | 0.858085 | 0.469718 | 0.577184 | 0.059* | |
O6 | 0.73481 (12) | 0.46917 (11) | 0.44611 (10) | 0.0327 (4) | |
H6 | 0.776901 | 0.469711 | 0.471117 | 0.049* | |
C1 | 0.59497 (16) | 0.56227 (16) | 0.53865 (14) | 0.0310 (6) | |
C2 | 0.55812 (16) | 0.57361 (16) | 0.47414 (14) | 0.0309 (6) | |
C3 | 0.49772 (16) | 0.62434 (16) | 0.46745 (14) | 0.0318 (6) | |
H3A | 0.472241 | 0.632525 | 0.423703 | 0.038* | |
C4 | 0.47293 (16) | 0.66372 (16) | 0.52223 (15) | 0.0322 (6) | |
C5 | 0.51218 (17) | 0.65054 (16) | 0.58526 (15) | 0.0322 (6) | |
H5A | 0.496588 | 0.676561 | 0.623468 | 0.039* | |
C6 | 0.57357 (16) | 0.60064 (16) | 0.59478 (14) | 0.0318 (6) | |
C7 | 0.40838 (17) | 0.72117 (17) | 0.51159 (16) | 0.0362 (7) | |
C8 | 0.4423 (2) | 0.7883 (2) | 0.4791 (3) | 0.0800 (17) | |
H8A | 0.484249 | 0.808791 | 0.509980 | 0.120* | |
H8B | 0.400602 | 0.824272 | 0.470283 | 0.120* | |
H8C | 0.463923 | 0.774806 | 0.436280 | 0.120* | |
C9 | 0.33931 (19) | 0.6931 (2) | 0.46525 (17) | 0.0458 (8) | |
H9A | 0.357674 | 0.680606 | 0.420901 | 0.069* | |
H9B | 0.298742 | 0.730597 | 0.459542 | 0.069* | |
H9C | 0.317204 | 0.650030 | 0.485583 | 0.069* | |
C10 | 0.3748 (2) | 0.7435 (2) | 0.57799 (19) | 0.0600 (11) | |
H10A | 0.352244 | 0.701135 | 0.599086 | 0.090* | |
H10B | 0.333781 | 0.780026 | 0.568709 | 0.090* | |
H10C | 0.416993 | 0.763685 | 0.608808 | 0.090* | |
C11 | 0.61685 (17) | 0.59123 (17) | 0.66445 (15) | 0.0341 (6) | |
H11A | 0.672385 | 0.578933 | 0.658133 | 0.041* | |
H11B | 0.616661 | 0.638175 | 0.688493 | 0.041* | |
C12 | 0.58366 (17) | 0.53405 (16) | 0.70950 (14) | 0.0328 (6) | |
C13 | 0.53006 (19) | 0.55320 (17) | 0.75611 (16) | 0.0392 (7) | |
H13 | 0.513584 | 0.602185 | 0.757786 | 0.047* | |
C14 | 0.4995 (2) | 0.50416 (19) | 0.80027 (18) | 0.0461 (8) | |
C15 | 0.52591 (18) | 0.43251 (17) | 0.79747 (16) | 0.0371 (7) | |
H15 | 0.506954 | 0.398014 | 0.827907 | 0.045* | |
C16 | 0.57897 (16) | 0.41044 (16) | 0.75150 (14) | 0.0322 (6) | |
C17 | 0.60687 (17) | 0.46178 (17) | 0.70755 (14) | 0.0333 (6) | |
C18 | 0.4381 (3) | 0.5263 (2) | 0.8493 (3) | 0.0799 (16) | |
C22 | 0.60558 (17) | 0.33155 (16) | 0.75082 (14) | 0.0323 (6) | |
H22A | 0.565490 | 0.301323 | 0.771069 | 0.039* | |
H22B | 0.608341 | 0.315957 | 0.703139 | 0.039* | |
C23 | 0.68521 (17) | 0.31809 (15) | 0.78919 (14) | 0.0312 (6) | |
C24 | 0.75576 (17) | 0.32160 (15) | 0.75738 (14) | 0.0310 (6) | |
C25 | 0.82860 (17) | 0.31101 (15) | 0.79317 (14) | 0.0313 (6) | |
C26 | 0.82939 (16) | 0.29535 (15) | 0.86233 (14) | 0.0303 (6) | |
H26 | 0.878556 | 0.287944 | 0.887331 | 0.036* | |
C27 | 0.76032 (17) | 0.29018 (15) | 0.89609 (14) | 0.0307 (6) | |
C28 | 0.68923 (17) | 0.30165 (15) | 0.85798 (14) | 0.0310 (6) | |
H28 | 0.641616 | 0.298093 | 0.879909 | 0.037* | |
C29 | 0.76017 (16) | 0.27083 (17) | 0.97162 (14) | 0.0323 (6) | |
C30 | 0.7147 (2) | 0.3291 (2) | 1.00772 (16) | 0.0457 (8) | |
H30A | 0.741605 | 0.375660 | 1.004641 | 0.068* | |
H30B | 0.712157 | 0.315900 | 1.055538 | 0.068* | |
H30C | 0.661189 | 0.332947 | 0.986046 | 0.068* | |
C31 | 0.84337 (18) | 0.26581 (18) | 1.00620 (14) | 0.0357 (7) | |
H31A | 0.872235 | 0.226954 | 0.985243 | 0.054* | |
H31B | 0.840362 | 0.255459 | 1.054568 | 0.054* | |
H31C | 0.870815 | 0.311793 | 1.000930 | 0.054* | |
C32 | 0.7200 (2) | 0.19742 (19) | 0.97877 (16) | 0.0439 (8) | |
H32A | 0.665975 | 0.199813 | 0.957995 | 0.066* | |
H32B | 0.718961 | 0.185272 | 1.026967 | 0.066* | |
H32C | 0.749279 | 0.160218 | 0.955925 | 0.066* | |
C33 | 0.90565 (17) | 0.31628 (16) | 0.75839 (14) | 0.0327 (6) | |
H33A | 0.945356 | 0.284856 | 0.782834 | 0.039* | |
H33B | 0.896724 | 0.297596 | 0.711504 | 0.039* | |
C34 | 0.93873 (16) | 0.39273 (16) | 0.75561 (14) | 0.0324 (6) | |
C35 | 0.99460 (17) | 0.41657 (17) | 0.80581 (15) | 0.0345 (6) | |
H35 | 1.012878 | 0.383741 | 0.840452 | 0.041* | |
C36 | 1.02469 (18) | 0.48665 (18) | 0.80720 (16) | 0.0377 (7) | |
C37 | 0.99488 (18) | 0.53400 (17) | 0.75691 (15) | 0.0362 (7) | |
H37 | 1.013425 | 0.582444 | 0.757511 | 0.043* | |
C38 | 0.93894 (17) | 0.51302 (17) | 0.70581 (14) | 0.0327 (6) | |
C39 | 0.91324 (17) | 0.44147 (18) | 0.70492 (14) | 0.0339 (6) | |
C40 | 1.0851 (2) | 0.51180 (19) | 0.86375 (19) | 0.0495 (9) | |
C41 | 1.0547 (6) | 0.5744 (5) | 0.8971 (4) | 0.068 (3) | 0.490 (7) |
H41A | 1.046122 | 0.613816 | 0.864220 | 0.102* | 0.490 (7) |
H41B | 1.092641 | 0.589904 | 0.933982 | 0.102* | 0.490 (7) |
H41C | 1.004697 | 0.561978 | 0.915723 | 0.102* | 0.490 (7) |
C42 | 1.1139 (6) | 0.4512 (5) | 0.9104 (4) | 0.054 (2) | 0.490 (7) |
H42A | 1.069547 | 0.431346 | 0.933181 | 0.081* | 0.490 (7) |
H42B | 1.153606 | 0.469900 | 0.944367 | 0.081* | 0.490 (7) |
H42C | 1.137207 | 0.413156 | 0.883834 | 0.081* | 0.490 (7) |
C43 | 1.1618 (4) | 0.5358 (5) | 0.8233 (4) | 0.059 (2) | 0.490 (7) |
H43A | 1.182830 | 0.493470 | 0.800970 | 0.088* | 0.490 (7) |
H43B | 1.202472 | 0.555859 | 0.855731 | 0.088* | 0.490 (7) |
H43C | 1.145981 | 0.572444 | 0.789175 | 0.088* | 0.490 (7) |
C44 | 0.90059 (17) | 0.56914 (17) | 0.65740 (15) | 0.0353 (6) | |
H44A | 0.844247 | 0.556212 | 0.649612 | 0.042* | |
H44B | 0.902943 | 0.616168 | 0.681370 | 0.042* | |
C45 | 0.93207 (16) | 0.58111 (16) | 0.58813 (15) | 0.0326 (6) | |
C46 | 0.90219 (16) | 0.54344 (16) | 0.53070 (15) | 0.0316 (6) | |
C47 | 0.92086 (16) | 0.56286 (16) | 0.46585 (15) | 0.0319 (6) | |
C48 | 0.97384 (16) | 0.61945 (16) | 0.45943 (15) | 0.0318 (6) | |
H48 | 0.987441 | 0.632810 | 0.415388 | 0.038* | |
C49 | 1.00754 (16) | 0.65713 (17) | 0.51541 (15) | 0.0330 (6) | |
C50 | 0.98537 (17) | 0.63654 (16) | 0.57916 (15) | 0.0325 (6) | |
H50 | 1.007622 | 0.661429 | 0.618040 | 0.039* | |
C51 | 1.06584 (18) | 0.71974 (17) | 0.50940 (15) | 0.0357 (7) | |
C52 | 1.14522 (18) | 0.69911 (19) | 0.54609 (17) | 0.0433 (8) | |
H52A | 1.137684 | 0.687422 | 0.593541 | 0.065* | |
H52B | 1.181869 | 0.739769 | 0.544296 | 0.065* | |
H52C | 1.166797 | 0.656941 | 0.523882 | 0.065* | |
C53 | 1.0800 (2) | 0.7376 (2) | 0.43562 (17) | 0.0456 (8) | |
H53A | 1.103387 | 0.695714 | 0.414451 | 0.068* | |
H53B | 1.115837 | 0.778967 | 0.434471 | 0.068* | |
H53C | 1.029768 | 0.749671 | 0.410733 | 0.068* | |
C54 | 1.0346 (2) | 0.78819 (19) | 0.5424 (2) | 0.0475 (8) | |
H54A | 0.983098 | 0.800892 | 0.520137 | 0.071* | |
H54B | 1.071470 | 0.828150 | 0.537459 | 0.071* | |
H54C | 1.029216 | 0.779158 | 0.590726 | 0.071* | |
C55 | 0.88214 (17) | 0.52577 (16) | 0.40281 (15) | 0.0327 (6) | |
H55A | 0.916927 | 0.530780 | 0.365138 | 0.039* | |
H55B | 0.876596 | 0.473550 | 0.412320 | 0.039* | |
C56 | 0.80123 (17) | 0.55681 (16) | 0.38042 (14) | 0.0312 (6) | |
C57 | 0.79498 (17) | 0.61543 (16) | 0.33677 (14) | 0.0324 (6) | |
H57 | 0.841655 | 0.634443 | 0.320190 | 0.039* | |
C58 | 0.72281 (18) | 0.64801 (17) | 0.31592 (14) | 0.0337 (6) | |
C59 | 0.65553 (17) | 0.61915 (16) | 0.34182 (14) | 0.0322 (6) | |
H59 | 0.605846 | 0.640320 | 0.328940 | 0.039* | |
C60 | 0.65888 (17) | 0.56029 (16) | 0.38598 (13) | 0.0307 (6) | |
C61 | 0.73184 (17) | 0.52964 (16) | 0.40394 (14) | 0.0308 (6) | |
C62 | 0.71888 (18) | 0.71107 (17) | 0.26543 (15) | 0.0365 (7) | |
C66 | 0.58319 (17) | 0.53211 (16) | 0.41261 (14) | 0.0324 (6) | |
H66A | 0.590404 | 0.480573 | 0.425066 | 0.039* | |
H66B | 0.540493 | 0.534960 | 0.375877 | 0.039* | |
C41A | 1.0399 (5) | 0.5125 (5) | 0.9352 (4) | 0.062 (2) | 0.510 (7) |
H41D | 0.996176 | 0.546981 | 0.931131 | 0.093* | 0.510 (7) |
H41E | 1.077309 | 0.526852 | 0.972938 | 0.093* | 0.510 (7) |
H41F | 1.019630 | 0.464058 | 0.943847 | 0.093* | 0.510 (7) |
C42A | 1.1505 (5) | 0.4610 (5) | 0.8751 (6) | 0.064 (3) | 0.510 (7) |
H42D | 1.130316 | 0.414153 | 0.889141 | 0.095* | 0.510 (7) |
H42E | 1.188092 | 0.479738 | 0.910794 | 0.095* | 0.510 (7) |
H42F | 1.176805 | 0.455099 | 0.833049 | 0.095* | 0.510 (7) |
C43A | 1.1136 (5) | 0.5885 (4) | 0.8570 (4) | 0.058 (2) | 0.510 (7) |
H43D | 1.140145 | 0.593414 | 0.814946 | 0.087* | 0.510 (7) |
H43E | 1.150592 | 0.600344 | 0.895838 | 0.087* | 0.510 (7) |
H43F | 1.068636 | 0.621625 | 0.855958 | 0.087* | 0.510 (7) |
C63A | 0.6332 (2) | 0.7380 (2) | 0.2488 (2) | 0.0454 (9) | 0.878 (4) |
H63A | 0.601092 | 0.698459 | 0.228659 | 0.068* | 0.878 (4) |
H63B | 0.633336 | 0.778339 | 0.216672 | 0.068* | 0.878 (4) |
H63C | 0.611133 | 0.754203 | 0.290627 | 0.068* | 0.878 (4) |
C64A | 0.7673 (2) | 0.7744 (2) | 0.2945 (2) | 0.0473 (9) | 0.878 (4) |
H64A | 0.744259 | 0.792415 | 0.335239 | 0.071* | 0.878 (4) |
H64B | 0.767486 | 0.813054 | 0.260672 | 0.071* | 0.878 (4) |
H64C | 0.821451 | 0.758408 | 0.306443 | 0.071* | 0.878 (4) |
C65A | 0.7513 (3) | 0.6865 (2) | 0.19876 (19) | 0.0484 (10) | 0.878 (4) |
H65A | 0.806448 | 0.671893 | 0.207442 | 0.073* | 0.878 (4) |
H65B | 0.747840 | 0.726478 | 0.166137 | 0.073* | 0.878 (4) |
H65C | 0.720391 | 0.645463 | 0.180156 | 0.073* | 0.878 (4) |
C63B | 0.6879 (18) | 0.6787 (16) | 0.1970 (10) | 0.0484 (10) | 0.122 (4) |
H63D | 0.726030 | 0.643716 | 0.181908 | 0.073* | 0.122 (4) |
H63E | 0.680188 | 0.717418 | 0.163315 | 0.073* | 0.122 (4) |
H63F | 0.637571 | 0.654375 | 0.202192 | 0.073* | 0.122 (4) |
C64B | 0.6760 (16) | 0.7758 (12) | 0.2909 (13) | 0.0454 (9) | 0.122 (4) |
H64D | 0.621873 | 0.762098 | 0.298818 | 0.068* | 0.122 (4) |
H64E | 0.675255 | 0.814472 | 0.257005 | 0.068* | 0.122 (4) |
H64F | 0.703024 | 0.792790 | 0.333467 | 0.068* | 0.122 (4) |
C65B | 0.8069 (11) | 0.7368 (16) | 0.2551 (15) | 0.0473 (9) | 0.122 (4) |
H65D | 0.831370 | 0.755154 | 0.298182 | 0.071* | 0.122 (4) |
H65E | 0.805775 | 0.775283 | 0.220911 | 0.071* | 0.122 (4) |
H65F | 0.837503 | 0.695857 | 0.239852 | 0.071* | 0.122 (4) |
O7 | 0.7628 (4) | 0.6040 (3) | 0.9179 (3) | 0.127 (2) | 0.862 (7) |
O8 | 0.7710 (3) | 0.5843 (2) | 0.8091 (3) | 0.0757 (14) | 0.862 (7) |
C70 | 0.7668 (7) | 0.5641 (4) | 0.8722 (6) | 0.110 (4) | 0.862 (7) |
C72 | 0.7692 (6) | 0.6589 (3) | 0.7956 (4) | 0.093 (2) | 0.862 (7) |
H72A | 0.768704 | 0.666848 | 0.746493 | 0.140* | 0.862 (7) |
H72B | 0.815836 | 0.681899 | 0.818216 | 0.140* | 0.862 (7) |
H72C | 0.721660 | 0.680048 | 0.812523 | 0.140* | 0.862 (7) |
C73 | 0.7794 (10) | 0.4825 (4) | 0.8751 (5) | 0.163 (6) | 0.862 (7) |
H73A | 0.826631 | 0.471587 | 0.904679 | 0.245* | 0.862 (7) |
H73B | 0.785955 | 0.464176 | 0.829345 | 0.245* | 0.862 (7) |
H73C | 0.733602 | 0.459357 | 0.893141 | 0.245* | 0.862 (7) |
O8A | 0.7801 (19) | 0.5558 (18) | 0.8737 (13) | 0.068 (7) | 0.138 (7) |
O7A | 0.7676 (12) | 0.5303 (13) | 0.7685 (9) | 0.068 (7) | 0.138 (7) |
C70A | 0.7849 (16) | 0.5732 (18) | 0.8105 (16) | 0.068 (7) | 0.138 (7) |
C73A | 0.8173 (19) | 0.6509 (14) | 0.8147 (13) | 0.054 (8) | 0.138 (7) |
H73D | 0.777796 | 0.683085 | 0.832119 | 0.080* | 0.138 (7) |
H73E | 0.829449 | 0.666943 | 0.769435 | 0.080* | 0.138 (7) |
H73F | 0.865276 | 0.652036 | 0.845327 | 0.080* | 0.138 (7) |
C72A | 0.7218 (15) | 0.4989 (14) | 0.8865 (16) | 0.051 (9) | 0.138 (7) |
H72D | 0.735776 | 0.476381 | 0.930649 | 0.077* | 0.138 (7) |
H72E | 0.721877 | 0.462200 | 0.850766 | 0.077* | 0.138 (7) |
H72F | 0.669337 | 0.520552 | 0.886544 | 0.077* | 0.138 (7) |
C21 | 0.4547 (8) | 0.5978 (6) | 0.8802 (5) | 0.073 (3) | 0.609 (7) |
H21A | 0.503486 | 0.595367 | 0.909768 | 0.109* | 0.609 (7) |
H21B | 0.411107 | 0.611948 | 0.906978 | 0.109* | 0.609 (7) |
H21C | 0.460678 | 0.633538 | 0.844345 | 0.109* | 0.609 (7) |
C20 | 0.4103 (5) | 0.4705 (4) | 0.8921 (5) | 0.065 (2) | 0.609 (7) |
H20A | 0.390547 | 0.429837 | 0.864022 | 0.098* | 0.609 (7) |
H20B | 0.367805 | 0.489688 | 0.917660 | 0.098* | 0.609 (7) |
H20C | 0.453648 | 0.454074 | 0.923770 | 0.098* | 0.609 (7) |
C19 | 0.3545 (4) | 0.5430 (4) | 0.7958 (4) | 0.065 (2) | 0.609 (7) |
H19A | 0.366386 | 0.579501 | 0.762147 | 0.097* | 0.609 (7) |
H19B | 0.312228 | 0.560687 | 0.822531 | 0.097* | 0.609 (7) |
H19C | 0.337563 | 0.498196 | 0.772577 | 0.097* | 0.609 (7) |
C21A | 0.4286 (14) | 0.6078 (9) | 0.8539 (10) | 0.073 (3) | 0.391 (7) |
H21D | 0.480461 | 0.630320 | 0.862630 | 0.109* | 0.391 (7) |
H21E | 0.395666 | 0.619526 | 0.890954 | 0.109* | 0.391 (7) |
H21F | 0.403610 | 0.626129 | 0.811012 | 0.109* | 0.391 (7) |
C19A | 0.3800 (6) | 0.4769 (7) | 0.8573 (7) | 0.058 (3) | 0.391 (7) |
H19D | 0.348689 | 0.470418 | 0.814036 | 0.088* | 0.391 (7) |
H19E | 0.345924 | 0.494195 | 0.891682 | 0.088* | 0.391 (7) |
H19F | 0.403554 | 0.430574 | 0.871812 | 0.088* | 0.391 (7) |
C20A | 0.4953 (6) | 0.5172 (6) | 0.9283 (4) | 0.055 (3) | 0.391 (7) |
H20D | 0.512265 | 0.466839 | 0.934393 | 0.083* | 0.391 (7) |
H20E | 0.463342 | 0.531095 | 0.965457 | 0.083* | 0.391 (7) |
H20F | 0.541579 | 0.548628 | 0.928492 | 0.083* | 0.391 (7) |
U11 | U22 | U33 | U12 | U13 | U23 | |
O1 | 0.0386 (11) | 0.0373 (12) | 0.0369 (11) | 0.0072 (9) | 0.0079 (9) | 0.0056 (9) |
O2 | 0.0555 (14) | 0.0517 (14) | 0.0332 (11) | 0.0185 (11) | 0.0115 (10) | 0.0116 (10) |
O3 | 0.0348 (10) | 0.0381 (12) | 0.0305 (10) | 0.0025 (9) | 0.0000 (8) | 0.0050 (9) |
O4 | 0.0432 (12) | 0.0454 (13) | 0.0359 (11) | −0.0147 (10) | −0.0027 (9) | 0.0073 (10) |
O5 | 0.0392 (11) | 0.0364 (12) | 0.0414 (11) | −0.0048 (9) | −0.0017 (9) | 0.0108 (9) |
O6 | 0.0336 (10) | 0.0289 (10) | 0.0355 (10) | 0.0003 (8) | 0.0014 (8) | 0.0048 (8) |
C1 | 0.0295 (13) | 0.0283 (15) | 0.0355 (14) | −0.0013 (11) | 0.0052 (11) | 0.0048 (12) |
C2 | 0.0301 (13) | 0.0274 (14) | 0.0356 (14) | −0.0053 (11) | 0.0054 (11) | 0.0025 (11) |
C3 | 0.0281 (13) | 0.0322 (15) | 0.0350 (14) | −0.0030 (11) | 0.0011 (11) | 0.0043 (12) |
C4 | 0.0286 (13) | 0.0279 (15) | 0.0402 (15) | −0.0045 (11) | 0.0037 (11) | 0.0007 (12) |
C5 | 0.0327 (14) | 0.0290 (15) | 0.0358 (14) | −0.0045 (12) | 0.0074 (11) | −0.0019 (12) |
C6 | 0.0323 (14) | 0.0290 (15) | 0.0345 (14) | −0.0043 (12) | 0.0043 (11) | 0.0040 (12) |
C7 | 0.0321 (15) | 0.0311 (16) | 0.0453 (16) | −0.0002 (12) | 0.0034 (12) | 0.0015 (13) |
C8 | 0.038 (2) | 0.042 (2) | 0.162 (5) | 0.0065 (17) | 0.021 (2) | 0.041 (3) |
C9 | 0.0374 (16) | 0.051 (2) | 0.0478 (18) | 0.0145 (15) | −0.0035 (14) | −0.0094 (16) |
C10 | 0.055 (2) | 0.072 (3) | 0.051 (2) | 0.031 (2) | −0.0113 (17) | −0.0203 (19) |
C11 | 0.0347 (15) | 0.0320 (16) | 0.0354 (15) | −0.0010 (12) | 0.0016 (12) | −0.0002 (12) |
C12 | 0.0333 (14) | 0.0333 (16) | 0.0311 (13) | −0.0014 (12) | −0.0022 (11) | 0.0022 (12) |
C13 | 0.0467 (17) | 0.0292 (16) | 0.0421 (16) | 0.0006 (13) | 0.0070 (13) | −0.0010 (13) |
C14 | 0.054 (2) | 0.0362 (18) | 0.0496 (18) | 0.0002 (15) | 0.0159 (15) | −0.0008 (15) |
C15 | 0.0372 (15) | 0.0342 (16) | 0.0405 (15) | −0.0018 (13) | 0.0067 (12) | 0.0045 (13) |
C16 | 0.0314 (14) | 0.0330 (16) | 0.0312 (13) | −0.0015 (12) | −0.0045 (11) | 0.0002 (12) |
C17 | 0.0327 (14) | 0.0370 (16) | 0.0298 (13) | 0.0042 (12) | −0.0006 (11) | 0.0011 (12) |
C18 | 0.110 (4) | 0.039 (2) | 0.101 (4) | 0.004 (2) | 0.075 (3) | −0.001 (2) |
C22 | 0.0328 (14) | 0.0334 (16) | 0.0304 (13) | −0.0019 (12) | 0.0009 (11) | 0.0004 (12) |
C23 | 0.0323 (14) | 0.0250 (14) | 0.0358 (14) | −0.0001 (11) | −0.0005 (11) | −0.0010 (11) |
C24 | 0.0370 (15) | 0.0257 (14) | 0.0302 (13) | −0.0011 (12) | 0.0012 (11) | 0.0015 (11) |
C25 | 0.0339 (14) | 0.0246 (14) | 0.0352 (14) | 0.0009 (11) | 0.0021 (11) | 0.0015 (11) |
C26 | 0.0309 (14) | 0.0256 (14) | 0.0339 (14) | −0.0006 (11) | −0.0008 (11) | −0.0009 (11) |
C27 | 0.0326 (14) | 0.0238 (14) | 0.0354 (14) | −0.0009 (11) | 0.0001 (11) | −0.0025 (11) |
C28 | 0.0315 (14) | 0.0277 (14) | 0.0340 (14) | −0.0029 (11) | 0.0034 (11) | −0.0007 (11) |
C29 | 0.0292 (14) | 0.0355 (16) | 0.0322 (14) | −0.0014 (12) | 0.0018 (11) | −0.0008 (12) |
C30 | 0.0406 (17) | 0.059 (2) | 0.0367 (16) | 0.0145 (16) | 0.0004 (13) | −0.0038 (15) |
C31 | 0.0371 (15) | 0.0398 (17) | 0.0299 (14) | 0.0015 (13) | 0.0004 (11) | 0.0019 (12) |
C32 | 0.0474 (18) | 0.0466 (19) | 0.0371 (16) | −0.0098 (15) | −0.0016 (13) | 0.0111 (14) |
C33 | 0.0339 (14) | 0.0321 (15) | 0.0317 (14) | 0.0005 (12) | 0.0004 (11) | 0.0038 (12) |
C34 | 0.0306 (14) | 0.0336 (16) | 0.0340 (14) | 0.0017 (12) | 0.0090 (11) | 0.0017 (12) |
C35 | 0.0311 (14) | 0.0369 (16) | 0.0355 (14) | 0.0040 (12) | 0.0017 (11) | 0.0044 (13) |
C36 | 0.0384 (16) | 0.0379 (17) | 0.0368 (15) | 0.0019 (13) | 0.0031 (12) | 0.0014 (13) |
C37 | 0.0361 (15) | 0.0338 (16) | 0.0387 (15) | 0.0011 (13) | 0.0029 (12) | −0.0001 (13) |
C38 | 0.0324 (14) | 0.0351 (16) | 0.0313 (14) | 0.0015 (12) | 0.0068 (11) | 0.0021 (12) |
C39 | 0.0301 (14) | 0.0422 (17) | 0.0299 (14) | −0.0002 (12) | 0.0050 (11) | 0.0006 (12) |
C40 | 0.054 (2) | 0.0380 (19) | 0.053 (2) | −0.0033 (15) | −0.0178 (16) | 0.0022 (15) |
C41 | 0.095 (7) | 0.049 (5) | 0.055 (5) | 0.008 (5) | −0.027 (5) | −0.017 (4) |
C42 | 0.068 (6) | 0.043 (4) | 0.048 (5) | −0.002 (4) | −0.017 (4) | −0.003 (4) |
C43 | 0.042 (4) | 0.059 (5) | 0.072 (5) | −0.010 (4) | −0.018 (4) | 0.005 (4) |
C44 | 0.0338 (14) | 0.0356 (16) | 0.0366 (15) | 0.0036 (12) | 0.0026 (12) | −0.0010 (13) |
C45 | 0.0300 (14) | 0.0315 (15) | 0.0364 (14) | 0.0070 (12) | 0.0019 (11) | 0.0056 (12) |
C46 | 0.0268 (13) | 0.0276 (15) | 0.0402 (15) | 0.0036 (11) | 0.0005 (11) | 0.0050 (12) |
C47 | 0.0280 (13) | 0.0303 (15) | 0.0373 (15) | 0.0060 (11) | 0.0020 (11) | −0.0004 (12) |
C48 | 0.0291 (13) | 0.0324 (15) | 0.0343 (14) | 0.0035 (12) | 0.0047 (11) | 0.0039 (12) |
C49 | 0.0285 (14) | 0.0329 (16) | 0.0376 (15) | 0.0043 (12) | 0.0015 (11) | 0.0009 (12) |
C50 | 0.0307 (14) | 0.0317 (15) | 0.0345 (14) | 0.0039 (12) | −0.0019 (11) | −0.0013 (12) |
C51 | 0.0358 (15) | 0.0337 (16) | 0.0377 (15) | −0.0006 (13) | 0.0048 (12) | −0.0012 (13) |
C52 | 0.0341 (16) | 0.0454 (19) | 0.0505 (18) | −0.0065 (14) | 0.0045 (13) | −0.0016 (15) |
C53 | 0.0510 (19) | 0.0423 (19) | 0.0438 (17) | −0.0121 (15) | 0.0067 (14) | 0.0013 (15) |
C54 | 0.0464 (18) | 0.0364 (18) | 0.061 (2) | −0.0017 (15) | 0.0132 (16) | −0.0006 (16) |
C55 | 0.0327 (14) | 0.0304 (15) | 0.0355 (14) | 0.0007 (12) | 0.0054 (11) | −0.0008 (12) |
C56 | 0.0330 (14) | 0.0331 (15) | 0.0275 (13) | −0.0011 (12) | 0.0027 (11) | −0.0070 (11) |
C57 | 0.0368 (15) | 0.0319 (15) | 0.0291 (13) | −0.0058 (12) | 0.0066 (11) | −0.0046 (12) |
C58 | 0.0431 (16) | 0.0334 (16) | 0.0247 (13) | −0.0027 (13) | 0.0023 (11) | −0.0040 (12) |
C59 | 0.0358 (15) | 0.0311 (15) | 0.0294 (13) | 0.0027 (12) | 0.0012 (11) | −0.0032 (12) |
C60 | 0.0351 (14) | 0.0302 (15) | 0.0264 (13) | −0.0011 (12) | −0.0002 (11) | −0.0032 (11) |
C61 | 0.0375 (15) | 0.0282 (14) | 0.0268 (13) | −0.0008 (12) | 0.0028 (11) | −0.0023 (11) |
C62 | 0.0401 (16) | 0.0371 (17) | 0.0322 (14) | −0.0015 (13) | 0.0014 (12) | 0.0027 (13) |
C66 | 0.0336 (14) | 0.0304 (15) | 0.0329 (14) | 0.0000 (12) | 0.0005 (11) | 0.0011 (12) |
C41A | 0.080 (6) | 0.066 (6) | 0.038 (4) | −0.011 (4) | −0.006 (3) | 0.000 (3) |
C42A | 0.048 (5) | 0.055 (5) | 0.084 (7) | −0.009 (4) | −0.022 (4) | 0.001 (5) |
C43A | 0.070 (5) | 0.051 (5) | 0.050 (4) | −0.013 (4) | −0.020 (4) | 0.001 (3) |
C63A | 0.048 (2) | 0.044 (2) | 0.044 (2) | −0.0002 (17) | 0.0023 (16) | 0.0158 (17) |
C64A | 0.053 (2) | 0.036 (2) | 0.052 (2) | −0.0046 (17) | −0.0037 (17) | 0.0093 (17) |
C65A | 0.057 (2) | 0.052 (2) | 0.0367 (18) | −0.001 (2) | 0.0071 (17) | 0.0126 (17) |
C63B | 0.057 (2) | 0.052 (2) | 0.0367 (18) | −0.001 (2) | 0.0071 (17) | 0.0126 (17) |
C64B | 0.048 (2) | 0.044 (2) | 0.044 (2) | −0.0002 (17) | 0.0023 (16) | 0.0158 (17) |
C65B | 0.053 (2) | 0.036 (2) | 0.052 (2) | −0.0046 (17) | −0.0037 (17) | 0.0093 (17) |
O7 | 0.220 (7) | 0.072 (3) | 0.087 (3) | −0.036 (4) | −0.003 (4) | −0.012 (3) |
O8 | 0.095 (3) | 0.0346 (19) | 0.094 (3) | −0.0001 (19) | −0.015 (2) | −0.001 (2) |
C70 | 0.171 (11) | 0.041 (4) | 0.108 (6) | −0.038 (5) | −0.055 (6) | 0.013 (4) |
C72 | 0.131 (7) | 0.050 (3) | 0.094 (5) | −0.010 (4) | −0.023 (5) | 0.001 (3) |
C73 | 0.34 (2) | 0.038 (4) | 0.106 (6) | 0.003 (7) | 0.007 (9) | 0.009 (4) |
O8A | 0.055 (9) | 0.105 (16) | 0.044 (8) | 0.010 (9) | 0.021 (6) | −0.013 (8) |
O7A | 0.055 (9) | 0.105 (16) | 0.044 (8) | 0.010 (9) | 0.021 (6) | −0.013 (8) |
C70A | 0.055 (9) | 0.105 (16) | 0.044 (8) | 0.010 (9) | 0.021 (6) | −0.013 (8) |
C73A | 0.057 (17) | 0.062 (19) | 0.040 (13) | −0.019 (14) | −0.015 (12) | 0.030 (13) |
C72A | 0.055 (15) | 0.013 (12) | 0.08 (2) | −0.007 (10) | −0.033 (15) | 0.012 (12) |
C21 | 0.097 (10) | 0.053 (4) | 0.075 (8) | 0.006 (5) | 0.051 (6) | −0.009 (5) |
C20 | 0.062 (5) | 0.058 (4) | 0.080 (6) | 0.011 (4) | 0.035 (4) | 0.000 (4) |
C19 | 0.053 (4) | 0.066 (5) | 0.079 (5) | 0.019 (3) | 0.025 (3) | 0.011 (4) |
C21A | 0.097 (10) | 0.053 (4) | 0.075 (8) | 0.006 (5) | 0.051 (6) | −0.009 (5) |
C19A | 0.032 (5) | 0.078 (8) | 0.067 (7) | 0.009 (5) | 0.018 (5) | −0.003 (6) |
C20A | 0.057 (6) | 0.070 (7) | 0.040 (5) | 0.001 (5) | 0.014 (4) | −0.004 (4) |
O1—H1 | 0.8400 | C44—C45 | 1.523 (4) |
O1—C1 | 1.380 (4) | C45—C46 | 1.395 (4) |
O2—H2 | 0.8400 | C45—C50 | 1.390 (4) |
O2—C17 | 1.368 (4) | C46—C47 | 1.390 (4) |
O3—H3 | 0.8400 | C47—C48 | 1.394 (4) |
O3—C24 | 1.386 (3) | C47—C55 | 1.528 (4) |
O4—H4 | 0.8400 | C48—H48 | 0.9500 |
O4—C39 | 1.372 (4) | C48—C49 | 1.395 (4) |
O5—H5 | 0.8400 | C49—C50 | 1.395 (4) |
O5—C46 | 1.377 (4) | C49—C51 | 1.536 (4) |
O6—H6 | 0.8400 | C50—H50 | 0.9500 |
O6—C61 | 1.394 (3) | C51—C52 | 1.534 (4) |
C1—C2 | 1.394 (4) | C51—C53 | 1.532 (4) |
C1—C6 | 1.388 (4) | C51—C54 | 1.538 (5) |
C2—C3 | 1.392 (4) | C52—H52A | 0.9800 |
C2—C66 | 1.526 (4) | C52—H52B | 0.9800 |
C3—H3A | 0.9500 | C52—H52C | 0.9800 |
C3—C4 | 1.396 (4) | C53—H53A | 0.9800 |
C4—C5 | 1.391 (4) | C53—H53B | 0.9800 |
C4—C7 | 1.533 (4) | C53—H53C | 0.9800 |
C5—H5A | 0.9500 | C54—H54A | 0.9800 |
C5—C6 | 1.397 (4) | C54—H54B | 0.9800 |
C6—C11 | 1.522 (4) | C54—H54C | 0.9800 |
C7—C8 | 1.531 (5) | C55—H55A | 0.9900 |
C7—C9 | 1.527 (4) | C55—H55B | 0.9900 |
C7—C10 | 1.527 (5) | C55—C56 | 1.528 (4) |
C8—H8A | 0.9800 | C56—C57 | 1.385 (4) |
C8—H8B | 0.9800 | C56—C61 | 1.396 (4) |
C8—H8C | 0.9800 | C57—H57 | 0.9500 |
C9—H9A | 0.9800 | C57—C58 | 1.403 (4) |
C9—H9B | 0.9800 | C58—C59 | 1.396 (4) |
C9—H9C | 0.9800 | C58—C62 | 1.533 (4) |
C10—H10A | 0.9800 | C59—H59 | 0.9500 |
C10—H10B | 0.9800 | C59—C60 | 1.394 (4) |
C10—H10C | 0.9800 | C60—C61 | 1.388 (4) |
C11—H11A | 0.9900 | C60—C66 | 1.521 (4) |
C11—H11B | 0.9900 | C62—C63A | 1.554 (5) |
C11—C12 | 1.519 (4) | C62—C64A | 1.521 (5) |
C12—C13 | 1.391 (4) | C62—C65A | 1.535 (5) |
C12—C17 | 1.395 (4) | C62—C63B | 1.536 (17) |
C13—H13 | 0.9500 | C62—C64B | 1.508 (17) |
C13—C14 | 1.387 (5) | C62—C65B | 1.602 (17) |
C14—C15 | 1.402 (5) | C66—H66A | 0.9900 |
C14—C18 | 1.534 (5) | C66—H66B | 0.9900 |
C15—H15 | 0.9500 | C41A—H41D | 0.9800 |
C15—C16 | 1.390 (4) | C41A—H41E | 0.9800 |
C16—C17 | 1.394 (4) | C41A—H41F | 0.9800 |
C16—C22 | 1.528 (4) | C42A—H42D | 0.9800 |
C18—C21 | 1.475 (12) | C42A—H42E | 0.9800 |
C18—C20 | 1.436 (8) | C42A—H42F | 0.9800 |
C18—C19 | 1.738 (9) | C43A—H43D | 0.9800 |
C18—C21A | 1.521 (16) | C43A—H43E | 0.9800 |
C18—C19A | 1.366 (11) | C43A—H43F | 0.9800 |
C18—C20A | 1.785 (11) | C63A—H63A | 0.9800 |
C22—H22A | 0.9900 | C63A—H63B | 0.9800 |
C22—H22B | 0.9900 | C63A—H63C | 0.9800 |
C22—C23 | 1.524 (4) | C64A—H64A | 0.9800 |
C23—C24 | 1.399 (4) | C64A—H64B | 0.9800 |
C23—C28 | 1.390 (4) | C64A—H64C | 0.9800 |
C24—C25 | 1.396 (4) | C65A—H65A | 0.9800 |
C25—C26 | 1.396 (4) | C65A—H65B | 0.9800 |
C25—C33 | 1.530 (4) | C65A—H65C | 0.9800 |
C26—H26 | 0.9500 | C63B—H63D | 0.9800 |
C26—C27 | 1.399 (4) | C63B—H63E | 0.9800 |
C27—C28 | 1.394 (4) | C63B—H63F | 0.9800 |
C27—C29 | 1.535 (4) | C64B—H64D | 0.9800 |
C28—H28 | 0.9500 | C64B—H64E | 0.9800 |
C29—C30 | 1.534 (4) | C64B—H64F | 0.9800 |
C29—C31 | 1.530 (4) | C65B—H65D | 0.9800 |
C29—C32 | 1.532 (4) | C65B—H65E | 0.9800 |
C30—H30A | 0.9800 | C65B—H65F | 0.9800 |
C30—H30B | 0.9800 | O7—C70 | 1.172 (12) |
C30—H30C | 0.9800 | O8—C70 | 1.309 (10) |
C31—H31A | 0.9800 | O8—C72 | 1.407 (7) |
C31—H31B | 0.9800 | C70—C73 | 1.525 (11) |
C31—H31C | 0.9800 | C72—H72A | 0.9800 |
C32—H32A | 0.9800 | C72—H72B | 0.9800 |
C32—H32B | 0.9800 | C72—H72C | 0.9800 |
C32—H32C | 0.9800 | C73—H73A | 0.9800 |
C33—H33A | 0.9900 | C73—H73B | 0.9800 |
C33—H33B | 0.9900 | C73—H73C | 0.9800 |
C33—C34 | 1.525 (4) | O8A—C70A | 1.30 (3) |
C34—C35 | 1.394 (4) | O8A—C72A | 1.48 (3) |
C34—C39 | 1.393 (4) | O7A—C70A | 1.17 (3) |
C35—H35 | 0.9500 | C70A—C73A | 1.54 (3) |
C35—C36 | 1.394 (4) | C73A—H73D | 0.9800 |
C36—C37 | 1.392 (4) | C73A—H73E | 0.9800 |
C36—C40 | 1.534 (4) | C73A—H73F | 0.9800 |
C37—H37 | 0.9500 | C72A—H72D | 0.9800 |
C37—C38 | 1.391 (4) | C72A—H72E | 0.9800 |
C38—C39 | 1.394 (4) | C72A—H72F | 0.9800 |
C38—C44 | 1.525 (4) | C21—H21A | 0.9800 |
C40—C41 | 1.448 (9) | C21—H21B | 0.9800 |
C40—C42 | 1.509 (9) | C21—H21C | 0.9800 |
C40—C43 | 1.643 (9) | C20—H20A | 0.9800 |
C40—C41A | 1.658 (9) | C20—H20B | 0.9800 |
C40—C42A | 1.461 (9) | C20—H20C | 0.9800 |
C40—C43A | 1.509 (8) | C19—H19A | 0.9800 |
C41—H41A | 0.9800 | C19—H19B | 0.9800 |
C41—H41B | 0.9800 | C19—H19C | 0.9800 |
C41—H41C | 0.9800 | C21A—H21D | 0.9800 |
C42—H42A | 0.9800 | C21A—H21E | 0.9800 |
C42—H42B | 0.9800 | C21A—H21F | 0.9800 |
C42—H42C | 0.9800 | C19A—H19D | 0.9800 |
C43—H43A | 0.9800 | C19A—H19E | 0.9800 |
C43—H43B | 0.9800 | C19A—H19F | 0.9800 |
C43—H43C | 0.9800 | C20A—H20D | 0.9800 |
C44—H44A | 0.9900 | C20A—H20E | 0.9800 |
C44—H44B | 0.9900 | C20A—H20F | 0.9800 |
C1—O1—H1 | 109.5 | C46—C47—C55 | 121.4 (3) |
C17—O2—H2 | 109.5 | C48—C47—C55 | 120.4 (3) |
C24—O3—H3 | 109.5 | C47—C48—H48 | 118.9 |
C39—O4—H4 | 109.5 | C47—C48—C49 | 122.3 (3) |
C46—O5—H5 | 109.5 | C49—C48—H48 | 118.9 |
C61—O6—H6 | 109.5 | C48—C49—C50 | 117.2 (3) |
O1—C1—C2 | 119.9 (3) | C48—C49—C51 | 123.1 (3) |
O1—C1—C6 | 118.3 (3) | C50—C49—C51 | 119.7 (3) |
C6—C1—C2 | 121.8 (3) | C45—C50—C49 | 122.7 (3) |
C1—C2—C66 | 121.3 (3) | C45—C50—H50 | 118.6 |
C3—C2—C1 | 117.9 (3) | C49—C50—H50 | 118.6 |
C3—C2—C66 | 120.8 (3) | C49—C51—C54 | 110.0 (3) |
C2—C3—H3A | 118.6 | C52—C51—C49 | 109.1 (3) |
C2—C3—C4 | 122.9 (3) | C52—C51—C54 | 109.0 (3) |
C4—C3—H3A | 118.6 | C53—C51—C49 | 112.7 (3) |
C3—C4—C7 | 120.7 (3) | C53—C51—C52 | 107.9 (3) |
C5—C4—C3 | 116.7 (3) | C53—C51—C54 | 108.1 (3) |
C5—C4—C7 | 122.5 (3) | C51—C52—H52A | 109.5 |
C4—C5—H5A | 118.6 | C51—C52—H52B | 109.5 |
C4—C5—C6 | 122.8 (3) | C51—C52—H52C | 109.5 |
C6—C5—H5A | 118.6 | H52A—C52—H52B | 109.5 |
C1—C6—C5 | 118.0 (3) | H52A—C52—H52C | 109.5 |
C1—C6—C11 | 121.7 (3) | H52B—C52—H52C | 109.5 |
C5—C6—C11 | 120.3 (3) | C51—C53—H53A | 109.5 |
C8—C7—C4 | 109.3 (3) | C51—C53—H53B | 109.5 |
C9—C7—C4 | 111.0 (3) | C51—C53—H53C | 109.5 |
C9—C7—C8 | 108.8 (3) | H53A—C53—H53B | 109.5 |
C10—C7—C4 | 112.4 (3) | H53A—C53—H53C | 109.5 |
C10—C7—C8 | 108.6 (4) | H53B—C53—H53C | 109.5 |
C10—C7—C9 | 106.6 (3) | C51—C54—H54A | 109.5 |
C7—C8—H8A | 109.5 | C51—C54—H54B | 109.5 |
C7—C8—H8B | 109.5 | C51—C54—H54C | 109.5 |
C7—C8—H8C | 109.5 | H54A—C54—H54B | 109.5 |
H8A—C8—H8B | 109.5 | H54A—C54—H54C | 109.5 |
H8A—C8—H8C | 109.5 | H54B—C54—H54C | 109.5 |
H8B—C8—H8C | 109.5 | C47—C55—H55A | 109.0 |
C7—C9—H9A | 109.5 | C47—C55—H55B | 109.0 |
C7—C9—H9B | 109.5 | H55A—C55—H55B | 107.8 |
C7—C9—H9C | 109.5 | C56—C55—C47 | 113.1 (2) |
H9A—C9—H9B | 109.5 | C56—C55—H55A | 109.0 |
H9A—C9—H9C | 109.5 | C56—C55—H55B | 109.0 |
H9B—C9—H9C | 109.5 | C57—C56—C55 | 120.0 (3) |
C7—C10—H10A | 109.5 | C57—C56—C61 | 117.5 (3) |
C7—C10—H10B | 109.5 | C61—C56—C55 | 122.4 (3) |
C7—C10—H10C | 109.5 | C56—C57—H57 | 118.5 |
H10A—C10—H10B | 109.5 | C56—C57—C58 | 123.0 (3) |
H10A—C10—H10C | 109.5 | C58—C57—H57 | 118.5 |
H10B—C10—H10C | 109.5 | C57—C58—C62 | 120.8 (3) |
C6—C11—H11A | 108.4 | C59—C58—C57 | 117.0 (3) |
C6—C11—H11B | 108.4 | C59—C58—C62 | 122.2 (3) |
H11A—C11—H11B | 107.4 | C58—C59—H59 | 118.9 |
C12—C11—C6 | 115.7 (2) | C60—C59—C58 | 122.1 (3) |
C12—C11—H11A | 108.4 | C60—C59—H59 | 118.9 |
C12—C11—H11B | 108.4 | C59—C60—C66 | 119.2 (3) |
C13—C12—C11 | 120.2 (3) | C61—C60—C59 | 118.2 (3) |
C13—C12—C17 | 117.6 (3) | C61—C60—C66 | 122.5 (3) |
C17—C12—C11 | 122.2 (3) | O6—C61—C56 | 119.6 (3) |
C12—C13—H13 | 118.5 | C60—C61—O6 | 118.2 (3) |
C14—C13—C12 | 123.1 (3) | C60—C61—C56 | 122.2 (3) |
C14—C13—H13 | 118.5 | C58—C62—C63A | 112.1 (3) |
C13—C14—C15 | 117.2 (3) | C58—C62—C65A | 109.4 (3) |
C13—C14—C18 | 121.9 (3) | C58—C62—C63B | 105.8 (11) |
C15—C14—C18 | 120.9 (3) | C58—C62—C65B | 108.3 (10) |
C14—C15—H15 | 119.0 | C64A—C62—C58 | 110.1 (3) |
C16—C15—C14 | 122.0 (3) | C64A—C62—C63A | 107.9 (3) |
C16—C15—H15 | 119.0 | C64A—C62—C65A | 109.4 (3) |
C15—C16—C17 | 118.4 (3) | C65A—C62—C63A | 107.8 (3) |
C15—C16—C22 | 119.6 (3) | C63B—C62—C65B | 105.5 (16) |
C17—C16—C22 | 122.0 (3) | C64B—C62—C58 | 112.7 (10) |
O2—C17—C12 | 119.8 (3) | C64B—C62—C63B | 117.4 (16) |
O2—C17—C16 | 118.5 (3) | C64B—C62—C65B | 106.7 (16) |
C16—C17—C12 | 121.7 (3) | C2—C66—H66A | 108.9 |
C14—C18—C19 | 103.3 (4) | C2—C66—H66B | 108.9 |
C14—C18—C20A | 100.1 (5) | C60—C66—C2 | 113.5 (2) |
C21—C18—C14 | 112.4 (6) | C60—C66—H66A | 108.9 |
C21—C18—C19 | 102.4 (6) | C60—C66—H66B | 108.9 |
C20—C18—C14 | 116.8 (4) | H66A—C66—H66B | 107.7 |
C20—C18—C21 | 117.5 (7) | C40—C41A—H41D | 109.5 |
C20—C18—C19 | 101.2 (6) | C40—C41A—H41E | 109.5 |
C21A—C18—C14 | 112.5 (9) | C40—C41A—H41F | 109.5 |
C21A—C18—C20A | 95.5 (9) | H41D—C41A—H41E | 109.5 |
C19A—C18—C14 | 115.4 (6) | H41D—C41A—H41F | 109.5 |
C19A—C18—C21A | 125.1 (11) | H41E—C41A—H41F | 109.5 |
C19A—C18—C20A | 100.9 (8) | C40—C42A—H42D | 109.5 |
C16—C22—H22A | 108.8 | C40—C42A—H42E | 109.5 |
C16—C22—H22B | 108.8 | C40—C42A—H42F | 109.5 |
H22A—C22—H22B | 107.7 | H42D—C42A—H42E | 109.5 |
C23—C22—C16 | 113.9 (2) | H42D—C42A—H42F | 109.5 |
C23—C22—H22A | 108.8 | H42E—C42A—H42F | 109.5 |
C23—C22—H22B | 108.8 | C40—C43A—H43D | 109.5 |
C24—C23—C22 | 122.1 (3) | C40—C43A—H43E | 109.5 |
C28—C23—C22 | 119.9 (3) | C40—C43A—H43F | 109.5 |
C28—C23—C24 | 117.9 (3) | H43D—C43A—H43E | 109.5 |
O3—C24—C23 | 118.8 (2) | H43D—C43A—H43F | 109.5 |
O3—C24—C25 | 119.3 (3) | H43E—C43A—H43F | 109.5 |
C25—C24—C23 | 121.8 (3) | C62—C63A—H63A | 109.5 |
C24—C25—C26 | 117.9 (3) | C62—C63A—H63B | 109.5 |
C24—C25—C33 | 121.6 (3) | C62—C63A—H63C | 109.5 |
C26—C25—C33 | 120.5 (2) | H63A—C63A—H63B | 109.5 |
C25—C26—H26 | 118.9 | H63A—C63A—H63C | 109.5 |
C25—C26—C27 | 122.3 (3) | H63B—C63A—H63C | 109.5 |
C27—C26—H26 | 118.9 | C62—C64A—H64A | 109.5 |
C26—C27—C29 | 122.8 (2) | C62—C64A—H64B | 109.5 |
C28—C27—C26 | 117.4 (3) | C62—C64A—H64C | 109.5 |
C28—C27—C29 | 119.8 (3) | H64A—C64A—H64B | 109.5 |
C23—C28—C27 | 122.6 (3) | H64A—C64A—H64C | 109.5 |
C23—C28—H28 | 118.7 | H64B—C64A—H64C | 109.5 |
C27—C28—H28 | 118.7 | C62—C65A—H65A | 109.5 |
C30—C29—C27 | 109.0 (2) | C62—C65A—H65B | 109.5 |
C31—C29—C27 | 112.3 (2) | C62—C65A—H65C | 109.5 |
C31—C29—C30 | 108.6 (2) | H65A—C65A—H65B | 109.5 |
C31—C29—C32 | 108.1 (3) | H65A—C65A—H65C | 109.5 |
C32—C29—C27 | 109.2 (2) | H65B—C65A—H65C | 109.5 |
C32—C29—C30 | 109.6 (3) | C62—C63B—H63D | 109.5 |
C29—C30—H30A | 109.5 | C62—C63B—H63E | 109.5 |
C29—C30—H30B | 109.5 | C62—C63B—H63F | 109.5 |
C29—C30—H30C | 109.5 | H63D—C63B—H63E | 109.5 |
H30A—C30—H30B | 109.5 | H63D—C63B—H63F | 109.5 |
H30A—C30—H30C | 109.5 | H63E—C63B—H63F | 109.5 |
H30B—C30—H30C | 109.5 | C62—C64B—H64D | 109.5 |
C29—C31—H31A | 109.5 | C62—C64B—H64E | 109.5 |
C29—C31—H31B | 109.5 | C62—C64B—H64F | 109.5 |
C29—C31—H31C | 109.5 | H64D—C64B—H64E | 109.5 |
H31A—C31—H31B | 109.5 | H64D—C64B—H64F | 109.5 |
H31A—C31—H31C | 109.5 | H64E—C64B—H64F | 109.5 |
H31B—C31—H31C | 109.5 | C62—C65B—H65D | 109.5 |
C29—C32—H32A | 109.5 | C62—C65B—H65E | 109.5 |
C29—C32—H32B | 109.5 | C62—C65B—H65F | 109.5 |
C29—C32—H32C | 109.5 | H65D—C65B—H65E | 109.5 |
H32A—C32—H32B | 109.5 | H65D—C65B—H65F | 109.5 |
H32A—C32—H32C | 109.5 | H65E—C65B—H65F | 109.5 |
H32B—C32—H32C | 109.5 | C70—O8—C72 | 117.3 (6) |
C25—C33—H33A | 108.7 | O7—C70—O8 | 124.5 (7) |
C25—C33—H33B | 108.7 | O7—C70—C73 | 127.6 (9) |
H33A—C33—H33B | 107.6 | O8—C70—C73 | 107.5 (8) |
C34—C33—C25 | 114.0 (2) | O8—C72—H72A | 109.5 |
C34—C33—H33A | 108.7 | O8—C72—H72B | 109.5 |
C34—C33—H33B | 108.7 | O8—C72—H72C | 109.5 |
C35—C34—C33 | 120.1 (3) | H72A—C72—H72B | 109.5 |
C39—C34—C33 | 122.0 (3) | H72A—C72—H72C | 109.5 |
C39—C34—C35 | 117.8 (3) | H72B—C72—H72C | 109.5 |
C34—C35—H35 | 118.7 | C70—C73—H73A | 109.5 |
C36—C35—C34 | 122.6 (3) | C70—C73—H73B | 109.5 |
C36—C35—H35 | 118.7 | C70—C73—H73C | 109.5 |
C35—C36—C40 | 121.5 (3) | H73A—C73—H73B | 109.5 |
C37—C36—C35 | 117.2 (3) | H73A—C73—H73C | 109.5 |
C37—C36—C40 | 121.2 (3) | H73B—C73—H73C | 109.5 |
C36—C37—H37 | 118.8 | C70A—O8A—C72A | 116 (2) |
C38—C37—C36 | 122.4 (3) | O8A—C70A—C73A | 103 (2) |
C38—C37—H37 | 118.8 | O7A—C70A—O8A | 119 (3) |
C37—C38—C39 | 118.1 (3) | O7A—C70A—C73A | 138 (3) |
C37—C38—C44 | 120.2 (3) | C70A—C73A—H73D | 109.5 |
C39—C38—C44 | 121.3 (3) | C70A—C73A—H73E | 109.5 |
O4—C39—C34 | 119.5 (3) | C70A—C73A—H73F | 109.5 |
O4—C39—C38 | 118.8 (3) | H73D—C73A—H73E | 109.5 |
C34—C39—C38 | 121.7 (3) | H73D—C73A—H73F | 109.5 |
C36—C40—C43 | 104.1 (4) | H73E—C73A—H73F | 109.5 |
C36—C40—C41A | 107.1 (4) | O8A—C72A—H72D | 109.5 |
C41—C40—C36 | 109.3 (4) | O8A—C72A—H72E | 109.5 |
C41—C40—C42 | 115.3 (6) | O8A—C72A—H72F | 109.5 |
C41—C40—C43 | 109.3 (6) | H72D—C72A—H72E | 109.5 |
C42—C40—C36 | 112.9 (4) | H72D—C72A—H72F | 109.5 |
C42—C40—C43 | 105.3 (6) | H72E—C72A—H72F | 109.5 |
C42A—C40—C36 | 112.3 (4) | C18—C21—H21A | 109.5 |
C42A—C40—C41A | 105.7 (6) | C18—C21—H21B | 109.5 |
C42A—C40—C43A | 111.8 (6) | C18—C21—H21C | 109.5 |
C43A—C40—C36 | 115.1 (4) | H21A—C21—H21B | 109.5 |
C43A—C40—C41A | 103.9 (5) | H21A—C21—H21C | 109.5 |
C40—C41—H41A | 109.5 | H21B—C21—H21C | 109.5 |
C40—C41—H41B | 109.5 | C18—C20—H20A | 109.5 |
C40—C41—H41C | 109.5 | C18—C20—H20B | 109.5 |
H41A—C41—H41B | 109.5 | C18—C20—H20C | 109.5 |
H41A—C41—H41C | 109.5 | H20A—C20—H20B | 109.5 |
H41B—C41—H41C | 109.5 | H20A—C20—H20C | 109.5 |
C40—C42—H42A | 109.5 | H20B—C20—H20C | 109.5 |
C40—C42—H42B | 109.5 | C18—C19—H19A | 109.5 |
C40—C42—H42C | 109.5 | C18—C19—H19B | 109.5 |
H42A—C42—H42B | 109.5 | C18—C19—H19C | 109.5 |
H42A—C42—H42C | 109.5 | H19A—C19—H19B | 109.5 |
H42B—C42—H42C | 109.5 | H19A—C19—H19C | 109.5 |
C40—C43—H43A | 109.5 | H19B—C19—H19C | 109.5 |
C40—C43—H43B | 109.5 | C18—C21A—H21D | 109.5 |
C40—C43—H43C | 109.5 | C18—C21A—H21E | 109.5 |
H43A—C43—H43B | 109.5 | C18—C21A—H21F | 109.5 |
H43A—C43—H43C | 109.5 | H21D—C21A—H21E | 109.5 |
H43B—C43—H43C | 109.5 | H21D—C21A—H21F | 109.5 |
C38—C44—H44A | 107.3 | H21E—C21A—H21F | 109.5 |
C38—C44—H44B | 107.3 | C18—C19A—H19D | 109.5 |
H44A—C44—H44B | 106.9 | C18—C19A—H19E | 109.5 |
C45—C44—C38 | 120.0 (2) | C18—C19A—H19F | 109.5 |
C45—C44—H44A | 107.3 | H19D—C19A—H19E | 109.5 |
C45—C44—H44B | 107.3 | H19D—C19A—H19F | 109.5 |
C46—C45—C44 | 121.8 (3) | H19E—C19A—H19F | 109.5 |
C50—C45—C44 | 119.9 (3) | C18—C20A—H20D | 109.5 |
C50—C45—C46 | 117.8 (3) | C18—C20A—H20E | 109.5 |
O5—C46—C45 | 119.4 (3) | C18—C20A—H20F | 109.5 |
O5—C46—C47 | 118.9 (3) | H20D—C20A—H20E | 109.5 |
C47—C46—C45 | 121.7 (3) | H20D—C20A—H20F | 109.5 |
C46—C47—C48 | 118.2 (3) | H20E—C20A—H20F | 109.5 |
C66H84O6·C4H8O | F(000) = 2272 |
Mr = 1045.43 | Dx = 1.145 Mg m−3 |
Monoclinic, P21/n | Cu Kα radiation, λ = 1.54184 Å |
a = 17.1261 (4) Å | Cell parameters from 13375 reflections |
b = 17.8832 (4) Å | θ = 3.3–76.2° |
c = 19.8489 (5) Å | µ = 0.56 mm−1 |
β = 93.914 (2)° | T = 100 K |
V = 6064.9 (2) Å3 | Trapezoid, colourless |
Z = 4 | 0.24 × 0.15 × 0.11 mm |
SuperNova, Dual, Cu at zero, Atlas diffractometer | 21493 measured reflections |
Radiation source: micro-focus sealed X-ray tube, SuperNova (Cu) X-ray Source | 21493 independent reflections |
Mirror monochromator | 14854 reflections with I > 2σ(I) |
Detector resolution: 10.4391 pixels mm-1 | θmax = 77.1°, θmin = 3.3° |
ω scans | h = −21→21 |
Absorption correction: multi-scan CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. | k = −22→22 |
Tmin = 0.705, Tmax = 1.000 | l = −24→23 |
Refinement on F2 | 169 restraints |
Least-squares matrix: full | Hydrogen site location: mixed |
R[F2 > 2σ(F2)] = 0.079 | H atoms treated by a mixture of independent and constrained refinement |
wR(F2) = 0.242 | w = 1/[σ2(Fo2) + (0.1618P)2] where P = (Fo2 + 2Fc2)/3 |
S = 1.08 | (Δ/σ)max < 0.001 |
21493 reflections | Δρmax = 0.47 e Å−3 |
874 parameters | Δρmin = −0.35 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. Refined as a 2-component twin. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
O1 | 0.26583 (12) | 0.53591 (11) | 0.55461 (10) | 0.0332 (5) | |
H1 | 0.226450 | 0.533437 | 0.527044 | 0.050* | |
O2 | 0.15186 (13) | 0.51527 (12) | 0.46341 (11) | 0.0366 (5) | |
H2 | 0.146868 | 0.531101 | 0.423505 | 0.055* | |
O3 | 0.14700 (14) | 0.58232 (14) | 0.34668 (11) | 0.0412 (6) | |
H3 | 0.176692 | 0.614136 | 0.330641 | 0.062* | |
O4 | 0.24969 (12) | 0.68005 (12) | 0.31385 (9) | 0.0320 (4) | |
H4 | 0.287769 | 0.652815 | 0.326787 | 0.048* | |
O5 | 0.34138 (14) | 0.56482 (14) | 0.33891 (10) | 0.0419 (6) | |
H5 | 0.360393 | 0.557779 | 0.378535 | 0.063* | |
O6 | 0.34565 (13) | 0.49049 (12) | 0.45332 (10) | 0.0358 (5) | |
H6 | 0.329067 | 0.501794 | 0.490863 | 0.054* | |
C1 | 0.26782 (18) | 0.47361 (18) | 0.59648 (14) | 0.0299 (6) | |
C2 | 0.34057 (18) | 0.44159 (17) | 0.61507 (14) | 0.0307 (6) | |
C3 | 0.34322 (19) | 0.38120 (18) | 0.65894 (14) | 0.0337 (7) | |
H3A | 0.392359 | 0.358784 | 0.671507 | 0.040* | |
C4 | 0.27651 (19) | 0.35251 (15) | 0.68505 (13) | 0.0340 (6) | |
C5 | 0.20464 (19) | 0.38583 (17) | 0.66443 (14) | 0.0327 (6) | |
H5A | 0.158231 | 0.366352 | 0.681355 | 0.039* | |
C6 | 0.28008 (15) | 0.28614 (14) | 0.73450 (12) | 0.0409 (7) | |
C10 | 0.19861 (17) | 0.44587 (17) | 0.62046 (13) | 0.0289 (6) | |
C11 | 0.11889 (17) | 0.47826 (18) | 0.59773 (15) | 0.0308 (6) | |
H11A | 0.125017 | 0.532013 | 0.587407 | 0.037* | |
H11B | 0.083931 | 0.474196 | 0.635280 | 0.037* | |
C12 | 0.08055 (16) | 0.43903 (16) | 0.53565 (14) | 0.0281 (6) | |
C13 | 0.02773 (17) | 0.38090 (16) | 0.54231 (14) | 0.0303 (6) | |
H13 | 0.013554 | 0.368044 | 0.586280 | 0.036* | |
C14 | −0.00555 (17) | 0.34044 (17) | 0.48717 (14) | 0.0307 (6) | |
C15 | 0.01831 (17) | 0.35997 (16) | 0.42377 (14) | 0.0293 (6) | |
H15 | −0.002712 | 0.332952 | 0.385507 | 0.035* | |
C16 | 0.07135 (17) | 0.41704 (16) | 0.41385 (14) | 0.0294 (6) | |
C17 | 0.10082 (16) | 0.45745 (16) | 0.47098 (14) | 0.0296 (6) | |
C18 | −0.06231 (19) | 0.27560 (18) | 0.49371 (16) | 0.0360 (7) | |
C19 | −0.0281 (2) | 0.2045 (2) | 0.4643 (2) | 0.0534 (10) | |
H19A | −0.019841 | 0.212376 | 0.416461 | 0.080* | |
H19B | −0.064575 | 0.162820 | 0.468819 | 0.080* | |
H19C | 0.021994 | 0.192696 | 0.488848 | 0.080* | |
C20 | −0.0792 (2) | 0.2602 (2) | 0.56710 (18) | 0.0517 (9) | |
H20A | −0.030208 | 0.248251 | 0.593287 | 0.078* | |
H20B | −0.115339 | 0.217822 | 0.568813 | 0.078* | |
H20C | −0.102929 | 0.304565 | 0.586235 | 0.078* | |
C21 | −0.1400 (2) | 0.2930 (2) | 0.4550 (2) | 0.0492 (9) | |
H21A | −0.163607 | 0.337121 | 0.474708 | 0.074* | |
H21B | −0.175306 | 0.250197 | 0.457716 | 0.074* | |
H21C | −0.131008 | 0.303007 | 0.407575 | 0.074* | |
C22 | 0.10374 (17) | 0.42815 (17) | 0.34562 (14) | 0.0310 (6) | |
H22A | 0.101469 | 0.379322 | 0.322071 | 0.037* | |
H22B | 0.159728 | 0.441499 | 0.353429 | 0.037* | |
C23 | 0.06545 (17) | 0.48645 (17) | 0.29720 (14) | 0.0298 (6) | |
C24 | 0.00888 (19) | 0.46446 (18) | 0.24792 (15) | 0.0342 (7) | |
H24 | −0.009628 | 0.414380 | 0.247776 | 0.041* | |
C25 | −0.02171 (17) | 0.51408 (18) | 0.19837 (14) | 0.0358 (7) | |
C26 | 0.00794 (18) | 0.58595 (18) | 0.19933 (15) | 0.0337 (6) | |
H26 | −0.011178 | 0.619917 | 0.165291 | 0.040* | |
C27 | 0.06453 (17) | 0.61095 (16) | 0.24783 (14) | 0.0290 (6) | |
C28 | 0.09150 (17) | 0.55979 (17) | 0.29718 (14) | 0.0304 (6) | |
C29 | −0.08272 (19) | 0.48769 (17) | 0.14295 (15) | 0.0514 (9) | |
C30 | −0.0537 (7) | 0.4151 (4) | 0.1113 (5) | 0.065 (3) | 0.387 (7) |
H30A | −0.011676 | 0.426854 | 0.081934 | 0.097* | 0.387 (7) |
H30B | −0.097117 | 0.391237 | 0.084740 | 0.097* | 0.387 (7) |
H30C | −0.033869 | 0.381087 | 0.147225 | 0.097* | 0.387 (7) |
C31 | −0.1540 (4) | 0.4672 (6) | 0.1826 (4) | 0.062 (3) | 0.387 (7) |
H31A | −0.138748 | 0.429360 | 0.216718 | 0.093* | 0.387 (7) |
H31B | −0.195797 | 0.447329 | 0.151497 | 0.093* | 0.387 (7) |
H31C | −0.172835 | 0.512005 | 0.204949 | 0.093* | 0.387 (7) |
C32 | −0.1133 (7) | 0.5513 (4) | 0.0961 (5) | 0.053 (3) | 0.387 (7) |
H32A | −0.126622 | 0.594618 | 0.123293 | 0.080* | 0.387 (7) |
H32B | −0.159937 | 0.534404 | 0.069034 | 0.080* | 0.387 (7) |
H32C | −0.072630 | 0.565521 | 0.066031 | 0.080* | 0.387 (7) |
C33 | 0.09740 (18) | 0.68982 (16) | 0.24400 (14) | 0.0290 (6) | |
H33A | 0.057847 | 0.722171 | 0.219797 | 0.035* | |
H33B | 0.106749 | 0.709667 | 0.290410 | 0.035* | |
C34 | 0.17301 (17) | 0.69427 (16) | 0.20868 (14) | 0.0277 (6) | |
C35 | 0.17174 (17) | 0.70471 (16) | 0.13902 (14) | 0.0270 (6) | |
H35 | 0.122527 | 0.709710 | 0.114304 | 0.032* | |
C36 | 0.23918 (16) | 0.70813 (15) | 0.10418 (13) | 0.0265 (6) | |
C37 | 0.31128 (17) | 0.69933 (16) | 0.14200 (14) | 0.0289 (6) | |
H37 | 0.358263 | 0.700972 | 0.119220 | 0.035* | |
C38 | 0.31599 (17) | 0.68837 (16) | 0.21127 (14) | 0.0278 (6) | |
C39 | 0.24649 (18) | 0.68684 (16) | 0.24443 (14) | 0.0273 (6) | |
C40 | 0.23877 (17) | 0.72012 (18) | 0.02812 (14) | 0.0318 (6) | |
C41 | 0.2794 (2) | 0.6536 (2) | −0.00330 (16) | 0.0465 (9) | |
H41A | 0.333148 | 0.649509 | 0.016621 | 0.070* | |
H41B | 0.280149 | 0.661088 | −0.052153 | 0.070* | |
H41C | 0.250748 | 0.607529 | 0.005542 | 0.070* | |
C42 | 0.15613 (18) | 0.7265 (2) | −0.00470 (15) | 0.0372 (7) | |
H42A | 0.126850 | 0.680878 | 0.004084 | 0.056* | |
H42B | 0.158450 | 0.733214 | −0.053529 | 0.056* | |
H42C | 0.129863 | 0.769636 | 0.014200 | 0.056* | |
C43 | 0.2807 (2) | 0.7930 (2) | 0.01396 (17) | 0.0457 (8) | |
H43A | 0.254639 | 0.834523 | 0.035498 | 0.069* | |
H43B | 0.279231 | 0.801398 | −0.034898 | 0.069* | |
H43C | 0.335269 | 0.789878 | 0.032167 | 0.069* | |
C44 | 0.39528 (17) | 0.67620 (17) | 0.24966 (15) | 0.0303 (6) | |
H44A | 0.434899 | 0.707512 | 0.228992 | 0.036* | |
H44B | 0.392049 | 0.693052 | 0.296898 | 0.036* | |
C45 | 0.42220 (16) | 0.59518 (16) | 0.24987 (14) | 0.0296 (6) | |
C46 | 0.47549 (19) | 0.57203 (18) | 0.20460 (16) | 0.0363 (7) | |
H46 | 0.494611 | 0.607564 | 0.174181 | 0.044* | |
C47 | 0.5021 (2) | 0.4980 (2) | 0.20218 (18) | 0.0449 (8) | |
C48 | 0.4716 (2) | 0.44738 (19) | 0.24667 (16) | 0.0385 (7) | |
H48 | 0.488 (2) | 0.393 (2) | 0.2470 (18) | 0.046* | |
C49 | 0.41755 (18) | 0.46771 (17) | 0.29266 (14) | 0.0307 (6) | |
C50 | 0.39460 (17) | 0.54254 (17) | 0.29382 (13) | 0.0302 (6) | |
C55 | 0.38384 (18) | 0.40854 (17) | 0.33765 (14) | 0.0324 (6) | |
H55A | 0.328760 | 0.421759 | 0.344320 | 0.039* | |
H55B | 0.383514 | 0.360048 | 0.313575 | 0.039* | |
C56 | 0.42674 (17) | 0.39826 (16) | 0.40657 (14) | 0.0302 (6) | |
C57 | 0.48719 (17) | 0.34662 (17) | 0.41600 (15) | 0.0308 (6) | |
H57 | 0.502896 | 0.319339 | 0.378143 | 0.037* | |
C58 | 0.52553 (15) | 0.33354 (15) | 0.47910 (16) | 0.0322 (6) | |
C59 | 0.50080 (17) | 0.37448 (17) | 0.53324 (15) | 0.0316 (6) | |
H59 | 0.526038 | 0.366099 | 0.576696 | 0.038* | |
C60 | 0.44098 (16) | 0.42705 (17) | 0.52697 (14) | 0.0292 (6) | |
C61 | 0.40445 (16) | 0.43818 (16) | 0.46259 (14) | 0.0291 (6) | |
C62 | 0.59036 (14) | 0.27421 (14) | 0.48909 (13) | 0.0378 (7) | |
C63 | 0.6575 (3) | 0.3018 (4) | 0.5383 (3) | 0.0422 (14) | 0.756 (10) |
H63A | 0.676537 | 0.350080 | 0.522837 | 0.063* | 0.756 (10) |
H63B | 0.700265 | 0.265319 | 0.540092 | 0.063* | 0.756 (10) |
H63C | 0.638378 | 0.307585 | 0.583484 | 0.063* | 0.756 (10) |
C64 | 0.5562 (4) | 0.2012 (3) | 0.5158 (6) | 0.090 (3) | 0.756 (10) |
H64A | 0.532584 | 0.211132 | 0.558471 | 0.135* | 0.756 (10) |
H64B | 0.598051 | 0.164176 | 0.523149 | 0.135* | 0.756 (10) |
H64C | 0.516149 | 0.181909 | 0.482622 | 0.135* | 0.756 (10) |
C65 | 0.6293 (3) | 0.2599 (4) | 0.42259 (18) | 0.0526 (16) | 0.756 (10) |
H65A | 0.589335 | 0.245674 | 0.387269 | 0.079* | 0.756 (10) |
H65B | 0.667708 | 0.219487 | 0.429200 | 0.079* | 0.756 (10) |
H65C | 0.655783 | 0.305566 | 0.408992 | 0.079* | 0.756 (10) |
C66 | 0.41625 (17) | 0.46956 (18) | 0.58787 (15) | 0.0322 (6) | |
H66A | 0.409795 | 0.522962 | 0.575591 | 0.039* | |
H66B | 0.458627 | 0.466159 | 0.624244 | 0.039* | |
C7A | 0.3114 (18) | 0.311 (2) | 0.8057 (7) | 0.083 (12) | 0.138 (5) |
H7AA | 0.280255 | 0.352704 | 0.820615 | 0.124* | 0.138 (5) |
H7AB | 0.366208 | 0.325940 | 0.804592 | 0.124* | 0.138 (5) |
H7AC | 0.307576 | 0.268723 | 0.837134 | 0.124* | 0.138 (5) |
C8A | 0.1972 (6) | 0.2576 (15) | 0.7463 (13) | 0.055 (7) | 0.138 (5) |
H8AA | 0.200886 | 0.215424 | 0.777896 | 0.083* | 0.138 (5) |
H8AB | 0.166848 | 0.297958 | 0.765280 | 0.083* | 0.138 (5) |
H8AC | 0.171317 | 0.241265 | 0.703280 | 0.083* | 0.138 (5) |
C9A | 0.3137 (14) | 0.2149 (8) | 0.7039 (11) | 0.0492 (11) | 0.138 (5) |
H9AA | 0.314660 | 0.174465 | 0.737278 | 0.074* | 0.138 (5) |
H9AB | 0.280693 | 0.200136 | 0.663789 | 0.074* | 0.138 (5) |
H9AC | 0.366967 | 0.224705 | 0.691122 | 0.074* | 0.138 (5) |
C7 | 0.36476 (17) | 0.2600 (2) | 0.7519 (2) | 0.0442 (10) | 0.862 (5) |
H7A | 0.395158 | 0.301032 | 0.773283 | 0.066* | 0.862 (5) |
H7B | 0.388444 | 0.244754 | 0.710469 | 0.066* | 0.862 (5) |
H7C | 0.364557 | 0.217432 | 0.783033 | 0.066* | 0.862 (5) |
C8 | 0.2438 (3) | 0.3094 (3) | 0.80010 (15) | 0.0506 (11) | 0.862 (5) |
H8A | 0.273539 | 0.351236 | 0.820839 | 0.076* | 0.862 (5) |
H8B | 0.189343 | 0.324769 | 0.789822 | 0.076* | 0.862 (5) |
H8C | 0.245324 | 0.266999 | 0.831448 | 0.076* | 0.862 (5) |
C9 | 0.2334 (3) | 0.22049 (19) | 0.7020 (2) | 0.0492 (11) | 0.862 (5) |
H9A | 0.235043 | 0.178046 | 0.733268 | 0.074* | 0.862 (5) |
H9B | 0.256421 | 0.205757 | 0.660105 | 0.074* | 0.862 (5) |
H9C | 0.178910 | 0.235821 | 0.691803 | 0.074* | 0.862 (5) |
C68 | 0.2172 (14) | 0.4349 (12) | 0.1873 (10) | 0.183 (9) | 0.639 (14) |
H68A | 0.233994 | 0.445406 | 0.235026 | 0.220* | 0.639 (14) |
H68B | 0.159599 | 0.428922 | 0.181703 | 0.220* | 0.639 (14) |
C67 | 0.2623 (11) | 0.3686 (6) | 0.1572 (6) | 0.102 (5) | 0.639 (14) |
H67A | 0.315992 | 0.365346 | 0.178887 | 0.122* | 0.639 (14) |
H67B | 0.235006 | 0.320778 | 0.164591 | 0.122* | 0.639 (14) |
O7 | 0.2647 (5) | 0.3828 (5) | 0.0881 (4) | 0.107 (3) | 0.639 (14) |
C70 | 0.2485 (15) | 0.4577 (8) | 0.0737 (7) | 0.146 (8) | 0.639 (14) |
H70A | 0.196592 | 0.463036 | 0.049089 | 0.175* | 0.639 (14) |
H70B | 0.288745 | 0.479335 | 0.045955 | 0.175* | 0.639 (14) |
C69 | 0.2496 (13) | 0.4929 (6) | 0.1368 (7) | 0.146 (7) | 0.639 (14) |
H69A | 0.216343 | 0.538195 | 0.134082 | 0.176* | 0.639 (14) |
H69B | 0.303646 | 0.507763 | 0.151932 | 0.176* | 0.639 (14) |
C70A | 0.2746 (11) | 0.4302 (15) | 0.0776 (9) | 0.078 (6) | 0.361 (14) |
H70C | 0.281832 | 0.392623 | 0.041920 | 0.094* | 0.361 (14) |
H70D | 0.316056 | 0.468526 | 0.075446 | 0.094* | 0.361 (14) |
C69A | 0.1975 (7) | 0.4652 (8) | 0.0667 (6) | 0.054 (3) | 0.361 (14) |
H69C | 0.197800 | 0.507383 | 0.034458 | 0.065* | 0.361 (14) |
H69D | 0.156565 | 0.428712 | 0.051319 | 0.065* | 0.361 (14) |
C68A | 0.1888 (11) | 0.4896 (9) | 0.1335 (7) | 0.076 (5) | 0.361 (14) |
H68C | 0.132440 | 0.493685 | 0.141091 | 0.091* | 0.361 (14) |
H68D | 0.212410 | 0.539919 | 0.139769 | 0.091* | 0.361 (14) |
O7A | 0.2256 (7) | 0.4390 (10) | 0.1822 (5) | 0.089 (6) | 0.361 (14) |
C67A | 0.2803 (12) | 0.3942 (14) | 0.1437 (8) | 0.093 (7) | 0.361 (14) |
H67C | 0.334339 | 0.396806 | 0.164679 | 0.112* | 0.361 (14) |
H67D | 0.263715 | 0.341250 | 0.140385 | 0.112* | 0.361 (14) |
C30A | −0.1085 (5) | 0.4058 (2) | 0.1500 (4) | 0.069 (2) | 0.613 (7) |
H30D | −0.063225 | 0.372833 | 0.146780 | 0.103* | 0.613 (7) |
H30E | −0.148310 | 0.393704 | 0.113794 | 0.103* | 0.613 (7) |
H30F | −0.130464 | 0.398745 | 0.193863 | 0.103* | 0.613 (7) |
C31A | −0.1515 (3) | 0.5431 (4) | 0.1361 (4) | 0.070 (2) | 0.613 (7) |
H31D | −0.180177 | 0.541608 | 0.177156 | 0.104* | 0.613 (7) |
H31E | −0.186768 | 0.529164 | 0.097127 | 0.104* | 0.613 (7) |
H31F | −0.131479 | 0.593699 | 0.129620 | 0.104* | 0.613 (7) |
C32A | −0.0436 (4) | 0.4905 (4) | 0.0753 (2) | 0.063 (2) | 0.613 (7) |
H32D | −0.022468 | 0.540667 | 0.068599 | 0.094* | 0.613 (7) |
H32E | −0.082383 | 0.478672 | 0.038227 | 0.094* | 0.613 (7) |
H32F | −0.000955 | 0.453837 | 0.075987 | 0.094* | 0.613 (7) |
C63A | 0.6662 (9) | 0.3116 (14) | 0.5185 (10) | 0.0422 (14) | 0.244 (10) |
H63D | 0.689000 | 0.341414 | 0.483428 | 0.063* | 0.244 (10) |
H63E | 0.703520 | 0.272979 | 0.534708 | 0.063* | 0.244 (10) |
H63F | 0.654263 | 0.344107 | 0.556219 | 0.063* | 0.244 (10) |
C65A | 0.6025 (12) | 0.2222 (10) | 0.4289 (6) | 0.0526 (16) | 0.244 (10) |
H65D | 0.552947 | 0.197634 | 0.414726 | 0.079* | 0.244 (10) |
H65E | 0.641829 | 0.184274 | 0.442361 | 0.079* | 0.244 (10) |
H65F | 0.620513 | 0.251618 | 0.391282 | 0.079* | 0.244 (10) |
C64A | 0.5641 (15) | 0.2248 (11) | 0.5469 (9) | 0.090 (3) | 0.244 (10) |
H64D | 0.549301 | 0.256663 | 0.584201 | 0.135* | 0.244 (10) |
H64E | 0.607187 | 0.191886 | 0.562883 | 0.135* | 0.244 (10) |
H64F | 0.519026 | 0.194533 | 0.530573 | 0.135* | 0.244 (10) |
C51 | 0.5476 (6) | 0.4732 (7) | 0.1426 (5) | 0.053 (3) | 0.523 (7) |
C52 | 0.5730 (11) | 0.3929 (8) | 0.1502 (8) | 0.084 (6) | 0.523 (7) |
H52A | 0.596237 | 0.384598 | 0.196098 | 0.127* | 0.523 (7) |
H52B | 0.611877 | 0.381729 | 0.117568 | 0.127* | 0.523 (7) |
H52C | 0.527591 | 0.360069 | 0.141852 | 0.127* | 0.523 (7) |
C53 | 0.6207 (5) | 0.5231 (6) | 0.1470 (5) | 0.062 (2) | 0.523 (7) |
H53A | 0.605072 | 0.575406 | 0.139891 | 0.093* | 0.523 (7) |
H53B | 0.655536 | 0.508101 | 0.112262 | 0.093* | 0.523 (7) |
H53C | 0.648155 | 0.517789 | 0.191727 | 0.093* | 0.523 (7) |
C54 | 0.5042 (5) | 0.4831 (4) | 0.0728 (3) | 0.052 (2) | 0.523 (7) |
H54A | 0.455816 | 0.453613 | 0.070643 | 0.079* | 0.523 (7) |
H54B | 0.537614 | 0.465922 | 0.037783 | 0.079* | 0.523 (7) |
H54C | 0.491402 | 0.536007 | 0.065572 | 0.079* | 0.523 (7) |
C54A | 0.6488 (4) | 0.4621 (5) | 0.2096 (4) | 0.049 (2) | 0.477 (7) |
H54D | 0.662956 | 0.508920 | 0.232966 | 0.074* | 0.477 (7) |
H54E | 0.691773 | 0.446199 | 0.182781 | 0.074* | 0.477 (7) |
H54F | 0.638877 | 0.423370 | 0.242944 | 0.074* | 0.477 (7) |
C53A | 0.5512 (9) | 0.4014 (8) | 0.1276 (7) | 0.056 (4) | 0.477 (7) |
H53D | 0.538378 | 0.364033 | 0.161203 | 0.084* | 0.477 (7) |
H53E | 0.594528 | 0.383184 | 0.102328 | 0.084* | 0.477 (7) |
H53F | 0.505254 | 0.410244 | 0.096370 | 0.084* | 0.477 (7) |
C51A | 0.5749 (6) | 0.4741 (6) | 0.1631 (5) | 0.039 (2) | 0.477 (7) |
C52A | 0.5913 (6) | 0.5320 (5) | 0.1099 (4) | 0.052 (2) | 0.477 (7) |
H52D | 0.543290 | 0.541767 | 0.081514 | 0.077* | 0.477 (7) |
H52E | 0.631825 | 0.513100 | 0.081710 | 0.077* | 0.477 (7) |
H52F | 0.609401 | 0.578422 | 0.132005 | 0.077* | 0.477 (7) |
U11 | U22 | U33 | U12 | U13 | U23 | |
O1 | 0.0346 (11) | 0.0346 (11) | 0.0297 (10) | 0.0006 (9) | −0.0032 (8) | 0.0020 (8) |
O2 | 0.0384 (12) | 0.0387 (12) | 0.0320 (11) | −0.0086 (9) | −0.0033 (9) | 0.0076 (9) |
O3 | 0.0439 (13) | 0.0497 (14) | 0.0284 (11) | −0.0142 (11) | −0.0104 (9) | 0.0084 (10) |
O4 | 0.0354 (11) | 0.0382 (12) | 0.0217 (9) | 0.0016 (9) | −0.0027 (8) | 0.0011 (8) |
O5 | 0.0505 (14) | 0.0514 (14) | 0.0244 (10) | 0.0150 (11) | 0.0066 (9) | 0.0059 (10) |
O6 | 0.0356 (11) | 0.0406 (12) | 0.0314 (11) | 0.0098 (9) | 0.0041 (9) | 0.0043 (9) |
C1 | 0.0348 (15) | 0.0350 (15) | 0.0195 (12) | 0.0019 (13) | −0.0009 (11) | −0.0031 (11) |
C2 | 0.0330 (15) | 0.0364 (16) | 0.0224 (13) | 0.0019 (13) | −0.0008 (11) | −0.0053 (11) |
C3 | 0.0384 (16) | 0.0398 (16) | 0.0223 (13) | 0.0037 (13) | −0.0038 (11) | −0.0033 (12) |
C4 | 0.0412 (16) | 0.0375 (16) | 0.0228 (13) | 0.0028 (13) | −0.0022 (11) | −0.0012 (12) |
C5 | 0.0397 (16) | 0.0372 (16) | 0.0215 (13) | −0.0037 (13) | 0.0031 (11) | −0.0040 (11) |
C6 | 0.0461 (18) | 0.0478 (19) | 0.0281 (15) | −0.0001 (15) | −0.0016 (13) | 0.0098 (14) |
C10 | 0.0302 (14) | 0.0362 (15) | 0.0201 (12) | 0.0019 (12) | 0.0008 (10) | −0.0062 (11) |
C11 | 0.0317 (15) | 0.0347 (15) | 0.0261 (14) | 0.0031 (12) | 0.0023 (11) | −0.0032 (11) |
C12 | 0.0276 (13) | 0.0314 (14) | 0.0250 (13) | 0.0044 (11) | −0.0005 (10) | −0.0006 (11) |
C13 | 0.0320 (14) | 0.0347 (15) | 0.0243 (13) | 0.0029 (12) | 0.0029 (11) | 0.0017 (11) |
C14 | 0.0304 (14) | 0.0336 (15) | 0.0280 (14) | 0.0022 (12) | 0.0018 (11) | 0.0037 (11) |
C15 | 0.0298 (14) | 0.0323 (14) | 0.0250 (13) | 0.0028 (12) | −0.0026 (10) | −0.0001 (11) |
C16 | 0.0299 (14) | 0.0324 (14) | 0.0257 (14) | 0.0032 (12) | −0.0002 (10) | 0.0027 (11) |
C17 | 0.0281 (14) | 0.0321 (15) | 0.0282 (14) | 0.0019 (11) | 0.0001 (11) | 0.0020 (11) |
C18 | 0.0403 (17) | 0.0348 (16) | 0.0330 (16) | −0.0016 (13) | 0.0040 (13) | −0.0003 (12) |
C19 | 0.061 (2) | 0.0383 (19) | 0.063 (2) | −0.0073 (17) | 0.0223 (19) | −0.0050 (17) |
C20 | 0.064 (2) | 0.055 (2) | 0.0379 (19) | −0.0202 (19) | 0.0109 (16) | 0.0016 (16) |
C21 | 0.0404 (18) | 0.055 (2) | 0.051 (2) | −0.0080 (16) | −0.0027 (15) | 0.0033 (17) |
C22 | 0.0327 (14) | 0.0355 (15) | 0.0247 (13) | 0.0025 (12) | 0.0011 (11) | 0.0016 (11) |
C23 | 0.0311 (14) | 0.0342 (15) | 0.0244 (13) | 0.0025 (12) | 0.0033 (11) | 0.0017 (11) |
C24 | 0.0393 (16) | 0.0368 (16) | 0.0264 (14) | −0.0021 (13) | 0.0004 (12) | −0.0009 (12) |
C25 | 0.0375 (16) | 0.0409 (17) | 0.0284 (15) | −0.0005 (14) | −0.0036 (12) | −0.0005 (12) |
C26 | 0.0346 (15) | 0.0412 (17) | 0.0246 (14) | 0.0015 (13) | −0.0022 (11) | 0.0032 (12) |
C27 | 0.0292 (13) | 0.0353 (15) | 0.0224 (13) | 0.0021 (12) | 0.0024 (10) | 0.0011 (11) |
C28 | 0.0307 (14) | 0.0388 (16) | 0.0212 (13) | −0.0019 (12) | −0.0014 (10) | −0.0004 (11) |
C29 | 0.060 (2) | 0.0426 (19) | 0.048 (2) | −0.0074 (17) | −0.0250 (17) | 0.0019 (16) |
C30 | 0.084 (8) | 0.071 (7) | 0.036 (5) | −0.011 (6) | −0.018 (5) | −0.017 (5) |
C31 | 0.059 (5) | 0.053 (6) | 0.069 (7) | −0.003 (5) | −0.030 (4) | 0.002 (5) |
C32 | 0.059 (7) | 0.056 (6) | 0.041 (5) | −0.004 (5) | −0.025 (5) | 0.000 (4) |
C33 | 0.0332 (14) | 0.0317 (15) | 0.0221 (13) | 0.0030 (12) | 0.0009 (11) | 0.0029 (11) |
C34 | 0.0313 (14) | 0.0291 (14) | 0.0227 (13) | 0.0008 (11) | 0.0012 (11) | 0.0023 (10) |
C35 | 0.0301 (14) | 0.0276 (13) | 0.0230 (13) | 0.0011 (11) | −0.0001 (10) | 0.0006 (10) |
C36 | 0.0293 (14) | 0.0268 (13) | 0.0232 (13) | −0.0027 (11) | −0.0004 (10) | 0.0013 (10) |
C37 | 0.0309 (14) | 0.0311 (14) | 0.0246 (13) | −0.0013 (12) | 0.0009 (11) | 0.0020 (11) |
C38 | 0.0287 (14) | 0.0285 (14) | 0.0256 (13) | −0.0010 (11) | −0.0023 (11) | 0.0026 (10) |
C39 | 0.0342 (14) | 0.0270 (14) | 0.0204 (13) | −0.0004 (12) | −0.0002 (11) | 0.0016 (10) |
C40 | 0.0292 (14) | 0.0418 (17) | 0.0238 (13) | −0.0023 (12) | −0.0031 (11) | 0.0022 (12) |
C41 | 0.0455 (19) | 0.068 (2) | 0.0261 (15) | 0.0143 (17) | −0.0003 (13) | −0.0033 (15) |
C42 | 0.0346 (16) | 0.0529 (19) | 0.0235 (14) | 0.0047 (14) | −0.0032 (11) | 0.0010 (13) |
C43 | 0.053 (2) | 0.051 (2) | 0.0319 (16) | −0.0141 (17) | −0.0047 (14) | 0.0109 (15) |
C44 | 0.0305 (14) | 0.0329 (15) | 0.0268 (14) | −0.0015 (12) | −0.0044 (11) | 0.0036 (11) |
C45 | 0.0297 (14) | 0.0343 (15) | 0.0238 (13) | 0.0002 (12) | −0.0053 (10) | −0.0001 (11) |
C46 | 0.0402 (16) | 0.0370 (16) | 0.0323 (15) | 0.0002 (13) | 0.0066 (12) | 0.0053 (13) |
C47 | 0.053 (2) | 0.0420 (19) | 0.0414 (19) | 0.0068 (16) | 0.0180 (16) | 0.0025 (15) |
C48 | 0.0456 (18) | 0.0367 (17) | 0.0338 (16) | 0.0074 (14) | 0.0081 (13) | 0.0006 (13) |
C49 | 0.0363 (15) | 0.0340 (15) | 0.0211 (13) | 0.0004 (12) | −0.0035 (11) | −0.0011 (11) |
C50 | 0.0305 (14) | 0.0384 (16) | 0.0210 (13) | 0.0034 (12) | −0.0032 (10) | 0.0006 (11) |
C55 | 0.0356 (15) | 0.0345 (15) | 0.0266 (14) | 0.0013 (13) | −0.0014 (11) | −0.0003 (12) |
C56 | 0.0313 (14) | 0.0330 (15) | 0.0262 (14) | −0.0016 (12) | 0.0002 (11) | 0.0041 (11) |
C57 | 0.0312 (14) | 0.0322 (15) | 0.0292 (14) | 0.0005 (12) | 0.0023 (11) | −0.0016 (11) |
C58 | 0.0263 (14) | 0.0331 (15) | 0.0367 (16) | −0.0010 (12) | −0.0019 (11) | −0.0005 (12) |
C59 | 0.0283 (14) | 0.0362 (16) | 0.0293 (15) | −0.0011 (12) | −0.0044 (11) | 0.0045 (12) |
C60 | 0.0258 (13) | 0.0344 (15) | 0.0272 (14) | −0.0030 (11) | −0.0006 (10) | 0.0004 (11) |
C61 | 0.0267 (13) | 0.0303 (14) | 0.0298 (14) | 0.0018 (11) | −0.0003 (10) | 0.0046 (11) |
C62 | 0.0325 (15) | 0.0358 (17) | 0.0443 (18) | 0.0042 (13) | −0.0027 (13) | 0.0001 (13) |
C63 | 0.039 (2) | 0.047 (3) | 0.039 (3) | 0.0113 (17) | −0.008 (2) | −0.004 (3) |
C64 | 0.040 (3) | 0.028 (3) | 0.202 (10) | 0.004 (3) | 0.019 (5) | 0.030 (4) |
C65 | 0.050 (3) | 0.060 (4) | 0.046 (2) | 0.023 (3) | −0.007 (2) | −0.013 (3) |
C66 | 0.0276 (14) | 0.0378 (16) | 0.0302 (15) | 0.0014 (12) | −0.0045 (11) | 0.0006 (12) |
C7A | 0.05 (2) | 0.13 (4) | 0.07 (2) | 0.01 (2) | 0.006 (16) | 0.01 (2) |
C8A | 0.078 (11) | 0.043 (15) | 0.044 (15) | −0.015 (13) | −0.004 (13) | 0.014 (12) |
C9A | 0.052 (2) | 0.040 (2) | 0.054 (3) | −0.0068 (19) | −0.0095 (19) | 0.0130 (18) |
C7 | 0.041 (2) | 0.049 (2) | 0.041 (2) | 0.0013 (18) | −0.0036 (16) | 0.0176 (18) |
C8 | 0.060 (3) | 0.063 (3) | 0.0286 (19) | 0.001 (2) | −0.0002 (17) | 0.0138 (18) |
C9 | 0.052 (2) | 0.040 (2) | 0.054 (3) | −0.0068 (19) | −0.0095 (19) | 0.0130 (18) |
C68 | 0.191 (18) | 0.213 (17) | 0.158 (13) | 0.063 (15) | 0.104 (13) | 0.009 (12) |
C67 | 0.175 (13) | 0.048 (5) | 0.078 (7) | 0.001 (6) | −0.020 (7) | 0.008 (4) |
O7 | 0.152 (7) | 0.099 (6) | 0.071 (4) | 0.046 (5) | 0.015 (4) | 0.003 (4) |
C70 | 0.24 (2) | 0.106 (9) | 0.085 (7) | −0.033 (12) | −0.062 (10) | 0.045 (6) |
C69 | 0.261 (19) | 0.047 (5) | 0.123 (9) | −0.008 (9) | −0.053 (11) | 0.006 (5) |
C70A | 0.081 (10) | 0.090 (14) | 0.067 (9) | 0.042 (10) | 0.032 (8) | 0.030 (9) |
C69A | 0.045 (6) | 0.061 (7) | 0.054 (6) | 0.018 (5) | −0.012 (5) | 0.012 (5) |
C68A | 0.090 (11) | 0.063 (9) | 0.077 (9) | 0.018 (8) | 0.025 (8) | −0.005 (7) |
O7A | 0.051 (6) | 0.188 (15) | 0.025 (4) | 0.028 (7) | −0.014 (4) | −0.026 (6) |
C67A | 0.087 (11) | 0.147 (19) | 0.043 (8) | 0.065 (12) | −0.018 (7) | −0.020 (9) |
C30A | 0.084 (6) | 0.064 (5) | 0.053 (4) | −0.028 (4) | −0.025 (4) | 0.001 (3) |
C31A | 0.050 (4) | 0.082 (5) | 0.073 (5) | −0.016 (4) | −0.028 (4) | 0.004 (4) |
C32A | 0.092 (5) | 0.053 (4) | 0.040 (3) | −0.008 (4) | −0.022 (3) | −0.004 (3) |
C63A | 0.039 (2) | 0.047 (3) | 0.039 (3) | 0.0113 (17) | −0.008 (2) | −0.004 (3) |
C65A | 0.050 (3) | 0.060 (4) | 0.046 (2) | 0.023 (3) | −0.007 (2) | −0.013 (3) |
C64A | 0.040 (3) | 0.028 (3) | 0.202 (10) | 0.004 (3) | 0.019 (5) | 0.030 (4) |
C51 | 0.055 (7) | 0.057 (6) | 0.048 (6) | 0.014 (5) | 0.019 (5) | 0.012 (5) |
C52 | 0.113 (14) | 0.072 (7) | 0.075 (11) | 0.047 (8) | 0.050 (9) | 0.014 (7) |
C53 | 0.045 (4) | 0.092 (7) | 0.051 (5) | 0.006 (4) | 0.015 (4) | 0.006 (5) |
C54 | 0.069 (5) | 0.055 (4) | 0.035 (4) | 0.001 (4) | 0.012 (3) | −0.001 (3) |
C54A | 0.041 (4) | 0.055 (5) | 0.053 (5) | 0.012 (3) | 0.010 (3) | −0.006 (4) |
C53A | 0.053 (6) | 0.066 (9) | 0.051 (8) | −0.005 (6) | 0.021 (5) | −0.020 (6) |
C51A | 0.035 (5) | 0.041 (4) | 0.041 (6) | 0.004 (4) | 0.014 (4) | −0.004 (4) |
C52A | 0.057 (5) | 0.066 (5) | 0.033 (4) | 0.010 (4) | 0.015 (4) | 0.002 (4) |
O1—H1 | 0.8400 | C49—C50 | 1.395 (4) |
O1—C1 | 1.389 (4) | C49—C55 | 1.524 (4) |
O2—H2 | 0.8400 | C55—H55A | 0.9900 |
O2—C17 | 1.369 (4) | C55—H55B | 0.9900 |
O3—H3 | 0.8400 | C55—C56 | 1.519 (4) |
O3—C28 | 1.380 (3) | C56—C57 | 1.390 (4) |
O4—H4 | 0.8400 | C56—C61 | 1.396 (4) |
O4—C39 | 1.381 (3) | C57—H57 | 0.9500 |
O5—H5 | 0.8400 | C57—C58 | 1.394 (4) |
O5—C50 | 1.379 (3) | C58—C59 | 1.390 (4) |
O6—H6 | 0.8400 | C58—C62 | 1.5388 (13) |
O6—C61 | 1.378 (3) | C59—H59 | 0.9500 |
C1—C2 | 1.398 (4) | C59—C60 | 1.390 (4) |
C1—C10 | 1.398 (4) | C60—C61 | 1.398 (4) |
C2—C3 | 1.386 (4) | C60—C66 | 1.513 (4) |
C2—C66 | 1.522 (4) | C62—C63 | 1.5385 (13) |
C3—H3A | 0.9500 | C62—C64 | 1.5390 (13) |
C3—C4 | 1.385 (4) | C62—C65 | 1.5406 (13) |
C4—C5 | 1.403 (4) | C62—C63A | 1.5395 (14) |
C4—C6 | 1.5388 (13) | C62—C65A | 1.5393 (13) |
C5—H5A | 0.9500 | C62—C64A | 1.5401 (14) |
C5—C10 | 1.383 (4) | C63—H63A | 0.9800 |
C6—C7A | 1.5399 (14) | C63—H63B | 0.9800 |
C6—C8A | 1.5405 (14) | C63—H63C | 0.9800 |
C6—C9A | 1.5399 (13) | C64—H64A | 0.9800 |
C6—C7 | 1.5407 (13) | C64—H64B | 0.9800 |
C6—C8 | 1.5380 (13) | C64—H64C | 0.9800 |
C6—C9 | 1.5377 (13) | C65—H65A | 0.9800 |
C10—C11 | 1.523 (4) | C65—H65B | 0.9800 |
C11—H11A | 0.9900 | C65—H65C | 0.9800 |
C11—H11B | 0.9900 | C66—H66A | 0.9900 |
C11—C12 | 1.527 (4) | C66—H66B | 0.9900 |
C12—C13 | 1.390 (4) | C7A—H7AA | 0.9800 |
C12—C17 | 1.392 (4) | C7A—H7AB | 0.9800 |
C13—H13 | 0.9500 | C7A—H7AC | 0.9800 |
C13—C14 | 1.400 (4) | C8A—H8AA | 0.9800 |
C14—C15 | 1.394 (4) | C8A—H8AB | 0.9800 |
C14—C18 | 1.524 (4) | C8A—H8AC | 0.9800 |
C15—H15 | 0.9500 | C9A—H9AA | 0.9800 |
C15—C16 | 1.389 (4) | C9A—H9AB | 0.9800 |
C16—C17 | 1.409 (4) | C9A—H9AC | 0.9800 |
C16—C22 | 1.511 (4) | C7—H7A | 0.9800 |
C18—C19 | 1.533 (5) | C7—H7B | 0.9800 |
C18—C20 | 1.530 (5) | C7—H7C | 0.9800 |
C18—C21 | 1.523 (5) | C8—H8A | 0.9800 |
C19—H19A | 0.9800 | C8—H8B | 0.9800 |
C19—H19B | 0.9800 | C8—H8C | 0.9800 |
C19—H19C | 0.9800 | C9—H9A | 0.9800 |
C20—H20A | 0.9800 | C9—H9B | 0.9800 |
C20—H20B | 0.9800 | C9—H9C | 0.9800 |
C20—H20C | 0.9800 | C68—H68A | 0.9900 |
C21—H21A | 0.9800 | C68—H68B | 0.9900 |
C21—H21B | 0.9800 | C68—C67 | 1.556 (18) |
C21—H21C | 0.9800 | C68—C69 | 1.57 (2) |
C22—H22A | 0.9900 | C67—H67A | 0.9900 |
C22—H22B | 0.9900 | C67—H67B | 0.9900 |
C22—C23 | 1.534 (4) | C67—O7 | 1.397 (12) |
C23—C24 | 1.386 (4) | O7—C70 | 1.393 (13) |
C23—C28 | 1.385 (4) | C70—H70A | 0.9900 |
C24—H24 | 0.9500 | C70—H70B | 0.9900 |
C24—C25 | 1.400 (4) | C70—C69 | 1.400 (16) |
C25—C26 | 1.382 (4) | C69—H69A | 0.9900 |
C25—C29 | 1.5388 (13) | C69—H69B | 0.9900 |
C26—H26 | 0.9500 | C70A—H70C | 0.9900 |
C26—C27 | 1.392 (4) | C70A—H70D | 0.9900 |
C27—C28 | 1.396 (4) | C70A—C69A | 1.464 (16) |
C27—C33 | 1.522 (4) | C70A—C67A | 1.458 (18) |
C29—C30 | 1.5383 (13) | C69A—H69C | 0.9900 |
C29—C31 | 1.5417 (13) | C69A—H69D | 0.9900 |
C29—C32 | 1.5389 (13) | C69A—C68A | 1.413 (16) |
C29—C30A | 1.5385 (13) | C68A—H68C | 0.9900 |
C29—C31A | 1.5381 (13) | C68A—H68D | 0.9900 |
C29—C32A | 1.5427 (13) | C68A—O7A | 1.439 (17) |
C30—H30A | 0.9800 | O7A—C67A | 1.484 (16) |
C30—H30B | 0.9800 | C67A—H67C | 0.9900 |
C30—H30C | 0.9800 | C67A—H67D | 0.9900 |
C31—H31A | 0.9800 | C30A—H30D | 0.9800 |
C31—H31B | 0.9800 | C30A—H30E | 0.9800 |
C31—H31C | 0.9800 | C30A—H30F | 0.9800 |
C32—H32A | 0.9800 | C31A—H31D | 0.9800 |
C32—H32B | 0.9800 | C31A—H31E | 0.9800 |
C32—H32C | 0.9800 | C31A—H31F | 0.9800 |
C33—H33A | 0.9900 | C32A—H32D | 0.9800 |
C33—H33B | 0.9900 | C32A—H32E | 0.9800 |
C33—C34 | 1.516 (4) | C32A—H32F | 0.9800 |
C34—C35 | 1.394 (4) | C63A—H63D | 0.9800 |
C34—C39 | 1.408 (4) | C63A—H63E | 0.9800 |
C35—H35 | 0.9500 | C63A—H63F | 0.9800 |
C35—C36 | 1.387 (4) | C65A—H65D | 0.9800 |
C36—C37 | 1.409 (4) | C65A—H65E | 0.9800 |
C36—C40 | 1.524 (4) | C65A—H65F | 0.9800 |
C37—H37 | 0.9500 | C64A—H64D | 0.9800 |
C37—C38 | 1.386 (4) | C64A—H64E | 0.9800 |
C38—C39 | 1.399 (4) | C64A—H64F | 0.9800 |
C38—C44 | 1.527 (4) | C51—C52 | 1.504 (15) |
C40—C41 | 1.532 (5) | C51—C53 | 1.536 (13) |
C40—C42 | 1.521 (4) | C51—C54 | 1.538 (12) |
C40—C43 | 1.523 (4) | C52—H52A | 0.9800 |
C41—H41A | 0.9800 | C52—H52B | 0.9800 |
C41—H41B | 0.9800 | C52—H52C | 0.9800 |
C41—H41C | 0.9800 | C53—H53A | 0.9800 |
C42—H42A | 0.9800 | C53—H53B | 0.9800 |
C42—H42B | 0.9800 | C53—H53C | 0.9800 |
C42—H42C | 0.9800 | C54—H54A | 0.9800 |
C43—H43A | 0.9800 | C54—H54B | 0.9800 |
C43—H43B | 0.9800 | C54—H54C | 0.9800 |
C43—H43C | 0.9800 | C54A—H54D | 0.9800 |
C44—H44A | 0.9900 | C54A—H54E | 0.9800 |
C44—H44B | 0.9900 | C54A—H54F | 0.9800 |
C44—C45 | 1.520 (4) | C54A—C51A | 1.530 (11) |
C45—C46 | 1.387 (4) | C53A—H53D | 0.9800 |
C45—C50 | 1.388 (4) | C53A—H53E | 0.9800 |
C46—H46 | 0.9500 | C53A—H53F | 0.9800 |
C46—C47 | 1.403 (5) | C53A—C51A | 1.520 (15) |
C47—C48 | 1.391 (5) | C51A—C52A | 1.518 (13) |
C47—C51 | 1.525 (11) | C52A—H52D | 0.9800 |
C47—C51A | 1.572 (11) | C52A—H52E | 0.9800 |
C48—H48 | 1.01 (4) | C52A—H52F | 0.9800 |
C48—C49 | 1.391 (4) | ||
C1—O1—H1 | 109.5 | C56—C57—H57 | 118.9 |
C17—O2—H2 | 109.5 | C56—C57—C58 | 122.2 (3) |
C28—O3—H3 | 109.5 | C58—C57—H57 | 118.9 |
C39—O4—H4 | 109.5 | C57—C58—C62 | 121.5 (3) |
C50—O5—H5 | 109.5 | C59—C58—C57 | 117.2 (2) |
C61—O6—H6 | 109.5 | C59—C58—C62 | 121.3 (2) |
O1—C1—C2 | 118.1 (3) | C58—C59—H59 | 118.4 |
O1—C1—C10 | 120.1 (3) | C60—C59—C58 | 123.3 (3) |
C2—C1—C10 | 121.7 (3) | C60—C59—H59 | 118.4 |
C1—C2—C66 | 122.5 (3) | C59—C60—C61 | 117.3 (3) |
C3—C2—C1 | 118.4 (3) | C59—C60—C66 | 120.9 (3) |
C3—C2—C66 | 119.1 (3) | C61—C60—C66 | 121.8 (3) |
C2—C3—H3A | 119.0 | O6—C61—C56 | 118.6 (2) |
C4—C3—C2 | 122.1 (3) | O6—C61—C60 | 119.7 (3) |
C4—C3—H3A | 119.0 | C56—C61—C60 | 121.7 (3) |
C3—C4—C5 | 117.6 (2) | C58—C62—C64 | 109.9 (3) |
C3—C4—C6 | 121.8 (3) | C58—C62—C65 | 110.8 (3) |
C5—C4—C6 | 120.6 (3) | C58—C62—C63A | 109.4 (11) |
C4—C5—H5A | 118.7 | C58—C62—C65A | 116.8 (7) |
C10—C5—C4 | 122.7 (3) | C58—C62—C64A | 104.3 (10) |
C10—C5—H5A | 118.7 | C63—C62—C58 | 111.2 (3) |
C4—C6—C7A | 111.2 (14) | C63—C62—C64 | 109.8 (5) |
C4—C6—C8A | 110.8 (10) | C63—C62—C65 | 104.4 (3) |
C4—C6—C9A | 112.7 (9) | C64—C62—C65 | 110.6 (5) |
C4—C6—C7 | 111.9 (2) | C63A—C62—C64A | 104.3 (12) |
C7A—C6—C8A | 102.8 (15) | C65A—C62—C63A | 113.7 (12) |
C9A—C6—C7A | 118.8 (16) | C65A—C62—C64A | 107.1 (11) |
C9A—C6—C8A | 99.1 (14) | C62—C63—H63A | 109.5 |
C8—C6—C4 | 109.3 (2) | C62—C63—H63B | 109.5 |
C8—C6—C7 | 108.7 (3) | C62—C63—H63C | 109.5 |
C9—C6—C4 | 108.9 (2) | H63A—C63—H63B | 109.5 |
C9—C6—C7 | 108.5 (3) | H63A—C63—H63C | 109.5 |
C9—C6—C8 | 109.5 (3) | H63B—C63—H63C | 109.5 |
C1—C10—C11 | 121.9 (3) | C62—C64—H64A | 109.5 |
C5—C10—C1 | 117.5 (3) | C62—C64—H64B | 109.5 |
C5—C10—C11 | 120.6 (3) | C62—C64—H64C | 109.5 |
C10—C11—H11A | 109.0 | H64A—C64—H64B | 109.5 |
C10—C11—H11B | 109.0 | H64A—C64—H64C | 109.5 |
C10—C11—C12 | 113.1 (2) | H64B—C64—H64C | 109.5 |
H11A—C11—H11B | 107.8 | C62—C65—H65A | 109.5 |
C12—C11—H11A | 109.0 | C62—C65—H65B | 109.5 |
C12—C11—H11B | 109.0 | C62—C65—H65C | 109.5 |
C13—C12—C11 | 120.9 (3) | H65A—C65—H65B | 109.5 |
C13—C12—C17 | 118.0 (3) | H65A—C65—H65C | 109.5 |
C17—C12—C11 | 121.0 (3) | H65B—C65—H65C | 109.5 |
C12—C13—H13 | 118.5 | C2—C66—H66A | 108.7 |
C12—C13—C14 | 123.0 (3) | C2—C66—H66B | 108.7 |
C14—C13—H13 | 118.5 | C60—C66—C2 | 114.2 (2) |
C13—C14—C18 | 123.7 (3) | C60—C66—H66A | 108.7 |
C15—C14—C13 | 116.6 (3) | C60—C66—H66B | 108.7 |
C15—C14—C18 | 119.7 (3) | H66A—C66—H66B | 107.6 |
C14—C15—H15 | 118.4 | C6—C7A—H7AA | 109.5 |
C16—C15—C14 | 123.1 (3) | C6—C7A—H7AB | 109.5 |
C16—C15—H15 | 118.4 | C6—C7A—H7AC | 109.5 |
C15—C16—C17 | 117.7 (3) | H7AA—C7A—H7AB | 109.5 |
C15—C16—C22 | 120.5 (3) | H7AA—C7A—H7AC | 109.5 |
C17—C16—C22 | 121.4 (3) | H7AB—C7A—H7AC | 109.5 |
O2—C17—C12 | 118.8 (3) | C6—C8A—H8AA | 109.5 |
O2—C17—C16 | 119.7 (3) | C6—C8A—H8AB | 109.5 |
C12—C17—C16 | 121.5 (3) | C6—C8A—H8AC | 109.5 |
C14—C18—C19 | 109.7 (3) | H8AA—C8A—H8AB | 109.5 |
C14—C18—C20 | 112.4 (3) | H8AA—C8A—H8AC | 109.5 |
C20—C18—C19 | 108.4 (3) | H8AB—C8A—H8AC | 109.5 |
C21—C18—C14 | 110.0 (3) | C6—C9A—H9AA | 109.5 |
C21—C18—C19 | 108.7 (3) | C6—C9A—H9AB | 109.5 |
C21—C18—C20 | 107.6 (3) | C6—C9A—H9AC | 109.5 |
C18—C19—H19A | 109.5 | H9AA—C9A—H9AB | 109.5 |
C18—C19—H19B | 109.5 | H9AA—C9A—H9AC | 109.5 |
C18—C19—H19C | 109.5 | H9AB—C9A—H9AC | 109.5 |
H19A—C19—H19B | 109.5 | C6—C7—H7A | 109.5 |
H19A—C19—H19C | 109.5 | C6—C7—H7B | 109.5 |
H19B—C19—H19C | 109.5 | C6—C7—H7C | 109.5 |
C18—C20—H20A | 109.5 | H7A—C7—H7B | 109.5 |
C18—C20—H20B | 109.5 | H7A—C7—H7C | 109.5 |
C18—C20—H20C | 109.5 | H7B—C7—H7C | 109.5 |
H20A—C20—H20B | 109.5 | C6—C8—H8A | 109.5 |
H20A—C20—H20C | 109.5 | C6—C8—H8B | 109.5 |
H20B—C20—H20C | 109.5 | C6—C8—H8C | 109.5 |
C18—C21—H21A | 109.5 | H8A—C8—H8B | 109.5 |
C18—C21—H21B | 109.5 | H8A—C8—H8C | 109.5 |
C18—C21—H21C | 109.5 | H8B—C8—H8C | 109.5 |
H21A—C21—H21B | 109.5 | C6—C9—H9A | 109.5 |
H21A—C21—H21C | 109.5 | C6—C9—H9B | 109.5 |
H21B—C21—H21C | 109.5 | C6—C9—H9C | 109.5 |
C16—C22—H22A | 107.6 | H9A—C9—H9B | 109.5 |
C16—C22—H22B | 107.6 | H9A—C9—H9C | 109.5 |
C16—C22—C23 | 118.9 (2) | H9B—C9—H9C | 109.5 |
H22A—C22—H22B | 107.0 | H68A—C68—H68B | 110.5 |
C23—C22—H22A | 107.6 | C67—C68—H68A | 113.1 |
C23—C22—H22B | 107.6 | C67—C68—H68B | 113.1 |
C24—C23—C22 | 119.8 (3) | C67—C68—C69 | 93.0 (11) |
C28—C23—C22 | 121.3 (3) | C69—C68—H68A | 113.1 |
C28—C23—C24 | 118.6 (3) | C69—C68—H68B | 113.1 |
C23—C24—H24 | 119.1 | C68—C67—H67A | 110.4 |
C23—C24—C25 | 121.7 (3) | C68—C67—H67B | 110.4 |
C25—C24—H24 | 119.1 | H67A—C67—H67B | 108.6 |
C24—C25—C29 | 120.7 (3) | O7—C67—C68 | 106.7 (10) |
C26—C25—C24 | 117.4 (2) | O7—C67—H67A | 110.4 |
C26—C25—C29 | 121.8 (3) | O7—C67—H67B | 110.4 |
C25—C26—H26 | 118.5 | C70—O7—C67 | 110.9 (9) |
C25—C26—C27 | 123.1 (3) | O7—C70—H70A | 110.8 |
C27—C26—H26 | 118.5 | O7—C70—H70B | 110.8 |
C26—C27—C28 | 117.1 (3) | O7—C70—C69 | 105.0 (9) |
C26—C27—C33 | 120.3 (3) | H70A—C70—H70B | 108.8 |
C28—C27—C33 | 122.4 (3) | C69—C70—H70A | 110.8 |
O3—C28—C23 | 118.8 (3) | C69—C70—H70B | 110.8 |
O3—C28—C27 | 119.2 (3) | C68—C69—H69A | 110.4 |
C23—C28—C27 | 122.0 (3) | C68—C69—H69B | 110.4 |
C25—C29—C31 | 103.3 (4) | C70—C69—C68 | 106.8 (12) |
C25—C29—C32 | 113.0 (4) | C70—C69—H69A | 110.4 |
C25—C29—C32A | 107.4 (3) | C70—C69—H69B | 110.4 |
C30—C29—C25 | 109.1 (4) | H69A—C69—H69B | 108.6 |
C30—C29—C31 | 107.3 (7) | H70C—C70A—H70D | 108.3 |
C30—C29—C32 | 118.9 (6) | C69A—C70A—H70C | 109.9 |
C32—C29—C31 | 103.7 (7) | C69A—C70A—H70D | 109.9 |
C30A—C29—C25 | 114.3 (3) | C67A—C70A—H70C | 109.9 |
C30A—C29—C32A | 104.7 (5) | C67A—C70A—H70D | 109.9 |
C31A—C29—C25 | 110.2 (3) | C67A—C70A—C69A | 109.0 (12) |
C31A—C29—C30A | 113.4 (5) | C70A—C69A—H69C | 112.1 |
C31A—C29—C32A | 106.2 (5) | C70A—C69A—H69D | 112.1 |
C29—C30—H30A | 109.5 | H69C—C69A—H69D | 109.7 |
C29—C30—H30B | 109.5 | C68A—C69A—C70A | 98.3 (12) |
C29—C30—H30C | 109.5 | C68A—C69A—H69C | 112.1 |
H30A—C30—H30B | 109.5 | C68A—C69A—H69D | 112.1 |
H30A—C30—H30C | 109.5 | C69A—C68A—H68C | 109.3 |
H30B—C30—H30C | 109.5 | C69A—C68A—H68D | 109.3 |
C29—C31—H31A | 109.5 | C69A—C68A—O7A | 111.5 (11) |
C29—C31—H31B | 109.5 | H68C—C68A—H68D | 108.0 |
C29—C31—H31C | 109.5 | O7A—C68A—H68C | 109.3 |
H31A—C31—H31B | 109.5 | O7A—C68A—H68D | 109.3 |
H31A—C31—H31C | 109.5 | C68A—O7A—C67A | 104.8 (11) |
H31B—C31—H31C | 109.5 | C70A—C67A—O7A | 102.7 (12) |
C29—C32—H32A | 109.5 | C70A—C67A—H67C | 111.2 |
C29—C32—H32B | 109.5 | C70A—C67A—H67D | 111.2 |
C29—C32—H32C | 109.5 | O7A—C67A—H67C | 111.2 |
H32A—C32—H32B | 109.5 | O7A—C67A—H67D | 111.2 |
H32A—C32—H32C | 109.5 | H67C—C67A—H67D | 109.1 |
H32B—C32—H32C | 109.5 | C29—C30A—H30D | 109.5 |
C27—C33—H33A | 108.8 | C29—C30A—H30E | 109.5 |
C27—C33—H33B | 108.8 | C29—C30A—H30F | 109.5 |
H33A—C33—H33B | 107.7 | H30D—C30A—H30E | 109.5 |
C34—C33—C27 | 113.7 (2) | H30D—C30A—H30F | 109.5 |
C34—C33—H33A | 108.8 | H30E—C30A—H30F | 109.5 |
C34—C33—H33B | 108.8 | C29—C31A—H31D | 109.5 |
C35—C34—C33 | 120.7 (3) | C29—C31A—H31E | 109.5 |
C35—C34—C39 | 117.7 (3) | C29—C31A—H31F | 109.5 |
C39—C34—C33 | 121.6 (2) | H31D—C31A—H31E | 109.5 |
C34—C35—H35 | 118.5 | H31D—C31A—H31F | 109.5 |
C36—C35—C34 | 122.9 (3) | H31E—C31A—H31F | 109.5 |
C36—C35—H35 | 118.5 | C29—C32A—H32D | 109.5 |
C35—C36—C37 | 117.3 (2) | C29—C32A—H32E | 109.5 |
C35—C36—C40 | 123.5 (2) | C29—C32A—H32F | 109.5 |
C37—C36—C40 | 119.2 (2) | H32D—C32A—H32E | 109.5 |
C36—C37—H37 | 118.9 | H32D—C32A—H32F | 109.5 |
C38—C37—C36 | 122.3 (3) | H32E—C32A—H32F | 109.5 |
C38—C37—H37 | 118.9 | C62—C63A—H63D | 109.5 |
C37—C38—C39 | 118.4 (3) | C62—C63A—H63E | 109.5 |
C37—C38—C44 | 120.3 (3) | C62—C63A—H63F | 109.5 |
C39—C38—C44 | 121.2 (2) | H63D—C63A—H63E | 109.5 |
O4—C39—C34 | 119.0 (3) | H63D—C63A—H63F | 109.5 |
O4—C39—C38 | 119.6 (3) | H63E—C63A—H63F | 109.5 |
C38—C39—C34 | 121.4 (3) | C62—C65A—H65D | 109.5 |
C36—C40—C41 | 108.8 (2) | C62—C65A—H65E | 109.5 |
C42—C40—C36 | 112.1 (2) | C62—C65A—H65F | 109.5 |
C42—C40—C41 | 108.6 (3) | H65D—C65A—H65E | 109.5 |
C42—C40—C43 | 107.0 (3) | H65D—C65A—H65F | 109.5 |
C43—C40—C36 | 109.4 (2) | H65E—C65A—H65F | 109.5 |
C43—C40—C41 | 110.9 (3) | C62—C64A—H64D | 109.5 |
C40—C41—H41A | 109.5 | C62—C64A—H64E | 109.5 |
C40—C41—H41B | 109.5 | C62—C64A—H64F | 109.5 |
C40—C41—H41C | 109.5 | H64D—C64A—H64E | 109.5 |
H41A—C41—H41B | 109.5 | H64D—C64A—H64F | 109.5 |
H41A—C41—H41C | 109.5 | H64E—C64A—H64F | 109.5 |
H41B—C41—H41C | 109.5 | C47—C51—C53 | 104.1 (8) |
C40—C42—H42A | 109.5 | C47—C51—C54 | 115.1 (8) |
C40—C42—H42B | 109.5 | C52—C51—C47 | 111.1 (10) |
C40—C42—H42C | 109.5 | C52—C51—C53 | 108.7 (11) |
H42A—C42—H42B | 109.5 | C52—C51—C54 | 108.6 (10) |
H42A—C42—H42C | 109.5 | C53—C51—C54 | 109.0 (8) |
H42B—C42—H42C | 109.5 | C51—C52—H52A | 109.5 |
C40—C43—H43A | 109.5 | C51—C52—H52B | 109.5 |
C40—C43—H43B | 109.5 | C51—C52—H52C | 109.5 |
C40—C43—H43C | 109.5 | H52A—C52—H52B | 109.5 |
H43A—C43—H43B | 109.5 | H52A—C52—H52C | 109.5 |
H43A—C43—H43C | 109.5 | H52B—C52—H52C | 109.5 |
H43B—C43—H43C | 109.5 | C51—C53—H53A | 109.5 |
C38—C44—H44A | 108.9 | C51—C53—H53B | 109.5 |
C38—C44—H44B | 108.9 | C51—C53—H53C | 109.5 |
H44A—C44—H44B | 107.7 | H53A—C53—H53B | 109.5 |
C45—C44—C38 | 113.3 (2) | H53A—C53—H53C | 109.5 |
C45—C44—H44A | 108.9 | H53B—C53—H53C | 109.5 |
C45—C44—H44B | 108.9 | C51—C54—H54A | 109.5 |
C46—C45—C44 | 119.7 (3) | C51—C54—H54B | 109.5 |
C46—C45—C50 | 118.2 (3) | C51—C54—H54C | 109.5 |
C50—C45—C44 | 122.1 (3) | H54A—C54—H54B | 109.5 |
C45—C46—H46 | 118.9 | H54A—C54—H54C | 109.5 |
C45—C46—C47 | 122.3 (3) | H54B—C54—H54C | 109.5 |
C47—C46—H46 | 118.9 | H54D—C54A—H54E | 109.5 |
C46—C47—C51 | 119.1 (5) | H54D—C54A—H54F | 109.5 |
C46—C47—C51A | 122.9 (5) | H54E—C54A—H54F | 109.5 |
C48—C47—C46 | 117.0 (3) | C51A—C54A—H54D | 109.5 |
C48—C47—C51 | 122.5 (5) | C51A—C54A—H54E | 109.5 |
C48—C47—C51A | 118.9 (5) | C51A—C54A—H54F | 109.5 |
C47—C48—H48 | 121 (2) | H53D—C53A—H53E | 109.5 |
C47—C48—C49 | 122.9 (3) | H53D—C53A—H53F | 109.5 |
C49—C48—H48 | 116 (2) | H53E—C53A—H53F | 109.5 |
C48—C49—C50 | 117.5 (3) | C51A—C53A—H53D | 109.5 |
C48—C49—C55 | 119.9 (3) | C51A—C53A—H53E | 109.5 |
C50—C49—C55 | 122.5 (3) | C51A—C53A—H53F | 109.5 |
O5—C50—C45 | 118.7 (3) | C54A—C51A—C47 | 113.0 (7) |
O5—C50—C49 | 119.2 (3) | C53A—C51A—C47 | 105.3 (9) |
C45—C50—C49 | 122.1 (3) | C53A—C51A—C54A | 110.1 (9) |
C49—C55—H55A | 108.4 | C52A—C51A—C47 | 110.4 (7) |
C49—C55—H55B | 108.4 | C52A—C51A—C54A | 109.4 (8) |
H55A—C55—H55B | 107.4 | C52A—C51A—C53A | 108.5 (10) |
C56—C55—C49 | 115.6 (2) | C51A—C52A—H52D | 109.5 |
C56—C55—H55A | 108.4 | C51A—C52A—H52E | 109.5 |
C56—C55—H55B | 108.4 | C51A—C52A—H52F | 109.5 |
C57—C56—C55 | 120.8 (3) | H52D—C52A—H52E | 109.5 |
C57—C56—C61 | 118.3 (3) | H52D—C52A—H52F | 109.5 |
C61—C56—C55 | 120.9 (3) | H52E—C52A—H52F | 109.5 |
O1—C1—C2—C3 | 177.5 (2) | C35—C34—C39—O4 | 176.9 (3) |
O1—C1—C2—C66 | −3.7 (4) | C35—C34—C39—C38 | −1.2 (4) |
O1—C1—C10—C5 | −177.1 (2) | C35—C36—C37—C38 | −0.6 (4) |
O1—C1—C10—C11 | 4.9 (4) | C35—C36—C40—C41 | −121.0 (3) |
C1—C2—C3—C4 | −0.6 (4) | C35—C36—C40—C42 | −0.9 (4) |
C1—C2—C66—C60 | −95.1 (4) | C35—C36—C40—C43 | 117.7 (3) |
C1—C10—C11—C12 | 90.7 (3) | C36—C37—C38—C39 | −0.7 (4) |
C2—C1—C10—C5 | 1.0 (4) | C36—C37—C38—C44 | 177.7 (3) |
C2—C1—C10—C11 | −177.1 (2) | C37—C36—C40—C41 | 58.4 (4) |
C2—C3—C4—C5 | 1.3 (5) | C37—C36—C40—C42 | 178.6 (3) |
C2—C3—C4—C6 | −179.1 (3) | C37—C36—C40—C43 | −62.9 (4) |
C3—C2—C66—C60 | 83.7 (3) | C37—C38—C39—O4 | −176.5 (3) |
C3—C4—C5—C10 | −0.9 (5) | C37—C38—C39—C34 | 1.6 (4) |
C3—C4—C6—C7A | 75.6 (13) | C37—C38—C44—C45 | −85.3 (3) |
C3—C4—C6—C8A | −170.7 (12) | C38—C44—C45—C46 | 99.0 (3) |
C3—C4—C6—C9A | −60.7 (11) | C38—C44—C45—C50 | −80.4 (3) |
C3—C4—C6—C7 | 2.2 (4) | C39—C34—C35—C36 | −0.1 (4) |
C3—C4—C6—C8 | 122.7 (3) | C39—C38—C44—C45 | 93.1 (3) |
C3—C4—C6—C9 | −117.7 (3) | C40—C36—C37—C38 | 179.9 (3) |
C4—C5—C10—C1 | −0.2 (4) | C44—C38—C39—O4 | 5.1 (4) |
C4—C5—C10—C11 | 177.8 (3) | C44—C38—C39—C34 | −176.8 (2) |
C5—C4—C6—C7A | −104.9 (13) | C44—C45—C46—C47 | −179.7 (3) |
C5—C4—C6—C8A | 8.8 (12) | C44—C45—C50—O5 | −0.4 (4) |
C5—C4—C6—C9A | 118.9 (11) | C44—C45—C50—C49 | 178.1 (3) |
C5—C4—C6—C7 | −178.2 (3) | C45—C46—C47—C48 | 1.2 (5) |
C5—C4—C6—C8 | −57.7 (4) | C45—C46—C47—C51 | 168.0 (6) |
C5—C4—C6—C9 | 61.8 (4) | C45—C46—C47—C51A | −166.4 (5) |
C5—C10—C11—C12 | −87.3 (3) | C46—C45—C50—O5 | −179.8 (3) |
C6—C4—C5—C10 | 179.5 (3) | C46—C45—C50—C49 | −1.3 (4) |
C10—C1—C2—C3 | −0.6 (4) | C46—C47—C48—C49 | −0.7 (6) |
C10—C1—C2—C66 | 178.2 (2) | C46—C47—C51—C52 | 178.3 (9) |
C10—C11—C12—C13 | 94.5 (3) | C46—C47—C51—C53 | 61.5 (9) |
C10—C11—C12—C17 | −81.7 (3) | C46—C47—C51—C54 | −57.8 (10) |
C11—C12—C13—C14 | −176.3 (3) | C46—C47—C51A—C54A | 101.7 (8) |
C11—C12—C17—O2 | −4.6 (4) | C46—C47—C51A—C53A | −138.0 (7) |
C11—C12—C17—C16 | 174.0 (3) | C46—C47—C51A—C52A | −21.1 (10) |
C12—C13—C14—C15 | 1.5 (4) | C47—C48—C49—C50 | −0.7 (5) |
C12—C13—C14—C18 | 178.8 (3) | C47—C48—C49—C55 | 177.3 (3) |
C13—C12—C17—O2 | 179.0 (2) | C48—C47—C51—C52 | −15.6 (13) |
C13—C12—C17—C16 | −2.3 (4) | C48—C47—C51—C53 | −132.4 (7) |
C13—C14—C15—C16 | −0.9 (4) | C48—C47—C51—C54 | 108.3 (8) |
C13—C14—C18—C19 | −120.2 (3) | C48—C47—C51A—C54A | −65.7 (9) |
C13—C14—C18—C20 | 0.4 (4) | C48—C47—C51A—C53A | 54.5 (9) |
C13—C14—C18—C21 | 120.3 (3) | C48—C47—C51A—C52A | 171.5 (6) |
C14—C15—C16—C17 | −1.2 (4) | C48—C49—C50—O5 | −179.8 (3) |
C14—C15—C16—C22 | 171.1 (3) | C48—C49—C50—C45 | 1.8 (4) |
C15—C14—C18—C19 | 57.0 (4) | C48—C49—C55—C56 | 93.0 (3) |
C15—C14—C18—C20 | 177.6 (3) | C49—C55—C56—C57 | −90.8 (3) |
C15—C14—C18—C21 | −62.5 (4) | C49—C55—C56—C61 | 91.8 (3) |
C15—C16—C17—O2 | −178.5 (3) | C50—C45—C46—C47 | −0.2 (5) |
C15—C16—C17—C12 | 2.8 (4) | C50—C49—C55—C56 | −89.1 (3) |
C15—C16—C22—C23 | 96.6 (3) | C55—C49—C50—O5 | 2.3 (4) |
C16—C22—C23—C24 | −95.5 (3) | C55—C49—C50—C45 | −176.1 (3) |
C16—C22—C23—C28 | 90.9 (3) | C55—C56—C57—C58 | −177.2 (3) |
C17—C12—C13—C14 | 0.1 (4) | C55—C56—C61—O6 | −3.8 (4) |
C17—C16—C22—C23 | −91.4 (3) | C55—C56—C61—C60 | 177.1 (3) |
C18—C14—C15—C16 | −178.3 (3) | C56—C57—C58—C59 | 0.1 (4) |
C22—C16—C17—O2 | 9.3 (4) | C56—C57—C58—C62 | 177.8 (3) |
C22—C16—C17—C12 | −169.3 (3) | C57—C56—C61—O6 | 178.7 (3) |
C22—C23—C24—C25 | −173.3 (3) | C57—C56—C61—C60 | −0.3 (4) |
C22—C23—C28—O3 | −7.2 (4) | C57—C58—C59—C60 | −0.4 (4) |
C22—C23—C28—C27 | 171.4 (3) | C57—C58—C62—C63 | 140.6 (4) |
C23—C24—C25—C26 | 1.4 (5) | C57—C58—C62—C64 | −97.6 (6) |
C23—C24—C25—C29 | 178.2 (3) | C57—C58—C62—C65 | 24.9 (5) |
C24—C23—C28—O3 | 179.1 (3) | C57—C58—C62—C63A | 122.2 (9) |
C24—C23—C28—C27 | −2.3 (4) | C57—C58—C62—C65A | −8.8 (11) |
C24—C25—C26—C27 | −1.7 (5) | C57—C58—C62—C64A | −126.7 (11) |
C24—C25—C29—C30 | −49.1 (6) | C58—C59—C60—C61 | 0.3 (4) |
C24—C25—C29—C31 | 64.8 (5) | C58—C59—C60—C66 | 179.6 (3) |
C24—C25—C29—C32 | 176.2 (6) | C59—C58—C62—C63 | −41.8 (4) |
C24—C25—C29—C30A | 3.1 (6) | C59—C58—C62—C64 | 80.0 (6) |
C24—C25—C29—C31A | 132.2 (5) | C59—C58—C62—C65 | −157.5 (4) |
C24—C25—C29—C32A | −112.6 (4) | C59—C58—C62—C63A | −60.2 (9) |
C25—C26—C27—C28 | 0.0 (5) | C59—C58—C62—C65A | 168.9 (10) |
C25—C26—C27—C33 | 177.1 (3) | C59—C58—C62—C64A | 50.9 (11) |
C26—C25—C29—C30 | 127.5 (6) | C59—C60—C61—O6 | −179.0 (3) |
C26—C25—C29—C31 | −118.6 (5) | C59—C60—C61—C56 | 0.1 (4) |
C26—C25—C29—C32 | −7.2 (7) | C59—C60—C66—C2 | −103.0 (3) |
C26—C25—C29—C30A | 179.7 (5) | C61—C56—C57—C58 | 0.2 (4) |
C26—C25—C29—C31A | −51.2 (5) | C61—C60—C66—C2 | 76.3 (4) |
C26—C25—C29—C32A | 64.0 (5) | C62—C58—C59—C60 | −178.1 (3) |
C26—C27—C28—O3 | −179.3 (3) | C66—C2—C3—C4 | −179.4 (3) |
C26—C27—C28—C23 | 2.1 (4) | C66—C60—C61—O6 | 1.7 (4) |
C26—C27—C33—C34 | −95.1 (3) | C66—C60—C61—C56 | −179.2 (3) |
C27—C33—C34—C35 | 89.1 (3) | C68—C67—O7—C70 | 18 (2) |
C27—C33—C34—C39 | −89.8 (3) | C67—C68—C69—C70 | 41 (2) |
C28—C23—C24—C25 | 0.5 (5) | C67—O7—C70—C69 | 10 (2) |
C28—C27—C33—C34 | 81.9 (3) | O7—C70—C69—C68 | −34 (2) |
C29—C25—C26—C27 | −178.4 (3) | C69—C68—C67—O7 | −33.7 (18) |
C33—C27—C28—O3 | 3.6 (4) | C70A—C69A—C68A—O7A | −33 (2) |
C33—C27—C28—C23 | −175.0 (3) | C69A—C70A—C67A—O7A | −27 (2) |
C33—C34—C35—C36 | −179.1 (3) | C69A—C68A—O7A—C67A | 18 (2) |
C33—C34—C39—O4 | −4.1 (4) | C68A—O7A—C67A—C70A | 6 (2) |
C33—C34—C39—C38 | 177.7 (2) | C67A—C70A—C69A—C68A | 37 (2) |
C34—C35—C36—C37 | 1.0 (4) | C51—C47—C48—C49 | −167.0 (6) |
C34—C35—C36—C40 | −179.5 (3) | C51A—C47—C48—C49 | 167.4 (5) |
C66H84O6·C7H8O | Z = 2 |
Mr = 1081.46 | F(000) = 1172 |
Triclinic, P1 | Dx = 1.010 Mg m−3 |
a = 14.1349 (8) Å | Mo Kα radiation, λ = 0.71073 Å |
b = 16.1763 (11) Å | Cell parameters from 8585 reflections |
c = 17.0355 (10) Å | θ = 1.8–27.1° |
α = 83.979 (5)° | µ = 0.06 mm−1 |
β = 72.392 (5)° | T = 100 K |
γ = 73.292 (5)° | Block, colourless |
V = 3555.3 (4) Å3 | 0.2 × 0.17 × 0.1 mm |
Xcalibur, Opal diffractometer | 13019 independent reflections |
Radiation source: fine-focus sealed X-ray tube, Enhance (Mo) X-ray Source | 6833 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.102 |
Detector resolution: 8.4441 pixels mm-1 | θmax = 25.4°, θmin = 1.8° |
ω scans | h = −17→17 |
Absorption correction: multi-scan CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. | k = −19→19 |
Tmin = 0.841, Tmax = 1.000 | l = −20→20 |
49801 measured reflections |
Refinement on F2 | 132 restraints |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.143 | H-atom parameters constrained |
wR(F2) = 0.437 | w = 1/[σ2(Fo2) + (0.2P)2] where P = (Fo2 + 2Fc2)/3 |
S = 1.36 | (Δ/σ)max < 0.001 |
13019 reflections | Δρmax = 2.13 e Å−3 |
762 parameters | Δρmin = −0.87 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. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
O1 | 0.4201 (3) | 0.4577 (3) | 0.5348 (2) | 0.0260 (9) | |
H1 | 0.384585 | 0.505109 | 0.521211 | 0.039* | |
O2 | 0.3018 (3) | 0.5950 (3) | 0.4808 (2) | 0.0290 (9) | |
H2 | 0.319903 | 0.614112 | 0.432351 | 0.043* | |
O3 | 0.3849 (3) | 0.6628 (3) | 0.3405 (3) | 0.0445 (12) | |
H3 | 0.446327 | 0.663929 | 0.318142 | 0.067* | |
O4 | 0.5756 (3) | 0.6317 (3) | 0.2655 (2) | 0.0265 (9) | |
H4 | 0.586951 | 0.578722 | 0.258457 | 0.040* | |
O5 | 0.5909 (3) | 0.4714 (3) | 0.2549 (2) | 0.0351 (10) | |
H5 | 0.576583 | 0.433054 | 0.290145 | 0.053* | |
O6 | 0.4779 (3) | 0.4047 (3) | 0.3823 (2) | 0.0348 (10) | |
H6 | 0.455894 | 0.414362 | 0.433068 | 0.052* | |
C1 | 0.3554 (4) | 0.4087 (4) | 0.5804 (3) | 0.0268 (13) | |
C2 | 0.3921 (4) | 0.3198 (4) | 0.5720 (3) | 0.0229 (12) | |
C3 | 0.3294 (4) | 0.2694 (4) | 0.6218 (3) | 0.0242 (12) | |
H3A | 0.352983 | 0.208412 | 0.616979 | 0.029* | |
C4 | 0.2348 (4) | 0.3049 (4) | 0.6774 (3) | 0.0274 (13) | |
C5 | 0.2021 (4) | 0.3939 (4) | 0.6824 (3) | 0.0254 (13) | |
H5A | 0.137369 | 0.419208 | 0.720228 | 0.030* | |
C6 | 0.2590 (4) | 0.4484 (4) | 0.6349 (3) | 0.0256 (13) | |
C7 | 0.1705 (4) | 0.2488 (4) | 0.7350 (3) | 0.0320 (14) | |
C11 | 0.2185 (4) | 0.5454 (4) | 0.6442 (3) | 0.0252 (13) | |
H11A | 0.277449 | 0.570678 | 0.632430 | 0.030* | |
H11B | 0.176766 | 0.558405 | 0.701907 | 0.030* | |
C12 | 0.1529 (4) | 0.5875 (4) | 0.5872 (3) | 0.0239 (12) | |
C13 | 0.1963 (4) | 0.6091 (4) | 0.5064 (3) | 0.0247 (12) | |
C14 | 0.1365 (4) | 0.6428 (4) | 0.4525 (3) | 0.0257 (13) | |
C15 | 0.0298 (4) | 0.6569 (4) | 0.4843 (3) | 0.0306 (14) | |
H15 | −0.011891 | 0.680939 | 0.448704 | 0.037* | |
C16 | −0.0182 (4) | 0.6378 (4) | 0.5650 (3) | 0.0273 (13) | |
C17 | 0.0460 (4) | 0.6020 (4) | 0.6157 (3) | 0.0290 (13) | |
H17 | 0.015665 | 0.587156 | 0.671250 | 0.035* | |
C18 | −0.1353 (4) | 0.6518 (4) | 0.5982 (3) | 0.0350 (15) | |
C22 | 0.1830 (4) | 0.6549 (4) | 0.3606 (3) | 0.0266 (13) | |
H22A | 0.243178 | 0.604626 | 0.341858 | 0.032* | |
H22B | 0.131542 | 0.652688 | 0.332837 | 0.032* | |
C23 | 0.2179 (4) | 0.7358 (4) | 0.3297 (3) | 0.0252 (12) | |
C24 | 0.3189 (4) | 0.7365 (4) | 0.3169 (3) | 0.0272 (13) | |
C25 | 0.3563 (4) | 0.8067 (4) | 0.2802 (3) | 0.0308 (14) | |
C26 | 0.2867 (4) | 0.8773 (4) | 0.2589 (4) | 0.0357 (15) | |
H26 | 0.310745 | 0.925528 | 0.233804 | 0.043* | |
C27 | 0.1825 (5) | 0.8825 (4) | 0.2720 (5) | 0.0476 (18) | |
C28 | 0.1514 (4) | 0.8097 (4) | 0.3077 (4) | 0.0355 (15) | |
H28 | 0.081252 | 0.810676 | 0.317555 | 0.043* | |
C29 | 0.1117 (5) | 0.9626 (5) | 0.2415 (6) | 0.086 (3) | |
C33 | 0.4682 (4) | 0.8065 (4) | 0.2631 (3) | 0.0282 (13) | |
H33A | 0.471209 | 0.867251 | 0.259057 | 0.034* | |
H33B | 0.491618 | 0.779600 | 0.311295 | 0.034* | |
C34 | 0.5444 (4) | 0.7609 (4) | 0.1867 (3) | 0.0237 (12) | |
C35 | 0.5959 (4) | 0.6737 (4) | 0.1897 (3) | 0.0242 (12) | |
C36 | 0.6705 (4) | 0.6299 (3) | 0.1205 (3) | 0.0204 (12) | |
C37 | 0.6889 (4) | 0.6777 (4) | 0.0480 (3) | 0.0259 (13) | |
H37 | 0.738343 | 0.649823 | 0.000386 | 0.031* | |
C38 | 0.6387 (4) | 0.7644 (4) | 0.0414 (3) | 0.0256 (13) | |
C39 | 0.5666 (4) | 0.8046 (4) | 0.1113 (3) | 0.0275 (13) | |
H39 | 0.531290 | 0.863810 | 0.107627 | 0.033* | |
C40 | 0.6667 (5) | 0.8135 (4) | −0.0400 (3) | 0.0414 (16) | |
C44 | 0.7316 (4) | 0.5367 (4) | 0.1260 (3) | 0.0254 (12) | |
H44A | 0.743855 | 0.525769 | 0.180839 | 0.030* | |
H44B | 0.799571 | 0.527541 | 0.084068 | 0.030* | |
C45 | 0.6777 (4) | 0.4711 (4) | 0.1129 (3) | 0.0234 (12) | |
C46 | 0.6062 (4) | 0.4427 (4) | 0.1770 (3) | 0.0249 (12) | |
C47 | 0.5504 (4) | 0.3906 (4) | 0.1632 (3) | 0.0236 (12) | |
C48 | 0.5738 (4) | 0.3621 (4) | 0.0833 (3) | 0.0249 (12) | |
H48 | 0.535938 | 0.326465 | 0.073289 | 0.030* | |
C49 | 0.6499 (4) | 0.3834 (4) | 0.0176 (3) | 0.0250 (12) | |
C50 | 0.6997 (4) | 0.4405 (3) | 0.0338 (3) | 0.0241 (12) | |
H50 | 0.749742 | 0.458847 | −0.010215 | 0.029* | |
C51 | 0.6748 (4) | 0.3514 (4) | −0.0693 (3) | 0.0336 (14) | |
C55 | 0.4574 (4) | 0.3739 (4) | 0.2293 (3) | 0.0250 (12) | |
H55A | 0.419037 | 0.428320 | 0.259185 | 0.030* | |
H55B | 0.411642 | 0.360632 | 0.201278 | 0.030* | |
C56 | 0.4762 (4) | 0.3030 (4) | 0.2925 (3) | 0.0268 (13) | |
C57 | 0.4816 (4) | 0.3214 (4) | 0.3696 (3) | 0.0265 (13) | |
C58 | 0.4910 (4) | 0.2568 (4) | 0.4308 (3) | 0.0237 (12) | |
C59 | 0.4939 (4) | 0.1740 (4) | 0.4127 (3) | 0.0278 (13) | |
H59 | 0.500697 | 0.129658 | 0.453500 | 0.033* | |
C60 | 0.4875 (4) | 0.1535 (4) | 0.3379 (3) | 0.0279 (13) | |
C61 | 0.4789 (4) | 0.2194 (4) | 0.2794 (3) | 0.0273 (13) | |
H61 | 0.474624 | 0.206430 | 0.227689 | 0.033* | |
C62 | 0.4883 (4) | 0.0627 (4) | 0.3184 (3) | 0.0317 (14) | |
C63 | 0.5104 (6) | −0.0031 (4) | 0.3858 (4) | 0.0529 (19) | |
H63A | 0.581241 | −0.011278 | 0.387297 | 0.079* | |
H63B | 0.501760 | −0.058150 | 0.374324 | 0.079* | |
H63C | 0.462314 | 0.017930 | 0.439093 | 0.079* | |
C64 | 0.5685 (5) | 0.0324 (4) | 0.2348 (4) | 0.0470 (17) | |
H64A | 0.637941 | 0.026342 | 0.238734 | 0.071* | |
H64B | 0.554565 | 0.075183 | 0.191621 | 0.071* | |
H64C | 0.563692 | −0.023305 | 0.221167 | 0.071* | |
C65 | 0.3792 (5) | 0.0667 (5) | 0.3133 (5) | 0.0542 (19) | |
H65A | 0.377103 | 0.008927 | 0.302639 | 0.081* | |
H65B | 0.363747 | 0.106344 | 0.268451 | 0.081* | |
H65C | 0.327919 | 0.087210 | 0.365485 | 0.081* | |
C66 | 0.4956 (4) | 0.2767 (4) | 0.5147 (3) | 0.0236 (12) | |
H66A | 0.526161 | 0.222132 | 0.540974 | 0.028* | |
H66B | 0.541803 | 0.314598 | 0.506760 | 0.028* | |
C8A | 0.0581 (5) | 0.2834 (6) | 0.7389 (6) | 0.076 (3) | |
H8AA | 0.033974 | 0.344125 | 0.754687 | 0.114* | |
H8AB | 0.017935 | 0.249884 | 0.779714 | 0.114* | |
H8AC | 0.049485 | 0.278745 | 0.684703 | 0.114* | |
C9A | 0.1732 (8) | 0.2558 (7) | 0.8231 (5) | 0.096 (4) | |
H9AA | 0.244723 | 0.236036 | 0.825422 | 0.144* | |
H9AB | 0.132802 | 0.219846 | 0.860239 | 0.144* | |
H9AC | 0.143905 | 0.316079 | 0.840189 | 0.144* | |
C10A | 0.2097 (7) | 0.1552 (5) | 0.7153 (6) | 0.091 (3) | |
H10A | 0.205410 | 0.147067 | 0.660393 | 0.137* | |
H10B | 0.167911 | 0.122905 | 0.756234 | 0.137* | |
H10C | 0.281691 | 0.134049 | 0.716264 | 0.137* | |
C19A | −0.1913 (6) | 0.7071 (9) | 0.5385 (6) | 0.075 (4) | 0.743 (9) |
H19A | −0.175581 | 0.763124 | 0.529438 | 0.113* | 0.743 (9) |
H19B | −0.265771 | 0.715860 | 0.561998 | 0.113* | 0.743 (9) |
H19C | −0.168220 | 0.677589 | 0.485905 | 0.113* | 0.743 (9) |
C20A | −0.1767 (6) | 0.7037 (8) | 0.6789 (5) | 0.064 (4) | 0.743 (9) |
H20A | −0.157853 | 0.666074 | 0.723813 | 0.097* | 0.743 (9) |
H20B | −0.251954 | 0.725231 | 0.692455 | 0.097* | 0.743 (9) |
H20C | −0.146602 | 0.752491 | 0.671219 | 0.097* | 0.743 (9) |
C21A | −0.1584 (7) | 0.5651 (6) | 0.6155 (9) | 0.089 (5) | 0.743 (9) |
H21A | −0.135582 | 0.533838 | 0.563866 | 0.133* | 0.743 (9) |
H21B | −0.232750 | 0.573569 | 0.639685 | 0.133* | 0.743 (9) |
H21C | −0.121868 | 0.531655 | 0.653996 | 0.133* | 0.743 (9) |
C30 | 0.0037 (6) | 0.9569 (7) | 0.2566 (10) | 0.097 (4) | 0.842 (12) |
H30A | −0.036727 | 1.009726 | 0.235744 | 0.146* | 0.842 (12) |
H30B | 0.004769 | 0.907015 | 0.227932 | 0.146* | 0.842 (12) |
H30C | −0.027616 | 0.950283 | 0.315800 | 0.146* | 0.842 (12) |
C31 | 0.1204 (9) | 1.0458 (6) | 0.2729 (7) | 0.080 (4) | 0.842 (12) |
H31A | 0.193305 | 1.044149 | 0.260613 | 0.120* | 0.842 (12) |
H31B | 0.085359 | 1.096240 | 0.245326 | 0.120* | 0.842 (12) |
H31C | 0.088222 | 1.049572 | 0.332511 | 0.120* | 0.842 (12) |
C32 | 0.1540 (8) | 0.9726 (7) | 0.1431 (6) | 0.085 (4) | 0.842 (12) |
H32A | 0.225130 | 0.976794 | 0.128130 | 0.128* | 0.842 (12) |
H32B | 0.152045 | 0.922244 | 0.116924 | 0.128* | 0.842 (12) |
H32C | 0.110623 | 1.025005 | 0.124207 | 0.128* | 0.842 (12) |
C41A | 0.6096 (9) | 0.9082 (5) | −0.0409 (7) | 0.055 (3) | 0.664 (7) |
H41A | 0.535511 | 0.914171 | −0.027931 | 0.082* | 0.664 (7) |
H41B | 0.633851 | 0.933427 | −0.095548 | 0.082* | 0.664 (7) |
H41C | 0.622342 | 0.938173 | 0.000377 | 0.082* | 0.664 (7) |
C42A | 0.6624 (12) | 0.7633 (8) | −0.1100 (6) | 0.060 (3) | 0.664 (7) |
H42A | 0.705334 | 0.703811 | −0.109160 | 0.090* | 0.664 (7) |
H42B | 0.688034 | 0.791097 | −0.163032 | 0.090* | 0.664 (7) |
H42C | 0.590980 | 0.762812 | −0.102484 | 0.090* | 0.664 (7) |
C43A | 0.7839 (6) | 0.8098 (8) | −0.0606 (7) | 0.065 (3) | 0.664 (7) |
H43A | 0.793274 | 0.844677 | −0.021334 | 0.098* | 0.664 (7) |
H43B | 0.807454 | 0.832533 | −0.116619 | 0.098* | 0.664 (7) |
H43C | 0.824096 | 0.749817 | −0.056833 | 0.098* | 0.664 (7) |
C52 | 0.6292 (11) | 0.4240 (7) | −0.1225 (6) | 0.073 (4) | 0.690 (7) |
H52A | 0.562093 | 0.458099 | −0.089661 | 0.110* | 0.690 (7) |
H52B | 0.620385 | 0.399442 | −0.169227 | 0.110* | 0.690 (7) |
H52C | 0.675725 | 0.461137 | −0.143011 | 0.110* | 0.690 (7) |
C53 | 0.6326 (9) | 0.2744 (6) | −0.0705 (6) | 0.050 (2) | 0.690 (7) |
H53A | 0.617440 | 0.247973 | −0.015284 | 0.075* | 0.690 (7) |
H53B | 0.684105 | 0.231737 | −0.109434 | 0.075* | 0.690 (7) |
H53C | 0.569363 | 0.294185 | −0.087634 | 0.075* | 0.690 (7) |
C54 | 0.7929 (7) | 0.3152 (8) | −0.1062 (7) | 0.061 (2) | 0.690 (7) |
H54A | 0.826445 | 0.361423 | −0.110819 | 0.091* | 0.690 (7) |
H54B | 0.807485 | 0.292365 | −0.160984 | 0.091* | 0.690 (7) |
H54C | 0.819403 | 0.268771 | −0.070230 | 0.091* | 0.690 (7) |
C19 | −0.1899 (18) | 0.7467 (8) | 0.5945 (18) | 0.052 (4) | 0.257 (9) |
H19D | −0.176911 | 0.777550 | 0.635045 | 0.078* | 0.257 (9) |
H19E | −0.264193 | 0.754053 | 0.606937 | 0.078* | 0.257 (9) |
H19F | −0.164067 | 0.770077 | 0.539235 | 0.078* | 0.257 (9) |
C20 | −0.1627 (18) | 0.6084 (16) | 0.6836 (9) | 0.042 (4) | 0.257 (9) |
H20D | −0.128135 | 0.625444 | 0.718713 | 0.063* | 0.257 (9) |
H20E | −0.139942 | 0.545589 | 0.677946 | 0.063* | 0.257 (9) |
H20F | −0.237462 | 0.626649 | 0.708604 | 0.063* | 0.257 (9) |
C21 | −0.1669 (16) | 0.6019 (14) | 0.5415 (12) | 0.030 (4) | 0.257 (9) |
H21D | −0.175730 | 0.637601 | 0.492701 | 0.046* | 0.257 (9) |
H21E | −0.231866 | 0.588458 | 0.571591 | 0.046* | 0.257 (9) |
H21F | −0.112930 | 0.548099 | 0.524327 | 0.046* | 0.257 (9) |
C30A | 0.084 (4) | 0.944 (3) | 0.168 (2) | 0.085 (4) | 0.158 (12) |
H30D | 0.038818 | 0.995972 | 0.150747 | 0.128* | 0.158 (12) |
H30E | 0.146563 | 0.923954 | 0.122742 | 0.128* | 0.158 (12) |
H30F | 0.047488 | 0.898253 | 0.182885 | 0.128* | 0.158 (12) |
C31A | 0.012 (2) | 0.976 (3) | 0.317 (2) | 0.097 (4) | 0.158 (12) |
H31D | 0.028041 | 0.988920 | 0.366209 | 0.146* | 0.158 (12) |
H31E | −0.042236 | 1.024892 | 0.305427 | 0.146* | 0.158 (12) |
H31F | −0.011706 | 0.923919 | 0.327634 | 0.146* | 0.158 (12) |
C32A | 0.150 (4) | 1.044 (2) | 0.237 (4) | 0.080 (4) | 0.158 (12) |
H32D | 0.165354 | 1.049203 | 0.288401 | 0.120* | 0.158 (12) |
H32E | 0.212281 | 1.039923 | 0.190677 | 0.120* | 0.158 (12) |
H32F | 0.096079 | 1.095670 | 0.229082 | 0.120* | 0.158 (12) |
C41 | 0.5616 (11) | 0.8642 (14) | −0.0548 (13) | 0.055 (3) | 0.336 (7) |
H41D | 0.527449 | 0.823372 | −0.065293 | 0.082* | 0.336 (7) |
H41E | 0.573435 | 0.903377 | −0.102454 | 0.082* | 0.336 (7) |
H41F | 0.517668 | 0.897641 | −0.005900 | 0.082* | 0.336 (7) |
C42 | 0.734 (2) | 0.7616 (14) | −0.1145 (10) | 0.060 (3) | 0.336 (7) |
H42D | 0.804029 | 0.737868 | −0.108904 | 0.090* | 0.336 (7) |
H42E | 0.736827 | 0.798844 | −0.163959 | 0.090* | 0.336 (7) |
H42F | 0.706080 | 0.714289 | −0.119355 | 0.090* | 0.336 (7) |
C43 | 0.7004 (17) | 0.8900 (11) | −0.0224 (13) | 0.065 (3) | 0.336 (7) |
H43D | 0.651072 | 0.918959 | 0.027280 | 0.098* | 0.336 (7) |
H43E | 0.768999 | 0.868965 | −0.013892 | 0.098* | 0.336 (7) |
H43F | 0.702831 | 0.930799 | −0.069215 | 0.098* | 0.336 (7) |
O7 | 0.9142 (15) | 0.3013 (12) | 0.1002 (7) | 0.185 (3) | 0.087 (12) |
C68 | 0.8805 (9) | 0.2727 (7) | 0.1788 (6) | 0.185 (3) | |
H68 | 0.906329 | 0.294449 | 0.124941 | 0.222* | 0.913 (12) |
C69 | 0.9363 (7) | 0.2636 (8) | 0.2380 (8) | 0.185 (3) | |
H69 | 1.000317 | 0.277572 | 0.224554 | 0.222* | |
C70 | 0.8925 (9) | 0.2335 (8) | 0.3159 (7) | 0.185 (3) | |
H70 | 0.926712 | 0.227068 | 0.357248 | 0.222* | |
C71 | 0.7999 (10) | 0.2127 (7) | 0.3343 (6) | 0.185 (3) | |
H71 | 0.770762 | 0.193003 | 0.388333 | 0.222* | 0.087 (12) |
C72 | 0.7510 (7) | 0.2200 (8) | 0.2771 (8) | 0.185 (3) | |
H72 | 0.688259 | 0.204121 | 0.290495 | 0.222* | |
C73 | 0.7899 (9) | 0.2500 (8) | 0.1999 (7) | 0.185 (3) | |
H73 | 0.753668 | 0.255210 | 0.160082 | 0.222* | |
C67 | 1.0079 (18) | 0.3281 (16) | 0.0792 (11) | 0.185 (3) | 0.087 (12) |
H67A | 1.024540 | 0.347320 | 0.021327 | 0.277* | 0.087 (12) |
H67B | 0.998461 | 0.375679 | 0.114381 | 0.277* | 0.087 (12) |
H67C | 1.064345 | 0.279394 | 0.087450 | 0.277* | 0.087 (12) |
O7A | 0.7687 (9) | 0.1643 (11) | 0.4050 (7) | 0.222 (8) | 0.913 (12) |
C67A | 0.8109 (14) | 0.1541 (14) | 0.4771 (11) | 0.185 (3) | 0.913 (12) |
H67D | 0.884800 | 0.149786 | 0.457592 | 0.277* | 0.913 (12) |
H67E | 0.800054 | 0.101616 | 0.508530 | 0.277* | 0.913 (12) |
H67F | 0.775335 | 0.204287 | 0.512592 | 0.277* | 0.913 (12) |
C52A | 0.5751 (16) | 0.3862 (18) | −0.0957 (15) | 0.073 (4) | 0.310 (7) |
H52D | 0.523421 | 0.357222 | −0.063055 | 0.110* | 0.310 (7) |
H52E | 0.590007 | 0.375097 | −0.154261 | 0.110* | 0.310 (7) |
H52F | 0.548592 | 0.448538 | −0.086619 | 0.110* | 0.310 (7) |
C54A | 0.7598 (16) | 0.3864 (16) | −0.1302 (13) | 0.061 (2) | 0.310 (7) |
H54D | 0.734314 | 0.449139 | −0.136569 | 0.091* | 0.310 (7) |
H54E | 0.779442 | 0.359453 | −0.183790 | 0.091* | 0.310 (7) |
H54F | 0.820037 | 0.373096 | −0.109286 | 0.091* | 0.310 (7) |
C53A | 0.7158 (19) | 0.2564 (9) | −0.0724 (12) | 0.050 (2) | 0.310 (7) |
H53D | 0.773865 | 0.238520 | −0.048607 | 0.075* | 0.310 (7) |
H53E | 0.739353 | 0.238189 | −0.129774 | 0.075* | 0.310 (7) |
H53F | 0.661542 | 0.229522 | −0.040829 | 0.075* | 0.310 (7) |
U11 | U22 | U33 | U12 | U13 | U23 | |
O1 | 0.0206 (19) | 0.037 (2) | 0.019 (2) | −0.0128 (17) | −0.0002 (16) | 0.0048 (17) |
O2 | 0.0177 (18) | 0.045 (3) | 0.022 (2) | −0.0110 (18) | −0.0043 (16) | 0.0093 (18) |
O3 | 0.026 (2) | 0.064 (3) | 0.032 (2) | −0.009 (2) | −0.0036 (19) | 0.025 (2) |
O4 | 0.0199 (19) | 0.040 (2) | 0.020 (2) | −0.0141 (19) | −0.0035 (16) | 0.0062 (17) |
O5 | 0.047 (3) | 0.050 (3) | 0.015 (2) | −0.028 (2) | −0.0074 (19) | 0.0112 (18) |
O6 | 0.054 (3) | 0.037 (3) | 0.017 (2) | −0.026 (2) | −0.0035 (19) | 0.0028 (18) |
C1 | 0.027 (3) | 0.047 (4) | 0.012 (3) | −0.016 (3) | −0.008 (2) | 0.005 (2) |
C2 | 0.018 (3) | 0.041 (4) | 0.013 (3) | −0.012 (2) | −0.007 (2) | 0.004 (2) |
C3 | 0.025 (3) | 0.035 (3) | 0.016 (3) | −0.012 (3) | −0.010 (2) | 0.007 (2) |
C4 | 0.021 (3) | 0.043 (4) | 0.018 (3) | −0.010 (3) | −0.006 (2) | 0.005 (3) |
C5 | 0.014 (2) | 0.042 (4) | 0.018 (3) | −0.006 (2) | −0.004 (2) | 0.005 (2) |
C6 | 0.020 (3) | 0.042 (4) | 0.013 (3) | −0.007 (3) | −0.004 (2) | 0.002 (2) |
C7 | 0.018 (3) | 0.044 (4) | 0.034 (3) | −0.015 (3) | −0.004 (2) | 0.009 (3) |
C11 | 0.020 (3) | 0.039 (4) | 0.016 (3) | −0.011 (2) | 0.000 (2) | 0.000 (2) |
C12 | 0.021 (3) | 0.031 (3) | 0.019 (3) | −0.008 (2) | −0.004 (2) | 0.000 (2) |
C13 | 0.015 (3) | 0.037 (3) | 0.021 (3) | −0.010 (2) | −0.002 (2) | 0.001 (2) |
C14 | 0.024 (3) | 0.035 (3) | 0.022 (3) | −0.013 (3) | −0.007 (2) | 0.004 (2) |
C15 | 0.022 (3) | 0.044 (4) | 0.025 (3) | −0.007 (3) | −0.008 (2) | −0.001 (3) |
C16 | 0.018 (3) | 0.043 (4) | 0.022 (3) | −0.007 (3) | −0.007 (2) | −0.001 (3) |
C17 | 0.021 (3) | 0.042 (4) | 0.020 (3) | −0.007 (3) | 0.000 (2) | −0.001 (3) |
C18 | 0.024 (3) | 0.054 (4) | 0.028 (3) | −0.015 (3) | −0.005 (3) | 0.004 (3) |
C22 | 0.025 (3) | 0.040 (4) | 0.015 (3) | −0.010 (3) | −0.005 (2) | 0.002 (2) |
C23 | 0.020 (3) | 0.035 (3) | 0.019 (3) | −0.006 (2) | −0.005 (2) | 0.000 (2) |
C24 | 0.022 (3) | 0.040 (4) | 0.016 (3) | −0.004 (3) | −0.004 (2) | −0.003 (2) |
C25 | 0.025 (3) | 0.041 (4) | 0.029 (3) | −0.017 (3) | −0.004 (3) | −0.003 (3) |
C26 | 0.018 (3) | 0.027 (3) | 0.056 (4) | −0.004 (3) | −0.004 (3) | −0.005 (3) |
C27 | 0.025 (3) | 0.040 (4) | 0.077 (5) | −0.013 (3) | −0.010 (3) | 0.001 (4) |
C28 | 0.025 (3) | 0.041 (4) | 0.041 (4) | −0.013 (3) | −0.005 (3) | −0.004 (3) |
C29 | 0.037 (4) | 0.047 (5) | 0.172 (9) | −0.008 (4) | −0.038 (5) | 0.018 (6) |
C33 | 0.019 (3) | 0.042 (4) | 0.026 (3) | −0.012 (3) | −0.005 (2) | −0.005 (3) |
C34 | 0.018 (3) | 0.034 (3) | 0.020 (3) | −0.009 (2) | −0.006 (2) | −0.001 (2) |
C35 | 0.021 (3) | 0.034 (3) | 0.021 (3) | −0.014 (2) | −0.007 (2) | 0.006 (2) |
C36 | 0.015 (2) | 0.027 (3) | 0.019 (3) | −0.008 (2) | −0.003 (2) | 0.001 (2) |
C37 | 0.022 (3) | 0.038 (4) | 0.020 (3) | −0.015 (3) | −0.002 (2) | −0.005 (2) |
C38 | 0.029 (3) | 0.030 (3) | 0.023 (3) | −0.018 (3) | −0.007 (2) | 0.003 (2) |
C39 | 0.022 (3) | 0.031 (3) | 0.030 (3) | −0.008 (2) | −0.006 (2) | 0.002 (3) |
C40 | 0.050 (4) | 0.052 (4) | 0.023 (3) | −0.023 (3) | −0.007 (3) | 0.011 (3) |
C44 | 0.022 (3) | 0.033 (3) | 0.023 (3) | −0.012 (2) | −0.003 (2) | −0.003 (2) |
C45 | 0.017 (3) | 0.032 (3) | 0.022 (3) | −0.008 (2) | −0.006 (2) | 0.002 (2) |
C46 | 0.024 (3) | 0.037 (3) | 0.014 (3) | −0.013 (3) | −0.003 (2) | 0.004 (2) |
C47 | 0.023 (3) | 0.029 (3) | 0.019 (3) | −0.009 (2) | −0.006 (2) | 0.008 (2) |
C48 | 0.023 (3) | 0.032 (3) | 0.023 (3) | −0.012 (2) | −0.010 (2) | 0.006 (2) |
C49 | 0.017 (3) | 0.032 (3) | 0.024 (3) | −0.001 (2) | −0.008 (2) | −0.001 (2) |
C50 | 0.017 (3) | 0.029 (3) | 0.022 (3) | −0.006 (2) | 0.001 (2) | −0.001 (2) |
C51 | 0.030 (3) | 0.044 (3) | 0.026 (3) | −0.010 (3) | −0.006 (3) | −0.005 (3) |
C55 | 0.022 (3) | 0.034 (3) | 0.022 (3) | −0.011 (2) | −0.007 (2) | 0.002 (2) |
C56 | 0.027 (3) | 0.039 (4) | 0.021 (3) | −0.018 (3) | −0.008 (2) | 0.006 (3) |
C57 | 0.023 (3) | 0.038 (4) | 0.019 (3) | −0.018 (3) | 0.002 (2) | 0.000 (2) |
C58 | 0.018 (3) | 0.035 (3) | 0.018 (3) | −0.012 (2) | −0.001 (2) | −0.001 (2) |
C59 | 0.027 (3) | 0.035 (3) | 0.023 (3) | −0.011 (3) | −0.008 (2) | 0.006 (3) |
C60 | 0.025 (3) | 0.034 (3) | 0.025 (3) | −0.011 (3) | −0.006 (2) | 0.001 (3) |
C61 | 0.025 (3) | 0.039 (4) | 0.020 (3) | −0.012 (3) | −0.007 (2) | 0.003 (3) |
C62 | 0.032 (3) | 0.035 (4) | 0.025 (3) | −0.008 (3) | −0.006 (3) | 0.005 (3) |
C63 | 0.075 (5) | 0.041 (4) | 0.049 (4) | −0.024 (4) | −0.023 (4) | 0.011 (3) |
C64 | 0.066 (5) | 0.038 (4) | 0.038 (4) | −0.017 (4) | −0.012 (3) | −0.003 (3) |
C65 | 0.058 (5) | 0.048 (5) | 0.069 (5) | −0.020 (4) | −0.033 (4) | 0.010 (4) |
C66 | 0.019 (3) | 0.037 (3) | 0.016 (3) | −0.011 (2) | −0.006 (2) | 0.007 (2) |
C8A | 0.036 (4) | 0.087 (6) | 0.106 (7) | −0.035 (4) | −0.021 (4) | 0.048 (5) |
C9A | 0.100 (7) | 0.171 (10) | 0.064 (5) | −0.103 (8) | −0.052 (5) | 0.065 (6) |
C10A | 0.058 (5) | 0.061 (5) | 0.119 (8) | −0.031 (4) | 0.041 (5) | −0.003 (5) |
C19A | 0.015 (4) | 0.142 (12) | 0.053 (7) | −0.008 (6) | −0.009 (4) | 0.022 (7) |
C20A | 0.019 (4) | 0.119 (10) | 0.040 (6) | 0.007 (5) | −0.003 (4) | −0.022 (6) |
C21A | 0.030 (6) | 0.072 (8) | 0.153 (14) | −0.031 (6) | 0.008 (7) | −0.005 (8) |
C30 | 0.047 (5) | 0.071 (7) | 0.172 (11) | −0.020 (5) | −0.044 (6) | 0.054 (8) |
C31 | 0.079 (8) | 0.051 (6) | 0.088 (10) | −0.013 (5) | −0.004 (7) | 0.019 (6) |
C32 | 0.065 (7) | 0.085 (8) | 0.108 (10) | −0.023 (6) | −0.038 (7) | 0.041 (7) |
C41A | 0.064 (7) | 0.051 (7) | 0.044 (6) | −0.019 (5) | −0.010 (5) | 0.015 (5) |
C42A | 0.097 (10) | 0.061 (6) | 0.018 (4) | −0.024 (8) | −0.014 (7) | 0.017 (4) |
C43A | 0.039 (5) | 0.077 (8) | 0.065 (7) | −0.025 (5) | 0.003 (5) | 0.039 (6) |
C52 | 0.119 (12) | 0.057 (9) | 0.025 (6) | 0.005 (7) | −0.021 (7) | −0.004 (5) |
C53 | 0.073 (7) | 0.049 (4) | 0.027 (4) | −0.014 (5) | −0.012 (5) | −0.010 (4) |
C54 | 0.061 (2) | 0.061 (2) | 0.061 (2) | −0.0164 (6) | −0.0174 (7) | −0.00123 (15) |
C19 | 0.052 (4) | 0.052 (4) | 0.052 (4) | −0.0140 (12) | −0.0149 (12) | −0.0010 (2) |
C20 | 0.042 (4) | 0.042 (4) | 0.042 (4) | −0.0114 (11) | −0.0121 (12) | −0.0008 (2) |
C21 | 0.030 (4) | 0.030 (4) | 0.030 (4) | −0.0082 (11) | −0.0087 (11) | −0.0006 (2) |
C30A | 0.065 (7) | 0.085 (8) | 0.108 (10) | −0.023 (6) | −0.038 (7) | 0.041 (7) |
C31A | 0.047 (5) | 0.071 (7) | 0.172 (11) | −0.020 (5) | −0.044 (6) | 0.054 (8) |
C32A | 0.079 (8) | 0.051 (6) | 0.088 (10) | −0.013 (5) | −0.004 (7) | 0.019 (6) |
C41 | 0.064 (7) | 0.051 (7) | 0.044 (6) | −0.019 (5) | −0.010 (5) | 0.015 (5) |
C42 | 0.097 (10) | 0.061 (6) | 0.018 (4) | −0.024 (8) | −0.014 (7) | 0.017 (4) |
C43 | 0.039 (5) | 0.077 (8) | 0.065 (7) | −0.025 (5) | 0.003 (5) | 0.039 (6) |
O7 | 0.167 (7) | 0.241 (8) | 0.157 (6) | −0.055 (6) | −0.045 (5) | −0.062 (6) |
C68 | 0.167 (7) | 0.241 (8) | 0.157 (6) | −0.055 (6) | −0.045 (5) | −0.062 (6) |
C69 | 0.167 (7) | 0.241 (8) | 0.157 (6) | −0.055 (6) | −0.045 (5) | −0.062 (6) |
C70 | 0.167 (7) | 0.241 (8) | 0.157 (6) | −0.055 (6) | −0.045 (5) | −0.062 (6) |
C71 | 0.167 (7) | 0.241 (8) | 0.157 (6) | −0.055 (6) | −0.045 (5) | −0.062 (6) |
C72 | 0.167 (7) | 0.241 (8) | 0.157 (6) | −0.055 (6) | −0.045 (5) | −0.062 (6) |
C73 | 0.167 (7) | 0.241 (8) | 0.157 (6) | −0.055 (6) | −0.045 (5) | −0.062 (6) |
C67 | 0.167 (7) | 0.241 (8) | 0.157 (6) | −0.055 (6) | −0.045 (5) | −0.062 (6) |
O7A | 0.121 (9) | 0.35 (2) | 0.137 (9) | 0.009 (10) | −0.046 (7) | 0.070 (11) |
C67A | 0.167 (7) | 0.241 (8) | 0.157 (6) | −0.055 (6) | −0.045 (5) | −0.062 (6) |
C52A | 0.119 (12) | 0.057 (9) | 0.025 (6) | 0.005 (7) | −0.021 (7) | −0.004 (5) |
C54A | 0.061 (2) | 0.061 (2) | 0.061 (2) | −0.0164 (6) | −0.0174 (7) | −0.00123 (15) |
C53A | 0.073 (7) | 0.049 (4) | 0.027 (4) | −0.014 (5) | −0.012 (5) | −0.010 (4) |
O1—H1 | 0.8400 | C62—C64 | 1.551 (8) |
O1—C1 | 1.387 (6) | C62—C65 | 1.553 (8) |
O2—H2 | 0.8400 | C63—H63A | 0.9800 |
O2—C13 | 1.378 (6) | C63—H63B | 0.9800 |
O3—H3 | 0.8400 | C63—H63C | 0.9800 |
O3—C24 | 1.393 (7) | C64—H64A | 0.9800 |
O4—H4 | 0.8400 | C64—H64B | 0.9800 |
O4—C35 | 1.382 (6) | C64—H64C | 0.9800 |
O5—H5 | 0.8400 | C65—H65A | 0.9800 |
O5—C46 | 1.386 (6) | C65—H65B | 0.9800 |
O6—H6 | 0.8400 | C65—H65C | 0.9800 |
O6—C57 | 1.371 (7) | C66—H66A | 0.9900 |
C1—C2 | 1.389 (8) | C66—H66B | 0.9900 |
C1—C6 | 1.409 (7) | C8A—H8AA | 0.9800 |
C2—C3 | 1.409 (7) | C8A—H8AB | 0.9800 |
C2—C66 | 1.507 (7) | C8A—H8AC | 0.9800 |
C3—H3A | 0.9500 | C9A—H9AA | 0.9800 |
C3—C4 | 1.386 (7) | C9A—H9AB | 0.9800 |
C4—C5 | 1.383 (8) | C9A—H9AC | 0.9800 |
C4—C7 | 1.536 (7) | C10A—H10A | 0.9800 |
C5—H5A | 0.9500 | C10A—H10B | 0.9800 |
C5—C6 | 1.394 (7) | C10A—H10C | 0.9800 |
C6—C11 | 1.516 (8) | C19A—H19A | 0.9800 |
C7—C8A | 1.508 (8) | C19A—H19B | 0.9800 |
C7—C9A | 1.530 (9) | C19A—H19C | 0.9800 |
C7—C10A | 1.492 (9) | C20A—H20A | 0.9800 |
C11—H11A | 0.9900 | C20A—H20B | 0.9800 |
C11—H11B | 0.9900 | C20A—H20C | 0.9800 |
C11—C12 | 1.519 (7) | C21A—H21A | 0.9800 |
C12—C13 | 1.381 (7) | C21A—H21B | 0.9800 |
C12—C17 | 1.397 (7) | C21A—H21C | 0.9800 |
C13—C14 | 1.398 (7) | C30—H30A | 0.9800 |
C14—C15 | 1.398 (7) | C30—H30B | 0.9800 |
C14—C22 | 1.519 (7) | C30—H30C | 0.9800 |
C15—H15 | 0.9500 | C31—H31A | 0.9800 |
C15—C16 | 1.382 (8) | C31—H31B | 0.9800 |
C16—C17 | 1.404 (7) | C31—H31C | 0.9800 |
C16—C18 | 1.535 (6) | C32—H32A | 0.9800 |
C17—H17 | 0.9500 | C32—H32B | 0.9800 |
C18—C19A | 1.533 (7) | C32—H32C | 0.9800 |
C18—C20A | 1.551 (7) | C41A—H41A | 0.9800 |
C18—C21A | 1.509 (8) | C41A—H41B | 0.9800 |
C18—C19 | 1.512 (9) | C41A—H41C | 0.9800 |
C18—C20 | 1.535 (9) | C42A—H42A | 0.9800 |
C18—C21 | 1.556 (9) | C42A—H42B | 0.9800 |
C22—H22A | 0.9900 | C42A—H42C | 0.9800 |
C22—H22B | 0.9900 | C43A—H43A | 0.9800 |
C22—C23 | 1.517 (7) | C43A—H43B | 0.9800 |
C23—C24 | 1.380 (7) | C43A—H43C | 0.9800 |
C23—C28 | 1.388 (8) | C52—H52A | 0.9800 |
C24—C25 | 1.399 (8) | C52—H52B | 0.9800 |
C25—C26 | 1.373 (8) | C52—H52C | 0.9800 |
C25—C33 | 1.519 (7) | C53—H53A | 0.9800 |
C26—H26 | 0.9500 | C53—H53B | 0.9800 |
C26—C27 | 1.401 (8) | C53—H53C | 0.9800 |
C27—C28 | 1.390 (8) | C54—H54A | 0.9800 |
C27—C29 | 1.542 (9) | C54—H54B | 0.9800 |
C28—H28 | 0.9500 | C54—H54C | 0.9800 |
C29—C30 | 1.498 (8) | C19—H19D | 0.9800 |
C29—C31 | 1.549 (11) | C19—H19E | 0.9800 |
C29—C32 | 1.609 (11) | C19—H19F | 0.9800 |
C29—C30A | 1.506 (11) | C20—H20D | 0.9800 |
C29—C31A | 1.575 (14) | C20—H20E | 0.9800 |
C29—C32A | 1.554 (14) | C20—H20F | 0.9800 |
C33—H33A | 0.9900 | C21—H21D | 0.9800 |
C33—H33B | 0.9900 | C21—H21E | 0.9800 |
C33—C34 | 1.514 (7) | C21—H21F | 0.9800 |
C34—C35 | 1.392 (8) | C30A—H30D | 0.9800 |
C34—C39 | 1.393 (7) | C30A—H30E | 0.9800 |
C35—C36 | 1.415 (7) | C30A—H30F | 0.9800 |
C36—C37 | 1.382 (7) | C31A—H31D | 0.9800 |
C36—C44 | 1.516 (8) | C31A—H31E | 0.9800 |
C37—H37 | 0.9500 | C31A—H31F | 0.9800 |
C37—C38 | 1.387 (8) | C32A—H32D | 0.9800 |
C38—C39 | 1.388 (7) | C32A—H32E | 0.9800 |
C38—C40 | 1.527 (6) | C32A—H32F | 0.9800 |
C39—H39 | 0.9500 | C41—H41D | 0.9800 |
C40—C41A | 1.512 (8) | C41—H41E | 0.9800 |
C40—C42A | 1.537 (8) | C41—H41F | 0.9800 |
C40—C43A | 1.570 (8) | C42—H42D | 0.9800 |
C40—C41 | 1.557 (9) | C42—H42E | 0.9800 |
C40—C42 | 1.503 (10) | C42—H42F | 0.9800 |
C40—C43 | 1.533 (10) | C43—H43D | 0.9800 |
C44—H44A | 0.9900 | C43—H43E | 0.9800 |
C44—H44B | 0.9900 | C43—H43F | 0.9800 |
C44—C45 | 1.540 (7) | O7—C68 | 1.3581 |
C45—C46 | 1.385 (7) | O7—C67 | 1.4421 |
C45—C50 | 1.400 (7) | C68—H68 | 0.9500 |
C46—C47 | 1.387 (7) | C68—C69 | 1.4294 |
C47—C48 | 1.395 (7) | C68—C73 | 1.3665 |
C47—C55 | 1.521 (7) | C69—H69 | 0.9500 |
C48—H48 | 0.9500 | C69—C70 | 1.3874 |
C48—C49 | 1.389 (7) | C70—H70 | 0.9500 |
C49—C50 | 1.404 (7) | C70—C71 | 1.3805 |
C49—C51 | 1.524 (7) | C71—H71 | 0.9500 |
C50—H50 | 0.9500 | C71—C72 | 1.3330 |
C51—C52 | 1.520 (9) | C71—O7A | 1.392 (12) |
C51—C53 | 1.532 (9) | C72—H72 | 0.9500 |
C51—C54 | 1.552 (9) | C72—C73 | 1.3607 |
C51—C52A | 1.542 (15) | C73—H73 | 0.9500 |
C51—C54A | 1.535 (14) | C67—H67A | 0.9800 |
C51—C53A | 1.479 (14) | C67—H67B | 0.9800 |
C55—H55A | 0.9900 | C67—H67C | 0.9800 |
C55—H55B | 0.9900 | O7A—C67A | 1.495 (14) |
C55—C56 | 1.511 (8) | C67A—H67D | 0.9800 |
C56—C57 | 1.406 (7) | C67A—H67E | 0.9800 |
C56—C61 | 1.381 (8) | C67A—H67F | 0.9800 |
C57—C58 | 1.405 (8) | C52A—H52D | 0.9800 |
C58—C59 | 1.391 (8) | C52A—H52E | 0.9800 |
C58—C66 | 1.523 (7) | C52A—H52F | 0.9800 |
C59—H59 | 0.9500 | C54A—H54D | 0.9800 |
C59—C60 | 1.387 (7) | C54A—H54E | 0.9800 |
C60—C61 | 1.385 (8) | C54A—H54F | 0.9800 |
C60—C62 | 1.535 (7) | C53A—H53D | 0.9800 |
C61—H61 | 0.9500 | C53A—H53E | 0.9800 |
C62—C63 | 1.521 (8) | C53A—H53F | 0.9800 |
C1—O1—H1 | 109.5 | H64A—C64—H64B | 109.5 |
C13—O2—H2 | 109.5 | H64A—C64—H64C | 109.5 |
C24—O3—H3 | 109.5 | H64B—C64—H64C | 109.5 |
C35—O4—H4 | 109.5 | C62—C65—H65A | 109.5 |
C46—O5—H5 | 109.5 | C62—C65—H65B | 109.5 |
C57—O6—H6 | 109.5 | C62—C65—H65C | 109.5 |
O1—C1—C2 | 116.8 (5) | H65A—C65—H65B | 109.5 |
O1—C1—C6 | 120.7 (5) | H65A—C65—H65C | 109.5 |
C2—C1—C6 | 122.4 (5) | H65B—C65—H65C | 109.5 |
C1—C2—C3 | 117.1 (5) | C2—C66—C58 | 113.8 (4) |
C1—C2—C66 | 122.9 (5) | C2—C66—H66A | 108.8 |
C3—C2—C66 | 120.0 (5) | C2—C66—H66B | 108.8 |
C2—C3—H3A | 118.6 | C58—C66—H66A | 108.8 |
C4—C3—C2 | 122.9 (5) | C58—C66—H66B | 108.8 |
C4—C3—H3A | 118.6 | H66A—C66—H66B | 107.7 |
C3—C4—C7 | 122.2 (5) | C7—C8A—H8AA | 109.5 |
C5—C4—C3 | 117.3 (5) | C7—C8A—H8AB | 109.5 |
C5—C4—C7 | 120.5 (5) | C7—C8A—H8AC | 109.5 |
C4—C5—H5A | 118.3 | H8AA—C8A—H8AB | 109.5 |
C4—C5—C6 | 123.4 (5) | H8AA—C8A—H8AC | 109.5 |
C6—C5—H5A | 118.3 | H8AB—C8A—H8AC | 109.5 |
C1—C6—C11 | 122.6 (5) | C7—C9A—H9AA | 109.5 |
C5—C6—C1 | 116.9 (5) | C7—C9A—H9AB | 109.5 |
C5—C6—C11 | 120.5 (5) | C7—C9A—H9AC | 109.5 |
C8A—C7—C4 | 111.0 (5) | H9AA—C9A—H9AB | 109.5 |
C8A—C7—C9A | 104.5 (6) | H9AA—C9A—H9AC | 109.5 |
C9A—C7—C4 | 109.0 (5) | H9AB—C9A—H9AC | 109.5 |
C10A—C7—C4 | 113.8 (5) | C7—C10A—H10A | 109.5 |
C10A—C7—C8A | 111.6 (6) | C7—C10A—H10B | 109.5 |
C10A—C7—C9A | 106.5 (7) | C7—C10A—H10C | 109.5 |
C6—C11—H11A | 109.0 | H10A—C10A—H10B | 109.5 |
C6—C11—H11B | 109.0 | H10A—C10A—H10C | 109.5 |
C6—C11—C12 | 112.7 (4) | H10B—C10A—H10C | 109.5 |
H11A—C11—H11B | 107.8 | C18—C19A—H19A | 109.5 |
C12—C11—H11A | 109.0 | C18—C19A—H19B | 109.5 |
C12—C11—H11B | 109.0 | C18—C19A—H19C | 109.5 |
C13—C12—C11 | 121.8 (5) | H19A—C19A—H19B | 109.5 |
C13—C12—C17 | 118.5 (5) | H19A—C19A—H19C | 109.5 |
C17—C12—C11 | 119.6 (5) | H19B—C19A—H19C | 109.5 |
O2—C13—C12 | 116.9 (5) | C18—C20A—H20A | 109.5 |
O2—C13—C14 | 121.3 (4) | C18—C20A—H20B | 109.5 |
C12—C13—C14 | 121.8 (5) | C18—C20A—H20C | 109.5 |
C13—C14—C22 | 122.9 (5) | H20A—C20A—H20B | 109.5 |
C15—C14—C13 | 117.4 (5) | H20A—C20A—H20C | 109.5 |
C15—C14—C22 | 119.4 (5) | H20B—C20A—H20C | 109.5 |
C14—C15—H15 | 118.3 | C18—C21A—H21A | 109.5 |
C16—C15—C14 | 123.4 (5) | C18—C21A—H21B | 109.5 |
C16—C15—H15 | 118.3 | C18—C21A—H21C | 109.5 |
C15—C16—C17 | 116.7 (5) | H21A—C21A—H21B | 109.5 |
C15—C16—C18 | 122.7 (5) | H21A—C21A—H21C | 109.5 |
C17—C16—C18 | 120.6 (5) | H21B—C21A—H21C | 109.5 |
C12—C17—C16 | 122.1 (5) | C29—C30—H30A | 109.5 |
C12—C17—H17 | 118.9 | C29—C30—H30B | 109.5 |
C16—C17—H17 | 118.9 | C29—C30—H30C | 109.5 |
C16—C18—C20A | 109.5 (5) | H30A—C30—H30B | 109.5 |
C16—C18—C21 | 107.1 (9) | H30A—C30—H30C | 109.5 |
C19A—C18—C16 | 111.5 (5) | H30B—C30—H30C | 109.5 |
C19A—C18—C20A | 105.5 (7) | C29—C31—H31A | 109.5 |
C21A—C18—C16 | 109.1 (6) | C29—C31—H31B | 109.5 |
C21A—C18—C19A | 111.6 (8) | C29—C31—H31C | 109.5 |
C21A—C18—C20A | 109.7 (8) | H31A—C31—H31B | 109.5 |
C19—C18—C16 | 110.1 (10) | H31A—C31—H31C | 109.5 |
C19—C18—C20 | 114.9 (14) | H31B—C31—H31C | 109.5 |
C19—C18—C21 | 109.1 (13) | C29—C32—H32A | 109.5 |
C20—C18—C16 | 110.2 (10) | C29—C32—H32B | 109.5 |
C20—C18—C21 | 105.1 (12) | C29—C32—H32C | 109.5 |
C14—C22—H22A | 107.6 | H32A—C32—H32B | 109.5 |
C14—C22—H22B | 107.6 | H32A—C32—H32C | 109.5 |
H22A—C22—H22B | 107.0 | H32B—C32—H32C | 109.5 |
C23—C22—C14 | 119.0 (5) | C40—C41A—H41A | 109.5 |
C23—C22—H22A | 107.6 | C40—C41A—H41B | 109.5 |
C23—C22—H22B | 107.6 | C40—C41A—H41C | 109.5 |
C24—C23—C22 | 121.1 (5) | H41A—C41A—H41B | 109.5 |
C24—C23—C28 | 117.5 (5) | H41A—C41A—H41C | 109.5 |
C28—C23—C22 | 121.2 (5) | H41B—C41A—H41C | 109.5 |
O3—C24—C25 | 120.0 (5) | C40—C42A—H42A | 109.5 |
C23—C24—O3 | 117.4 (5) | C40—C42A—H42B | 109.5 |
C23—C24—C25 | 122.6 (5) | C40—C42A—H42C | 109.5 |
C24—C25—C33 | 122.8 (5) | H42A—C42A—H42B | 109.5 |
C26—C25—C24 | 116.8 (5) | H42A—C42A—H42C | 109.5 |
C26—C25—C33 | 120.4 (5) | H42B—C42A—H42C | 109.5 |
C25—C26—H26 | 118.0 | C40—C43A—H43A | 109.5 |
C25—C26—C27 | 124.0 (6) | C40—C43A—H43B | 109.5 |
C27—C26—H26 | 118.0 | C40—C43A—H43C | 109.5 |
C26—C27—C29 | 120.1 (6) | H43A—C43A—H43B | 109.5 |
C28—C27—C26 | 115.9 (6) | H43A—C43A—H43C | 109.5 |
C28—C27—C29 | 123.9 (5) | H43B—C43A—H43C | 109.5 |
C23—C28—C27 | 123.2 (5) | C51—C52—H52A | 109.5 |
C23—C28—H28 | 118.4 | C51—C52—H52B | 109.5 |
C27—C28—H28 | 118.4 | C51—C52—H52C | 109.5 |
C27—C29—C31 | 110.1 (7) | H52A—C52—H52B | 109.5 |
C27—C29—C32 | 109.7 (7) | H52A—C52—H52C | 109.5 |
C27—C29—C31A | 100.3 (16) | H52B—C52—H52C | 109.5 |
C27—C29—C32A | 112 (2) | C51—C53—H53A | 109.5 |
C30—C29—C27 | 113.9 (7) | C51—C53—H53B | 109.5 |
C30—C29—C31 | 114.9 (8) | C51—C53—H53C | 109.5 |
C30—C29—C32 | 104.5 (8) | H53A—C53—H53B | 109.5 |
C31—C29—C32 | 103.0 (7) | H53A—C53—H53C | 109.5 |
C30A—C29—C27 | 112.1 (17) | H53B—C53—H53C | 109.5 |
C30A—C29—C31A | 107.7 (17) | C51—C54—H54A | 109.5 |
C30A—C29—C32A | 118 (2) | C51—C54—H54B | 109.5 |
C32A—C29—C31A | 105 (2) | C51—C54—H54C | 109.5 |
C25—C33—H33A | 108.0 | H54A—C54—H54B | 109.5 |
C25—C33—H33B | 108.0 | H54A—C54—H54C | 109.5 |
H33A—C33—H33B | 107.2 | H54B—C54—H54C | 109.5 |
C34—C33—C25 | 117.3 (4) | C18—C19—H19D | 109.5 |
C34—C33—H33A | 108.0 | C18—C19—H19E | 109.5 |
C34—C33—H33B | 108.0 | C18—C19—H19F | 109.5 |
C35—C34—C33 | 121.0 (5) | H19D—C19—H19E | 109.5 |
C35—C34—C39 | 117.6 (5) | H19D—C19—H19F | 109.5 |
C39—C34—C33 | 121.4 (5) | H19E—C19—H19F | 109.5 |
O4—C35—C34 | 117.0 (5) | C18—C20—H20D | 109.5 |
O4—C35—C36 | 120.4 (5) | C18—C20—H20E | 109.5 |
C34—C35—C36 | 122.5 (5) | C18—C20—H20F | 109.5 |
C35—C36—C44 | 122.0 (5) | H20D—C20—H20E | 109.5 |
C37—C36—C35 | 116.6 (5) | H20D—C20—H20F | 109.5 |
C37—C36—C44 | 121.4 (5) | H20E—C20—H20F | 109.5 |
C36—C37—H37 | 118.4 | C18—C21—H21D | 109.5 |
C36—C37—C38 | 123.2 (5) | C18—C21—H21E | 109.5 |
C38—C37—H37 | 118.4 | C18—C21—H21F | 109.5 |
C37—C38—C39 | 118.0 (5) | H21D—C21—H21E | 109.5 |
C37—C38—C40 | 120.0 (5) | H21D—C21—H21F | 109.5 |
C39—C38—C40 | 121.9 (5) | H21E—C21—H21F | 109.5 |
C34—C39—H39 | 118.9 | C29—C30A—H30D | 109.5 |
C38—C39—C34 | 122.1 (5) | C29—C30A—H30E | 109.5 |
C38—C39—H39 | 118.9 | C29—C30A—H30F | 109.5 |
C38—C40—C42A | 109.3 (6) | H30D—C30A—H30E | 109.5 |
C38—C40—C43A | 107.2 (6) | H30D—C30A—H30F | 109.5 |
C38—C40—C41 | 105.1 (9) | H30E—C30A—H30F | 109.5 |
C38—C40—C43 | 107.0 (9) | C29—C31A—H31D | 109.5 |
C41A—C40—C38 | 116.2 (6) | C29—C31A—H31E | 109.5 |
C41A—C40—C42A | 113.2 (7) | C29—C31A—H31F | 109.5 |
C41A—C40—C43A | 106.1 (7) | H31D—C31A—H31E | 109.5 |
C42A—C40—C43A | 103.7 (8) | H31D—C31A—H31F | 109.5 |
C42—C40—C38 | 117.4 (10) | H31E—C31A—H31F | 109.5 |
C42—C40—C41 | 109.8 (14) | C29—C32A—H32D | 109.5 |
C42—C40—C43 | 116.5 (14) | C29—C32A—H32E | 109.5 |
C43—C40—C41 | 98.8 (13) | C29—C32A—H32F | 109.5 |
C36—C44—H44A | 108.9 | H32D—C32A—H32E | 109.5 |
C36—C44—H44B | 108.9 | H32D—C32A—H32F | 109.5 |
C36—C44—C45 | 113.6 (4) | H32E—C32A—H32F | 109.5 |
H44A—C44—H44B | 107.7 | C40—C41—H41D | 109.5 |
C45—C44—H44A | 108.9 | C40—C41—H41E | 109.5 |
C45—C44—H44B | 108.9 | C40—C41—H41F | 109.5 |
C46—C45—C44 | 122.0 (5) | H41D—C41—H41E | 109.5 |
C46—C45—C50 | 118.7 (5) | H41D—C41—H41F | 109.5 |
C50—C45—C44 | 119.3 (4) | H41E—C41—H41F | 109.5 |
O5—C46—C47 | 121.8 (4) | C40—C42—H42D | 109.5 |
C45—C46—O5 | 116.6 (4) | C40—C42—H42E | 109.5 |
C45—C46—C47 | 121.5 (5) | C40—C42—H42F | 109.5 |
C46—C47—C48 | 117.8 (5) | H42D—C42—H42E | 109.5 |
C46—C47—C55 | 121.8 (5) | H42D—C42—H42F | 109.5 |
C48—C47—C55 | 119.9 (4) | H42E—C42—H42F | 109.5 |
C47—C48—H48 | 118.4 | C40—C43—H43D | 109.5 |
C49—C48—C47 | 123.2 (5) | C40—C43—H43E | 109.5 |
C49—C48—H48 | 118.4 | C40—C43—H43F | 109.5 |
C48—C49—C50 | 116.6 (5) | H43D—C43—H43E | 109.5 |
C48—C49—C51 | 122.5 (5) | H43D—C43—H43F | 109.5 |
C50—C49—C51 | 120.8 (5) | H43E—C43—H43F | 109.5 |
C45—C50—C49 | 121.8 (5) | C68—O7—C67 | 116.7 |
C45—C50—H50 | 119.1 | O7—C68—C69 | 123.1 |
C49—C50—H50 | 119.1 | O7—C68—C73 | 117.0 |
C49—C51—C53 | 112.3 (5) | C69—C68—H68 | 120.1 |
C49—C51—C54 | 110.4 (6) | C73—C68—H68 | 120.1 |
C49—C51—C52A | 106.5 (10) | C73—C68—C69 | 119.9 |
C49—C51—C54A | 111.7 (10) | C68—C69—H69 | 121.6 |
C52—C51—C49 | 109.8 (6) | C70—C69—C68 | 116.7 |
C52—C51—C53 | 108.7 (7) | C70—C69—H69 | 121.6 |
C52—C51—C54 | 111.9 (8) | C69—C70—H70 | 119.5 |
C53—C51—C54 | 103.7 (7) | C71—C70—C69 | 121.0 |
C54A—C51—C52A | 108.5 (13) | C71—C70—H70 | 119.5 |
C53A—C51—C49 | 111.1 (9) | C70—C71—H71 | 119.7 |
C53A—C51—C52A | 114.1 (13) | C70—C71—O7A | 120.3 (11) |
C53A—C51—C54A | 105.1 (12) | C72—C71—C70 | 120.7 |
C47—C55—H55A | 107.8 | C72—C71—H71 | 119.7 |
C47—C55—H55B | 107.8 | C72—C71—O7A | 117.2 (12) |
H55A—C55—H55B | 107.1 | C71—C72—H72 | 119.6 |
C56—C55—C47 | 118.1 (4) | C71—C72—C73 | 120.8 |
C56—C55—H55A | 107.8 | C73—C72—H72 | 119.6 |
C56—C55—H55B | 107.8 | C68—C73—H73 | 119.6 |
C57—C56—C55 | 121.0 (5) | C72—C73—C68 | 120.8 |
C61—C56—C55 | 121.0 (5) | C72—C73—H73 | 119.6 |
C61—C56—C57 | 117.7 (5) | O7—C67—H67A | 109.5 |
O6—C57—C56 | 117.3 (5) | O7—C67—H67B | 109.5 |
O6—C57—C58 | 121.5 (5) | O7—C67—H67C | 109.5 |
C58—C57—C56 | 121.1 (5) | H67A—C67—H67B | 109.5 |
C57—C58—C66 | 121.3 (5) | H67A—C67—H67C | 109.5 |
C59—C58—C57 | 117.8 (5) | H67B—C67—H67C | 109.5 |
C59—C58—C66 | 120.9 (5) | C71—O7A—C67A | 124.0 (16) |
C58—C59—H59 | 118.6 | O7A—C67A—H67D | 109.5 |
C60—C59—C58 | 122.9 (5) | O7A—C67A—H67E | 109.5 |
C60—C59—H59 | 118.6 | O7A—C67A—H67F | 109.5 |
C59—C60—C62 | 123.0 (5) | H67D—C67A—H67E | 109.5 |
C61—C60—C59 | 117.1 (5) | H67D—C67A—H67F | 109.5 |
C61—C60—C62 | 119.9 (5) | H67E—C67A—H67F | 109.5 |
C56—C61—C60 | 123.4 (5) | C51—C52A—H52D | 109.5 |
C56—C61—H61 | 118.3 | C51—C52A—H52E | 109.5 |
C60—C61—H61 | 118.3 | C51—C52A—H52F | 109.5 |
C60—C62—C64 | 110.7 (5) | H52D—C52A—H52E | 109.5 |
C60—C62—C65 | 107.9 (5) | H52D—C52A—H52F | 109.5 |
C63—C62—C60 | 112.2 (5) | H52E—C52A—H52F | 109.5 |
C63—C62—C64 | 109.6 (5) | C51—C54A—H54D | 109.5 |
C63—C62—C65 | 107.2 (5) | C51—C54A—H54E | 109.5 |
C64—C62—C65 | 109.1 (5) | C51—C54A—H54F | 109.5 |
C62—C63—H63A | 109.5 | H54D—C54A—H54E | 109.5 |
C62—C63—H63B | 109.5 | H54D—C54A—H54F | 109.5 |
C62—C63—H63C | 109.5 | H54E—C54A—H54F | 109.5 |
H63A—C63—H63B | 109.5 | C51—C53A—H53D | 109.5 |
H63A—C63—H63C | 109.5 | C51—C53A—H53E | 109.5 |
H63B—C63—H63C | 109.5 | C51—C53A—H53F | 109.5 |
C62—C64—H64A | 109.5 | H53D—C53A—H53E | 109.5 |
C62—C64—H64B | 109.5 | H53D—C53A—H53F | 109.5 |
C62—C64—H64C | 109.5 | H53E—C53A—H53F | 109.5 |
O1—C1—C2—C3 | 176.4 (4) | C33—C34—C35—O4 | −1.3 (7) |
O1—C1—C2—C66 | −1.8 (7) | C33—C34—C35—C36 | −177.4 (4) |
O1—C1—C6—C5 | −175.7 (4) | C33—C34—C39—C38 | 177.9 (5) |
O1—C1—C6—C11 | 2.7 (7) | C34—C35—C36—C37 | −1.4 (7) |
O2—C13—C14—C15 | −178.5 (5) | C34—C35—C36—C44 | 175.5 (4) |
O2—C13—C14—C22 | 8.4 (8) | C35—C34—C39—C38 | −1.4 (8) |
O3—C24—C25—C26 | −179.7 (5) | C35—C36—C37—C38 | 0.4 (7) |
O3—C24—C25—C33 | 0.9 (8) | C35—C36—C44—C45 | 87.7 (6) |
O4—C35—C36—C37 | −177.4 (4) | C36—C37—C38—C39 | 0.0 (7) |
O4—C35—C36—C44 | −0.5 (7) | C36—C37—C38—C40 | 177.4 (5) |
O5—C46—C47—C48 | −177.6 (5) | C36—C44—C45—C46 | −85.9 (6) |
O5—C46—C47—C55 | 10.2 (8) | C36—C44—C45—C50 | 92.7 (6) |
O6—C57—C58—C59 | 179.8 (5) | C37—C36—C44—C45 | −95.6 (6) |
O6—C57—C58—C66 | 1.0 (8) | C37—C38—C39—C34 | 0.4 (8) |
C1—C2—C3—C4 | −0.1 (7) | C37—C38—C40—C41A | −178.7 (7) |
C1—C2—C66—C58 | −95.2 (6) | C37—C38—C40—C42A | 51.6 (8) |
C1—C6—C11—C12 | 91.9 (6) | C37—C38—C40—C43A | −60.2 (8) |
C2—C1—C6—C5 | 1.6 (7) | C37—C38—C40—C41 | 133.4 (11) |
C2—C1—C6—C11 | −179.9 (5) | C37—C38—C40—C42 | 11.0 (15) |
C2—C3—C4—C5 | 0.7 (8) | C37—C38—C40—C43 | −122.2 (10) |
C2—C3—C4—C7 | −176.1 (5) | C39—C34—C35—O4 | 178.0 (4) |
C3—C2—C66—C58 | 86.6 (6) | C39—C34—C35—C36 | 1.9 (7) |
C3—C4—C5—C6 | 0.0 (8) | C39—C38—C40—C41A | −1.4 (9) |
C3—C4—C7—C8A | −137.0 (6) | C39—C38—C40—C42A | −131.1 (8) |
C3—C4—C7—C9A | 108.5 (7) | C39—C38—C40—C43A | 117.0 (7) |
C3—C4—C7—C10A | −10.2 (8) | C39—C38—C40—C41 | −49.3 (11) |
C4—C5—C6—C1 | −1.0 (8) | C39—C38—C40—C42 | −171.7 (14) |
C4—C5—C6—C11 | −179.5 (5) | C39—C38—C40—C43 | 55.1 (11) |
C5—C4—C7—C8A | 46.3 (8) | C40—C38—C39—C34 | −176.9 (5) |
C5—C4—C7—C9A | −68.2 (8) | C44—C36—C37—C38 | −176.5 (4) |
C5—C4—C7—C10A | 173.2 (6) | C44—C45—C46—O5 | −4.6 (8) |
C5—C6—C11—C12 | −89.7 (6) | C44—C45—C46—C47 | 173.3 (5) |
C6—C1—C2—C3 | −1.0 (7) | C44—C45—C50—C49 | −177.4 (5) |
C6—C1—C2—C66 | −179.3 (5) | C45—C46—C47—C48 | 4.7 (8) |
C6—C11—C12—C13 | −83.7 (6) | C45—C46—C47—C55 | −167.5 (5) |
C6—C11—C12—C17 | 93.8 (6) | C46—C45—C50—C49 | 1.3 (8) |
C7—C4—C5—C6 | 176.8 (5) | C46—C47—C48—C49 | 0.0 (8) |
C11—C12—C13—O2 | −3.4 (8) | C46—C47—C55—C56 | −84.1 (7) |
C11—C12—C13—C14 | 175.9 (5) | C47—C48—C49—C50 | −3.8 (8) |
C11—C12—C17—C16 | −177.7 (5) | C47—C48—C49—C51 | 179.8 (5) |
C12—C13—C14—C15 | 2.2 (8) | C47—C55—C56—C57 | 95.7 (6) |
C12—C13—C14—C22 | −170.8 (5) | C47—C55—C56—C61 | −90.4 (6) |
C13—C12—C17—C16 | −0.1 (9) | C48—C47—C55—C56 | 103.9 (6) |
C13—C14—C15—C16 | −1.3 (9) | C48—C49—C50—C45 | 3.2 (8) |
C13—C14—C22—C23 | −83.5 (7) | C48—C49—C51—C52 | 103.6 (8) |
C14—C15—C16—C17 | −0.3 (9) | C48—C49—C51—C53 | −17.5 (8) |
C14—C15—C16—C18 | −178.5 (5) | C48—C49—C51—C54 | −132.6 (7) |
C14—C22—C23—C24 | 94.1 (6) | C48—C49—C51—C52A | 60.2 (13) |
C14—C22—C23—C28 | −90.5 (6) | C48—C49—C51—C54A | 178.5 (11) |
C15—C14—C22—C23 | 103.6 (6) | C48—C49—C51—C53A | −64.5 (12) |
C15—C16—C17—C12 | 1.1 (9) | C50—C45—C46—O5 | 176.8 (5) |
C15—C16—C18—C19A | −13.0 (9) | C50—C45—C46—C47 | −5.4 (8) |
C15—C16—C18—C20A | −129.3 (7) | C50—C49—C51—C52 | −72.6 (9) |
C15—C16—C18—C21A | 110.6 (8) | C50—C49—C51—C53 | 166.3 (6) |
C15—C16—C18—C19 | −63.4 (13) | C50—C49—C51—C54 | 51.1 (8) |
C15—C16—C18—C20 | 168.9 (11) | C50—C49—C51—C52A | −116.0 (13) |
C15—C16—C18—C21 | 55.1 (11) | C50—C49—C51—C54A | 2.3 (12) |
C17—C12—C13—O2 | 179.1 (5) | C50—C49—C51—C53A | 119.2 (12) |
C17—C12—C13—C14 | −1.6 (8) | C51—C49—C50—C45 | 179.6 (5) |
C17—C16—C18—C19A | 168.9 (7) | C55—C47—C48—C49 | 172.4 (5) |
C17—C16—C18—C20A | 52.6 (8) | C55—C56—C57—O6 | −5.3 (7) |
C17—C16—C18—C21A | −67.4 (9) | C55—C56—C57—C58 | 174.9 (5) |
C17—C16—C18—C19 | 118.6 (13) | C55—C56—C61—C60 | −174.6 (5) |
C17—C16—C18—C20 | −9.2 (12) | C56—C57—C58—C59 | −0.4 (7) |
C17—C16—C18—C21 | −123.0 (10) | C56—C57—C58—C66 | −179.2 (5) |
C18—C16—C17—C12 | 179.2 (5) | C57—C56—C61—C60 | −0.5 (8) |
C22—C14—C15—C16 | 172.1 (5) | C57—C58—C59—C60 | −0.4 (8) |
C22—C23—C24—O3 | −5.6 (7) | C57—C58—C66—C2 | 78.3 (6) |
C22—C23—C24—C25 | 172.9 (5) | C58—C59—C60—C61 | 0.7 (8) |
C22—C23—C28—C27 | −173.9 (6) | C58—C59—C60—C62 | −178.6 (5) |
C23—C24—C25—C26 | 1.8 (8) | C59—C58—C66—C2 | −100.5 (6) |
C23—C24—C25—C33 | −177.6 (5) | C59—C60—C61—C56 | −0.2 (8) |
C24—C23—C28—C27 | 1.7 (9) | C59—C60—C62—C63 | −7.2 (8) |
C24—C25—C26—C27 | 0.1 (9) | C59—C60—C62—C64 | −130.0 (6) |
C24—C25—C33—C34 | 80.6 (7) | C59—C60—C62—C65 | 110.7 (6) |
C25—C26—C27—C28 | −1.0 (10) | C61—C56—C57—O6 | −179.4 (5) |
C25—C26—C27—C29 | −176.6 (7) | C61—C56—C57—C58 | 0.9 (8) |
C25—C33—C34—C35 | −90.1 (6) | C61—C60—C62—C63 | 173.5 (5) |
C25—C33—C34—C39 | 90.7 (7) | C61—C60—C62—C64 | 50.7 (7) |
C26—C25—C33—C34 | −98.8 (7) | C61—C60—C62—C65 | −68.6 (7) |
C26—C27—C28—C23 | 0.1 (10) | C62—C60—C61—C56 | 179.1 (5) |
C26—C27—C29—C30 | 177.3 (9) | C66—C2—C3—C4 | 178.1 (5) |
C26—C27—C29—C31 | −52.0 (10) | C66—C58—C59—C60 | 178.4 (5) |
C26—C27—C29—C32 | 60.6 (9) | O7—C68—C69—C70 | −179.9 |
C26—C27—C29—C30A | 108 (2) | O7—C68—C73—C72 | 179.5 |
C26—C27—C29—C31A | −138 (2) | C68—C69—C70—C71 | 0.6 |
C26—C27—C29—C32A | −27 (2) | C69—C68—C73—C72 | 1.1 |
C28—C23—C24—O3 | 178.8 (5) | C69—C70—C71—C72 | 0.9 |
C28—C23—C24—C25 | −2.7 (8) | C69—C70—C71—O7A | 164.9 (12) |
C28—C27—C29—C30 | 2.1 (13) | C70—C71—C72—C73 | −1.5 |
C28—C27—C29—C31 | 132.8 (8) | C70—C71—O7A—C67A | 19 (2) |
C28—C27—C29—C32 | −114.6 (8) | C71—C72—C73—C68 | 0.5 |
C28—C27—C29—C30A | −68 (2) | C72—C71—O7A—C67A | −176.1 (13) |
C28—C27—C29—C31A | 47 (2) | C73—C68—C69—C70 | −1.6 |
C28—C27—C29—C32A | 158 (2) | C67—O7—C68—C69 | −3.7 |
C29—C27—C28—C23 | 175.4 (7) | C67—O7—C68—C73 | 177.9 |
C33—C25—C26—C27 | 179.6 (6) | O7A—C71—C72—C73 | −166.0 (12) |
Acknowledgements
The author thanks the PLGrid Infrastructure (PROMETHEUS, ACC Cyfronet, View Publication Stats AGH) for providing the computer facilities where the GAUSSIAN16 calculations were conducted.
Funding information
The author thanks the Polish National Science Centre for financial support (Sonata grant UMO-2016/21/D/ST4/0374).
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