research papers
The crystalline sponge method updated
aDepartment of Applied Chemistry, Graduate School of Engineering, The University of Tokyo, and ACCEL (JST), 7-3-1 Hongo, Bunkyo-ku, Tokyo 113-8656, Japan
*Correspondence e-mail: mfujita@appchem.t.u-tokyo.ac.jp
Crystalline sponges are porous metal complexes that can absorb and orient common organic molecules in their pores and make them observable by conventional X-ray structure analysis (crystalline sponge method). In this study, all of the steps in the crystalline sponge method, including sponge crystal preparation, pore–solvent exchange, guest soaking, data collection and crystallographic analysis, are carefully examined and thoroughly optimized to provide reliable and meaningful chemical information as chemical crystallography. Major improvements in the method have been made in the guest-soaking and data-collection steps. In the soaking step, obtaining a high site occupancy of the guest is particularly important, and dominant parameters for guest soaking (e.g. temperature, time, concentration, solvents) therefore have to be optimized for every sample compound. When standard conditions do not work, a high-throughput method is useful for efficiently optimizing the soaking conditions. The X-ray experiments are also carefully re-examined. Significant improvement of the guest data quality is achieved by complete data collection at high angle regions. The appropriate disorder treatment of the most flexible ZnI2 portions of the host framework and of the solvents filling the remaining void are also particularly important for obtaining better data quality. A benchmark test for the crystalline sponge method toward an achiral molecule is proposed with a guaiazulene guest, in which the guest structure (with ∼ 100% site occupancy) is refined without applying any restraints or constraints. The obtained data quality with Rint = 0.0279 and R1 = 0.0379 is comparable with that of current conventional crystallographic analysis for small molecules. Another benchmark test for this method toward a chiral molecule is also proposed with a santonin guest. The crystallographic data obtained [Rint = 0.0421, R1 = 0.0312, Flack (Parsons) = −0.0071 (11)] represents the potential ability of this method for reliable determination.
Keywords: crystalline sponge method; porous materials; metal–organic frameworks; chemical crystallography.
1. Introduction
As the study of molecules, chemistry is concerned with uncovering the molecular structures of compounds of interest. X-ray crystallographic analysis is the only method that provides direct information on molecular structures at the atomic level. However, this method has the intrinsic limitation that the target molecules must be crystalline, and high quality single crystals must be prepared before measurement (Blake, 2009). This limitation has often been a considerable bottle-neck for the development of molecular chemistry, in particular when the structural determination of the target compound is the major concern of the research (e.g. structural determination of isolated natural products, total synthesis studies and product analysis in new reactions). In 2013, we reported a new technique for single-crystal X-ray that does not require the crystallization of samples in the sample preparation (Inokuma et al., 2013). This method, later called the crystalline sponge method (Vinogradova et al., 2014), uses crystals of porous metal complexes (Hoskins & Robson, 1989; Fujita et al., 1994; Subramanian & Zaworotko, 1995; Yaghi & Li, 1995; Kondo et al., 1997; Mori et al., 1997; Zhou & Kitagawa, 2014; Zhou et al., 2012) [crystalline sponges (Biradha & Fujita, 2002; Inokuma et al., 2010) Fig. 1] capable of absorbing guest compounds from solution in a common solvent. The guests are efficiently trapped and concentrated at several binding sites in the porous complexes, and the periodic array of the binding sites renders the absorbed guests oriented and observable by common X-ray diffraction studies (Kawano & Fujita, 2007; Biradha et al., 2002; Suh et al., 2002; Ohmori et al., 2004; Ohmori et al., 2005). Since only one tiny piece of crystal, weighing approximately 1 µg, is enough to perform the experiment, the required amount of the guest is on the nano-to-microgram order. Owing to the removal of the crystallization step from the sequential procedure of single-crystal X-ray experiments, considerable attention has been paid to the crystalline sponge method by the communities of organic synthetic chemists, natural product chemists, coordination chemists and crystallographers, as well as researchers in the pharmaceutical, agriculture and food industries. Following our report, the utility of the method has been independently demonstrated by several reports from other groups (Vinogradova et al., 2014; Ramadhar et al., 2015a,b; Sanna et al. 2015) in which the crystalline sponge method and related techniques were used to determine the structures of small molecules. Useful applications of this method for determination (Yoshioka et al., 2015) and metabolite analysis (Zigon et al., 2015) have been recently reported by our group and others (Kamimura et al., 2013; O'Brien et al., 2014; Tashiro et al., 2012; Kubota et al., 2014; Turega et al., 2014).
In our original report, however, the data quality of the trapped guest compounds was not very high and the use of restraints and constraints based on chemical information was necessary to refine the guest structures. This was not due to insufficient knowledge or techniques of crystallographic analysis but instead due to unoptimized experimental protocols throughout the method (Inokuma et al., 2013); the data quality depends on all the steps in the crystalline sponge method, including the synthesis of high-quality sponges, solvent exchange, guest-soaking, data collection and crystallographic of the post-absorbed molecules. These steps were largely unfamiliar to all researchers and the method was still at a proof-of-concept stage. To develop the crystalline sponge method from basic science into a reliable new technology that may innovate all of the molecular sciences, much effort is needed to be put into improving the data quality. In addition, the crystallographic scope and limitations in the of structures with large pores [so-called metal–organic framework (MOF) structures] should be carefully considered (Spek, 2015). Over the last 2 years, therefore, our group has made considerable efforts to improve the data quality and to uncover the crystallographic scope and limitations for the of guest structures obtained using the crystalline sponge method. In this article, we describe certain improved procedures in crystal soaking and crystallography of the crystalline sponge method, without which the method cannot be used by the general working chemist. The updated methods and protocols are applied to most of the compounds reported in our original paper (Inokuma et al., 2013).
It is also important to understand that, unlike scientific principles, there are no clear right or best answers for the experimental protocols because they are highly dependent on the nature of the samples, the purpose of the analysis, and the skill or taste of the users. Recently, Clardy reported practical guidelines for our crystalline sponge method, in which some modified or improved procedures on our original method are recommended (Ramadhar et al., 2015a,b). Similar attempts to improve the original protocols that may appear in a near future by other groups are welcome. The protocols discussed here, as well as those suggested by the others, are still tentative and they should be ideally elaborated through future discussions among users and by many successful results. Nevertheless, we also emphasize that, without the procedures outlined in this paper, the crystalline sponge method cannot be generally applied by bench chemists or crystallographers.
2. Results and discussion
2.1. A standard protocol for sample preparation
After the publication of the original paper, we also published a detailed experimental protocol for the crystalline sponge method (Inokuma et al., 2013) using two standard samples, guaiazulene and 2,6-diisopropylaniline, particularly focusing on the guest-soaking step. Guaizulene is a suitable guest for the crystalline sponge method because the guest-soaking process proceeds relatively smoothly and guest inclusion is clearly indicated by the color change of the sponge crystal. The reported protocol was, however, optimized only for the two standard compounds and cannot necessarily be applied to a wide range of organic guest compounds. The soaking process must be optimized for every compound and is dependent on its molecular size, polarity, flexibility, nucleophilicity, stability, solubility and other properties. In summary, there is no universal protocol in the soaking step that can be applied to any compounds. The following discussion will be carried out based on this understanding.
Single crystal samples for the crystalline sponge method are prepared by the following steps: (1) host crystal synthesis, (2) solvent exchange and (3) inclusion of the target molecules to be analyzed. Although the detailed procedures in each step have been described in a previous paper (Inokuma et al., 2013), we have here added some new or updated procedures that have improved the method in terms of data quality, practicability and applicability.
2.1.1. [(ZnI2)3(tpt)2·x(solvent)]n as a crystalline sponge
In our original paper, two porous complexes, [(ZnI2)3(tpt)2·x(solvent)]n (1) (Biradha & Fujita, 2002) and [[Co(SCN)2]3(tpt)2·x(solvent)]n (2) (Inokuma et al., 2010) [tpt = 1,3,5-tris(4-pyridyl)triazine], were used as crystalline sponges. Regarding complex 2, absorbed guest molecules were quite prone to static disorder because they frequently lay on the symmetry elements of the cubic lattice (). In terms of practicability, we are thus currently using the less symmetric (C2/c) complex 1 in most cases as the crystalline sponge. In addition to the relatively low symmetry of the complex 1 is a suitable crystalline sponge because of the following advantages in host–guest complexation in the pores: (1) The size of the pores (5 × 8 Å measured between van der Waals surfaces in the projected from the b-axis) is appropriate for the accommodation of organic molecules of common sizes. (2) The tpt ligand offers flat and electron-deficient binding sites suitable for stacking with aromatic compounds and for CH–π interactions even with (Ohmori et al., 2004). (3) The cavity is rather hydrophobic and favorable for the binding of common organic molecules. (4) The I atoms in the ZnI2 component are good hydrogen-bond acceptors and the pyridyl protons of the tpt ligand are good hydrogen-bond donors, both providing efficient binding sites through hydrogen-bonding. (5) The framework is relatively flexible and guests are often bound in the cavity by induced-fit molecular recognition. Regarding the pore size (5 × 8 Å), it does not strictly limit the size of guest to be included because the sponge framework is very flexible and guest molecules larger than the portal are often accommodated by expanding the pore size. Typical expansion of the pores by inclusion of guaiazulene and santonin is visualized in Fig. 2.
As previously described in detail (Inokuma et al., 2013), crystalline sponge 1 is synthesized by the layer diffusion of a methanolic solution of ZnI2 into a PhNO2/MeOH (v/v = 4/1) solution of the tpt ligand at room temperature in a test tube (Fig. 3). Isostructural ZnCl2 and ZnBr2 complexes, [(ZnCl2)3(tpt)2·x(solvent)]n (Ramadhar et al., 2015a,b; Batten & Robson, 1998; Heine et al., 2011) and [(ZnBr2)3(tpt)2·x(solvent)]n (Ramadhar et al., 2015a,b; Kawano et al., 2008) have been reported. These complexes are useful when the strong residual electron peaks around the heavy (iodine) atoms due to the termination effect from moderate data resolution obscure the weak peaks of the nearby guests.
2.1.2. What determines the data quality?
Unlike common X-ray structure analysis, the data quality for the guest structures in the crystalline sponge method is not simply determined by the crystal quality and X-ray experiments. We emphasize that the following issues are particularly important for obtaining high data quality: (1) smooth and complete solvent exchange in the pores, (2) high guest occupancy in the pores, (3) thorough thermodynamic equilibration of the absorbed guest, and (4) careful data collection particularly at high-angle regions. It is worth noting that tailored soaking conditions for every target guest should be designed based on the understanding of host–guest chemistry as well as on feedback from X-ray crystallographic experiments. As such, unlike for common X-ray
analysis, sophistication and craftsmanship are required not only in crystallography but also in host–guest and synthetic chemistry for successful analysis. The technique should be ideally performed (at least directed) by scientists who can survey these different fields. We recommend the guest soaking and analysis be performed by the same researcher.2.1.3. Solvent exchange
The pores of the as-synthesized crystalline sponge are filled with nitrobenzene, which is used as the solvent for the sponge preparation. Target guests are not efficiently absorbed into the as-synthesized sponge because nitrobenzene itself is a good guest with a high affinity to the pores. Therefore, replacing nitrobenzene with a non-interactive inert solvent is a crucial step. Typically, cyclohexane is used as the inert solvent. Pentane is useful when the guest soaking is examined at low temperature (∼ 0°C). The solvent exchanging process can be monitored by IR spectroscopy; Fig. S1 of the supporting information shows that the signal at 1346 cm–1, assignable to nitrobenzene, almost completely disappears after soaking in cyclohexane for 1 week at 50°C. The complete solvent exchange can be confirmed by elemental analysis or even by crystallographic analysis. Single-crystal X-ray analysis confirms the presence of ordered cyclohexane molecules in the pores, which indicates successful solvent exchange (Fig. S2). After completing the solvent exchange with cyclohexane, the crystalline sponge is ready to use. Clardy reported that the solvent exchange step can be omitted if the crystalline sponge is synthesized in chloroform–methanol (Ramadhar et al., 2015a,b). This modified method gives a chloroform-filled crystalline sponge and is, therefore, probably effective only if the target compound is a better guest than chloroform or if a large excess of the target compound can be used.
The yield of high quality crystals suitable for the crystalline sponge method is actually not very high (< 5%) and, as in common single-crystal X-ray experiments, researchers often have to carefully choose the top quality crystals from many crystals under a microscope. It is rather an advantage of the crystalline sponge method that this quite inefficient step (crystal selection) can be undertaken before guest absorption. Namely, the required amount of the sample can be reduced to nano-to-microgram quantities by undertaking the crystal selection first and the guest soaking second. In this aspect, the crystalline sponge method is clearly distinguished from cocrystallization methods (Desiraju, 2007; Vishweshwar et al., 2006) such as the pioneering work of Toda (1987) who co-crystallized a crystalline host with a non-crystalline guest using host–guest interactions. In this method, high quality crystals are selected at the last step and hence a substantial amount of sample is necessary to prepare the guest-cocrystallized single crystals.
2.1.4. Guest soaking
Any guest molecules that can interact with the sponge pores better than cyclohexane can be in principle absorbed. As cyclohexane is a poor solvent for common organic compounds, the minimum amount of a good solvent such as chloroform or dichloromethane is added to dissolve the guest in the guest-soaking step. Excess of the good solvent should be avoided because it will extract the target guest from the sponge crystal. The guest-soaking process is the most crucial step and usually determines whether the method works or not, or whether the data quality is good or bad. The following discussion describes how the soaking method has been improved and elaborated on. The history of the guest-soaking step almost parallels that of the crystalline sponge method itself.
2.2. Crystallographic analysis
2.2.1. Guest occupancy
One of the most important parameters that determine the data quality is the occupancy of the guest. The occupancy of the guest can be roughly estimated by microscopic IR spectrometry. Fig. S3 shows the relationship between soaking time (or guest site-occupancy) and Fo map for the inclusion of (5) in 1. In one of our trials, the amount of absorbed guest after 2 d of soaking time was low and we could not clearly observe the guest electron density (Fig. S3a). By simply extending the soaking time to 7 d, however, the guest electron density was clearly observed after least-squares treatment of the host framework (Fig. S3b). By using a large excess of the guest, the guest site occupancy after 7 d reached almost 100%, and we could obtain better data for (5) (Fig. S3c).
Since the soaking time is not a highly reproducible parameter (because it depends on crystal size that cannot be precisely regulated), we can discuss only the following tendency from our observations: At low concentrations, ordering of the guests in the crystal is difficult because they cannot interact with each other. However, above a certain concentration, guest molecules seem to start to order in the crystal. In this regard, we suggest that the best description for the principle of the crystalline sponge method is `crystallization within crystals' or `post-crystallization'.
2.2.2. Molecular recognition sites
Two channels (a and b) are found in the views along with [010] and [101] directions, respectively, in the sponge crystal (Figs. 1b and c). The faces indexed as (010) and (101) are not surfaces of a spontaneously grown crystal of 1. However, (010) is considered as a cleavage face because a surface indexed as (010) is found in many split crystals. A typical crystal of 1 with face indexes is shown in Fig. 5.
As rod-like molecules often lie along the channel b, most guest compounds seem to penetrate into the pore b from the (101) face of the crystal. Several different sites and modes of guest binding are observed in the pores of the crystalline sponge (Fig. 6). The most common feature of the guest binding is the efficient host–guest stacking on an electron-deficient tpt ligand. A typical example is the binding of 5 (Fig. 6a). The pyridyl protons on the tpt ligand are good hydrogen-bond donors and are often located within a hydrogen-bond distance from the nitrogen and oxygen lone pairs of the substrates (Fig. 6b). Even the Br atom of the guest can be a hydrogen-bond acceptor (Fig. 6c). The iodine atom of the ZnI2 center seems to be a good hydrogen-bond acceptor (Fig. 6d). The host network is relatively flexible and is quite often deformed before and after the guest absorption, which results in efficient induced-fit molecular recognition (Figs. 6e and f).
When the sponge crystal is soaked in a guest solution, the guest molecules can freely diffuse into the solvent-filled pores and find the most suitable binding sites via reversible host–guest complexation. The binding sites in the pores vary case-by-case and are unpredictable for any guest. When a large association constant is gained at the binding site, the guest is trapped and concentrated. In other words, finding at least one suitable strong binding site is essential for every guest to be ordered and crystallographically analyzed.
2.2.3. A benchmark experiment
Although the details of the structural analysis of the guest-soaked crystalline sponge vary case-by-case depending on the guest examined, common and general methods for the analysis can be suggested. Taking guaiazulene as an example, a general procedure for the analysis is described. We recommend that the data for guaiazulene be used as a benchmark for evaluating guest soaking and
analysis in the crystalline sponge method. Another benchmark test for this method toward a chiral molecule is also proposed with a santonin guest. The obtained crystallographic data represents the potential ability of this method for reliable determination.2.2.4. X-ray diffraction data collection
Cyclohexane-filled crystalline sponge 1 is labile and rapidly deteriorates when it is taken out of the cyclohexane solvent because the solvent is lost from the pores by rapid evaporation. Upon inclusion of non-volatile guests, however, the crystals become relatively stable and can be treated with various protectants. After coating with an appropriate protectant, the guest-absorbed crystal is subjected to data collection. For the guaiazulene-containing crystals, we used Hampton Type A low viscosity oil as a protectant.
Several different X-ray source/detector combinations have been examined for the X-ray diffraction data collection. Data collection with a sufficient number of reflections and a suitable I/σ value at the high-angle region (d < 1.0) is particularly important to obtain high data quality for the trapped guest in the crystalline sponge as reflections from a guest is much weaker than those from the host at high-angle region. Although Mo Kα radiation is commonly used for the X-ray structure analysis of metal complexes because of the weaker X-ray absorption by heavy atoms, Cu Kα radiation has provided, overall, better results in the crystalline sponge method. The crystalline sponge is a weakly diffracting crystal because of the huge number of solvent molecules (typically cyclohexane) in the pores. Thus, the value of I/σ at the high-angle region by the Mo Kα radiation is typically 1 or lower. However, Cu Kα radiation provides a much higher I/σ value for the high-angle region. For guaiazulene, an exposure time of 90 s per data frame was applied for the high-angle region to satisfy the condition I/σ > 10. Under these conditions, high-resolution data were collected for guaiazulene with sufficient intensity, and the 0.82–0.79 Å shell exhibited a completeness of ∼ 90%. More than 1 d (27 h) was required for complete collection of the above data.
Using a synchrotron X-ray source (Ramadhar et al., 2015a,b) is expected to shorten the data collection time. Synchrotron data may improve resolution for a given crystal, but the associated practical problems (etc.) mean that it may be less effective than a good in-house facility. Prompt feedbacks from the analysis to the soaking experiments are very important to optimize the soaking conditions. Also, beam-times for experiments at a synchrotron facility are usually limited, and highly experienced operations are necessary to find the suitable conditions for data collection (e.g. wavelength, detector, attenuator, data scan strategy; see Table S1). All the data in Table 1 were collected with an in-house X-ray diffractometer with a Cu Kα radiation source.
‡Values in the parentheses are σ level. §30% probability. ¶Refinement was performed using SHELXL97 (Sheldrick, 2008) program. ††Only 500 ng of the guest was used to examine the lowest limit of the sample amount required. ‡‡Classic |
2.2.5. determination
The crystalline sponge has the centrosymmetric C2/c symmetry. This is maintained after inclusion of an achiral guest in many cases. In the case of inclusion of a chiral guest, this changes to a non-centrosymmetric one (C2) but geometrical distortion in the framework is not obvious. This slight change of framework causes a pseudo-symmetry issue (faint C2/c symmetry) and may lead to misassignment of the The of the guest-included crystalline sponge should be carefully determined based on the extinction rule without excessively relying on an automatic suggestion by a space-group determination program.
2.2.6. of the framework
After obtaining an initial structure for SHELXT, (Sheldrick, 2015), SHELXS (Sheldrick, 2008), SIR (Burla et al., 2015), or SUPERFLIP (Palatinus & Chapuis, 2007)], the of the host framework should be performed first. After anisotropic of all non-H atoms in the framework, relatively high residual electron-density peaks are found around zinc and iodine atoms. Since the ZnI2 fragments are the most flexible part of the network, disordered typically two ZnI2 fragments can usually be modeled and properly refined anisotropically (Fig. S4). After this disorder treatment on the ZnI2 fragments, a partial or full guest molecule clearly appears in the difference In the analysis of the guaiazulene-absorbed crystalline sponge, the initial structure was obtained as described above.
using a standard program [2.2.7. of the guest
If a guest molecule is placed on a general position and its site occupancy factor (s.o.f.) is almost 1, the guest structure can be properly refined using a typical A) in the could be refined with 100% occupancy (s.o.f. = 1; Fig. 7).
procedure. In the case of the guaiazulene-absorbed crystalline sponge, one guaiazulene molecule (If the guest is located on a i.e. a special position) of the framework, the independent guest molecule and a symmetrically generated one are crystallographically equivalent. Therefore, the occupancy of the guest should be divided by the multiplicity of the special position during the In the guaiazulene case, the second independent guaiazulene molecule (B) was refined using a disordered model of two orientationally different guests with the constraint of the sum of their occupancy being 50% because it was placed on a twofold axis (multiplicity = 2). The refined s.o.f.s for both independent guests are 0.278 (10) and 0.222 (10). This means that the total occupancy of the guest in this site is 100%.
(If the guest occupancy is considerably lower than 100%, guest molecules should be overlapped with solvent cyclohexane molecules and refined using a disordered model of the guest and cyclohexane. The structure of the guest for C) disordered with solvent was estimated as 0.186 (6) from least-squares refinements. Some restraints are applied in this and the sum of the s.o.f.s of the guest and solvent is constrained to 100% to refine the s.o.f.s of the guest and cyclohexane. When overlapped cyclohexane molecules are not found, we postulated s.o.f. = 1 to satisfy the 100% sum. In this case, some overestimation is unavoidable if the actual occupancy is slightly less than 100%.
is made by selecting some residual electron density peaks in the difference The s.o.f. of the guest should be constrained temporarily to a reduced value (typically, 0.3–0.5) to find the overlapped cyclohexane molecules. After of the guest, the overlapped cyclohexane molecules are found as a difference Geometries and s.o.f.s of the guest and the cyclohexane are refined using this disordered model. For guaiazulene, the s.o.f. of the third independent molecule (2.2.8. of remaining solvent molecules
As mentioned above, filling the remaining void of the pores with inert solvent molecules (cyclohexane in the present case) is an important requirement for efficient guest inclusion. In the crystalline sponge method, less interactive solvents (hydrocarbons) have the advantage of being easily replaced with the guests, but have the disadvantage of being disordered when some solvent molecules remain after guest-soaking. Therefore, Kα radiation is not so high (d ≃ 0.8 in our cases) and the present data resolution cannot provide electron densities corresponding to cyclohexane molecules with atomic resolution: broad and obscure electron densities are found as an averaged structure of variously orientated cyclohexane molecules. The observation of unusual conformations (boat or twisted) in an averaged structure for some of the included solvents is unavoidable to some extent. In the original paper, these disordered solvent molecules were eliminated by using the SQUEEZE procedure (Spek, 2015) in the program PLATON. However, whether it is appropriate to apply such a solvent-masking procedure to the observed electron density is still a matter of debate (Spek, 2015). In the present study, all cyclohexane molecules were found and refined to avoid applying the SQUEEZE procedure. Before the guest soaking, 5.5 cyclohexane molecules were refined in the The disordered cyclohexane molecules in a guest-soaked crystalline sponge were also refined although some restraints were necessary. of cyclohexane molecules in the crystal improved the phases of reflections and helped to reduce the number of restraints needed for of a guest structure. Therefore, of guest and solvent molecules in parallel is highly recommended.
of solvent molecules is still challenging in the crystalline sponge method. Unfortunately, the maximum resolution in the case of Cu2.2.9. determination
One of the biggest advantages of the crystalline sponge method is the possibility for et al., 2015; Zigon et al., 2015). Using this feature, the of a chiral molecule that possesses no heavy atoms can be determined in an efficient way. This would be the only direct method for determining the of a trace amount or oily compound. Although current crystallography does not always need heavy atoms for the determination (Fujita et al., 1994; Parsons et al., 2013; Hooft et al., 2010) much higher quality data are required and, in principle, the reliability decreases without heavy atom effects. When the crystalline sponge method is used for determination, however, we recommend that researchers follow the guidelines described below because there are some important warnings in applying this method.
determination of the absorbed guest molecule using from the heavy atoms installed in the framework (YoshiokaThe guidelines are discussed here along with a typical procedure for santonin (4), a classical anthelmintic drug, the of which was a matter of discussions in the 1950s (Corey 1955). In our original paper, guest-soaking was carried out at 323 K for 2 d (our preliminary standard conditions). To obtain better diffraction data in this study we prepared four vials, each containing a sponge crystal (typically 200 × 100 × 80 µm3 in size) with 45 µL of cyclohexane. Then, 5 µL of the guest solution in CH2Cl2 (2.5 µg μL−1) was added to each vial. The vials were pierced with a needle for solvent evaporation and kept at 50°C. After 1 d at 50°C, the vials were kept at 4°C for a further 1 d to facilitate further guest inclusion. The most suitable crystal was selected by preliminary diffraction experiments on all the prepared crystals using an X-ray scanner. For data collection, the use of Cu Kα radiation is again highly recommended for obtaining better I/σ values with a more pronounced intensity contrast between Bijvoet pairs.
Single-crystal-to-single-crystal framework deformation concomitant with symmetry lowering from C2/c to C2 or P21 has been observed upon chiral guest inclusion in previous studies (Yoshioka et al., 2015; Zigon et al., 2015; Inokuma et al., 2013). For santonin, the was changed from C2/c to P21. This change was clearly indicated by the preserved extinction rule of 0k0 (k = odd number) and by the statistics of the normalized (〈|E2 − 1|〉 = 0.806 in the present case). For some other chiral guests, the C2/c symmetry is lowered to C2. However, evaluation of centrosymmetry based on the statistics of normalized often failed because of the very small deformation resulting in the pseudo-symmetry of the host framework. Therefore, the appearance of h0l (l = odd number) reflections, which is evidence for the disappearance of the c-glide plane involving the inversion center, should be carefully confirmed. This pseudo-symmetry problem sometimes decreases the reliability of the determined by the crystalline sponge method. For example, when limonene was examined as a chiral guest, the guest molecule was found by analysis, but the appearance of h0l (l = odd number) reflections could not be confirmed and the was obscured. One reason that the pseudo-symmetry problem occurred with limonene is presumably its low guest occupancy in the crystalline sponge and its pseudo-mirror symmetrical skeleton. To avoid the pseudo-symmetry problem, a high guest occupancy of above 50% is desired.
In the structure ). The calculated using the Parsons' method is −0.0071 (11), which clearly represents the definitive determination of the of santonin. We thus highly recommend santonin as a benchmark for the analysis of chiral molecules.
five independent santonin molecules were refined without using restraints or constraints (Table 1The reason why santonin induced significant C2/c to P21 is considered to be the presence of a relatively large number of host–guest interactions than other molecules. Intermolecular interactions involving guest molecules in 3 and 4 are shown in Fig. 8. The number of host–guest interactions in 4 (25 interactions) is more than double for 3 (12 interactions). Larger expansion of the pores by inclusion of santonin rather than guaiazulene (Figs. 2b and c) indicates that a considerable number of interactions leads to significant distortion of the host framework and obvious change from achiral (C2/c) to chiral (P21).
lowering fromIf another
is available for the target chiral compound, double checking of the by analyzing both enantiomers using the crystalline sponge method is strongly recommended. When the guest occupancy is low, often the does not significantly decrease and the value remains around 0.2, presumably because of the pseudo-symmetry of the guest-absorbed structure. In such cases, obtained should be considered only as reference data.We do not recommend the use of SQUEEZE program in the determination because the Flack value calculated both in a classical way or the Parsons' method is based on the modeled structure in In particular, when the electron densities of an un-modeled chiral guest is anticipated in the void space, the Flack value after SQUEEZE treatment may be unsuitable because contribution of the anticipated guest is eliminated in the calculation.
2.2.10. Details for other compounds
(i) Flavonoids: Three flavonoid compounds [nobiletin (5), tangeritin (6), heptamethoxyflavone (HMF, 7)] were analyzed with good data qualities (Table 1). In the flavonoid cases, the improvement in the data quality is to some extent due to the difference in sample purity. In our original paper, the purpose of the original experiments was to demonstrate a proof-of-concept for LC–SCD (liquid chromatography–single-crystal diffraction) analysis and to show potential applications for the crystalline sponge method in the structural determination of natural products. Therefore, all the X-ray experiments were examined with microgram quantities of natural products directly isolated from orange peel, which were contaminated with irremovable impurities. It is noteworthy that the biased electron density (for example, that for 5 shown in Fig. S3b) nevertheless gave an acceptable fit to the model, which was constructed based on the chemical knowledge that the compound had a flavone (4H-chromen-4-one) skeleton. Although crystallographically poor, structural information gained from the electron densities is of great help for natural product chemists, particularly when the structural information is supported by or combined with other measurements such as NMR and MS. In the present study, pure chemical compounds 5–7 purchased from a reagent company were used.
(ii) Cubane: The structure analysis of cubane (11) is worthy of comment. Despite the high guest occupancies in the four sites [s.o.f. = 1, 0.55 (3) + 0.45 (3); two guests are disordered, 0.5; lie on an inversion center (multiplicity = 2), and 0.646(17)] and the appropriate treatment of void-filling solvents, the structure analysis resulted in a seemingly worse R1 value (0.1296). The reason for this moderate R1 value is due to the significant one-dimensional streak-shaped residual electron densities around ZnI2 portions in the difference These residual densities suggest severe one-dimensional disorder of these parts. In the diffused scattering along the pore directions [namely, (010) and (101) directions] are found. These results suggest one-dimensional periodicity loss involving geometrical uncertainty of ZnI2 portions.
By applying data treatment as a R1 reached 0.0530 and 0.0546 for each phase). Reconstructed precession images for 1 and 11 (Fig. S15) represented that no was found in 1. Guest-induced might be considerable in the crystalline sponge method.
crystal, crystallographic data was improved ((iii) Others: In our original report, one of the authors attempted the structure analysis of six compounds (8–13) using the sponge method without any additional chemical information. Although scientifically not particularly important, this attempt at ab initio structure analysis did allow us to learn some limitations and warnings for the method. In the analysis of 8, for example, we were unable to distinguish whether the compound was a phenol, an aniline or a toluene. By combination with MS data, however, an aniline structure was correctly elucidated. In the updated data, the observed Csp2—Nsp3 bond length is 1.33 (3) Å, and is clearly discriminated from the Csp2—Csp3 bonds in the structure [1.57 (5) and 1.52 (4) Å].
For compounds 8–13, the soaking conditions have not been fully optimized; however, acceptable data qualities have been obtained. Presumably, the data qualities can be improved by further optimizing the soaking conditions.
2.3. Structure analysis of an unknown molecule using the crystalline sponge method
The crystalline sponge method is applicable to determine an unknown molecule in some cases. One actual example is the structure analysis of the unexpected plasticizer (Zigon et al., 2015). The synthesized compound is sometimes polluted by contamination of plasticizer molecules. In the previously reported of a guest-included crystalline sponge (CCDC: 1053228), bis(2-ethylhexyl)phthalate, a kind of plasticizer, was properly modeled based on the distances of two non-hydrogen atoms and refined. The amount of this molecule in the synthesized oily guest compound was too low to detect by NMR analysis. However, the crystalline sponge method clearly shows this unexpected molecule in blind analysis.
3. Conclusion
The crystalline sponge method has been updated to provide a reliable technique for the X-ray structure analysis of non-crystalline compounds in minute quantities. Unoptimized protocols in every step of the method, reported in our original paper, have been thoroughly optimized to be one of an applied technique in X-ray crystallography. The application of the crystalline sponge method in various molecular-based research fields is now highly anticipated.
The full optimization of all the steps for every compound is however not always easy. For practical reasons, also depending on the purpose, researchers may have to treat unoptimized data. In such cases, researchers should not forget the important major premise that the crystalline sponge method is a part of crystallography and the supporting spectroscopic data (NMR and MS) would be helpful for determining the three-dimensional structure of target compounds in general crystallographic structure analysis. Expected advantages of this method are (i) determination of the of a molecule consisting of only light atoms and (ii) direct observation of the molecular structure of an oily compound. The crystalline sponge method would effectively work for those purposes. We also note that the protocols discussed here are still tentative and should be elaborated through future discussions among users and by many successful results.
The crystallographic analysis of `post-crystallized' compounds in the pores with low site-occupancies is quite an unusual situation, and one that past crystallographers have seldom experienced. Researchers may encounter crystallographic phenomena or problems, including space-group changes, the formation of et al., 2015). We suggest that researchers undertake all the crystallographic steps from data collection to structure with great care, through collaboration with highly experienced crystallographers.
structure, pseudo-symmetry problems, treatment of guests lying on symmetry elements, and treatment of guests with low site occupancies, all of which were raised upon guest inclusion into the sponge crystal and may be unfamiliar and unexpected to chemists. In addition, the treatment of solvents that fill the void space is a common yet tedious problem in MOF structure analysis (SingharoySupporting information
https://doi.org/10.1107/S2052252515024379/de5035sup1.cif
contains datablocks cyclohexane, guaiazulene, santonin, nobiletin, tangeretin, heptamethoxyflavone, diisopropylaniline, nitrobenzaldehyde, cinnamaldehyde, Dimethyl_cubanedicarboxylate, cubane_twin_1, cubane_twin_2, bromophenanthrene, vanillin. DOI:Structure factors: contains datablock Dimethyl_cubanedicarboxylate. DOI: https://doi.org/10.1107/S2052252515024379/de5035Dimethyl_cubanedicarboxylatesup2.hkl
Structure factors: contains datablock cyclohexane. DOI: https://doi.org/10.1107/S2052252515024379/de5035cyclohexanesup3.hkl
Structure factors: contains datablock guaiazulene. DOI: https://doi.org/10.1107/S2052252515024379/de5035guaiazulenesup4.hkl
Structure factors: contains datablock santonin. DOI: https://doi.org/10.1107/S2052252515024379/de5035santoninsup5.hkl
Structure factors: contains datablock nobiletin. DOI: https://doi.org/10.1107/S2052252515024379/de5035nobiletinsup6.hkl
Structure factors: contains datablock tangeretin. DOI: https://doi.org/10.1107/S2052252515024379/de5035tangeretinsup7.hkl
Structure factors: contains datablock heptamethoxyflavone. DOI: https://doi.org/10.1107/S2052252515024379/de5035heptamethoxyflavonesup8.hkl
Structure factors: contains datablock diisopropylaniline. DOI: https://doi.org/10.1107/S2052252515024379/de5035diisopropylanilinesup9.hkl
Structure factors: contains datablock nitrobenzaldehyde. DOI: https://doi.org/10.1107/S2052252515024379/de5035nitrobenzaldehydesup10.hkl
Structure factors: contains datablock cinnamaldehyde. DOI: https://doi.org/10.1107/S2052252515024379/de5035cinnamaldehydesup11.hkl
Structure factors: contains datablock cubane_twin_1. DOI: https://doi.org/10.1107/S2052252515024379/de5035cubane_twin_1sup12.hkl
Structure factors: contains datablock cubane_twin_2. DOI: https://doi.org/10.1107/S2052252515024379/de5035cubane_twin_2sup13.hkl
Structure factors: contains datablock bromophenanthrene. DOI: https://doi.org/10.1107/S2052252515024379/de5035bromophenanthrenesup14.hkl
Structure factors: contains datablock vanillin. DOI: https://doi.org/10.1107/S2052252515024379/de5035vanillinsup15.hkl
Supporting text, tables and figures. DOI: https://doi.org/10.1107/S2052252515024379/de5035sup16.pdf
Data collection: CrysAlis PRO, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) for cyclohexane, santonin, nobiletin, tangeretin, heptamethoxyflavone, diisopropylaniline, nitrobenzaldehyde, cinnamaldehyde, Dimethyl_cubanedicarboxylate, bromophenanthrene; CrysAlis PRO 1.171.37.35 (Agilent Tech., 2014) for guaiazulene, cubane_twin_1, cubane_twin_2. Cell
CrysAlis PRO, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) for cyclohexane, santonin, nobiletin, tangeretin, heptamethoxyflavone, diisopropylaniline, nitrobenzaldehyde, cinnamaldehyde, Dimethyl_cubanedicarboxylate, bromophenanthrene, vanillin; CrysAlis PRO 1.171.38.41 (Rigaku OD, 2015) for guaiazulene, cubane_twin_1, cubane_twin_2. Data reduction: CrysAlis PRO, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) for cyclohexane, santonin, nobiletin, tangeretin, heptamethoxyflavone, diisopropylaniline, nitrobenzaldehyde, cinnamaldehyde, Dimethyl_cubanedicarboxylate, bromophenanthrene, vanillin; CrysAlis PRO 1.171.38.41 (Rigaku OD, 2015) for guaiazulene, cubane_twin_1, cubane_twin_2. For all compounds, program(s) used to solve structure: SHELXT-2014/5 (Sheldrick, 2014); program(s) used to refine structure: SHELXL2014/7 (Sheldrick, 2014); molecular graphics: shelXle (Hubschle et al., 2011); software used to prepare material for publication: SHELXL2014/7 (Sheldrick, 2014).C66H84I6N12Zn3 | F(000) = 7776 |
Mr = 2002.96 | Dx = 1.762 Mg m−3 |
Monoclinic, C2/c | Cu Kα radiation, λ = 1.54184 Å |
a = 34.3760 (7) Å | Cell parameters from 22670 reflections |
b = 15.0832 (3) Å | θ = 3.2–76.3° |
c = 29.6413 (9) Å | µ = 20.72 mm−1 |
β = 100.675 (2)° | T = 100 K |
V = 15103.0 (6) Å3 | Block, colorless |
Z = 8 | 0.23 × 0.11 × 0.05 mm |
SuperNova, Dual, Cu at zero, AtlasS2 diffractometer | 15727 independent reflections |
Radiation source: sealed X-ray tube, SuperNova (Cu) X-ray Source | 13448 reflections with I > 2σ(I) |
Mirror monochromator | Rint = 0.057 |
Detector resolution: 5.2332 pixels mm-1 | θmax = 76.5°, θmin = 3.0° |
ω scans | h = −42→43 |
Absorption correction: gaussian CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) Numerical absorption correction based on gaussian integration over a multifaceted crystal model Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. | k = −18→18 |
Tmin = 0.094, Tmax = 0.450 | l = −36→37 |
82446 measured reflections |
Refinement on F2 | Primary atom site location: iterative |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.055 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.159 | H-atom parameters constrained |
S = 1.05 | w = 1/[σ2(Fo2) + (0.0735P)2 + 105.033P] where P = (Fo2 + 2Fc2)/3 |
15727 reflections | (Δ/σ)max = 0.001 |
968 parameters | Δρmax = 1.06 e Å−3 |
456 restraints | Δρmin = −1.10 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) | |
Zn1A | 0.32989 (13) | 0.3664 (4) | 0.72877 (18) | 0.0541 (8) | 0.561 (14) |
I11A | 0.37474 (7) | 0.34703 (15) | 0.80671 (9) | 0.0717 (6) | 0.561 (14) |
I12A | 0.26932 (10) | 0.2726 (2) | 0.70108 (11) | 0.0809 (7) | 0.561 (14) |
I21A | 0.62000 (3) | 0.73986 (4) | 0.57062 (3) | 0.0578 (5) | 0.727 (7) |
I22A | 0.66018 (4) | 0.55467 (12) | 0.46695 (4) | 0.0684 (4) | 0.727 (7) |
Zn1B | 0.3190 (4) | 0.3656 (5) | 0.7165 (4) | 0.082 (2) | 0.439 (14) |
I11B | 0.3612 (4) | 0.3319 (5) | 0.7948 (4) | 0.131 (3) | 0.439 (14) |
I12B | 0.2561 (3) | 0.2857 (4) | 0.6834 (5) | 0.137 (3) | 0.439 (14) |
I21B | 0.6237 (4) | 0.7388 (6) | 0.5632 (6) | 0.308 (10) | 0.273 (7) |
I22B | 0.6568 (2) | 0.5648 (7) | 0.4665 (3) | 0.182 (5) | 0.273 (7) |
Zn2 | 0.63506 (3) | 0.59310 (6) | 0.53942 (3) | 0.0551 (2) | |
Zn3 | 0.42015 (2) | −0.12734 (5) | 0.40726 (3) | 0.03944 (17) | |
I31 | 0.38349 (2) | −0.23846 (3) | 0.44756 (2) | 0.05040 (12) | |
I32 | 0.47317 (2) | −0.15666 (3) | 0.36056 (2) | 0.05524 (12) | |
N101 | 0.3617 (2) | 0.3516 (4) | 0.6767 (3) | 0.0695 (19) | |
C102 | 0.3945 (4) | 0.3965 (7) | 0.6790 (5) | 0.100 (4) | |
H102 | 0.4003 | 0.4418 | 0.7015 | 0.120* | |
C103 | 0.4209 (3) | 0.3812 (6) | 0.6505 (4) | 0.090 (3) | |
H103 | 0.4445 | 0.4151 | 0.6540 | 0.108* | |
C104 | 0.4134 (2) | 0.3173 (4) | 0.6169 (3) | 0.0493 (14) | |
C105 | 0.3784 (2) | 0.2710 (5) | 0.6138 (3) | 0.0622 (18) | |
H105 | 0.3718 | 0.2262 | 0.5911 | 0.075* | |
C106 | 0.3531 (3) | 0.2898 (5) | 0.6437 (3) | 0.068 (2) | |
H106 | 0.3289 | 0.2581 | 0.6409 | 0.081* | |
N111 | 0.58576 (15) | 0.5131 (4) | 0.5408 (2) | 0.0495 (12) | |
C112 | 0.5724 (2) | 0.5029 (6) | 0.5800 (3) | 0.070 (2) | |
H112 | 0.5854 | 0.5343 | 0.6063 | 0.083* | |
C113 | 0.5413 (2) | 0.4504 (5) | 0.5845 (3) | 0.0613 (19) | |
H113 | 0.5323 | 0.4469 | 0.6128 | 0.074* | |
C114 | 0.52315 (17) | 0.4018 (4) | 0.5466 (2) | 0.0428 (13) | |
C115 | 0.53715 (18) | 0.4103 (4) | 0.5067 (2) | 0.0448 (13) | |
H115 | 0.5256 | 0.3770 | 0.4804 | 0.054* | |
C116 | 0.56807 (18) | 0.4673 (4) | 0.5048 (2) | 0.0462 (13) | |
H116 | 0.5770 | 0.4740 | 0.4765 | 0.055* | |
N121 | 0.44073 (14) | −0.0268 (3) | 0.45372 (17) | 0.0402 (10) | |
C122 | 0.42126 (19) | −0.0109 (4) | 0.4876 (2) | 0.0473 (14) | |
H122 | 0.4026 | −0.0535 | 0.4939 | 0.057* | |
C123 | 0.42686 (19) | 0.0638 (4) | 0.5138 (2) | 0.0468 (13) | |
H123 | 0.4124 | 0.0725 | 0.5378 | 0.056* | |
C124 | 0.45398 (16) | 0.1275 (4) | 0.50516 (19) | 0.0377 (11) | |
C125 | 0.47553 (16) | 0.1090 (4) | 0.4710 (2) | 0.0408 (12) | |
H125 | 0.4951 | 0.1494 | 0.4649 | 0.049* | |
C126 | 0.46835 (17) | 0.0319 (4) | 0.4461 (2) | 0.0394 (11) | |
H126 | 0.4833 | 0.0196 | 0.4229 | 0.047* | |
C131 | 0.43973 (18) | 0.2999 (4) | 0.5846 (2) | 0.0451 (13) | |
N132 | 0.46853 (15) | 0.3590 (3) | 0.58158 (19) | 0.0453 (11) | |
C133 | 0.49044 (17) | 0.3398 (4) | 0.5508 (2) | 0.0418 (12) | |
N134 | 0.48712 (14) | 0.2682 (3) | 0.52366 (17) | 0.0423 (11) | |
C135 | 0.45842 (16) | 0.2120 (4) | 0.53139 (19) | 0.0398 (12) | |
N136 | 0.43410 (15) | 0.2247 (3) | 0.56029 (18) | 0.0433 (11) | |
N141 | 0.67533 (17) | 0.5330 (4) | 0.5906 (2) | 0.0535 (14) | |
C142 | 0.6997 (2) | 0.5797 (4) | 0.6225 (3) | 0.061 (2) | |
H142 | 0.6974 | 0.6425 | 0.6226 | 0.074* | |
C143 | 0.7278 (2) | 0.5395 (4) | 0.6551 (3) | 0.0594 (19) | |
H143 | 0.7448 | 0.5741 | 0.6773 | 0.071* | |
C144 | 0.73111 (17) | 0.4481 (4) | 0.6553 (2) | 0.0425 (13) | |
C145 | 0.7060 (2) | 0.4002 (4) | 0.6225 (2) | 0.0520 (16) | |
H145 | 0.7075 | 0.3373 | 0.6219 | 0.062* | |
C146 | 0.6786 (2) | 0.4451 (4) | 0.5907 (3) | 0.0574 (18) | |
H146 | 0.6614 | 0.4119 | 0.5680 | 0.069* | |
N151 | 0.87716 (14) | 0.5533 (3) | 0.86378 (17) | 0.0404 (10) | |
C152 | 0.84999 (19) | 0.5955 (4) | 0.8330 (2) | 0.0469 (14) | |
H152 | 0.8471 | 0.6578 | 0.8358 | 0.056* | |
C153 | 0.82605 (19) | 0.5518 (4) | 0.7973 (2) | 0.0473 (14) | |
H153 | 0.8074 | 0.5836 | 0.7756 | 0.057* | |
C154 | 0.82983 (16) | 0.4605 (3) | 0.7939 (2) | 0.0373 (11) | |
C155 | 0.85562 (19) | 0.4165 (4) | 0.8275 (2) | 0.0495 (15) | |
H155 | 0.8577 | 0.3537 | 0.8272 | 0.059* | |
C156 | 0.8784 (2) | 0.4658 (4) | 0.8619 (2) | 0.0522 (16) | |
H156 | 0.8959 | 0.4353 | 0.8854 | 0.063* | |
N161 | 0.8125 (2) | 0.0007 (4) | 0.7205 (3) | 0.0638 (17) | |
C162 | 0.8306 (3) | 0.0531 (5) | 0.7538 (3) | 0.073 (2) | |
H162 | 0.8484 | 0.0274 | 0.7787 | 0.088* | |
C163 | 0.8247 (3) | 0.1444 (5) | 0.7535 (3) | 0.068 (2) | |
H163 | 0.8379 | 0.1801 | 0.7781 | 0.082* | |
C164 | 0.79972 (19) | 0.1818 (4) | 0.7175 (2) | 0.0472 (14) | |
C165 | 0.7813 (2) | 0.1284 (5) | 0.6826 (3) | 0.0605 (18) | |
H165 | 0.7637 | 0.1525 | 0.6571 | 0.073* | |
C166 | 0.7891 (2) | 0.0380 (5) | 0.6856 (4) | 0.070 (2) | |
H166 | 0.7768 | 0.0012 | 0.6610 | 0.084* | |
C171 | 0.76049 (16) | 0.4023 (4) | 0.6906 (2) | 0.0404 (12) | |
N172 | 0.77979 (14) | 0.4529 (3) | 0.72503 (18) | 0.0409 (10) | |
C173 | 0.80715 (16) | 0.4100 (4) | 0.7548 (2) | 0.0381 (11) | |
N174 | 0.81582 (14) | 0.3239 (3) | 0.75197 (18) | 0.0413 (10) | |
C175 | 0.79361 (17) | 0.2798 (4) | 0.7176 (2) | 0.0417 (12) | |
N176 | 0.76591 (14) | 0.3156 (3) | 0.68563 (18) | 0.0425 (11) | |
C90A | 0.4664 (4) | 0.2146 (10) | 0.3470 (4) | 0.102 (4) | |
H90A | 0.4894 | 0.1908 | 0.3688 | 0.123* | |
H90B | 0.4420 | 0.1933 | 0.3568 | 0.123* | |
C91A | 0.4674 (5) | 0.1804 (13) | 0.2998 (5) | 0.132 (5) | |
H91A | 0.4653 | 0.1149 | 0.2996 | 0.158* | |
H91B | 0.4930 | 0.1963 | 0.2911 | 0.158* | |
C92A | 0.4337 (4) | 0.2193 (11) | 0.2649 (5) | 0.117 (4) | |
H92A | 0.4359 | 0.1988 | 0.2337 | 0.141* | |
H92B | 0.4081 | 0.1979 | 0.2716 | 0.141* | |
C93A | 0.4345 (5) | 0.3194 (13) | 0.2663 (5) | 0.136 (6) | |
H93A | 0.4585 | 0.3410 | 0.2558 | 0.163* | |
H93B | 0.4111 | 0.3429 | 0.2451 | 0.163* | |
C94A | 0.4344 (5) | 0.3527 (13) | 0.3137 (5) | 0.143 (7) | |
H94A | 0.4089 | 0.3370 | 0.3225 | 0.172* | |
H94B | 0.4364 | 0.4181 | 0.3137 | 0.172* | |
C95A | 0.4674 (4) | 0.3162 (11) | 0.3489 (4) | 0.111 (4) | |
H95A | 0.4645 | 0.3366 | 0.3798 | 0.134* | |
H95B | 0.4931 | 0.3378 | 0.3428 | 0.134* | |
C90B | 0.5842 (4) | 0.2164 (13) | 0.4097 (5) | 0.124 (5) | |
H90C | 0.5680 | 0.1876 | 0.3825 | 0.148* | |
H90D | 0.5780 | 0.1875 | 0.4375 | 0.148* | |
C91B | 0.5744 (5) | 0.3082 (11) | 0.4101 (4) | 0.115 (4) | |
H91C | 0.5890 | 0.3352 | 0.4387 | 0.138* | |
H91D | 0.5457 | 0.3140 | 0.4103 | 0.138* | |
C92B | 0.5843 (5) | 0.3609 (12) | 0.3678 (7) | 0.148 (7) | |
H92C | 0.5671 | 0.3402 | 0.3392 | 0.178* | |
H92D | 0.5793 | 0.4249 | 0.3714 | 0.178* | |
C93B | 0.6268 (4) | 0.3468 (10) | 0.3647 (6) | 0.120 (5) | |
H93C | 0.6437 | 0.3797 | 0.3898 | 0.144* | |
H93D | 0.6316 | 0.3714 | 0.3352 | 0.144* | |
C94B | 0.6388 (4) | 0.2470 (9) | 0.3678 (4) | 0.100 (4) | |
H94C | 0.6256 | 0.2161 | 0.3396 | 0.120* | |
H94D | 0.6677 | 0.2419 | 0.3697 | 0.120* | |
C95B | 0.6274 (4) | 0.2038 (11) | 0.4083 (4) | 0.111 (4) | |
H95C | 0.6435 | 0.2290 | 0.4366 | 0.133* | |
H95D | 0.6333 | 0.1396 | 0.4077 | 0.133* | |
C90C | 0.4069 (5) | 0.0486 (17) | 0.7386 (5) | 0.097 (6) | 0.625 (18) |
H90E | 0.4107 | 0.0844 | 0.7671 | 0.116* | 0.625 (18) |
H90F | 0.3976 | −0.0110 | 0.7458 | 0.116* | 0.625 (18) |
C91C | 0.3756 (7) | 0.0923 (18) | 0.7023 (6) | 0.095 (7) | 0.625 (18) |
H91E | 0.3839 | 0.1533 | 0.6962 | 0.113* | 0.625 (18) |
H91F | 0.3502 | 0.0959 | 0.7134 | 0.113* | 0.625 (18) |
C92C | 0.3701 (5) | 0.0375 (13) | 0.6581 (5) | 0.096 (6) | 0.625 (18) |
H92E | 0.3610 | −0.0229 | 0.6639 | 0.115* | 0.625 (18) |
H92F | 0.3499 | 0.0655 | 0.6342 | 0.115* | 0.625 (18) |
C93C | 0.4095 (5) | 0.0324 (12) | 0.6414 (5) | 0.087 (5) | 0.625 (18) |
H93E | 0.4175 | 0.0928 | 0.6338 | 0.105* | 0.625 (18) |
H93F | 0.4059 | −0.0035 | 0.6130 | 0.105* | 0.625 (18) |
C94C | 0.4427 (5) | −0.0084 (15) | 0.6769 (6) | 0.090 (5) | 0.625 (18) |
H94E | 0.4370 | −0.0719 | 0.6810 | 0.109* | 0.625 (18) |
H94F | 0.4681 | −0.0041 | 0.6658 | 0.109* | 0.625 (18) |
C95C | 0.4463 (5) | 0.0396 (18) | 0.7228 (6) | 0.099 (7) | 0.625 (18) |
H95E | 0.4650 | 0.0067 | 0.7463 | 0.119* | 0.625 (18) |
H95F | 0.4575 | 0.0994 | 0.7199 | 0.119* | 0.625 (18) |
C90D | 0.3789 (10) | −0.027 (2) | 0.6835 (16) | 0.134 (12) | 0.375 (18) |
H90G | 0.3584 | −0.0545 | 0.6597 | 0.161* | 0.375 (18) |
H90H | 0.3813 | −0.0632 | 0.7119 | 0.161* | 0.375 (18) |
C91D | 0.4189 (11) | −0.025 (2) | 0.6669 (15) | 0.126 (12) | 0.375 (18) |
H91G | 0.4269 | −0.0863 | 0.6601 | 0.152* | 0.375 (18) |
H91H | 0.4166 | 0.0105 | 0.6386 | 0.152* | 0.375 (18) |
C92D | 0.4500 (9) | 0.015 (2) | 0.7052 (18) | 0.118 (12) | 0.375 (18) |
H92G | 0.4763 | 0.0142 | 0.6962 | 0.141* | 0.375 (18) |
H92H | 0.4516 | −0.0197 | 0.7337 | 0.141* | 0.375 (18) |
C93D | 0.4384 (8) | 0.112 (2) | 0.7138 (14) | 0.118 (11) | 0.375 (18) |
H93G | 0.4588 | 0.1397 | 0.7377 | 0.141* | 0.375 (18) |
H93H | 0.4365 | 0.1474 | 0.6852 | 0.141* | 0.375 (18) |
C94D | 0.3984 (10) | 0.112 (2) | 0.7295 (14) | 0.110 (10) | 0.375 (18) |
H94G | 0.3903 | 0.1737 | 0.7346 | 0.133* | 0.375 (18) |
H94H | 0.4008 | 0.0795 | 0.7589 | 0.133* | 0.375 (18) |
C95D | 0.3670 (9) | 0.068 (2) | 0.6930 (19) | 0.110 (13) | 0.375 (18) |
H95G | 0.3413 | 0.0668 | 0.7037 | 0.132* | 0.375 (18) |
H95H | 0.3635 | 0.1024 | 0.6642 | 0.132* | 0.375 (18) |
C90E | 0.3175 (5) | 0.0138 (12) | 0.5099 (7) | 0.142 (7) | 0.842 (10) |
H90I | 0.2957 | −0.0226 | 0.5176 | 0.170* | 0.842 (10) |
H90J | 0.3429 | −0.0123 | 0.5254 | 0.170* | 0.842 (10) |
C91E | 0.3155 (4) | 0.0152 (12) | 0.4579 (6) | 0.129 (6) | 0.842 (10) |
H91I | 0.3388 | 0.0478 | 0.4513 | 0.154* | 0.842 (10) |
H91J | 0.3173 | −0.0465 | 0.4471 | 0.154* | 0.842 (10) |
C92E | 0.2788 (5) | 0.0568 (13) | 0.4312 (7) | 0.157 (8) | 0.842 (10) |
H92I | 0.2553 | 0.0211 | 0.4344 | 0.188* | 0.842 (10) |
H92J | 0.2805 | 0.0594 | 0.3982 | 0.188* | 0.842 (10) |
C93E | 0.2750 (7) | 0.1519 (14) | 0.4500 (9) | 0.180 (10) | 0.842 (10) |
H93I | 0.2971 | 0.1891 | 0.4437 | 0.216* | 0.842 (10) |
H93J | 0.2499 | 0.1790 | 0.4342 | 0.216* | 0.842 (10) |
C94E | 0.2757 (7) | 0.1486 (18) | 0.5018 (9) | 0.202 (11) | 0.842 (10) |
H94I | 0.2730 | 0.2093 | 0.5135 | 0.242* | 0.842 (10) |
H94J | 0.2532 | 0.1128 | 0.5080 | 0.242* | 0.842 (10) |
C95E | 0.3140 (6) | 0.1084 (15) | 0.5262 (9) | 0.188 (10) | 0.842 (10) |
H95I | 0.3148 | 0.1090 | 0.5597 | 0.226* | 0.842 (10) |
H95J | 0.3366 | 0.1439 | 0.5198 | 0.226* | 0.842 (10) |
C90F | 0.297 (4) | 0.055 (8) | 0.534 (3) | 0.20 (4) | 0.158 (10) |
H90K | 0.2802 | 0.0438 | 0.5041 | 0.241* | 0.158 (10) |
H90L | 0.3247 | 0.0627 | 0.5302 | 0.241* | 0.158 (10) |
C91F | 0.283 (3) | 0.140 (7) | 0.556 (4) | 0.20 (4) | 0.158 (10) |
H91K | 0.2837 | 0.1913 | 0.5347 | 0.240* | 0.158 (10) |
H91L | 0.2552 | 0.1329 | 0.5602 | 0.240* | 0.158 (10) |
C92F | 0.310 (4) | 0.158 (6) | 0.602 (4) | 0.22 (4) | 0.158 (10) |
H92K | 0.3034 | 0.2145 | 0.6152 | 0.258* | 0.158 (10) |
H92L | 0.3382 | 0.1611 | 0.5978 | 0.258* | 0.158 (10) |
C93F | 0.305 (4) | 0.080 (8) | 0.635 (3) | 0.22 (4) | 0.158 (10) |
H93K | 0.3210 | 0.0918 | 0.6655 | 0.264* | 0.158 (10) |
H93L | 0.2771 | 0.0745 | 0.6372 | 0.264* | 0.158 (10) |
C94F | 0.320 (4) | −0.005 (7) | 0.614 (4) | 0.22 (4) | 0.158 (10) |
H94K | 0.3478 | 0.0013 | 0.6116 | 0.262* | 0.158 (10) |
H94L | 0.3176 | −0.0557 | 0.6352 | 0.262* | 0.158 (10) |
C95F | 0.294 (4) | −0.022 (6) | 0.567 (4) | 0.21 (4) | 0.158 (10) |
H95K | 0.3029 | −0.0776 | 0.5540 | 0.253* | 0.158 (10) |
H95L | 0.2661 | −0.0306 | 0.5703 | 0.253* | 0.158 (10) |
C90G | 0.487 (3) | 0.509 (3) | 0.746 (3) | 0.36 (3) | 0.5 |
H90M | 0.4652 | 0.5165 | 0.7190 | 0.433* | 0.5 |
H90N | 0.4963 | 0.5680 | 0.7572 | 0.433* | 0.5 |
C91G | 0.521 (2) | 0.456 (4) | 0.731 (3) | 0.35 (3) | 0.5 |
H91M | 0.5314 | 0.4901 | 0.7076 | 0.415* | 0.5 |
H91N | 0.5428 | 0.4505 | 0.7584 | 0.415* | 0.5 |
C92G | 0.509 (2) | 0.364 (4) | 0.713 (2) | 0.34 (3) | 0.5 |
H92M | 0.5321 | 0.3320 | 0.7058 | 0.414* | 0.5 |
H92N | 0.4890 | 0.3690 | 0.6842 | 0.414* | 0.5 |
C93G | 0.491 (3) | 0.310 (2) | 0.749 (3) | 0.34 (3) | 0.5 |
H93M | 0.4787 | 0.2553 | 0.7341 | 0.404* | 0.5 |
H93N | 0.5124 | 0.2925 | 0.7741 | 0.404* | 0.5 |
C94G | 0.4597 (19) | 0.362 (4) | 0.768 (2) | 0.31 (3) | 0.5 |
H94M | 0.4535 | 0.3287 | 0.7951 | 0.370* | 0.5 |
H94N | 0.4352 | 0.3646 | 0.7450 | 0.370* | 0.5 |
C95G | 0.472 (3) | 0.457 (4) | 0.784 (2) | 0.35 (3) | 0.5 |
H95M | 0.4929 | 0.4543 | 0.8116 | 0.419* | 0.5 |
H95N | 0.4487 | 0.4878 | 0.7921 | 0.419* | 0.5 |
C90H | 0.7298 (5) | 0.3270 (13) | 0.5110 (5) | 0.136 (6) | |
H90O | 0.7047 | 0.3006 | 0.5164 | 0.163* | |
H90P | 0.7284 | 0.3917 | 0.5160 | 0.163* | |
C91H | 0.7336 (5) | 0.3106 (12) | 0.4623 (5) | 0.126 (5) | |
H91O | 0.7580 | 0.3391 | 0.4560 | 0.151* | |
H91P | 0.7107 | 0.3368 | 0.4413 | 0.151* | |
C92H | 0.7352 (4) | 0.2122 (12) | 0.4537 (5) | 0.127 (5) | |
H92O | 0.7394 | 0.2009 | 0.4220 | 0.152* | |
H92P | 0.7100 | 0.1839 | 0.4575 | 0.152* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Zn1A | 0.0582 (14) | 0.0268 (11) | 0.0764 (17) | 0.0002 (9) | 0.0105 (13) | −0.0059 (9) |
I11A | 0.1006 (14) | 0.0398 (6) | 0.0708 (9) | 0.0072 (7) | 0.0053 (10) | 0.0074 (5) |
I12A | 0.0706 (11) | 0.0481 (8) | 0.1327 (18) | −0.0177 (7) | 0.0414 (12) | −0.0337 (8) |
I21A | 0.0568 (5) | 0.0288 (5) | 0.0756 (7) | 0.0025 (3) | −0.0192 (4) | −0.0022 (3) |
I22A | 0.0512 (6) | 0.0936 (8) | 0.0574 (6) | −0.0043 (5) | 0.0023 (5) | 0.0203 (5) |
Zn1B | 0.117 (5) | 0.0289 (15) | 0.126 (6) | 0.001 (3) | 0.085 (5) | −0.004 (3) |
I11B | 0.245 (6) | 0.065 (2) | 0.111 (3) | 0.072 (3) | 0.104 (4) | 0.046 (2) |
I12B | 0.119 (4) | 0.0553 (16) | 0.277 (8) | −0.044 (2) | 0.137 (5) | −0.074 (3) |
I21B | 0.223 (10) | 0.184 (9) | 0.418 (18) | 0.001 (6) | −0.202 (11) | 0.045 (8) |
I22B | 0.109 (4) | 0.197 (7) | 0.203 (8) | −0.024 (4) | −0.066 (4) | 0.100 (6) |
Zn2 | 0.0451 (4) | 0.0488 (5) | 0.0608 (5) | −0.0128 (4) | −0.0179 (4) | 0.0109 (4) |
Zn3 | 0.0409 (4) | 0.0324 (4) | 0.0391 (4) | −0.0013 (3) | −0.0081 (3) | 0.0021 (3) |
I31 | 0.0579 (2) | 0.03374 (19) | 0.0551 (2) | −0.00735 (15) | −0.00118 (17) | 0.00445 (15) |
I32 | 0.0556 (2) | 0.0574 (3) | 0.0499 (2) | 0.00911 (18) | 0.00257 (18) | 0.00334 (18) |
N101 | 0.088 (5) | 0.032 (3) | 0.101 (5) | 0.002 (3) | 0.048 (4) | −0.004 (3) |
C102 | 0.114 (8) | 0.069 (6) | 0.135 (10) | −0.033 (6) | 0.070 (8) | −0.050 (6) |
C103 | 0.102 (7) | 0.066 (5) | 0.115 (8) | −0.031 (5) | 0.054 (7) | −0.045 (6) |
C104 | 0.052 (3) | 0.034 (3) | 0.062 (4) | 0.001 (2) | 0.009 (3) | 0.002 (3) |
C105 | 0.068 (4) | 0.047 (4) | 0.074 (5) | −0.006 (3) | 0.019 (4) | −0.002 (3) |
C106 | 0.074 (5) | 0.043 (4) | 0.091 (6) | −0.003 (3) | 0.028 (4) | 0.001 (4) |
N111 | 0.043 (3) | 0.043 (3) | 0.055 (3) | −0.009 (2) | −0.009 (2) | 0.000 (2) |
C112 | 0.068 (5) | 0.075 (5) | 0.061 (5) | −0.029 (4) | −0.003 (4) | −0.019 (4) |
C113 | 0.065 (4) | 0.069 (5) | 0.048 (4) | −0.027 (4) | 0.003 (3) | −0.012 (3) |
C114 | 0.039 (3) | 0.033 (3) | 0.050 (3) | −0.003 (2) | −0.010 (2) | 0.001 (2) |
C115 | 0.045 (3) | 0.035 (3) | 0.048 (3) | 0.001 (2) | −0.010 (2) | −0.002 (2) |
C116 | 0.043 (3) | 0.037 (3) | 0.053 (3) | −0.002 (2) | −0.006 (3) | 0.003 (2) |
N121 | 0.038 (2) | 0.037 (2) | 0.040 (2) | −0.0027 (19) | −0.0074 (19) | 0.0011 (19) |
C122 | 0.048 (3) | 0.039 (3) | 0.051 (3) | −0.009 (2) | 0.001 (3) | 0.002 (3) |
C123 | 0.047 (3) | 0.043 (3) | 0.048 (3) | −0.010 (3) | 0.001 (3) | −0.002 (2) |
C124 | 0.037 (3) | 0.034 (3) | 0.038 (3) | −0.003 (2) | −0.006 (2) | 0.001 (2) |
C125 | 0.035 (3) | 0.039 (3) | 0.043 (3) | −0.005 (2) | −0.006 (2) | 0.001 (2) |
C126 | 0.039 (3) | 0.038 (3) | 0.037 (3) | −0.002 (2) | −0.003 (2) | 0.000 (2) |
C131 | 0.045 (3) | 0.039 (3) | 0.047 (3) | 0.000 (2) | −0.004 (2) | −0.002 (2) |
N132 | 0.046 (3) | 0.034 (2) | 0.052 (3) | −0.002 (2) | −0.001 (2) | −0.001 (2) |
C133 | 0.039 (3) | 0.034 (3) | 0.047 (3) | −0.002 (2) | −0.007 (2) | 0.001 (2) |
N134 | 0.039 (2) | 0.041 (3) | 0.042 (3) | −0.0056 (19) | −0.0071 (19) | 0.000 (2) |
C135 | 0.040 (3) | 0.035 (3) | 0.038 (3) | −0.003 (2) | −0.010 (2) | 0.002 (2) |
N136 | 0.042 (2) | 0.038 (3) | 0.046 (3) | −0.001 (2) | −0.003 (2) | 0.001 (2) |
N141 | 0.050 (3) | 0.041 (3) | 0.057 (3) | −0.011 (2) | −0.020 (2) | 0.009 (2) |
C142 | 0.060 (4) | 0.034 (3) | 0.074 (5) | −0.007 (3) | −0.028 (3) | 0.002 (3) |
C143 | 0.056 (4) | 0.036 (3) | 0.071 (4) | −0.009 (3) | −0.027 (3) | 0.000 (3) |
C144 | 0.043 (3) | 0.035 (3) | 0.044 (3) | −0.009 (2) | −0.007 (2) | 0.003 (2) |
C145 | 0.057 (4) | 0.034 (3) | 0.056 (4) | −0.010 (3) | −0.013 (3) | 0.002 (3) |
C146 | 0.060 (4) | 0.039 (3) | 0.061 (4) | −0.012 (3) | −0.022 (3) | 0.001 (3) |
N151 | 0.040 (2) | 0.032 (2) | 0.043 (3) | 0.0025 (18) | −0.0066 (19) | −0.0006 (19) |
C152 | 0.052 (3) | 0.027 (3) | 0.054 (3) | 0.000 (2) | −0.010 (3) | −0.004 (2) |
C153 | 0.048 (3) | 0.033 (3) | 0.053 (3) | 0.004 (2) | −0.013 (3) | −0.002 (2) |
C154 | 0.037 (3) | 0.025 (2) | 0.045 (3) | −0.0020 (19) | −0.005 (2) | −0.001 (2) |
C155 | 0.051 (3) | 0.032 (3) | 0.057 (4) | 0.005 (2) | −0.015 (3) | −0.003 (2) |
C156 | 0.062 (4) | 0.029 (3) | 0.054 (4) | 0.005 (3) | −0.019 (3) | −0.003 (2) |
N161 | 0.073 (4) | 0.031 (3) | 0.092 (5) | −0.002 (3) | 0.027 (4) | −0.008 (3) |
C162 | 0.100 (6) | 0.032 (3) | 0.081 (6) | 0.013 (4) | 0.001 (5) | −0.003 (3) |
C163 | 0.083 (5) | 0.037 (4) | 0.075 (5) | 0.009 (3) | −0.012 (4) | −0.007 (3) |
C164 | 0.048 (3) | 0.026 (3) | 0.065 (4) | 0.000 (2) | 0.003 (3) | −0.007 (2) |
C165 | 0.058 (4) | 0.037 (3) | 0.081 (5) | −0.004 (3) | −0.002 (4) | −0.010 (3) |
C166 | 0.068 (4) | 0.035 (3) | 0.102 (7) | −0.007 (3) | 0.004 (4) | −0.023 (4) |
C171 | 0.037 (3) | 0.033 (3) | 0.046 (3) | −0.006 (2) | −0.006 (2) | −0.001 (2) |
N172 | 0.037 (2) | 0.031 (2) | 0.049 (3) | −0.0029 (18) | −0.009 (2) | −0.0008 (19) |
C173 | 0.036 (2) | 0.030 (3) | 0.044 (3) | −0.002 (2) | −0.005 (2) | −0.002 (2) |
N174 | 0.041 (2) | 0.028 (2) | 0.051 (3) | −0.0005 (18) | −0.003 (2) | −0.0034 (19) |
C175 | 0.042 (3) | 0.030 (3) | 0.050 (3) | 0.000 (2) | −0.001 (2) | −0.002 (2) |
N176 | 0.041 (2) | 0.031 (2) | 0.050 (3) | −0.0059 (19) | −0.005 (2) | −0.0046 (19) |
C90A | 0.083 (7) | 0.135 (11) | 0.089 (8) | −0.001 (7) | 0.015 (6) | 0.017 (7) |
C91A | 0.123 (11) | 0.165 (15) | 0.108 (11) | 0.014 (11) | 0.022 (9) | −0.019 (10) |
C92A | 0.108 (9) | 0.137 (13) | 0.106 (10) | 0.011 (9) | 0.016 (8) | −0.018 (9) |
C93A | 0.148 (13) | 0.182 (17) | 0.074 (8) | 0.043 (12) | 0.008 (8) | −0.009 (9) |
C94A | 0.126 (12) | 0.204 (19) | 0.090 (9) | 0.044 (12) | −0.004 (8) | −0.025 (10) |
C95A | 0.102 (8) | 0.147 (13) | 0.083 (7) | 0.025 (8) | 0.010 (6) | −0.002 (8) |
C90B | 0.090 (8) | 0.192 (17) | 0.088 (8) | −0.026 (10) | 0.014 (7) | −0.004 (10) |
C91B | 0.123 (10) | 0.150 (13) | 0.077 (7) | 0.020 (9) | 0.029 (7) | −0.021 (8) |
C92B | 0.149 (14) | 0.134 (13) | 0.179 (18) | 0.034 (11) | 0.077 (14) | 0.024 (12) |
C93B | 0.112 (10) | 0.125 (12) | 0.130 (12) | 0.003 (8) | 0.040 (9) | −0.007 (9) |
C94B | 0.094 (7) | 0.133 (11) | 0.068 (6) | −0.009 (7) | 0.003 (5) | −0.009 (6) |
C95B | 0.096 (8) | 0.146 (12) | 0.084 (8) | −0.014 (8) | 0.000 (6) | 0.004 (8) |
C90C | 0.085 (10) | 0.136 (16) | 0.069 (9) | 0.001 (11) | 0.014 (8) | 0.006 (10) |
C91C | 0.109 (14) | 0.111 (17) | 0.069 (11) | 0.024 (12) | 0.030 (10) | 0.025 (11) |
C92C | 0.115 (13) | 0.100 (13) | 0.069 (9) | 0.016 (10) | 0.006 (9) | 0.023 (9) |
C93C | 0.120 (12) | 0.080 (10) | 0.068 (9) | 0.007 (9) | 0.034 (8) | 0.013 (7) |
C94C | 0.088 (11) | 0.103 (14) | 0.086 (11) | −0.003 (10) | 0.030 (10) | 0.013 (10) |
C95C | 0.092 (12) | 0.113 (17) | 0.094 (13) | −0.005 (11) | 0.018 (10) | −0.007 (11) |
C90D | 0.15 (2) | 0.09 (2) | 0.18 (3) | 0.001 (19) | 0.06 (2) | −0.01 (2) |
C91D | 0.13 (2) | 0.073 (18) | 0.18 (3) | 0.006 (18) | 0.05 (2) | −0.019 (19) |
C92D | 0.090 (19) | 0.12 (2) | 0.15 (3) | −0.002 (18) | 0.05 (2) | −0.02 (2) |
C93D | 0.091 (18) | 0.12 (2) | 0.14 (2) | 0.011 (17) | 0.014 (18) | 0.02 (2) |
C94D | 0.11 (2) | 0.10 (2) | 0.13 (2) | −0.001 (18) | 0.028 (19) | 0.009 (19) |
C95D | 0.14 (2) | 0.066 (17) | 0.13 (3) | 0.004 (17) | 0.03 (2) | 0.032 (18) |
C90E | 0.092 (10) | 0.148 (15) | 0.184 (17) | −0.039 (10) | 0.024 (11) | −0.042 (14) |
C91E | 0.085 (9) | 0.137 (13) | 0.169 (16) | −0.013 (9) | 0.037 (10) | −0.021 (12) |
C92E | 0.105 (11) | 0.136 (15) | 0.22 (2) | −0.029 (11) | 0.015 (13) | −0.019 (15) |
C93E | 0.128 (14) | 0.146 (16) | 0.25 (2) | 0.023 (13) | −0.003 (17) | −0.003 (19) |
C94E | 0.134 (15) | 0.19 (2) | 0.26 (2) | 0.042 (15) | −0.009 (19) | −0.05 (2) |
C95E | 0.095 (11) | 0.22 (2) | 0.24 (2) | −0.033 (14) | 0.007 (14) | −0.071 (19) |
C90F | 0.17 (5) | 0.20 (5) | 0.23 (5) | −0.05 (4) | 0.03 (4) | 0.01 (4) |
C91F | 0.17 (5) | 0.20 (5) | 0.22 (5) | −0.04 (4) | 0.03 (4) | 0.01 (4) |
C92F | 0.19 (5) | 0.21 (5) | 0.24 (5) | −0.02 (4) | 0.03 (4) | 0.02 (4) |
C93F | 0.20 (5) | 0.21 (5) | 0.25 (5) | −0.03 (4) | 0.02 (4) | 0.01 (4) |
C94F | 0.20 (5) | 0.20 (5) | 0.24 (5) | −0.03 (4) | 0.02 (4) | 0.00 (4) |
C95F | 0.18 (5) | 0.20 (5) | 0.24 (5) | −0.03 (4) | 0.03 (4) | 0.01 (4) |
C90G | 0.38 (5) | 0.37 (4) | 0.34 (4) | −0.11 (4) | 0.07 (4) | 0.11 (4) |
C91G | 0.38 (5) | 0.35 (4) | 0.31 (4) | −0.12 (4) | 0.07 (3) | 0.14 (4) |
C92G | 0.40 (5) | 0.32 (4) | 0.32 (4) | −0.10 (4) | 0.08 (4) | 0.14 (4) |
C93G | 0.40 (5) | 0.29 (4) | 0.32 (4) | −0.12 (4) | 0.05 (4) | 0.16 (3) |
C94G | 0.37 (5) | 0.30 (4) | 0.27 (4) | −0.11 (3) | 0.10 (3) | 0.16 (3) |
C95G | 0.38 (5) | 0.37 (4) | 0.31 (4) | −0.08 (4) | 0.07 (3) | 0.12 (4) |
C90H | 0.124 (11) | 0.179 (16) | 0.101 (10) | 0.031 (11) | 0.013 (9) | 0.010 (10) |
C91H | 0.106 (9) | 0.150 (14) | 0.113 (11) | 0.011 (9) | −0.002 (8) | 0.028 (10) |
C92H | 0.104 (9) | 0.158 (14) | 0.109 (10) | 0.019 (9) | −0.004 (8) | −0.032 (10) |
Zn1A—N101 | 2.062 (9) | C90B—C95B | 1.505 (18) |
Zn1A—N161i | 2.114 (8) | C90B—H90C | 0.9900 |
Zn1A—I12A | 2.526 (5) | C90B—H90D | 0.9900 |
Zn1A—I11A | 2.546 (5) | C91B—C92B | 1.58 (2) |
I21A—Zn2 | 2.4901 (13) | C91B—H91C | 0.9900 |
I22A—Zn2 | 2.5266 (16) | C91B—H91D | 0.9900 |
Zn1B—N161i | 2.057 (9) | C92B—C93B | 1.49 (2) |
Zn1B—N101 | 2.058 (9) | C92B—H92C | 0.9900 |
Zn1B—I12B | 2.508 (8) | C92B—H92D | 0.9900 |
Zn1B—I11B | 2.551 (8) | C93B—C94B | 1.559 (19) |
I21B—Zn2 | 2.361 (13) | C93B—H93C | 0.9900 |
I22B—Zn2 | 2.453 (10) | C93B—H93D | 0.9900 |
Zn2—N141 | 2.064 (5) | C94B—C95B | 1.482 (17) |
Zn2—N111 | 2.087 (5) | C94B—H94C | 0.9900 |
Zn3—N121 | 2.083 (5) | C94B—H94D | 0.9900 |
Zn3—N151ii | 2.094 (5) | C95B—H95C | 0.9900 |
Zn3—I32 | 2.5235 (10) | C95B—H95D | 0.9900 |
Zn3—I31 | 2.5262 (9) | C90C—C95C | 1.519 (16) |
N101—C102 | 1.307 (12) | C90C—C91C | 1.525 (16) |
N101—C106 | 1.343 (11) | C90C—H90E | 0.9900 |
C102—C103 | 1.368 (13) | C90C—H90F | 0.9900 |
C102—H102 | 0.9500 | C91C—C92C | 1.530 (17) |
C103—C104 | 1.376 (11) | C91C—H91E | 0.9900 |
C103—H103 | 0.9500 | C91C—H91F | 0.9900 |
C104—C105 | 1.378 (10) | C92C—C93C | 1.527 (16) |
C104—C131 | 1.458 (10) | C92C—H92E | 0.9900 |
C105—C106 | 1.384 (12) | C92C—H92F | 0.9900 |
C105—H105 | 0.9500 | C93C—C94C | 1.531 (16) |
C106—H106 | 0.9500 | C93C—H93E | 0.9900 |
N111—C116 | 1.323 (8) | C93C—H93F | 0.9900 |
N111—C112 | 1.335 (11) | C94C—C95C | 1.526 (16) |
C112—C113 | 1.354 (11) | C94C—H94E | 0.9900 |
C112—H112 | 0.9500 | C94C—H94F | 0.9900 |
C113—C114 | 1.390 (9) | C95C—H95E | 0.9900 |
C113—H113 | 0.9500 | C95C—H95F | 0.9900 |
C114—C115 | 1.362 (10) | C90D—C95D | 1.529 (19) |
C114—C133 | 1.486 (8) | C90D—C91D | 1.546 (19) |
C115—C116 | 1.377 (9) | C90D—H90G | 0.9900 |
C115—H115 | 0.9500 | C90D—H90H | 0.9900 |
C116—H116 | 0.9500 | C91D—C92D | 1.534 (19) |
N121—C122 | 1.329 (9) | C91D—H91G | 0.9900 |
N121—C126 | 1.347 (8) | C91D—H91H | 0.9900 |
C122—C123 | 1.360 (9) | C92D—C93D | 1.549 (19) |
C122—H122 | 0.9500 | C92D—H92G | 0.9900 |
C123—C124 | 1.395 (8) | C92D—H92H | 0.9900 |
C123—H123 | 0.9500 | C93D—C94D | 1.530 (19) |
C124—C125 | 1.388 (9) | C93D—H93G | 0.9900 |
C124—C135 | 1.486 (8) | C93D—H93H | 0.9900 |
C125—C126 | 1.376 (8) | C94D—C95D | 1.535 (19) |
C125—H125 | 0.9500 | C94D—H94G | 0.9900 |
C126—H126 | 0.9500 | C94D—H94H | 0.9900 |
C131—N136 | 1.338 (8) | C95D—H95G | 0.9900 |
C131—N132 | 1.348 (8) | C95D—H95H | 0.9900 |
N132—C133 | 1.319 (9) | C90E—C95E | 1.517 (17) |
C133—N134 | 1.339 (8) | C90E—C91E | 1.530 (16) |
N134—C135 | 1.353 (8) | C90E—H90I | 0.9900 |
C135—N136 | 1.317 (8) | C90E—H90J | 0.9900 |
N141—C146 | 1.330 (9) | C91E—C92E | 1.496 (16) |
N141—C142 | 1.342 (8) | C91E—H91I | 0.9900 |
C142—C143 | 1.376 (9) | C91E—H91J | 0.9900 |
C142—H142 | 0.9500 | C92E—C93E | 1.554 (16) |
C143—C144 | 1.383 (9) | C92E—H92I | 0.9900 |
C143—H143 | 0.9500 | C92E—H92J | 0.9900 |
C144—C145 | 1.378 (8) | C93E—C94E | 1.532 (18) |
C144—C171 | 1.484 (8) | C93E—H93I | 0.9900 |
C145—C146 | 1.381 (9) | C93E—H93J | 0.9900 |
C145—H145 | 0.9500 | C94E—C95E | 1.507 (17) |
C146—H146 | 0.9500 | C94E—H94I | 0.9900 |
N151—C156 | 1.321 (8) | C94E—H94J | 0.9900 |
N151—C152 | 1.340 (8) | C95E—H95I | 0.9900 |
N151—Zn3iii | 2.094 (5) | C95E—H95J | 0.9900 |
C152—C153 | 1.380 (8) | C90F—C95F | 1.54 (2) |
C152—H152 | 0.9500 | C90F—C91F | 1.54 (2) |
C153—C154 | 1.390 (8) | C90F—H90K | 0.9900 |
C153—H153 | 0.9500 | C90F—H90L | 0.9900 |
C154—C155 | 1.377 (8) | C91F—C92F | 1.54 (2) |
C154—C173 | 1.481 (7) | C91F—H91K | 0.9900 |
C155—C156 | 1.382 (9) | C91F—H91L | 0.9900 |
C155—H155 | 0.9500 | C92F—C93F | 1.54 (2) |
C156—H156 | 0.9500 | C92F—H92K | 0.9900 |
N161—C166 | 1.315 (12) | C92F—H92L | 0.9900 |
N161—C162 | 1.325 (11) | C93F—C94F | 1.54 (2) |
N161—Zn1Biv | 2.057 (9) | C93F—H93K | 0.9900 |
N161—Zn1Aiv | 2.114 (8) | C93F—H93L | 0.9900 |
C162—C163 | 1.392 (10) | C94F—C95F | 1.54 (2) |
C162—H162 | 0.9500 | C94F—H94K | 0.9900 |
C163—C164 | 1.363 (11) | C94F—H94L | 0.9900 |
C163—H163 | 0.9500 | C95F—H95K | 0.9900 |
C164—C165 | 1.370 (10) | C95F—H95L | 0.9900 |
C164—C175 | 1.493 (8) | C90G—C91G | 1.54 (2) |
C165—C166 | 1.388 (10) | C90G—C95G | 1.54 (2) |
C165—H165 | 0.9500 | C90G—H90M | 0.9900 |
C166—H166 | 0.9500 | C90G—H90N | 0.9900 |
C171—N176 | 1.333 (8) | C91G—C92G | 1.53 (2) |
C171—N172 | 1.346 (7) | C91G—H91M | 0.9900 |
N172—C173 | 1.331 (7) | C91G—H91N | 0.9900 |
C173—N174 | 1.338 (7) | C92G—C93G | 1.55 (2) |
N174—C175 | 1.332 (8) | C92G—H92M | 0.9900 |
C175—N176 | 1.328 (8) | C92G—H92N | 0.9900 |
C90A—C91A | 1.500 (19) | C93G—C94G | 1.53 (2) |
C90A—C95A | 1.53 (2) | C93G—H93M | 0.9900 |
C90A—H90A | 0.9900 | C93G—H93N | 0.9900 |
C90A—H90B | 0.9900 | C94G—C95G | 1.54 (2) |
C91A—C92A | 1.52 (2) | C94G—H94M | 0.9900 |
C91A—H91A | 0.9900 | C94G—H94N | 0.9900 |
C91A—H91B | 0.9900 | C95G—H95M | 0.9900 |
C92A—C93A | 1.51 (2) | C95G—H95N | 0.9900 |
C92A—H92A | 0.9900 | C90H—C91H | 1.49 (2) |
C92A—H92B | 0.9900 | C90H—C92Hv | 1.56 (2) |
C93A—C94A | 1.492 (19) | C90H—H90O | 0.9900 |
C93A—H93A | 0.9900 | C90H—H90P | 0.9900 |
C93A—H93B | 0.9900 | C91H—C92H | 1.51 (2) |
C94A—C95A | 1.496 (18) | C91H—H91O | 0.9900 |
C94A—H94A | 0.9900 | C91H—H91P | 0.9900 |
C94A—H94B | 0.9900 | C92H—C90Hv | 1.56 (2) |
C95A—H95A | 0.9900 | C92H—H92O | 0.9900 |
C95A—H95B | 0.9900 | C92H—H92P | 0.9900 |
C90B—C91B | 1.43 (2) | ||
N101—Zn1A—N161i | 101.2 (4) | H92C—C92B—H92D | 108.2 |
N101—Zn1A—I12A | 102.4 (3) | C92B—C93B—C94B | 112.6 (13) |
N161i—Zn1A—I12A | 107.6 (3) | C92B—C93B—H93C | 109.1 |
N101—Zn1A—I11A | 110.6 (3) | C94B—C93B—H93C | 109.1 |
N161i—Zn1A—I11A | 109.0 (3) | C92B—C93B—H93D | 109.1 |
I12A—Zn1A—I11A | 123.7 (3) | C94B—C93B—H93D | 109.1 |
N161i—Zn1B—N101 | 103.3 (4) | H93C—C93B—H93D | 107.8 |
N161i—Zn1B—I12B | 113.9 (4) | C95B—C94B—C93B | 111.5 (12) |
N101—Zn1B—I12B | 112.4 (4) | C95B—C94B—H94C | 109.3 |
N161i—Zn1B—I11B | 101.2 (4) | C93B—C94B—H94C | 109.3 |
N101—Zn1B—I11B | 98.9 (5) | C95B—C94B—H94D | 109.3 |
I12B—Zn1B—I11B | 124.4 (3) | C93B—C94B—H94D | 109.3 |
N141—Zn2—N111 | 99.7 (2) | H94C—C94B—H94D | 108.0 |
N141—Zn2—I21B | 108.4 (3) | C94B—C95B—C90B | 112.1 (12) |
N111—Zn2—I21B | 110.6 (4) | C94B—C95B—H95C | 109.2 |
N141—Zn2—I22B | 107.4 (3) | C90B—C95B—H95C | 109.2 |
N111—Zn2—I22B | 107.4 (3) | C94B—C95B—H95D | 109.2 |
I21B—Zn2—I22B | 121.2 (6) | C90B—C95B—H95D | 109.2 |
N141—Zn2—I21A | 105.98 (18) | H95C—C95B—H95D | 107.9 |
N111—Zn2—I21A | 106.32 (17) | C95C—C90C—C91C | 112.0 (15) |
N141—Zn2—I22A | 103.6 (2) | C95C—C90C—H90E | 109.2 |
N111—Zn2—I22A | 106.93 (18) | C91C—C90C—H90E | 109.2 |
I21A—Zn2—I22A | 130.32 (6) | C95C—C90C—H90F | 109.2 |
N121—Zn3—N151ii | 97.64 (18) | C91C—C90C—H90F | 109.2 |
N121—Zn3—I32 | 107.39 (15) | H90E—C90C—H90F | 107.9 |
N151ii—Zn3—I32 | 104.77 (15) | C90C—C91C—C92C | 109.2 (15) |
N121—Zn3—I31 | 107.97 (15) | C90C—C91C—H91E | 109.8 |
N151ii—Zn3—I31 | 106.73 (14) | C92C—C91C—H91E | 109.8 |
I32—Zn3—I31 | 128.12 (3) | C90C—C91C—H91F | 109.8 |
C102—N101—C106 | 118.0 (8) | C92C—C91C—H91F | 109.8 |
C102—N101—Zn1B | 128.1 (7) | H91E—C91C—H91F | 108.3 |
C106—N101—Zn1B | 113.8 (7) | C93C—C92C—C91C | 109.2 (14) |
C102—N101—Zn1A | 118.4 (7) | C93C—C92C—H92E | 109.8 |
C106—N101—Zn1A | 123.0 (6) | C91C—C92C—H92E | 109.8 |
N101—C102—C103 | 123.0 (9) | C93C—C92C—H92F | 109.8 |
N101—C102—H102 | 118.5 | C91C—C92C—H92F | 109.8 |
C103—C102—H102 | 118.5 | H92E—C92C—H92F | 108.3 |
C102—C103—C104 | 120.6 (9) | C92C—C93C—C94C | 113.0 (12) |
C102—C103—H103 | 119.7 | C92C—C93C—H93E | 109.0 |
C104—C103—H103 | 119.7 | C94C—C93C—H93E | 109.0 |
C103—C104—C105 | 116.6 (7) | C92C—C93C—H93F | 109.0 |
C103—C104—C131 | 123.1 (7) | C94C—C93C—H93F | 109.0 |
C105—C104—C131 | 120.3 (7) | H93E—C93C—H93F | 107.8 |
C104—C105—C106 | 119.9 (8) | C95C—C94C—C93C | 110.4 (15) |
C104—C105—H105 | 120.1 | C95C—C94C—H94E | 109.6 |
C106—C105—H105 | 120.1 | C93C—C94C—H94E | 109.6 |
N101—C106—C105 | 121.9 (8) | C95C—C94C—H94F | 109.6 |
N101—C106—H106 | 119.0 | C93C—C94C—H94F | 109.6 |
C105—C106—H106 | 119.0 | H94E—C94C—H94F | 108.1 |
C116—N111—C112 | 117.5 (6) | C90C—C95C—C94C | 112.8 (15) |
C116—N111—Zn2 | 122.6 (5) | C90C—C95C—H95E | 109.0 |
C112—N111—Zn2 | 119.8 (4) | C94C—C95C—H95E | 109.0 |
N111—C112—C113 | 123.9 (7) | C90C—C95C—H95F | 109.0 |
N111—C112—H112 | 118.1 | C94C—C95C—H95F | 109.0 |
C113—C112—H112 | 118.1 | H95E—C95C—H95F | 107.8 |
C112—C113—C114 | 118.2 (7) | C95D—C90D—C91D | 109 (2) |
C112—C113—H113 | 120.9 | C95D—C90D—H90G | 109.9 |
C114—C113—H113 | 120.9 | C91D—C90D—H90G | 109.9 |
C115—C114—C113 | 118.3 (6) | C95D—C90D—H90H | 109.9 |
C115—C114—C133 | 121.8 (5) | C91D—C90D—H90H | 109.9 |
C113—C114—C133 | 119.9 (6) | H90G—C90D—H90H | 108.3 |
C114—C115—C116 | 119.6 (6) | C92D—C91D—C90D | 108 (2) |
C114—C115—H115 | 120.2 | C92D—C91D—H91G | 110.1 |
C116—C115—H115 | 120.2 | C90D—C91D—H91G | 110.1 |
N111—C116—C115 | 122.4 (7) | C92D—C91D—H91H | 110.1 |
N111—C116—H116 | 118.8 | C90D—C91D—H91H | 110.1 |
C115—C116—H116 | 118.8 | H91G—C91D—H91H | 108.4 |
C122—N121—C126 | 118.5 (5) | C91D—C92D—C93D | 110 (2) |
C122—N121—Zn3 | 118.3 (4) | C91D—C92D—H92G | 109.8 |
C126—N121—Zn3 | 122.1 (4) | C93D—C92D—H92G | 109.8 |
N121—C122—C123 | 122.8 (6) | C91D—C92D—H92H | 109.8 |
N121—C122—H122 | 118.6 | C93D—C92D—H92H | 109.8 |
C123—C122—H122 | 118.6 | H92G—C92D—H92H | 108.2 |
C122—C123—C124 | 119.7 (6) | C94D—C93D—C92D | 109 (2) |
C122—C123—H123 | 120.2 | C94D—C93D—H93G | 109.9 |
C124—C123—H123 | 120.2 | C92D—C93D—H93G | 109.9 |
C125—C124—C123 | 117.4 (5) | C94D—C93D—H93H | 109.9 |
C125—C124—C135 | 122.4 (5) | C92D—C93D—H93H | 109.9 |
C123—C124—C135 | 120.1 (6) | H93G—C93D—H93H | 108.3 |
C126—C125—C124 | 119.6 (5) | C93D—C94D—C95D | 110 (2) |
C126—C125—H125 | 120.2 | C93D—C94D—H94G | 109.7 |
C124—C125—H125 | 120.2 | C95D—C94D—H94G | 109.7 |
N121—C126—C125 | 121.9 (6) | C93D—C94D—H94H | 109.7 |
N121—C126—H126 | 119.1 | C95D—C94D—H94H | 109.7 |
C125—C126—H126 | 119.1 | H94G—C94D—H94H | 108.2 |
N136—C131—N132 | 124.0 (6) | C90D—C95D—C94D | 111 (2) |
N136—C131—C104 | 117.5 (6) | C90D—C95D—H95G | 109.4 |
N132—C131—C104 | 118.5 (6) | C94D—C95D—H95G | 109.4 |
C133—N132—C131 | 115.0 (5) | C90D—C95D—H95H | 109.4 |
N132—C133—N134 | 126.6 (5) | C94D—C95D—H95H | 109.4 |
N132—C133—C114 | 117.3 (5) | H95G—C95D—H95H | 108.0 |
N134—C133—C114 | 116.0 (6) | C95E—C90E—C91E | 108.3 (16) |
C133—N134—C135 | 112.8 (5) | C95E—C90E—H90I | 110.0 |
N136—C135—N134 | 126.1 (5) | C91E—C90E—H90I | 110.0 |
N136—C135—C124 | 116.7 (5) | C95E—C90E—H90J | 110.0 |
N134—C135—C124 | 117.2 (6) | C91E—C90E—H90J | 110.0 |
C135—N136—C131 | 115.4 (5) | H90I—C90E—H90J | 108.4 |
C146—N141—C142 | 118.7 (6) | C92E—C91E—C90E | 114.6 (14) |
C146—N141—Zn2 | 119.0 (4) | C92E—C91E—H91I | 108.6 |
C142—N141—Zn2 | 122.2 (5) | C90E—C91E—H91I | 108.6 |
N141—C142—C143 | 122.0 (6) | C92E—C91E—H91J | 108.6 |
N141—C142—H142 | 119.0 | C90E—C91E—H91J | 108.6 |
C143—C142—H142 | 119.0 | H91I—C91E—H91J | 107.6 |
C142—C143—C144 | 119.2 (6) | C91E—C92E—C93E | 108.4 (14) |
C142—C143—H143 | 120.4 | C91E—C92E—H92I | 110.0 |
C144—C143—H143 | 120.4 | C93E—C92E—H92I | 110.0 |
C145—C144—C143 | 118.7 (6) | C91E—C92E—H92J | 110.0 |
C145—C144—C171 | 120.6 (5) | C93E—C92E—H92J | 110.0 |
C143—C144—C171 | 120.7 (5) | H92I—C92E—H92J | 108.4 |
C144—C145—C146 | 118.9 (6) | C94E—C93E—C92E | 110.0 (18) |
C144—C145—H145 | 120.5 | C94E—C93E—H93I | 109.7 |
C146—C145—H145 | 120.5 | C92E—C93E—H93I | 109.7 |
N141—C146—C145 | 122.5 (6) | C94E—C93E—H93J | 109.7 |
N141—C146—H146 | 118.8 | C92E—C93E—H93J | 109.7 |
C145—C146—H146 | 118.8 | H93I—C93E—H93J | 108.2 |
C156—N151—C152 | 118.0 (5) | C95E—C94E—C93E | 110.2 (18) |
C156—N151—Zn3iii | 122.2 (4) | C95E—C94E—H94I | 109.6 |
C152—N151—Zn3iii | 119.3 (4) | C93E—C94E—H94I | 109.6 |
N151—C152—C153 | 122.5 (5) | C95E—C94E—H94J | 109.6 |
N151—C152—H152 | 118.8 | C93E—C94E—H94J | 109.6 |
C153—C152—H152 | 118.8 | H94I—C94E—H94J | 108.1 |
C152—C153—C154 | 118.6 (5) | C94E—C95E—C90E | 109.8 (16) |
C152—C153—H153 | 120.7 | C94E—C95E—H95I | 109.7 |
C154—C153—H153 | 120.7 | C90E—C95E—H95I | 109.7 |
C155—C154—C153 | 118.7 (5) | C94E—C95E—H95J | 109.7 |
C155—C154—C173 | 119.6 (5) | C90E—C95E—H95J | 109.7 |
C153—C154—C173 | 121.6 (5) | H95I—C95E—H95J | 108.2 |
C154—C155—C156 | 118.5 (6) | C95F—C90F—C91F | 109 (3) |
C154—C155—H155 | 120.8 | C95F—C90F—H90K | 110.0 |
C156—C155—H155 | 120.8 | C91F—C90F—H90K | 110.0 |
N151—C156—C155 | 123.4 (6) | C95F—C90F—H90L | 110.0 |
N151—C156—H156 | 118.3 | C91F—C90F—H90L | 110.0 |
C155—C156—H156 | 118.3 | H90K—C90F—H90L | 108.4 |
C166—N161—C162 | 117.7 (6) | C92F—C91F—C90F | 108 (3) |
C166—N161—Zn1Biv | 115.8 (7) | C92F—C91F—H91K | 110.0 |
C162—N161—Zn1Biv | 126.4 (7) | C90F—C91F—H91K | 110.0 |
C166—N161—Zn1Aiv | 128.3 (5) | C92F—C91F—H91L | 110.0 |
C162—N161—Zn1Aiv | 113.7 (6) | C90F—C91F—H91L | 110.0 |
N161—C162—C163 | 122.6 (8) | H91K—C91F—H91L | 108.4 |
N161—C162—H162 | 118.7 | C91F—C92F—C93F | 108 (3) |
C163—C162—H162 | 118.7 | C91F—C92F—H92K | 110.1 |
C164—C163—C162 | 118.9 (8) | C93F—C92F—H92K | 110.1 |
C164—C163—H163 | 120.5 | C91F—C92F—H92L | 110.1 |
C162—C163—H163 | 120.5 | C93F—C92F—H92L | 110.1 |
C163—C164—C165 | 118.9 (6) | H92K—C92F—H92L | 108.4 |
C163—C164—C175 | 118.5 (6) | C94F—C93F—C92F | 108 (3) |
C165—C164—C175 | 122.6 (6) | C94F—C93F—H93K | 110.1 |
C164—C165—C166 | 118.3 (8) | C92F—C93F—H93K | 110.1 |
C164—C165—H165 | 120.9 | C94F—C93F—H93L | 110.1 |
C166—C165—H165 | 120.9 | C92F—C93F—H93L | 110.1 |
N161—C166—C165 | 123.5 (7) | H93K—C93F—H93L | 108.4 |
N161—C166—H166 | 118.3 | C95F—C94F—C93F | 109 (3) |
C165—C166—H166 | 118.3 | C95F—C94F—H94K | 109.9 |
N176—C171—N172 | 125.4 (5) | C93F—C94F—H94K | 109.9 |
N176—C171—C144 | 118.0 (5) | C95F—C94F—H94L | 109.9 |
N172—C171—C144 | 116.6 (5) | C93F—C94F—H94L | 109.9 |
C173—N172—C171 | 114.6 (5) | H94K—C94F—H94L | 108.3 |
N172—C173—N174 | 124.6 (5) | C90F—C95F—C94F | 111 (3) |
N172—C173—C154 | 118.2 (5) | C90F—C95F—H95K | 109.5 |
N174—C173—C154 | 117.1 (5) | C94F—C95F—H95K | 109.5 |
C175—N174—C173 | 115.4 (5) | C90F—C95F—H95L | 109.5 |
N176—C175—N174 | 125.2 (5) | C94F—C95F—H95L | 109.5 |
N176—C175—C164 | 119.0 (5) | H95K—C95F—H95L | 108.1 |
N174—C175—C164 | 115.8 (5) | C91G—C90G—C95G | 109 (3) |
C175—N176—C171 | 114.7 (5) | C91G—C90G—H90M | 110.0 |
C91A—C90A—C95A | 111.9 (12) | C95G—C90G—H90M | 110.0 |
C91A—C90A—H90A | 109.2 | C91G—C90G—H90N | 110.0 |
C95A—C90A—H90A | 109.2 | C95G—C90G—H90N | 110.0 |
C91A—C90A—H90B | 109.2 | H90M—C90G—H90N | 108.3 |
C95A—C90A—H90B | 109.2 | C92G—C91G—C90G | 113 (3) |
H90A—C90A—H90B | 107.9 | C92G—C91G—H91M | 109.0 |
C90A—C91A—C92A | 110.7 (13) | C90G—C91G—H91M | 109.0 |
C90A—C91A—H91A | 109.5 | C92G—C91G—H91N | 109.0 |
C92A—C91A—H91A | 109.5 | C90G—C91G—H91N | 109.0 |
C90A—C91A—H91B | 109.5 | H91M—C91G—H91N | 107.8 |
C92A—C91A—H91B | 109.5 | C91G—C92G—C93G | 110 (3) |
H91A—C91A—H91B | 108.1 | C91G—C92G—H92M | 109.6 |
C93A—C92A—C91A | 111.0 (14) | C93G—C92G—H92M | 109.6 |
C93A—C92A—H92A | 109.4 | C91G—C92G—H92N | 109.6 |
C91A—C92A—H92A | 109.4 | C93G—C92G—H92N | 109.6 |
C93A—C92A—H92B | 109.4 | H92M—C92G—H92N | 108.1 |
C91A—C92A—H92B | 109.4 | C94G—C93G—C92G | 113 (3) |
H92A—C92A—H92B | 108.0 | C94G—C93G—H93M | 108.9 |
C94A—C93A—C92A | 111.1 (15) | C92G—C93G—H93M | 108.9 |
C94A—C93A—H93A | 109.4 | C94G—C93G—H93N | 108.9 |
C92A—C93A—H93A | 109.4 | C92G—C93G—H93N | 108.9 |
C94A—C93A—H93B | 109.4 | H93M—C93G—H93N | 107.8 |
C92A—C93A—H93B | 109.4 | C93G—C94G—C95G | 115 (3) |
H93A—C93A—H93B | 108.0 | C93G—C94G—H94M | 108.6 |
C93A—C94A—C95A | 113.5 (13) | C95G—C94G—H94M | 108.6 |
C93A—C94A—H94A | 108.9 | C93G—C94G—H94N | 108.6 |
C95A—C94A—H94A | 108.9 | C95G—C94G—H94N | 108.6 |
C93A—C94A—H94B | 108.9 | H94M—C94G—H94N | 107.6 |
C95A—C94A—H94B | 108.9 | C94G—C95G—C90G | 111 (3) |
H94A—C94A—H94B | 107.7 | C94G—C95G—H95M | 109.4 |
C94A—C95A—C90A | 109.5 (13) | C90G—C95G—H95M | 109.4 |
C94A—C95A—H95A | 109.8 | C94G—C95G—H95N | 109.4 |
C90A—C95A—H95A | 109.8 | C90G—C95G—H95N | 109.4 |
C94A—C95A—H95B | 109.8 | H95M—C95G—H95N | 108.0 |
C90A—C95A—H95B | 109.8 | C91H—C90H—C92Hv | 113.0 (13) |
H95A—C95A—H95B | 108.2 | C91H—C90H—H90O | 109.0 |
C91B—C90B—C95B | 111.0 (14) | C92Hv—C90H—H90O | 109.0 |
C91B—C90B—H90C | 109.4 | C91H—C90H—H90P | 109.0 |
C95B—C90B—H90C | 109.4 | C92Hv—C90H—H90P | 109.0 |
C91B—C90B—H90D | 109.4 | H90O—C90H—H90P | 107.8 |
C95B—C90B—H90D | 109.4 | C90H—C91H—C92H | 109.8 (14) |
H90C—C90B—H90D | 108.0 | C90H—C91H—H91O | 109.7 |
C90B—C91B—C92B | 113.5 (12) | C92H—C91H—H91O | 109.7 |
C90B—C91B—H91C | 108.9 | C90H—C91H—H91P | 109.7 |
C92B—C91B—H91C | 108.9 | C92H—C91H—H91P | 109.7 |
C90B—C91B—H91D | 108.9 | H91O—C91H—H91P | 108.2 |
C92B—C91B—H91D | 108.9 | C91H—C92H—C90Hv | 107.9 (13) |
H91C—C91B—H91D | 107.7 | C91H—C92H—H92O | 110.1 |
C93B—C92B—C91B | 109.6 (15) | C90Hv—C92H—H92O | 110.1 |
C93B—C92B—H92C | 109.7 | C91H—C92H—H92P | 110.1 |
C91B—C92B—H92C | 109.7 | C90Hv—C92H—H92P | 110.1 |
C93B—C92B—H92D | 109.7 | H92O—C92H—H92P | 108.4 |
C91B—C92B—H92D | 109.7 | ||
C106—N101—C102—C103 | −2.3 (19) | Zn1Aiv—N161—C162—C163 | 176.9 (8) |
Zn1B—N101—C102—C103 | 179.9 (11) | N161—C162—C163—C164 | −0.9 (16) |
Zn1A—N101—C102—C103 | 169.2 (11) | C162—C163—C164—C165 | −0.2 (14) |
N101—C102—C103—C104 | 1 (2) | C162—C163—C164—C175 | −179.9 (8) |
C102—C103—C104—C105 | 0.2 (17) | C163—C164—C165—C166 | −0.1 (12) |
C102—C103—C104—C131 | 178.0 (11) | C175—C164—C165—C166 | 179.7 (7) |
C103—C104—C105—C106 | −0.2 (13) | C162—N161—C166—C165 | −2.5 (14) |
C131—C104—C105—C106 | −178.1 (7) | Zn1Biv—N161—C166—C165 | 179.9 (7) |
C102—N101—C106—C105 | 2.2 (15) | Zn1Aiv—N161—C166—C165 | −176.3 (7) |
Zn1B—N101—C106—C105 | −179.7 (8) | C164—C165—C166—N161 | 1.5 (14) |
Zn1A—N101—C106—C105 | −168.9 (7) | C145—C144—C171—N176 | 9.9 (10) |
C104—C105—C106—N101 | −1.0 (13) | C143—C144—C171—N176 | −171.5 (7) |
C116—N111—C112—C113 | −1.7 (13) | C145—C144—C171—N172 | −170.6 (6) |
Zn2—N111—C112—C113 | −178.0 (7) | C143—C144—C171—N172 | 7.9 (10) |
N111—C112—C113—C114 | 2.3 (14) | N176—C171—N172—C173 | 2.4 (9) |
C112—C113—C114—C115 | −0.8 (12) | C144—C171—N172—C173 | −177.1 (5) |
C112—C113—C114—C133 | 176.7 (7) | C171—N172—C173—N174 | 0.2 (9) |
C113—C114—C115—C116 | −1.2 (9) | C171—N172—C173—C154 | −179.9 (5) |
C133—C114—C115—C116 | −178.7 (5) | C155—C154—C173—N172 | 173.9 (6) |
C112—N111—C116—C115 | −0.5 (10) | C153—C154—C173—N172 | −6.7 (9) |
Zn2—N111—C116—C115 | 175.8 (5) | C155—C154—C173—N174 | −6.2 (9) |
C114—C115—C116—N111 | 1.9 (9) | C153—C154—C173—N174 | 173.2 (6) |
C126—N121—C122—C123 | 2.8 (9) | N172—C173—N174—C175 | −3.0 (9) |
Zn3—N121—C122—C123 | −165.9 (5) | C154—C173—N174—C175 | 177.1 (6) |
N121—C122—C123—C124 | 0.2 (10) | C173—N174—C175—N176 | 3.9 (10) |
C122—C123—C124—C125 | −2.9 (9) | C173—N174—C175—C164 | −172.9 (6) |
C122—C123—C124—C135 | 175.9 (6) | C163—C164—C175—N176 | −172.1 (7) |
C123—C124—C125—C126 | 2.6 (8) | C165—C164—C175—N176 | 8.2 (10) |
C135—C124—C125—C126 | −176.2 (5) | C163—C164—C175—N174 | 4.8 (10) |
C122—N121—C126—C125 | −3.0 (8) | C165—C164—C175—N174 | −174.9 (7) |
Zn3—N121—C126—C125 | 165.2 (4) | N174—C175—N176—C171 | −1.7 (10) |
C124—C125—C126—N121 | 0.3 (8) | C164—C175—N176—C171 | 175.0 (6) |
C103—C104—C131—N136 | 165.9 (9) | N172—C171—N176—C175 | −1.7 (9) |
C105—C104—C131—N136 | −16.4 (10) | C144—C171—N176—C175 | 177.7 (6) |
C103—C104—C131—N132 | −12.9 (11) | C95A—C90A—C91A—C92A | −56.1 (18) |
C105—C104—C131—N132 | 164.8 (7) | C90A—C91A—C92A—C93A | 55.6 (19) |
N136—C131—N132—C133 | 3.0 (9) | C91A—C92A—C93A—C94A | −54.6 (19) |
C104—C131—N132—C133 | −178.3 (5) | C92A—C93A—C94A—C95A | 55 (2) |
C131—N132—C133—N134 | −1.2 (9) | C93A—C94A—C95A—C90A | −55 (2) |
C131—N132—C133—C114 | −178.9 (5) | C91A—C90A—C95A—C94A | 54.9 (16) |
C115—C114—C133—N132 | −153.8 (6) | C95B—C90B—C91B—C92B | 57.4 (18) |
C113—C114—C133—N132 | 28.8 (9) | C90B—C91B—C92B—C93B | −54 (2) |
C115—C114—C133—N134 | 28.3 (8) | C91B—C92B—C93B—C94B | 49 (2) |
C113—C114—C133—N134 | −149.1 (7) | C92B—C93B—C94B—C95B | −51.5 (18) |
N132—C133—N134—C135 | −1.7 (8) | C93B—C94B—C95B—C90B | 53.9 (17) |
C114—C133—N134—C135 | 176.0 (5) | C91B—C90B—C95B—C94B | −58.1 (17) |
C133—N134—C135—N136 | 3.3 (8) | C95C—C90C—C91C—C92C | 58 (3) |
C133—N134—C135—C124 | −176.2 (5) | C90C—C91C—C92C—C93C | −59 (2) |
C125—C124—C135—N136 | 174.7 (5) | C91C—C92C—C93C—C94C | 58 (2) |
C123—C124—C135—N136 | −4.1 (8) | C92C—C93C—C94C—C95C | −53 (2) |
C125—C124—C135—N134 | −5.7 (8) | C91C—C90C—C95C—C94C | −54 (3) |
C123—C124—C135—N134 | 175.5 (5) | C93C—C94C—C95C—C90C | 50 (3) |
N134—C135—N136—C131 | −1.9 (8) | C95D—C90D—C91D—C92D | 61 (4) |
C124—C135—N136—C131 | 177.7 (5) | C90D—C91D—C92D—C93D | −63 (4) |
N132—C131—N136—C135 | −1.6 (9) | C91D—C92D—C93D—C94D | 62 (4) |
C104—C131—N136—C135 | 179.7 (5) | C92D—C93D—C94D—C95D | −58 (4) |
C146—N141—C142—C143 | 0.2 (13) | C91D—C90D—C95D—C94D | −59 (4) |
Zn2—N141—C142—C143 | −176.7 (7) | C93D—C94D—C95D—C90D | 58 (4) |
N141—C142—C143—C144 | −0.3 (14) | C95E—C90E—C91E—C92E | −57 (2) |
C142—C143—C144—C145 | 0.1 (12) | C90E—C91E—C92E—C93E | 55 (2) |
C142—C143—C144—C171 | −178.6 (7) | C91E—C92E—C93E—C94E | −55 (2) |
C143—C144—C145—C146 | 0.3 (11) | C92E—C93E—C94E—C95E | 60 (3) |
C171—C144—C145—C146 | 179.0 (7) | C93E—C94E—C95E—C90E | −62 (3) |
C142—N141—C146—C145 | 0.2 (13) | C91E—C90E—C95E—C94E | 58 (2) |
Zn2—N141—C146—C145 | 177.2 (6) | C95F—C90F—C91F—C92F | 61 (6) |
C144—C145—C146—N141 | −0.5 (13) | C90F—C91F—C92F—C93F | −64 (5) |
C156—N151—C152—C153 | −5.9 (11) | C91F—C92F—C93F—C94F | 64 (5) |
Zn3iii—N151—C152—C153 | 166.5 (6) | C92F—C93F—C94F—C95F | −61 (6) |
N151—C152—C153—C154 | 1.2 (11) | C91F—C90F—C95F—C94F | −59 (6) |
C152—C153—C154—C155 | 3.7 (10) | C93F—C94F—C95F—C90F | 60 (6) |
C152—C153—C154—C173 | −175.7 (6) | C95G—C90G—C91G—C92G | 60 (6) |
C153—C154—C155—C156 | −3.9 (11) | C90G—C91G—C92G—C93G | −56 (6) |
C173—C154—C155—C156 | 175.6 (6) | C91G—C92G—C93G—C94G | 48 (7) |
C152—N151—C156—C155 | 5.8 (11) | C92G—C93G—C94G—C95G | −47 (7) |
Zn3iii—N151—C156—C155 | −166.4 (6) | C93G—C94G—C95G—C90G | 51 (6) |
C154—C155—C156—N151 | −0.9 (12) | C91G—C90G—C95G—C94G | −56 (6) |
C166—N161—C162—C163 | 2.2 (14) | C92Hv—C90H—C91H—C92H | 59 (2) |
Zn1Biv—N161—C162—C163 | 179.5 (8) | C90H—C91H—C92H—C90Hv | −56.4 (19) |
Symmetry codes: (i) x−1/2, y+1/2, z; (ii) x−1/2, −y+1/2, z−1/2; (iii) x+1/2, −y+1/2, z+1/2; (iv) x+1/2, y−1/2, z; (v) −x+3/2, −y+1/2, −z+1. |
D—H···A | D—H | H···A | D···A | D—H···A |
C106—H106···I12A | 0.95 | 2.96 | 3.614 (9) | 127 |
C106—H106···I12B | 0.95 | 3.03 | 3.734 (10) | 132 |
C116—H116···I22A | 0.95 | 3.17 | 3.786 (7) | 124 |
C116—H116···I22B | 0.95 | 3.13 | 3.748 (11) | 124 |
C122—H122···I31 | 0.95 | 3.12 | 3.782 (6) | 128 |
C126—H126···I32 | 0.95 | 3.22 | 3.834 (6) | 124 |
C142—H142···I21A | 0.95 | 3.18 | 3.760 (7) | 121 |
C142—H142···I12Bvi | 0.95 | 3.26 | 3.922 (10) | 128 |
C142—H142···I21B | 0.95 | 3.16 | 3.736 (10) | 121 |
C143—H143···I12Avi | 0.95 | 3.15 | 3.940 (7) | 141 |
C143—H143···I12Bvi | 0.95 | 3.22 | 3.891 (7) | 130 |
C146—H146···I31vii | 0.95 | 3.03 | 3.828 (6) | 143 |
C152—H152···I11Avi | 0.95 | 3.18 | 3.996 (6) | 145 |
C152—H152···I11Bvi | 0.95 | 2.97 | 3.782 (9) | 144 |
C156—H156···I21Aviii | 0.95 | 3.31 | 3.947 (7) | 126 |
C156—H156···N121iii | 0.95 | 2.69 | 3.268 (8) | 120 |
C162—H162···I11Aiv | 0.95 | 2.94 | 3.680 (8) | 136 |
C162—H162···I11Biv | 0.95 | 3.01 | 3.640 (8) | 125 |
Symmetry codes: (iii) x+1/2, −y+1/2, z+1/2; (iv) x+1/2, y−1/2, z; (vi) x+1/2, y+1/2, z; (vii) −x+1, −y, −z+1; (viii) −x+3/2, y−1/2, −z+3/2. |
C73.50H78.76I6N12Zn3 | F(000) = 8094 |
Mr = 2087.75 | Dx = 1.753 Mg m−3 |
Monoclinic, C2/c | Cu Kα radiation, λ = 1.54184 Å |
a = 35.0725 (6) Å | Cell parameters from 22504 reflections |
b = 14.8911 (3) Å | θ = 4.2–76.2° |
c = 30.9658 (6) Å | µ = 19.81 mm−1 |
β = 101.956 (2)° | T = 100 K |
V = 15821.6 (5) Å3 | Block, black |
Z = 8 | 0.19 × 0.09 × 0.06 mm |
SuperNova, Dual, Cu at zero, AtlasS2 diffractometer | 16450 independent reflections |
Radiation source: sealed X-ray tube, SuperNova (Cu) X-ray Source | 15108 reflections with I > 2σ(I) |
Mirror monochromator | Rint = 0.028 |
ω scans | θmax = 76.8°, θmin = 4.3° |
Absorption correction: gaussian CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) Numerical absorption correction based on gaussian integration over a multifaceted crystal model Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. | h = −42→44 |
Tmin = 0.162, Tmax = 0.495 | k = −15→18 |
56858 measured reflections | l = −36→39 |
Refinement on F2 | Primary atom site location: iterative |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.038 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.104 | H-atom parameters constrained |
S = 1.06 | w = 1/[σ2(Fo2) + (0.0528P)2 + 37.9066P] where P = (Fo2 + 2Fc2)/3 |
16450 reflections | (Δ/σ)max = 0.002 |
1257 parameters | Δρmax = 1.04 e Å−3 |
717 restraints | Δρmin = −0.82 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) | |
Zn1 | 0.87485 (2) | −0.09876 (4) | 0.93895 (2) | 0.04986 (14) | |
I11A | 0.85002 (17) | −0.0868 (4) | 1.01155 (16) | 0.101 (2) | 0.299 (15) |
I12A | 0.89145 (12) | −0.2394 (2) | 0.9067 (2) | 0.104 (2) | 0.299 (15) |
I11B | 0.85188 (5) | −0.08888 (13) | 1.01026 (4) | 0.0613 (5) | 0.701 (15) |
I12B | 0.89084 (4) | −0.24265 (10) | 0.89993 (8) | 0.0637 (4) | 0.701 (15) |
Zn2 | 0.57771 (2) | −0.12044 (3) | 0.59766 (2) | 0.04544 (13) | |
I21A | 0.52207 (17) | −0.1522 (5) | 0.63138 (15) | 0.0614 (9) | 0.382 (16) |
I22A | 0.61457 (12) | −0.2362 (2) | 0.5581 (2) | 0.0838 (13) | 0.382 (16) |
I21B | 0.51831 (8) | −0.1396 (2) | 0.63402 (8) | 0.0535 (5) | 0.618 (16) |
I22B | 0.61317 (3) | −0.23869 (11) | 0.56412 (8) | 0.0473 (5) | 0.618 (16) |
Zn3A | 0.67354 (12) | 0.3543 (3) | 0.27329 (15) | 0.0386 (5) | 0.620 (9) |
I31A | 0.62883 (4) | 0.33336 (12) | 0.19820 (6) | 0.0541 (3) | 0.620 (9) |
I32A | 0.73540 (5) | 0.26495 (11) | 0.29640 (4) | 0.0477 (3) | 0.620 (9) |
Zn3B | 0.6773 (3) | 0.3543 (6) | 0.2814 (3) | 0.0607 (17) | 0.380 (9) |
I31B | 0.63378 (17) | 0.3201 (3) | 0.20691 (17) | 0.0924 (10) | 0.380 (9) |
I32B | 0.74287 (18) | 0.2732 (3) | 0.3084 (3) | 0.0886 (12) | 0.380 (9) |
N101 | 0.83405 (10) | −0.0313 (2) | 0.89221 (11) | 0.0440 (7) | |
C102 | 0.82547 (13) | 0.0545 (3) | 0.89927 (13) | 0.0521 (10) | |
H102 | 0.8399 | 0.0840 | 0.9247 | 0.062* | |
C103 | 0.79680 (13) | 0.1019 (3) | 0.87150 (13) | 0.0481 (9) | |
H103 | 0.7920 | 0.1631 | 0.8772 | 0.058* | |
C104 | 0.77491 (11) | 0.0580 (2) | 0.83486 (11) | 0.0383 (7) | |
C105 | 0.78422 (12) | −0.0304 (3) | 0.82709 (13) | 0.0454 (8) | |
H105 | 0.7703 | −0.0616 | 0.8019 | 0.055* | |
C106 | 0.81388 (12) | −0.0724 (3) | 0.85635 (14) | 0.0472 (9) | |
H106 | 0.8202 | −0.1327 | 0.8508 | 0.057* | |
N111 | 0.61841 (11) | −0.0515 (2) | 0.64436 (11) | 0.0467 (8) | |
C112 | 0.61025 (19) | 0.0322 (3) | 0.6538 (2) | 0.084 (2) | |
H112 | 0.5875 | 0.0595 | 0.6369 | 0.100* | |
C113 | 0.63329 (17) | 0.0818 (3) | 0.68688 (19) | 0.0732 (18) | |
H113 | 0.6267 | 0.1419 | 0.6924 | 0.088* | |
C114 | 0.66623 (11) | 0.0420 (2) | 0.71194 (11) | 0.0372 (7) | |
C115 | 0.67454 (11) | −0.0458 (2) | 0.70263 (12) | 0.0390 (7) | |
H115 | 0.6967 | −0.0752 | 0.7196 | 0.047* | |
C116 | 0.65014 (11) | −0.0906 (2) | 0.66822 (12) | 0.0412 (8) | |
H116 | 0.6562 | −0.1505 | 0.6615 | 0.049* | |
N121 | 0.68623 (11) | 0.5080 (2) | 0.78096 (13) | 0.0477 (7) | |
C122 | 0.66065 (15) | 0.4520 (3) | 0.75685 (18) | 0.0575 (11) | |
H122 | 0.6378 | 0.4763 | 0.7388 | 0.069* | |
C123 | 0.66605 (14) | 0.3606 (3) | 0.75709 (17) | 0.0563 (11) | |
H123 | 0.6476 | 0.3231 | 0.7388 | 0.068* | |
C124 | 0.69859 (11) | 0.3237 (2) | 0.78416 (13) | 0.0408 (7) | |
C125 | 0.72465 (13) | 0.3816 (3) | 0.80989 (15) | 0.0491 (9) | |
H125 | 0.7472 | 0.3591 | 0.8292 | 0.059* | |
C126 | 0.71721 (14) | 0.4732 (3) | 0.80695 (16) | 0.0529 (10) | |
H126 | 0.7353 | 0.5127 | 0.8245 | 0.063* | |
C131 | 0.74251 (10) | 0.1034 (2) | 0.80474 (11) | 0.0363 (7) | |
N132 | 0.72174 (9) | 0.05302 (18) | 0.77240 (9) | 0.0346 (6) | |
C133 | 0.69094 (10) | 0.0942 (2) | 0.74772 (11) | 0.0343 (6) | |
N134 | 0.68096 (9) | 0.17967 (19) | 0.75219 (10) | 0.0369 (6) | |
C135 | 0.70558 (10) | 0.2255 (2) | 0.78320 (12) | 0.0364 (7) | |
N136 | 0.73600 (9) | 0.1905 (2) | 0.81132 (10) | 0.0382 (6) | |
N141 | 0.56489 (10) | −0.0155 (2) | 0.55245 (10) | 0.0437 (7) | |
C142 | 0.53410 (12) | 0.0379 (3) | 0.54962 (12) | 0.0440 (8) | |
H142 | 0.5153 | 0.0240 | 0.5666 | 0.053* | |
C143 | 0.52846 (11) | 0.1130 (3) | 0.52287 (12) | 0.0425 (8) | |
H143 | 0.5066 | 0.1509 | 0.5223 | 0.051* | |
C144 | 0.55492 (10) | 0.1323 (2) | 0.49702 (10) | 0.0353 (7) | |
C145 | 0.58652 (13) | 0.0764 (3) | 0.49889 (17) | 0.0542 (10) | |
H145 | 0.6052 | 0.0873 | 0.4812 | 0.065* | |
C146 | 0.59021 (14) | 0.0038 (3) | 0.52741 (19) | 0.0623 (12) | |
H146 | 0.6122 | −0.0344 | 0.5291 | 0.075* | |
N151 | 0.64141 (10) | 0.3376 (2) | 0.32283 (11) | 0.0437 (7) | |
C152 | 0.60707 (14) | 0.3803 (3) | 0.31823 (15) | 0.0521 (9) | |
H152 | 0.5995 | 0.4205 | 0.2942 | 0.062* | |
C153 | 0.58229 (12) | 0.3677 (3) | 0.34718 (13) | 0.0484 (9) | |
H153 | 0.5582 | 0.3990 | 0.3431 | 0.058* | |
C154 | 0.59327 (11) | 0.3084 (2) | 0.38236 (11) | 0.0380 (7) | |
C155 | 0.62852 (12) | 0.2637 (3) | 0.38698 (13) | 0.0457 (8) | |
H155 | 0.6366 | 0.2220 | 0.4103 | 0.055* | |
C156 | 0.65168 (12) | 0.2809 (3) | 0.35696 (15) | 0.0477 (9) | |
H156 | 0.6761 | 0.2512 | 0.3606 | 0.057* | |
N161 | 0.42303 (10) | 0.5158 (3) | 0.44394 (11) | 0.0502 (8) | |
C162 | 0.43635 (11) | 0.4644 (3) | 0.47877 (13) | 0.0442 (8) | |
H162 | 0.4242 | 0.4674 | 0.5034 | 0.053* | |
C163 | 0.46734 (11) | 0.4065 (3) | 0.48030 (13) | 0.0429 (8) | |
H163 | 0.4762 | 0.3701 | 0.5056 | 0.051* | |
C164 | 0.48536 (10) | 0.4021 (3) | 0.44491 (12) | 0.0398 (7) | |
C165 | 0.4714 (2) | 0.4555 (5) | 0.40886 (18) | 0.088 (2) | |
H165 | 0.4828 | 0.4536 | 0.3836 | 0.105* | |
C166 | 0.4406 (2) | 0.5119 (6) | 0.41027 (19) | 0.098 (3) | |
H166 | 0.4316 | 0.5501 | 0.3857 | 0.117* | |
C171 | 0.55061 (9) | 0.2133 (2) | 0.46851 (10) | 0.0337 (6) | |
N172 | 0.57455 (8) | 0.2221 (2) | 0.44040 (9) | 0.0353 (6) | |
C173 | 0.56766 (10) | 0.2936 (2) | 0.41410 (11) | 0.0359 (7) | |
N174 | 0.53931 (9) | 0.3537 (2) | 0.41392 (10) | 0.0381 (6) | |
C175 | 0.51770 (10) | 0.3391 (2) | 0.44391 (11) | 0.0357 (7) | |
N176 | 0.52231 (8) | 0.2713 (2) | 0.47287 (9) | 0.0354 (6) | |
C401 | 0.3117 (2) | −0.0259 (5) | 0.6104 (2) | 0.0814 (17) | |
C402 | 0.3172 (2) | −0.0624 (4) | 0.6515 (2) | 0.0795 (16) | |
H402 | 0.2942 | −0.0871 | 0.6584 | 0.095* | |
C403 | 0.3499 (2) | −0.0705 (4) | 0.6855 (2) | 0.0728 (15) | |
H403 | 0.3448 | −0.0977 | 0.7115 | 0.087* | |
C404 | 0.3875 (2) | −0.0472 (4) | 0.6885 (2) | 0.0801 (17) | |
C405 | 0.4032 (2) | −0.0056 (5) | 0.6544 (2) | 0.0852 (17) | |
H405 | 0.4307 | 0.0020 | 0.6599 | 0.102* | |
C406 | 0.3820 (2) | 0.0254 (5) | 0.6132 (2) | 0.0832 (17) | |
C407 | 0.3406 (2) | 0.0179 (4) | 0.5934 (2) | 0.0791 (16) | |
C408 | 0.3342 (3) | 0.0596 (6) | 0.5521 (3) | 0.101 (2) | |
H408 | 0.3101 | 0.0634 | 0.5314 | 0.121* | |
C409 | 0.3702 (3) | 0.0949 (6) | 0.5470 (3) | 0.106 (3) | |
H409 | 0.3739 | 0.1299 | 0.5225 | 0.127* | |
C410 | 0.4000 (3) | 0.0714 (6) | 0.5829 (3) | 0.102 (2) | |
C411 | 0.2708 (2) | −0.0330 (7) | 0.5804 (3) | 0.108 (3) | |
H41A | 0.2710 | −0.0042 | 0.5520 | 0.162* | |
H41B | 0.2637 | −0.0964 | 0.5756 | 0.162* | |
H41C | 0.2518 | −0.0029 | 0.5946 | 0.162* | |
C412 | 0.4168 (3) | −0.0688 (5) | 0.7308 (2) | 0.094 (2) | |
H412 | 0.4019 | −0.0843 | 0.7541 | 0.112* | |
C413 | 0.4439 (5) | 0.0135 (9) | 0.7477 (4) | 0.204 (8) | |
H41D | 0.4279 | 0.0656 | 0.7515 | 0.306* | |
H41E | 0.4610 | −0.0017 | 0.7760 | 0.306* | |
H41F | 0.4599 | 0.0278 | 0.7261 | 0.306* | |
C414 | 0.4421 (3) | −0.1484 (6) | 0.7251 (3) | 0.104 (2) | |
H41G | 0.4604 | −0.1602 | 0.7530 | 0.156* | |
H41H | 0.4256 | −0.2013 | 0.7167 | 0.156* | |
H41I | 0.4565 | −0.1352 | 0.7020 | 0.156* | |
C415 | 0.4426 (3) | 0.0939 (10) | 0.5869 (5) | 0.158 (5) | |
H41J | 0.4576 | 0.0703 | 0.6149 | 0.236* | |
H41K | 0.4521 | 0.0666 | 0.5623 | 0.236* | |
H41L | 0.4458 | 0.1592 | 0.5861 | 0.236* | |
C501 | 0.777 (3) | 0.539 (7) | 0.444 (3) | 0.88 (8) | 0.186 (6) |
C502 | 0.741 (4) | 0.585 (7) | 0.415 (3) | 0.88 (8) | 0.186 (6) |
H502 | 0.7452 | 0.6426 | 0.4036 | 1.060* | 0.186 (6) |
C503 | 0.704 (3) | 0.549 (7) | 0.403 (3) | 0.89 (8) | 0.186 (6) |
H503 | 0.6862 | 0.5874 | 0.3853 | 1.064* | 0.186 (6) |
C504 | 0.688 (3) | 0.468 (8) | 0.413 (2) | 0.89 (8) | 0.186 (6) |
C505 | 0.709 (3) | 0.396 (7) | 0.440 (2) | 0.89 (8) | 0.186 (6) |
H505 | 0.6931 | 0.3452 | 0.4434 | 1.071* | 0.186 (6) |
C506 | 0.749 (3) | 0.388 (6) | 0.463 (2) | 0.88 (8) | 0.186 (6) |
C507 | 0.781 (3) | 0.457 (7) | 0.464 (2) | 0.87 (8) | 0.186 (6) |
C508 | 0.811 (3) | 0.418 (9) | 0.488 (3) | 0.86 (8) | 0.186 (6) |
H508 | 0.8363 | 0.4430 | 0.4960 | 1.035* | 0.186 (6) |
C509 | 0.799 (4) | 0.330 (8) | 0.502 (4) | 0.86 (8) | 0.186 (6) |
H509 | 0.8176 | 0.2920 | 0.5203 | 1.030* | 0.186 (6) |
C510 | 0.764 (4) | 0.308 (7) | 0.489 (3) | 0.87 (8) | 0.186 (6) |
C511 | 0.811 (4) | 0.599 (9) | 0.448 (4) | 0.89 (9) | 0.186 (6) |
H51A | 0.8034 | 0.6543 | 0.4312 | 1.342* | 0.186 (6) |
H51B | 0.8210 | 0.6132 | 0.4789 | 1.342* | 0.186 (6) |
H51C | 0.8316 | 0.5688 | 0.4359 | 1.342* | 0.186 (6) |
C512 | 0.645 (3) | 0.455 (10) | 0.394 (3) | 0.89 (8) | 0.186 (6) |
H512 | 0.6400 | 0.4177 | 0.3660 | 1.069* | 0.186 (6) |
C513 | 0.627 (4) | 0.41 (2) | 0.431 (6) | 0.90 (10) | 0.186 (6) |
H51D | 0.5994 | 0.3995 | 0.4208 | 1.350* | 0.186 (6) |
H51E | 0.6405 | 0.3526 | 0.4398 | 1.350* | 0.186 (6) |
H51F | 0.6314 | 0.4501 | 0.4570 | 1.350* | 0.186 (6) |
C514 | 0.623 (4) | 0.552 (12) | 0.387 (12) | 0.87 (9) | 0.186 (6) |
H51G | 0.5952 | 0.5429 | 0.3741 | 1.304* | 0.186 (6) |
H51H | 0.6260 | 0.5823 | 0.4152 | 1.304* | 0.186 (6) |
H51I | 0.6346 | 0.5884 | 0.3665 | 1.304* | 0.186 (6) |
C515 | 0.738 (5) | 0.222 (8) | 0.494 (5) | 0.87 (9) | 0.186 (6) |
H51J | 0.7111 | 0.2326 | 0.4782 | 1.303* | 0.186 (6) |
H51K | 0.7485 | 0.1689 | 0.4827 | 1.303* | 0.186 (6) |
H51L | 0.7378 | 0.2133 | 0.5257 | 1.303* | 0.186 (6) |
C601 | 0.4815 (10) | 0.535 (3) | 0.7712 (16) | 0.069 (12) | 0.278 (10) |
C602 | 0.4495 (14) | 0.492 (4) | 0.792 (2) | 0.072 (12) | 0.278 (10) |
H602 | 0.4318 | 0.5312 | 0.8016 | 0.086* | 0.278 (10) |
C603 | 0.4445 (10) | 0.401 (2) | 0.7970 (12) | 0.064 (7) | 0.278 (10) |
H603 | 0.4274 | 0.3872 | 0.8162 | 0.077* | 0.278 (10) |
C604 | 0.4593 (8) | 0.3254 (19) | 0.7800 (11) | 0.067 (7) | 0.278 (10) |
C605 | 0.4894 (7) | 0.3228 (16) | 0.7541 (9) | 0.074 (7) | 0.278 (10) |
H605 | 0.4949 | 0.2652 | 0.7436 | 0.089* | 0.278 (10) |
C606 | 0.5121 (9) | 0.3959 (15) | 0.7421 (8) | 0.067 (6) | 0.278 (10) |
C607 | 0.5057 (11) | 0.4962 (17) | 0.7465 (17) | 0.064 (10) | 0.278 (10) |
C608 | 0.5310 (18) | 0.531 (4) | 0.727 (2) | 0.072 (12) | 0.278 (10) |
H608 | 0.5347 | 0.5938 | 0.7237 | 0.087* | 0.278 (10) |
C609 | 0.5533 (17) | 0.460 (4) | 0.7115 (15) | 0.085 (12) | 0.278 (10) |
H609 | 0.5740 | 0.4732 | 0.6970 | 0.102* | 0.278 (10) |
C610 | 0.5436 (11) | 0.381 (3) | 0.7182 (10) | 0.080 (9) | 0.278 (10) |
C611 | 0.4807 (13) | 0.6332 (18) | 0.7748 (19) | 0.076 (9) | 0.278 (10) |
H61A | 0.4623 | 0.6506 | 0.7933 | 0.114* | 0.278 (10) |
H61B | 0.5068 | 0.6551 | 0.7883 | 0.114* | 0.278 (10) |
H61C | 0.4724 | 0.6594 | 0.7454 | 0.114* | 0.278 (10) |
C612 | 0.4411 (9) | 0.2339 (18) | 0.7885 (11) | 0.081 (9) | 0.278 (10) |
H612 | 0.4284 | 0.2013 | 0.7611 | 0.098* | 0.278 (10) |
C613 | 0.4124 (14) | 0.262 (4) | 0.819 (2) | 0.33 (4) | 0.278 (10) |
H61D | 0.3990 | 0.2081 | 0.8267 | 0.496* | 0.278 (10) |
H61E | 0.4271 | 0.2897 | 0.8459 | 0.496* | 0.278 (10) |
H61F | 0.3932 | 0.3043 | 0.8032 | 0.496* | 0.278 (10) |
C614 | 0.4737 (8) | 0.1746 (19) | 0.8222 (13) | 0.104 (10) | 0.278 (10) |
H61G | 0.4624 | 0.1166 | 0.8278 | 0.156* | 0.278 (10) |
H61H | 0.4964 | 0.1646 | 0.8089 | 0.156* | 0.278 (10) |
H61I | 0.4818 | 0.2070 | 0.8502 | 0.156* | 0.278 (10) |
C615 | 0.5583 (9) | 0.283 (3) | 0.7082 (13) | 0.099 (13) | 0.278 (10) |
H61J | 0.5424 | 0.2375 | 0.7191 | 0.148* | 0.278 (10) |
H61K | 0.5558 | 0.2755 | 0.6763 | 0.148* | 0.278 (10) |
H61L | 0.5857 | 0.2756 | 0.7229 | 0.148* | 0.278 (10) |
C701 | 0.4952 (19) | 0.560 (2) | 0.757 (2) | 0.090 (16) | 0.222 (10) |
C702 | 0.528 (2) | 0.558 (3) | 0.731 (2) | 0.075 (16) | 0.222 (10) |
H702 | 0.5428 | 0.6108 | 0.7302 | 0.090* | 0.222 (10) |
C703 | 0.5379 (15) | 0.484 (3) | 0.708 (2) | 0.068 (12) | 0.222 (10) |
H703 | 0.5563 | 0.4976 | 0.6903 | 0.081* | 0.222 (10) |
C704 | 0.5261 (13) | 0.395 (2) | 0.7062 (14) | 0.093 (10) | 0.222 (10) |
C705 | 0.4989 (13) | 0.354 (2) | 0.7299 (14) | 0.102 (11) | 0.222 (10) |
H705 | 0.4957 | 0.2913 | 0.7255 | 0.123* | 0.222 (10) |
C706 | 0.4759 (14) | 0.392 (2) | 0.7591 (17) | 0.117 (15) | 0.222 (10) |
C707 | 0.4730 (15) | 0.492 (2) | 0.7695 (18) | 0.101 (14) | 0.222 (10) |
C708 | 0.449 (3) | 0.492 (4) | 0.795 (4) | 0.101 (18) | 0.222 (10) |
H708 | 0.4415 | 0.5429 | 0.8097 | 0.121* | 0.222 (10) |
C709 | 0.4328 (16) | 0.402 (4) | 0.797 (2) | 0.116 (18) | 0.222 (10) |
H709 | 0.4117 | 0.3906 | 0.8108 | 0.139* | 0.222 (10) |
C710 | 0.4485 (15) | 0.339 (4) | 0.779 (2) | 0.117 (18) | 0.222 (10) |
C711 | 0.489 (2) | 0.653 (2) | 0.769 (3) | 0.11 (3) | 0.222 (10) |
H71A | 0.5068 | 0.6929 | 0.7576 | 0.163* | 0.222 (10) |
H71B | 0.4620 | 0.6709 | 0.7565 | 0.163* | 0.222 (10) |
H71C | 0.4938 | 0.6583 | 0.8013 | 0.163* | 0.222 (10) |
C712 | 0.5434 (11) | 0.334 (2) | 0.6750 (12) | 0.117 (12) | 0.222 (10) |
H712 | 0.5693 | 0.3560 | 0.6705 | 0.140* | 0.222 (10) |
C713 | 0.5118 (14) | 0.329 (3) | 0.6305 (12) | 0.126 (15) | 0.222 (10) |
H71D | 0.5214 | 0.2911 | 0.6093 | 0.188* | 0.222 (10) |
H71E | 0.4876 | 0.3043 | 0.6363 | 0.188* | 0.222 (10) |
H71F | 0.5068 | 0.3900 | 0.6181 | 0.188* | 0.222 (10) |
C714 | 0.5447 (17) | 0.232 (3) | 0.6929 (19) | 0.15 (2) | 0.222 (10) |
H71G | 0.5557 | 0.1926 | 0.6731 | 0.226* | 0.222 (10) |
H71H | 0.5610 | 0.2287 | 0.7227 | 0.226* | 0.222 (10) |
H71I | 0.5183 | 0.2117 | 0.6937 | 0.226* | 0.222 (10) |
C715 | 0.4326 (17) | 0.242 (3) | 0.760 (2) | 0.22 (3) | 0.222 (10) |
H71J | 0.4529 | 0.2108 | 0.7480 | 0.333* | 0.222 (10) |
H71K | 0.4256 | 0.2060 | 0.7835 | 0.333* | 0.222 (10) |
H71L | 0.4095 | 0.2497 | 0.7360 | 0.333* | 0.222 (10) |
C90A | 0.7805 (3) | 0.2948 (9) | 0.4409 (4) | 0.122 (4) | 0.814 (6) |
H90A | 0.7819 | 0.2758 | 0.4107 | 0.147* | 0.814 (6) |
H90B | 0.7880 | 0.2429 | 0.4609 | 0.147* | 0.814 (6) |
C91A | 0.7410 (2) | 0.3210 (8) | 0.4418 (3) | 0.102 (3) | 0.814 (6) |
H91A | 0.7388 | 0.3322 | 0.4727 | 0.123* | 0.814 (6) |
H91B | 0.7230 | 0.2713 | 0.4301 | 0.123* | 0.814 (6) |
C92A | 0.7291 (3) | 0.4043 (6) | 0.4147 (3) | 0.093 (3) | 0.814 (6) |
H92A | 0.7289 | 0.3911 | 0.3833 | 0.111* | 0.814 (6) |
H92B | 0.7024 | 0.4215 | 0.4171 | 0.111* | 0.814 (6) |
C93A | 0.7557 (3) | 0.4801 (8) | 0.4293 (4) | 0.118 (4) | 0.814 (6) |
H93A | 0.7551 | 0.4960 | 0.4602 | 0.141* | 0.814 (6) |
H93B | 0.7473 | 0.5331 | 0.4105 | 0.141* | 0.814 (6) |
C94A | 0.7961 (4) | 0.4538 (10) | 0.4260 (5) | 0.145 (5) | 0.814 (6) |
H94A | 0.8142 | 0.5045 | 0.4355 | 0.175* | 0.814 (6) |
H94B | 0.7968 | 0.4393 | 0.3950 | 0.175* | 0.814 (6) |
C95A | 0.8092 (3) | 0.3720 (10) | 0.4553 (6) | 0.161 (7) | 0.814 (6) |
H95A | 0.8099 | 0.3874 | 0.4866 | 0.193* | 0.814 (6) |
H95B | 0.8357 | 0.3537 | 0.4525 | 0.193* | 0.814 (6) |
C90B | 0.6138 (8) | 0.6562 (18) | 0.4246 (7) | 0.322 (14) | 0.814 (6) |
H90C | 0.6250 | 0.6323 | 0.4544 | 0.387* | 0.814 (6) |
H90D | 0.6089 | 0.7215 | 0.4259 | 0.387* | 0.814 (6) |
C91B | 0.5773 (8) | 0.6014 (15) | 0.3995 (6) | 0.295 (13) | 0.814 (6) |
H91C | 0.5813 | 0.5361 | 0.4047 | 0.354* | 0.814 (6) |
H91D | 0.5534 | 0.6200 | 0.4093 | 0.354* | 0.814 (6) |
C92B | 0.5745 (8) | 0.6233 (12) | 0.3519 (5) | 0.250 (11) | 0.814 (6) |
H92C | 0.5469 | 0.6184 | 0.3364 | 0.301* | 0.814 (6) |
H92D | 0.5895 | 0.5783 | 0.3389 | 0.301* | 0.814 (6) |
C93B | 0.5899 (9) | 0.7206 (15) | 0.3436 (10) | 0.329 (14) | 0.814 (6) |
H93C | 0.5775 | 0.7667 | 0.3591 | 0.395* | 0.814 (6) |
H93D | 0.5843 | 0.7348 | 0.3116 | 0.395* | 0.814 (6) |
C94B | 0.6359 (8) | 0.7174 (14) | 0.3627 (9) | 0.266 (12) | 0.814 (6) |
H94C | 0.6508 | 0.7161 | 0.3388 | 0.319* | 0.814 (6) |
H94D | 0.6448 | 0.7687 | 0.3826 | 0.319* | 0.814 (6) |
C95B | 0.6389 (9) | 0.6290 (19) | 0.3877 (10) | 0.303 (14) | 0.814 (6) |
H95C | 0.6663 | 0.6137 | 0.4012 | 0.364* | 0.814 (6) |
H95D | 0.6268 | 0.5788 | 0.3687 | 0.364* | 0.814 (6) |
C90D | 0.7270 (6) | 0.7612 (15) | 0.5324 (7) | 0.218 (10) | 0.814 (6) |
H90E | 0.7168 | 0.8221 | 0.5238 | 0.261* | 0.814 (6) |
H90F | 0.7153 | 0.7405 | 0.5572 | 0.261* | 0.814 (6) |
C91D | 0.7150 (7) | 0.6978 (16) | 0.4935 (9) | 0.232 (10) | 0.814 (6) |
H91E | 0.6863 | 0.6925 | 0.4860 | 0.279* | 0.814 (6) |
H91F | 0.7261 | 0.6374 | 0.5014 | 0.279* | 0.814 (6) |
C92D | 0.7301 (6) | 0.7345 (19) | 0.4529 (7) | 0.261 (13) | 0.814 (6) |
H92E | 0.7227 | 0.6937 | 0.4273 | 0.313* | 0.814 (6) |
H92F | 0.7192 | 0.7949 | 0.4444 | 0.313* | 0.814 (6) |
U11 | U22 | U33 | U12 | U13 | U23 | |
Zn1 | 0.0445 (3) | 0.0477 (3) | 0.0472 (3) | −0.0158 (2) | −0.0139 (2) | 0.0158 (2) |
I11A | 0.084 (3) | 0.116 (3) | 0.087 (3) | −0.038 (2) | −0.0192 (18) | 0.063 (2) |
I12A | 0.133 (3) | 0.0327 (11) | 0.102 (2) | 0.0025 (10) | −0.078 (3) | 0.0063 (9) |
I11B | 0.0484 (6) | 0.0900 (10) | 0.0410 (6) | −0.0206 (5) | −0.0007 (4) | 0.0213 (6) |
I12B | 0.0661 (6) | 0.0507 (5) | 0.0644 (6) | 0.0063 (3) | −0.0091 (6) | 0.0094 (3) |
Zn2 | 0.0612 (3) | 0.0309 (2) | 0.0342 (2) | −0.0084 (2) | −0.0133 (2) | 0.00254 (18) |
I21A | 0.0800 (14) | 0.0472 (12) | 0.0432 (12) | −0.0187 (10) | −0.0192 (11) | 0.0052 (9) |
I22A | 0.155 (3) | 0.0265 (7) | 0.0520 (12) | 0.0129 (8) | −0.0186 (10) | 0.0047 (6) |
I21B | 0.0678 (5) | 0.0557 (10) | 0.0364 (4) | −0.0203 (5) | 0.0092 (6) | −0.0039 (4) |
I22B | 0.0671 (10) | 0.0315 (4) | 0.0375 (5) | 0.0037 (3) | −0.0026 (3) | 0.0016 (3) |
Zn3A | 0.0519 (8) | 0.0276 (8) | 0.0378 (9) | 0.0009 (5) | 0.0132 (7) | 0.0001 (6) |
I31A | 0.0818 (8) | 0.0450 (5) | 0.0345 (5) | −0.0054 (3) | 0.0101 (4) | −0.0062 (3) |
I32A | 0.0605 (5) | 0.0300 (3) | 0.0593 (6) | 0.0106 (3) | 0.0284 (3) | 0.0096 (3) |
Zn3B | 0.103 (4) | 0.0241 (13) | 0.070 (4) | −0.001 (2) | 0.053 (3) | 0.002 (2) |
I31B | 0.194 (3) | 0.0471 (10) | 0.0485 (13) | −0.0236 (12) | 0.0534 (13) | −0.0110 (9) |
I32B | 0.0887 (18) | 0.0461 (11) | 0.153 (3) | 0.0270 (11) | 0.075 (2) | 0.0420 (15) |
N101 | 0.0466 (16) | 0.0336 (15) | 0.0432 (16) | −0.0113 (12) | −0.0105 (13) | 0.0079 (12) |
C102 | 0.063 (2) | 0.040 (2) | 0.0406 (19) | −0.0206 (18) | −0.0176 (17) | 0.0044 (16) |
C103 | 0.063 (2) | 0.0291 (17) | 0.0424 (19) | −0.0118 (16) | −0.0114 (17) | 0.0002 (14) |
C104 | 0.0446 (17) | 0.0313 (16) | 0.0335 (16) | −0.0075 (13) | −0.0044 (13) | 0.0011 (13) |
C105 | 0.0478 (19) | 0.0359 (18) | 0.0437 (19) | −0.0068 (15) | −0.0110 (15) | −0.0030 (15) |
C106 | 0.049 (2) | 0.0353 (18) | 0.048 (2) | −0.0042 (15) | −0.0114 (16) | 0.0013 (15) |
N111 | 0.0609 (19) | 0.0277 (14) | 0.0402 (16) | −0.0043 (13) | −0.0156 (14) | 0.0008 (12) |
C112 | 0.098 (4) | 0.031 (2) | 0.088 (4) | 0.014 (2) | −0.058 (3) | −0.014 (2) |
C113 | 0.090 (3) | 0.0269 (18) | 0.075 (3) | 0.009 (2) | −0.046 (3) | −0.0086 (19) |
C114 | 0.0452 (17) | 0.0263 (15) | 0.0345 (16) | −0.0040 (13) | −0.0045 (13) | 0.0036 (12) |
C115 | 0.0436 (17) | 0.0315 (16) | 0.0366 (16) | −0.0001 (13) | −0.0044 (13) | −0.0021 (13) |
C116 | 0.0506 (19) | 0.0277 (16) | 0.0393 (17) | −0.0029 (14) | −0.0047 (15) | −0.0007 (13) |
N121 | 0.0566 (18) | 0.0272 (14) | 0.061 (2) | −0.0008 (13) | 0.0150 (15) | −0.0035 (14) |
C122 | 0.062 (2) | 0.034 (2) | 0.071 (3) | 0.0009 (17) | 0.001 (2) | −0.0026 (19) |
C123 | 0.055 (2) | 0.0334 (19) | 0.071 (3) | −0.0011 (16) | −0.009 (2) | −0.0060 (18) |
C124 | 0.0479 (18) | 0.0263 (16) | 0.0463 (19) | −0.0056 (14) | 0.0056 (15) | −0.0039 (14) |
C125 | 0.052 (2) | 0.0328 (18) | 0.056 (2) | −0.0040 (15) | −0.0021 (17) | −0.0073 (16) |
C126 | 0.061 (2) | 0.0312 (19) | 0.063 (3) | −0.0095 (17) | 0.0060 (19) | −0.0084 (17) |
C131 | 0.0429 (17) | 0.0285 (15) | 0.0338 (16) | −0.0087 (13) | −0.0004 (13) | 0.0013 (12) |
N132 | 0.0423 (14) | 0.0247 (12) | 0.0325 (13) | −0.0052 (11) | −0.0024 (11) | 0.0029 (10) |
C133 | 0.0381 (15) | 0.0270 (15) | 0.0351 (16) | −0.0068 (12) | 0.0014 (13) | 0.0022 (12) |
N134 | 0.0407 (14) | 0.0262 (13) | 0.0396 (14) | −0.0052 (11) | −0.0016 (11) | 0.0013 (11) |
C135 | 0.0425 (17) | 0.0265 (15) | 0.0387 (17) | −0.0079 (13) | 0.0048 (13) | −0.0009 (13) |
N136 | 0.0475 (15) | 0.0261 (13) | 0.0373 (14) | −0.0078 (11) | −0.0001 (12) | 0.0002 (11) |
N141 | 0.0489 (16) | 0.0362 (15) | 0.0390 (15) | −0.0025 (13) | −0.0075 (13) | 0.0070 (12) |
C142 | 0.051 (2) | 0.043 (2) | 0.0360 (17) | −0.0024 (16) | 0.0045 (14) | 0.0062 (15) |
C143 | 0.0445 (18) | 0.0419 (19) | 0.0389 (17) | 0.0040 (15) | 0.0032 (14) | 0.0023 (15) |
C144 | 0.0396 (16) | 0.0337 (16) | 0.0271 (14) | 0.0013 (13) | −0.0055 (12) | −0.0024 (12) |
C145 | 0.052 (2) | 0.046 (2) | 0.067 (3) | 0.0132 (18) | 0.0172 (19) | 0.019 (2) |
C146 | 0.056 (2) | 0.053 (3) | 0.080 (3) | 0.019 (2) | 0.017 (2) | 0.029 (2) |
N151 | 0.0558 (18) | 0.0317 (15) | 0.0457 (17) | 0.0012 (13) | 0.0157 (14) | −0.0003 (12) |
C152 | 0.061 (2) | 0.050 (2) | 0.047 (2) | 0.0120 (19) | 0.0140 (18) | 0.0120 (18) |
C153 | 0.050 (2) | 0.054 (2) | 0.0407 (19) | 0.0118 (17) | 0.0076 (16) | 0.0109 (17) |
C154 | 0.0441 (17) | 0.0361 (17) | 0.0313 (15) | 0.0044 (14) | 0.0020 (13) | −0.0013 (13) |
C155 | 0.052 (2) | 0.043 (2) | 0.0418 (19) | 0.0119 (16) | 0.0094 (16) | 0.0060 (15) |
C156 | 0.052 (2) | 0.0384 (19) | 0.056 (2) | 0.0093 (16) | 0.0167 (17) | 0.0021 (17) |
N161 | 0.0468 (17) | 0.055 (2) | 0.0429 (17) | 0.0211 (15) | −0.0053 (13) | −0.0037 (15) |
C162 | 0.0413 (17) | 0.045 (2) | 0.0429 (18) | 0.0091 (15) | 0.0011 (14) | −0.0049 (16) |
C163 | 0.0427 (18) | 0.0409 (19) | 0.0418 (18) | 0.0079 (15) | 0.0014 (14) | 0.0036 (15) |
C164 | 0.0390 (16) | 0.0398 (18) | 0.0360 (17) | 0.0085 (14) | −0.0024 (13) | −0.0013 (14) |
C165 | 0.097 (4) | 0.120 (5) | 0.051 (3) | 0.072 (4) | 0.027 (3) | 0.035 (3) |
C166 | 0.104 (5) | 0.135 (6) | 0.058 (3) | 0.085 (5) | 0.028 (3) | 0.042 (4) |
C171 | 0.0353 (15) | 0.0327 (16) | 0.0290 (14) | 0.0028 (12) | −0.0028 (11) | −0.0033 (12) |
N172 | 0.0382 (13) | 0.0323 (14) | 0.0313 (13) | 0.0027 (11) | −0.0023 (11) | 0.0004 (11) |
C173 | 0.0371 (15) | 0.0364 (17) | 0.0302 (15) | 0.0026 (13) | −0.0025 (12) | −0.0014 (13) |
N174 | 0.0415 (14) | 0.0338 (14) | 0.0357 (14) | 0.0071 (11) | 0.0007 (11) | 0.0042 (11) |
C175 | 0.0361 (15) | 0.0348 (16) | 0.0324 (15) | 0.0043 (13) | −0.0016 (12) | −0.0007 (13) |
N176 | 0.0393 (14) | 0.0330 (14) | 0.0299 (13) | 0.0060 (11) | −0.0020 (10) | 0.0006 (11) |
C401 | 0.099 (4) | 0.071 (4) | 0.080 (4) | 0.020 (3) | 0.033 (3) | −0.003 (3) |
C402 | 0.102 (4) | 0.057 (3) | 0.083 (4) | 0.017 (3) | 0.028 (3) | −0.004 (3) |
C403 | 0.104 (4) | 0.052 (3) | 0.072 (3) | 0.009 (3) | 0.039 (3) | −0.002 (2) |
C404 | 0.111 (5) | 0.065 (3) | 0.067 (3) | 0.010 (3) | 0.026 (3) | −0.011 (3) |
C405 | 0.107 (5) | 0.077 (4) | 0.076 (4) | 0.000 (4) | 0.030 (3) | −0.006 (3) |
C406 | 0.112 (5) | 0.066 (3) | 0.080 (4) | 0.003 (3) | 0.042 (4) | 0.001 (3) |
C407 | 0.102 (4) | 0.065 (3) | 0.074 (3) | 0.020 (3) | 0.027 (3) | −0.002 (3) |
C408 | 0.121 (6) | 0.104 (6) | 0.086 (5) | 0.033 (5) | 0.041 (4) | 0.014 (4) |
C409 | 0.142 (7) | 0.085 (5) | 0.106 (6) | 0.028 (5) | 0.059 (5) | 0.033 (4) |
C410 | 0.118 (6) | 0.090 (5) | 0.109 (6) | 0.010 (4) | 0.049 (5) | 0.019 (4) |
C411 | 0.097 (5) | 0.133 (7) | 0.095 (5) | 0.024 (5) | 0.023 (4) | −0.010 (5) |
C412 | 0.128 (6) | 0.083 (4) | 0.068 (4) | 0.009 (4) | 0.016 (4) | −0.010 (3) |
C413 | 0.283 (19) | 0.132 (10) | 0.144 (11) | −0.047 (12) | −0.081 (12) | −0.022 (8) |
C414 | 0.110 (6) | 0.114 (6) | 0.081 (4) | 0.023 (5) | 0.004 (4) | −0.002 (4) |
C415 | 0.127 (8) | 0.184 (13) | 0.178 (12) | −0.019 (8) | 0.068 (8) | 0.055 (10) |
C501 | 0.87 (9) | 0.88 (9) | 0.89 (8) | −0.01 (4) | 0.16 (5) | 0.01 (4) |
C502 | 0.87 (9) | 0.88 (9) | 0.88 (9) | −0.01 (4) | 0.16 (5) | 0.02 (4) |
C503 | 0.88 (9) | 0.89 (9) | 0.89 (9) | 0.00 (4) | 0.16 (5) | 0.03 (4) |
C504 | 0.88 (9) | 0.89 (9) | 0.89 (8) | 0.01 (4) | 0.15 (4) | 0.02 (4) |
C505 | 0.88 (9) | 0.89 (9) | 0.89 (8) | 0.01 (4) | 0.15 (4) | 0.01 (4) |
C506 | 0.87 (9) | 0.88 (9) | 0.88 (8) | 0.01 (4) | 0.16 (4) | 0.01 (4) |
C507 | 0.86 (9) | 0.87 (9) | 0.88 (8) | 0.00 (4) | 0.16 (4) | 0.01 (4) |
C508 | 0.85 (9) | 0.86 (9) | 0.87 (9) | 0.01 (4) | 0.16 (5) | 0.00 (4) |
C509 | 0.85 (9) | 0.86 (9) | 0.86 (9) | 0.01 (5) | 0.16 (5) | 0.01 (5) |
C510 | 0.86 (9) | 0.87 (9) | 0.86 (9) | 0.02 (4) | 0.16 (5) | 0.01 (4) |
C511 | 0.86 (12) | 0.90 (12) | 0.90 (11) | 0.00 (9) | 0.15 (9) | −0.01 (8) |
C512 | 0.88 (9) | 0.89 (9) | 0.89 (9) | 0.01 (5) | 0.16 (5) | 0.01 (5) |
C513 | 0.89 (12) | 0.91 (12) | 0.89 (12) | 0.02 (9) | 0.17 (9) | 0.00 (9) |
C514 | 0.85 (12) | 0.88 (12) | 0.86 (12) | 0.02 (9) | 0.16 (9) | −0.03 (9) |
C515 | 0.87 (11) | 0.88 (12) | 0.85 (11) | 0.09 (8) | 0.14 (9) | 0.01 (8) |
C601 | 0.05 (2) | 0.08 (2) | 0.057 (16) | 0.023 (18) | −0.035 (15) | −0.015 (19) |
C602 | 0.050 (18) | 0.09 (2) | 0.060 (18) | 0.037 (17) | −0.020 (16) | −0.023 (17) |
C603 | 0.064 (15) | 0.077 (16) | 0.039 (12) | 0.002 (13) | −0.018 (11) | −0.002 (12) |
C604 | 0.056 (11) | 0.064 (13) | 0.070 (13) | 0.010 (11) | −0.012 (10) | −0.014 (11) |
C605 | 0.086 (16) | 0.073 (13) | 0.056 (12) | 0.005 (10) | −0.002 (11) | −0.021 (11) |
C606 | 0.067 (13) | 0.082 (15) | 0.046 (10) | 0.006 (10) | 0.002 (9) | −0.027 (10) |
C607 | 0.06 (2) | 0.080 (12) | 0.044 (16) | 0.008 (12) | −0.013 (14) | −0.012 (14) |
C608 | 0.06 (2) | 0.08 (3) | 0.058 (17) | 0.01 (2) | −0.024 (17) | −0.01 (2) |
C609 | 0.08 (2) | 0.12 (3) | 0.050 (16) | 0.01 (2) | 0.000 (15) | −0.01 (2) |
C610 | 0.075 (17) | 0.12 (2) | 0.040 (12) | 0.007 (18) | 0.002 (12) | −0.041 (15) |
C611 | 0.062 (14) | 0.08 (2) | 0.085 (17) | 0.008 (17) | 0.010 (13) | 0.00 (2) |
C612 | 0.079 (16) | 0.049 (12) | 0.11 (2) | 0.002 (11) | −0.002 (14) | −0.012 (13) |
C613 | 0.26 (7) | 0.32 (7) | 0.36 (7) | 0.00 (6) | −0.06 (6) | −0.02 (7) |
C614 | 0.086 (16) | 0.072 (15) | 0.15 (3) | 0.018 (13) | 0.013 (17) | 0.014 (16) |
C615 | 0.067 (14) | 0.13 (3) | 0.10 (2) | −0.008 (19) | 0.024 (15) | −0.07 (3) |
C701 | 0.10 (3) | 0.067 (15) | 0.08 (3) | 0.00 (2) | −0.03 (2) | −0.004 (19) |
C702 | 0.08 (3) | 0.05 (2) | 0.07 (2) | −0.031 (19) | −0.03 (2) | −0.011 (17) |
C703 | 0.07 (3) | 0.06 (2) | 0.061 (17) | −0.019 (18) | −0.01 (2) | 0.020 (17) |
C704 | 0.10 (2) | 0.081 (18) | 0.09 (2) | −0.035 (16) | 0.005 (17) | 0.002 (15) |
C705 | 0.12 (2) | 0.067 (18) | 0.11 (2) | −0.020 (19) | −0.01 (2) | −0.005 (18) |
C706 | 0.13 (3) | 0.07 (2) | 0.11 (2) | −0.013 (19) | −0.05 (2) | −0.011 (19) |
C707 | 0.12 (3) | 0.067 (19) | 0.09 (2) | −0.02 (2) | −0.05 (2) | −0.02 (2) |
C708 | 0.11 (3) | 0.10 (3) | 0.07 (3) | −0.01 (2) | −0.03 (2) | −0.02 (2) |
C709 | 0.12 (3) | 0.12 (3) | 0.08 (3) | −0.03 (3) | −0.04 (2) | −0.01 (2) |
C710 | 0.12 (3) | 0.11 (3) | 0.10 (3) | −0.01 (3) | −0.03 (2) | −0.01 (3) |
C711 | 0.12 (5) | 0.051 (16) | 0.13 (5) | −0.01 (2) | −0.03 (3) | −0.01 (2) |
C712 | 0.11 (2) | 0.12 (3) | 0.11 (2) | −0.01 (2) | 0.02 (2) | −0.02 (2) |
C713 | 0.15 (4) | 0.10 (3) | 0.13 (3) | 0.02 (3) | 0.03 (3) | −0.02 (2) |
C714 | 0.12 (4) | 0.18 (6) | 0.17 (5) | 0.06 (4) | 0.06 (4) | 0.01 (5) |
C715 | 0.14 (4) | 0.31 (6) | 0.25 (5) | 0.06 (4) | 0.13 (4) | 0.20 (5) |
C90A | 0.079 (5) | 0.155 (11) | 0.126 (9) | 0.023 (6) | 0.006 (5) | −0.019 (8) |
C91A | 0.079 (5) | 0.146 (9) | 0.077 (5) | 0.027 (5) | 0.005 (4) | 0.023 (5) |
C92A | 0.098 (6) | 0.112 (7) | 0.069 (4) | 0.009 (5) | 0.019 (4) | 0.006 (4) |
C93A | 0.112 (7) | 0.148 (10) | 0.092 (6) | −0.008 (7) | 0.016 (5) | −0.038 (7) |
C94A | 0.119 (9) | 0.157 (12) | 0.173 (13) | −0.033 (9) | 0.059 (9) | −0.054 (10) |
C95A | 0.065 (5) | 0.206 (15) | 0.198 (14) | 0.016 (7) | −0.005 (7) | −0.091 (12) |
C90B | 0.49 (3) | 0.21 (2) | 0.22 (2) | 0.01 (2) | −0.03 (2) | −0.045 (18) |
C91B | 0.50 (3) | 0.170 (16) | 0.150 (15) | −0.07 (2) | −0.071 (19) | −0.045 (13) |
C92B | 0.47 (3) | 0.111 (11) | 0.123 (11) | −0.048 (16) | −0.046 (16) | −0.027 (10) |
C93B | 0.47 (3) | 0.192 (19) | 0.30 (2) | 0.00 (2) | 0.02 (3) | −0.077 (19) |
C94B | 0.36 (3) | 0.177 (17) | 0.31 (2) | 0.02 (2) | 0.19 (2) | −0.109 (17) |
C95B | 0.41 (3) | 0.23 (2) | 0.28 (3) | 0.10 (2) | 0.08 (2) | −0.04 (2) |
C90D | 0.25 (2) | 0.21 (2) | 0.24 (2) | 0.068 (17) | 0.152 (19) | 0.107 (17) |
C91D | 0.230 (19) | 0.182 (19) | 0.31 (3) | −0.030 (16) | 0.12 (2) | −0.036 (19) |
C92D | 0.19 (2) | 0.29 (3) | 0.33 (3) | 0.012 (19) | 0.14 (2) | −0.10 (2) |
Zn1—N101 | 2.072 (3) | C504—C505 | 1.46 (4) |
Zn1—N161i | 2.073 (3) | C504—C512 | 1.54 (4) |
Zn1—I12A | 2.441 (6) | C505—C506 | 1.45 (3) |
Zn1—I11B | 2.5067 (14) | C505—H505 | 0.9500 |
Zn1—I12B | 2.578 (2) | C506—C510 | 1.47 (4) |
Zn1—I11A | 2.580 (6) | C506—C507 | 1.52 (3) |
Zn2—N111 | 2.080 (3) | C507—C508 | 1.27 (8) |
Zn2—N141 | 2.084 (3) | C508—C509 | 1.46 (6) |
Zn2—I21A | 2.443 (6) | C508—H508 | 0.9500 |
Zn2—I22B | 2.5022 (17) | C509—C510 | 1.26 (6) |
Zn2—I21B | 2.581 (3) | C509—H509 | 0.9500 |
Zn2—I22A | 2.609 (5) | C510—C515 | 1.61 (5) |
Zn3A—N151 | 2.098 (6) | C511—H51A | 0.9800 |
Zn3A—N121ii | 2.100 (6) | C511—H51B | 0.9800 |
Zn3A—I32A | 2.520 (4) | C511—H51C | 0.9800 |
Zn3A—I31A | 2.540 (4) | C512—C513 | 1.57 (3) |
Zn3B—N151 | 1.989 (10) | C512—C514 | 1.63 (4) |
Zn3B—N121ii | 2.074 (9) | C512—H512 | 1.0000 |
Zn3B—I31B | 2.540 (8) | C513—H51D | 0.9800 |
Zn3B—I32B | 2.580 (9) | C513—H51E | 0.9800 |
N101—C106 | 1.335 (5) | C513—H51F | 0.9800 |
N101—C102 | 1.341 (6) | C514—H51G | 0.9800 |
C102—C103 | 1.375 (6) | C514—H51H | 0.9800 |
C102—H102 | 0.9500 | C514—H51I | 0.9800 |
C103—C104 | 1.394 (5) | C515—H51J | 0.9800 |
C103—H103 | 0.9500 | C515—H51K | 0.9800 |
C104—C105 | 1.390 (6) | C515—H51L | 0.9800 |
C104—C131 | 1.476 (5) | C601—C607 | 1.39 (5) |
C105—C106 | 1.379 (5) | C601—C611 | 1.46 (4) |
C105—H105 | 0.9500 | C601—C602 | 1.54 (8) |
C106—H106 | 0.9500 | C602—C603 | 1.38 (6) |
N111—C112 | 1.326 (6) | C602—H602 | 0.9500 |
N111—C116 | 1.335 (5) | C603—C604 | 1.39 (4) |
C112—C113 | 1.380 (6) | C603—H603 | 0.9500 |
C112—H112 | 0.9500 | C604—C605 | 1.45 (4) |
C113—C114 | 1.384 (5) | C604—C612 | 1.55 (4) |
C113—H113 | 0.9500 | C605—C606 | 1.44 (3) |
C114—C115 | 1.382 (5) | C605—H605 | 0.9500 |
C114—C133 | 1.478 (5) | C606—C610 | 1.47 (4) |
C115—C116 | 1.391 (5) | C606—C607 | 1.52 (3) |
C115—H115 | 0.9500 | C607—C608 | 1.28 (8) |
C116—H116 | 0.9500 | C608—C609 | 1.46 (6) |
N121—C126 | 1.317 (6) | C608—H608 | 0.9500 |
N121—C122 | 1.335 (6) | C609—C610 | 1.26 (6) |
N121—Zn3Biii | 2.074 (9) | C609—H609 | 0.9500 |
N121—Zn3Aiii | 2.100 (6) | C610—C615 | 1.60 (5) |
C122—C123 | 1.373 (6) | C611—H61A | 0.9800 |
C122—H122 | 0.9500 | C611—H61B | 0.9800 |
C123—C124 | 1.382 (6) | C611—H61C | 0.9800 |
C123—H123 | 0.9500 | C612—C613 | 1.571 (19) |
C124—C125 | 1.382 (5) | C612—C614 | 1.64 (4) |
C124—C135 | 1.485 (5) | C612—H612 | 1.0000 |
C125—C126 | 1.388 (6) | C613—H61D | 0.9800 |
C125—H125 | 0.9500 | C613—H61E | 0.9800 |
C126—H126 | 0.9500 | C613—H61F | 0.9800 |
C131—N132 | 1.339 (4) | C614—H61G | 0.9800 |
C131—N136 | 1.341 (5) | C614—H61H | 0.9800 |
N132—C133 | 1.336 (4) | C614—H61I | 0.9800 |
C133—N134 | 1.335 (5) | C615—H61J | 0.9800 |
N134—C135 | 1.338 (4) | C615—H61K | 0.9800 |
C135—N136 | 1.335 (5) | C615—H61L | 0.9800 |
N141—C146 | 1.326 (6) | C701—C707 | 1.39 (5) |
N141—C142 | 1.329 (6) | C701—C711 | 1.46 (4) |
C142—C143 | 1.381 (5) | C701—C702 | 1.54 (8) |
C142—H142 | 0.9500 | C702—C703 | 1.38 (6) |
C143—C144 | 1.376 (6) | C702—H702 | 0.9500 |
C143—H143 | 0.9500 | C703—C704 | 1.39 (4) |
C144—C145 | 1.378 (5) | C703—H703 | 0.9500 |
C144—C171 | 1.484 (5) | C704—C705 | 1.46 (4) |
C145—C146 | 1.385 (6) | C704—C712 | 1.54 (4) |
C145—H145 | 0.9500 | C705—C706 | 1.44 (3) |
C146—H146 | 0.9500 | C705—H705 | 0.9500 |
N151—C156 | 1.342 (5) | C706—C710 | 1.47 (4) |
N151—C152 | 1.343 (6) | C706—C707 | 1.53 (3) |
C152—C153 | 1.384 (6) | C707—C708 | 1.27 (8) |
C152—H152 | 0.9500 | C708—C709 | 1.46 (6) |
C153—C154 | 1.393 (5) | C708—H708 | 0.9500 |
C153—H153 | 0.9500 | C709—C710 | 1.27 (6) |
C154—C155 | 1.385 (5) | C709—H709 | 0.9500 |
C154—C173 | 1.479 (5) | C710—C715 | 1.62 (5) |
C155—C156 | 1.379 (6) | C711—H71A | 0.9800 |
C155—H155 | 0.9500 | C711—H71B | 0.9800 |
C156—H156 | 0.9500 | C711—H71C | 0.9800 |
N161—C166 | 1.318 (7) | C712—C713 | 1.58 (3) |
N161—C162 | 1.326 (5) | C712—C714 | 1.62 (4) |
N161—Zn1iv | 2.073 (3) | C712—H712 | 1.0000 |
C162—C163 | 1.380 (5) | C713—H71D | 0.9800 |
C162—H162 | 0.9500 | C713—H71E | 0.9800 |
C163—C164 | 1.375 (6) | C713—H71F | 0.9800 |
C163—H163 | 0.9500 | C714—H71G | 0.9800 |
C164—C165 | 1.376 (6) | C714—H71H | 0.9800 |
C164—C175 | 1.477 (5) | C714—H71I | 0.9800 |
C165—C166 | 1.376 (7) | C715—H71J | 0.9800 |
C165—H165 | 0.9500 | C715—H71K | 0.9800 |
C166—H166 | 0.9500 | C715—H71L | 0.9800 |
C171—N172 | 1.335 (5) | C90A—C91A | 1.446 (11) |
C171—N176 | 1.343 (5) | C90A—C95A | 1.531 (13) |
N172—C173 | 1.331 (5) | C90A—H90A | 0.9900 |
C173—N174 | 1.337 (5) | C90A—H90B | 0.9900 |
N174—C175 | 1.332 (5) | C91A—C92A | 1.507 (11) |
C175—N176 | 1.339 (5) | C91A—H91A | 0.9900 |
C401—C402 | 1.360 (10) | C91A—H91B | 0.9900 |
C401—C407 | 1.399 (10) | C92A—C93A | 1.473 (12) |
C401—C411 | 1.542 (11) | C92A—H92A | 0.9900 |
C402—C403 | 1.394 (10) | C92A—H92B | 0.9900 |
C402—H402 | 0.9500 | C93A—C94A | 1.495 (13) |
C403—C404 | 1.348 (10) | C93A—H93A | 0.9900 |
C403—H403 | 0.9500 | C93A—H93B | 0.9900 |
C404—C405 | 1.430 (10) | C94A—C95A | 1.530 (15) |
C404—C412 | 1.520 (10) | C94A—H94A | 0.9900 |
C405—C406 | 1.416 (10) | C94A—H94B | 0.9900 |
C405—H405 | 0.9500 | C95A—H95A | 0.9900 |
C406—C410 | 1.412 (10) | C95A—H95B | 0.9900 |
C406—C407 | 1.458 (11) | C90B—C91B | 1.580 (17) |
C407—C408 | 1.396 (10) | C90B—C95B | 1.632 (18) |
C408—C409 | 1.407 (13) | C90B—H90C | 0.9900 |
C408—H408 | 0.9500 | C90B—H90D | 0.9900 |
C409—C410 | 1.405 (13) | C91B—C92B | 1.492 (16) |
C409—H409 | 0.9500 | C91B—H91C | 0.9900 |
C410—C415 | 1.511 (14) | C91B—H91D | 0.9900 |
C411—H41A | 0.9800 | C92B—C93B | 1.587 (17) |
C411—H41B | 0.9800 | C92B—H92C | 0.9900 |
C411—H41C | 0.9800 | C92B—H92D | 0.9900 |
C412—C414 | 1.512 (11) | C93B—C94B | 1.599 (18) |
C412—C413 | 1.574 (14) | C93B—H93C | 0.9900 |
C412—H412 | 1.0000 | C93B—H93D | 0.9900 |
C413—H41D | 0.9800 | C94B—C95B | 1.520 (18) |
C413—H41E | 0.9800 | C94B—H94C | 0.9900 |
C413—H41F | 0.9800 | C94B—H94D | 0.9900 |
C414—H41G | 0.9800 | C95B—H95C | 0.9900 |
C414—H41H | 0.9800 | C95B—H95D | 0.9900 |
C414—H41I | 0.9800 | C90D—C92Dv | 1.481 (17) |
C415—H41J | 0.9800 | C90D—C91D | 1.520 (17) |
C415—H41K | 0.9800 | C90D—H90E | 0.9900 |
C415—H41L | 0.9800 | C90D—H90F | 0.9900 |
C501—C507 | 1.38 (5) | C91D—C92D | 1.561 (17) |
C501—C511 | 1.46 (4) | C91D—H91E | 0.9900 |
C501—C502 | 1.54 (8) | C91D—H91F | 0.9900 |
C502—C503 | 1.38 (7) | C92D—C90Dv | 1.481 (17) |
C502—H502 | 0.9500 | C92D—H92E | 0.9900 |
C503—C504 | 1.39 (4) | C92D—H92F | 0.9900 |
C503—H503 | 0.9500 | ||
N101—Zn1—N161i | 101.38 (13) | C501—C507—C506 | 126 (4) |
N101—Zn1—I12A | 108.61 (16) | C507—C508—C509 | 110 (5) |
N161i—Zn1—I12A | 106.37 (16) | C507—C508—H508 | 125.1 |
N101—Zn1—I11B | 106.58 (12) | C509—C508—H508 | 125.1 |
N161i—Zn1—I11B | 107.77 (11) | C510—C509—C508 | 117 (5) |
N101—Zn1—I12B | 105.16 (11) | C510—C509—H509 | 121.6 |
N161i—Zn1—I12B | 106.09 (12) | C508—C509—H509 | 121.6 |
I11B—Zn1—I12B | 127.05 (6) | C509—C510—C506 | 101 (4) |
N101—Zn1—I11A | 105.43 (17) | C509—C510—C515 | 136 (5) |
N161i—Zn1—I11A | 108.12 (16) | C506—C510—C515 | 123 (4) |
I12A—Zn1—I11A | 124.59 (18) | C501—C511—H51A | 109.5 |
N111—Zn2—N141 | 96.81 (12) | C501—C511—H51B | 109.5 |
N111—Zn2—I21A | 106.99 (17) | H51A—C511—H51B | 109.5 |
N141—Zn2—I21A | 110.60 (18) | C501—C511—H51C | 109.5 |
N111—Zn2—I22B | 107.90 (11) | H51A—C511—H51C | 109.5 |
N141—Zn2—I22B | 107.79 (12) | H51B—C511—H51C | 109.5 |
N111—Zn2—I21B | 104.54 (13) | C504—C512—C513 | 105 (3) |
N141—Zn2—I21B | 107.14 (13) | C504—C512—C514 | 110 (3) |
I22B—Zn2—I21B | 128.21 (9) | C513—C512—C514 | 103 (3) |
N111—Zn2—I22A | 108.50 (13) | C504—C512—H512 | 112.6 |
N141—Zn2—I22A | 103.82 (17) | C513—C512—H512 | 112.6 |
I21A—Zn2—I22A | 126.21 (16) | C514—C512—H512 | 112.6 |
N151—Zn3A—N121ii | 99.6 (3) | C512—C513—H51D | 109.5 |
N151—Zn3A—I32A | 106.9 (2) | C512—C513—H51E | 109.5 |
N121ii—Zn3A—I32A | 109.48 (19) | H51D—C513—H51E | 109.5 |
N151—Zn3A—I31A | 109.37 (19) | C512—C513—H51F | 109.5 |
N121ii—Zn3A—I31A | 107.4 (2) | H51D—C513—H51F | 109.5 |
I32A—Zn3A—I31A | 121.8 (2) | H51E—C513—H51F | 109.5 |
N151—Zn3B—N121ii | 104.2 (4) | C512—C514—H51G | 109.5 |
N151—Zn3B—I31B | 102.7 (4) | C512—C514—H51H | 109.5 |
N121ii—Zn3B—I31B | 104.8 (3) | H51G—C514—H51H | 109.5 |
N151—Zn3B—I32B | 111.9 (4) | C512—C514—H51I | 109.5 |
N121ii—Zn3B—I32B | 109.8 (4) | H51G—C514—H51I | 109.5 |
I31B—Zn3B—I32B | 121.8 (4) | H51H—C514—H51I | 109.5 |
C106—N101—C102 | 118.3 (3) | C510—C515—H51J | 109.5 |
C106—N101—Zn1 | 121.9 (3) | C510—C515—H51K | 109.5 |
C102—N101—Zn1 | 119.6 (2) | H51J—C515—H51K | 109.5 |
N101—C102—C103 | 123.1 (3) | C510—C515—H51L | 109.5 |
N101—C102—H102 | 118.4 | H51J—C515—H51L | 109.5 |
C103—C102—H102 | 118.4 | H51K—C515—H51L | 109.5 |
C102—C103—C104 | 118.5 (4) | C607—C601—C611 | 119 (4) |
C102—C103—H103 | 120.8 | C607—C601—C602 | 129 (3) |
C104—C103—H103 | 120.7 | C611—C601—C602 | 111 (3) |
C105—C104—C103 | 118.4 (3) | C603—C602—C601 | 126 (3) |
C105—C104—C131 | 120.1 (3) | C603—C602—H602 | 117.2 |
C103—C104—C131 | 121.5 (3) | C601—C602—H602 | 117.2 |
C106—C105—C104 | 119.2 (3) | C602—C603—C604 | 133 (4) |
C106—C105—H105 | 120.4 | C602—C603—H603 | 113.4 |
C104—C105—H105 | 120.4 | C604—C603—H603 | 113.4 |
N101—C106—C105 | 122.4 (4) | C603—C604—C605 | 127 (3) |
N101—C106—H106 | 118.8 | C603—C604—C612 | 117 (3) |
C105—C106—H106 | 118.8 | C605—C604—C612 | 116 (2) |
C112—N111—C116 | 118.8 (3) | C606—C605—C604 | 129 (2) |
C112—N111—Zn2 | 118.0 (3) | C606—C605—H605 | 115.7 |
C116—N111—Zn2 | 122.9 (3) | C604—C605—H605 | 115.7 |
N111—C112—C113 | 123.1 (4) | C605—C606—C610 | 122 (2) |
N111—C112—H112 | 118.4 | C605—C606—C607 | 128 (2) |
C113—C112—H112 | 118.4 | C610—C606—C607 | 110 (3) |
C112—C113—C114 | 118.7 (4) | C608—C607—C601 | 131 (3) |
C112—C113—H113 | 120.7 | C608—C607—C606 | 103 (3) |
C114—C113—H113 | 120.7 | C601—C607—C606 | 126 (3) |
C115—C114—C113 | 118.4 (3) | C607—C608—C609 | 109 (5) |
C115—C114—C133 | 122.5 (3) | C607—C608—H608 | 125.3 |
C113—C114—C133 | 119.1 (3) | C609—C608—H608 | 125.3 |
C114—C115—C116 | 119.4 (3) | C610—C609—C608 | 117 (5) |
C114—C115—H115 | 120.3 | C610—C609—H609 | 121.7 |
C116—C115—H115 | 120.3 | C608—C609—H609 | 121.7 |
N111—C116—C115 | 121.7 (3) | C609—C610—C606 | 101 (4) |
N111—C116—H116 | 119.2 | C609—C610—C615 | 136 (4) |
C115—C116—H116 | 119.2 | C606—C610—C615 | 123 (3) |
C126—N121—C122 | 118.0 (4) | C601—C611—H61A | 109.5 |
C126—N121—Zn3Biii | 119.5 (4) | C601—C611—H61B | 109.5 |
C122—N121—Zn3Biii | 122.4 (4) | H61A—C611—H61B | 109.5 |
C126—N121—Zn3Aiii | 125.6 (3) | C601—C611—H61C | 109.5 |
C122—N121—Zn3Aiii | 116.4 (3) | H61A—C611—H61C | 109.5 |
N121—C122—C123 | 122.7 (4) | H61B—C611—H61C | 109.5 |
N121—C122—H122 | 118.6 | C604—C612—C613 | 102 (3) |
C123—C122—H122 | 118.6 | C604—C612—C614 | 109 (2) |
C122—C123—C124 | 119.5 (4) | C613—C612—C614 | 102 (2) |
C122—C123—H123 | 120.2 | C604—C612—H612 | 114.1 |
C124—C123—H123 | 120.2 | C613—C612—H612 | 114.1 |
C125—C124—C123 | 117.8 (4) | C614—C612—H612 | 114.1 |
C125—C124—C135 | 122.2 (4) | C612—C613—H61D | 109.5 |
C123—C124—C135 | 119.9 (3) | C612—C613—H61E | 109.5 |
C124—C125—C126 | 118.8 (4) | H61D—C613—H61E | 109.5 |
C124—C125—H125 | 120.6 | C612—C613—H61F | 109.5 |
C126—C125—H125 | 120.6 | H61D—C613—H61F | 109.5 |
N121—C126—C125 | 123.2 (4) | H61E—C613—H61F | 109.5 |
N121—C126—H126 | 118.4 | C612—C614—H61G | 109.5 |
C125—C126—H126 | 118.4 | C612—C614—H61H | 109.5 |
N132—C131—N136 | 124.9 (3) | H61G—C614—H61H | 109.5 |
N132—C131—C104 | 116.4 (3) | C612—C614—H61I | 109.5 |
N136—C131—C104 | 118.7 (3) | H61G—C614—H61I | 109.5 |
C133—N132—C131 | 114.9 (3) | H61H—C614—H61I | 109.5 |
N134—C133—N132 | 125.2 (3) | C610—C615—H61J | 109.5 |
N134—C133—C114 | 117.0 (3) | C610—C615—H61K | 109.5 |
N132—C133—C114 | 117.8 (3) | H61J—C615—H61K | 109.5 |
C133—N134—C135 | 114.6 (3) | C610—C615—H61L | 109.5 |
N136—C135—N134 | 125.4 (3) | H61J—C615—H61L | 109.5 |
N136—C135—C124 | 118.9 (3) | H61K—C615—H61L | 109.5 |
N134—C135—C124 | 115.6 (3) | C707—C701—C711 | 120 (4) |
C135—N136—C131 | 114.6 (3) | C707—C701—C702 | 131 (3) |
C146—N141—C142 | 117.7 (3) | C711—C701—C702 | 109 (4) |
C146—N141—Zn2 | 118.5 (3) | C703—C702—C701 | 126 (3) |
C142—N141—Zn2 | 123.5 (3) | C703—C702—H702 | 117.1 |
N141—C142—C143 | 122.5 (4) | C701—C702—H702 | 117.1 |
N141—C142—H142 | 118.7 | C702—C703—C704 | 132 (4) |
C143—C142—H142 | 118.7 | C702—C703—H703 | 113.9 |
C144—C143—C142 | 119.2 (4) | C704—C703—H703 | 113.9 |
C144—C143—H143 | 120.4 | C703—C704—C705 | 127 (3) |
C142—C143—H143 | 120.4 | C703—C704—C712 | 116 (3) |
C143—C144—C145 | 118.9 (4) | C705—C704—C712 | 117 (2) |
C143—C144—C171 | 121.2 (3) | C706—C705—C704 | 131 (3) |
C145—C144—C171 | 119.9 (4) | C706—C705—H705 | 114.4 |
C144—C145—C146 | 117.8 (4) | C704—C705—H705 | 114.4 |
C144—C145—H145 | 121.1 | C705—C706—C710 | 123 (3) |
C146—C145—H145 | 121.1 | C705—C706—C707 | 126 (3) |
N141—C146—C145 | 123.8 (4) | C710—C706—C707 | 111 (3) |
N141—C146—H146 | 118.1 | C708—C707—C701 | 131 (3) |
C145—C146—H146 | 118.1 | C708—C707—C706 | 102 (4) |
C156—N151—C152 | 118.0 (4) | C701—C707—C706 | 126 (3) |
C156—N151—Zn3B | 118.9 (4) | C707—C708—C709 | 110 (5) |
C152—N151—Zn3B | 123.1 (4) | C707—C708—H708 | 125.2 |
C156—N151—Zn3A | 123.6 (3) | C709—C708—H708 | 125.2 |
C152—N151—Zn3A | 118.2 (3) | C710—C709—C708 | 117 (5) |
N151—C152—C153 | 122.5 (4) | C710—C709—H709 | 121.4 |
N151—C152—H152 | 118.8 | C708—C709—H709 | 121.4 |
C153—C152—H152 | 118.8 | C709—C710—C706 | 100 (4) |
C152—C153—C154 | 118.9 (4) | C709—C710—C715 | 132 (4) |
C152—C153—H153 | 120.6 | C706—C710—C715 | 122 (4) |
C154—C153—H153 | 120.6 | C701—C711—H71A | 109.5 |
C155—C154—C153 | 118.8 (4) | C701—C711—H71B | 109.5 |
C155—C154—C173 | 120.8 (3) | H71A—C711—H71B | 109.5 |
C153—C154—C173 | 120.5 (3) | C701—C711—H71C | 109.5 |
C156—C155—C154 | 118.6 (4) | H71A—C711—H71C | 109.5 |
C156—C155—H155 | 120.7 | H71B—C711—H71C | 109.5 |
C154—C155—H155 | 120.7 | C704—C712—C713 | 106 (3) |
N151—C156—C155 | 123.3 (4) | C704—C712—C714 | 109 (3) |
N151—C156—H156 | 118.4 | C713—C712—C714 | 103 (3) |
C155—C156—H156 | 118.4 | C704—C712—H712 | 112.7 |
C166—N161—C162 | 118.3 (4) | C713—C712—H712 | 112.7 |
C166—N161—Zn1iv | 118.4 (3) | C714—C712—H712 | 112.7 |
C162—N161—Zn1iv | 123.3 (3) | C712—C713—H71D | 109.5 |
N161—C162—C163 | 122.0 (4) | C712—C713—H71E | 109.5 |
N161—C162—H162 | 119.0 | H71D—C713—H71E | 109.5 |
C163—C162—H162 | 119.0 | C712—C713—H71F | 109.5 |
C164—C163—C162 | 119.4 (4) | H71D—C713—H71F | 109.5 |
C164—C163—H163 | 120.3 | H71E—C713—H71F | 109.5 |
C162—C163—H163 | 120.3 | C712—C714—H71G | 109.5 |
C163—C164—C165 | 118.3 (4) | C712—C714—H71H | 109.5 |
C163—C164—C175 | 121.9 (3) | H71G—C714—H71H | 109.5 |
C165—C164—C175 | 119.7 (4) | C712—C714—H71I | 109.5 |
C166—C165—C164 | 118.5 (5) | H71G—C714—H71I | 109.5 |
C166—C165—H165 | 120.8 | H71H—C714—H71I | 109.5 |
C164—C165—H165 | 120.8 | C710—C715—H71J | 109.5 |
N161—C166—C165 | 123.4 (5) | C710—C715—H71K | 109.5 |
N161—C166—H166 | 118.3 | H71J—C715—H71K | 109.5 |
C165—C166—H166 | 118.3 | C710—C715—H71L | 109.5 |
N172—C171—N176 | 125.5 (3) | H71J—C715—H71L | 109.5 |
N172—C171—C144 | 117.9 (3) | H71K—C715—H71L | 109.5 |
N176—C171—C144 | 116.7 (3) | C91A—C90A—C95A | 111.5 (10) |
C173—N172—C171 | 114.7 (3) | C91A—C90A—H90A | 109.3 |
N172—C173—N174 | 125.3 (3) | C95A—C90A—H90A | 109.3 |
N172—C173—C154 | 117.9 (3) | C91A—C90A—H90B | 109.3 |
N174—C173—C154 | 116.8 (3) | C95A—C90A—H90B | 109.3 |
C175—N174—C173 | 114.7 (3) | H90A—C90A—H90B | 108.0 |
N174—C175—N176 | 125.6 (3) | C90A—C91A—C92A | 111.5 (9) |
N174—C175—C164 | 117.5 (3) | C90A—C91A—H91A | 109.3 |
N176—C175—C164 | 116.9 (3) | C92A—C91A—H91A | 109.3 |
C175—N176—C171 | 114.0 (3) | C90A—C91A—H91B | 109.3 |
C402—C401—C407 | 124.4 (7) | C92A—C91A—H91B | 109.3 |
C402—C401—C411 | 118.1 (7) | H91A—C91A—H91B | 108.0 |
C407—C401—C411 | 117.5 (7) | C93A—C92A—C91A | 112.1 (9) |
C401—C402—C403 | 132.7 (7) | C93A—C92A—H92A | 109.2 |
C401—C402—H402 | 113.7 | C91A—C92A—H92A | 109.2 |
C403—C402—H402 | 113.7 | C93A—C92A—H92B | 109.2 |
C404—C403—C402 | 132.2 (6) | C91A—C92A—H92B | 109.2 |
C404—C403—H403 | 113.9 | H92A—C92A—H92B | 107.9 |
C402—C403—H403 | 113.9 | C92A—C93A—C94A | 109.1 (10) |
C403—C404—C405 | 125.5 (7) | C92A—C93A—H93A | 109.9 |
C403—C404—C412 | 118.7 (7) | C94A—C93A—H93A | 109.9 |
C405—C404—C412 | 115.7 (7) | C92A—C93A—H93B | 109.9 |
C406—C405—C404 | 126.6 (7) | C94A—C93A—H93B | 109.9 |
C406—C405—H405 | 116.7 | H93A—C93A—H93B | 108.3 |
C404—C405—H405 | 116.7 | C93A—C94A—C95A | 109.9 (11) |
C410—C406—C405 | 122.1 (8) | C93A—C94A—H94A | 109.7 |
C410—C406—C407 | 107.6 (7) | C95A—C94A—H94A | 109.7 |
C405—C406—C407 | 130.3 (7) | C93A—C94A—H94B | 109.7 |
C408—C407—C401 | 124.1 (8) | C95A—C94A—H94B | 109.7 |
C408—C407—C406 | 108.0 (7) | H94A—C94A—H94B | 108.2 |
C401—C407—C406 | 127.9 (6) | C94A—C95A—C90A | 109.1 (10) |
C407—C408—C409 | 107.0 (8) | C94A—C95A—H95A | 109.9 |
C407—C408—H408 | 126.5 | C90A—C95A—H95A | 109.9 |
C409—C408—H408 | 126.5 | C94A—C95A—H95B | 109.9 |
C410—C409—C408 | 110.8 (7) | C90A—C95A—H95B | 109.9 |
C410—C409—H409 | 124.6 | H95A—C95A—H95B | 108.3 |
C408—C409—H409 | 124.6 | C91B—C90B—C95B | 91.6 (15) |
C409—C410—C406 | 106.5 (8) | C91B—C90B—H90C | 113.4 |
C409—C410—C415 | 124.8 (9) | C95B—C90B—H90C | 113.4 |
C406—C410—C415 | 128.7 (9) | C91B—C90B—H90D | 113.4 |
C401—C411—H41A | 109.5 | C95B—C90B—H90D | 113.4 |
C401—C411—H41B | 109.5 | H90C—C90B—H90D | 110.7 |
H41A—C411—H41B | 109.5 | C92B—C91B—C90B | 104.8 (15) |
C401—C411—H41C | 109.5 | C92B—C91B—H91C | 110.8 |
H41A—C411—H41C | 109.5 | C90B—C91B—H91C | 110.8 |
H41B—C411—H41C | 109.5 | C92B—C91B—H91D | 110.8 |
C414—C412—C404 | 111.9 (6) | C90B—C91B—H91D | 110.8 |
C414—C412—C413 | 108.6 (10) | H91C—C91B—H91D | 108.9 |
C404—C412—C413 | 112.0 (8) | C91B—C92B—C93B | 113.9 (15) |
C414—C412—H412 | 108.1 | C91B—C92B—H92C | 108.8 |
C404—C412—H412 | 108.1 | C93B—C92B—H92C | 108.8 |
C413—C412—H412 | 108.1 | C91B—C92B—H92D | 108.8 |
C412—C413—H41D | 109.5 | C93B—C92B—H92D | 108.8 |
C412—C413—H41E | 109.5 | H92C—C92B—H92D | 107.7 |
H41D—C413—H41E | 109.5 | C92B—C93B—C94B | 105.4 (17) |
C412—C413—H41F | 109.5 | C92B—C93B—H93C | 110.7 |
H41D—C413—H41F | 109.5 | C94B—C93B—H93C | 110.7 |
H41E—C413—H41F | 109.5 | C92B—C93B—H93D | 110.7 |
C412—C414—H41G | 109.5 | C94B—C93B—H93D | 110.7 |
C412—C414—H41H | 109.5 | H93C—C93B—H93D | 108.8 |
H41G—C414—H41H | 109.5 | C95B—C94B—C93B | 100.0 (17) |
C412—C414—H41I | 109.5 | C95B—C94B—H94C | 111.8 |
H41G—C414—H41I | 109.5 | C93B—C94B—H94C | 111.8 |
H41H—C414—H41I | 109.5 | C95B—C94B—H94D | 111.8 |
C410—C415—H41J | 109.5 | C93B—C94B—H94D | 111.8 |
C410—C415—H41K | 109.5 | H94C—C94B—H94D | 109.5 |
H41J—C415—H41K | 109.5 | C94B—C95B—C90B | 98.7 (17) |
C410—C415—H41L | 109.5 | C94B—C95B—H95C | 112.0 |
H41J—C415—H41L | 109.5 | C90B—C95B—H95C | 112.0 |
H41K—C415—H41L | 109.5 | C94B—C95B—H95D | 112.0 |
C507—C501—C511 | 120 (4) | C90B—C95B—H95D | 112.0 |
C507—C501—C502 | 131 (4) | H95C—C95B—H95D | 109.7 |
C511—C501—C502 | 110 (4) | C92Dv—C90D—C91D | 111.5 (18) |
C503—C502—C501 | 126 (4) | C92Dv—C90D—H90E | 109.3 |
C503—C502—H502 | 116.8 | C91D—C90D—H90E | 109.3 |
C501—C502—H502 | 116.8 | C92Dv—C90D—H90F | 109.3 |
C502—C503—C504 | 133 (4) | C91D—C90D—H90F | 109.3 |
C502—C503—H503 | 113.6 | H90E—C90D—H90F | 108.0 |
C504—C503—H503 | 113.6 | C90D—C91D—C92D | 109.7 (17) |
C503—C504—C505 | 126 (4) | C90D—C91D—H91E | 109.7 |
C503—C504—C512 | 116 (3) | C92D—C91D—H91E | 109.7 |
C505—C504—C512 | 117 (3) | C90D—C91D—H91F | 109.7 |
C506—C505—C504 | 131 (3) | C92D—C91D—H91F | 109.7 |
C506—C505—H505 | 114.6 | H91E—C91D—H91F | 108.2 |
C504—C505—H505 | 114.6 | C90Dv—C92D—C91D | 105.1 (17) |
C505—C506—C510 | 123 (3) | C90Dv—C92D—H92E | 110.7 |
C505—C506—C507 | 127 (3) | C91D—C92D—H92E | 110.7 |
C510—C506—C507 | 110 (3) | C90Dv—C92D—H92F | 110.7 |
C508—C507—C501 | 132 (4) | C91D—C92D—H92F | 110.7 |
C508—C507—C506 | 103 (4) | H92E—C92D—H92F | 108.8 |
C106—N101—C102—C103 | 0.4 (7) | C402—C401—C407—C406 | 7.0 (11) |
Zn1—N101—C102—C103 | −175.1 (4) | C411—C401—C407—C406 | −173.3 (7) |
N101—C102—C103—C104 | 1.7 (7) | C410—C406—C407—C408 | −0.4 (8) |
C102—C103—C104—C105 | −2.7 (7) | C405—C406—C407—C408 | 180.0 (7) |
C102—C103—C104—C131 | 177.2 (4) | C410—C406—C407—C401 | 176.8 (7) |
C103—C104—C105—C106 | 1.8 (6) | C405—C406—C407—C401 | −2.8 (12) |
C131—C104—C105—C106 | −178.2 (4) | C401—C407—C408—C409 | −179.4 (7) |
C102—N101—C106—C105 | −1.4 (7) | C406—C407—C408—C409 | −2.1 (9) |
Zn1—N101—C106—C105 | 174.0 (3) | C407—C408—C409—C410 | 3.9 (10) |
C104—C105—C106—N101 | 0.3 (7) | C408—C409—C410—C406 | −4.2 (11) |
C116—N111—C112—C113 | 0.7 (11) | C408—C409—C410—C415 | 176.5 (10) |
Zn2—N111—C112—C113 | 174.0 (6) | C405—C406—C410—C409 | −177.6 (7) |
N111—C112—C113—C114 | −0.9 (12) | C407—C406—C410—C409 | 2.8 (9) |
C112—C113—C114—C115 | 0.0 (9) | C405—C406—C410—C415 | 1.6 (15) |
C112—C113—C114—C133 | −179.5 (6) | C407—C406—C410—C415 | −178.0 (11) |
C113—C114—C115—C116 | 1.0 (7) | C403—C404—C412—C414 | 104.2 (8) |
C133—C114—C115—C116 | −179.5 (4) | C405—C404—C412—C414 | −73.7 (9) |
C112—N111—C116—C115 | 0.3 (7) | C403—C404—C412—C413 | −133.6 (10) |
Zn2—N111—C116—C115 | −172.6 (3) | C405—C404—C412—C413 | 48.5 (11) |
C114—C115—C116—N111 | −1.2 (6) | C507—C501—C502—C503 | 0.0 (12) |
C126—N121—C122—C123 | −2.2 (8) | C511—C501—C502—C503 | 180.0 (9) |
Zn3Biii—N121—C122—C123 | −178.6 (5) | C501—C502—C503—C504 | 0.0 (16) |
Zn3Aiii—N121—C122—C123 | 177.1 (5) | C502—C503—C504—C505 | 0.0 (13) |
N121—C122—C123—C124 | 1.9 (9) | C502—C503—C504—C512 | −180.0 (9) |
C122—C123—C124—C125 | −0.4 (8) | C503—C504—C505—C506 | 0.0 (13) |
C122—C123—C124—C135 | −177.3 (5) | C512—C504—C505—C506 | 179.9 (9) |
C123—C124—C125—C126 | −0.8 (7) | C504—C505—C506—C510 | 180.0 (7) |
C135—C124—C125—C126 | 176.1 (4) | C504—C505—C506—C507 | 0.0 (15) |
C122—N121—C126—C125 | 0.9 (7) | C511—C501—C507—C508 | 0.0 (13) |
Zn3Biii—N121—C126—C125 | 177.5 (5) | C502—C501—C507—C508 | −180.0 (9) |
Zn3Aiii—N121—C126—C125 | −178.3 (4) | C511—C501—C507—C506 | −180.0 (8) |
C124—C125—C126—N121 | 0.5 (8) | C502—C501—C507—C506 | 0.0 (12) |
C105—C104—C131—N132 | 4.4 (5) | C505—C506—C507—C508 | 180.0 (9) |
C103—C104—C131—N132 | −175.5 (4) | C510—C506—C507—C508 | 0.0 (10) |
C105—C104—C131—N136 | −175.4 (4) | C505—C506—C507—C501 | 0.0 (14) |
C103—C104—C131—N136 | 4.7 (6) | C510—C506—C507—C501 | −180.0 (6) |
N136—C131—N132—C133 | −4.9 (5) | C501—C507—C508—C509 | 180.0 (8) |
C104—C131—N132—C133 | 175.3 (3) | C506—C507—C508—C509 | 0.0 (10) |
C131—N132—C133—N134 | 2.5 (5) | C507—C508—C509—C510 | 0.0 (12) |
C131—N132—C133—C114 | −178.8 (3) | C508—C509—C510—C506 | 0.0 (9) |
C115—C114—C133—N134 | 176.9 (4) | C508—C509—C510—C515 | 180.0 (6) |
C113—C114—C133—N134 | −3.6 (6) | C505—C506—C510—C509 | −180.0 (8) |
C115—C114—C133—N132 | −1.8 (5) | C507—C506—C510—C509 | 0.0 (8) |
C113—C114—C133—N132 | 177.6 (5) | C505—C506—C510—C515 | 0.0 (11) |
N132—C133—N134—C135 | 2.6 (5) | C507—C506—C510—C515 | 180.0 (6) |
C114—C133—N134—C135 | −176.0 (3) | C503—C504—C512—C513 | −138 (14) |
C133—N134—C135—N136 | −6.3 (5) | C505—C504—C512—C513 | 42 (14) |
C133—N134—C135—C124 | 170.9 (3) | C503—C504—C512—C514 | −28 (14) |
C125—C124—C135—N136 | 6.9 (6) | C505—C504—C512—C514 | 152 (14) |
C123—C124—C135—N136 | −176.3 (4) | C607—C601—C602—C603 | 15 (8) |
C125—C124—C135—N134 | −170.6 (4) | C611—C601—C602—C603 | −174 (5) |
C123—C124—C135—N134 | 6.2 (6) | C601—C602—C603—C604 | −14 (8) |
N134—C135—N136—C131 | 4.3 (6) | C602—C603—C604—C605 | 8 (6) |
C124—C135—N136—C131 | −172.9 (3) | C602—C603—C604—C612 | −171 (4) |
N132—C131—N136—C135 | 1.7 (5) | C603—C604—C605—C606 | 4 (5) |
C104—C131—N136—C135 | −178.5 (3) | C612—C604—C605—C606 | −178 (3) |
C146—N141—C142—C143 | −2.0 (6) | C604—C605—C606—C610 | 176 (3) |
Zn2—N141—C142—C143 | 172.7 (3) | C604—C605—C606—C607 | −12 (5) |
N141—C142—C143—C144 | 2.0 (6) | C611—C601—C607—C608 | 5 (9) |
C142—C143—C144—C145 | −0.6 (6) | C602—C601—C607—C608 | 176 (6) |
C142—C143—C144—C171 | −178.6 (3) | C611—C601—C607—C606 | 175 (4) |
C143—C144—C145—C146 | −0.8 (7) | C602—C601—C607—C606 | −14 (7) |
C171—C144—C145—C146 | 177.2 (4) | C605—C606—C607—C608 | −173 (4) |
C142—N141—C146—C145 | 0.5 (8) | C610—C606—C607—C608 | 0 (5) |
Zn2—N141—C146—C145 | −174.4 (4) | C605—C606—C607—C601 | 14 (6) |
C144—C145—C146—N141 | 0.9 (9) | C610—C606—C607—C601 | −172 (4) |
C156—N151—C152—C153 | 0.0 (7) | C601—C607—C608—C609 | 171 (5) |
Zn3B—N151—C152—C153 | 179.7 (5) | C606—C607—C608—C609 | −1 (6) |
Zn3A—N151—C152—C153 | 174.6 (4) | C607—C608—C609—C610 | 2 (7) |
N151—C152—C153—C154 | −0.2 (7) | C608—C609—C610—C606 | −2 (5) |
C152—C153—C154—C155 | −0.3 (6) | C608—C609—C610—C615 | −180 (5) |
C152—C153—C154—C173 | 179.7 (4) | C605—C606—C610—C609 | 175 (3) |
C153—C154—C155—C156 | 1.1 (6) | C607—C606—C610—C609 | 1 (4) |
C173—C154—C155—C156 | −178.9 (4) | C605—C606—C610—C615 | −7 (4) |
C152—N151—C156—C155 | 0.9 (7) | C607—C606—C610—C615 | 179 (3) |
Zn3B—N151—C156—C155 | −178.8 (4) | C603—C604—C612—C613 | −4 (4) |
Zn3A—N151—C156—C155 | −173.4 (4) | C605—C604—C612—C613 | 177 (3) |
C154—C155—C156—N151 | −1.5 (7) | C603—C604—C612—C614 | −112 (3) |
C166—N161—C162—C163 | −1.1 (8) | C605—C604—C612—C614 | 69 (3) |
Zn1iv—N161—C162—C163 | 176.8 (3) | C707—C701—C702—C703 | 11 (13) |
N161—C162—C163—C164 | 0.5 (6) | C711—C701—C702—C703 | −169 (8) |
C162—C163—C164—C165 | −0.5 (7) | C701—C702—C703—C704 | −9 (13) |
C162—C163—C164—C175 | −177.7 (4) | C702—C703—C704—C705 | −1 (11) |
C163—C164—C165—C166 | 1.1 (11) | C702—C703—C704—C712 | 178 (7) |
C175—C164—C165—C166 | 178.4 (7) | C703—C704—C705—C706 | 3 (9) |
C162—N161—C166—C165 | 1.9 (12) | C712—C704—C705—C706 | −176 (5) |
Zn1iv—N161—C166—C165 | −176.2 (7) | C704—C705—C706—C710 | 177 (5) |
C164—C165—C166—N161 | −1.9 (14) | C704—C705—C706—C707 | 5 (9) |
C143—C144—C171—N172 | −172.1 (3) | C711—C701—C707—C708 | −7 (14) |
C145—C144—C171—N172 | 9.9 (5) | C702—C701—C707—C708 | 172 (10) |
C143—C144—C171—N176 | 7.0 (5) | C711—C701—C707—C706 | 180 (6) |
C145—C144—C171—N176 | −171.0 (4) | C702—C701—C707—C706 | −1 (12) |
N176—C171—N172—C173 | −2.7 (5) | C705—C706—C707—C708 | 177 (7) |
C144—C171—N172—C173 | 176.3 (3) | C710—C706—C707—C708 | 4 (8) |
C171—N172—C173—N174 | −0.6 (5) | C705—C706—C707—C701 | −8 (9) |
C171—N172—C173—C154 | 179.4 (3) | C710—C706—C707—C701 | 179 (6) |
C155—C154—C173—N172 | −15.6 (5) | C701—C707—C708—C709 | 179 (7) |
C153—C154—C173—N172 | 164.4 (4) | C706—C707—C708—C709 | −6 (10) |
C155—C154—C173—N174 | 164.4 (4) | C707—C708—C709—C710 | 8 (12) |
C153—C154—C173—N174 | −15.7 (5) | C708—C709—C710—C706 | −5 (8) |
N172—C173—N174—C175 | 1.9 (5) | C708—C709—C710—C715 | −157 (8) |
C154—C173—N174—C175 | −178.1 (3) | C705—C706—C710—C709 | −173 (5) |
C173—N174—C175—N176 | −0.1 (5) | C707—C706—C710—C709 | 1 (6) |
C173—N174—C175—C164 | −178.8 (3) | C705—C706—C710—C715 | −17 (8) |
C163—C164—C175—N174 | −164.3 (4) | C707—C706—C710—C715 | 156 (5) |
C165—C164—C175—N174 | 18.5 (7) | C703—C704—C712—C713 | −97 (5) |
C163—C164—C175—N176 | 16.8 (5) | C705—C704—C712—C713 | 82 (5) |
C165—C164—C175—N176 | −160.4 (5) | C703—C704—C712—C714 | 153 (5) |
N174—C175—N176—C171 | −2.7 (5) | C705—C704—C712—C714 | −28 (5) |
C164—C175—N176—C171 | 176.1 (3) | C95A—C90A—C91A—C92A | 54.5 (14) |
N172—C171—N176—C175 | 4.2 (5) | C90A—C91A—C92A—C93A | −56.6 (12) |
C144—C171—N176—C175 | −174.8 (3) | C91A—C92A—C93A—C94A | 58.5 (13) |
C407—C401—C402—C403 | −2.9 (11) | C92A—C93A—C94A—C95A | −59.8 (14) |
C411—C401—C402—C403 | 177.3 (7) | C93A—C94A—C95A—C90A | 58.0 (15) |
C401—C402—C403—C404 | −2.2 (12) | C91A—C90A—C95A—C94A | −55.8 (16) |
C402—C403—C404—C405 | −0.3 (11) | C95B—C90B—C91B—C92B | −43 (2) |
C402—C403—C404—C412 | −177.9 (6) | C90B—C91B—C92B—C93B | −30 (3) |
C403—C404—C405—C406 | 5.9 (11) | C91B—C92B—C93B—C94B | 68 (3) |
C412—C404—C405—C406 | −176.3 (7) | C92B—C93B—C94B—C95B | −12 (3) |
C404—C405—C406—C410 | 175.3 (7) | C93B—C94B—C95B—C90B | −64 (2) |
C404—C405—C406—C407 | −5.1 (12) | C91B—C90B—C95B—C94B | 103 (2) |
C402—C401—C407—C408 | −176.2 (7) | C92Dv—C90D—C91D—C92D | −64 (3) |
C411—C401—C407—C408 | 3.6 (10) | C90D—C91D—C92D—C90Dv | 60 (3) |
Symmetry codes: (i) x+1/2, −y+1/2, z+1/2; (ii) x, −y+1, z−1/2; (iii) x, −y+1, z+1/2; (iv) x−1/2, −y+1/2, z−1/2; (v) −x+3/2, −y+3/2, −z+1. |
D—H···A | D—H | H···A | D···A | D—H···A |
C102—H102···I22Avi | 0.95 | 3.11 | 3.838 (5) | 135 |
C102—H102···I22Bvi | 0.95 | 3.09 | 3.793 (4) | 132 |
C105—H105···I32Avii | 0.95 | 3.26 | 3.919 (4) | 128 |
C105—H105···I32Bvii | 0.95 | 3.31 | 3.893 (5) | 121 |
C106—H106···I12A | 0.95 | 3.16 | 3.776 (5) | 124 |
C106—H106···I12B | 0.95 | 3.09 | 3.745 (4) | 127 |
C112—H112···I12Bvi | 0.95 | 3.31 | 3.739 (6) | 110 |
C113—H113···I12Bvi | 0.95 | 3.28 | 3.720 (5) | 110 |
C116—H116···I31Avii | 0.95 | 3.17 | 3.844 (4) | 129 |
C116—H116···I31Bvii | 0.95 | 3.07 | 3.706 (5) | 126 |
C122—H122···I31Aiii | 0.95 | 3.09 | 3.731 (5) | 126 |
C122—H122···I31Biii | 0.95 | 3.18 | 3.768 (6) | 122 |
C126—H126···I32Biii | 0.95 | 3.25 | 3.881 (5) | 126 |
C142—H142···I21A | 0.95 | 3.28 | 3.879 (6) | 123 |
C142—H142···I21B | 0.95 | 3.19 | 3.838 (5) | 127 |
C146—H146···I22A | 0.95 | 3.13 | 3.751 (6) | 124 |
C146—H146···I22B | 0.95 | 3.23 | 3.821 (5) | 122 |
C156—H156···I32A | 0.95 | 3.17 | 3.805 (5) | 126 |
C156—H156···I32B | 0.95 | 3.13 | 3.807 (5) | 130 |
C162—H162···I11Aiv | 0.95 | 3.20 | 3.846 (7) | 127 |
C166—H166···I12Aiv | 0.95 | 3.28 | 3.792 (7) | 116 |
C166—H166···I12Biv | 0.95 | 3.27 | 3.837 (6) | 120 |
Symmetry codes: (iii) x, −y+1, z+1/2; (iv) x−1/2, −y+1/2, z−1/2; (vi) −x+3/2, y+1/2, −z+3/2; (vii) x, −y, z+1/2. |
C285H317I24N48O15Zn12 | F(000) = 8230 |
Mr = 8484.89 | Dx = 1.715 Mg m−3 |
Monoclinic, P21 | Cu Kα radiation, λ = 1.54184 Å |
a = 32.8072 (2) Å | Cell parameters from 115687 reflections |
b = 14.9123 (1) Å | θ = 3.8–76.4° |
c = 34.9062 (2) Å | µ = 19.12 mm−1 |
β = 105.822 (1)° | T = 100 K |
V = 16430.19 (19) Å3 | Block, colorless |
Z = 2 | 0.16 × 0.10 × 0.06 mm |
SuperNova, Dual, Cu at zero, AtlasS2 diffractometer | 68541 independent reflections |
Radiation source: sealed X-ray tube, SuperNova (Cu) X-ray Source | 65911 reflections with I > 2σ(I) |
Mirror monochromator | Rint = 0.042 |
Detector resolution: 5.2332 pixels mm-1 | θmax = 76.6°, θmin = 3.4° |
ω scans | h = −40→41 |
Absorption correction: gaussian CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) Numerical absorption correction based on gaussian integration over a multifaceted crystal model Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. | k = −18→18 |
Tmin = 0.089, Tmax = 0.421 | l = −36→43 |
270797 measured reflections |
Refinement on F2 | Secondary atom site location: difference Fourier map |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.031 | H-atom parameters constrained |
wR(F2) = 0.078 | w = 1/[σ2(Fo2) + (0.0368P)2 + 27.4061P] where P = (Fo2 + 2Fc2)/3 |
S = 1.02 | (Δ/σ)max = 0.003 |
68541 reflections | Δρmax = 1.59 e Å−3 |
3582 parameters | Δρmin = −1.34 e Å−3 |
589 restraints | Absolute structure: Flack x determined using 29386 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). |
Primary atom site location: iterative | Absolute structure parameter: −0.0071 (11) |
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) | |
N1 | 0.93839 (17) | 0.3363 (4) | 0.11394 (16) | 0.0183 (10) | |
I1 | 0.95545 (2) | 0.40680 (3) | 0.01740 (2) | 0.02644 (9) | |
Zn1 | 0.98081 (3) | 0.31435 (6) | 0.08095 (3) | 0.01839 (16) | |
C2 | 0.9252 (2) | 0.4201 (5) | 0.1187 (2) | 0.0220 (13) | |
H2 | 0.9362 | 0.4686 | 0.1070 | 0.026* | |
I2 | 1.05563 (2) | 0.32989 (3) | 0.12625 (2) | 0.02849 (9) | |
Zn2 | 0.67121 (3) | 0.79335 (6) | 0.15206 (3) | 0.02408 (19) | |
C3 | 0.8962 (2) | 0.4381 (5) | 0.1399 (2) | 0.0211 (12) | |
H3 | 0.8874 | 0.4979 | 0.1425 | 0.025* | |
I3 | 0.70751 (2) | 0.90029 (4) | 0.11492 (2) | 0.04349 (13) | |
Zn3 | 0.81949 (2) | 0.05258 (6) | 0.36222 (2) | 0.01588 (15) | |
C4 | 0.88019 (19) | 0.3673 (4) | 0.15738 (18) | 0.0167 (11) | |
I4 | 0.64077 (2) | 0.82307 (4) | 0.21031 (2) | 0.04038 (13) | |
Zn4 | 0.98981 (3) | 0.77396 (6) | 0.58766 (3) | 0.01888 (16) | |
C5 | 0.8943 (2) | 0.2805 (5) | 0.1527 (2) | 0.0266 (14) | |
H5 | 0.8842 | 0.2305 | 0.1643 | 0.032* | |
I5 | 0.75273 (2) | 0.04586 (4) | 0.38468 (2) | 0.02870 (9) | |
Zn5 | 1.17471 (2) | 0.03392 (6) | 0.65542 (2) | 0.01557 (15) | |
C6 | 0.9232 (2) | 0.2693 (5) | 0.1307 (2) | 0.0246 (14) | |
H6 | 0.9327 | 0.2103 | 0.1275 | 0.030* | |
I6 | 0.85712 (2) | −0.08676 (3) | 0.34560 (2) | 0.02499 (9) | |
Zn6 | 0.67739 (2) | 1.26647 (6) | 0.62028 (3) | 0.01820 (16) | |
N7 | 0.71237 (17) | 0.6839 (4) | 0.16686 (18) | 0.0206 (11) | |
I7 | 1.05991 (2) | 0.80375 (4) | 0.63906 (2) | 0.03374 (11) | |
Zn7 | 0.30762 (3) | 1.23771 (6) | 0.36796 (2) | 0.01898 (16) | |
C8 | 0.7325 (2) | 0.6566 (5) | 0.1406 (2) | 0.0236 (13) | |
H8 | 0.7283 | 0.6887 | 0.1164 | 0.028* | |
I8 | 0.96416 (2) | 0.87720 (3) | 0.52737 (2) | 0.02618 (9) | |
Zn8 | 0.48092 (3) | 0.50521 (6) | 0.58652 (3) | 0.01880 (16) | |
C9 | 0.7593 (2) | 0.5830 (5) | 0.1475 (2) | 0.0219 (13) | |
H9 | 0.7734 | 0.5650 | 0.1283 | 0.026* | |
I9 | 1.13893 (2) | 0.01101 (3) | 0.71087 (2) | 0.02183 (8) | |
Zn9 | 0.30628 (3) | 0.76691 (6) | 0.86862 (2) | 0.01876 (17) | |
C10 | 0.76524 (18) | 0.5363 (4) | 0.18288 (18) | 0.0169 (12) | |
I10 | 1.21147 (2) | −0.08452 (3) | 0.62446 (2) | 0.02774 (9) | |
Zn10 | 0.17500 (2) | 0.55409 (6) | 0.11952 (2) | 0.01683 (16) | |
C11 | 0.7441 (2) | 0.5646 (4) | 0.21033 (19) | 0.0198 (12) | |
H11 | 0.7475 | 0.5337 | 0.2348 | 0.024* | |
I11 | 0.69150 (2) | 1.32497 (3) | 0.55607 (2) | 0.03257 (10) | |
Zn11 | 0.49022 (3) | 1.04434 (7) | 0.08388 (3) | 0.0278 (2) | |
C12 | 0.71791 (19) | 0.6389 (5) | 0.20107 (19) | 0.0193 (12) | |
H12 | 0.7034 | 0.6586 | 0.2197 | 0.023* | |
I12 | 0.67484 (2) | 1.37322 (3) | 0.67500 (2) | 0.03312 (11) | |
Zn12 | −0.19985 (3) | 0.58765 (6) | −0.12899 (2) | 0.01772 (16) | |
N13 | 0.81339 (17) | 0.1401 (4) | 0.31472 (15) | 0.0177 (10) | |
I13 | 0.23792 (2) | 1.22831 (3) | 0.38531 (2) | 0.02769 (9) | |
C14 | 0.8409 (2) | 0.1332 (5) | 0.2930 (2) | 0.0296 (16) | |
H14 | 0.8612 | 0.0863 | 0.2990 | 0.036* | |
I14 | 0.34130 (2) | 1.38464 (3) | 0.35487 (2) | 0.03072 (10) | |
C15 | 0.8413 (2) | 0.1908 (6) | 0.2624 (2) | 0.0311 (16) | |
H15 | 0.8607 | 0.1823 | 0.2469 | 0.037* | |
I15 | 0.45232 (2) | 0.39826 (3) | 0.52803 (2) | 0.02811 (9) | |
C16 | 0.81263 (18) | 0.2619 (4) | 0.25465 (17) | 0.0153 (11) | |
I16 | 0.55352 (2) | 0.47646 (3) | 0.63474 (2) | 0.03072 (10) | |
C17 | 0.7838 (2) | 0.2694 (5) | 0.27693 (19) | 0.0203 (12) | |
H17 | 0.7635 | 0.3164 | 0.2719 | 0.024* | |
I17 | 0.34016 (2) | 0.91321 (3) | 0.85442 (2) | 0.03071 (10) | |
C18 | 0.7850 (2) | 0.2067 (4) | 0.30686 (18) | 0.0190 (12) | |
H18 | 0.7651 | 0.2115 | 0.3221 | 0.023* | |
I18 | 0.23744 (2) | 0.75298 (4) | 0.88776 (2) | 0.03206 (11) | |
C19 | 0.84796 (19) | 0.3799 (4) | 0.17944 (18) | 0.0164 (11) | |
I19 | 0.18092 (2) | 0.51669 (4) | 0.04942 (2) | 0.03452 (11) | |
N20 | 0.82367 (16) | 0.4535 (4) | 0.17169 (15) | 0.0169 (10) | |
I20 | 0.17772 (2) | 0.43566 (4) | 0.17080 (2) | 0.03725 (12) | |
C21 | 0.79305 (19) | 0.4561 (4) | 0.19023 (17) | 0.0154 (11) | |
I21 | 0.46468 (2) | 0.95003 (4) | 0.02095 (2) | 0.03727 (11) | |
N22 | 0.78612 (15) | 0.3947 (4) | 0.21582 (14) | 0.0146 (9) | |
I22 | 0.56253 (2) | 1.02592 (4) | 0.13325 (2) | 0.04490 (14) | |
C23 | 0.81475 (18) | 0.3272 (4) | 0.22331 (17) | 0.0155 (11) | |
I23 | −0.27062 (2) | 0.61250 (4) | −0.11501 (2) | 0.02928 (10) | |
N24 | 0.84553 (16) | 0.3165 (4) | 0.20570 (15) | 0.0168 (10) | |
I24 | −0.17174 (2) | 0.43390 (3) | −0.14144 (2) | 0.02647 (9) | |
N25 | 0.86300 (16) | 0.1172 (4) | 0.40811 (15) | 0.0173 (10) | |
C26 | 0.8928 (2) | 0.0693 (4) | 0.4340 (2) | 0.0223 (13) | |
H26 | 0.8943 | 0.0065 | 0.4300 | 0.027* | |
C27 | 0.9214 (2) | 0.1085 (5) | 0.4661 (2) | 0.0230 (14) | |
H27 | 0.9424 | 0.0732 | 0.4838 | 0.028* | |
C28 | 0.91902 (18) | 0.1993 (4) | 0.47215 (17) | 0.0144 (11) | |
C29 | 0.8882 (2) | 0.2494 (4) | 0.4463 (2) | 0.0203 (13) | |
H29 | 0.8857 | 0.3120 | 0.4501 | 0.024* | |
C30 | 0.8608 (2) | 0.2049 (5) | 0.41423 (19) | 0.0211 (13) | |
H30 | 0.8396 | 0.2387 | 0.3960 | 0.025* | |
N31 | 0.98344 (17) | 0.6402 (4) | 0.57246 (16) | 0.0172 (10) | |
C32 | 0.9548 (2) | 0.6099 (5) | 0.53987 (19) | 0.0201 (12) | |
H32 | 0.9364 | 0.6515 | 0.5230 | 0.024* | |
C33 | 0.9513 (2) | 0.5198 (5) | 0.53000 (19) | 0.0192 (12) | |
H33 | 0.9306 | 0.5004 | 0.5068 | 0.023* | |
C34 | 0.97814 (18) | 0.4576 (4) | 0.55414 (18) | 0.0151 (11) | |
C35 | 1.0072 (2) | 0.4903 (5) | 0.58848 (19) | 0.0219 (13) | |
H35 | 1.0258 | 0.4503 | 0.6062 | 0.026* | |
C36 | 1.0087 (2) | 0.5807 (5) | 0.5963 (2) | 0.0215 (13) | |
H36 | 1.0285 | 0.6020 | 0.6197 | 0.026* | |
N37 | 1.12608 (16) | 0.0929 (4) | 0.61238 (15) | 0.0162 (10) | |
C38 | 1.0901 (2) | 0.0466 (4) | 0.59592 (19) | 0.0202 (12) | |
H38 | 1.0902 | −0.0167 | 0.5991 | 0.024* | |
C39 | 1.05310 (19) | 0.0880 (4) | 0.57467 (18) | 0.0179 (12) | |
H39 | 1.0286 | 0.0537 | 0.5626 | 0.021* | |
C40 | 1.05262 (19) | 0.1804 (4) | 0.57142 (17) | 0.0157 (11) | |
C41 | 1.0898 (2) | 0.2279 (5) | 0.58713 (19) | 0.0205 (12) | |
H41 | 1.0906 | 0.2912 | 0.5841 | 0.025* | |
C42 | 1.1255 (2) | 0.1814 (5) | 0.60718 (19) | 0.0199 (12) | |
H42 | 1.1510 | 0.2140 | 0.6178 | 0.024* | |
C43 | 0.95138 (18) | 0.2426 (4) | 0.50549 (17) | 0.0142 (11) | |
N44 | 0.94628 (15) | 0.3285 (4) | 0.51455 (15) | 0.0144 (9) | |
C45 | 0.97788 (19) | 0.3616 (4) | 0.54382 (17) | 0.0143 (11) | |
N46 | 1.01195 (16) | 0.3156 (4) | 0.56396 (15) | 0.0154 (10) | |
C47 | 1.01346 (18) | 0.2309 (4) | 0.55183 (17) | 0.0145 (11) | |
N48 | 0.98436 (17) | 0.1907 (4) | 0.52327 (15) | 0.0158 (10) | |
N49 | 0.94376 (17) | 0.7918 (4) | 0.61736 (17) | 0.0208 (11) | |
C50 | 0.9304 (3) | 0.8761 (5) | 0.6201 (2) | 0.0281 (15) | |
H50 | 0.9420 | 0.9232 | 0.6080 | 0.034* | |
C51 | 0.9008 (2) | 0.8965 (5) | 0.6398 (2) | 0.0265 (14) | |
H51 | 0.8917 | 0.9567 | 0.6410 | 0.032* | |
C52 | 0.88412 (19) | 0.8289 (5) | 0.65802 (18) | 0.0186 (12) | |
C53 | 0.8975 (2) | 0.7413 (5) | 0.6548 (2) | 0.0266 (14) | |
H53 | 0.8866 | 0.6930 | 0.6667 | 0.032* | |
C54 | 0.9270 (2) | 0.7262 (5) | 0.6340 (2) | 0.0255 (14) | |
H54 | 0.9357 | 0.6663 | 0.6313 | 0.031* | |
N55 | 0.71937 (16) | 1.1641 (3) | 0.64294 (16) | 0.0161 (10) | |
C56 | 0.74231 (19) | 1.1271 (5) | 0.62091 (19) | 0.0200 (12) | |
H56 | 0.7404 | 1.1516 | 0.5954 | 0.024* | |
C57 | 0.76841 (18) | 1.0553 (5) | 0.63363 (19) | 0.0196 (12) | |
H57 | 0.7846 | 1.0310 | 0.6173 | 0.023* | |
C58 | 0.77086 (18) | 1.0184 (4) | 0.67085 (18) | 0.0154 (11) | |
C59 | 0.74732 (19) | 1.0569 (5) | 0.69430 (19) | 0.0191 (12) | |
H59 | 0.7484 | 1.0331 | 0.7198 | 0.023* | |
C60 | 0.72242 (19) | 1.1301 (5) | 0.67962 (19) | 0.0189 (12) | |
H60 | 0.7069 | 1.1578 | 0.6957 | 0.023* | |
N61 | 0.80328 (18) | 0.6620 (4) | 0.82188 (15) | 0.0192 (11) | |
C62 | 0.8391 (2) | 0.6602 (5) | 0.8110 (2) | 0.0260 (15) | |
H62 | 0.8619 | 0.6246 | 0.8260 | 0.031* | |
C63 | 0.8444 (2) | 0.7083 (5) | 0.7788 (2) | 0.0237 (14) | |
H63 | 0.8704 | 0.7055 | 0.7718 | 0.028* | |
C64 | 0.81117 (19) | 0.7608 (4) | 0.75678 (17) | 0.0157 (11) | |
C65 | 0.77370 (19) | 0.7615 (4) | 0.76817 (18) | 0.0182 (12) | |
H65 | 0.7502 | 0.7961 | 0.7537 | 0.022* | |
C66 | 0.7710 (2) | 0.7116 (4) | 0.80066 (18) | 0.0176 (12) | |
H66 | 0.7453 | 0.7125 | 0.8082 | 0.021* | |
C67 | 0.85183 (19) | 0.8503 (4) | 0.67892 (18) | 0.0163 (11) | |
N68 | 0.82897 (16) | 0.9242 (4) | 0.66706 (15) | 0.0166 (10) | |
C69 | 0.79824 (18) | 0.9388 (4) | 0.68476 (17) | 0.0136 (11) | |
N70 | 0.79043 (16) | 0.8875 (4) | 0.71334 (15) | 0.0165 (10) | |
C71 | 0.81679 (18) | 0.8170 (4) | 0.72405 (17) | 0.0163 (11) | |
N72 | 0.84770 (17) | 0.7957 (4) | 0.70788 (15) | 0.0179 (10) | |
N73 | 0.62143 (16) | 1.1953 (4) | 0.60109 (17) | 0.0180 (10) | |
C74 | 0.5838 (2) | 1.2374 (4) | 0.5893 (2) | 0.0213 (13) | |
H74 | 0.5827 | 1.3003 | 0.5932 | 0.026* | |
C75 | 0.54666 (19) | 1.1921 (5) | 0.5717 (2) | 0.0210 (13) | |
H75 | 0.5206 | 1.2235 | 0.5630 | 0.025* | |
C76 | 0.54829 (19) | 1.0993 (5) | 0.56698 (18) | 0.0180 (12) | |
C77 | 0.5869 (2) | 1.0556 (5) | 0.5795 (2) | 0.0242 (14) | |
H77 | 0.5888 | 0.9925 | 0.5766 | 0.029* | |
C78 | 0.6225 (2) | 1.1061 (5) | 0.5963 (2) | 0.0246 (14) | |
H78 | 0.6490 | 1.0763 | 0.6048 | 0.030* | |
N79 | 0.35288 (16) | 1.1690 (4) | 0.41098 (16) | 0.0182 (10) | |
C80 | 0.3810 (2) | 1.2153 (5) | 0.4392 (2) | 0.0248 (14) | |
H80 | 0.3797 | 1.2790 | 0.4388 | 0.030* | |
C81 | 0.4120 (2) | 1.1737 (5) | 0.4688 (2) | 0.0252 (14) | |
H81 | 0.4316 | 1.2081 | 0.4883 | 0.030* | |
C82 | 0.41379 (19) | 1.0801 (4) | 0.46966 (19) | 0.0170 (12) | |
C83 | 0.38431 (19) | 1.0319 (4) | 0.44125 (19) | 0.0184 (12) | |
H83 | 0.3845 | 0.9682 | 0.4415 | 0.022* | |
C84 | 0.3542 (2) | 1.0793 (5) | 0.41215 (19) | 0.0213 (13) | |
H84 | 0.3340 | 1.0466 | 0.3925 | 0.026* | |
N85 | 0.47832 (17) | 0.6360 (4) | 0.56625 (18) | 0.0198 (11) | |
C86 | 0.5090 (2) | 0.6923 (5) | 0.5849 (3) | 0.0347 (18) | |
H86 | 0.5315 | 0.6697 | 0.6060 | 0.042* | |
C87 | 0.5095 (2) | 0.7816 (5) | 0.5750 (3) | 0.0338 (18) | |
H87 | 0.5323 | 0.8190 | 0.5887 | 0.041* | |
C88 | 0.47660 (19) | 0.8164 (4) | 0.5450 (2) | 0.0192 (12) | |
C89 | 0.4450 (2) | 0.7580 (5) | 0.5249 (2) | 0.0222 (13) | |
H89 | 0.4223 | 0.7789 | 0.5036 | 0.027* | |
C90 | 0.4470 (2) | 0.6687 (5) | 0.5364 (2) | 0.0229 (13) | |
C91 | 0.51015 (18) | 1.0466 (4) | 0.54699 (19) | 0.0174 (12) | |
N92 | 0.47936 (16) | 1.0886 (4) | 0.51998 (16) | 0.0171 (10) | |
C93 | 0.44746 (18) | 1.0349 (4) | 0.50071 (18) | 0.0173 (12) | |
N94 | 0.44434 (16) | 0.9471 (4) | 0.50647 (17) | 0.0182 (10) | |
C95 | 0.47653 (18) | 0.9130 (5) | 0.53514 (18) | 0.0177 (11) | |
N96 | 0.50992 (16) | 0.9600 (4) | 0.55639 (17) | 0.0184 (10) | |
N97 | 0.43815 (15) | 0.4973 (4) | 0.61987 (16) | 0.0169 (10) | |
C98 | 0.42755 (19) | 0.4146 (5) | 0.6289 (2) | 0.0213 (12) | |
H98 | 0.4406 | 0.3642 | 0.6205 | 0.026* | |
C99 | 0.3981 (2) | 0.4010 (4) | 0.65012 (19) | 0.0201 (12) | |
H99 | 0.3911 | 0.3418 | 0.6561 | 0.024* | |
C100 | 0.37901 (18) | 0.4738 (4) | 0.66263 (18) | 0.0168 (11) | |
C101 | 0.3912 (2) | 0.5587 (5) | 0.6541 (2) | 0.0240 (13) | |
H101 | 0.3795 | 0.6102 | 0.6631 | 0.029* | |
C102 | 0.4203 (2) | 0.5680 (5) | 0.6327 (2) | 0.0235 (13) | |
H102 | 0.4281 | 0.6266 | 0.6267 | 0.028* | |
N103 | 0.30437 (17) | 0.6839 (4) | 0.82065 (16) | 0.0211 (11) | |
C104 | 0.2744 (2) | 0.6220 (5) | 0.8072 (2) | 0.0227 (13) | |
H104 | 0.2522 | 0.6170 | 0.8198 | 0.027* | |
C105 | 0.2741 (2) | 0.5650 (5) | 0.7760 (2) | 0.0218 (13) | |
H105 | 0.2521 | 0.5220 | 0.7672 | 0.026* | |
C106 | 0.3065 (2) | 0.5719 (4) | 0.75768 (19) | 0.0192 (12) | |
C107 | 0.3372 (3) | 0.6372 (7) | 0.7713 (3) | 0.047 (3) | |
H107 | 0.3594 | 0.6447 | 0.7589 | 0.056* | |
C108 | 0.3352 (3) | 0.6907 (7) | 0.8026 (3) | 0.046 (2) | |
H108 | 0.3567 | 0.7343 | 0.8119 | 0.055* | |
N109 | 0.21590 (15) | 0.1423 (4) | 0.67015 (15) | 0.0148 (10) | |
C110 | 0.21470 (19) | 0.1974 (5) | 0.70042 (18) | 0.0180 (12) | |
H110 | 0.1966 | 0.1828 | 0.7167 | 0.022* | |
C111 | 0.2391 (2) | 0.2751 (5) | 0.70866 (18) | 0.0187 (12) | |
H111 | 0.2376 | 0.3128 | 0.7302 | 0.022* | |
C112 | 0.26574 (18) | 0.2972 (4) | 0.68518 (17) | 0.0146 (11) | |
C113 | 0.2667 (2) | 0.2397 (5) | 0.6538 (2) | 0.0236 (13) | |
H113 | 0.2844 | 0.2527 | 0.6371 | 0.028* | |
C114 | 0.2416 (2) | 0.1634 (5) | 0.6475 (2) | 0.0229 (13) | |
H114 | 0.2426 | 0.1246 | 0.6262 | 0.027* | |
C115 | 0.34608 (18) | 0.4606 (4) | 0.68381 (17) | 0.0159 (11) | |
N116 | 0.34123 (16) | 0.5236 (4) | 0.70886 (15) | 0.0185 (10) | |
C117 | 0.31019 (19) | 0.5091 (4) | 0.72564 (18) | 0.0167 (11) | |
N118 | 0.28311 (16) | 0.4396 (4) | 0.71783 (15) | 0.0172 (10) | |
C119 | 0.29204 (18) | 0.3794 (4) | 0.69315 (17) | 0.0147 (11) | |
N120 | 0.32383 (16) | 0.3839 (4) | 0.67598 (15) | 0.0158 (10) | |
N121 | 0.35251 (17) | 0.7061 (4) | 0.91323 (16) | 0.0202 (11) | |
C122 | 0.3820 (3) | 0.7545 (5) | 0.9394 (3) | 0.0351 (19) | |
H122 | 0.3819 | 0.8178 | 0.9365 | 0.042* | |
C123 | 0.4123 (3) | 0.7156 (5) | 0.9703 (3) | 0.037 (2) | |
H123 | 0.4332 | 0.7514 | 0.9879 | 0.044* | |
C124 | 0.41171 (19) | 0.6235 (5) | 0.9752 (2) | 0.0206 (13) | |
C125 | 0.3813 (2) | 0.5734 (5) | 0.9490 (2) | 0.0253 (14) | |
H125 | 0.3801 | 0.5101 | 0.9518 | 0.030* | |
C126 | 0.3523 (2) | 0.6182 (5) | 0.9183 (2) | 0.0261 (14) | |
H126 | 0.3313 | 0.5838 | 0.9000 | 0.031* | |
N127 | 0.4818 (2) | 0.1795 (4) | 1.0694 (2) | 0.0271 (13) | |
C128 | 0.4499 (3) | 0.2120 (7) | 1.0411 (4) | 0.052 (3) | |
H128 | 0.4295 | 0.1712 | 1.0261 | 0.063* | |
C129 | 0.4445 (3) | 0.3024 (6) | 1.0323 (3) | 0.047 (3) | |
H129 | 0.4208 | 0.3228 | 1.0119 | 0.056* | |
C130 | 0.4738 (2) | 0.3616 (5) | 1.0532 (2) | 0.0235 (13) | |
C131 | 0.5075 (4) | 0.3285 (6) | 1.0812 (4) | 0.068 (4) | |
H131 | 0.5290 | 0.3678 | 1.0956 | 0.082* | |
C132 | 0.5105 (4) | 0.2376 (7) | 1.0886 (4) | 0.060 (3) | |
H132 | 0.5343 | 0.2158 | 1.1085 | 0.072* | |
N133 | 0.61944 (18) | 0.7326 (4) | 1.11306 (18) | 0.0245 (12) | |
C134 | 0.6175 (3) | 0.6434 (5) | 1.1135 (3) | 0.049 (3) | |
H134 | 0.6421 | 0.6106 | 1.1269 | 0.059* | |
C135 | 0.5808 (3) | 0.5969 (6) | 1.0951 (3) | 0.050 (3) | |
H135 | 0.5804 | 0.5332 | 1.0960 | 0.060* | |
C136 | 0.5452 (2) | 0.6431 (5) | 1.0755 (2) | 0.0248 (14) | |
C137 | 0.5477 (2) | 0.7358 (5) | 1.0741 (2) | 0.0288 (16) | |
H137 | 0.5238 | 0.7702 | 1.0603 | 0.035* | |
C138 | 0.5857 (2) | 0.7774 (5) | 1.0932 (2) | 0.0291 (16) | |
H138 | 0.5874 | 0.8409 | 1.0918 | 0.035* | |
C139 | 0.44469 (19) | 0.5810 (5) | 1.0080 (2) | 0.0200 (13) | |
N140 | 0.44052 (17) | 0.4932 (4) | 1.01520 (18) | 0.0223 (11) | |
C141 | 0.4724 (2) | 0.4606 (5) | 1.0449 (2) | 0.0212 (13) | |
N142 | 0.50489 (18) | 0.5076 (4) | 1.06661 (18) | 0.0240 (12) | |
C143 | 0.5064 (2) | 0.5923 (5) | 1.0556 (2) | 0.0227 (13) | |
N144 | 0.47707 (17) | 0.6334 (4) | 1.02644 (17) | 0.0211 (11) | |
N145 | 0.30868 (18) | 1.1582 (4) | 0.31965 (16) | 0.0198 (11) | |
C146 | 0.2756 (2) | 1.1103 (5) | 0.29828 (19) | 0.0185 (12) | |
H146 | 0.2496 | 1.1132 | 0.3052 | 0.022* | |
C147 | 0.2779 (2) | 1.0573 (4) | 0.26678 (19) | 0.0183 (12) | |
H147 | 0.2541 | 1.0232 | 0.2526 | 0.022* | |
C148 | 0.3153 (2) | 1.0542 (5) | 0.25591 (19) | 0.0210 (13) | |
C149 | 0.3497 (2) | 1.1046 (6) | 0.2774 (2) | 0.0282 (15) | |
H149 | 0.3757 | 1.1042 | 0.2705 | 0.034* | |
C150 | 0.3450 (2) | 1.1551 (6) | 0.3091 (2) | 0.0309 (16) | |
H150 | 0.3684 | 1.1891 | 0.3240 | 0.037* | |
N151 | 0.21811 (17) | 0.6536 (4) | 0.14350 (17) | 0.0193 (11) | |
C152 | 0.2219 (2) | 0.6882 (5) | 0.17970 (19) | 0.0213 (13) | |
H152 | 0.2056 | 0.6633 | 0.1958 | 0.026* | |
C153 | 0.2489 (2) | 0.7596 (5) | 0.19429 (19) | 0.0201 (12) | |
H153 | 0.2510 | 0.7832 | 0.2200 | 0.024* | |
C154 | 0.27282 (19) | 0.7958 (4) | 0.17110 (18) | 0.0174 (12) | |
C155 | 0.2700 (2) | 0.7577 (5) | 0.1343 (2) | 0.0248 (14) | |
H155 | 0.2868 | 0.7799 | 0.1181 | 0.030* | |
C156 | 0.2424 (2) | 0.6866 (5) | 0.1214 (2) | 0.0252 (14) | |
H156 | 0.2405 | 0.6605 | 0.0962 | 0.030* | |
N157 | 0.44498 (19) | 1.0221 (5) | 0.11398 (18) | 0.0267 (12) | |
C158 | 0.4372 (3) | 1.0803 (6) | 0.1399 (3) | 0.041 (2) | |
H158 | 0.4524 | 1.1352 | 0.1441 | 0.050* | |
C159 | 0.4077 (3) | 1.0644 (6) | 0.1613 (3) | 0.041 (2) | |
H159 | 0.4033 | 1.1071 | 0.1799 | 0.049* | |
C160 | 0.3851 (2) | 0.9852 (5) | 0.1547 (2) | 0.0226 (13) | |
C161 | 0.3936 (3) | 0.9239 (6) | 0.1280 (3) | 0.0355 (18) | |
H161 | 0.3792 | 0.8680 | 0.1234 | 0.043* | |
C162 | 0.4230 (3) | 0.9453 (6) | 0.1082 (3) | 0.0353 (17) | |
H162 | 0.4282 | 0.9035 | 0.0895 | 0.042* | |
C163 | 0.3203 (2) | 0.9960 (5) | 0.22307 (18) | 0.0193 (12) | |
N164 | 0.29330 (17) | 0.9270 (4) | 0.21278 (16) | 0.0200 (11) | |
C165 | 0.30024 (19) | 0.8759 (5) | 0.18379 (18) | 0.0184 (12) | |
N166 | 0.32924 (17) | 0.8911 (4) | 0.16445 (16) | 0.0206 (11) | |
C167 | 0.3536 (2) | 0.9633 (5) | 0.17675 (19) | 0.0211 (13) | |
N168 | 0.35106 (17) | 1.0164 (4) | 0.20640 (16) | 0.0215 (11) | |
N169 | 0.11789 (16) | 0.6231 (4) | 0.10637 (15) | 0.0163 (10) | |
C170 | 0.0815 (2) | 0.5792 (5) | 0.0919 (2) | 0.0201 (12) | |
H170 | 0.0815 | 0.5155 | 0.0934 | 0.024* | |
C171 | 0.04366 (19) | 0.6227 (4) | 0.0749 (2) | 0.0185 (12) | |
H171 | 0.0183 | 0.5895 | 0.0645 | 0.022* | |
C172 | 0.04332 (19) | 0.7155 (4) | 0.07335 (18) | 0.0164 (11) | |
C173 | 0.0809 (2) | 0.7616 (5) | 0.0895 (2) | 0.0223 (13) | |
H173 | 0.0814 | 0.8252 | 0.0899 | 0.027* | |
C174 | 0.1178 (2) | 0.7126 (5) | 0.1051 (2) | 0.0233 (14) | |
H174 | 0.1438 | 0.7438 | 0.1151 | 0.028* | |
N175 | −0.15193 (16) | 0.6494 (4) | −0.08678 (15) | 0.0168 (10) | |
C176 | −0.1182 (2) | 0.6030 (4) | −0.06511 (19) | 0.0210 (13) | |
H176 | −0.1163 | 0.5408 | −0.0702 | 0.025* | |
C177 | −0.0863 (2) | 0.6429 (5) | −0.0356 (2) | 0.0222 (13) | |
H177 | −0.0628 | 0.6087 | −0.0207 | 0.027* | |
C178 | −0.08917 (18) | 0.7336 (4) | −0.02809 (17) | 0.0143 (11) | |
C179 | −0.1236 (2) | 0.7826 (4) | −0.05091 (19) | 0.0188 (12) | |
H179 | −0.1260 | 0.8452 | −0.0469 | 0.023* | |
C180 | −0.1541 (2) | 0.7373 (5) | −0.07951 (19) | 0.0199 (12) | |
H180 | −0.1778 | 0.7701 | −0.0948 | 0.024* | |
N181 | −0.02741 (17) | 1.1775 (4) | 0.06756 (16) | 0.0176 (10) | |
C182 | −0.0042 (2) | 1.1194 (5) | 0.0935 (2) | 0.0289 (15) | |
H182 | 0.0136 | 1.1417 | 0.1179 | 0.035* | |
C183 | −0.0048 (2) | 1.0283 (5) | 0.0866 (2) | 0.0262 (15) | |
H183 | 0.0126 | 0.9890 | 0.1056 | 0.031* | |
C184 | −0.03146 (19) | 0.9948 (4) | 0.05127 (19) | 0.0171 (12) | |
C185 | −0.0568 (2) | 1.0548 (5) | 0.02518 (19) | 0.0186 (12) | |
H185 | −0.0762 | 1.0342 | 0.0014 | 0.022* | |
C186 | −0.0534 (2) | 1.1459 (4) | 0.0341 (2) | 0.0194 (12) | |
H186 | −0.0703 | 1.1870 | 0.0156 | 0.023* | |
C187 | 0.00500 (18) | 0.7669 (4) | 0.05298 (18) | 0.0157 (11) | |
N188 | −0.02369 (16) | 0.7259 (4) | 0.02357 (16) | 0.0164 (10) | |
C189 | −0.05629 (18) | 0.7774 (4) | 0.00437 (17) | 0.0144 (11) | |
N190 | −0.06105 (16) | 0.8640 (3) | 0.01201 (15) | 0.0147 (9) | |
C191 | −0.03042 (18) | 0.8979 (4) | 0.04208 (17) | 0.0148 (11) | |
N192 | 0.00261 (16) | 0.8519 (4) | 0.06430 (15) | 0.0160 (10) | |
C201 | 0.3717 (4) | −0.1946 (6) | 0.5773 (3) | 0.045 (2) | |
C202 | 0.3237 (4) | −0.1940 (6) | 0.5643 (3) | 0.045 (2) | |
H202 | 0.3136 | −0.2158 | 0.5362 | 0.054* | |
C203 | 0.3154 (3) | −0.0928 (5) | 0.5654 (2) | 0.0339 (16) | |
H203 | 0.3197 | −0.0748 | 0.5939 | 0.041* | |
C204 | 0.2742 (3) | −0.0530 (6) | 0.5413 (3) | 0.0402 (19) | |
H20A | 0.2502 | −0.0789 | 0.5496 | 0.048* | |
H20B | 0.2700 | −0.0654 | 0.5126 | 0.048* | |
C205 | 0.2772 (3) | 0.0489 (6) | 0.5492 (3) | 0.0350 (17) | |
H20C | 0.2780 | 0.0599 | 0.5773 | 0.042* | |
H20D | 0.2514 | 0.0779 | 0.5323 | 0.042* | |
C206 | 0.3165 (2) | 0.0930 (5) | 0.5407 (2) | 0.0281 (15) | |
C207 | 0.3174 (3) | 0.1888 (6) | 0.5539 (3) | 0.0381 (19) | |
H207 | 0.2927 | 0.2238 | 0.5435 | 0.046* | |
C208 | 0.3498 (3) | 0.2278 (6) | 0.5787 (3) | 0.046 (2) | |
H208 | 0.3480 | 0.2893 | 0.5851 | 0.055* | |
C209 | 0.3891 (3) | 0.1774 (5) | 0.5968 (3) | 0.0352 (17) | |
C210 | 0.3916 (3) | 0.0812 (5) | 0.5861 (2) | 0.0287 (15) | |
C211 | 0.3574 (2) | 0.0424 (5) | 0.5612 (2) | 0.0259 (14) | |
C212 | 0.3519 (3) | −0.0560 (5) | 0.5514 (2) | 0.0294 (15) | |
H212 | 0.3451 | −0.0633 | 0.5219 | 0.035* | |
C213 | 0.3052 (5) | −0.2529 (8) | 0.5911 (4) | 0.068 (4) | |
H21A | 0.3152 | −0.3146 | 0.5903 | 0.102* | |
H21B | 0.2742 | −0.2516 | 0.5816 | 0.102* | |
H21C | 0.3143 | −0.2302 | 0.6184 | 0.102* | |
C214 | 0.3102 (2) | 0.0956 (6) | 0.4949 (2) | 0.0319 (16) | |
H21D | 0.2848 | 0.1308 | 0.4823 | 0.048* | |
H21E | 0.3067 | 0.0344 | 0.4843 | 0.048* | |
H21F | 0.3349 | 0.1234 | 0.4892 | 0.048* | |
C215 | 0.4335 (3) | 0.0403 (6) | 0.6058 (3) | 0.0346 (16) | |
H21G | 0.4353 | 0.0280 | 0.6338 | 0.052* | |
H21H | 0.4562 | 0.0818 | 0.6042 | 0.052* | |
H21I | 0.4367 | −0.0159 | 0.5923 | 0.052* | |
O216 | 0.3874 (2) | −0.1130 (4) | 0.56977 (19) | 0.0376 (13) | |
O217 | 0.3949 (3) | −0.2538 (5) | 0.5924 (3) | 0.061 (2) | |
O218 | 0.4189 (2) | 0.2127 (4) | 0.6211 (2) | 0.0511 (18) | |
C219 | 0.8858 (3) | 0.0124 (6) | 0.1250 (3) | 0.0360 (17) | |
C220 | 0.8442 (3) | 0.0212 (5) | 0.0920 (2) | 0.0328 (16) | |
H220 | 0.8200 | 0.0208 | 0.1043 | 0.039* | |
C221 | 0.8442 (2) | −0.0666 (5) | 0.0699 (2) | 0.0286 (15) | |
H221 | 0.8644 | −0.0607 | 0.0531 | 0.034* | |
C222 | 0.8032 (2) | −0.1064 (6) | 0.0444 (2) | 0.0322 (16) | |
H22A | 0.7902 | −0.0658 | 0.0220 | 0.039* | |
H22B | 0.7829 | −0.1151 | 0.0605 | 0.039* | |
C223 | 0.8142 (3) | −0.1967 (6) | 0.0288 (2) | 0.0332 (16) | |
H22C | 0.8317 | −0.1857 | 0.0102 | 0.040* | |
H22D | 0.7877 | −0.2260 | 0.0135 | 0.040* | |
C224 | 0.8385 (3) | −0.2620 (5) | 0.0622 (2) | 0.0288 (15) | |
C225 | 0.8506 (3) | −0.3432 (5) | 0.0428 (2) | 0.0354 (18) | |
H225 | 0.8299 | −0.3694 | 0.0213 | 0.043* | |
C226 | 0.8886 (3) | −0.3807 (5) | 0.0541 (2) | 0.0365 (18) | |
H226 | 0.8938 | −0.4334 | 0.0409 | 0.044* | |
C227 | 0.9225 (3) | −0.3434 (5) | 0.0862 (2) | 0.0316 (16) | |
C228 | 0.9152 (3) | −0.2543 (5) | 0.1029 (2) | 0.0280 (15) | |
C229 | 0.8768 (2) | −0.2172 (5) | 0.0908 (2) | 0.0248 (14) | |
C230 | 0.8638 (2) | −0.1294 (5) | 0.1045 (2) | 0.0260 (14) | |
H230 | 0.8421 | −0.1415 | 0.1191 | 0.031* | |
C231 | 0.8422 (3) | 0.1071 (6) | 0.0677 (3) | 0.0387 (18) | |
H23A | 0.8648 | 0.1065 | 0.0543 | 0.058* | |
H23B | 0.8458 | 0.1591 | 0.0855 | 0.058* | |
H23C | 0.8146 | 0.1109 | 0.0478 | 0.058* | |
C232 | 0.8080 (3) | −0.2957 (6) | 0.0863 (2) | 0.0361 (18) | |
H23D | 0.7842 | −0.3277 | 0.0685 | 0.054* | |
H23E | 0.7974 | −0.2444 | 0.0982 | 0.054* | |
H23F | 0.8234 | −0.3363 | 0.1074 | 0.054* | |
C233 | 0.9534 (3) | −0.2186 (6) | 0.1341 (3) | 0.0340 (16) | |
H23G | 0.9598 | −0.1577 | 0.1269 | 0.051* | |
H23H | 0.9779 | −0.2576 | 0.1356 | 0.051* | |
H23I | 0.9473 | −0.2173 | 0.1601 | 0.051* | |
O234 | 0.89716 (18) | −0.0758 (4) | 0.13023 (16) | 0.0303 (11) | |
O235 | 0.9077 (2) | 0.0697 (4) | 0.1441 (2) | 0.0464 (16) | |
O236 | 0.9559 (2) | −0.3847 (4) | 0.0993 (2) | 0.0428 (15) | |
C237 | 1.0506 (3) | −0.1821 (7) | 0.2364 (3) | 0.045 (2) | |
C238 | 1.0839 (3) | −0.1452 (8) | 0.2171 (3) | 0.046 (2) | |
H238 | 1.1007 | −0.1963 | 0.2107 | 0.056* | |
C239 | 1.1118 (3) | −0.0918 (7) | 0.2513 (2) | 0.0367 (17) | |
H239 | 1.0976 | −0.0334 | 0.2534 | 0.044* | |
C240 | 1.1579 (3) | −0.0740 (7) | 0.2536 (3) | 0.042 (2) | |
H24A | 1.1600 | −0.0359 | 0.2310 | 0.051* | |
H24B | 1.1728 | −0.1313 | 0.2522 | 0.051* | |
C241 | 1.1783 (3) | −0.0262 (7) | 0.2932 (3) | 0.0398 (19) | |
H24C | 1.1665 | 0.0351 | 0.2919 | 0.048* | |
H24D | 1.2091 | −0.0204 | 0.2962 | 0.048* | |
C242 | 1.1719 (2) | −0.0742 (6) | 0.3306 (2) | 0.0307 (15) | |
C243 | 1.1881 (3) | −0.0124 (7) | 0.3652 (3) | 0.042 (2) | |
H243 | 1.2164 | 0.0087 | 0.3701 | 0.051* | |
C244 | 1.1660 (3) | 0.0143 (7) | 0.3889 (3) | 0.048 (2) | |
H244 | 1.1792 | 0.0513 | 0.4110 | 0.058* | |
C245 | 1.1211 (3) | −0.0112 (7) | 0.3823 (3) | 0.043 (2) | |
C246 | 1.1034 (3) | −0.0765 (6) | 0.3506 (2) | 0.0342 (16) | |
C247 | 1.1254 (2) | −0.0998 (5) | 0.3250 (2) | 0.0282 (14) | |
C248 | 1.1098 (2) | −0.1510 (6) | 0.2864 (2) | 0.0308 (16) | |
H248 | 1.1287 | −0.2040 | 0.2872 | 0.037* | |
C249 | 1.0631 (3) | −0.0940 (10) | 0.1787 (3) | 0.057 (3) | |
H24E | 1.0450 | −0.0463 | 0.1844 | 0.085* | |
H24F | 1.0458 | −0.1354 | 0.1590 | 0.085* | |
H24G | 1.0851 | −0.0675 | 0.1681 | 0.085* | |
C250 | 1.1998 (2) | −0.1604 (6) | 0.3394 (3) | 0.0377 (18) | |
H25A | 1.2298 | −0.1435 | 0.3466 | 0.057* | |
H25B | 1.1934 | −0.1987 | 0.3157 | 0.057* | |
H25C | 1.1937 | −0.1932 | 0.3616 | 0.057* | |
C251 | 1.0591 (3) | −0.1089 (8) | 0.3497 (3) | 0.047 (2) | |
H25D | 1.0394 | −0.0580 | 0.3443 | 0.070* | |
H25E | 1.0596 | −0.1354 | 0.3755 | 0.070* | |
H25F | 1.0498 | −0.1540 | 0.3287 | 0.070* | |
O252 | 1.06623 (17) | −0.1818 (5) | 0.27652 (18) | 0.0378 (13) | |
O253 | 1.0155 (2) | −0.2054 (7) | 0.2212 (2) | 0.064 (2) | |
O254 | 1.0999 (3) | 0.0200 (6) | 0.4031 (2) | 0.0582 (19) | |
C255 | 0.9815 (2) | 0.1300 (6) | 0.6454 (2) | 0.0290 (15) | |
C256 | 1.0230 (2) | 0.1299 (7) | 0.6785 (2) | 0.0345 (18) | |
H256 | 1.0398 | 0.0757 | 0.6754 | 0.041* | |
C257 | 1.0069 (2) | 0.1183 (6) | 0.7151 (2) | 0.0309 (16) | |
H257 | 0.9974 | 0.1784 | 0.7221 | 0.037* | |
C258 | 1.0346 (3) | 0.0758 (8) | 0.7536 (3) | 0.045 (2) | |
H25G | 1.0428 | 0.0142 | 0.7483 | 0.054* | |
H25H | 1.0606 | 0.1117 | 0.7641 | 0.054* | |
C259 | 1.0083 (3) | 0.0741 (8) | 0.7835 (3) | 0.049 (3) | |
H25I | 1.0048 | 0.1364 | 0.7918 | 0.059* | |
H25J | 1.0243 | 0.0408 | 0.8074 | 0.059* | |
C260 | 0.9634 (3) | 0.0307 (8) | 0.7679 (3) | 0.049 (2) | |
C261 | 0.9402 (4) | 0.0468 (9) | 0.7983 (4) | 0.062 (3) | |
H261 | 0.9532 | 0.0277 | 0.8247 | 0.074* | |
C262 | 0.9023 (4) | 0.0865 (9) | 0.7910 (4) | 0.060 (3) | |
H262 | 0.8897 | 0.0954 | 0.8122 | 0.072* | |
C263 | 0.8800 (3) | 0.1161 (7) | 0.7509 (3) | 0.044 (2) | |
C264 | 0.9009 (2) | 0.1033 (6) | 0.7189 (3) | 0.0350 (17) | |
C265 | 0.9396 (2) | 0.0670 (6) | 0.7272 (3) | 0.0342 (17) | |
C266 | 0.9675 (2) | 0.0604 (6) | 0.6992 (2) | 0.0320 (16) | |
H266 | 0.9766 | −0.0034 | 0.6983 | 0.038* | |
C267 | 1.0491 (3) | 0.2126 (8) | 0.6774 (3) | 0.046 (2) | |
H26A | 1.0335 | 0.2658 | 0.6819 | 0.069* | |
H26B | 1.0548 | 0.2172 | 0.6513 | 0.069* | |
H26C | 1.0759 | 0.2086 | 0.6983 | 0.069* | |
C268 | 0.9678 (4) | −0.0723 (8) | 0.7656 (4) | 0.066 (3) | |
H26D | 0.9829 | −0.0956 | 0.7919 | 0.099* | |
H26E | 0.9836 | −0.0872 | 0.7464 | 0.099* | |
H26F | 0.9395 | −0.0995 | 0.7571 | 0.099* | |
C269 | 0.8754 (2) | 0.1371 (5) | 0.6785 (3) | 0.0337 (17) | |
H26G | 0.8885 | 0.1920 | 0.6718 | 0.050* | |
H26H | 0.8464 | 0.1500 | 0.6793 | 0.050* | |
H26I | 0.8750 | 0.0912 | 0.6583 | 0.050* | |
O270 | 0.94976 (16) | 0.0917 (4) | 0.65878 (17) | 0.0329 (12) | |
O271 | 0.97447 (19) | 0.1569 (5) | 0.61228 (17) | 0.0424 (15) | |
O272 | 0.8458 (2) | 0.1545 (6) | 0.7450 (3) | 0.058 (2) | |
C273 | 0.3703 (4) | 0.6975 (11) | 0.2631 (4) | 0.065 (3) | |
C274 | 0.4081 (4) | 0.6860 (10) | 0.2975 (3) | 0.064 (3) | |
H274 | 0.4073 | 0.7327 | 0.3178 | 0.077* | |
C275 | 0.4444 (4) | 0.7083 (9) | 0.2797 (3) | 0.059 (3) | |
H275 | 0.4505 | 0.6539 | 0.2655 | 0.070* | |
C276 | 0.4860 (4) | 0.7463 (11) | 0.3037 (4) | 0.073 (4) | |
H27A | 0.5009 | 0.7022 | 0.3239 | 0.088* | |
H27B | 0.4811 | 0.8014 | 0.3177 | 0.088* | |
C277 | 0.5134 (4) | 0.7685 (11) | 0.2745 (4) | 0.074 (4) | |
H27C | 0.5397 | 0.7987 | 0.2897 | 0.089* | |
H27D | 0.5216 | 0.7115 | 0.2641 | 0.089* | |
C278 | 0.4911 (4) | 0.8290 (9) | 0.2386 (4) | 0.067 (3) | |
C279 | 0.5190 (5) | 0.8304 (13) | 0.2120 (5) | 0.086 (5) | |
H279 | 0.5465 | 0.8554 | 0.2223 | 0.103* | |
C280 | 0.5092 (5) | 0.8000 (14) | 0.1748 (5) | 0.091 (5) | |
H280 | 0.5290 | 0.8065 | 0.1596 | 0.109* | |
C281 | 0.4688 (5) | 0.7570 (12) | 0.1569 (4) | 0.078 (4) | |
C282 | 0.4377 (3) | 0.7501 (9) | 0.1813 (3) | 0.054 (3) | |
C283 | 0.4478 (3) | 0.7859 (8) | 0.2179 (3) | 0.053 (3) | |
C284 | 0.4233 (3) | 0.7779 (10) | 0.2485 (4) | 0.060 (3) | |
H284 | 0.4233 | 0.8373 | 0.2618 | 0.072* | |
C285 | 0.4108 (5) | 0.5948 (12) | 0.3171 (4) | 0.082 (4) | |
H28A | 0.3861 | 0.5859 | 0.3273 | 0.123* | |
H28B | 0.4367 | 0.5914 | 0.3392 | 0.123* | |
H28C | 0.4114 | 0.5480 | 0.2976 | 0.123* | |
C286 | 0.4867 (5) | 0.9257 (11) | 0.2525 (5) | 0.083 (4) | |
H28D | 0.5138 | 0.9572 | 0.2564 | 0.125* | |
H28E | 0.4789 | 0.9245 | 0.2777 | 0.125* | |
H28F | 0.4647 | 0.9571 | 0.2323 | 0.125* | |
C287 | 0.3970 (4) | 0.7011 (10) | 0.1614 (4) | 0.063 (3) | |
H28G | 0.3992 | 0.6386 | 0.1703 | 0.094* | |
H28H | 0.3921 | 0.7031 | 0.1324 | 0.094* | |
H28I | 0.3733 | 0.7301 | 0.1686 | 0.094* | |
O288 | 0.3798 (2) | 0.7460 (7) | 0.2340 (2) | 0.062 (2) | |
O289 | 0.3345 (3) | 0.6673 (9) | 0.2581 (3) | 0.083 (3) | |
O290 | 0.4603 (4) | 0.7303 (10) | 0.1228 (3) | 0.096 (4) | |
C90A | 1.1702 (5) | 0.3653 (13) | 0.5198 (4) | 0.085 (5) | |
H90A | 1.1845 | 0.4222 | 0.5304 | 0.103* | |
H90B | 1.1404 | 0.3696 | 0.5207 | 0.103* | |
C91A | 1.1910 (3) | 0.2905 (15) | 0.5459 (3) | 0.090 (7) | |
H91A | 1.1873 | 0.2988 | 0.5728 | 0.108* | |
H91B | 1.2218 | 0.2911 | 0.5482 | 0.108* | |
C92A | 1.1722 (5) | 0.1992 (13) | 0.5291 (3) | 0.077 (5) | |
H92A | 1.1877 | 0.1504 | 0.5462 | 0.092* | |
H92B | 1.1421 | 0.1962 | 0.5292 | 0.092* | |
C93A | 1.1754 (4) | 0.1858 (15) | 0.4863 (4) | 0.092 (6) | |
H93A | 1.2056 | 0.1823 | 0.4864 | 0.110* | |
H93B | 1.1615 | 0.1289 | 0.4754 | 0.110* | |
C94A | 1.1542 (3) | 0.2638 (11) | 0.4603 (3) | 0.066 (4) | |
H94A | 1.1585 | 0.2570 | 0.4335 | 0.079* | |
H94B | 1.1233 | 0.2618 | 0.4574 | 0.079* | |
C95A | 1.1713 (5) | 0.3541 (14) | 0.4772 (4) | 0.090 (6) | |
H95A | 1.2009 | 0.3604 | 0.4757 | 0.108* | |
H95B | 1.1543 | 0.4022 | 0.4609 | 0.108* | |
C90B | 0.8110 (4) | −0.1075 (8) | 0.2175 (3) | 0.053 (3) | |
H90C | 0.8135 | −0.1022 | 0.2464 | 0.064* | |
H90D | 0.7829 | −0.0841 | 0.2027 | 0.064* | |
C91B | 0.8148 (3) | −0.2048 (7) | 0.2069 (2) | 0.0376 (19) | |
H91C | 0.7927 | −0.2400 | 0.2146 | 0.045* | |
H91D | 0.8097 | −0.2101 | 0.1777 | 0.045* | |
C92B | 0.8572 (4) | −0.2430 (9) | 0.2270 (4) | 0.061 (3) | |
H92C | 0.8585 | −0.3060 | 0.2184 | 0.073* | |
H92D | 0.8613 | −0.2429 | 0.2562 | 0.073* | |
C93B | 0.8918 (3) | −0.1901 (11) | 0.2173 (3) | 0.067 (4) | |
H93C | 0.8897 | −0.1964 | 0.1886 | 0.081* | |
H93D | 0.9196 | −0.2142 | 0.2325 | 0.081* | |
C94B | 0.8891 (5) | −0.0910 (13) | 0.2273 (3) | 0.086 (6) | |
H94C | 0.8949 | −0.0841 | 0.2565 | 0.104* | |
H94D | 0.9110 | −0.0573 | 0.2187 | 0.104* | |
C95B | 0.8460 (6) | −0.0519 (8) | 0.2072 (4) | 0.073 (4) | |
H95C | 0.8415 | −0.0514 | 0.1780 | 0.088* | |
H95D | 0.8446 | 0.0108 | 0.2162 | 0.088* | |
C90C | 0.9848 (4) | 0.0709 (11) | 0.2850 (5) | 0.080 (4) | |
H90E | 0.9711 | 0.0191 | 0.2941 | 0.096* | |
H90F | 1.0046 | 0.0984 | 0.3086 | 0.096* | |
C91C | 1.0103 (5) | 0.0370 (11) | 0.2563 (5) | 0.084 (4) | |
H91E | 0.9913 | 0.0060 | 0.2331 | 0.100* | |
H91F | 1.0326 | −0.0055 | 0.2702 | 0.100* | |
C92C | 1.0309 (5) | 0.1223 (13) | 0.2421 (4) | 0.082 (4) | |
H92E | 1.0507 | 0.1511 | 0.2654 | 0.098* | |
H92F | 1.0474 | 0.1034 | 0.2235 | 0.098* | |
C93C | 0.9983 (6) | 0.1875 (10) | 0.2220 (5) | 0.085 (5) | |
H93E | 0.9794 | 0.1601 | 0.1978 | 0.102* | |
H93F | 1.0120 | 0.2406 | 0.2138 | 0.102* | |
C94C | 0.9720 (7) | 0.2169 (11) | 0.2504 (5) | 0.092 (5) | |
H94E | 0.9906 | 0.2499 | 0.2732 | 0.111* | |
H94F | 0.9494 | 0.2583 | 0.2361 | 0.111* | |
C95C | 0.9520 (4) | 0.1372 (10) | 0.2661 (4) | 0.071 (4) | |
H95E | 0.9375 | 0.1586 | 0.2859 | 0.085* | |
H95F | 0.9306 | 0.1086 | 0.2439 | 0.085* | |
C90D | 0.8354 (3) | 0.3580 (7) | 0.0374 (3) | 0.046 (2) | |
H90G | 0.8626 | 0.3882 | 0.0386 | 0.055* | |
H90H | 0.8378 | 0.3304 | 0.0637 | 0.055* | |
C91D | 0.8274 (4) | 0.2848 (7) | 0.0056 (3) | 0.050 (2) | |
H91G | 0.8522 | 0.2440 | 0.0111 | 0.060* | |
H91H | 0.8024 | 0.2492 | 0.0069 | 0.060* | |
C92D | 0.8200 (3) | 0.3243 (7) | −0.0360 (3) | 0.044 (2) | |
H92G | 0.8132 | 0.2756 | −0.0560 | 0.053* | |
H92H | 0.8461 | 0.3547 | −0.0383 | 0.053* | |
C93D | 0.7836 (3) | 0.3914 (7) | −0.0441 (2) | 0.043 (2) | |
H93G | 0.7792 | 0.4173 | −0.0710 | 0.051* | |
H93H | 0.7572 | 0.3603 | −0.0431 | 0.051* | |
C94D | 0.7934 (3) | 0.4658 (7) | −0.0131 (3) | 0.043 (2) | |
H94G | 0.7698 | 0.5095 | −0.0189 | 0.052* | |
H94H | 0.8194 | 0.4978 | −0.0146 | 0.052* | |
C95D | 0.7998 (3) | 0.4278 (7) | 0.0287 (3) | 0.045 (2) | |
H95G | 0.7732 | 0.3996 | 0.0308 | 0.054* | |
H95H | 0.8071 | 0.4769 | 0.0485 | 0.054* | |
C90E | 0.6990 (3) | 0.8950 (6) | 0.5092 (3) | 0.043 (2) | |
H90I | 0.6714 | 0.8637 | 0.5034 | 0.052* | |
H90J | 0.7215 | 0.8515 | 0.5218 | 0.052* | |
C91E | 0.6994 (4) | 0.9718 (8) | 0.5374 (3) | 0.051 (2) | |
H91I | 0.7279 | 0.9996 | 0.5450 | 0.062* | |
H91J | 0.6936 | 0.9485 | 0.5620 | 0.062* | |
C92E | 0.6665 (3) | 1.0429 (7) | 0.5190 (3) | 0.048 (2) | |
H92I | 0.6377 | 1.0176 | 0.5148 | 0.057* | |
H92J | 0.6694 | 1.0944 | 0.5375 | 0.057* | |
C93E | 0.6722 (3) | 1.0750 (6) | 0.4796 (3) | 0.042 (2) | |
H93I | 0.6488 | 1.1165 | 0.4670 | 0.051* | |
H93J | 0.6991 | 1.1086 | 0.4844 | 0.051* | |
C94E | 0.6725 (2) | 0.9979 (6) | 0.4515 (2) | 0.0329 (16) | |
H94I | 0.6780 | 1.0212 | 0.4268 | 0.039* | |
H94J | 0.6444 | 0.9684 | 0.4442 | 0.039* | |
C95E | 0.7064 (2) | 0.9296 (6) | 0.4706 (3) | 0.0334 (16) | |
H95I | 0.7056 | 0.8789 | 0.4521 | 0.040* | |
H95J | 0.7348 | 0.9578 | 0.4762 | 0.040* | |
C90F | 0.3479 (4) | 1.0625 (11) | 0.0387 (4) | 0.066 (3) | |
H90K | 0.3457 | 1.0671 | 0.0664 | 0.080* | |
H90L | 0.3784 | 1.0638 | 0.0397 | 0.080* | |
C91F | 0.3285 (5) | 0.9713 (12) | 0.0206 (5) | 0.081 (4) | |
H91K | 0.3453 | 0.9213 | 0.0357 | 0.097* | |
H91L | 0.2992 | 0.9661 | 0.0229 | 0.097* | |
C92F | 0.3283 (4) | 0.9651 (12) | −0.0223 (4) | 0.076 (4) | |
H92K | 0.3132 | 0.9098 | −0.0339 | 0.091* | |
H92L | 0.3578 | 0.9607 | −0.0241 | 0.091* | |
C93F | 0.3071 (5) | 1.0452 (14) | −0.0460 (4) | 0.083 (5) | |
H93K | 0.2768 | 1.0457 | −0.0465 | 0.100* | |
H93L | 0.3088 | 1.0392 | −0.0737 | 0.100* | |
C94F | 0.3275 (6) | 1.1355 (12) | −0.0287 (4) | 0.087 (5) | |
H94K | 0.3573 | 1.1377 | −0.0298 | 0.104* | |
H94L | 0.3120 | 1.1859 | −0.0447 | 0.104* | |
C95F | 0.3256 (6) | 1.1439 (13) | 0.0146 (4) | 0.086 (5) | |
H95K | 0.2957 | 1.1464 | 0.0155 | 0.103* | |
H95L | 0.3398 | 1.2000 | 0.0264 | 0.103* | |
C90G | 0.3029 (9) | 0.6687 (15) | 0.0045 (6) | 0.134 (9) | |
H90M | 0.3284 | 0.6828 | −0.0043 | 0.160* | |
H90N | 0.2812 | 0.7149 | −0.0065 | 0.160* | |
C91G | 0.2857 (6) | 0.5748 (14) | −0.0116 (6) | 0.119 (7) | |
H91M | 0.2562 | 0.5695 | −0.0096 | 0.143* | |
H91N | 0.2845 | 0.5722 | −0.0403 | 0.143* | |
C92G | 0.3106 (8) | 0.4936 (16) | 0.0089 (6) | 0.143 (10) | |
H92M | 0.2951 | 0.4380 | −0.0016 | 0.172* | |
H92N | 0.3385 | 0.4917 | 0.0032 | 0.172* | |
C93G | 0.3167 (10) | 0.499 (2) | 0.0524 (7) | 0.177 (12) | |
H93M | 0.3342 | 0.4477 | 0.0656 | 0.212* | |
H93N | 0.2889 | 0.4952 | 0.0583 | 0.212* | |
C94G | 0.3387 (11) | 0.588 (2) | 0.0683 (7) | 0.192 (14) | |
H94M | 0.3673 | 0.5886 | 0.0639 | 0.231* | |
H94N | 0.3422 | 0.5911 | 0.0973 | 0.231* | |
C95G | 0.3136 (12) | 0.671 (2) | 0.0480 (7) | 0.189 (13) | |
H95M | 0.2871 | 0.6752 | 0.0562 | 0.227* | |
H95N | 0.3306 | 0.7251 | 0.0576 | 0.227* | |
C90H | 0.8085 (12) | 0.110 (2) | 0.5287 (12) | 0.152 (15) | 0.69 (2) |
H90O | 0.8139 | 0.0629 | 0.5106 | 0.183* | 0.69 (2) |
H90P | 0.7865 | 0.0864 | 0.5407 | 0.183* | 0.69 (2) |
C91H | 0.7916 (12) | 0.190 (3) | 0.5049 (13) | 0.161 (16) | 0.69 (2) |
H91O | 0.7632 | 0.2002 | 0.5088 | 0.193* | 0.69 (2) |
H91P | 0.7868 | 0.1718 | 0.4768 | 0.193* | 0.69 (2) |
C92H | 0.8119 (11) | 0.279 (2) | 0.5083 (10) | 0.154 (14) | 0.69 (2) |
H92O | 0.7894 | 0.3253 | 0.5031 | 0.184* | 0.69 (2) |
H92P | 0.8268 | 0.2844 | 0.4873 | 0.184* | 0.69 (2) |
C93H | 0.8424 (14) | 0.2980 (19) | 0.5474 (11) | 0.144 (14) | 0.69 (2) |
H93O | 0.8308 | 0.3468 | 0.5605 | 0.173* | 0.69 (2) |
H93P | 0.8691 | 0.3199 | 0.5427 | 0.173* | 0.69 (2) |
C94H | 0.8523 (17) | 0.220 (2) | 0.5751 (9) | 0.158 (16) | 0.69 (2) |
H94O | 0.8819 | 0.2284 | 0.5915 | 0.189* | 0.69 (2) |
H94P | 0.8341 | 0.2260 | 0.5933 | 0.189* | 0.69 (2) |
C95H | 0.8488 (14) | 0.125 (2) | 0.5615 (12) | 0.166 (16) | 0.69 (2) |
H95O | 0.8491 | 0.0855 | 0.5843 | 0.199* | 0.69 (2) |
H95P | 0.8735 | 0.1099 | 0.5517 | 0.199* | 0.69 (2) |
C90I | 0.3523 (10) | 0.3146 (17) | 0.1962 (9) | 0.157 (10) | |
H90Q | 0.3319 | 0.2652 | 0.1951 | 0.189* | |
H90R | 0.3810 | 0.2877 | 0.2025 | 0.189* | |
C91I | 0.3431 (10) | 0.357 (2) | 0.1554 (9) | 0.207 (15) | |
H91Q | 0.3413 | 0.3104 | 0.1348 | 0.249* | |
H91R | 0.3655 | 0.4001 | 0.1542 | 0.249* | |
C92I | 0.3002 (7) | 0.405 (2) | 0.1491 (8) | 0.180 (13) | |
H92Q | 0.2792 | 0.3640 | 0.1555 | 0.215* | |
H92R | 0.2894 | 0.4246 | 0.1211 | 0.215* | |
C93I | 0.3086 (8) | 0.4879 (17) | 0.1781 (10) | 0.191 (14) | |
H93Q | 0.3307 | 0.5266 | 0.1721 | 0.229* | |
H93R | 0.2824 | 0.5237 | 0.1737 | 0.229* | |
C94I | 0.3232 (12) | 0.458 (2) | 0.2217 (9) | 0.192 (12) | |
H94Q | 0.3391 | 0.5078 | 0.2378 | 0.230* | |
H94R | 0.2978 | 0.4466 | 0.2311 | 0.230* | |
C95I | 0.3503 (11) | 0.376 (2) | 0.2293 (8) | 0.187 (12) | |
H95Q | 0.3796 | 0.3960 | 0.2421 | 0.225* | |
H95R | 0.3412 | 0.3397 | 0.2492 | 0.225* | |
C90K | 0.7907 (10) | 0.197 (4) | 0.5308 (14) | 0.101 (17) | 0.31 (2) |
H90S | 0.7767 | 0.1502 | 0.5428 | 0.121* | 0.31 (2) |
H90T | 0.7689 | 0.2421 | 0.5182 | 0.121* | 0.31 (2) |
C91K | 0.8252 (10) | 0.243 (4) | 0.5637 (14) | 0.093 (15) | 0.31 (2) |
H91S | 0.8219 | 0.3085 | 0.5608 | 0.111* | 0.31 (2) |
H91T | 0.8212 | 0.2260 | 0.5899 | 0.111* | 0.31 (2) |
C92K | 0.8702 (8) | 0.217 (3) | 0.5629 (11) | 0.056 (10) | 0.31 (2) |
H92S | 0.8782 | 0.2533 | 0.5424 | 0.067* | 0.31 (2) |
H92T | 0.8901 | 0.2318 | 0.5890 | 0.067* | 0.31 (2) |
C93K | 0.8747 (12) | 0.118 (3) | 0.5541 (12) | 0.084 (13) | 0.31 (2) |
H93S | 0.8709 | 0.0817 | 0.5767 | 0.100* | 0.31 (2) |
H93T | 0.9036 | 0.1066 | 0.5517 | 0.100* | 0.31 (2) |
C94K | 0.8421 (12) | 0.088 (3) | 0.5157 (12) | 0.075 (12) | 0.31 (2) |
H94S | 0.8572 | 0.0741 | 0.4954 | 0.090* | 0.31 (2) |
H94T | 0.8286 | 0.0314 | 0.5212 | 0.090* | 0.31 (2) |
C95K | 0.8082 (7) | 0.155 (2) | 0.4989 (7) | 0.045 (9) | 0.31 (2) |
H95S | 0.7848 | 0.1251 | 0.4789 | 0.054* | 0.31 (2) |
H95T | 0.8198 | 0.2025 | 0.4852 | 0.054* | 0.31 (2) |
C90L | 0.5284 (9) | 0.542 (2) | 0.1996 (9) | 0.096 (11) | 0.430 (8) |
H90U | 0.5332 | 0.6030 | 0.1908 | 0.115* | 0.430 (8) |
H90V | 0.5402 | 0.5383 | 0.2288 | 0.115* | 0.430 (8) |
C91L | 0.4817 (9) | 0.521 (2) | 0.1881 (12) | 0.096 (11) | 0.430 (8) |
H91U | 0.4674 | 0.5638 | 0.2017 | 0.115* | 0.430 (8) |
H91V | 0.4702 | 0.5301 | 0.1591 | 0.115* | 0.430 (8) |
C92L | 0.4709 (11) | 0.427 (2) | 0.1981 (13) | 0.109 (12) | 0.430 (8) |
H92U | 0.4400 | 0.4176 | 0.1873 | 0.131* | 0.430 (8) |
H92V | 0.4780 | 0.4206 | 0.2274 | 0.131* | 0.430 (8) |
C93L | 0.4944 (10) | 0.353 (2) | 0.1813 (12) | 0.095 (11) | 0.430 (8) |
H93U | 0.4920 | 0.2952 | 0.1944 | 0.113* | 0.430 (8) |
H93V | 0.4813 | 0.3462 | 0.1524 | 0.113* | 0.430 (8) |
C94L | 0.5405 (9) | 0.378 (2) | 0.1888 (8) | 0.078 (9) | 0.430 (8) |
H94U | 0.5549 | 0.3665 | 0.2172 | 0.093* | 0.430 (8) |
H94V | 0.5533 | 0.3380 | 0.1728 | 0.093* | 0.430 (8) |
C95L | 0.5495 (9) | 0.474 (2) | 0.1795 (8) | 0.084 (10) | 0.430 (8) |
H95U | 0.5805 | 0.4839 | 0.1880 | 0.101* | 0.430 (8) |
H95V | 0.5398 | 0.4830 | 0.1504 | 0.101* | 0.430 (8) |
C90M | 0.5336 (7) | 0.2598 (16) | 0.2959 (7) | 0.129 (8) | |
H90W | 0.5307 | 0.3043 | 0.2743 | 0.154* | |
H90X | 0.5640 | 0.2453 | 0.3064 | 0.154* | |
C91M | 0.5093 (7) | 0.1745 (16) | 0.2788 (9) | 0.175 (13) | |
H91W | 0.5198 | 0.1509 | 0.2567 | 0.210* | |
H91X | 0.5134 | 0.1279 | 0.2997 | 0.210* | |
C92M | 0.4624 (7) | 0.200 (2) | 0.2636 (8) | 0.168 (12) | |
H92W | 0.4454 | 0.1449 | 0.2545 | 0.202* | |
H92X | 0.4582 | 0.2408 | 0.2406 | 0.202* | |
C93M | 0.4470 (7) | 0.246 (2) | 0.2976 (9) | 0.156 (11) | |
H93W | 0.4164 | 0.2598 | 0.2876 | 0.187* | |
H93X | 0.4508 | 0.2043 | 0.3203 | 0.187* | |
C94M | 0.4712 (8) | 0.3328 (18) | 0.3119 (9) | 0.171 (12) | |
H94W | 0.4603 | 0.3625 | 0.3325 | 0.205* | |
H94X | 0.4689 | 0.3749 | 0.2895 | 0.205* | |
C95M | 0.5175 (7) | 0.302 (2) | 0.3294 (8) | 0.151 (10) | |
H95W | 0.5355 | 0.3533 | 0.3412 | 0.182* | |
H95X | 0.5190 | 0.2568 | 0.3507 | 0.182* | |
C90J | 0.6503 (11) | 0.5582 (19) | 0.2807 (7) | 0.111 (11) | 0.570 (8) |
H90Y | 0.6227 | 0.5588 | 0.2601 | 0.134* | 0.570 (8) |
H90Z | 0.6638 | 0.6177 | 0.2806 | 0.134* | 0.570 (8) |
C91J | 0.6431 (9) | 0.5412 (17) | 0.3210 (6) | 0.085 (8) | 0.570 (8) |
H91Y | 0.6242 | 0.5875 | 0.3270 | 0.102* | 0.570 (8) |
H91Z | 0.6704 | 0.5428 | 0.3420 | 0.102* | 0.570 (8) |
C92J | 0.6229 (7) | 0.4486 (16) | 0.3193 (7) | 0.080 (7) | 0.570 (8) |
H92Y | 0.5952 | 0.4490 | 0.2988 | 0.096* | 0.570 (8) |
H92Z | 0.6175 | 0.4356 | 0.3453 | 0.096* | 0.570 (8) |
C93J | 0.6505 (7) | 0.3741 (18) | 0.3095 (7) | 0.088 (8) | 0.570 (8) |
H93Y | 0.6777 | 0.3707 | 0.3305 | 0.105* | 0.570 (8) |
H93Z | 0.6360 | 0.3156 | 0.3082 | 0.105* | 0.570 (8) |
C94J | 0.6584 (8) | 0.395 (2) | 0.2700 (7) | 0.097 (9) | 0.570 (8) |
H94Y | 0.6314 | 0.3930 | 0.2488 | 0.117* | 0.570 (8) |
H94Z | 0.6777 | 0.3495 | 0.2638 | 0.117* | 0.570 (8) |
C95J | 0.6781 (7) | 0.487 (2) | 0.2709 (7) | 0.093 (9) | 0.570 (8) |
H95Y | 0.7059 | 0.4880 | 0.2911 | 0.111* | 0.570 (8) |
H95Z | 0.6829 | 0.5002 | 0.2447 | 0.111* | 0.570 (8) |
U11 | U22 | U33 | U12 | U13 | U23 | |
N1 | 0.024 (2) | 0.012 (3) | 0.020 (2) | −0.002 (2) | 0.009 (2) | 0.001 (2) |
I1 | 0.0416 (2) | 0.01649 (19) | 0.02735 (19) | 0.00625 (17) | 0.01982 (17) | 0.00446 (16) |
Zn1 | 0.0232 (4) | 0.0107 (4) | 0.0242 (4) | −0.0003 (3) | 0.0114 (3) | −0.0020 (3) |
C2 | 0.028 (3) | 0.014 (3) | 0.025 (3) | 0.004 (2) | 0.009 (2) | 0.004 (2) |
I2 | 0.02420 (19) | 0.0254 (2) | 0.0361 (2) | −0.00636 (17) | 0.00868 (16) | −0.00899 (18) |
Zn2 | 0.0168 (4) | 0.0136 (4) | 0.0332 (5) | 0.0028 (3) | −0.0080 (3) | 0.0005 (4) |
C3 | 0.025 (3) | 0.013 (3) | 0.025 (3) | 0.001 (2) | 0.008 (2) | 0.002 (2) |
I3 | 0.0367 (2) | 0.0213 (2) | 0.0687 (4) | 0.00441 (19) | 0.0079 (2) | 0.0201 (2) |
Zn3 | 0.0179 (3) | 0.0132 (4) | 0.0127 (3) | −0.0025 (3) | −0.0022 (3) | 0.0021 (3) |
C4 | 0.021 (3) | 0.012 (3) | 0.017 (3) | 0.000 (2) | 0.004 (2) | 0.000 (2) |
I4 | 0.0339 (2) | 0.0443 (3) | 0.0343 (2) | 0.0152 (2) | −0.00535 (19) | −0.0158 (2) |
Zn4 | 0.0216 (4) | 0.0116 (4) | 0.0269 (4) | −0.0020 (3) | 0.0125 (3) | −0.0043 (3) |
C5 | 0.040 (4) | 0.016 (3) | 0.029 (3) | 0.003 (3) | 0.018 (3) | 0.003 (3) |
I5 | 0.02349 (19) | 0.0400 (3) | 0.02329 (19) | −0.01035 (18) | 0.00751 (15) | −0.00589 (18) |
Zn5 | 0.0142 (3) | 0.0110 (4) | 0.0181 (4) | −0.0014 (3) | −0.0014 (3) | −0.0006 (3) |
C6 | 0.031 (3) | 0.016 (3) | 0.033 (3) | 0.008 (3) | 0.019 (3) | 0.005 (3) |
I6 | 0.0374 (2) | 0.01278 (18) | 0.01987 (17) | 0.00459 (16) | −0.00045 (15) | 0.00037 (15) |
Zn6 | 0.0117 (3) | 0.0110 (4) | 0.0278 (4) | 0.0010 (3) | −0.0014 (3) | 0.0007 (3) |
N7 | 0.017 (2) | 0.011 (2) | 0.030 (3) | 0.0034 (19) | −0.001 (2) | 0.005 (2) |
I7 | 0.0296 (2) | 0.0294 (3) | 0.0392 (2) | −0.01332 (18) | 0.00438 (18) | −0.0061 (2) |
Zn7 | 0.0195 (4) | 0.0149 (4) | 0.0187 (4) | 0.0014 (3) | −0.0013 (3) | −0.0015 (3) |
C8 | 0.023 (3) | 0.018 (3) | 0.027 (3) | 0.005 (2) | 0.002 (2) | 0.010 (3) |
I8 | 0.0370 (2) | 0.01630 (19) | 0.0306 (2) | 0.00260 (16) | 0.01835 (17) | 0.00146 (16) |
Zn8 | 0.0181 (4) | 0.0110 (4) | 0.0299 (4) | 0.0003 (3) | 0.0110 (3) | 0.0013 (3) |
C9 | 0.019 (3) | 0.023 (3) | 0.023 (3) | 0.001 (2) | 0.004 (2) | 0.008 (3) |
I9 | 0.01866 (17) | 0.0244 (2) | 0.01959 (17) | −0.00275 (15) | 0.00048 (13) | 0.00519 (15) |
Zn9 | 0.0179 (4) | 0.0171 (4) | 0.0169 (4) | 0.0028 (3) | −0.0027 (3) | −0.0047 (3) |
C10 | 0.011 (2) | 0.016 (3) | 0.021 (3) | −0.002 (2) | −0.001 (2) | 0.003 (2) |
I10 | 0.0317 (2) | 0.01365 (19) | 0.0402 (2) | −0.00069 (16) | 0.01375 (17) | −0.00617 (17) |
Zn10 | 0.0136 (3) | 0.0123 (4) | 0.0222 (4) | −0.0010 (3) | 0.0008 (3) | −0.0007 (3) |
C11 | 0.020 (3) | 0.014 (3) | 0.022 (3) | 0.003 (2) | −0.002 (2) | 0.001 (2) |
I11 | 0.0339 (2) | 0.0260 (2) | 0.0377 (2) | 0.00930 (18) | 0.00969 (18) | 0.01675 (19) |
Zn11 | 0.0284 (4) | 0.0204 (5) | 0.0388 (5) | 0.0007 (4) | 0.0162 (4) | 0.0083 (4) |
C12 | 0.014 (3) | 0.018 (3) | 0.022 (3) | 0.003 (2) | −0.001 (2) | 0.004 (2) |
I12 | 0.0267 (2) | 0.0220 (2) | 0.0464 (3) | 0.00221 (17) | 0.00267 (18) | −0.0162 (2) |
Zn12 | 0.0206 (4) | 0.0137 (4) | 0.0158 (4) | −0.0025 (3) | −0.0001 (3) | 0.0020 (3) |
N13 | 0.020 (2) | 0.015 (3) | 0.015 (2) | 0.001 (2) | 0.0004 (19) | 0.0056 (19) |
I13 | 0.02211 (19) | 0.0306 (2) | 0.0289 (2) | 0.00616 (17) | 0.00461 (16) | 0.00362 (18) |
C14 | 0.028 (3) | 0.021 (4) | 0.042 (4) | 0.018 (3) | 0.014 (3) | 0.018 (3) |
I14 | 0.0361 (2) | 0.0156 (2) | 0.0365 (2) | −0.00430 (17) | 0.00320 (18) | 0.00007 (17) |
C15 | 0.033 (4) | 0.027 (4) | 0.039 (4) | 0.016 (3) | 0.021 (3) | 0.016 (3) |
I15 | 0.0372 (2) | 0.0180 (2) | 0.0331 (2) | −0.00210 (17) | 0.01620 (17) | −0.00596 (17) |
C16 | 0.018 (3) | 0.013 (3) | 0.013 (2) | −0.001 (2) | 0.001 (2) | 0.003 (2) |
I16 | 0.01887 (18) | 0.0248 (2) | 0.0472 (3) | 0.00527 (16) | 0.00686 (17) | 0.00754 (19) |
C17 | 0.023 (3) | 0.017 (3) | 0.021 (3) | 0.008 (2) | 0.007 (2) | 0.006 (2) |
I17 | 0.0337 (2) | 0.0151 (2) | 0.0356 (2) | −0.00036 (17) | −0.00362 (17) | 0.00050 (17) |
C18 | 0.026 (3) | 0.014 (3) | 0.018 (3) | 0.005 (2) | 0.008 (2) | 0.002 (2) |
I18 | 0.0237 (2) | 0.0480 (3) | 0.0244 (2) | 0.01135 (19) | 0.00657 (16) | 0.00473 (19) |
C19 | 0.018 (3) | 0.013 (3) | 0.017 (3) | 0.001 (2) | 0.003 (2) | 0.000 (2) |
I19 | 0.0389 (2) | 0.0366 (3) | 0.0322 (2) | −0.0194 (2) | 0.01663 (19) | −0.0183 (2) |
N20 | 0.018 (2) | 0.015 (3) | 0.017 (2) | 0.0020 (19) | 0.0031 (18) | 0.0000 (19) |
I20 | 0.0340 (2) | 0.0272 (2) | 0.0454 (3) | 0.00214 (19) | 0.0020 (2) | 0.0209 (2) |
C21 | 0.018 (3) | 0.013 (3) | 0.012 (2) | 0.002 (2) | −0.001 (2) | 0.000 (2) |
I21 | 0.0513 (3) | 0.0264 (2) | 0.0416 (3) | −0.0011 (2) | 0.0255 (2) | −0.0013 (2) |
N22 | 0.013 (2) | 0.012 (2) | 0.016 (2) | 0.0026 (18) | 0.0009 (17) | 0.0043 (19) |
I22 | 0.0303 (2) | 0.0396 (3) | 0.0624 (3) | 0.0061 (2) | 0.0085 (2) | 0.0208 (3) |
C23 | 0.016 (2) | 0.014 (3) | 0.015 (3) | 0.002 (2) | 0.001 (2) | −0.001 (2) |
I23 | 0.02401 (19) | 0.0337 (2) | 0.0307 (2) | −0.00208 (17) | 0.00844 (16) | 0.00421 (19) |
N24 | 0.018 (2) | 0.016 (3) | 0.016 (2) | 0.0027 (19) | 0.0031 (18) | 0.003 (2) |
I24 | 0.0325 (2) | 0.01323 (19) | 0.0291 (2) | 0.00091 (15) | 0.00048 (16) | −0.00136 (15) |
N25 | 0.015 (2) | 0.016 (3) | 0.017 (2) | −0.0025 (19) | −0.0033 (18) | −0.002 (2) |
C26 | 0.027 (3) | 0.012 (3) | 0.021 (3) | 0.005 (2) | −0.006 (2) | −0.004 (2) |
C27 | 0.024 (3) | 0.014 (3) | 0.023 (3) | 0.001 (2) | −0.008 (2) | 0.003 (2) |
C28 | 0.012 (2) | 0.014 (3) | 0.016 (3) | −0.003 (2) | 0.003 (2) | 0.001 (2) |
C29 | 0.023 (3) | 0.011 (3) | 0.023 (3) | −0.001 (2) | 0.000 (2) | −0.003 (2) |
C30 | 0.022 (3) | 0.013 (3) | 0.020 (3) | 0.003 (2) | −0.007 (2) | 0.001 (2) |
N31 | 0.018 (2) | 0.011 (2) | 0.024 (3) | −0.0010 (19) | 0.008 (2) | −0.005 (2) |
C32 | 0.022 (3) | 0.016 (3) | 0.022 (3) | 0.005 (2) | 0.006 (2) | −0.001 (2) |
C33 | 0.020 (3) | 0.015 (3) | 0.021 (3) | −0.001 (2) | 0.004 (2) | −0.004 (2) |
C34 | 0.016 (3) | 0.013 (3) | 0.018 (3) | −0.002 (2) | 0.008 (2) | 0.000 (2) |
C35 | 0.023 (3) | 0.019 (3) | 0.020 (3) | 0.003 (2) | −0.001 (2) | −0.003 (2) |
C36 | 0.021 (3) | 0.018 (3) | 0.023 (3) | −0.002 (2) | 0.002 (2) | −0.008 (2) |
N37 | 0.015 (2) | 0.015 (3) | 0.016 (2) | −0.0021 (19) | −0.0014 (18) | −0.0018 (19) |
C38 | 0.024 (3) | 0.009 (3) | 0.022 (3) | −0.001 (2) | −0.003 (2) | 0.002 (2) |
C39 | 0.017 (3) | 0.014 (3) | 0.018 (3) | −0.004 (2) | −0.003 (2) | −0.002 (2) |
C40 | 0.020 (3) | 0.012 (3) | 0.012 (2) | 0.000 (2) | 0.000 (2) | 0.000 (2) |
C41 | 0.025 (3) | 0.014 (3) | 0.018 (3) | 0.001 (2) | −0.002 (2) | 0.002 (2) |
C42 | 0.018 (3) | 0.015 (3) | 0.022 (3) | −0.004 (2) | −0.003 (2) | −0.001 (2) |
C43 | 0.013 (2) | 0.014 (3) | 0.015 (3) | −0.004 (2) | 0.002 (2) | 0.001 (2) |
N44 | 0.014 (2) | 0.011 (2) | 0.017 (2) | −0.0008 (18) | 0.0022 (17) | −0.0037 (19) |
C45 | 0.018 (3) | 0.010 (3) | 0.015 (3) | 0.000 (2) | 0.005 (2) | 0.001 (2) |
N46 | 0.020 (2) | 0.009 (2) | 0.015 (2) | −0.0020 (19) | 0.0013 (18) | 0.0000 (19) |
C47 | 0.016 (3) | 0.010 (3) | 0.015 (2) | −0.004 (2) | −0.001 (2) | 0.000 (2) |
N48 | 0.019 (2) | 0.010 (2) | 0.017 (2) | −0.0014 (19) | 0.0006 (19) | 0.0004 (19) |
N49 | 0.022 (2) | 0.019 (3) | 0.023 (3) | 0.001 (2) | 0.009 (2) | −0.002 (2) |
C50 | 0.043 (4) | 0.010 (3) | 0.039 (4) | −0.003 (3) | 0.025 (3) | −0.005 (3) |
C51 | 0.037 (4) | 0.010 (3) | 0.039 (4) | 0.002 (3) | 0.022 (3) | −0.003 (3) |
C52 | 0.018 (3) | 0.018 (3) | 0.020 (3) | 0.005 (2) | 0.005 (2) | 0.000 (2) |
C53 | 0.029 (3) | 0.021 (4) | 0.033 (3) | 0.006 (3) | 0.014 (3) | 0.005 (3) |
C54 | 0.032 (3) | 0.014 (3) | 0.036 (4) | 0.006 (3) | 0.018 (3) | 0.004 (3) |
N55 | 0.016 (2) | 0.009 (2) | 0.020 (2) | 0.0007 (18) | −0.0003 (18) | 0.0008 (19) |
C56 | 0.016 (3) | 0.024 (3) | 0.019 (3) | 0.002 (2) | 0.004 (2) | 0.004 (2) |
C57 | 0.012 (2) | 0.023 (3) | 0.023 (3) | 0.003 (2) | 0.003 (2) | −0.001 (3) |
C58 | 0.013 (2) | 0.012 (3) | 0.020 (3) | 0.001 (2) | 0.004 (2) | 0.000 (2) |
C59 | 0.020 (3) | 0.020 (3) | 0.018 (3) | 0.003 (2) | 0.006 (2) | 0.001 (2) |
C60 | 0.017 (3) | 0.020 (3) | 0.020 (3) | 0.003 (2) | 0.006 (2) | 0.002 (2) |
N61 | 0.023 (3) | 0.018 (3) | 0.014 (2) | 0.000 (2) | 0.0007 (19) | −0.001 (2) |
C62 | 0.028 (3) | 0.031 (4) | 0.019 (3) | 0.015 (3) | 0.006 (2) | 0.011 (3) |
C63 | 0.022 (3) | 0.027 (4) | 0.023 (3) | 0.012 (3) | 0.008 (2) | 0.009 (3) |
C64 | 0.021 (3) | 0.012 (3) | 0.013 (2) | 0.002 (2) | 0.001 (2) | 0.000 (2) |
C65 | 0.017 (3) | 0.015 (3) | 0.018 (3) | 0.001 (2) | −0.003 (2) | −0.001 (2) |
C66 | 0.023 (3) | 0.010 (3) | 0.016 (3) | −0.001 (2) | −0.001 (2) | −0.001 (2) |
C67 | 0.015 (3) | 0.014 (3) | 0.018 (3) | 0.001 (2) | 0.001 (2) | 0.001 (2) |
N68 | 0.017 (2) | 0.013 (3) | 0.018 (2) | 0.0011 (19) | 0.0035 (18) | 0.0015 (19) |
C69 | 0.014 (2) | 0.009 (3) | 0.016 (2) | 0.001 (2) | 0.000 (2) | 0.000 (2) |
N70 | 0.016 (2) | 0.017 (3) | 0.016 (2) | 0.0044 (19) | 0.0025 (18) | 0.0026 (19) |
C71 | 0.016 (3) | 0.015 (3) | 0.016 (3) | −0.001 (2) | 0.001 (2) | −0.001 (2) |
N72 | 0.021 (2) | 0.015 (3) | 0.016 (2) | 0.005 (2) | 0.0035 (19) | 0.002 (2) |
N73 | 0.013 (2) | 0.013 (3) | 0.026 (3) | −0.0010 (19) | 0.0010 (19) | 0.000 (2) |
C74 | 0.015 (3) | 0.010 (3) | 0.034 (3) | 0.001 (2) | −0.001 (2) | −0.001 (2) |
C75 | 0.011 (3) | 0.016 (3) | 0.033 (3) | 0.001 (2) | 0.001 (2) | 0.001 (3) |
C76 | 0.014 (3) | 0.018 (3) | 0.020 (3) | −0.003 (2) | 0.001 (2) | 0.001 (2) |
C77 | 0.020 (3) | 0.012 (3) | 0.038 (4) | −0.002 (2) | 0.003 (3) | 0.000 (3) |
C78 | 0.014 (3) | 0.015 (3) | 0.039 (4) | 0.003 (2) | −0.002 (2) | 0.003 (3) |
N79 | 0.016 (2) | 0.016 (3) | 0.018 (2) | 0.0028 (19) | −0.0018 (19) | 0.000 (2) |
C80 | 0.026 (3) | 0.013 (3) | 0.030 (3) | 0.003 (2) | −0.002 (3) | 0.000 (3) |
C81 | 0.020 (3) | 0.020 (3) | 0.029 (3) | −0.003 (2) | −0.006 (3) | −0.002 (3) |
C82 | 0.015 (3) | 0.013 (3) | 0.023 (3) | 0.003 (2) | 0.005 (2) | 0.002 (2) |
C83 | 0.016 (3) | 0.013 (3) | 0.027 (3) | 0.002 (2) | 0.006 (2) | 0.002 (2) |
C84 | 0.020 (3) | 0.020 (3) | 0.020 (3) | −0.004 (2) | 0.000 (2) | −0.003 (2) |
N85 | 0.018 (2) | 0.012 (3) | 0.032 (3) | 0.000 (2) | 0.011 (2) | 0.002 (2) |
C86 | 0.024 (3) | 0.022 (4) | 0.049 (5) | −0.003 (3) | −0.005 (3) | 0.014 (3) |
C87 | 0.028 (3) | 0.018 (4) | 0.043 (4) | −0.008 (3) | −0.010 (3) | 0.009 (3) |
C88 | 0.016 (3) | 0.013 (3) | 0.028 (3) | 0.002 (2) | 0.007 (2) | 0.004 (2) |
C89 | 0.021 (3) | 0.015 (3) | 0.028 (3) | 0.000 (2) | 0.004 (2) | 0.001 (3) |
C90 | 0.023 (3) | 0.013 (3) | 0.033 (3) | −0.003 (2) | 0.008 (3) | −0.004 (3) |
C91 | 0.014 (2) | 0.015 (3) | 0.023 (3) | 0.001 (2) | 0.004 (2) | −0.003 (2) |
N92 | 0.012 (2) | 0.015 (3) | 0.022 (2) | −0.0002 (19) | 0.0014 (19) | 0.002 (2) |
C93 | 0.014 (2) | 0.017 (3) | 0.020 (3) | −0.001 (2) | 0.003 (2) | 0.000 (2) |
N94 | 0.016 (2) | 0.013 (3) | 0.026 (3) | −0.0007 (19) | 0.005 (2) | 0.001 (2) |
C95 | 0.014 (2) | 0.017 (3) | 0.021 (3) | −0.001 (2) | 0.002 (2) | 0.004 (2) |
N96 | 0.011 (2) | 0.014 (3) | 0.028 (3) | −0.0017 (18) | 0.0019 (19) | 0.005 (2) |
N97 | 0.012 (2) | 0.012 (3) | 0.027 (3) | 0.0009 (18) | 0.0071 (19) | 0.001 (2) |
C98 | 0.019 (3) | 0.013 (3) | 0.035 (3) | 0.002 (2) | 0.012 (2) | 0.000 (3) |
C99 | 0.024 (3) | 0.010 (3) | 0.029 (3) | −0.002 (2) | 0.011 (2) | −0.001 (2) |
C100 | 0.014 (2) | 0.015 (3) | 0.019 (3) | −0.003 (2) | 0.000 (2) | −0.001 (2) |
C101 | 0.026 (3) | 0.012 (3) | 0.036 (4) | −0.004 (2) | 0.013 (3) | −0.002 (3) |
C102 | 0.023 (3) | 0.012 (3) | 0.039 (4) | −0.001 (2) | 0.015 (3) | −0.005 (3) |
N103 | 0.020 (2) | 0.023 (3) | 0.018 (2) | −0.003 (2) | 0.000 (2) | −0.010 (2) |
C104 | 0.026 (3) | 0.022 (3) | 0.021 (3) | −0.008 (3) | 0.009 (2) | −0.004 (3) |
C105 | 0.026 (3) | 0.017 (3) | 0.023 (3) | −0.006 (2) | 0.007 (2) | −0.007 (2) |
C106 | 0.019 (3) | 0.015 (3) | 0.021 (3) | −0.004 (2) | 0.001 (2) | −0.003 (2) |
C107 | 0.038 (4) | 0.057 (6) | 0.055 (5) | −0.032 (4) | 0.029 (4) | −0.042 (5) |
C108 | 0.035 (4) | 0.050 (6) | 0.057 (5) | −0.024 (4) | 0.020 (4) | −0.041 (5) |
N109 | 0.013 (2) | 0.012 (2) | 0.017 (2) | −0.0033 (18) | −0.0012 (17) | −0.0027 (19) |
C110 | 0.017 (3) | 0.019 (3) | 0.018 (3) | −0.003 (2) | 0.004 (2) | 0.000 (2) |
C111 | 0.020 (3) | 0.020 (3) | 0.017 (3) | −0.005 (2) | 0.006 (2) | −0.004 (2) |
C112 | 0.016 (2) | 0.012 (3) | 0.014 (3) | 0.000 (2) | 0.003 (2) | −0.001 (2) |
C113 | 0.025 (3) | 0.022 (3) | 0.027 (3) | −0.011 (3) | 0.012 (2) | −0.009 (3) |
C114 | 0.026 (3) | 0.019 (3) | 0.025 (3) | −0.008 (3) | 0.009 (2) | −0.011 (3) |
C115 | 0.013 (2) | 0.016 (3) | 0.016 (3) | −0.001 (2) | −0.001 (2) | 0.000 (2) |
N116 | 0.018 (2) | 0.019 (3) | 0.017 (2) | −0.002 (2) | 0.0023 (18) | −0.004 (2) |
C117 | 0.016 (3) | 0.014 (3) | 0.017 (3) | −0.002 (2) | −0.001 (2) | 0.000 (2) |
N118 | 0.016 (2) | 0.016 (3) | 0.018 (2) | −0.0037 (19) | 0.0026 (18) | −0.003 (2) |
C119 | 0.013 (2) | 0.013 (3) | 0.015 (2) | −0.003 (2) | 0.000 (2) | −0.001 (2) |
N120 | 0.016 (2) | 0.014 (2) | 0.017 (2) | −0.0023 (19) | 0.0033 (18) | −0.0040 (19) |
N121 | 0.016 (2) | 0.018 (3) | 0.020 (2) | 0.000 (2) | −0.0066 (19) | −0.003 (2) |
C122 | 0.033 (4) | 0.016 (3) | 0.039 (4) | −0.006 (3) | −0.019 (3) | 0.004 (3) |
C123 | 0.031 (4) | 0.021 (4) | 0.042 (4) | −0.008 (3) | −0.020 (3) | 0.003 (3) |
C124 | 0.015 (3) | 0.021 (3) | 0.023 (3) | 0.001 (2) | 0.000 (2) | −0.001 (3) |
C125 | 0.025 (3) | 0.019 (3) | 0.026 (3) | −0.001 (3) | −0.004 (3) | −0.002 (3) |
C126 | 0.023 (3) | 0.017 (3) | 0.030 (3) | −0.008 (3) | −0.006 (3) | −0.004 (3) |
N127 | 0.028 (3) | 0.019 (3) | 0.037 (3) | −0.002 (2) | 0.014 (2) | 0.007 (3) |
C128 | 0.045 (5) | 0.029 (5) | 0.067 (6) | −0.012 (4) | −0.012 (5) | 0.012 (4) |
C129 | 0.039 (4) | 0.023 (4) | 0.061 (6) | −0.008 (3) | −0.017 (4) | 0.014 (4) |
C130 | 0.022 (3) | 0.022 (3) | 0.025 (3) | 0.000 (3) | 0.005 (2) | 0.005 (3) |
C131 | 0.060 (6) | 0.017 (4) | 0.091 (8) | −0.005 (4) | −0.043 (6) | 0.005 (5) |
C132 | 0.055 (6) | 0.022 (4) | 0.076 (7) | 0.002 (4) | −0.027 (5) | 0.010 (4) |
N133 | 0.020 (3) | 0.017 (3) | 0.027 (3) | 0.001 (2) | −0.009 (2) | −0.002 (2) |
C134 | 0.029 (4) | 0.014 (4) | 0.078 (7) | 0.004 (3) | −0.030 (4) | 0.005 (4) |
C135 | 0.032 (4) | 0.022 (4) | 0.072 (7) | −0.001 (3) | −0.024 (4) | 0.001 (4) |
C136 | 0.024 (3) | 0.018 (3) | 0.024 (3) | 0.001 (3) | −0.006 (2) | 0.002 (3) |
C137 | 0.019 (3) | 0.019 (3) | 0.037 (4) | 0.003 (3) | −0.011 (3) | 0.003 (3) |
C138 | 0.020 (3) | 0.017 (3) | 0.042 (4) | 0.001 (3) | −0.006 (3) | 0.000 (3) |
C139 | 0.013 (3) | 0.019 (3) | 0.025 (3) | 0.000 (2) | 0.000 (2) | −0.001 (2) |
N140 | 0.015 (2) | 0.017 (3) | 0.030 (3) | −0.001 (2) | −0.002 (2) | 0.001 (2) |
C141 | 0.021 (3) | 0.017 (3) | 0.022 (3) | −0.001 (2) | 0.000 (2) | 0.003 (2) |
N142 | 0.021 (3) | 0.022 (3) | 0.025 (3) | 0.001 (2) | 0.000 (2) | 0.002 (2) |
C143 | 0.019 (3) | 0.020 (3) | 0.025 (3) | 0.002 (2) | −0.002 (2) | −0.002 (3) |
N144 | 0.019 (2) | 0.016 (3) | 0.022 (3) | 0.001 (2) | −0.004 (2) | −0.001 (2) |
N145 | 0.022 (3) | 0.018 (3) | 0.017 (2) | −0.004 (2) | 0.003 (2) | −0.004 (2) |
C146 | 0.018 (3) | 0.017 (3) | 0.019 (3) | 0.002 (2) | 0.003 (2) | 0.002 (2) |
C147 | 0.020 (3) | 0.012 (3) | 0.020 (3) | −0.002 (2) | 0.000 (2) | 0.000 (2) |
C148 | 0.025 (3) | 0.019 (3) | 0.016 (3) | −0.003 (3) | 0.001 (2) | 0.001 (2) |
C149 | 0.022 (3) | 0.034 (4) | 0.029 (3) | −0.011 (3) | 0.009 (3) | −0.013 (3) |
C150 | 0.026 (3) | 0.036 (4) | 0.027 (3) | −0.011 (3) | 0.001 (3) | −0.013 (3) |
N151 | 0.016 (2) | 0.016 (3) | 0.023 (3) | −0.004 (2) | 0.0019 (19) | 0.000 (2) |
C152 | 0.021 (3) | 0.023 (3) | 0.018 (3) | −0.005 (2) | 0.002 (2) | 0.002 (2) |
C153 | 0.023 (3) | 0.018 (3) | 0.019 (3) | −0.004 (2) | 0.004 (2) | −0.001 (2) |
C154 | 0.015 (3) | 0.014 (3) | 0.019 (3) | −0.003 (2) | −0.002 (2) | −0.001 (2) |
C155 | 0.027 (3) | 0.026 (4) | 0.022 (3) | −0.011 (3) | 0.009 (2) | −0.005 (3) |
C156 | 0.026 (3) | 0.031 (4) | 0.019 (3) | −0.010 (3) | 0.006 (2) | −0.011 (3) |
N157 | 0.029 (3) | 0.025 (3) | 0.030 (3) | −0.008 (2) | 0.015 (2) | 0.002 (2) |
C158 | 0.047 (5) | 0.033 (5) | 0.052 (5) | −0.026 (4) | 0.027 (4) | −0.015 (4) |
C159 | 0.054 (5) | 0.034 (5) | 0.046 (5) | −0.020 (4) | 0.032 (4) | −0.017 (4) |
C160 | 0.021 (3) | 0.027 (4) | 0.021 (3) | −0.003 (3) | 0.007 (2) | 0.001 (3) |
C161 | 0.043 (4) | 0.024 (4) | 0.045 (4) | −0.015 (3) | 0.024 (3) | −0.013 (3) |
C162 | 0.049 (5) | 0.028 (4) | 0.038 (4) | −0.011 (3) | 0.027 (4) | −0.004 (3) |
C163 | 0.021 (3) | 0.019 (3) | 0.015 (3) | −0.005 (2) | 0.001 (2) | −0.002 (2) |
N164 | 0.019 (2) | 0.018 (3) | 0.018 (2) | −0.004 (2) | −0.0010 (19) | −0.001 (2) |
C165 | 0.019 (3) | 0.019 (3) | 0.014 (3) | −0.001 (2) | −0.001 (2) | 0.000 (2) |
N166 | 0.021 (2) | 0.020 (3) | 0.020 (2) | −0.006 (2) | 0.0028 (19) | −0.002 (2) |
C167 | 0.022 (3) | 0.022 (3) | 0.019 (3) | −0.004 (2) | 0.004 (2) | −0.002 (2) |
N168 | 0.021 (2) | 0.021 (3) | 0.020 (2) | −0.008 (2) | 0.002 (2) | −0.003 (2) |
N169 | 0.016 (2) | 0.013 (3) | 0.018 (2) | 0.0012 (19) | 0.0000 (18) | 0.0017 (19) |
C170 | 0.019 (3) | 0.014 (3) | 0.027 (3) | −0.001 (2) | 0.004 (2) | 0.000 (2) |
C171 | 0.016 (3) | 0.009 (3) | 0.027 (3) | −0.001 (2) | 0.000 (2) | 0.001 (2) |
C172 | 0.017 (3) | 0.011 (3) | 0.020 (3) | 0.000 (2) | 0.003 (2) | −0.002 (2) |
C173 | 0.024 (3) | 0.010 (3) | 0.027 (3) | 0.000 (2) | −0.003 (2) | 0.000 (2) |
C174 | 0.020 (3) | 0.014 (3) | 0.028 (3) | −0.005 (2) | −0.006 (2) | −0.001 (2) |
N175 | 0.017 (2) | 0.013 (2) | 0.018 (2) | −0.0008 (19) | −0.0008 (18) | 0.0011 (19) |
C176 | 0.027 (3) | 0.010 (3) | 0.021 (3) | 0.001 (2) | −0.002 (2) | 0.003 (2) |
C177 | 0.025 (3) | 0.015 (3) | 0.024 (3) | 0.003 (2) | 0.001 (2) | 0.000 (2) |
C178 | 0.015 (2) | 0.012 (3) | 0.015 (3) | −0.001 (2) | 0.003 (2) | 0.000 (2) |
C179 | 0.020 (3) | 0.013 (3) | 0.024 (3) | 0.000 (2) | 0.007 (2) | −0.002 (2) |
C180 | 0.019 (3) | 0.018 (3) | 0.020 (3) | 0.005 (2) | 0.000 (2) | 0.005 (2) |
N181 | 0.022 (2) | 0.009 (2) | 0.023 (3) | 0.0002 (19) | 0.006 (2) | −0.001 (2) |
C182 | 0.038 (4) | 0.016 (3) | 0.025 (3) | 0.004 (3) | −0.005 (3) | −0.005 (3) |
C183 | 0.033 (3) | 0.014 (3) | 0.023 (3) | 0.006 (3) | −0.006 (3) | −0.002 (3) |
C184 | 0.018 (3) | 0.012 (3) | 0.022 (3) | 0.001 (2) | 0.006 (2) | 0.000 (2) |
C185 | 0.020 (3) | 0.015 (3) | 0.019 (3) | 0.002 (2) | 0.004 (2) | 0.001 (2) |
C186 | 0.023 (3) | 0.008 (3) | 0.027 (3) | 0.005 (2) | 0.006 (2) | 0.003 (2) |
C187 | 0.015 (3) | 0.012 (3) | 0.021 (3) | 0.001 (2) | 0.006 (2) | 0.000 (2) |
N188 | 0.018 (2) | 0.012 (2) | 0.018 (2) | 0.0013 (19) | 0.0027 (19) | −0.001 (2) |
C189 | 0.013 (2) | 0.013 (3) | 0.016 (3) | 0.000 (2) | 0.004 (2) | 0.001 (2) |
N190 | 0.016 (2) | 0.009 (2) | 0.018 (2) | 0.0007 (18) | 0.0020 (18) | 0.0004 (19) |
C191 | 0.017 (3) | 0.013 (3) | 0.014 (2) | 0.003 (2) | 0.005 (2) | 0.002 (2) |
N192 | 0.019 (2) | 0.011 (2) | 0.016 (2) | 0.0018 (19) | 0.0022 (18) | −0.0003 (19) |
C201 | 0.082 (7) | 0.020 (4) | 0.042 (5) | 0.003 (4) | 0.031 (5) | 0.000 (3) |
C202 | 0.069 (6) | 0.018 (4) | 0.058 (5) | −0.004 (4) | 0.033 (5) | −0.001 (4) |
C203 | 0.053 (5) | 0.021 (4) | 0.035 (4) | −0.003 (3) | 0.024 (3) | −0.003 (3) |
C204 | 0.043 (4) | 0.031 (4) | 0.054 (5) | −0.009 (3) | 0.025 (4) | −0.001 (4) |
C205 | 0.040 (4) | 0.031 (4) | 0.041 (4) | 0.006 (3) | 0.023 (3) | 0.002 (3) |
C206 | 0.033 (4) | 0.022 (4) | 0.031 (4) | −0.001 (3) | 0.010 (3) | −0.004 (3) |
C207 | 0.045 (4) | 0.020 (4) | 0.048 (5) | 0.015 (3) | 0.010 (4) | 0.001 (3) |
C208 | 0.053 (5) | 0.017 (4) | 0.058 (5) | 0.009 (3) | −0.001 (4) | −0.009 (4) |
C209 | 0.042 (4) | 0.017 (4) | 0.043 (4) | 0.000 (3) | 0.006 (3) | 0.001 (3) |
C210 | 0.038 (4) | 0.019 (3) | 0.032 (4) | 0.005 (3) | 0.016 (3) | 0.000 (3) |
C211 | 0.039 (4) | 0.015 (3) | 0.028 (3) | 0.006 (3) | 0.016 (3) | 0.002 (3) |
C212 | 0.044 (4) | 0.020 (3) | 0.028 (3) | 0.002 (3) | 0.016 (3) | −0.002 (3) |
C213 | 0.102 (10) | 0.030 (5) | 0.092 (9) | −0.005 (6) | 0.059 (8) | 0.007 (5) |
C214 | 0.033 (4) | 0.031 (4) | 0.034 (4) | 0.002 (3) | 0.014 (3) | 0.000 (3) |
C215 | 0.038 (4) | 0.026 (4) | 0.040 (4) | 0.001 (3) | 0.012 (3) | −0.003 (3) |
O216 | 0.047 (3) | 0.022 (3) | 0.047 (3) | 0.007 (2) | 0.019 (3) | 0.001 (2) |
O217 | 0.093 (6) | 0.031 (4) | 0.067 (5) | 0.025 (4) | 0.034 (4) | 0.013 (3) |
O218 | 0.048 (4) | 0.025 (3) | 0.069 (5) | −0.001 (3) | −0.002 (3) | −0.008 (3) |
C219 | 0.049 (5) | 0.022 (4) | 0.040 (4) | 0.001 (3) | 0.018 (4) | 0.003 (3) |
C220 | 0.040 (4) | 0.022 (4) | 0.042 (4) | 0.005 (3) | 0.022 (3) | 0.002 (3) |
C221 | 0.030 (3) | 0.029 (4) | 0.031 (3) | 0.000 (3) | 0.017 (3) | 0.004 (3) |
C222 | 0.036 (4) | 0.037 (4) | 0.027 (3) | 0.004 (3) | 0.014 (3) | 0.007 (3) |
C223 | 0.039 (4) | 0.038 (4) | 0.024 (3) | −0.004 (3) | 0.012 (3) | 0.002 (3) |
C224 | 0.039 (4) | 0.024 (4) | 0.025 (3) | −0.009 (3) | 0.011 (3) | 0.000 (3) |
C225 | 0.056 (5) | 0.024 (4) | 0.029 (4) | −0.012 (3) | 0.015 (3) | −0.004 (3) |
C226 | 0.065 (5) | 0.019 (4) | 0.035 (4) | 0.004 (3) | 0.028 (4) | 0.002 (3) |
C227 | 0.049 (4) | 0.015 (3) | 0.043 (4) | 0.005 (3) | 0.032 (4) | 0.006 (3) |
C228 | 0.042 (4) | 0.018 (3) | 0.030 (3) | −0.001 (3) | 0.021 (3) | 0.005 (3) |
C229 | 0.034 (3) | 0.022 (3) | 0.023 (3) | −0.003 (3) | 0.016 (3) | 0.005 (3) |
C230 | 0.030 (3) | 0.025 (4) | 0.026 (3) | −0.001 (3) | 0.012 (3) | 0.002 (3) |
C231 | 0.054 (5) | 0.023 (4) | 0.045 (5) | 0.007 (3) | 0.023 (4) | 0.006 (3) |
C232 | 0.045 (4) | 0.034 (4) | 0.033 (4) | −0.016 (3) | 0.017 (3) | 0.000 (3) |
C233 | 0.033 (4) | 0.031 (4) | 0.040 (4) | 0.003 (3) | 0.013 (3) | 0.004 (3) |
O234 | 0.039 (3) | 0.019 (3) | 0.033 (3) | −0.002 (2) | 0.011 (2) | −0.001 (2) |
O235 | 0.066 (4) | 0.018 (3) | 0.053 (4) | −0.007 (3) | 0.012 (3) | −0.001 (3) |
O236 | 0.046 (3) | 0.024 (3) | 0.069 (4) | 0.008 (3) | 0.034 (3) | 0.011 (3) |
C237 | 0.035 (4) | 0.052 (6) | 0.042 (5) | −0.005 (4) | 0.003 (3) | 0.004 (4) |
C238 | 0.038 (4) | 0.064 (7) | 0.034 (4) | −0.005 (4) | 0.004 (3) | −0.002 (4) |
C239 | 0.032 (4) | 0.045 (5) | 0.033 (4) | −0.002 (3) | 0.010 (3) | 0.004 (4) |
C240 | 0.037 (4) | 0.055 (6) | 0.038 (4) | −0.004 (4) | 0.017 (3) | 0.004 (4) |
C241 | 0.039 (4) | 0.043 (5) | 0.041 (4) | −0.010 (4) | 0.017 (3) | 0.001 (4) |
C242 | 0.030 (3) | 0.034 (4) | 0.030 (3) | −0.005 (3) | 0.013 (3) | −0.007 (3) |
C243 | 0.042 (4) | 0.044 (5) | 0.043 (5) | −0.015 (4) | 0.014 (4) | −0.007 (4) |
C244 | 0.061 (6) | 0.040 (5) | 0.049 (5) | −0.023 (4) | 0.024 (4) | −0.019 (4) |
C245 | 0.051 (5) | 0.041 (5) | 0.045 (5) | 0.009 (4) | 0.028 (4) | 0.004 (4) |
C246 | 0.033 (4) | 0.036 (4) | 0.035 (4) | 0.005 (3) | 0.011 (3) | 0.004 (3) |
C247 | 0.027 (3) | 0.027 (4) | 0.031 (3) | 0.002 (3) | 0.009 (3) | 0.003 (3) |
C248 | 0.028 (3) | 0.031 (4) | 0.034 (4) | 0.000 (3) | 0.009 (3) | 0.004 (3) |
C249 | 0.041 (5) | 0.092 (9) | 0.033 (4) | −0.004 (5) | 0.005 (4) | 0.011 (5) |
C250 | 0.025 (3) | 0.043 (5) | 0.044 (4) | 0.002 (3) | 0.007 (3) | −0.007 (4) |
C251 | 0.036 (4) | 0.061 (6) | 0.052 (5) | 0.005 (4) | 0.028 (4) | 0.010 (5) |
O252 | 0.027 (3) | 0.047 (4) | 0.038 (3) | −0.008 (2) | 0.007 (2) | 0.005 (3) |
O253 | 0.043 (4) | 0.086 (6) | 0.054 (4) | −0.023 (4) | −0.004 (3) | 0.015 (4) |
O254 | 0.077 (5) | 0.048 (4) | 0.065 (5) | 0.004 (4) | 0.045 (4) | −0.005 (4) |
C255 | 0.025 (3) | 0.034 (4) | 0.027 (3) | 0.000 (3) | 0.005 (3) | −0.003 (3) |
C256 | 0.021 (3) | 0.057 (5) | 0.023 (3) | −0.001 (3) | 0.004 (3) | −0.005 (3) |
C257 | 0.016 (3) | 0.042 (5) | 0.033 (4) | 0.002 (3) | 0.005 (3) | 0.002 (3) |
C258 | 0.028 (4) | 0.068 (7) | 0.034 (4) | 0.012 (4) | 0.003 (3) | 0.013 (4) |
C259 | 0.038 (4) | 0.075 (7) | 0.030 (4) | 0.019 (5) | 0.003 (3) | 0.016 (4) |
C260 | 0.043 (5) | 0.056 (6) | 0.051 (5) | 0.016 (4) | 0.016 (4) | 0.029 (5) |
C261 | 0.059 (6) | 0.076 (8) | 0.059 (6) | 0.018 (6) | 0.032 (5) | 0.039 (6) |
C262 | 0.065 (6) | 0.067 (8) | 0.063 (7) | 0.014 (6) | 0.043 (6) | 0.028 (6) |
C263 | 0.039 (4) | 0.037 (5) | 0.062 (6) | 0.003 (4) | 0.022 (4) | 0.015 (4) |
C264 | 0.027 (3) | 0.027 (4) | 0.051 (5) | −0.004 (3) | 0.012 (3) | 0.012 (3) |
C265 | 0.027 (3) | 0.031 (4) | 0.044 (4) | 0.002 (3) | 0.008 (3) | 0.016 (3) |
C266 | 0.026 (3) | 0.029 (4) | 0.038 (4) | 0.005 (3) | 0.005 (3) | 0.009 (3) |
C267 | 0.031 (4) | 0.080 (7) | 0.031 (4) | −0.013 (4) | 0.013 (3) | −0.012 (4) |
C268 | 0.077 (8) | 0.050 (7) | 0.075 (7) | 0.020 (6) | 0.029 (6) | 0.040 (6) |
C269 | 0.024 (3) | 0.023 (4) | 0.048 (4) | −0.006 (3) | −0.001 (3) | 0.000 (3) |
O270 | 0.024 (2) | 0.038 (3) | 0.033 (3) | −0.004 (2) | 0.001 (2) | 0.004 (2) |
O271 | 0.037 (3) | 0.061 (4) | 0.027 (3) | −0.004 (3) | 0.007 (2) | −0.002 (3) |
O272 | 0.041 (4) | 0.061 (5) | 0.080 (5) | 0.014 (3) | 0.031 (4) | 0.013 (4) |
C273 | 0.053 (6) | 0.095 (10) | 0.057 (6) | 0.010 (6) | 0.029 (5) | 0.007 (6) |
C274 | 0.078 (8) | 0.077 (9) | 0.047 (6) | 0.023 (7) | 0.031 (5) | 0.011 (6) |
C275 | 0.061 (6) | 0.070 (8) | 0.043 (5) | 0.019 (6) | 0.012 (5) | 0.011 (5) |
C276 | 0.073 (8) | 0.084 (10) | 0.051 (6) | 0.022 (7) | −0.002 (6) | 0.010 (6) |
C277 | 0.051 (6) | 0.082 (10) | 0.078 (9) | 0.002 (6) | −0.001 (6) | −0.012 (7) |
C278 | 0.060 (7) | 0.057 (7) | 0.080 (8) | −0.012 (6) | 0.012 (6) | 0.004 (6) |
C279 | 0.057 (7) | 0.096 (12) | 0.105 (12) | −0.019 (8) | 0.022 (7) | 0.006 (10) |
C280 | 0.072 (9) | 0.120 (15) | 0.096 (11) | −0.013 (9) | 0.049 (8) | 0.020 (10) |
C281 | 0.072 (8) | 0.099 (12) | 0.068 (8) | 0.004 (8) | 0.030 (6) | 0.030 (8) |
C282 | 0.046 (5) | 0.068 (7) | 0.050 (5) | −0.001 (5) | 0.012 (4) | 0.018 (5) |
C283 | 0.045 (5) | 0.060 (7) | 0.055 (6) | 0.002 (5) | 0.013 (4) | 0.018 (5) |
C284 | 0.045 (5) | 0.081 (9) | 0.058 (6) | 0.013 (5) | 0.019 (5) | 0.021 (6) |
C285 | 0.100 (11) | 0.095 (12) | 0.061 (8) | 0.010 (9) | 0.037 (7) | 0.021 (8) |
C286 | 0.078 (9) | 0.068 (9) | 0.096 (11) | −0.016 (7) | 0.011 (8) | 0.001 (8) |
C287 | 0.055 (6) | 0.077 (9) | 0.057 (6) | 0.006 (6) | 0.017 (5) | 0.006 (6) |
O288 | 0.041 (4) | 0.089 (6) | 0.058 (4) | 0.010 (4) | 0.019 (3) | 0.018 (4) |
O289 | 0.065 (6) | 0.118 (9) | 0.081 (6) | 0.003 (6) | 0.043 (5) | 0.012 (6) |
O290 | 0.108 (9) | 0.124 (11) | 0.069 (6) | −0.006 (8) | 0.048 (6) | 0.010 (6) |
C90A | 0.079 (9) | 0.118 (14) | 0.048 (6) | −0.054 (9) | −0.001 (6) | −0.006 (7) |
C91A | 0.032 (5) | 0.20 (2) | 0.033 (5) | −0.006 (8) | 0.009 (4) | 0.011 (8) |
C92A | 0.072 (8) | 0.127 (14) | 0.039 (6) | 0.043 (9) | 0.025 (5) | 0.021 (7) |
C93A | 0.065 (8) | 0.178 (19) | 0.040 (6) | 0.062 (10) | 0.029 (5) | 0.027 (8) |
C94A | 0.037 (5) | 0.126 (13) | 0.033 (5) | 0.008 (6) | 0.007 (4) | 0.011 (6) |
C95A | 0.068 (8) | 0.149 (17) | 0.044 (6) | −0.043 (10) | −0.003 (6) | 0.009 (8) |
C90B | 0.076 (7) | 0.058 (7) | 0.033 (4) | 0.008 (5) | 0.029 (4) | −0.007 (4) |
C91B | 0.034 (4) | 0.054 (5) | 0.025 (3) | −0.008 (4) | 0.008 (3) | −0.003 (3) |
C92B | 0.054 (6) | 0.074 (8) | 0.060 (6) | 0.010 (5) | 0.025 (5) | 0.041 (6) |
C93B | 0.035 (5) | 0.121 (12) | 0.046 (5) | 0.002 (6) | 0.011 (4) | 0.035 (7) |
C94B | 0.087 (9) | 0.135 (15) | 0.041 (5) | −0.071 (10) | 0.023 (6) | −0.012 (7) |
C95B | 0.147 (14) | 0.035 (6) | 0.053 (6) | −0.020 (7) | 0.052 (8) | −0.014 (5) |
C90C | 0.061 (7) | 0.085 (10) | 0.105 (11) | 0.012 (7) | 0.040 (7) | 0.024 (9) |
C91C | 0.074 (8) | 0.077 (10) | 0.108 (12) | 0.025 (8) | 0.038 (8) | 0.028 (9) |
C92C | 0.066 (8) | 0.113 (14) | 0.062 (8) | −0.001 (8) | 0.010 (6) | 0.010 (8) |
C93C | 0.115 (13) | 0.053 (8) | 0.079 (9) | 0.001 (8) | 0.012 (9) | 0.000 (7) |
C94C | 0.131 (15) | 0.065 (9) | 0.073 (9) | 0.023 (9) | 0.013 (9) | −0.014 (7) |
C95C | 0.046 (6) | 0.078 (9) | 0.081 (9) | 0.005 (6) | 0.004 (6) | −0.018 (7) |
C90D | 0.044 (5) | 0.056 (6) | 0.034 (4) | −0.010 (4) | 0.006 (3) | 0.008 (4) |
C91D | 0.057 (6) | 0.043 (6) | 0.049 (5) | 0.009 (4) | 0.015 (4) | 0.010 (4) |
C92D | 0.058 (5) | 0.030 (4) | 0.044 (5) | 0.000 (4) | 0.012 (4) | 0.000 (4) |
C93D | 0.053 (5) | 0.043 (5) | 0.028 (4) | 0.007 (4) | 0.006 (3) | 0.007 (4) |
C94D | 0.052 (5) | 0.039 (5) | 0.039 (4) | 0.004 (4) | 0.013 (4) | 0.003 (4) |
C95D | 0.047 (5) | 0.050 (6) | 0.040 (4) | −0.008 (4) | 0.014 (4) | −0.008 (4) |
C90E | 0.053 (5) | 0.031 (5) | 0.040 (4) | 0.002 (4) | 0.001 (4) | 0.011 (4) |
C91E | 0.067 (6) | 0.052 (6) | 0.033 (4) | −0.016 (5) | 0.011 (4) | −0.001 (4) |
C92E | 0.057 (5) | 0.041 (5) | 0.052 (5) | −0.010 (4) | 0.025 (4) | −0.013 (4) |
C93E | 0.039 (4) | 0.027 (4) | 0.067 (6) | 0.003 (3) | 0.024 (4) | 0.007 (4) |
C94E | 0.027 (3) | 0.036 (4) | 0.033 (4) | −0.004 (3) | 0.004 (3) | 0.002 (3) |
C95E | 0.033 (4) | 0.024 (4) | 0.041 (4) | 0.000 (3) | 0.007 (3) | −0.004 (3) |
C90F | 0.058 (6) | 0.086 (10) | 0.055 (6) | 0.012 (6) | 0.014 (5) | 0.004 (6) |
C91F | 0.063 (8) | 0.088 (11) | 0.082 (9) | 0.009 (7) | 0.003 (7) | 0.018 (8) |
C92F | 0.058 (7) | 0.088 (11) | 0.071 (8) | 0.007 (7) | −0.002 (6) | −0.003 (8) |
C93F | 0.069 (8) | 0.117 (14) | 0.054 (7) | 0.015 (9) | 0.000 (6) | −0.002 (8) |
C94F | 0.110 (12) | 0.083 (11) | 0.061 (8) | 0.026 (9) | 0.011 (8) | 0.012 (7) |
C95F | 0.093 (11) | 0.104 (13) | 0.058 (8) | 0.026 (10) | 0.016 (7) | 0.007 (8) |
C90G | 0.141 (19) | 0.14 (2) | 0.106 (15) | −0.008 (16) | 0.007 (14) | −0.028 (14) |
C91G | 0.095 (12) | 0.144 (19) | 0.108 (14) | −0.040 (13) | 0.011 (11) | −0.004 (13) |
C92G | 0.111 (15) | 0.19 (2) | 0.115 (16) | −0.040 (16) | 0.001 (13) | 0.026 (17) |
C93G | 0.17 (2) | 0.25 (3) | 0.103 (16) | −0.03 (2) | 0.016 (16) | 0.02 (2) |
C94G | 0.22 (3) | 0.23 (3) | 0.084 (15) | −0.01 (3) | −0.023 (17) | 0.017 (19) |
C95G | 0.24 (3) | 0.21 (3) | 0.14 (2) | −0.03 (3) | 0.09 (2) | 0.00 (2) |
C90H | 0.13 (3) | 0.16 (3) | 0.17 (3) | −0.03 (2) | 0.03 (2) | 0.05 (3) |
C91H | 0.09 (2) | 0.23 (4) | 0.15 (3) | 0.00 (3) | 0.00 (2) | −0.03 (3) |
C92H | 0.14 (3) | 0.17 (3) | 0.16 (3) | 0.10 (2) | 0.06 (2) | 0.06 (2) |
C93H | 0.18 (3) | 0.086 (19) | 0.13 (2) | 0.00 (2) | −0.01 (2) | 0.005 (19) |
C94H | 0.20 (4) | 0.18 (3) | 0.070 (18) | −0.01 (3) | 0.00 (2) | 0.00 (2) |
C95H | 0.17 (3) | 0.18 (3) | 0.13 (3) | −0.04 (3) | 0.03 (2) | 0.03 (3) |
C90I | 0.18 (2) | 0.12 (2) | 0.17 (2) | −0.024 (18) | 0.04 (2) | −0.020 (19) |
C91I | 0.20 (3) | 0.20 (3) | 0.19 (3) | −0.04 (3) | 0.01 (3) | −0.06 (2) |
C92I | 0.080 (13) | 0.26 (3) | 0.17 (2) | 0.00 (2) | −0.011 (15) | 0.01 (2) |
C93I | 0.086 (14) | 0.13 (2) | 0.33 (3) | 0.022 (14) | 0.02 (2) | 0.12 (2) |
C94I | 0.22 (3) | 0.17 (3) | 0.23 (3) | 0.06 (2) | 0.12 (2) | 0.04 (2) |
C95I | 0.21 (3) | 0.22 (3) | 0.15 (2) | 0.09 (2) | 0.07 (2) | 0.03 (2) |
C90K | 0.043 (19) | 0.14 (4) | 0.10 (3) | 0.02 (2) | 0.00 (2) | −0.03 (3) |
C91K | 0.06 (2) | 0.17 (4) | 0.05 (2) | 0.02 (2) | 0.017 (17) | −0.04 (2) |
C92K | 0.028 (13) | 0.10 (3) | 0.042 (17) | −0.011 (15) | 0.012 (11) | −0.002 (17) |
C93K | 0.06 (2) | 0.11 (3) | 0.09 (3) | −0.02 (2) | 0.019 (19) | 0.02 (2) |
C94K | 0.07 (2) | 0.07 (2) | 0.09 (3) | −0.015 (19) | 0.030 (19) | −0.02 (2) |
C95K | 0.018 (11) | 0.09 (2) | 0.033 (13) | −0.021 (12) | 0.016 (10) | −0.040 (14) |
C90L | 0.09 (2) | 0.14 (3) | 0.058 (16) | 0.04 (2) | 0.016 (15) | 0.017 (19) |
C91L | 0.075 (19) | 0.12 (3) | 0.09 (2) | 0.05 (2) | 0.025 (16) | 0.03 (2) |
C92L | 0.08 (2) | 0.16 (3) | 0.11 (2) | 0.02 (2) | 0.059 (18) | 0.01 (2) |
C93L | 0.11 (2) | 0.10 (3) | 0.10 (2) | 0.00 (2) | 0.057 (19) | 0.00 (2) |
C94L | 0.077 (17) | 0.11 (2) | 0.045 (13) | 0.021 (18) | 0.016 (12) | 0.002 (15) |
C95L | 0.075 (17) | 0.15 (3) | 0.037 (12) | 0.035 (19) | 0.024 (11) | 0.013 (15) |
C90M | 0.106 (14) | 0.133 (19) | 0.128 (17) | −0.007 (14) | −0.001 (13) | 0.019 (15) |
C91M | 0.124 (18) | 0.14 (2) | 0.20 (2) | −0.027 (16) | −0.054 (17) | 0.053 (19) |
C92M | 0.100 (16) | 0.22 (3) | 0.16 (2) | −0.055 (18) | 0.002 (16) | 0.03 (2) |
C93M | 0.086 (13) | 0.20 (3) | 0.17 (2) | −0.017 (16) | 0.009 (15) | 0.03 (2) |
C94M | 0.16 (2) | 0.17 (3) | 0.17 (2) | 0.00 (2) | 0.008 (19) | 0.04 (2) |
C95M | 0.123 (18) | 0.15 (2) | 0.18 (2) | 0.004 (17) | 0.042 (17) | 0.031 (19) |
C90J | 0.15 (3) | 0.12 (2) | 0.053 (13) | −0.07 (2) | 0.008 (15) | 0.023 (14) |
C91J | 0.096 (17) | 0.11 (2) | 0.037 (9) | −0.004 (15) | −0.002 (10) | −0.006 (11) |
C92J | 0.067 (12) | 0.13 (2) | 0.057 (11) | −0.027 (13) | 0.034 (10) | 0.004 (13) |
C93J | 0.051 (11) | 0.12 (2) | 0.089 (16) | −0.023 (13) | 0.018 (11) | −0.008 (16) |
C94J | 0.071 (14) | 0.16 (3) | 0.065 (13) | −0.035 (16) | 0.031 (11) | −0.039 (16) |
C95J | 0.062 (13) | 0.17 (3) | 0.049 (11) | −0.041 (15) | 0.026 (9) | 0.010 (14) |
N1—C6 | 1.323 (9) | C213—H21B | 0.9800 |
N1—C2 | 1.347 (9) | C213—H21C | 0.9800 |
N1—Zn1 | 2.060 (6) | C214—H21D | 0.9800 |
I1—Zn1 | 2.5509 (10) | C214—H21E | 0.9800 |
Zn1—N181i | 2.094 (5) | C214—H21F | 0.9800 |
Zn1—I2 | 2.5422 (10) | C215—H21G | 0.9800 |
C2—C3 | 1.379 (10) | C215—H21H | 0.9800 |
C2—H2 | 0.9500 | C215—H21I | 0.9800 |
Zn2—N133ii | 2.073 (5) | C219—O235 | 1.196 (11) |
Zn2—N7 | 2.092 (5) | C219—O234 | 1.366 (10) |
Zn2—I4 | 2.5368 (12) | C219—C220 | 1.533 (12) |
Zn2—I3 | 2.5463 (12) | C220—C221 | 1.520 (11) |
C3—C4 | 1.393 (9) | C220—C231 | 1.528 (11) |
C3—H3 | 0.9500 | C220—H220 | 1.0000 |
Zn3—N25 | 2.070 (5) | C221—C222 | 1.515 (11) |
Zn3—N13 | 2.076 (5) | C221—C230 | 1.526 (10) |
Zn3—I5 | 2.5218 (9) | C221—H221 | 1.0000 |
Zn3—I6 | 2.5628 (10) | C222—C223 | 1.533 (12) |
C4—C5 | 1.399 (9) | C222—H22A | 0.9900 |
C4—C19 | 1.480 (9) | C222—H22B | 0.9900 |
Zn4—N31 | 2.059 (5) | C223—C224 | 1.560 (11) |
Zn4—N49 | 2.069 (6) | C223—H22C | 0.9900 |
Zn4—I7 | 2.5409 (10) | C223—H22D | 0.9900 |
Zn4—I8 | 2.5577 (10) | C224—C225 | 1.491 (12) |
C5—C6 | 1.384 (10) | C224—C229 | 1.531 (10) |
C5—H5 | 0.9500 | C224—C232 | 1.556 (10) |
Zn5—N37 | 2.066 (5) | C225—C226 | 1.324 (13) |
Zn5—N109iii | 2.079 (5) | C225—H225 | 0.9500 |
Zn5—I10 | 2.5402 (10) | C226—C227 | 1.458 (13) |
Zn5—I9 | 2.5455 (10) | C226—H226 | 0.9500 |
C6—H6 | 0.9500 | C227—O236 | 1.231 (11) |
Zn6—N55 | 2.064 (5) | C227—C228 | 1.497 (10) |
Zn6—N73 | 2.067 (5) | C228—C229 | 1.335 (11) |
Zn6—I12 | 2.5054 (10) | C228—C233 | 1.516 (11) |
Zn6—I11 | 2.5621 (11) | C229—C230 | 1.495 (10) |
N7—C8 | 1.329 (10) | C230—O234 | 1.450 (9) |
N7—C12 | 1.338 (9) | C230—H230 | 1.0000 |
Zn7—N145 | 2.070 (6) | C231—H23A | 0.9800 |
Zn7—N79 | 2.072 (5) | C231—H23B | 0.9800 |
Zn7—I13 | 2.5237 (10) | C231—H23C | 0.9800 |
Zn7—I14 | 2.5506 (10) | C232—H23D | 0.9800 |
C8—C9 | 1.387 (10) | C232—H23E | 0.9800 |
C8—H8 | 0.9500 | C232—H23F | 0.9800 |
Zn8—N97 | 2.056 (5) | C233—H23G | 0.9800 |
Zn8—N85 | 2.069 (6) | C233—H23H | 0.9800 |
Zn8—I16 | 2.5503 (10) | C233—H23I | 0.9800 |
Zn8—I15 | 2.5589 (10) | C237—O253 | 1.180 (12) |
C9—C10 | 1.384 (9) | C237—O252 | 1.354 (11) |
C9—H9 | 0.9500 | C237—C238 | 1.533 (14) |
Zn9—N121 | 2.064 (5) | C238—C239 | 1.516 (12) |
Zn9—N103 | 2.070 (5) | C238—C249 | 1.533 (13) |
Zn9—I18 | 2.5322 (10) | C238—H238 | 1.0000 |
Zn9—I17 | 2.5577 (10) | C239—C240 | 1.517 (11) |
C10—C11 | 1.393 (10) | C239—C248 | 1.527 (11) |
C10—C21 | 1.483 (8) | C239—H239 | 1.0000 |
Zn10—N151 | 2.064 (5) | C240—C241 | 1.536 (13) |
Zn10—N169 | 2.076 (5) | C240—H24A | 0.9900 |
Zn10—I20 | 2.4986 (10) | C240—H24B | 0.9900 |
Zn10—I19 | 2.5684 (10) | C241—C242 | 1.555 (11) |
C11—C12 | 1.385 (9) | C241—H24C | 0.9900 |
C11—H11 | 0.9500 | C241—H24D | 0.9900 |
Zn11—N157 | 2.066 (6) | C242—C243 | 1.497 (12) |
Zn11—N127iv | 2.078 (6) | C242—C247 | 1.531 (10) |
Zn11—I22 | 2.5385 (12) | C242—C250 | 1.560 (12) |
Zn11—I21 | 2.5498 (12) | C243—C244 | 1.302 (14) |
C12—H12 | 0.9500 | C243—H243 | 0.9500 |
Zn12—N175 | 2.056 (5) | C244—C245 | 1.480 (14) |
Zn12—N61v | 2.068 (6) | C244—H244 | 0.9500 |
Zn12—I23 | 2.5264 (10) | C245—O254 | 1.227 (12) |
Zn12—I24 | 2.5525 (10) | C245—C246 | 1.469 (13) |
N13—C14 | 1.329 (10) | C246—C247 | 1.341 (11) |
N13—C18 | 1.338 (8) | C246—C251 | 1.522 (12) |
C14—C15 | 1.374 (10) | C247—C248 | 1.509 (11) |
C14—H14 | 0.9500 | C248—O252 | 1.452 (9) |
C15—C16 | 1.395 (9) | C248—H248 | 1.0000 |
C15—H15 | 0.9500 | C249—H24E | 0.9800 |
C16—C17 | 1.382 (9) | C249—H24F | 0.9800 |
C16—C23 | 1.480 (8) | C249—H24G | 0.9800 |
C17—C18 | 1.394 (9) | C250—H25A | 0.9800 |
C17—H17 | 0.9500 | C250—H25B | 0.9800 |
C18—H18 | 0.9500 | C250—H25C | 0.9800 |
C19—N24 | 1.334 (8) | C251—H25D | 0.9800 |
C19—N20 | 1.340 (8) | C251—H25E | 0.9800 |
N20—C21 | 1.336 (8) | C251—H25F | 0.9800 |
C21—N22 | 1.341 (8) | C255—O271 | 1.187 (10) |
N22—C23 | 1.352 (8) | C255—O270 | 1.375 (10) |
C23—N24 | 1.327 (8) | C255—C256 | 1.526 (9) |
N25—C30 | 1.330 (9) | C256—C267 | 1.508 (14) |
N25—C26 | 1.341 (8) | C256—C257 | 1.522 (11) |
C26—C27 | 1.381 (9) | C256—H256 | 1.0000 |
C26—H26 | 0.9500 | C257—C266 | 1.527 (11) |
C27—C28 | 1.377 (9) | C257—C258 | 1.537 (10) |
C27—H27 | 0.9500 | C257—H257 | 1.0000 |
C28—C29 | 1.377 (9) | C258—C259 | 1.523 (13) |
C28—C43 | 1.491 (8) | C258—H25G | 0.9900 |
C29—C30 | 1.398 (9) | C258—H25H | 0.9900 |
C29—H29 | 0.9500 | C259—C260 | 1.564 (15) |
C30—H30 | 0.9500 | C259—H25I | 0.9900 |
N31—C36 | 1.338 (9) | C259—H25J | 0.9900 |
N31—C32 | 1.341 (9) | C260—C261 | 1.484 (15) |
C32—C33 | 1.384 (10) | C260—C265 | 1.523 (12) |
C32—H32 | 0.9500 | C260—C268 | 1.547 (16) |
C33—C34 | 1.393 (9) | C261—C262 | 1.339 (16) |
C33—H33 | 0.9500 | C261—H261 | 0.9500 |
C34—C35 | 1.401 (9) | C262—C263 | 1.459 (15) |
C34—C45 | 1.475 (8) | C262—H262 | 0.9500 |
C35—C36 | 1.375 (10) | C263—O272 | 1.227 (12) |
C35—H35 | 0.9500 | C263—C264 | 1.475 (14) |
C36—H36 | 0.9500 | C264—C265 | 1.338 (12) |
N37—C42 | 1.332 (9) | C264—C269 | 1.515 (11) |
N37—C38 | 1.353 (8) | C265—C266 | 1.515 (12) |
C38—C39 | 1.382 (9) | C266—O270 | 1.448 (9) |
C38—H38 | 0.9500 | C266—H266 | 1.0000 |
C39—C40 | 1.382 (9) | C267—H26A | 0.9800 |
C39—H39 | 0.9500 | C267—H26B | 0.9800 |
C40—C41 | 1.388 (9) | C267—H26C | 0.9800 |
C40—C47 | 1.486 (8) | C268—H26D | 0.9800 |
C41—C42 | 1.378 (9) | C268—H26E | 0.9800 |
C41—H41 | 0.9500 | C268—H26F | 0.9800 |
C42—H42 | 0.9500 | C269—H26G | 0.9800 |
C43—N48 | 1.338 (8) | C269—H26H | 0.9800 |
C43—N44 | 1.339 (8) | C269—H26I | 0.9800 |
N44—C45 | 1.336 (8) | C273—O289 | 1.225 (17) |
C45—N46 | 1.336 (8) | C273—O288 | 1.351 (16) |
N46—C47 | 1.337 (8) | C273—C274 | 1.484 (18) |
C47—N48 | 1.321 (8) | C274—C285 | 1.51 (2) |
N49—C54 | 1.331 (10) | C274—C275 | 1.521 (18) |
N49—C50 | 1.344 (10) | C274—H274 | 1.0000 |
C50—C51 | 1.372 (10) | C275—C276 | 1.504 (19) |
C50—H50 | 0.9500 | C275—C284 | 1.528 (15) |
C51—C52 | 1.380 (10) | C275—H275 | 1.0000 |
C51—H51 | 0.9500 | C276—C277 | 1.57 (2) |
C52—C53 | 1.392 (10) | C276—H27A | 0.9900 |
C52—C67 | 1.476 (9) | C276—H27B | 0.9900 |
C53—C54 | 1.377 (10) | C277—C278 | 1.55 (2) |
C53—H53 | 0.9500 | C277—H27C | 0.9900 |
C54—H54 | 0.9500 | C277—H27D | 0.9900 |
N55—C56 | 1.333 (9) | C278—C279 | 1.47 (2) |
N55—C60 | 1.355 (9) | C278—C286 | 1.54 (2) |
C56—C57 | 1.368 (9) | C278—C283 | 1.548 (16) |
C56—H56 | 0.9500 | C279—C280 | 1.33 (2) |
C57—C58 | 1.393 (9) | C279—H279 | 0.9500 |
C57—H57 | 0.9500 | C280—C281 | 1.45 (2) |
C58—C59 | 1.393 (9) | C280—H280 | 0.9500 |
C58—C69 | 1.489 (8) | C281—O290 | 1.21 (2) |
C59—C60 | 1.377 (9) | C281—C282 | 1.499 (17) |
C59—H59 | 0.9500 | C282—C283 | 1.340 (18) |
C60—H60 | 0.9500 | C282—C287 | 1.515 (16) |
N61—C62 | 1.328 (10) | C283—C284 | 1.507 (16) |
N61—C66 | 1.339 (8) | C284—O288 | 1.456 (14) |
N61—Zn12vi | 2.068 (6) | C284—H284 | 1.0000 |
C62—C63 | 1.386 (10) | C285—H28A | 0.9800 |
C62—H62 | 0.9500 | C285—H28B | 0.9800 |
C63—C64 | 1.391 (9) | C285—H28C | 0.9800 |
C63—H63 | 0.9500 | C286—H28D | 0.9800 |
C64—C65 | 1.391 (9) | C286—H28E | 0.9800 |
C64—C71 | 1.469 (9) | C286—H28F | 0.9800 |
C65—C66 | 1.380 (9) | C287—H28G | 0.9800 |
C65—H65 | 0.9500 | C287—H28H | 0.9800 |
C66—H66 | 0.9500 | C287—H28I | 0.9800 |
C67—N68 | 1.333 (8) | C90A—C91A | 1.48 (2) |
C67—N72 | 1.334 (9) | C90A—C95A | 1.51 (2) |
N68—C69 | 1.336 (8) | C90A—H90A | 0.9900 |
C69—N70 | 1.336 (8) | C90A—H90B | 0.9900 |
N70—C71 | 1.347 (8) | C91A—C92A | 1.54 (3) |
C71—N72 | 1.327 (9) | C91A—H91A | 0.9900 |
N73—C78 | 1.343 (9) | C91A—H91B | 0.9900 |
N73—C74 | 1.345 (8) | C92A—C93A | 1.536 (15) |
C74—C75 | 1.382 (9) | C92A—H92A | 0.9900 |
C74—H74 | 0.9500 | C92A—H92B | 0.9900 |
C75—C76 | 1.397 (10) | C93A—C94A | 1.52 (2) |
C75—H75 | 0.9500 | C93A—H93A | 0.9900 |
C76—C77 | 1.384 (9) | C93A—H93B | 0.9900 |
C76—C91 | 1.481 (8) | C94A—C95A | 1.52 (2) |
C77—C78 | 1.379 (9) | C94A—H94A | 0.9900 |
C77—H77 | 0.9500 | C94A—H94B | 0.9900 |
C78—H78 | 0.9500 | C95A—H95A | 0.9900 |
N79—C84 | 1.338 (9) | C95A—H95B | 0.9900 |
N79—C80 | 1.344 (9) | C90B—C91B | 1.511 (15) |
C80—C81 | 1.383 (9) | C90B—C95B | 1.534 (18) |
C80—H80 | 0.9500 | C90B—H90C | 0.9900 |
C81—C82 | 1.397 (10) | C90B—H90D | 0.9900 |
C81—H81 | 0.9500 | C91B—C92B | 1.488 (14) |
C82—C83 | 1.383 (9) | C91B—H91C | 0.9900 |
C82—C93 | 1.482 (8) | C91B—H91D | 0.9900 |
C83—C84 | 1.400 (9) | C92B—C93B | 1.498 (15) |
C83—H83 | 0.9500 | C92B—H92C | 0.9900 |
C84—H84 | 0.9500 | C92B—H92D | 0.9900 |
N85—C86 | 1.336 (10) | C93B—C94B | 1.53 (2) |
N85—C90 | 1.341 (9) | C93B—H93C | 0.9900 |
C86—C87 | 1.376 (11) | C93B—H93D | 0.9900 |
C86—H86 | 0.9500 | C94B—C95B | 1.51 (2) |
C87—C88 | 1.385 (9) | C94B—H94C | 0.9900 |
C87—H87 | 0.9500 | C94B—H94D | 0.9900 |
C88—C89 | 1.389 (9) | C95B—H95C | 0.9900 |
C88—C95 | 1.481 (9) | C95B—H95D | 0.9900 |
C89—C90 | 1.386 (10) | C90C—C95C | 1.477 (19) |
C89—H89 | 0.9500 | C90C—C91C | 1.55 (2) |
C91—N96 | 1.333 (9) | C90C—H90E | 0.9900 |
C91—N92 | 1.334 (8) | C90C—H90F | 0.9900 |
N92—C93 | 1.343 (8) | C91C—C92C | 1.58 (2) |
C93—N94 | 1.332 (9) | C91C—H91E | 0.9900 |
N94—C95 | 1.341 (8) | C91C—H91F | 0.9900 |
C95—N96 | 1.341 (8) | C92C—C93C | 1.47 (2) |
N97—C102 | 1.340 (9) | C92C—H92E | 0.9900 |
N97—C98 | 1.342 (9) | C92C—H92F | 0.9900 |
C98—C99 | 1.383 (9) | C93C—C94C | 1.54 (3) |
C98—H98 | 0.9500 | C93C—H93E | 0.9900 |
C99—C100 | 1.383 (9) | C93C—H93F | 0.9900 |
C99—H99 | 0.9500 | C94C—C95C | 1.53 (2) |
C100—C101 | 1.384 (9) | C94C—H94E | 0.9900 |
C100—C115 | 1.479 (9) | C94C—H94F | 0.9900 |
C101—C102 | 1.373 (10) | C95C—H95E | 0.9900 |
C101—H101 | 0.9500 | C95C—H95F | 0.9900 |
C102—H102 | 0.9500 | C90D—C91D | 1.527 (15) |
N103—C108 | 1.333 (11) | C90D—C95D | 1.531 (15) |
N103—C104 | 1.338 (9) | C90D—H90G | 0.9900 |
C104—C105 | 1.380 (10) | C90D—H90H | 0.9900 |
C104—H104 | 0.9500 | C91D—C92D | 1.524 (14) |
C105—C106 | 1.386 (10) | C91D—H91G | 0.9900 |
C105—H105 | 0.9500 | C91D—H91H | 0.9900 |
C106—C107 | 1.388 (10) | C92D—C93D | 1.525 (13) |
C106—C117 | 1.490 (9) | C92D—H92G | 0.9900 |
C107—C108 | 1.370 (12) | C92D—H92H | 0.9900 |
C107—H107 | 0.9500 | C93D—C94D | 1.521 (13) |
C108—H108 | 0.9500 | C93D—H93G | 0.9900 |
N109—C114 | 1.341 (9) | C93D—H93H | 0.9900 |
N109—C110 | 1.347 (9) | C94D—C95D | 1.525 (13) |
N109—Zn5vii | 2.080 (5) | C94D—H94G | 0.9900 |
C110—C111 | 1.394 (9) | C94D—H94H | 0.9900 |
C110—H110 | 0.9500 | C95D—H95G | 0.9900 |
C111—C112 | 1.390 (9) | C95D—H95H | 0.9900 |
C111—H111 | 0.9500 | C90E—C91E | 1.509 (15) |
C112—C113 | 1.397 (9) | C90E—C95E | 1.522 (13) |
C112—C119 | 1.481 (8) | C90E—H90I | 0.9900 |
C113—C114 | 1.387 (9) | C90E—H90J | 0.9900 |
C113—H113 | 0.9500 | C91E—C92E | 1.524 (16) |
C114—H114 | 0.9500 | C91E—H91I | 0.9900 |
C115—N116 | 1.322 (9) | C91E—H91J | 0.9900 |
C115—N120 | 1.344 (8) | C92E—C93E | 1.515 (14) |
N116—C117 | 1.323 (9) | C92E—H92I | 0.9900 |
C117—N118 | 1.343 (8) | C92E—H92J | 0.9900 |
N118—C119 | 1.331 (8) | C93E—C94E | 1.514 (13) |
C119—N120 | 1.339 (8) | C93E—H93I | 0.9900 |
N121—C126 | 1.323 (10) | C93E—H93J | 0.9900 |
N121—C122 | 1.345 (9) | C94E—C95E | 1.522 (11) |
C122—C123 | 1.379 (10) | C94E—H94I | 0.9900 |
C122—H122 | 0.9500 | C94E—H94J | 0.9900 |
C123—C124 | 1.385 (11) | C95E—H95I | 0.9900 |
C123—H123 | 0.9500 | C95E—H95J | 0.9900 |
C124—C125 | 1.375 (9) | C90F—C95F | 1.54 (2) |
C124—C139 | 1.486 (9) | C90F—C91F | 1.56 (2) |
C125—C126 | 1.395 (10) | C90F—H90K | 0.9900 |
C125—H125 | 0.9500 | C90F—H90L | 0.9900 |
C126—H126 | 0.9500 | C91F—C92F | 1.50 (2) |
N127—C128 | 1.319 (12) | C91F—H91K | 0.9900 |
N127—C132 | 1.321 (12) | C91F—H91L | 0.9900 |
N127—Zn11viii | 2.078 (6) | C92F—C93F | 1.51 (2) |
C128—C129 | 1.383 (13) | C92F—H92K | 0.9900 |
C128—H128 | 0.9500 | C92F—H92L | 0.9900 |
C129—C130 | 1.360 (11) | C93F—C94F | 1.55 (3) |
C129—H129 | 0.9500 | C93F—H93K | 0.9900 |
C130—C131 | 1.354 (11) | C93F—H93L | 0.9900 |
C130—C141 | 1.504 (10) | C94F—C95F | 1.54 (2) |
C131—C132 | 1.379 (13) | C94F—H94K | 0.9900 |
C131—H131 | 0.9500 | C94F—H94L | 0.9900 |
C132—H132 | 0.9500 | C95F—H95K | 0.9900 |
N133—C138 | 1.318 (9) | C95F—H95L | 0.9900 |
N133—C134 | 1.332 (10) | C90G—C95G | 1.46 (2) |
N133—Zn2ix | 2.073 (5) | C90G—C91G | 1.56 (2) |
C134—C135 | 1.388 (11) | C90G—H90M | 0.9900 |
C134—H134 | 0.9500 | C90G—H90N | 0.9900 |
C135—C136 | 1.368 (10) | C91G—C92G | 1.53 (2) |
C135—H135 | 0.9500 | C91G—H91M | 0.9900 |
C136—C137 | 1.386 (11) | C91G—H91N | 0.9900 |
C136—C143 | 1.483 (9) | C92G—C93G | 1.48 (2) |
C137—C138 | 1.390 (10) | C92G—H92M | 0.9900 |
C137—H137 | 0.9500 | C92G—H92N | 0.9900 |
C138—H138 | 0.9500 | C93G—C94G | 1.54 (2) |
C139—N144 | 1.335 (9) | C93G—H93M | 0.9900 |
C139—N140 | 1.346 (9) | C93G—H93N | 0.9900 |
N140—C141 | 1.348 (9) | C94G—C95G | 1.55 (2) |
C141—N142 | 1.326 (9) | C94G—H94M | 0.9900 |
N142—C143 | 1.325 (10) | C94G—H94N | 0.9900 |
C143—N144 | 1.342 (9) | C95G—H95M | 0.9900 |
N145—C150 | 1.339 (10) | C95G—H95N | 0.9900 |
N145—C146 | 1.343 (8) | C90H—C91H | 1.47 (2) |
C146—C147 | 1.373 (9) | C90H—C95H | 1.51 (2) |
C146—H146 | 0.9500 | C90H—H90O | 0.9900 |
C147—C148 | 1.380 (10) | C90H—H90P | 0.9900 |
C147—H147 | 0.9500 | C91H—C92H | 1.47 (2) |
C148—C149 | 1.391 (9) | C91H—H91O | 0.9900 |
C148—C163 | 1.482 (9) | C91H—H91P | 0.9900 |
C149—C150 | 1.382 (11) | C92H—C93H | 1.48 (2) |
C149—H149 | 0.9500 | C92H—H92O | 0.9900 |
C150—H150 | 0.9500 | C92H—H92P | 0.9900 |
N151—C152 | 1.339 (9) | C93H—C94H | 1.49 (2) |
N151—C156 | 1.343 (9) | C93H—H93O | 0.9900 |
C152—C153 | 1.391 (9) | C93H—H93P | 0.9900 |
C152—H152 | 0.9500 | C94H—C95H | 1.48 (3) |
C153—C154 | 1.381 (9) | C94H—H94O | 0.9900 |
C153—H153 | 0.9500 | C94H—H94P | 0.9900 |
C154—C155 | 1.384 (9) | C95H—H95O | 0.9900 |
C154—C165 | 1.489 (9) | C95H—H95P | 0.9900 |
C155—C156 | 1.389 (10) | C90I—C95I | 1.49 (2) |
C155—H155 | 0.9500 | C90I—C91I | 1.51 (2) |
C156—H156 | 0.9500 | C90I—H90Q | 0.9900 |
N157—C158 | 1.328 (11) | C90I—H90R | 0.9900 |
N157—C162 | 1.339 (10) | C91I—C92I | 1.54 (2) |
C158—C159 | 1.392 (12) | C91I—H91Q | 0.9900 |
C158—H158 | 0.9500 | C91I—H91R | 0.9900 |
C159—C160 | 1.380 (11) | C92I—C93I | 1.58 (2) |
C159—H159 | 0.9500 | C92I—H92Q | 0.9900 |
C160—C161 | 1.389 (11) | C92I—H92R | 0.9900 |
C160—C167 | 1.485 (9) | C93I—C94I | 1.53 (2) |
C161—C162 | 1.368 (11) | C93I—H93Q | 0.9900 |
C161—H161 | 0.9500 | C93I—H93R | 0.9900 |
C162—H162 | 0.9500 | C94I—C95I | 1.49 (2) |
C163—N168 | 1.330 (9) | C94I—H94Q | 0.9900 |
C163—N164 | 1.342 (9) | C94I—H94R | 0.9900 |
N164—C165 | 1.335 (9) | C95I—H95Q | 0.9900 |
C165—N166 | 1.328 (9) | C95I—H95R | 0.9900 |
N166—C167 | 1.339 (9) | C90K—C95K | 1.52 (3) |
C167—N168 | 1.323 (9) | C90K—C91K | 1.53 (3) |
N169—C170 | 1.335 (8) | C90K—H90S | 0.9900 |
N169—C174 | 1.336 (9) | C90K—H90T | 0.9900 |
C170—C171 | 1.382 (9) | C91K—C92K | 1.53 (2) |
C170—H170 | 0.9500 | C91K—H91S | 0.9900 |
C171—C172 | 1.386 (9) | C91K—H91T | 0.9900 |
C171—H171 | 0.9500 | C92K—C93K | 1.53 (3) |
C172—C173 | 1.390 (9) | C92K—H92S | 0.9900 |
C172—C187 | 1.478 (8) | C92K—H92T | 0.9900 |
C173—C174 | 1.390 (9) | C93K—C94K | 1.54 (3) |
C173—H173 | 0.9500 | C93K—H93S | 0.9900 |
C174—H174 | 0.9500 | C93K—H93T | 0.9900 |
N175—C180 | 1.341 (9) | C94K—C95K | 1.49 (3) |
N175—C176 | 1.348 (8) | C94K—H94S | 0.9900 |
C176—C177 | 1.389 (9) | C94K—H94T | 0.9900 |
C176—H176 | 0.9500 | C95K—H95S | 0.9900 |
C177—C178 | 1.385 (9) | C95K—H95T | 0.9900 |
C177—H177 | 0.9500 | C90L—C95L | 1.50 (2) |
C178—C179 | 1.398 (9) | C90L—C91L | 1.51 (2) |
C178—C189 | 1.486 (8) | C90L—H90U | 0.9900 |
C179—C180 | 1.382 (9) | C90L—H90V | 0.9900 |
C179—H179 | 0.9500 | C91L—C92L | 1.51 (3) |
C180—H180 | 0.9500 | C91L—H91U | 0.9900 |
N181—C186 | 1.331 (9) | C91L—H91V | 0.9900 |
N181—C182 | 1.334 (9) | C92L—C93L | 1.55 (2) |
N181—Zn1x | 2.094 (5) | C92L—H92U | 0.9900 |
C182—C183 | 1.379 (10) | C92L—H92V | 0.9900 |
C182—H182 | 0.9500 | C93L—C94L | 1.51 (2) |
C183—C184 | 1.396 (9) | C93L—H93U | 0.9900 |
C183—H183 | 0.9500 | C93L—H93V | 0.9900 |
C184—C185 | 1.381 (9) | C94L—C95L | 1.51 (2) |
C184—C191 | 1.482 (9) | C94L—H94U | 0.9900 |
C185—C186 | 1.392 (9) | C94L—H94V | 0.9900 |
C185—H185 | 0.9500 | C95L—H95U | 0.9900 |
C186—H186 | 0.9500 | C95L—H95V | 0.9900 |
C187—N192 | 1.336 (8) | C90M—C91M | 1.53 (2) |
C187—N188 | 1.337 (8) | C90M—C95M | 1.54 (2) |
N188—C189 | 1.339 (8) | C90M—H90W | 0.9900 |
C189—N190 | 1.336 (8) | C90M—H90X | 0.9900 |
N190—C191 | 1.339 (8) | C91M—C92M | 1.53 (2) |
C191—N192 | 1.337 (8) | C91M—H91W | 0.9900 |
C201—O217 | 1.189 (13) | C91M—H91X | 0.9900 |
C201—O216 | 1.375 (11) | C92M—C93M | 1.57 (2) |
C201—C202 | 1.514 (16) | C92M—H92W | 0.9900 |
C202—C213 | 1.524 (14) | C92M—H92X | 0.9900 |
C202—C203 | 1.535 (11) | C93M—C94M | 1.53 (2) |
C202—H202 | 1.0000 | C93M—H93W | 0.9900 |
C203—C204 | 1.505 (13) | C93M—H93X | 0.9900 |
C203—C212 | 1.514 (11) | C94M—C95M | 1.55 (2) |
C203—H203 | 1.0000 | C94M—H94W | 0.9900 |
C204—C205 | 1.543 (12) | C94M—H94X | 0.9900 |
C204—H20A | 0.9900 | C95M—H95W | 0.9900 |
C204—H20B | 0.9900 | C95M—H95X | 0.9900 |
C205—C206 | 1.546 (11) | C90J—C95J | 1.50 (2) |
C205—H20C | 0.9900 | C90J—C91J | 1.51 (2) |
C205—H20D | 0.9900 | C90J—H90Y | 0.9900 |
C206—C207 | 1.498 (11) | C90J—H90Z | 0.9900 |
C206—C211 | 1.537 (10) | C91J—C92J | 1.53 (2) |
C206—C214 | 1.555 (11) | C91J—H91Y | 0.9900 |
C207—C208 | 1.310 (13) | C91J—H91Z | 0.9900 |
C207—H207 | 0.9500 | C92J—C93J | 1.53 (2) |
C208—C209 | 1.477 (12) | C92J—H92Y | 0.9900 |
C208—H208 | 0.9500 | C92J—H92Z | 0.9900 |
C209—O218 | 1.225 (11) | C93J—C94J | 1.51 (2) |
C209—C210 | 1.491 (11) | C93J—H93Y | 0.9900 |
C210—C211 | 1.348 (12) | C93J—H93Z | 0.9900 |
C210—C215 | 1.489 (11) | C94J—C95J | 1.51 (2) |
C211—C212 | 1.506 (10) | C94J—H94Y | 0.9900 |
C212—O216 | 1.443 (10) | C94J—H94Z | 0.9900 |
C212—H212 | 1.0000 | C95J—H95Y | 0.9900 |
C213—H21A | 0.9800 | C95J—H95Z | 0.9900 |
C6—N1—C2 | 118.2 (6) | C228—C229—C230 | 126.1 (7) |
C6—N1—Zn1 | 121.4 (5) | C228—C229—C224 | 124.2 (7) |
C2—N1—Zn1 | 120.4 (4) | C230—C229—C224 | 109.7 (6) |
N1—Zn1—N181i | 102.4 (2) | O234—C230—C229 | 116.6 (6) |
N1—Zn1—I2 | 108.83 (15) | O234—C230—C221 | 103.7 (6) |
N181i—Zn1—I2 | 105.75 (15) | C229—C230—C221 | 112.3 (6) |
N1—Zn1—I1 | 106.88 (16) | O234—C230—H230 | 108.0 |
N181i—Zn1—I1 | 109.93 (15) | C229—C230—H230 | 108.0 |
I2—Zn1—I1 | 121.48 (4) | C221—C230—H230 | 108.0 |
N1—C2—C3 | 122.6 (6) | C220—C231—H23A | 109.5 |
N1—C2—H2 | 118.7 | C220—C231—H23B | 109.5 |
C3—C2—H2 | 118.7 | H23A—C231—H23B | 109.5 |
N133ii—Zn2—N7 | 100.3 (2) | C220—C231—H23C | 109.5 |
N133ii—Zn2—I4 | 99.87 (19) | H23A—C231—H23C | 109.5 |
N7—Zn2—I4 | 107.88 (18) | H23B—C231—H23C | 109.5 |
N133ii—Zn2—I3 | 110.64 (19) | C224—C232—H23D | 109.5 |
N7—Zn2—I3 | 104.74 (17) | C224—C232—H23E | 109.5 |
I4—Zn2—I3 | 129.76 (4) | H23D—C232—H23E | 109.5 |
C2—C3—C4 | 119.0 (6) | C224—C232—H23F | 109.5 |
C2—C3—H3 | 120.5 | H23D—C232—H23F | 109.5 |
C4—C3—H3 | 120.5 | H23E—C232—H23F | 109.5 |
N25—Zn3—N13 | 102.8 (2) | C228—C233—H23G | 109.5 |
N25—Zn3—I5 | 104.59 (16) | C228—C233—H23H | 109.5 |
N13—Zn3—I5 | 111.74 (16) | H23G—C233—H23H | 109.5 |
N25—Zn3—I6 | 106.23 (16) | C228—C233—H23I | 109.5 |
N13—Zn3—I6 | 106.05 (16) | H23G—C233—H23I | 109.5 |
I5—Zn3—I6 | 123.43 (4) | H23H—C233—H23I | 109.5 |
C3—C4—C5 | 118.3 (6) | C219—O234—C230 | 108.4 (6) |
C3—C4—C19 | 122.8 (6) | O253—C237—O252 | 120.9 (10) |
C5—C4—C19 | 118.9 (6) | O253—C237—C238 | 129.3 (9) |
N31—Zn4—N49 | 102.5 (2) | O252—C237—C238 | 109.7 (7) |
N31—Zn4—I7 | 111.10 (15) | C239—C238—C249 | 117.2 (10) |
N49—Zn4—I7 | 105.53 (16) | C239—C238—C237 | 101.2 (7) |
N31—Zn4—I8 | 112.54 (16) | C249—C238—C237 | 111.2 (8) |
N49—Zn4—I8 | 102.33 (17) | C239—C238—H238 | 109.0 |
I7—Zn4—I8 | 120.48 (4) | C249—C238—H238 | 109.0 |
C6—C5—C4 | 118.3 (7) | C237—C238—H238 | 109.0 |
C6—C5—H5 | 120.9 | C238—C239—C240 | 120.9 (8) |
C4—C5—H5 | 120.9 | C238—C239—C248 | 100.4 (7) |
N37—Zn5—N109iii | 99.8 (2) | C240—C239—C248 | 108.6 (7) |
N37—Zn5—I10 | 110.40 (15) | C238—C239—H239 | 108.8 |
N109iii—Zn5—I10 | 107.08 (15) | C240—C239—H239 | 108.8 |
N37—Zn5—I9 | 100.67 (16) | C248—C239—H239 | 108.8 |
N109iii—Zn5—I9 | 108.64 (15) | C239—C240—C241 | 108.2 (7) |
I10—Zn5—I9 | 126.94 (4) | C239—C240—H24A | 110.1 |
N1—C6—C5 | 123.6 (7) | C241—C240—H24A | 110.1 |
N1—C6—H6 | 118.2 | C239—C240—H24B | 110.1 |
C5—C6—H6 | 118.2 | C241—C240—H24B | 110.1 |
N55—Zn6—N73 | 100.7 (2) | H24A—C240—H24B | 108.4 |
N55—Zn6—I12 | 109.60 (15) | C240—C241—C242 | 114.6 (7) |
N73—Zn6—I12 | 111.22 (17) | C240—C241—H24C | 108.6 |
N55—Zn6—I11 | 109.04 (16) | C242—C241—H24C | 108.6 |
N73—Zn6—I11 | 104.34 (16) | C240—C241—H24D | 108.6 |
I12—Zn6—I11 | 120.14 (4) | C242—C241—H24D | 108.6 |
C8—N7—C12 | 119.3 (6) | H24C—C241—H24D | 107.6 |
C8—N7—Zn2 | 118.5 (4) | C243—C242—C247 | 112.4 (7) |
C12—N7—Zn2 | 122.2 (5) | C243—C242—C241 | 107.1 (7) |
N145—Zn7—N79 | 98.0 (2) | C247—C242—C241 | 111.5 (6) |
N145—Zn7—I13 | 112.42 (16) | C243—C242—C250 | 106.7 (7) |
N79—Zn7—I13 | 108.41 (16) | C247—C242—C250 | 109.3 (7) |
N145—Zn7—I14 | 104.01 (17) | C241—C242—C250 | 109.8 (7) |
N79—Zn7—I14 | 107.15 (16) | C244—C243—C242 | 124.3 (8) |
I13—Zn7—I14 | 123.76 (4) | C244—C243—H243 | 117.9 |
N7—C8—C9 | 122.3 (6) | C242—C243—H243 | 117.9 |
N7—C8—H8 | 118.9 | C243—C244—C245 | 121.8 (9) |
C9—C8—H8 | 118.9 | C243—C244—H244 | 119.1 |
N97—Zn8—N85 | 106.1 (2) | C245—C244—H244 | 119.1 |
N97—Zn8—I16 | 105.98 (15) | O254—C245—C246 | 121.8 (10) |
N85—Zn8—I16 | 109.16 (16) | O254—C245—C244 | 120.8 (10) |
N97—Zn8—I15 | 104.93 (16) | C246—C245—C244 | 117.4 (8) |
N85—Zn8—I15 | 110.06 (17) | C247—C246—C245 | 120.0 (8) |
I16—Zn8—I15 | 119.68 (4) | C247—C246—C251 | 126.1 (8) |
C10—C9—C8 | 118.7 (7) | C245—C246—C251 | 113.9 (8) |
C10—C9—H9 | 120.6 | C246—C247—C248 | 127.8 (7) |
C8—C9—H9 | 120.6 | C246—C247—C242 | 123.3 (7) |
N121—Zn9—N103 | 101.6 (2) | C248—C247—C242 | 108.9 (6) |
N121—Zn9—I18 | 106.84 (18) | O252—C248—C247 | 116.4 (7) |
N103—Zn9—I18 | 109.39 (17) | O252—C248—C239 | 104.2 (6) |
N121—Zn9—I17 | 104.61 (17) | C247—C248—C239 | 110.2 (7) |
N103—Zn9—I17 | 105.79 (18) | O252—C248—H248 | 108.6 |
I18—Zn9—I17 | 125.96 (4) | C247—C248—H248 | 108.6 |
C9—C10—C11 | 119.1 (6) | C239—C248—H248 | 108.6 |
C9—C10—C21 | 119.4 (6) | C238—C249—H24E | 109.5 |
C11—C10—C21 | 121.6 (6) | C238—C249—H24F | 109.5 |
N151—Zn10—N169 | 102.2 (2) | H24E—C249—H24F | 109.5 |
N151—Zn10—I20 | 109.34 (16) | C238—C249—H24G | 109.5 |
N169—Zn10—I20 | 111.26 (16) | H24E—C249—H24G | 109.5 |
N151—Zn10—I19 | 108.73 (17) | H24F—C249—H24G | 109.5 |
N169—Zn10—I19 | 101.25 (15) | C242—C250—H25A | 109.5 |
I20—Zn10—I19 | 122.13 (4) | C242—C250—H25B | 109.5 |
C12—C11—C10 | 118.4 (6) | H25A—C250—H25B | 109.5 |
C12—C11—H11 | 120.8 | C242—C250—H25C | 109.5 |
C10—C11—H11 | 120.8 | H25A—C250—H25C | 109.5 |
N157—Zn11—N127iv | 102.3 (3) | H25B—C250—H25C | 109.5 |
N157—Zn11—I22 | 107.78 (18) | C246—C251—H25D | 109.5 |
N127iv—Zn11—I22 | 107.93 (18) | C246—C251—H25E | 109.5 |
N157—Zn11—I21 | 103.70 (18) | H25D—C251—H25E | 109.5 |
N127iv—Zn11—I21 | 109.54 (19) | C246—C251—H25F | 109.5 |
I22—Zn11—I21 | 123.50 (5) | H25D—C251—H25F | 109.5 |
N7—C12—C11 | 122.3 (6) | H25E—C251—H25F | 109.5 |
N7—C12—H12 | 118.9 | C237—O252—C248 | 108.6 (7) |
C11—C12—H12 | 118.9 | O271—C255—O270 | 120.5 (7) |
N175—Zn12—N61v | 98.8 (2) | O271—C255—C256 | 129.3 (8) |
N175—Zn12—I23 | 111.05 (16) | O270—C255—C256 | 110.2 (6) |
N61v—Zn12—I23 | 109.73 (16) | C267—C256—C257 | 116.3 (7) |
N175—Zn12—I24 | 106.46 (16) | C267—C256—C255 | 112.1 (8) |
N61v—Zn12—I24 | 103.78 (17) | C257—C256—C255 | 101.1 (6) |
I23—Zn12—I24 | 123.95 (4) | C267—C256—H256 | 109.0 |
C14—N13—C18 | 118.8 (6) | C257—C256—H256 | 109.0 |
C14—N13—Zn3 | 118.2 (4) | C255—C256—H256 | 109.0 |
C18—N13—Zn3 | 122.7 (5) | C256—C257—C266 | 102.2 (6) |
N13—C14—C15 | 123.2 (6) | C256—C257—C258 | 121.5 (7) |
N13—C14—H14 | 118.4 | C266—C257—C258 | 109.0 (7) |
C15—C14—H14 | 118.4 | C256—C257—H257 | 107.8 |
C14—C15—C16 | 118.5 (7) | C266—C257—H257 | 107.8 |
C14—C15—H15 | 120.8 | C258—C257—H257 | 107.8 |
C16—C15—H15 | 120.8 | C259—C258—C257 | 107.2 (7) |
C17—C16—C15 | 118.7 (6) | C259—C258—H25G | 110.3 |
C17—C16—C23 | 122.7 (6) | C257—C258—H25G | 110.3 |
C15—C16—C23 | 118.6 (6) | C259—C258—H25H | 110.3 |
C16—C17—C18 | 119.0 (6) | C257—C258—H25H | 110.3 |
C16—C17—H17 | 120.5 | H25G—C258—H25H | 108.5 |
C18—C17—H17 | 120.5 | C258—C259—C260 | 115.0 (9) |
N13—C18—C17 | 121.8 (6) | C258—C259—H25I | 108.5 |
N13—C18—H18 | 119.1 | C260—C259—H25I | 108.5 |
C17—C18—H18 | 119.1 | C258—C259—H25J | 108.5 |
N24—C19—N20 | 125.1 (6) | C260—C259—H25J | 108.5 |
N24—C19—C4 | 116.9 (6) | H25I—C259—H25J | 107.5 |
N20—C19—C4 | 118.0 (6) | C261—C260—C265 | 112.0 (8) |
C21—N20—C19 | 114.2 (6) | C261—C260—C268 | 105.7 (9) |
N20—C21—N22 | 126.1 (6) | C265—C260—C268 | 109.6 (10) |
N20—C21—C10 | 116.6 (6) | C261—C260—C259 | 107.7 (10) |
N22—C21—C10 | 117.3 (6) | C265—C260—C259 | 111.9 (8) |
C21—N22—C23 | 113.7 (5) | C268—C260—C259 | 109.8 (9) |
N24—C23—N22 | 125.1 (6) | C262—C261—C260 | 124.7 (10) |
N24—C23—C16 | 117.3 (5) | C262—C261—H261 | 117.6 |
N22—C23—C16 | 117.5 (5) | C260—C261—H261 | 117.6 |
C23—N24—C19 | 115.4 (5) | C261—C262—C263 | 120.7 (10) |
C30—N25—C26 | 118.5 (5) | C261—C262—H262 | 119.6 |
C30—N25—Zn3 | 121.7 (4) | C263—C262—H262 | 119.6 |
C26—N25—Zn3 | 119.7 (4) | O272—C263—C262 | 119.9 (10) |
N25—C26—C27 | 122.0 (6) | O272—C263—C264 | 121.7 (9) |
N25—C26—H26 | 119.0 | C262—C263—C264 | 118.3 (8) |
C27—C26—H26 | 119.0 | C265—C264—C263 | 119.9 (8) |
C28—C27—C26 | 119.1 (6) | C265—C264—C269 | 125.9 (8) |
C28—C27—H27 | 120.4 | C263—C264—C269 | 114.2 (8) |
C26—C27—H27 | 120.4 | C264—C265—C266 | 126.3 (8) |
C27—C28—C29 | 119.7 (6) | C264—C265—C260 | 124.2 (9) |
C27—C28—C43 | 119.2 (5) | C266—C265—C260 | 109.4 (7) |
C29—C28—C43 | 121.1 (6) | O270—C266—C265 | 117.0 (6) |
C28—C29—C30 | 117.7 (6) | O270—C266—C257 | 104.4 (6) |
C28—C29—H29 | 121.2 | C265—C266—C257 | 109.1 (7) |
C30—C29—H29 | 121.2 | O270—C266—H266 | 108.7 |
N25—C30—C29 | 122.9 (6) | C265—C266—H266 | 108.7 |
N25—C30—H30 | 118.5 | C257—C266—H266 | 108.7 |
C29—C30—H30 | 118.5 | C256—C267—H26A | 109.5 |
C36—N31—C32 | 118.3 (6) | C256—C267—H26B | 109.5 |
C36—N31—Zn4 | 118.7 (4) | H26A—C267—H26B | 109.5 |
C32—N31—Zn4 | 123.0 (5) | C256—C267—H26C | 109.5 |
N31—C32—C33 | 122.1 (6) | H26A—C267—H26C | 109.5 |
N31—C32—H32 | 119.0 | H26B—C267—H26C | 109.5 |
C33—C32—H32 | 119.0 | C260—C268—H26D | 109.5 |
C32—C33—C34 | 120.0 (6) | C260—C268—H26E | 109.5 |
C32—C33—H33 | 120.0 | H26D—C268—H26E | 109.5 |
C34—C33—H33 | 120.0 | C260—C268—H26F | 109.5 |
C33—C34—C35 | 117.1 (6) | H26D—C268—H26F | 109.5 |
C33—C34—C45 | 122.5 (6) | H26E—C268—H26F | 109.5 |
C35—C34—C45 | 120.3 (6) | C264—C269—H26G | 109.5 |
C36—C35—C34 | 119.4 (6) | C264—C269—H26H | 109.5 |
C36—C35—H35 | 120.3 | H26G—C269—H26H | 109.5 |
C34—C35—H35 | 120.3 | C264—C269—H26I | 109.5 |
N31—C36—C35 | 123.0 (6) | H26G—C269—H26I | 109.5 |
N31—C36—H36 | 118.5 | H26H—C269—H26I | 109.5 |
C35—C36—H36 | 118.5 | C255—O270—C266 | 108.8 (5) |
C42—N37—C38 | 118.0 (5) | O289—C273—O288 | 120.0 (12) |
C42—N37—Zn5 | 120.0 (4) | O289—C273—C274 | 129.1 (13) |
C38—N37—Zn5 | 120.3 (4) | O288—C273—C274 | 110.8 (11) |
N37—C38—C39 | 122.5 (6) | C273—C274—C285 | 113.7 (14) |
N37—C38—H38 | 118.8 | C273—C274—C275 | 102.7 (9) |
C39—C38—H38 | 118.8 | C285—C274—C275 | 115.2 (11) |
C38—C39—C40 | 118.5 (6) | C273—C274—H274 | 108.3 |
C38—C39—H39 | 120.7 | C285—C274—H274 | 108.3 |
C40—C39—H39 | 120.7 | C275—C274—H274 | 108.3 |
C39—C40—C41 | 119.2 (6) | C276—C275—C274 | 123.1 (11) |
C39—C40—C47 | 122.2 (6) | C276—C275—C284 | 107.9 (11) |
C41—C40—C47 | 118.6 (6) | C274—C275—C284 | 100.8 (9) |
C42—C41—C40 | 118.5 (6) | C276—C275—H275 | 108.0 |
C42—C41—H41 | 120.7 | C274—C275—H275 | 108.0 |
C40—C41—H41 | 120.7 | C284—C275—H275 | 108.0 |
N37—C42—C41 | 123.1 (6) | C275—C276—C277 | 108.1 (10) |
N37—C42—H42 | 118.4 | C275—C276—H27A | 110.1 |
C41—C42—H42 | 118.4 | C277—C276—H27A | 110.1 |
N48—C43—N44 | 125.5 (5) | C275—C276—H27B | 110.1 |
N48—C43—C28 | 115.2 (5) | C277—C276—H27B | 110.1 |
N44—C43—C28 | 119.3 (5) | H27A—C276—H27B | 108.4 |
C45—N44—C43 | 114.4 (5) | C278—C277—C276 | 114.7 (11) |
N44—C45—N46 | 125.1 (6) | C278—C277—H27C | 108.6 |
N44—C45—C34 | 119.8 (5) | C276—C277—H27C | 108.6 |
N46—C45—C34 | 114.9 (5) | C278—C277—H27D | 108.6 |
C45—N46—C47 | 114.6 (5) | C276—C277—H27D | 108.6 |
N48—C47—N46 | 125.9 (6) | H27C—C277—H27D | 107.6 |
N48—C47—C40 | 118.2 (6) | C279—C278—C286 | 108.2 (13) |
N46—C47—C40 | 115.8 (5) | C279—C278—C283 | 111.1 (12) |
C47—N48—C43 | 114.4 (5) | C286—C278—C283 | 112.6 (12) |
C54—N49—C50 | 118.4 (6) | C279—C278—C277 | 106.2 (13) |
C54—N49—Zn4 | 124.7 (5) | C286—C278—C277 | 110.7 (13) |
C50—N49—Zn4 | 116.8 (5) | C283—C278—C277 | 107.9 (10) |
N49—C50—C51 | 122.1 (7) | C280—C279—C278 | 125.8 (13) |
N49—C50—H50 | 118.9 | C280—C279—H279 | 117.1 |
C51—C50—H50 | 118.9 | C278—C279—H279 | 117.1 |
C50—C51—C52 | 119.6 (6) | C279—C280—C281 | 121.4 (14) |
C50—C51—H51 | 120.2 | C279—C280—H280 | 119.3 |
C52—C51—H51 | 120.2 | C281—C280—H280 | 119.3 |
C51—C52—C53 | 118.3 (6) | O290—C281—C280 | 120.4 (14) |
C51—C52—C67 | 119.8 (6) | O290—C281—C282 | 121.5 (14) |
C53—C52—C67 | 121.9 (6) | C280—C281—C282 | 118.0 (14) |
C54—C53—C52 | 118.6 (7) | C283—C282—C281 | 118.9 (12) |
C54—C53—H53 | 120.7 | C283—C282—C287 | 125.8 (11) |
C52—C53—H53 | 120.7 | C281—C282—C287 | 115.3 (12) |
N49—C54—C53 | 122.9 (7) | C282—C283—C284 | 127.2 (11) |
N49—C54—H54 | 118.6 | C282—C283—C278 | 124.6 (11) |
C53—C54—H54 | 118.6 | C284—C283—C278 | 107.4 (11) |
C56—N55—C60 | 118.9 (5) | O288—C284—C283 | 116.2 (10) |
C56—N55—Zn6 | 120.5 (4) | O288—C284—C275 | 103.6 (10) |
C60—N55—Zn6 | 120.5 (4) | C283—C284—C275 | 109.6 (10) |
N55—C56—C57 | 122.6 (6) | O288—C284—H284 | 109.1 |
N55—C56—H56 | 118.7 | C283—C284—H284 | 109.1 |
C57—C56—H56 | 118.7 | C275—C284—H284 | 109.1 |
C56—C57—C58 | 118.9 (6) | C274—C285—H28A | 109.5 |
C56—C57—H57 | 120.5 | C274—C285—H28B | 109.5 |
C58—C57—H57 | 120.5 | H28A—C285—H28B | 109.5 |
C57—C58—C59 | 119.0 (6) | C274—C285—H28C | 109.5 |
C57—C58—C69 | 119.7 (6) | H28A—C285—H28C | 109.5 |
C59—C58—C69 | 121.3 (6) | H28B—C285—H28C | 109.5 |
C60—C59—C58 | 118.4 (6) | C278—C286—H28D | 109.5 |
C60—C59—H59 | 120.8 | C278—C286—H28E | 109.5 |
C58—C59—H59 | 120.8 | H28D—C286—H28E | 109.5 |
N55—C60—C59 | 122.1 (6) | C278—C286—H28F | 109.5 |
N55—C60—H60 | 118.9 | H28D—C286—H28F | 109.5 |
C59—C60—H60 | 118.9 | H28E—C286—H28F | 109.5 |
C62—N61—C66 | 118.8 (6) | C282—C287—H28G | 109.5 |
C62—N61—Zn12vi | 118.3 (4) | C282—C287—H28H | 109.5 |
C66—N61—Zn12vi | 123.0 (5) | H28G—C287—H28H | 109.5 |
N61—C62—C63 | 122.6 (6) | C282—C287—H28I | 109.5 |
N61—C62—H62 | 118.7 | H28G—C287—H28I | 109.5 |
C63—C62—H62 | 118.7 | H28H—C287—H28I | 109.5 |
C62—C63—C64 | 119.1 (6) | C273—O288—C284 | 108.7 (9) |
C62—C63—H63 | 120.5 | C91A—C90A—C95A | 113.0 (17) |
C64—C63—H63 | 120.5 | C91A—C90A—H90A | 109.0 |
C63—C64—C65 | 117.9 (6) | C95A—C90A—H90A | 109.0 |
C63—C64—C71 | 120.3 (6) | C91A—C90A—H90B | 109.0 |
C65—C64—C71 | 121.7 (5) | C95A—C90A—H90B | 109.0 |
C66—C65—C64 | 119.4 (6) | H90A—C90A—H90B | 107.8 |
C66—C65—H65 | 120.3 | C90A—C91A—C92A | 111.2 (10) |
C64—C65—H65 | 120.3 | C90A—C91A—H91A | 109.4 |
N61—C66—C65 | 122.3 (6) | C92A—C91A—H91A | 109.4 |
N61—C66—H66 | 118.9 | C90A—C91A—H91B | 109.4 |
C65—C66—H66 | 118.9 | C92A—C91A—H91B | 109.4 |
N68—C67—N72 | 125.1 (6) | H91A—C91A—H91B | 108.0 |
N68—C67—C52 | 116.4 (6) | C93A—C92A—C91A | 110.9 (14) |
N72—C67—C52 | 118.5 (6) | C93A—C92A—H92A | 109.5 |
C67—N68—C69 | 115.0 (5) | C91A—C92A—H92A | 109.5 |
N68—C69—N70 | 125.1 (5) | C93A—C92A—H92B | 109.5 |
N68—C69—C58 | 116.3 (5) | C91A—C92A—H92B | 109.5 |
N70—C69—C58 | 118.6 (5) | H92A—C92A—H92B | 108.0 |
C69—N70—C71 | 114.5 (5) | C94A—C93A—C92A | 109.9 (13) |
N72—C71—N70 | 125.2 (6) | C94A—C93A—H93A | 109.7 |
N72—C71—C64 | 117.8 (6) | C92A—C93A—H93A | 109.7 |
N70—C71—C64 | 117.0 (6) | C94A—C93A—H93B | 109.7 |
C71—N72—C67 | 115.0 (5) | C92A—C93A—H93B | 109.7 |
C78—N73—C74 | 118.5 (6) | H93A—C93A—H93B | 108.2 |
C78—N73—Zn6 | 119.9 (4) | C95A—C94A—C93A | 112.6 (12) |
C74—N73—Zn6 | 121.3 (4) | C95A—C94A—H94A | 109.1 |
N73—C74—C75 | 122.2 (6) | C93A—C94A—H94A | 109.1 |
N73—C74—H74 | 118.9 | C95A—C94A—H94B | 109.1 |
C75—C74—H74 | 118.9 | C93A—C94A—H94B | 109.1 |
C74—C75—C76 | 118.6 (6) | H94A—C94A—H94B | 107.8 |
C74—C75—H75 | 120.7 | C90A—C95A—C94A | 112.2 (13) |
C76—C75—H75 | 120.7 | C90A—C95A—H95A | 109.2 |
C77—C76—C75 | 119.3 (6) | C94A—C95A—H95A | 109.2 |
C77—C76—C91 | 118.8 (6) | C90A—C95A—H95B | 109.2 |
C75—C76—C91 | 121.8 (6) | C94A—C95A—H95B | 109.2 |
C78—C77—C76 | 118.2 (6) | H95A—C95A—H95B | 107.9 |
C78—C77—H77 | 120.9 | C91B—C90B—C95B | 110.2 (9) |
C76—C77—H77 | 120.9 | C91B—C90B—H90C | 109.6 |
N73—C78—C77 | 123.1 (6) | C95B—C90B—H90C | 109.6 |
N73—C78—H78 | 118.4 | C91B—C90B—H90D | 109.6 |
C77—C78—H78 | 118.4 | C95B—C90B—H90D | 109.6 |
C84—N79—C80 | 118.8 (6) | H90C—C90B—H90D | 108.1 |
C84—N79—Zn7 | 121.8 (4) | C92B—C91B—C90B | 112.4 (9) |
C80—N79—Zn7 | 119.4 (5) | C92B—C91B—H91C | 109.1 |
N79—C80—C81 | 122.3 (6) | C90B—C91B—H91C | 109.1 |
N79—C80—H80 | 118.8 | C92B—C91B—H91D | 109.1 |
C81—C80—H80 | 118.8 | C90B—C91B—H91D | 109.1 |
C80—C81—C82 | 118.9 (6) | H91C—C91B—H91D | 107.9 |
C80—C81—H81 | 120.6 | C91B—C92B—C93B | 111.1 (9) |
C82—C81—H81 | 120.6 | C91B—C92B—H92C | 109.4 |
C83—C82—C81 | 119.1 (6) | C93B—C92B—H92C | 109.4 |
C83—C82—C93 | 121.6 (6) | C91B—C92B—H92D | 109.4 |
C81—C82—C93 | 119.3 (6) | C93B—C92B—H92D | 109.4 |
C82—C83—C84 | 118.3 (6) | H92C—C92B—H92D | 108.0 |
C82—C83—H83 | 120.8 | C92B—C93B—C94B | 111.2 (11) |
C84—C83—H83 | 120.8 | C92B—C93B—H93C | 109.4 |
N79—C84—C83 | 122.6 (6) | C94B—C93B—H93C | 109.4 |
N79—C84—H84 | 118.7 | C92B—C93B—H93D | 109.4 |
C83—C84—H84 | 118.7 | C94B—C93B—H93D | 109.4 |
C86—N85—C90 | 117.8 (6) | H93C—C93B—H93D | 108.0 |
C86—N85—Zn8 | 118.0 (5) | C95B—C94B—C93B | 111.9 (9) |
C90—N85—Zn8 | 124.1 (5) | C95B—C94B—H94C | 109.2 |
N85—C86—C87 | 123.0 (7) | C93B—C94B—H94C | 109.2 |
N85—C86—H86 | 118.5 | C95B—C94B—H94D | 109.2 |
C87—C86—H86 | 118.5 | C93B—C94B—H94D | 109.2 |
C86—C87—C88 | 119.5 (7) | H94C—C94B—H94D | 107.9 |
C86—C87—H87 | 120.3 | C94B—C95B—C90B | 110.3 (10) |
C88—C87—H87 | 120.3 | C94B—C95B—H95C | 109.6 |
C87—C88—C89 | 117.9 (6) | C90B—C95B—H95C | 109.6 |
C87—C88—C95 | 119.5 (6) | C94B—C95B—H95D | 109.6 |
C89—C88—C95 | 122.6 (6) | C90B—C95B—H95D | 109.6 |
C90—C89—C88 | 119.1 (6) | H95C—C95B—H95D | 108.1 |
C90—C89—H89 | 120.4 | C95C—C90C—C91C | 112.8 (14) |
C88—C89—H89 | 120.4 | C95C—C90C—H90E | 109.0 |
N85—C90—C89 | 122.7 (6) | C91C—C90C—H90E | 109.0 |
N96—C91—N92 | 125.0 (6) | C95C—C90C—H90F | 109.0 |
N96—C91—C76 | 117.3 (6) | C91C—C90C—H90F | 109.0 |
N92—C91—C76 | 117.7 (6) | H90E—C90C—H90F | 107.8 |
C91—N92—C93 | 114.3 (6) | C90C—C91C—C92C | 107.0 (14) |
N94—C93—N92 | 126.3 (6) | C90C—C91C—H91E | 110.3 |
N94—C93—C82 | 119.0 (5) | C92C—C91C—H91E | 110.3 |
N92—C93—C82 | 114.7 (6) | C90C—C91C—H91F | 110.3 |
C93—N94—C95 | 114.1 (5) | C92C—C91C—H91F | 110.3 |
N94—C95—N96 | 124.9 (6) | H91E—C91C—H91F | 108.6 |
N94—C95—C88 | 119.6 (6) | C93C—C92C—C91C | 111.2 (13) |
N96—C95—C88 | 115.5 (5) | C93C—C92C—H92E | 109.4 |
C91—N96—C95 | 115.4 (5) | C91C—C92C—H92E | 109.4 |
C102—N97—C98 | 118.7 (6) | C93C—C92C—H92F | 109.4 |
C102—N97—Zn8 | 124.8 (5) | C91C—C92C—H92F | 109.4 |
C98—N97—Zn8 | 116.5 (4) | H92E—C92C—H92F | 108.0 |
N97—C98—C99 | 121.6 (6) | C92C—C93C—C94C | 110.1 (14) |
N97—C98—H98 | 119.2 | C92C—C93C—H93E | 109.6 |
C99—C98—H98 | 119.2 | C94C—C93C—H93E | 109.6 |
C98—C99—C100 | 119.8 (6) | C92C—C93C—H93F | 109.6 |
C98—C99—H99 | 120.1 | C94C—C93C—H93F | 109.6 |
C100—C99—H99 | 120.1 | H93E—C93C—H93F | 108.2 |
C99—C100—C101 | 117.9 (6) | C95C—C94C—C93C | 112.4 (13) |
C99—C100—C115 | 120.6 (6) | C95C—C94C—H94E | 109.1 |
C101—C100—C115 | 121.4 (6) | C93C—C94C—H94E | 109.1 |
C102—C101—C100 | 119.6 (6) | C95C—C94C—H94F | 109.1 |
C102—C101—H101 | 120.2 | C93C—C94C—H94F | 109.1 |
C100—C101—H101 | 120.2 | H94E—C94C—H94F | 107.9 |
N97—C102—C101 | 122.3 (6) | C90C—C95C—C94C | 110.3 (12) |
N97—C102—H102 | 118.8 | C90C—C95C—H95E | 109.6 |
C101—C102—H102 | 118.8 | C94C—C95C—H95E | 109.6 |
C108—N103—C104 | 117.9 (6) | C90C—C95C—H95F | 109.6 |
C108—N103—Zn9 | 118.5 (5) | C94C—C95C—H95F | 109.6 |
C104—N103—Zn9 | 123.6 (5) | H95E—C95C—H95F | 108.1 |
N103—C104—C105 | 123.2 (6) | C91D—C90D—C95D | 111.8 (8) |
N103—C104—H104 | 118.4 | C91D—C90D—H90G | 109.3 |
C105—C104—H104 | 118.4 | C95D—C90D—H90G | 109.3 |
C104—C105—C106 | 118.5 (6) | C91D—C90D—H90H | 109.3 |
C104—C105—H105 | 120.7 | C95D—C90D—H90H | 109.3 |
C106—C105—H105 | 120.7 | H90G—C90D—H90H | 107.9 |
C105—C106—C107 | 118.1 (7) | C92D—C91D—C90D | 111.5 (9) |
C105—C106—C117 | 122.0 (6) | C92D—C91D—H91G | 109.3 |
C107—C106—C117 | 119.8 (6) | C90D—C91D—H91G | 109.3 |
C108—C107—C106 | 119.5 (8) | C92D—C91D—H91H | 109.3 |
C108—C107—H107 | 120.3 | C90D—C91D—H91H | 109.3 |
C106—C107—H107 | 120.3 | H91G—C91D—H91H | 108.0 |
N103—C108—C107 | 122.7 (7) | C91D—C92D—C93D | 110.0 (8) |
N103—C108—H108 | 118.6 | C91D—C92D—H92G | 109.7 |
C107—C108—H108 | 118.6 | C93D—C92D—H92G | 109.7 |
C114—N109—C110 | 118.5 (5) | C91D—C92D—H92H | 109.7 |
C114—N109—Zn5vii | 120.5 (4) | C93D—C92D—H92H | 109.7 |
C110—N109—Zn5vii | 120.8 (4) | H92G—C92D—H92H | 108.2 |
N109—C110—C111 | 122.0 (6) | C94D—C93D—C92D | 110.1 (8) |
N109—C110—H110 | 119.0 | C94D—C93D—H93G | 109.6 |
C111—C110—H110 | 119.0 | C92D—C93D—H93G | 109.6 |
C112—C111—C110 | 119.6 (6) | C94D—C93D—H93H | 109.6 |
C112—C111—H111 | 120.2 | C92D—C93D—H93H | 109.6 |
C110—C111—H111 | 120.2 | H93G—C93D—H93H | 108.2 |
C111—C112—C113 | 118.0 (6) | C93D—C94D—C95D | 110.8 (8) |
C111—C112—C119 | 120.8 (6) | C93D—C94D—H94G | 109.5 |
C113—C112—C119 | 121.2 (6) | C95D—C94D—H94G | 109.5 |
C114—C113—C112 | 119.3 (6) | C93D—C94D—H94H | 109.5 |
C114—C113—H113 | 120.4 | C95D—C94D—H94H | 109.5 |
C112—C113—H113 | 120.4 | H94G—C94D—H94H | 108.1 |
N109—C114—C113 | 122.7 (6) | C94D—C95D—C90D | 109.9 (8) |
N109—C114—H114 | 118.7 | C94D—C95D—H95G | 109.7 |
C113—C114—H114 | 118.7 | C90D—C95D—H95G | 109.7 |
N116—C115—N120 | 125.6 (6) | C94D—C95D—H95H | 109.7 |
N116—C115—C100 | 118.2 (6) | C90D—C95D—H95H | 109.7 |
N120—C115—C100 | 116.2 (6) | H95G—C95D—H95H | 108.2 |
C115—N116—C117 | 115.0 (6) | C91E—C90E—C95E | 110.3 (8) |
N116—C117—N118 | 125.6 (6) | C91E—C90E—H90I | 109.6 |
N116—C117—C106 | 117.4 (6) | C95E—C90E—H90I | 109.6 |
N118—C117—C106 | 116.9 (6) | C91E—C90E—H90J | 109.6 |
C119—N118—C117 | 113.7 (5) | C95E—C90E—H90J | 109.6 |
N118—C119—N120 | 126.3 (6) | H90I—C90E—H90J | 108.1 |
N118—C119—C112 | 117.4 (5) | C90E—C91E—C92E | 112.0 (8) |
N120—C119—C112 | 116.3 (5) | C90E—C91E—H91I | 109.2 |
C119—N120—C115 | 113.4 (5) | C92E—C91E—H91I | 109.2 |
C126—N121—C122 | 118.1 (6) | C90E—C91E—H91J | 109.2 |
C126—N121—Zn9 | 120.4 (4) | C92E—C91E—H91J | 109.2 |
C122—N121—Zn9 | 121.4 (5) | H91I—C91E—H91J | 107.9 |
N121—C122—C123 | 122.5 (7) | C93E—C92E—C91E | 110.8 (8) |
N121—C122—H122 | 118.7 | C93E—C92E—H92I | 109.5 |
C123—C122—H122 | 118.7 | C91E—C92E—H92I | 109.5 |
C122—C123—C124 | 118.8 (7) | C93E—C92E—H92J | 109.5 |
C122—C123—H123 | 120.6 | C91E—C92E—H92J | 109.5 |
C124—C123—H123 | 120.6 | H92I—C92E—H92J | 108.1 |
C125—C124—C123 | 119.3 (6) | C94E—C93E—C92E | 111.9 (8) |
C125—C124—C139 | 121.6 (6) | C94E—C93E—H93I | 109.2 |
C123—C124—C139 | 119.1 (6) | C92E—C93E—H93I | 109.2 |
C124—C125—C126 | 118.1 (7) | C94E—C93E—H93J | 109.2 |
C124—C125—H125 | 121.0 | C92E—C93E—H93J | 109.2 |
C126—C125—H125 | 121.0 | H93I—C93E—H93J | 107.9 |
N121—C126—C125 | 123.3 (6) | C93E—C94E—C95E | 111.0 (7) |
N121—C126—H126 | 118.4 | C93E—C94E—H94I | 109.4 |
C125—C126—H126 | 118.4 | C95E—C94E—H94I | 109.4 |
C128—N127—C132 | 116.7 (8) | C93E—C94E—H94J | 109.4 |
C128—N127—Zn11viii | 124.4 (6) | C95E—C94E—H94J | 109.4 |
C132—N127—Zn11viii | 118.9 (6) | H94I—C94E—H94J | 108.0 |
N127—C128—C129 | 123.5 (9) | C90E—C95E—C94E | 110.0 (7) |
N127—C128—H128 | 118.2 | C90E—C95E—H95I | 109.7 |
C129—C128—H128 | 118.2 | C94E—C95E—H95I | 109.7 |
C130—C129—C128 | 119.0 (8) | C90E—C95E—H95J | 109.7 |
C130—C129—H129 | 120.5 | C94E—C95E—H95J | 109.7 |
C128—C129—H129 | 120.5 | H95I—C95E—H95J | 108.2 |
C131—C130—C129 | 117.9 (8) | C95F—C90F—C91F | 112.6 (12) |
C131—C130—C141 | 118.1 (7) | C95F—C90F—H90K | 109.1 |
C129—C130—C141 | 123.8 (7) | C91F—C90F—H90K | 109.1 |
C130—C131—C132 | 119.9 (8) | C95F—C90F—H90L | 109.1 |
C130—C131—H131 | 120.1 | C91F—C90F—H90L | 109.1 |
C132—C131—H131 | 120.1 | H90K—C90F—H90L | 107.8 |
N127—C132—C131 | 122.9 (8) | C92F—C91F—C90F | 110.5 (14) |
N127—C132—H132 | 118.5 | C92F—C91F—H91K | 109.6 |
C131—C132—H132 | 118.5 | C90F—C91F—H91K | 109.6 |
C138—N133—C134 | 118.5 (6) | C92F—C91F—H91L | 109.6 |
C138—N133—Zn2ix | 123.0 (5) | C90F—C91F—H91L | 109.6 |
C134—N133—Zn2ix | 117.5 (5) | H91K—C91F—H91L | 108.1 |
N133—C134—C135 | 122.1 (7) | C91F—C92F—C93F | 112.0 (14) |
N133—C134—H134 | 118.9 | C91F—C92F—H92K | 109.2 |
C135—C134—H134 | 118.9 | C93F—C92F—H92K | 109.2 |
C136—C135—C134 | 119.7 (8) | C91F—C92F—H92L | 109.2 |
C136—C135—H135 | 120.2 | C93F—C92F—H92L | 109.2 |
C134—C135—H135 | 120.2 | H92K—C92F—H92L | 107.9 |
C135—C136—C137 | 118.1 (7) | C92F—C93F—C94F | 112.9 (11) |
C135—C136—C143 | 118.9 (7) | C92F—C93F—H93K | 109.0 |
C137—C136—C143 | 123.0 (6) | C94F—C93F—H93K | 109.0 |
C136—C137—C138 | 118.8 (6) | C92F—C93F—H93L | 109.0 |
C136—C137—H137 | 120.6 | C94F—C93F—H93L | 109.0 |
C138—C137—H137 | 120.6 | H93K—C93F—H93L | 107.8 |
N133—C138—C137 | 122.8 (7) | C95F—C94F—C93F | 109.0 (16) |
N133—C138—H138 | 118.6 | C95F—C94F—H94K | 109.9 |
C137—C138—H138 | 118.6 | C93F—C94F—H94K | 109.9 |
N144—C139—N140 | 125.9 (6) | C95F—C94F—H94L | 109.9 |
N144—C139—C124 | 116.0 (6) | C93F—C94F—H94L | 109.9 |
N140—C139—C124 | 118.0 (6) | H94K—C94F—H94L | 108.3 |
C139—N140—C141 | 113.4 (6) | C94F—C95F—C90F | 109.4 (14) |
N142—C141—N140 | 125.7 (6) | C94F—C95F—H95K | 109.8 |
N142—C141—C130 | 115.6 (6) | C90F—C95F—H95K | 109.8 |
N140—C141—C130 | 118.5 (6) | C94F—C95F—H95L | 109.8 |
C143—N142—C141 | 115.1 (6) | C90F—C95F—H95L | 109.8 |
N142—C143—N144 | 125.5 (6) | H95K—C95F—H95L | 108.2 |
N142—C143—C136 | 116.5 (6) | C95G—C90G—C91G | 111 (2) |
N144—C143—C136 | 117.9 (6) | C95G—C90G—H90M | 109.5 |
C139—N144—C143 | 114.2 (6) | C91G—C90G—H90M | 109.5 |
C150—N145—C146 | 118.3 (6) | C95G—C90G—H90N | 109.5 |
C150—N145—Zn7 | 117.2 (4) | C91G—C90G—H90N | 109.5 |
C146—N145—Zn7 | 124.5 (5) | H90M—C90G—H90N | 108.1 |
N145—C146—C147 | 122.5 (6) | C92G—C91G—C90G | 116.6 (16) |
N145—C146—H146 | 118.7 | C92G—C91G—H91M | 108.1 |
C147—C146—H146 | 118.7 | C90G—C91G—H91M | 108.1 |
C146—C147—C148 | 119.1 (6) | C92G—C91G—H91N | 108.1 |
C146—C147—H147 | 120.4 | C90G—C91G—H91N | 108.1 |
C148—C147—H147 | 120.4 | H91M—C91G—H91N | 107.3 |
C147—C148—C149 | 119.0 (6) | C93G—C92G—C91G | 110 (2) |
C147—C148—C163 | 121.7 (6) | C93G—C92G—H92M | 109.6 |
C149—C148—C163 | 119.2 (6) | C91G—C92G—H92M | 109.6 |
C150—C149—C148 | 118.4 (7) | C93G—C92G—H92N | 109.6 |
C150—C149—H149 | 120.8 | C91G—C92G—H92N | 109.6 |
C148—C149—H149 | 120.8 | H92M—C92G—H92N | 108.1 |
N145—C150—C149 | 122.7 (6) | C92G—C93G—C94G | 109 (2) |
N145—C150—H150 | 118.6 | C92G—C93G—H93M | 109.8 |
C149—C150—H150 | 118.6 | C94G—C93G—H93M | 109.8 |
C152—N151—C156 | 119.0 (6) | C92G—C93G—H93N | 109.8 |
C152—N151—Zn10 | 122.4 (5) | C94G—C93G—H93N | 109.8 |
C156—N151—Zn10 | 118.6 (5) | H93M—C93G—H93N | 108.2 |
N151—C152—C153 | 121.7 (6) | C93G—C94G—C95G | 113 (2) |
N151—C152—H152 | 119.1 | C93G—C94G—H94M | 109.1 |
C153—C152—H152 | 119.1 | C95G—C94G—H94M | 109.1 |
C154—C153—C152 | 119.5 (6) | C93G—C94G—H94N | 109.1 |
C154—C153—H153 | 120.3 | C95G—C94G—H94N | 109.1 |
C152—C153—H153 | 120.3 | H94M—C94G—H94N | 107.8 |
C153—C154—C155 | 118.6 (6) | C90G—C95G—C94G | 114 (2) |
C153—C154—C165 | 122.2 (6) | C90G—C95G—H95M | 108.8 |
C155—C154—C165 | 119.2 (6) | C94G—C95G—H95M | 108.8 |
C154—C155—C156 | 119.1 (6) | C90G—C95G—H95N | 108.8 |
C154—C155—H155 | 120.4 | C94G—C95G—H95N | 108.8 |
C156—C155—H155 | 120.4 | H95M—C95G—H95N | 107.7 |
N151—C156—C155 | 122.0 (6) | C91H—C90H—C95H | 115 (2) |
N151—C156—H156 | 119.0 | C91H—C90H—H90O | 108.6 |
C155—C156—H156 | 119.0 | C95H—C90H—H90O | 108.6 |
C158—N157—C162 | 117.8 (7) | C91H—C90H—H90P | 108.6 |
C158—N157—Zn11 | 122.7 (5) | C95H—C90H—H90P | 108.6 |
C162—N157—Zn11 | 119.5 (5) | H90O—C90H—H90P | 107.6 |
N157—C158—C159 | 123.0 (7) | C90H—C91H—C92H | 126 (2) |
N157—C158—H158 | 118.5 | C90H—C91H—H91O | 105.7 |
C159—C158—H158 | 118.5 | C92H—C91H—H91O | 105.7 |
C160—C159—C158 | 118.5 (8) | C90H—C91H—H91P | 105.7 |
C160—C159—H159 | 120.7 | C92H—C91H—H91P | 105.7 |
C158—C159—H159 | 120.7 | H91O—C91H—H91P | 106.1 |
C159—C160—C161 | 118.5 (7) | C91H—C92H—C93H | 115 (2) |
C159—C160—C167 | 121.5 (7) | C91H—C92H—H92O | 108.5 |
C161—C160—C167 | 120.0 (7) | C93H—C92H—H92O | 108.5 |
C162—C161—C160 | 119.0 (7) | C91H—C92H—H92P | 108.5 |
C162—C161—H161 | 120.5 | C93H—C92H—H92P | 108.5 |
C160—C161—H161 | 120.5 | H92O—C92H—H92P | 107.5 |
N157—C162—C161 | 123.2 (8) | C92H—C93H—C94H | 115 (2) |
N157—C162—H162 | 118.4 | C92H—C93H—H93O | 108.5 |
C161—C162—H162 | 118.4 | C94H—C93H—H93O | 108.5 |
N168—C163—N164 | 125.6 (6) | C92H—C93H—H93P | 108.5 |
N168—C163—C148 | 117.5 (6) | C94H—C93H—H93P | 108.5 |
N164—C163—C148 | 116.9 (6) | H93O—C93H—H93P | 107.5 |
C165—N164—C163 | 113.8 (6) | C95H—C94H—C93H | 123 (3) |
N166—C165—N164 | 125.6 (6) | C95H—C94H—H94O | 106.5 |
N166—C165—C154 | 116.4 (6) | C93H—C94H—H94O | 106.5 |
N164—C165—C154 | 118.0 (6) | C95H—C94H—H94P | 106.5 |
C165—N166—C167 | 114.9 (6) | C93H—C94H—H94P | 106.5 |
N168—C167—N166 | 125.0 (6) | H94O—C94H—H94P | 106.5 |
N168—C167—C160 | 118.3 (6) | C94H—C95H—C90H | 111 (3) |
N166—C167—C160 | 116.7 (6) | C94H—C95H—H95O | 109.4 |
C167—N168—C163 | 115.0 (6) | C90H—C95H—H95O | 109.4 |
C170—N169—C174 | 119.0 (5) | C94H—C95H—H95P | 109.4 |
C170—N169—Zn10 | 120.1 (4) | C90H—C95H—H95P | 109.4 |
C174—N169—Zn10 | 119.8 (4) | H95O—C95H—H95P | 108.0 |
N169—C170—C171 | 122.5 (6) | C95I—C90I—C91I | 116 (2) |
N169—C170—H170 | 118.7 | C95I—C90I—H90Q | 108.3 |
C171—C170—H170 | 118.7 | C91I—C90I—H90Q | 108.3 |
C170—C171—C172 | 118.9 (6) | C95I—C90I—H90R | 108.3 |
C170—C171—H171 | 120.6 | C91I—C90I—H90R | 108.3 |
C172—C171—H171 | 120.6 | H90Q—C90I—H90R | 107.4 |
C171—C172—C173 | 118.7 (6) | C90I—C91I—C92I | 106 (2) |
C171—C172—C187 | 122.2 (6) | C90I—C91I—H91Q | 110.6 |
C173—C172—C187 | 118.9 (6) | C92I—C91I—H91Q | 110.6 |
C174—C173—C172 | 118.7 (6) | C90I—C91I—H91R | 110.6 |
C174—C173—H173 | 120.6 | C92I—C91I—H91R | 110.6 |
C172—C173—H173 | 120.6 | H91Q—C91I—H91R | 108.7 |
N169—C174—C173 | 122.1 (6) | C91I—C92I—C93I | 106.3 (19) |
N169—C174—H174 | 118.9 | C91I—C92I—H92Q | 110.5 |
C173—C174—H174 | 118.9 | C93I—C92I—H92Q | 110.5 |
C180—N175—C176 | 118.3 (5) | C91I—C92I—H92R | 110.5 |
C180—N175—Zn12 | 120.2 (4) | C93I—C92I—H92R | 110.5 |
C176—N175—Zn12 | 121.4 (4) | H92Q—C92I—H92R | 108.7 |
N175—C176—C177 | 122.3 (6) | C94I—C93I—C92I | 111 (2) |
N175—C176—H176 | 118.9 | C94I—C93I—H93Q | 109.4 |
C177—C176—H176 | 118.9 | C92I—C93I—H93Q | 109.4 |
C178—C177—C176 | 118.8 (6) | C94I—C93I—H93R | 109.4 |
C178—C177—H177 | 120.6 | C92I—C93I—H93R | 109.4 |
C176—C177—H177 | 120.6 | H93Q—C93I—H93R | 108.0 |
C177—C178—C179 | 119.3 (6) | C95I—C94I—C93I | 115 (2) |
C177—C178—C189 | 120.0 (6) | C95I—C94I—H94Q | 108.5 |
C179—C178—C189 | 120.7 (6) | C93I—C94I—H94Q | 108.5 |
C180—C179—C178 | 118.0 (6) | C95I—C94I—H94R | 108.5 |
C180—C179—H179 | 121.0 | C93I—C94I—H94R | 108.5 |
C178—C179—H179 | 121.0 | H94Q—C94I—H94R | 107.5 |
N175—C180—C179 | 123.3 (6) | C90I—C95I—C94I | 121 (2) |
N175—C180—H180 | 118.4 | C90I—C95I—H95Q | 107.1 |
C179—C180—H180 | 118.4 | C94I—C95I—H95Q | 107.1 |
C186—N181—C182 | 118.5 (6) | C90I—C95I—H95R | 107.1 |
C186—N181—Zn1x | 123.6 (4) | C94I—C95I—H95R | 107.1 |
C182—N181—Zn1x | 117.8 (4) | H95Q—C95I—H95R | 106.8 |
N181—C182—C183 | 122.8 (6) | C95K—C90K—C91K | 112 (2) |
N181—C182—H182 | 118.6 | C95K—C90K—H90S | 109.1 |
C183—C182—H182 | 118.6 | C91K—C90K—H90S | 109.1 |
C182—C183—C184 | 119.0 (6) | C95K—C90K—H90T | 109.1 |
C182—C183—H183 | 120.5 | C91K—C90K—H90T | 109.1 |
C184—C183—H183 | 120.5 | H90S—C90K—H90T | 107.9 |
C185—C184—C183 | 118.0 (6) | C92K—C91K—C90K | 113 (2) |
C185—C184—C191 | 122.3 (6) | C92K—C91K—H91S | 108.9 |
C183—C184—C191 | 119.6 (6) | C90K—C91K—H91S | 108.9 |
C184—C185—C186 | 119.3 (6) | C92K—C91K—H91T | 108.9 |
C184—C185—H185 | 120.4 | C90K—C91K—H91T | 108.9 |
C186—C185—H185 | 120.4 | H91S—C91K—H91T | 107.7 |
N181—C186—C185 | 122.3 (6) | C93K—C92K—C91K | 113 (3) |
N181—C186—H186 | 118.8 | C93K—C92K—H92S | 109.0 |
C185—C186—H186 | 118.8 | C91K—C92K—H92S | 109.0 |
N192—C187—N188 | 125.1 (6) | C93K—C92K—H92T | 109.0 |
N192—C187—C172 | 117.4 (5) | C91K—C92K—H92T | 109.0 |
N188—C187—C172 | 117.4 (6) | H92S—C92K—H92T | 107.8 |
C187—N188—C189 | 114.9 (5) | C92K—C93K—C94K | 112 (2) |
N190—C189—N188 | 125.2 (5) | C92K—C93K—H93S | 109.2 |
N190—C189—C178 | 118.5 (5) | C94K—C93K—H93S | 109.2 |
N188—C189—C178 | 116.3 (5) | C92K—C93K—H93T | 109.2 |
C189—N190—C191 | 114.7 (5) | C94K—C93K—H93T | 109.2 |
N192—C191—N190 | 125.3 (6) | H93S—C93K—H93T | 107.9 |
N192—C191—C184 | 115.9 (5) | C95K—C94K—C93K | 114 (2) |
N190—C191—C184 | 118.7 (5) | C95K—C94K—H94S | 108.7 |
C187—N192—C191 | 114.7 (5) | C93K—C94K—H94S | 108.7 |
O217—C201—O216 | 120.9 (11) | C95K—C94K—H94T | 108.7 |
O217—C201—C202 | 128.7 (10) | C93K—C94K—H94T | 108.7 |
O216—C201—C202 | 110.4 (8) | H94S—C94K—H94T | 107.6 |
C201—C202—C213 | 111.5 (10) | C94K—C95K—C90K | 112 (3) |
C201—C202—C203 | 100.2 (7) | C94K—C95K—H95S | 109.1 |
C213—C202—C203 | 116.5 (8) | C90K—C95K—H95S | 109.1 |
C201—C202—H202 | 109.4 | C94K—C95K—H95T | 109.1 |
C213—C202—H202 | 109.4 | C90K—C95K—H95T | 109.1 |
C203—C202—H202 | 109.4 | H95S—C95K—H95T | 107.9 |
C204—C203—C212 | 110.1 (7) | C95L—C90L—C91L | 108 (2) |
C204—C203—C202 | 120.8 (8) | C95L—C90L—H90U | 110.2 |
C212—C203—C202 | 100.7 (7) | C91L—C90L—H90U | 110.2 |
C204—C203—H203 | 108.2 | C95L—C90L—H90V | 110.2 |
C212—C203—H203 | 108.2 | C91L—C90L—H90V | 110.2 |
C202—C203—H203 | 108.2 | H90U—C90L—H90V | 108.5 |
C203—C204—C205 | 106.6 (7) | C92L—C91L—C90L | 115 (2) |
C203—C204—H20A | 110.4 | C92L—C91L—H91U | 108.6 |
C205—C204—H20A | 110.4 | C90L—C91L—H91U | 108.6 |
C203—C204—H20B | 110.4 | C92L—C91L—H91V | 108.6 |
C205—C204—H20B | 110.4 | C90L—C91L—H91V | 108.6 |
H20A—C204—H20B | 108.6 | H91U—C91L—H91V | 107.6 |
C204—C205—C206 | 113.6 (7) | C91L—C92L—C93L | 114 (2) |
C204—C205—H20C | 108.8 | C91L—C92L—H92U | 108.8 |
C206—C205—H20C | 108.8 | C93L—C92L—H92U | 108.8 |
C204—C205—H20D | 108.8 | C91L—C92L—H92V | 108.8 |
C206—C205—H20D | 108.8 | C93L—C92L—H92V | 108.8 |
H20C—C205—H20D | 107.7 | H92U—C92L—H92V | 107.7 |
C207—C206—C211 | 112.5 (6) | C94L—C93L—C92L | 110 (2) |
C207—C206—C205 | 107.2 (7) | C94L—C93L—H93U | 109.7 |
C211—C206—C205 | 111.7 (7) | C92L—C93L—H93U | 109.7 |
C207—C206—C214 | 106.1 (7) | C94L—C93L—H93V | 109.7 |
C211—C206—C214 | 110.3 (6) | C92L—C93L—H93V | 109.7 |
C205—C206—C214 | 108.8 (6) | H93U—C93L—H93V | 108.2 |
C208—C207—C206 | 124.9 (8) | C95L—C94L—C93L | 116 (2) |
C208—C207—H207 | 117.6 | C95L—C94L—H94U | 108.2 |
C206—C207—H207 | 117.6 | C93L—C94L—H94U | 108.2 |
C207—C208—C209 | 120.9 (8) | C95L—C94L—H94V | 108.2 |
C207—C208—H208 | 119.6 | C93L—C94L—H94V | 108.2 |
C209—C208—H208 | 119.6 | H94U—C94L—H94V | 107.4 |
O218—C209—C208 | 121.1 (8) | C90L—C95L—C94L | 113 (2) |
O218—C209—C210 | 119.9 (8) | C90L—C95L—H95U | 108.9 |
C208—C209—C210 | 118.9 (7) | C94L—C95L—H95U | 108.9 |
C211—C210—C215 | 128.5 (7) | C90L—C95L—H95V | 108.9 |
C211—C210—C209 | 118.8 (7) | C94L—C95L—H95V | 108.9 |
C215—C210—C209 | 112.7 (7) | H95U—C95L—H95V | 107.7 |
C210—C211—C212 | 126.3 (7) | C91M—C90M—C95M | 113 (2) |
C210—C211—C206 | 123.9 (7) | C91M—C90M—H90W | 109.1 |
C212—C211—C206 | 109.7 (6) | C95M—C90M—H90W | 109.1 |
O216—C212—C211 | 116.2 (7) | C91M—C90M—H90X | 109.1 |
O216—C212—C203 | 104.9 (6) | C95M—C90M—H90X | 109.1 |
C211—C212—C203 | 109.7 (6) | H90W—C90M—H90X | 107.8 |
O216—C212—H212 | 108.6 | C92M—C91M—C90M | 107.4 (19) |
C211—C212—H212 | 108.6 | C92M—C91M—H91W | 110.2 |
C203—C212—H212 | 108.6 | C90M—C91M—H91W | 110.2 |
C202—C213—H21A | 109.5 | C92M—C91M—H91X | 110.2 |
C202—C213—H21B | 109.5 | C90M—C91M—H91X | 110.2 |
H21A—C213—H21B | 109.5 | H91W—C91M—H91X | 108.5 |
C202—C213—H21C | 109.5 | C91M—C92M—C93M | 110 (2) |
H21A—C213—H21C | 109.5 | C91M—C92M—H92W | 109.6 |
H21B—C213—H21C | 109.5 | C93M—C92M—H92W | 109.6 |
C206—C214—H21D | 109.5 | C91M—C92M—H92X | 109.6 |
C206—C214—H21E | 109.5 | C93M—C92M—H92X | 109.6 |
H21D—C214—H21E | 109.5 | H92W—C92M—H92X | 108.1 |
C206—C214—H21F | 109.5 | C94M—C93M—C92M | 112 (2) |
H21D—C214—H21F | 109.5 | C94M—C93M—H93W | 109.2 |
H21E—C214—H21F | 109.5 | C92M—C93M—H93W | 109.2 |
C210—C215—H21G | 109.5 | C94M—C93M—H93X | 109.2 |
C210—C215—H21H | 109.5 | C92M—C93M—H93X | 109.2 |
H21G—C215—H21H | 109.5 | H93W—C93M—H93X | 107.9 |
C210—C215—H21I | 109.5 | C93M—C94M—C95M | 104.1 (19) |
H21G—C215—H21I | 109.5 | C93M—C94M—H94W | 110.9 |
H21H—C215—H21I | 109.5 | C95M—C94M—H94W | 110.9 |
C201—O216—C212 | 107.9 (7) | C93M—C94M—H94X | 110.9 |
O235—C219—O234 | 120.8 (8) | C95M—C94M—H94X | 110.9 |
O235—C219—C220 | 129.4 (8) | H94W—C94M—H94X | 109.0 |
O234—C219—C220 | 109.8 (7) | C90M—C95M—C94M | 109 (2) |
C221—C220—C231 | 116.6 (7) | C90M—C95M—H95W | 109.9 |
C221—C220—C219 | 100.6 (6) | C94M—C95M—H95W | 109.9 |
C231—C220—C219 | 112.5 (7) | C90M—C95M—H95X | 109.9 |
C221—C220—H220 | 108.9 | C94M—C95M—H95X | 109.9 |
C231—C220—H220 | 108.9 | H95W—C95M—H95X | 108.3 |
C219—C220—H220 | 108.9 | C95J—C90J—C91J | 111 (2) |
C222—C221—C220 | 120.8 (7) | C95J—C90J—H90Y | 109.5 |
C222—C221—C230 | 109.9 (6) | C91J—C90J—H90Y | 109.5 |
C220—C221—C230 | 100.6 (6) | C95J—C90J—H90Z | 109.5 |
C222—C221—H221 | 108.3 | C91J—C90J—H90Z | 109.5 |
C220—C221—H221 | 108.3 | H90Y—C90J—H90Z | 108.1 |
C230—C221—H221 | 108.3 | C90J—C91J—C92J | 107.0 (17) |
C221—C222—C223 | 107.2 (6) | C90J—C91J—H91Y | 110.3 |
C221—C222—H22A | 110.3 | C92J—C91J—H91Y | 110.3 |
C223—C222—H22A | 110.3 | C90J—C91J—H91Z | 110.3 |
C221—C222—H22B | 110.3 | C92J—C91J—H91Z | 110.3 |
C223—C222—H22B | 110.3 | H91Y—C91J—H91Z | 108.6 |
H22A—C222—H22B | 108.5 | C91J—C92J—C93J | 112.7 (18) |
C222—C223—C224 | 113.8 (6) | C91J—C92J—H92Y | 109.0 |
C222—C223—H22C | 108.8 | C93J—C92J—H92Y | 109.0 |
C224—C223—H22C | 108.8 | C91J—C92J—H92Z | 109.0 |
C222—C223—H22D | 108.8 | C93J—C92J—H92Z | 109.0 |
C224—C223—H22D | 108.8 | H92Y—C92J—H92Z | 107.8 |
H22C—C223—H22D | 107.7 | C94J—C93J—C92J | 108 (2) |
C225—C224—C229 | 112.2 (7) | C94J—C93J—H93Y | 110.0 |
C225—C224—C232 | 105.8 (7) | C92J—C93J—H93Y | 110.0 |
C229—C224—C232 | 108.7 (6) | C94J—C93J—H93Z | 110.0 |
C225—C224—C223 | 108.3 (6) | C92J—C93J—H93Z | 110.0 |
C229—C224—C223 | 112.2 (6) | H93Y—C93J—H93Z | 108.4 |
C232—C224—C223 | 109.5 (7) | C93J—C94J—C95J | 110.3 (18) |
C226—C225—C224 | 123.7 (8) | C93J—C94J—H94Y | 109.6 |
C226—C225—H225 | 118.2 | C95J—C94J—H94Y | 109.6 |
C224—C225—H225 | 118.2 | C93J—C94J—H94Z | 109.6 |
C225—C226—C227 | 121.8 (7) | C95J—C94J—H94Z | 109.6 |
C225—C226—H226 | 119.1 | H94Y—C94J—H94Z | 108.1 |
C227—C226—H226 | 119.1 | C90J—C95J—C94J | 111.4 (19) |
O236—C227—C226 | 120.7 (7) | C90J—C95J—H95Y | 109.3 |
O236—C227—C228 | 121.3 (8) | C94J—C95J—H95Y | 109.3 |
C226—C227—C228 | 117.9 (7) | C90J—C95J—H95Z | 109.3 |
C229—C228—C227 | 118.9 (7) | C94J—C95J—H95Z | 109.3 |
C229—C228—C233 | 127.3 (7) | H95Y—C95J—H95Z | 108.0 |
C227—C228—C233 | 113.8 (7) |
Symmetry codes: (i) x+1, y−1, z; (ii) x, y, z−1; (iii) x+1, y, z; (iv) x, y+1, z−1; (v) x−1, y, z−1; (vi) x+1, y, z+1; (vii) x−1, y, z; (viii) x, y−1, z+1; (ix) x, y, z+1; (x) x−1, y+1, z. |
D—H···A | D—H | H···A | D···A | D—H···A |
C2—H2···O236xi | 0.95 | 2.32 | 3.213 (9) | 157 |
C6—H6···O235 | 0.95 | 2.38 | 3.077 (9) | 130 |
C8—H8···I3 | 0.95 | 3.23 | 3.779 (7) | 119 |
C12—H12···I4 | 0.95 | 3.16 | 3.807 (7) | 127 |
C14—H14···I6 | 0.95 | 3.07 | 3.725 (7) | 127 |
C26—H26···I6 | 0.95 | 3.19 | 3.786 (6) | 123 |
C27—H27···I8xii | 0.95 | 3.28 | 4.099 (7) | 145 |
C30—H30···I10xiii | 0.95 | 3.10 | 3.944 (6) | 149 |
C36—H36···I7 | 0.95 | 3.19 | 3.840 (7) | 127 |
C38—H38···I7xii | 0.95 | 3.30 | 4.144 (7) | 150 |
C41—H41···I6xiii | 0.95 | 3.16 | 3.735 (7) | 121 |
C42—H42···I6xiii | 0.95 | 3.27 | 3.806 (7) | 117 |
C42—H42···N109iii | 0.95 | 2.63 | 3.226 (8) | 122 |
C50—H50···I8 | 0.95 | 3.17 | 3.695 (7) | 117 |
C54—H54···O254xiii | 0.95 | 2.61 | 3.359 (11) | 136 |
C56—H56···I11 | 0.95 | 3.15 | 3.814 (7) | 128 |
C60—H60···O289xiv | 0.95 | 2.38 | 3.274 (11) | 158 |
C66—H66···I23vi | 0.95 | 3.23 | 3.860 (7) | 126 |
C74—H74···I16xi | 0.95 | 3.27 | 4.132 (7) | 152 |
C77—H77···I14xv | 0.95 | 3.25 | 3.789 (7) | 118 |
C78—H78···I14xv | 0.95 | 3.16 | 3.758 (7) | 122 |
C78—H78···N55 | 0.95 | 2.67 | 3.268 (8) | 121 |
C80—H80···I14 | 0.95 | 3.26 | 3.827 (7) | 120 |
C81—H81···I15xi | 0.95 | 3.15 | 3.968 (7) | 146 |
C83—H83···I11xv | 0.95 | 3.30 | 3.980 (6) | 130 |
C86—H86···I16 | 0.95 | 3.07 | 3.760 (8) | 131 |
C98—H98···O218 | 0.95 | 2.37 | 3.029 (9) | 126 |
C99—H99···O218 | 0.95 | 2.58 | 3.123 (9) | 117 |
C102—H102···O217xi | 0.95 | 2.26 | 3.016 (10) | 136 |
C104—H104···I18 | 0.95 | 3.26 | 3.879 (7) | 125 |
C108—H108···I17 | 0.95 | 3.17 | 3.762 (9) | 122 |
C110—H110···I9vii | 0.95 | 3.16 | 3.812 (6) | 128 |
C114—H114···I10vii | 0.95 | 3.28 | 3.855 (7) | 121 |
C122—H122···I17 | 0.95 | 3.16 | 3.751 (8) | 122 |
C123—H123···I21ix | 0.95 | 3.24 | 4.079 (8) | 148 |
C126—H126···I3xv | 0.95 | 3.00 | 3.808 (7) | 143 |
C132—H132···I22viii | 0.95 | 3.03 | 3.722 (9) | 131 |
C134—H134···N7ix | 0.95 | 2.59 | 3.218 (9) | 124 |
C134—H134···I17xvi | 0.95 | 3.04 | 3.757 (8) | 134 |
C135—H135···I17xvi | 0.95 | 3.25 | 3.852 (8) | 124 |
C138—H138···I22ix | 0.95 | 3.32 | 4.104 (8) | 141 |
C150—H150···I14 | 0.95 | 3.31 | 3.793 (8) | 114 |
C156—H156···I19 | 0.95 | 3.06 | 3.746 (7) | 131 |
C162—H162···I21 | 0.95 | 3.03 | 3.662 (8) | 125 |
C170—H170···I2vii | 0.95 | 3.20 | 4.065 (7) | 152 |
C174—H174···I24xvii | 0.95 | 3.04 | 3.796 (6) | 137 |
C176—H176···I24 | 0.95 | 3.09 | 3.740 (7) | 127 |
C177—H177···I1vii | 0.95 | 3.28 | 4.039 (7) | 138 |
C179—H179···I19xvii | 0.95 | 3.12 | 3.971 (6) | 151 |
C182—H182···I2x | 0.95 | 3.11 | 3.713 (7) | 123 |
C202—H202···I11xviii | 1.00 | 3.24 | 4.103 (10) | 146 |
C212—H212···I11xviii | 1.00 | 3.14 | 4.044 (7) | 151 |
C248—H248···O272xix | 1.00 | 2.63 | 3.551 (12) | 153 |
C256—H256···I9 | 1.00 | 3.29 | 4.067 (8) | 136 |
Symmetry codes: (iii) x+1, y, z; (vi) x+1, y, z+1; (vii) x−1, y, z; (viii) x, y−1, z+1; (ix) x, y, z+1; (x) x−1, y+1, z; (xi) x, y+1, z; (xii) x, y−1, z; (xiii) −x+2, y+1/2, −z+1; (xiv) −x+1, y+1/2, −z+1; (xv) −x+1, y−1/2, −z+1; (xvi) −x+1, y−1/2, −z+2; (xvii) −x, y+1/2, −z; (xviii) −x+1, y−3/2, −z+1; (xix) −x+2, y−1/2, −z+1. |
C61.47H64.79I6.01N12O4.06Zn3 | F(000) = 7670 |
Mr = 1995.85 | Dx = 1.722 Mg m−3 |
Monoclinic, C2/c | Cu Kα radiation, λ = 1.54184 Å |
a = 34.4746 (8) Å | Cell parameters from 13143 reflections |
b = 15.0255 (3) Å | θ = 4.2–74.3° |
c = 30.1535 (9) Å | µ = 20.40 mm−1 |
β = 99.681 (2)° | T = 100 K |
V = 15397.0 (7) Å3 | Block, yellow |
Z = 8 | 0.18 × 0.14 × 0.07 mm |
SuperNova, Dual, Cu at zero, AtlasS2 diffractometer | 15886 independent reflections |
Radiation source: sealed X-ray tube, SuperNova (Cu) X-ray Source | 14374 reflections with I > 2σ(I) |
Mirror monochromator | Rint = 0.033 |
Detector resolution: 5.2332 pixels mm-1 | θmax = 76.2°, θmin = 3.5° |
ω scans | h = −43→39 |
Absorption correction: gaussian CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) Numerical absorption correction based on gaussian integration over a multifaceted crystal model Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. | k = −16→18 |
Tmin = 0.091, Tmax = 0.303 | l = −33→37 |
40991 measured reflections |
Refinement on F2 | Primary atom site location: iterative |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.081 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.214 | H-atom parameters constrained |
S = 1.20 | w = 1/[σ2(Fo2) + (0.0563P)2 + 291.9056P] where P = (Fo2 + 2Fc2)/3 |
15886 reflections | (Δ/σ)max = 0.001 |
1132 parameters | Δρmax = 1.00 e Å−3 |
431 restraints | Δρmin = −0.96 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) | |
Zn1 | 0.36863 (5) | 0.59477 (10) | 0.44686 (6) | 0.0721 (5) | |
Zn3 | 0.58275 (4) | 1.12515 (8) | 0.09529 (4) | 0.0462 (3) | |
N101 | 0.4139 (3) | 0.5048 (6) | 0.4500 (3) | 0.058 (2) | |
C102 | 0.4282 (5) | 0.4886 (13) | 0.4131 (6) | 0.110 (7) | |
H102 | 0.4163 | 0.5182 | 0.3864 | 0.132* | |
C103 | 0.4585 (5) | 0.4327 (13) | 0.4104 (5) | 0.100 (6) | |
H103 | 0.4664 | 0.4204 | 0.3823 | 0.120* | |
C104 | 0.4778 (3) | 0.3938 (6) | 0.4499 (3) | 0.049 (2) | |
C105 | 0.4627 (3) | 0.4065 (7) | 0.4877 (4) | 0.055 (2) | |
H105 | 0.4738 | 0.3768 | 0.5146 | 0.066* | |
C106 | 0.4308 (3) | 0.4631 (7) | 0.4873 (4) | 0.060 (3) | |
H106 | 0.4207 | 0.4724 | 0.5144 | 0.072* | |
N111 | 0.6375 (3) | 0.3447 (5) | 0.3180 (3) | 0.054 (2) | |
C112 | 0.6126 (5) | 0.4045 (10) | 0.3273 (6) | 0.097 (6) | |
H112 | 0.6120 | 0.4612 | 0.3133 | 0.117* | |
C113 | 0.5871 (5) | 0.3880 (11) | 0.3566 (6) | 0.106 (7) | |
H113 | 0.5680 | 0.4314 | 0.3606 | 0.127* | |
C114 | 0.5888 (3) | 0.3115 (7) | 0.3798 (3) | 0.048 (2) | |
C115 | 0.6171 (6) | 0.2567 (10) | 0.3749 (7) | 0.123 (8) | |
H115 | 0.6210 | 0.2041 | 0.3926 | 0.148* | |
C116 | 0.6409 (6) | 0.2754 (10) | 0.3443 (8) | 0.135 (10) | |
H116 | 0.6616 | 0.2348 | 0.3420 | 0.162* | |
N121 | 0.5667 (2) | −0.0208 (5) | 0.5508 (3) | 0.0464 (17) | |
C122 | 0.5897 (5) | 0.0023 (10) | 0.5220 (6) | 0.104 (6) | |
H122 | 0.6116 | −0.0350 | 0.5200 | 0.125* | |
C123 | 0.5846 (5) | 0.0754 (10) | 0.4949 (6) | 0.103 (7) | |
H123 | 0.6022 | 0.0886 | 0.4747 | 0.124* | |
C124 | 0.5523 (3) | 0.1303 (6) | 0.4980 (3) | 0.046 (2) | |
C125 | 0.5278 (3) | 0.1064 (7) | 0.5270 (3) | 0.048 (2) | |
H125 | 0.5054 | 0.1417 | 0.5295 | 0.057* | |
C126 | 0.5356 (3) | 0.0318 (7) | 0.5520 (4) | 0.054 (2) | |
H126 | 0.5179 | 0.0159 | 0.5717 | 0.065* | |
C131 | 0.5122 (3) | 0.3346 (6) | 0.4472 (3) | 0.0430 (19) | |
N132 | 0.5342 (3) | 0.3543 (5) | 0.4167 (3) | 0.0490 (18) | |
C133 | 0.5631 (3) | 0.2964 (6) | 0.4143 (3) | 0.0435 (19) | |
N134 | 0.5702 (2) | 0.2222 (5) | 0.4392 (3) | 0.0424 (16) | |
C135 | 0.5467 (2) | 0.2108 (6) | 0.4700 (3) | 0.0389 (17) | |
N136 | 0.5173 (2) | 0.2657 (5) | 0.4764 (3) | 0.0421 (16) | |
N141 | 0.6848 (3) | 0.4984 (5) | 0.2774 (3) | 0.054 (2) | |
C142 | 0.6636 (4) | 0.5529 (7) | 0.2492 (5) | 0.071 (4) | |
H142 | 0.6439 | 0.5285 | 0.2266 | 0.086* | |
C143 | 0.6686 (4) | 0.6447 (6) | 0.2509 (4) | 0.063 (3) | |
H143 | 0.6526 | 0.6822 | 0.2299 | 0.075* | |
C144 | 0.6971 (3) | 0.6801 (6) | 0.2832 (4) | 0.048 (2) | |
C145 | 0.7192 (4) | 0.6220 (7) | 0.3123 (5) | 0.067 (3) | |
H145 | 0.7397 | 0.6439 | 0.3346 | 0.081* | |
C146 | 0.7115 (4) | 0.5330 (8) | 0.3093 (5) | 0.068 (3) | |
H146 | 0.7260 | 0.4943 | 0.3309 | 0.082* | |
N151 | 0.6218 (2) | 1.0547 (5) | 0.1427 (3) | 0.0468 (18) | |
C152 | 0.6511 (3) | 1.0935 (6) | 0.1699 (4) | 0.052 (2) | |
H152 | 0.6568 | 1.1542 | 0.1649 | 0.063* | |
C153 | 0.6739 (3) | 1.0493 (6) | 0.2054 (3) | 0.051 (2) | |
H153 | 0.6944 | 1.0795 | 0.2246 | 0.061* | |
C154 | 0.6665 (3) | 0.9617 (6) | 0.2124 (3) | 0.0416 (19) | |
C155 | 0.6362 (4) | 0.9200 (7) | 0.1837 (5) | 0.076 (4) | |
H155 | 0.6312 | 0.8583 | 0.1867 | 0.092* | |
C156 | 0.6136 (4) | 0.9696 (7) | 0.1509 (5) | 0.079 (4) | |
H156 | 0.5913 | 0.9426 | 0.1333 | 0.095* | |
N161 | 0.8259 (3) | 1.0320 (6) | 0.4016 (3) | 0.058 (2) | |
C162 | 0.8045 (4) | 1.0757 (7) | 0.3673 (4) | 0.071 (4) | |
H162 | 0.8094 | 1.1373 | 0.3637 | 0.085* | |
C163 | 0.7756 (3) | 1.0352 (6) | 0.3371 (4) | 0.059 (3) | |
H163 | 0.7607 | 1.0685 | 0.3134 | 0.071* | |
C164 | 0.7684 (3) | 0.9448 (6) | 0.3418 (3) | 0.045 (2) | |
C165 | 0.7903 (3) | 0.8994 (7) | 0.3775 (4) | 0.055 (2) | |
H165 | 0.7862 | 0.8377 | 0.3819 | 0.066* | |
C166 | 0.8185 (4) | 0.9465 (7) | 0.4069 (4) | 0.060 (3) | |
H166 | 0.8331 | 0.9159 | 0.4318 | 0.072* | |
C171 | 0.7034 (3) | 0.7795 (6) | 0.2847 (4) | 0.046 (2) | |
N172 | 0.6807 (2) | 0.8237 (4) | 0.2524 (3) | 0.0428 (17) | |
C173 | 0.6896 (3) | 0.9101 (6) | 0.2492 (3) | 0.0428 (19) | |
N174 | 0.7180 (2) | 0.9515 (5) | 0.2766 (3) | 0.0413 (16) | |
C175 | 0.7376 (3) | 0.9018 (6) | 0.3097 (3) | 0.0411 (18) | |
N176 | 0.7315 (2) | 0.8123 (4) | 0.3142 (3) | 0.0423 (16) | |
C201 | 0.5573 (6) | 0.7865 (13) | 0.2416 (7) | 0.047 (4) | 0.508 (6) |
C202 | 0.5669 (7) | 0.7034 (16) | 0.2626 (8) | 0.062 (6) | 0.508 (6) |
H202 | 0.5556 | 0.6509 | 0.2484 | 0.075* | 0.508 (6) |
C203 | 0.5920 (8) | 0.6963 (15) | 0.3030 (8) | 0.064 (6) | 0.508 (6) |
O206 | 0.5721 (5) | 0.8590 (9) | 0.2605 (5) | 0.059 (4) | 0.508 (6) |
C204 | 0.6102 (8) | 0.7827 (16) | 0.3234 (9) | 0.065 (6) | 0.508 (6) |
C205 | 0.5983 (6) | 0.8583 (12) | 0.2995 (7) | 0.046 (4) | 0.508 (6) |
C207 | 0.6097 (7) | 0.9436 (15) | 0.3121 (10) | 0.067 (6) | 0.508 (6) |
C208 | 0.6395 (9) | 0.945 (2) | 0.3580 (9) | 0.076 (7) | 0.508 (6) |
C209 | 0.6504 (8) | 0.8727 (19) | 0.3778 (10) | 0.073 (7) | 0.508 (6) |
C210 | 0.6380 (7) | 0.7868 (17) | 0.3641 (9) | 0.068 (6) | 0.508 (6) |
C211 | 0.5309 (6) | 0.7958 (14) | 0.2000 (8) | 0.050 (5) | 0.508 (6) |
C212 | 0.5162 (6) | 0.8824 (13) | 0.1838 (9) | 0.060 (6) | 0.508 (6) |
H212 | 0.5263 | 0.9338 | 0.2001 | 0.072* | 0.508 (6) |
C213 | 0.4889 (10) | 0.8930 (18) | 0.1465 (10) | 0.082 (8) | 0.508 (6) |
H213 | 0.4791 | 0.9509 | 0.1383 | 0.098* | 0.508 (6) |
C214 | 0.4745 (6) | 0.8190 (17) | 0.1194 (8) | 0.060 (5) | 0.508 (6) |
C215 | 0.4898 (6) | 0.7347 (14) | 0.1339 (7) | 0.050 (4) | 0.508 (6) |
C216 | 0.5141 (7) | 0.7266 (15) | 0.1724 (8) | 0.058 (5) | 0.508 (6) |
H216 | 0.5209 | 0.6678 | 0.1823 | 0.070* | 0.508 (6) |
O217 | 0.5999 (7) | 0.6211 (11) | 0.3215 (7) | 0.094 (7) | 0.508 (6) |
O218 | 0.6041 (7) | 1.0158 (12) | 0.2910 (8) | 0.085 (6) | 0.508 (6) |
C219 | 0.5652 (10) | 1.059 (3) | 0.2902 (16) | 0.119 (15) | 0.508 (6) |
H21A | 0.5640 | 1.1142 | 0.2730 | 0.178* | 0.508 (6) |
H21B | 0.5443 | 1.0184 | 0.2761 | 0.178* | 0.508 (6) |
H21C | 0.5615 | 1.0717 | 0.3211 | 0.178* | 0.508 (6) |
O220 | 0.6479 (7) | 1.0347 (13) | 0.3713 (8) | 0.090 (6) | 0.508 (6) |
C221 | 0.6849 (8) | 1.0611 (19) | 0.3772 (14) | 0.096 (11) | 0.508 (6) |
H22A | 0.6864 | 1.1238 | 0.3863 | 0.144* | 0.508 (6) |
H22B | 0.7006 | 1.0249 | 0.4007 | 0.144* | 0.508 (6) |
H22C | 0.6952 | 1.0543 | 0.3490 | 0.144* | 0.508 (6) |
O222 | 0.6762 (7) | 0.8809 (17) | 0.4186 (10) | 0.123 (10) | 0.508 (6) |
C223 | 0.7088 (14) | 0.822 (4) | 0.4337 (13) | 0.18 (3) | 0.508 (6) |
H22D | 0.7225 | 0.8415 | 0.4632 | 0.275* | 0.508 (6) |
H22E | 0.6990 | 0.7613 | 0.4359 | 0.275* | 0.508 (6) |
H22F | 0.7271 | 0.8233 | 0.4121 | 0.275* | 0.508 (6) |
O224 | 0.6507 (6) | 0.7130 (14) | 0.3852 (6) | 0.082 (6) | 0.508 (6) |
C225 | 0.6301 (10) | 0.672 (3) | 0.4177 (13) | 0.105 (11) | 0.508 (6) |
H22G | 0.6441 | 0.6183 | 0.4296 | 0.158* | 0.508 (6) |
H22H | 0.6288 | 0.7140 | 0.4423 | 0.158* | 0.508 (6) |
H22I | 0.6033 | 0.6566 | 0.4032 | 0.158* | 0.508 (6) |
O226 | 0.4490 (5) | 0.8251 (10) | 0.0824 (5) | 0.066 (4) | 0.508 (6) |
C227 | 0.4319 (9) | 0.9101 (18) | 0.0688 (10) | 0.079 (7) | 0.508 (6) |
H22J | 0.4135 | 0.9035 | 0.0405 | 0.119* | 0.508 (6) |
H22K | 0.4179 | 0.9328 | 0.0922 | 0.119* | 0.508 (6) |
H22L | 0.4528 | 0.9520 | 0.0646 | 0.119* | 0.508 (6) |
O228 | 0.4746 (5) | 0.6699 (10) | 0.1041 (5) | 0.065 (4) | 0.508 (6) |
C229 | 0.4813 (13) | 0.5865 (17) | 0.1163 (9) | 0.108 (14) | 0.508 (6) |
H22M | 0.4690 | 0.5471 | 0.0921 | 0.162* | 0.508 (6) |
H22N | 0.5098 | 0.5757 | 0.1224 | 0.162* | 0.508 (6) |
H22O | 0.4703 | 0.5747 | 0.1436 | 0.162* | 0.508 (6) |
I11A | 0.3960 (3) | 0.7235 (5) | 0.3982 (4) | 0.0716 (18) | 0.48 (3) |
I12A | 0.3482 (2) | 0.6124 (12) | 0.5174 (4) | 0.088 (3) | 0.48 (3) |
Zn2A | 0.6717 (3) | 0.3605 (5) | 0.2694 (3) | 0.0478 (13) | 0.68 (3) |
I21A | 0.73327 (14) | 0.2663 (5) | 0.2938 (3) | 0.0762 (12) | 0.68 (3) |
I22A | 0.62992 (18) | 0.3401 (3) | 0.19280 (12) | 0.0776 (10) | 0.68 (3) |
I31A | 0.52413 (11) | 1.1535 (4) | 0.13571 (13) | 0.0543 (6) | 0.85 (2) |
I32A | 0.61963 (19) | 1.2353 (3) | 0.05501 (12) | 0.0593 (6) | 0.85 (2) |
I11B | 0.3849 (5) | 0.7304 (6) | 0.4123 (7) | 0.070 (4) | 0.27 (3) |
I12B | 0.3442 (5) | 0.5835 (8) | 0.5260 (4) | 0.073 (3) | 0.27 (3) |
Zn2B | 0.6777 (8) | 0.3672 (15) | 0.2757 (9) | 0.084 (6) | 0.32 (3) |
I21B | 0.7384 (5) | 0.2851 (8) | 0.3091 (9) | 0.093 (3) | 0.32 (3) |
I22B | 0.6373 (5) | 0.3378 (7) | 0.1973 (5) | 0.101 (3) | 0.32 (3) |
I31B | 0.5302 (7) | 1.1740 (14) | 0.1288 (7) | 0.053 (3) | 0.15 (2) |
I32B | 0.6321 (9) | 1.2205 (11) | 0.0556 (5) | 0.053 (4) | 0.15 (2) |
I11C | 0.3821 (7) | 0.7432 (10) | 0.4210 (12) | 0.139 (8) | 0.25 (3) |
I12C | 0.3426 (6) | 0.560 (3) | 0.5275 (8) | 0.129 (8) | 0.25 (3) |
C90A | 0.5073 (19) | 0.307 (2) | 0.243 (2) | 0.166 (16) | 0.5 |
H90A | 0.5298 | 0.2953 | 0.2677 | 0.199* | 0.5 |
H90B | 0.4994 | 0.2504 | 0.2280 | 0.199* | 0.5 |
C91A | 0.5205 (17) | 0.372 (3) | 0.2095 (16) | 0.160 (15) | 0.5 |
H91A | 0.5000 | 0.3742 | 0.1822 | 0.193* | 0.5 |
H91B | 0.5449 | 0.3494 | 0.2005 | 0.193* | 0.5 |
C92A | 0.5280 (16) | 0.468 (3) | 0.227 (2) | 0.192 (17) | 0.5 |
H92A | 0.5360 | 0.5064 | 0.2040 | 0.230* | 0.5 |
H92B | 0.5493 | 0.4680 | 0.2540 | 0.230* | 0.5 |
C93A | 0.4894 (16) | 0.503 (2) | 0.241 (2) | 0.177 (16) | 0.5 |
H93A | 0.4930 | 0.5645 | 0.2521 | 0.213* | 0.5 |
H93B | 0.4681 | 0.5022 | 0.2144 | 0.213* | 0.5 |
C94A | 0.4782 (18) | 0.442 (3) | 0.2780 (19) | 0.168 (15) | 0.5 |
H94A | 0.4991 | 0.4460 | 0.3048 | 0.202* | 0.5 |
H94B | 0.4535 | 0.4644 | 0.2866 | 0.202* | 0.5 |
C95A | 0.4726 (16) | 0.344 (3) | 0.2642 (19) | 0.161 (15) | 0.5 |
H95A | 0.4480 | 0.3381 | 0.2421 | 0.193* | 0.5 |
H95B | 0.4697 | 0.3083 | 0.2909 | 0.193* | 0.5 |
C90C | 0.598 (2) | 1.072 (5) | 0.272 (2) | 0.29 (3) | 0.492 (6) |
H90C | 0.6013 | 1.0315 | 0.2474 | 0.352* | 0.492 (6) |
H90D | 0.5959 | 1.1335 | 0.2601 | 0.352* | 0.492 (6) |
C91C | 0.6345 (19) | 1.066 (6) | 0.308 (3) | 0.30 (3) | 0.492 (6) |
H91C | 0.6366 | 1.1218 | 0.3261 | 0.361* | 0.492 (6) |
H91D | 0.6578 | 1.0633 | 0.2930 | 0.361* | 0.492 (6) |
C92C | 0.6358 (19) | 0.987 (6) | 0.340 (3) | 0.33 (3) | 0.492 (6) |
H92C | 0.6588 | 0.9924 | 0.3647 | 0.394* | 0.492 (6) |
H92D | 0.6383 | 0.9309 | 0.3239 | 0.394* | 0.492 (6) |
C93C | 0.597 (3) | 0.987 (6) | 0.360 (2) | 0.35 (3) | 0.492 (6) |
H93C | 0.5979 | 0.9401 | 0.3836 | 0.425* | 0.492 (6) |
H93D | 0.5931 | 1.0453 | 0.3741 | 0.425* | 0.492 (6) |
C94C | 0.564 (2) | 0.968 (5) | 0.320 (3) | 0.35 (3) | 0.492 (6) |
H94C | 0.5697 | 0.9142 | 0.3040 | 0.426* | 0.492 (6) |
H94D | 0.5385 | 0.9580 | 0.3315 | 0.426* | 0.492 (6) |
C95C | 0.5596 (17) | 1.049 (7) | 0.289 (3) | 0.34 (3) | 0.492 (6) |
H95C | 0.5391 | 1.0367 | 0.2622 | 0.407* | 0.492 (6) |
H95D | 0.5509 | 1.1012 | 0.3045 | 0.407* | 0.492 (6) |
C90D | 0.526 (3) | 0.801 (6) | 0.163 (3) | 0.29 (3) | 0.492 (6) |
H90E | 0.5404 | 0.8424 | 0.1466 | 0.346* | 0.492 (6) |
H90F | 0.4971 | 0.8100 | 0.1521 | 0.346* | 0.492 (6) |
C91D | 0.537 (3) | 0.704 (6) | 0.153 (2) | 0.32 (3) | 0.492 (6) |
H91E | 0.5645 | 0.7024 | 0.1487 | 0.382* | 0.492 (6) |
H91F | 0.5200 | 0.6832 | 0.1253 | 0.382* | 0.492 (6) |
C92D | 0.531 (2) | 0.643 (4) | 0.192 (3) | 0.33 (3) | 0.492 (6) |
H92E | 0.5344 | 0.5799 | 0.1838 | 0.399* | 0.492 (6) |
H92F | 0.5047 | 0.6505 | 0.1999 | 0.399* | 0.492 (6) |
C93D | 0.563 (3) | 0.666 (6) | 0.234 (3) | 0.32 (3) | 0.492 (6) |
H93E | 0.5870 | 0.6320 | 0.2323 | 0.386* | 0.492 (6) |
H93F | 0.5528 | 0.6478 | 0.2615 | 0.386* | 0.492 (6) |
C94D | 0.571 (2) | 0.766 (7) | 0.235 (2) | 0.31 (3) | 0.492 (6) |
H94E | 0.5793 | 0.7852 | 0.2668 | 0.366* | 0.492 (6) |
H94F | 0.5936 | 0.7782 | 0.2190 | 0.366* | 0.492 (6) |
C95D | 0.535 (3) | 0.818 (5) | 0.213 (3) | 0.30 (3) | 0.492 (6) |
H95E | 0.5401 | 0.8829 | 0.2186 | 0.361* | 0.492 (6) |
H95F | 0.5124 | 0.8015 | 0.2276 | 0.361* | 0.492 (6) |
C90E | 0.7084 (19) | 1.040 (4) | 0.5776 (19) | 0.22 (2) | 0.492 (6) |
H90G | 0.7093 | 1.0065 | 0.6061 | 0.270* | 0.492 (6) |
H90H | 0.6823 | 1.0686 | 0.5699 | 0.270* | 0.492 (6) |
C91E | 0.716 (2) | 0.977 (3) | 0.540 (2) | 0.26 (2) | 0.492 (6) |
H91G | 0.7392 | 0.9393 | 0.5499 | 0.314* | 0.492 (6) |
H91H | 0.6928 | 0.9374 | 0.5306 | 0.314* | 0.492 (6) |
C92E | 0.723 (2) | 1.035 (4) | 0.4994 (18) | 0.27 (2) | 0.492 (6) |
H92G | 0.7511 | 1.0380 | 0.4984 | 0.324* | 0.492 (6) |
H92H | 0.7094 | 1.0071 | 0.4710 | 0.324* | 0.492 (6) |
C93E | 0.7062 (18) | 1.128 (4) | 0.5040 (18) | 0.23 (2) | 0.492 (6) |
H93G | 0.6783 | 1.1239 | 0.5079 | 0.281* | 0.492 (6) |
H93H | 0.7073 | 1.1623 | 0.4761 | 0.281* | 0.492 (6) |
C94E | 0.730 (2) | 1.178 (3) | 0.544 (2) | 0.24 (2) | 0.492 (6) |
H94G | 0.7133 | 1.2258 | 0.5543 | 0.284* | 0.492 (6) |
H94H | 0.7534 | 1.2054 | 0.5357 | 0.284* | 0.492 (6) |
C95E | 0.7415 (18) | 1.111 (4) | 0.5825 (17) | 0.24 (2) | 0.492 (6) |
H95G | 0.7440 | 1.1405 | 0.6121 | 0.283* | 0.492 (6) |
H95H | 0.7670 | 1.0825 | 0.5800 | 0.283* | 0.492 (6) |
C90F | 0.655 (4) | 0.708 (15) | 0.431 (4) | 0.58 (6) | 0.492 (6) |
H90I | 0.6771 | 0.7511 | 0.4375 | 0.691* | 0.492 (6) |
H90J | 0.6553 | 0.6700 | 0.4578 | 0.691* | 0.492 (6) |
C91F | 0.660 (3) | 0.650 (10) | 0.390 (7) | 0.57 (6) | 0.492 (6) |
H91I | 0.6590 | 0.5863 | 0.3979 | 0.687* | 0.492 (6) |
H91J | 0.6863 | 0.6618 | 0.3815 | 0.687* | 0.492 (6) |
C92F | 0.627 (6) | 0.674 (9) | 0.351 (3) | 0.57 (6) | 0.492 (6) |
H92I | 0.6268 | 0.7386 | 0.3455 | 0.689* | 0.492 (6) |
H92J | 0.6319 | 0.6434 | 0.3231 | 0.689* | 0.492 (6) |
C93F | 0.588 (4) | 0.643 (10) | 0.363 (6) | 0.57 (6) | 0.492 (6) |
H93I | 0.5877 | 0.5782 | 0.3677 | 0.689* | 0.492 (6) |
H93J | 0.5659 | 0.6579 | 0.3379 | 0.689* | 0.492 (6) |
C94F | 0.581 (3) | 0.692 (14) | 0.406 (6) | 0.57 (6) | 0.492 (6) |
H94I | 0.5560 | 0.7248 | 0.4008 | 0.688* | 0.492 (6) |
H94J | 0.5806 | 0.6486 | 0.4306 | 0.688* | 0.492 (6) |
C95F | 0.616 (6) | 0.758 (7) | 0.420 (4) | 0.58 (6) | 0.492 (6) |
H95I | 0.6110 | 0.7927 | 0.4460 | 0.692* | 0.492 (6) |
H95J | 0.6167 | 0.7997 | 0.3945 | 0.692* | 0.492 (6) |
U11 | U22 | U33 | U12 | U13 | U23 | |
Zn1 | 0.0586 (9) | 0.0520 (8) | 0.0927 (12) | 0.0166 (7) | −0.0246 (8) | −0.0255 (8) |
Zn3 | 0.0610 (8) | 0.0298 (5) | 0.0435 (6) | 0.0017 (5) | −0.0036 (5) | −0.0025 (5) |
N101 | 0.054 (5) | 0.051 (5) | 0.064 (5) | 0.014 (4) | −0.002 (4) | 0.007 (4) |
C102 | 0.111 (12) | 0.138 (15) | 0.086 (10) | 0.076 (12) | 0.032 (9) | 0.061 (10) |
C103 | 0.107 (12) | 0.133 (14) | 0.061 (8) | 0.063 (11) | 0.015 (8) | 0.030 (9) |
C104 | 0.053 (5) | 0.038 (5) | 0.053 (5) | 0.004 (4) | 0.003 (4) | 0.006 (4) |
C105 | 0.054 (6) | 0.058 (6) | 0.049 (5) | 0.012 (5) | −0.003 (4) | −0.003 (5) |
C106 | 0.064 (7) | 0.055 (6) | 0.059 (6) | 0.017 (5) | 0.001 (5) | −0.006 (5) |
N111 | 0.061 (5) | 0.032 (4) | 0.072 (6) | 0.001 (4) | 0.018 (4) | 0.005 (4) |
C112 | 0.110 (12) | 0.076 (9) | 0.118 (13) | 0.034 (8) | 0.057 (10) | 0.058 (9) |
C113 | 0.098 (11) | 0.107 (12) | 0.129 (13) | 0.061 (10) | 0.065 (10) | 0.075 (11) |
C114 | 0.046 (5) | 0.046 (5) | 0.053 (5) | −0.007 (4) | 0.010 (4) | 0.003 (4) |
C115 | 0.160 (17) | 0.074 (9) | 0.167 (17) | 0.061 (10) | 0.121 (15) | 0.074 (11) |
C116 | 0.169 (18) | 0.069 (9) | 0.21 (2) | 0.064 (11) | 0.147 (18) | 0.073 (12) |
N121 | 0.052 (4) | 0.042 (4) | 0.046 (4) | 0.012 (3) | 0.012 (3) | 0.006 (3) |
C122 | 0.126 (13) | 0.079 (9) | 0.129 (13) | 0.063 (9) | 0.081 (11) | 0.056 (9) |
C123 | 0.113 (12) | 0.092 (10) | 0.128 (13) | 0.062 (9) | 0.088 (11) | 0.068 (10) |
C124 | 0.049 (5) | 0.039 (4) | 0.047 (5) | 0.005 (4) | 0.000 (4) | 0.002 (4) |
C125 | 0.037 (4) | 0.048 (5) | 0.057 (5) | 0.007 (4) | 0.004 (4) | 0.012 (4) |
C126 | 0.049 (5) | 0.054 (6) | 0.057 (6) | 0.001 (4) | 0.005 (4) | 0.016 (5) |
C131 | 0.043 (5) | 0.038 (4) | 0.045 (5) | 0.002 (4) | −0.002 (4) | 0.007 (4) |
N132 | 0.055 (5) | 0.039 (4) | 0.051 (4) | −0.001 (3) | 0.005 (4) | 0.006 (3) |
C133 | 0.038 (4) | 0.039 (4) | 0.050 (5) | −0.006 (4) | −0.001 (4) | 0.003 (4) |
N134 | 0.042 (4) | 0.035 (4) | 0.049 (4) | 0.001 (3) | 0.002 (3) | 0.007 (3) |
C135 | 0.034 (4) | 0.037 (4) | 0.043 (4) | 0.003 (3) | 0.000 (3) | 0.003 (3) |
N136 | 0.043 (4) | 0.039 (4) | 0.042 (4) | 0.001 (3) | 0.001 (3) | 0.005 (3) |
N141 | 0.064 (5) | 0.027 (4) | 0.072 (6) | −0.005 (3) | 0.017 (4) | 0.006 (4) |
C142 | 0.081 (8) | 0.034 (5) | 0.090 (9) | −0.007 (5) | −0.013 (7) | 0.006 (5) |
C143 | 0.075 (7) | 0.027 (4) | 0.077 (7) | 0.001 (4) | −0.015 (6) | 0.010 (4) |
C144 | 0.043 (5) | 0.031 (4) | 0.069 (6) | 0.002 (4) | 0.006 (4) | 0.008 (4) |
C145 | 0.062 (7) | 0.035 (5) | 0.099 (9) | 0.001 (5) | −0.005 (6) | 0.016 (5) |
C146 | 0.066 (7) | 0.047 (6) | 0.084 (8) | 0.003 (5) | −0.007 (6) | 0.021 (6) |
N151 | 0.053 (4) | 0.023 (3) | 0.058 (5) | 0.004 (3) | −0.006 (4) | −0.001 (3) |
C152 | 0.057 (6) | 0.027 (4) | 0.065 (6) | −0.005 (4) | −0.011 (5) | −0.001 (4) |
C153 | 0.062 (6) | 0.031 (4) | 0.054 (5) | 0.001 (4) | −0.006 (4) | 0.002 (4) |
C154 | 0.037 (4) | 0.033 (4) | 0.050 (5) | −0.002 (3) | −0.006 (4) | −0.001 (4) |
C155 | 0.082 (8) | 0.029 (5) | 0.098 (9) | −0.010 (5) | −0.042 (7) | 0.012 (5) |
C156 | 0.090 (9) | 0.036 (5) | 0.089 (9) | −0.013 (5) | −0.045 (7) | 0.011 (5) |
N161 | 0.056 (5) | 0.040 (4) | 0.069 (6) | 0.010 (4) | −0.016 (4) | −0.011 (4) |
C162 | 0.071 (7) | 0.040 (5) | 0.086 (8) | 0.007 (5) | −0.033 (6) | −0.003 (5) |
C163 | 0.058 (6) | 0.025 (4) | 0.084 (8) | 0.005 (4) | −0.019 (5) | −0.001 (4) |
C164 | 0.047 (5) | 0.032 (4) | 0.052 (5) | 0.006 (4) | −0.003 (4) | −0.002 (4) |
C165 | 0.063 (6) | 0.035 (5) | 0.064 (6) | 0.012 (4) | −0.001 (5) | −0.002 (4) |
C166 | 0.073 (7) | 0.039 (5) | 0.062 (6) | 0.015 (5) | −0.006 (5) | 0.000 (4) |
C171 | 0.048 (5) | 0.026 (4) | 0.064 (6) | 0.002 (4) | 0.012 (4) | 0.004 (4) |
N172 | 0.042 (4) | 0.022 (3) | 0.063 (5) | 0.000 (3) | 0.004 (3) | 0.002 (3) |
C173 | 0.038 (4) | 0.029 (4) | 0.059 (5) | 0.002 (3) | 0.002 (4) | 0.001 (4) |
N174 | 0.036 (4) | 0.027 (3) | 0.057 (4) | 0.005 (3) | −0.004 (3) | 0.002 (3) |
C175 | 0.040 (4) | 0.031 (4) | 0.052 (5) | 0.002 (3) | 0.006 (4) | 0.000 (4) |
N176 | 0.043 (4) | 0.024 (3) | 0.060 (5) | 0.004 (3) | 0.007 (3) | 0.005 (3) |
C201 | 0.045 (10) | 0.049 (10) | 0.050 (10) | −0.009 (8) | 0.017 (8) | −0.010 (8) |
C202 | 0.060 (13) | 0.058 (12) | 0.072 (14) | −0.002 (10) | 0.020 (11) | −0.016 (11) |
C203 | 0.079 (15) | 0.047 (11) | 0.066 (14) | 0.003 (11) | 0.010 (11) | −0.015 (10) |
O206 | 0.067 (9) | 0.043 (7) | 0.069 (9) | 0.004 (7) | 0.018 (7) | 0.008 (7) |
C204 | 0.074 (15) | 0.057 (12) | 0.074 (15) | −0.005 (11) | 0.039 (12) | 0.001 (11) |
C205 | 0.050 (10) | 0.033 (8) | 0.058 (11) | −0.006 (7) | 0.020 (8) | 0.000 (8) |
C207 | 0.063 (14) | 0.048 (12) | 0.098 (18) | 0.001 (10) | 0.038 (13) | −0.014 (12) |
C208 | 0.087 (18) | 0.081 (18) | 0.067 (15) | −0.017 (15) | 0.036 (14) | −0.022 (14) |
C209 | 0.063 (14) | 0.071 (16) | 0.086 (18) | −0.002 (12) | 0.012 (13) | −0.024 (14) |
C210 | 0.065 (14) | 0.060 (13) | 0.074 (15) | 0.013 (11) | −0.001 (11) | −0.018 (12) |
C211 | 0.039 (9) | 0.048 (10) | 0.066 (12) | −0.014 (8) | 0.019 (8) | −0.020 (9) |
C212 | 0.048 (11) | 0.035 (9) | 0.089 (16) | 0.012 (8) | −0.011 (10) | 0.003 (10) |
C213 | 0.11 (2) | 0.054 (14) | 0.081 (18) | 0.001 (14) | 0.017 (16) | 0.022 (13) |
C214 | 0.049 (11) | 0.072 (14) | 0.062 (13) | 0.014 (10) | 0.015 (9) | 0.020 (11) |
C215 | 0.049 (10) | 0.049 (10) | 0.056 (11) | 0.001 (8) | 0.017 (9) | 0.005 (9) |
C216 | 0.069 (13) | 0.047 (11) | 0.062 (13) | 0.007 (10) | 0.018 (10) | 0.002 (9) |
O217 | 0.128 (17) | 0.038 (8) | 0.102 (15) | 0.021 (9) | −0.017 (13) | 0.002 (9) |
O218 | 0.102 (14) | 0.054 (10) | 0.110 (15) | −0.010 (9) | 0.050 (13) | −0.005 (10) |
C219 | 0.09 (2) | 0.11 (3) | 0.14 (3) | 0.06 (2) | −0.02 (2) | −0.04 (2) |
O220 | 0.104 (15) | 0.062 (11) | 0.101 (15) | 0.017 (10) | 0.011 (12) | −0.015 (10) |
C221 | 0.064 (16) | 0.057 (15) | 0.17 (3) | −0.013 (12) | 0.036 (19) | −0.024 (18) |
O222 | 0.087 (14) | 0.106 (17) | 0.16 (2) | 0.006 (12) | −0.019 (15) | −0.041 (16) |
C223 | 0.19 (4) | 0.25 (5) | 0.10 (3) | 0.13 (4) | −0.01 (3) | −0.07 (3) |
O224 | 0.101 (14) | 0.095 (14) | 0.052 (9) | 0.029 (11) | 0.014 (9) | −0.009 (9) |
C225 | 0.08 (2) | 0.12 (3) | 0.11 (3) | 0.000 (19) | −0.015 (18) | 0.02 (2) |
O226 | 0.086 (11) | 0.052 (8) | 0.059 (9) | −0.001 (8) | 0.009 (8) | 0.007 (7) |
C227 | 0.079 (17) | 0.065 (15) | 0.091 (19) | 0.018 (13) | 0.007 (14) | 0.006 (14) |
O228 | 0.090 (12) | 0.051 (8) | 0.053 (8) | −0.003 (8) | 0.006 (8) | −0.005 (7) |
C229 | 0.22 (4) | 0.052 (14) | 0.047 (13) | 0.02 (2) | 0.002 (18) | −0.001 (11) |
I11A | 0.067 (2) | 0.0418 (18) | 0.097 (3) | 0.0015 (15) | −0.014 (2) | 0.0012 (17) |
I12A | 0.0562 (14) | 0.131 (7) | 0.074 (3) | 0.005 (3) | 0.0015 (15) | −0.040 (4) |
Zn2A | 0.064 (2) | 0.022 (2) | 0.061 (2) | 0.0003 (18) | 0.0207 (17) | 0.0063 (13) |
I21A | 0.0802 (12) | 0.0349 (16) | 0.126 (3) | 0.0179 (11) | 0.0531 (15) | 0.0246 (13) |
I22A | 0.133 (2) | 0.0430 (13) | 0.0550 (15) | −0.0124 (14) | 0.0112 (18) | −0.0060 (9) |
I31A | 0.0660 (9) | 0.0451 (13) | 0.0511 (9) | 0.0125 (8) | 0.0075 (7) | −0.0003 (8) |
I32A | 0.0792 (16) | 0.0374 (9) | 0.0591 (7) | −0.0081 (10) | 0.0055 (9) | 0.0021 (7) |
I11B | 0.069 (5) | 0.025 (3) | 0.110 (7) | 0.002 (3) | −0.003 (5) | −0.014 (3) |
I12B | 0.084 (6) | 0.065 (6) | 0.062 (4) | 0.022 (4) | −0.013 (3) | −0.013 (4) |
Zn2B | 0.097 (11) | 0.032 (4) | 0.140 (14) | −0.016 (5) | 0.071 (10) | −0.004 (6) |
I21B | 0.106 (5) | 0.032 (3) | 0.158 (9) | 0.023 (3) | 0.074 (6) | 0.021 (4) |
I22B | 0.139 (5) | 0.064 (4) | 0.121 (6) | −0.053 (4) | 0.083 (5) | −0.043 (4) |
I31B | 0.069 (6) | 0.039 (5) | 0.046 (4) | 0.004 (4) | −0.006 (3) | 0.008 (3) |
I32B | 0.075 (8) | 0.024 (4) | 0.047 (3) | −0.008 (4) | −0.023 (4) | 0.000 (3) |
I11C | 0.090 (7) | 0.034 (3) | 0.254 (18) | 0.018 (3) | −0.079 (10) | −0.037 (6) |
I12C | 0.079 (5) | 0.172 (19) | 0.129 (9) | 0.035 (8) | 0.001 (5) | −0.095 (11) |
C90A | 0.18 (3) | 0.17 (3) | 0.17 (3) | −0.02 (3) | 0.08 (3) | −0.04 (3) |
C91A | 0.17 (3) | 0.17 (3) | 0.15 (3) | −0.03 (3) | 0.07 (2) | −0.07 (3) |
C92A | 0.18 (3) | 0.22 (3) | 0.18 (3) | −0.01 (3) | 0.03 (3) | −0.09 (3) |
C93A | 0.18 (3) | 0.19 (3) | 0.18 (3) | −0.02 (3) | 0.07 (3) | −0.07 (3) |
C94A | 0.17 (3) | 0.16 (3) | 0.19 (3) | −0.03 (3) | 0.07 (3) | −0.02 (3) |
C95A | 0.16 (3) | 0.17 (3) | 0.17 (3) | −0.05 (3) | 0.09 (2) | 0.02 (3) |
C90C | 0.30 (4) | 0.36 (5) | 0.29 (4) | −0.05 (4) | 0.26 (4) | −0.02 (4) |
C91C | 0.30 (5) | 0.35 (5) | 0.31 (5) | −0.07 (4) | 0.22 (4) | −0.04 (4) |
C92C | 0.33 (5) | 0.38 (5) | 0.33 (5) | −0.07 (4) | 0.19 (4) | −0.02 (4) |
C93C | 0.34 (5) | 0.39 (5) | 0.36 (5) | −0.05 (4) | 0.15 (4) | −0.02 (4) |
C94C | 0.35 (5) | 0.39 (5) | 0.35 (5) | −0.05 (4) | 0.16 (4) | 0.01 (4) |
C95C | 0.34 (5) | 0.38 (5) | 0.34 (5) | −0.04 (4) | 0.19 (4) | −0.02 (4) |
C90D | 0.29 (4) | 0.31 (5) | 0.29 (5) | 0.00 (4) | 0.13 (4) | −0.02 (4) |
C91D | 0.33 (5) | 0.34 (5) | 0.31 (5) | −0.01 (4) | 0.11 (4) | −0.01 (4) |
C92D | 0.34 (5) | 0.35 (5) | 0.32 (5) | −0.01 (4) | 0.10 (4) | 0.00 (4) |
C93D | 0.31 (5) | 0.33 (5) | 0.33 (5) | −0.02 (4) | 0.09 (4) | −0.01 (4) |
C94D | 0.29 (5) | 0.31 (5) | 0.33 (5) | −0.01 (4) | 0.11 (4) | −0.01 (4) |
C95D | 0.30 (5) | 0.32 (5) | 0.31 (5) | −0.01 (4) | 0.12 (4) | −0.02 (4) |
C90E | 0.21 (4) | 0.31 (4) | 0.17 (3) | −0.04 (3) | 0.09 (3) | 0.01 (3) |
C91E | 0.27 (4) | 0.31 (4) | 0.22 (4) | −0.06 (4) | 0.06 (4) | 0.03 (3) |
C92E | 0.28 (4) | 0.32 (4) | 0.22 (4) | −0.01 (4) | 0.04 (4) | 0.02 (4) |
C93E | 0.24 (4) | 0.27 (4) | 0.20 (4) | 0.07 (3) | 0.05 (3) | −0.01 (3) |
C94E | 0.23 (4) | 0.27 (4) | 0.21 (4) | 0.10 (3) | 0.05 (3) | 0.02 (3) |
C95E | 0.25 (4) | 0.30 (4) | 0.17 (3) | 0.03 (3) | 0.08 (3) | 0.01 (3) |
C90F | 0.61 (7) | 0.58 (7) | 0.55 (7) | 0.01 (5) | 0.14 (5) | −0.01 (5) |
C91F | 0.61 (7) | 0.58 (7) | 0.55 (7) | 0.02 (5) | 0.15 (5) | −0.02 (5) |
C92F | 0.60 (7) | 0.58 (7) | 0.55 (7) | 0.02 (5) | 0.14 (5) | −0.02 (5) |
C93F | 0.60 (7) | 0.58 (7) | 0.55 (7) | 0.01 (5) | 0.13 (5) | −0.02 (5) |
C94F | 0.60 (7) | 0.58 (7) | 0.55 (7) | 0.00 (5) | 0.13 (5) | −0.01 (5) |
C95F | 0.61 (7) | 0.58 (7) | 0.55 (7) | 0.01 (5) | 0.13 (5) | −0.01 (5) |
Zn1—N101 | 2.055 (9) | C214—C215 | 1.41 (3) |
Zn1—N161i | 2.061 (8) | C215—C216 | 1.32 (3) |
Zn1—I12A | 2.366 (9) | C215—O228 | 1.37 (3) |
Zn1—I11B | 2.397 (16) | C216—H216 | 0.9500 |
Zn1—I11C | 2.432 (16) | O218—C219 | 1.49 (4) |
Zn1—I12B | 2.666 (18) | C219—H21A | 0.9800 |
Zn1—I11A | 2.693 (8) | C219—H21B | 0.9800 |
Zn1—I12C | 2.78 (3) | C219—H21C | 0.9800 |
Zn3—N121ii | 2.077 (8) | O220—C221 | 1.32 (3) |
Zn3—N151 | 2.079 (8) | C221—H22A | 0.9800 |
Zn3—I31B | 2.34 (2) | C221—H22B | 0.9800 |
Zn3—I32A | 2.520 (3) | C221—H22C | 0.9800 |
Zn3—I31A | 2.565 (4) | O222—C223 | 1.441 (19) |
Zn3—I32B | 2.66 (3) | C223—H22D | 0.9800 |
N101—C102 | 1.313 (18) | C223—H22E | 0.9800 |
N101—C106 | 1.333 (14) | C223—H22F | 0.9800 |
C102—C103 | 1.36 (2) | O224—C225 | 1.44 (4) |
C102—H102 | 0.9500 | C225—H22G | 0.9800 |
C103—C104 | 1.391 (16) | C225—H22H | 0.9800 |
C103—H103 | 0.9500 | C225—H22I | 0.9800 |
C104—C105 | 1.344 (15) | O226—C227 | 1.44 (3) |
C104—C131 | 1.495 (13) | C227—H22J | 0.9800 |
C105—C106 | 1.389 (14) | C227—H22K | 0.9800 |
C105—H105 | 0.9500 | C227—H22L | 0.9800 |
C106—H106 | 0.9500 | O228—C229 | 1.31 (3) |
N111—C116 | 1.302 (16) | C229—H22M | 0.9800 |
N111—C112 | 1.308 (17) | C229—H22N | 0.9800 |
N111—Zn2A | 2.044 (13) | C229—H22O | 0.9800 |
N111—Zn2B | 2.06 (3) | Zn2A—I22A | 2.526 (9) |
C112—C113 | 1.367 (19) | Zn2A—I21A | 2.554 (9) |
C112—H112 | 0.9500 | Zn2B—I21B | 2.49 (2) |
C113—C114 | 1.342 (16) | Zn2B—I22B | 2.57 (2) |
C113—H113 | 0.9500 | C90A—C91A | 1.54 (2) |
C114—C115 | 1.301 (17) | C90A—C95A | 1.54 (2) |
C114—C133 | 1.496 (13) | C90A—H90A | 0.9900 |
C115—C116 | 1.365 (19) | C90A—H90B | 0.9900 |
C115—H115 | 0.9500 | C91A—C92A | 1.54 (2) |
C116—H116 | 0.9500 | C91A—H91A | 0.9900 |
N121—C122 | 1.319 (16) | C91A—H91B | 0.9900 |
N121—C126 | 1.336 (13) | C92A—C93A | 1.55 (2) |
N121—Zn3iii | 2.077 (8) | C92A—H92A | 0.9900 |
C122—C123 | 1.362 (17) | C92A—H92B | 0.9900 |
C122—H122 | 0.9500 | C93A—C94A | 1.54 (2) |
C123—C124 | 1.400 (15) | C93A—H93A | 0.9900 |
C123—H123 | 0.9500 | C93A—H93B | 0.9900 |
C124—C125 | 1.361 (14) | C94A—C95A | 1.53 (2) |
C124—C135 | 1.470 (12) | C94A—H94A | 0.9900 |
C125—C126 | 1.354 (13) | C94A—H94B | 0.9900 |
C125—H125 | 0.9500 | C95A—H95A | 0.9900 |
C126—H126 | 0.9500 | C95A—H95B | 0.9900 |
C131—N132 | 1.320 (13) | C90C—C91C | 1.52 (2) |
C131—N136 | 1.352 (11) | C90C—C95C | 1.53 (2) |
N132—C133 | 1.334 (13) | C90C—H90C | 0.9900 |
C133—N134 | 1.344 (12) | C90C—H90D | 0.9900 |
N134—C135 | 1.341 (12) | C91C—C92C | 1.53 (2) |
C135—N136 | 1.348 (11) | C91C—H91C | 0.9900 |
N141—C142 | 1.311 (15) | C91C—H91D | 0.9900 |
N141—C146 | 1.323 (15) | C92C—C93C | 1.56 (2) |
N141—Zn2B | 1.99 (2) | C92C—H92C | 0.9900 |
N141—Zn2A | 2.126 (12) | C92C—H92D | 0.9900 |
C142—C143 | 1.390 (14) | C93C—C94C | 1.55 (2) |
C142—H142 | 0.9500 | C93C—H93C | 0.9900 |
C143—C144 | 1.368 (15) | C93C—H93D | 0.9900 |
C143—H143 | 0.9500 | C94C—C95C | 1.54 (2) |
C144—C145 | 1.375 (14) | C94C—H94C | 0.9900 |
C144—C171 | 1.509 (12) | C94C—H94D | 0.9900 |
C145—C146 | 1.363 (16) | C95C—H95C | 0.9900 |
C145—H145 | 0.9500 | C95C—H95D | 0.9900 |
C146—H146 | 0.9500 | C90D—C95D | 1.53 (2) |
N151—C152 | 1.327 (12) | C90D—C91D | 1.54 (2) |
N151—C156 | 1.341 (13) | C90D—H90E | 0.9900 |
C152—C153 | 1.386 (13) | C90D—H90F | 0.9900 |
C152—H152 | 0.9500 | C91D—C92D | 1.54 (2) |
C153—C154 | 1.363 (13) | C91D—H91E | 0.9900 |
C153—H153 | 0.9500 | C91D—H91F | 0.9900 |
C154—C155 | 1.388 (13) | C92D—C93D | 1.54 (2) |
C154—C173 | 1.473 (12) | C92D—H92E | 0.9900 |
C155—C156 | 1.371 (15) | C92D—H92F | 0.9900 |
C155—H155 | 0.9500 | C93D—C94D | 1.54 (2) |
C156—H156 | 0.9500 | C93D—H93E | 0.9900 |
N161—C166 | 1.325 (14) | C93D—H93F | 0.9900 |
N161—C162 | 1.338 (14) | C94D—C95D | 1.53 (2) |
N161—Zn1iv | 2.061 (8) | C94D—H94E | 0.9900 |
C162—C163 | 1.373 (14) | C94D—H94F | 0.9900 |
C162—H162 | 0.9500 | C95D—H95E | 0.9900 |
C163—C164 | 1.393 (13) | C95D—H95F | 0.9900 |
C163—H163 | 0.9500 | C90E—C91E | 1.54 (2) |
C164—C165 | 1.387 (14) | C90E—C95E | 1.55 (2) |
C164—C175 | 1.461 (12) | C90E—H90G | 0.9900 |
C165—C166 | 1.393 (15) | C90E—H90H | 0.9900 |
C165—H165 | 0.9500 | C91E—C92E | 1.54 (2) |
C166—H166 | 0.9500 | C91E—H91G | 0.9900 |
C171—N176 | 1.297 (13) | C91E—H91H | 0.9900 |
C171—N172 | 1.322 (12) | C92E—C93E | 1.53 (2) |
N172—C173 | 1.341 (11) | C92E—H92G | 0.9900 |
C173—N174 | 1.326 (11) | C92E—H92H | 0.9900 |
N174—C175 | 1.335 (11) | C93E—C94E | 1.53 (2) |
C175—N176 | 1.372 (11) | C93E—H93G | 0.9900 |
C201—O206 | 1.29 (2) | C93E—H93H | 0.9900 |
C201—C202 | 1.41 (3) | C94E—C95E | 1.54 (2) |
C201—C211 | 1.43 (3) | C94E—H94G | 0.9900 |
C202—C203 | 1.38 (3) | C94E—H94H | 0.9900 |
C202—H202 | 0.9500 | C95E—H95G | 0.9900 |
C203—O217 | 1.27 (3) | C95E—H95H | 0.9900 |
C203—C204 | 1.52 (3) | C90F—C91F | 1.54 (2) |
O206—C205 | 1.36 (3) | C90F—C95F | 1.54 (2) |
C204—C205 | 1.37 (3) | C90F—H90I | 0.9900 |
C204—C210 | 1.42 (4) | C90F—H90J | 0.9900 |
C205—C207 | 1.37 (3) | C91F—C92F | 1.54 (2) |
C207—O218 | 1.26 (3) | C91F—H91I | 0.9900 |
C207—C208 | 1.58 (4) | C91F—H91J | 0.9900 |
C208—C209 | 1.27 (4) | C92F—C93F | 1.54 (2) |
C208—O220 | 1.42 (3) | C92F—H92I | 0.9900 |
C209—O222 | 1.40 (4) | C92F—H92J | 0.9900 |
C209—C210 | 1.40 (4) | C93F—C94F | 1.54 (2) |
C210—O224 | 1.32 (3) | C93F—H93I | 0.9900 |
C211—C216 | 1.39 (3) | C93F—H93J | 0.9900 |
C211—C212 | 1.45 (3) | C94F—C95F | 1.54 (2) |
C212—C213 | 1.35 (4) | C94F—H94I | 0.9900 |
C212—H212 | 0.9500 | C94F—H94J | 0.9900 |
C213—C214 | 1.42 (4) | C95F—H95I | 0.9900 |
C213—H213 | 0.9500 | C95F—H95J | 0.9900 |
C214—O226 | 1.30 (3) | ||
N101—Zn1—N161i | 100.5 (4) | H22B—C221—H22C | 109.5 |
N101—Zn1—I12A | 111.8 (5) | C209—O222—C223 | 125 (3) |
N161i—Zn1—I12A | 111.1 (4) | O222—C223—H22D | 109.5 |
N101—Zn1—I11B | 110.4 (5) | O222—C223—H22E | 109.5 |
N161i—Zn1—I11B | 107.1 (4) | H22D—C223—H22E | 109.5 |
N101—Zn1—I11C | 115.7 (8) | O222—C223—H22F | 109.5 |
N161i—Zn1—I11C | 111.2 (6) | H22D—C223—H22F | 109.5 |
N101—Zn1—I12B | 105.6 (4) | H22E—C223—H22F | 109.5 |
N161i—Zn1—I12B | 105.4 (5) | C210—O224—C225 | 122 (2) |
I11B—Zn1—I12B | 125.1 (5) | O224—C225—H22G | 109.5 |
N101—Zn1—I11A | 99.5 (4) | O224—C225—H22H | 109.5 |
N161i—Zn1—I11A | 104.1 (3) | H22G—C225—H22H | 109.5 |
I12A—Zn1—I11A | 126.5 (2) | O224—C225—H22I | 109.5 |
N101—Zn1—I12C | 101.0 (6) | H22G—C225—H22I | 109.5 |
N161i—Zn1—I12C | 101.2 (6) | H22H—C225—H22I | 109.5 |
I11C—Zn1—I12C | 124.1 (6) | C214—O226—C227 | 119 (2) |
N121ii—Zn3—N151 | 97.5 (3) | O226—C227—H22J | 109.5 |
N121ii—Zn3—I31B | 112.0 (6) | O226—C227—H22K | 109.5 |
N151—Zn3—I31B | 108.7 (5) | H22J—C227—H22K | 109.5 |
N121ii—Zn3—I32A | 106.7 (2) | O226—C227—H22L | 109.5 |
N151—Zn3—I32A | 110.2 (3) | H22J—C227—H22L | 109.5 |
N121ii—Zn3—I31A | 106.6 (2) | H22K—C227—H22L | 109.5 |
N151—Zn3—I31A | 103.2 (3) | C229—O228—C215 | 118 (2) |
I32A—Zn3—I31A | 128.42 (8) | O228—C229—H22M | 109.5 |
N121ii—Zn3—I32B | 103.8 (5) | O228—C229—H22N | 109.5 |
N151—Zn3—I32B | 101.2 (6) | H22M—C229—H22N | 109.5 |
I31B—Zn3—I32B | 128.9 (3) | O228—C229—H22O | 109.5 |
C102—N101—C106 | 117.2 (10) | H22M—C229—H22O | 109.5 |
C102—N101—Zn1 | 118.2 (8) | H22N—C229—H22O | 109.5 |
C106—N101—Zn1 | 124.6 (8) | N111—Zn2A—N141 | 99.7 (5) |
N101—C102—C103 | 124.7 (13) | N111—Zn2A—I22A | 109.4 (5) |
N101—C102—H102 | 117.7 | N141—Zn2A—I22A | 107.4 (4) |
C103—C102—H102 | 117.7 | N111—Zn2A—I21A | 106.3 (4) |
C102—C103—C104 | 118.1 (14) | N141—Zn2A—I21A | 111.0 (5) |
C102—C103—H103 | 120.9 | I22A—Zn2A—I21A | 121.0 (4) |
C104—C103—H103 | 120.9 | N141—Zn2B—N111 | 103.8 (12) |
C105—C104—C103 | 118.0 (11) | N141—Zn2B—I21B | 113.0 (11) |
C105—C104—C131 | 123.6 (9) | N111—Zn2B—I21B | 105.9 (9) |
C103—C104—C131 | 118.2 (10) | N141—Zn2B—I22B | 103.8 (9) |
C104—C105—C106 | 120.0 (10) | N111—Zn2B—I22B | 102.9 (11) |
C104—C105—H105 | 120.0 | I21B—Zn2B—I22B | 125.1 (10) |
C106—C105—H105 | 120.0 | C91A—C90A—C95A | 112 (2) |
N101—C106—C105 | 121.8 (11) | C91A—C90A—H90A | 109.2 |
N101—C106—H106 | 119.1 | C95A—C90A—H90A | 109.2 |
C105—C106—H106 | 119.1 | C91A—C90A—H90B | 109.2 |
C116—N111—C112 | 114.4 (11) | C95A—C90A—H90B | 109.2 |
C116—N111—Zn2A | 121.7 (9) | H90A—C90A—H90B | 107.9 |
C112—N111—Zn2A | 123.7 (8) | C90A—C91A—C92A | 114 (3) |
C116—N111—Zn2B | 120.4 (10) | C90A—C91A—H91A | 108.7 |
C112—N111—Zn2B | 123.7 (10) | C92A—C91A—H91A | 108.7 |
N111—C112—C113 | 122.1 (12) | C90A—C91A—H91B | 108.7 |
N111—C112—H112 | 119.0 | C92A—C91A—H91B | 108.7 |
C113—C112—H112 | 119.0 | H91A—C91A—H91B | 107.6 |
C114—C113—C112 | 121.0 (13) | C91A—C92A—C93A | 108 (2) |
C114—C113—H113 | 119.5 | C91A—C92A—H92A | 110.2 |
C112—C113—H113 | 119.5 | C93A—C92A—H92A | 110.2 |
C115—C114—C113 | 116.9 (11) | C91A—C92A—H92B | 110.2 |
C115—C114—C133 | 121.7 (10) | C93A—C92A—H92B | 110.2 |
C113—C114—C133 | 120.9 (10) | H92A—C92A—H92B | 108.5 |
C114—C115—C116 | 119.5 (12) | C94A—C93A—C92A | 109 (3) |
C114—C115—H115 | 120.2 | C94A—C93A—H93A | 109.9 |
C116—C115—H115 | 120.2 | C92A—C93A—H93A | 109.9 |
N111—C116—C115 | 125.0 (13) | C94A—C93A—H93B | 109.9 |
N111—C116—H116 | 117.5 | C92A—C93A—H93B | 109.9 |
C115—C116—H116 | 117.5 | H93A—C93A—H93B | 108.3 |
C122—N121—C126 | 115.9 (9) | C95A—C94A—C93A | 114 (3) |
C122—N121—Zn3iii | 119.9 (7) | C95A—C94A—H94A | 108.8 |
C126—N121—Zn3iii | 123.9 (7) | C93A—C94A—H94A | 108.8 |
N121—C122—C123 | 125.2 (12) | C95A—C94A—H94B | 108.8 |
N121—C122—H122 | 117.4 | C93A—C94A—H94B | 108.8 |
C123—C122—H122 | 117.4 | H94A—C94A—H94B | 107.7 |
C122—C123—C124 | 117.3 (11) | C94A—C95A—C90A | 113 (2) |
C122—C123—H123 | 121.3 | C94A—C95A—H95A | 109.1 |
C124—C123—H123 | 121.3 | C90A—C95A—H95A | 109.1 |
C125—C124—C123 | 118.3 (9) | C94A—C95A—H95B | 109.1 |
C125—C124—C135 | 123.4 (9) | C90A—C95A—H95B | 109.1 |
C123—C124—C135 | 118.4 (9) | H95A—C95A—H95B | 107.8 |
C126—C125—C124 | 119.3 (9) | C91C—C90C—C95C | 115 (3) |
C126—C125—H125 | 120.3 | C91C—C90C—H90C | 108.6 |
C124—C125—H125 | 120.3 | C95C—C90C—H90C | 108.6 |
N121—C126—C125 | 124.0 (10) | C91C—C90C—H90D | 108.6 |
N121—C126—H126 | 118.0 | C95C—C90C—H90D | 108.6 |
C125—C126—H126 | 118.0 | H90C—C90C—H90D | 107.6 |
N132—C131—N136 | 126.8 (9) | C90C—C91C—C92C | 115 (3) |
N132—C131—C104 | 117.2 (8) | C90C—C91C—H91C | 108.4 |
N136—C131—C104 | 116.0 (8) | C92C—C91C—H91C | 108.4 |
C131—N132—C133 | 114.4 (8) | C90C—C91C—H91D | 108.4 |
N132—C133—N134 | 125.4 (9) | C92C—C91C—H91D | 108.4 |
N132—C133—C114 | 118.4 (8) | H91C—C91C—H91D | 107.5 |
N134—C133—C114 | 116.1 (8) | C91C—C92C—C93C | 108 (3) |
C135—N134—C133 | 114.6 (8) | C91C—C92C—H92C | 110.1 |
N134—C135—N136 | 125.4 (8) | C93C—C92C—H92C | 110.1 |
N134—C135—C124 | 117.8 (8) | C91C—C92C—H92D | 110.1 |
N136—C135—C124 | 116.7 (8) | C93C—C92C—H92D | 110.1 |
C135—N136—C131 | 113.1 (8) | H92C—C92C—H92D | 108.4 |
C142—N141—C146 | 118.1 (9) | C94C—C93C—C92C | 106 (3) |
C142—N141—Zn2B | 123.4 (11) | C94C—C93C—H93C | 110.5 |
C146—N141—Zn2B | 118.5 (11) | C92C—C93C—H93C | 110.5 |
C142—N141—Zn2A | 116.8 (8) | C94C—C93C—H93D | 110.5 |
C146—N141—Zn2A | 125.1 (7) | C92C—C93C—H93D | 110.5 |
N141—C142—C143 | 123.0 (11) | H93C—C93C—H93D | 108.7 |
N141—C142—H142 | 118.5 | C95C—C94C—C93C | 108 (3) |
C143—C142—H142 | 118.5 | C95C—C94C—H94C | 110.0 |
C144—C143—C142 | 118.7 (10) | C93C—C94C—H94C | 110.0 |
C144—C143—H143 | 120.6 | C95C—C94C—H94D | 110.0 |
C142—C143—H143 | 120.6 | C93C—C94C—H94D | 110.0 |
C143—C144—C145 | 117.6 (9) | H94C—C94C—H94D | 108.4 |
C143—C144—C171 | 119.3 (9) | C90C—C95C—C94C | 113 (3) |
C145—C144—C171 | 123.1 (10) | C90C—C95C—H95C | 109.0 |
C146—C145—C144 | 120.0 (11) | C94C—C95C—H95C | 109.0 |
C146—C145—H145 | 120.0 | C90C—C95C—H95D | 109.0 |
C144—C145—H145 | 120.0 | C94C—C95C—H95D | 109.0 |
N141—C146—C145 | 122.5 (11) | H95C—C95C—H95D | 107.8 |
N141—C146—H146 | 118.7 | C95D—C90D—C91D | 109 (2) |
C145—C146—H146 | 118.7 | C95D—C90D—H90E | 109.8 |
C152—N151—C156 | 117.8 (9) | C91D—C90D—H90E | 109.8 |
C152—N151—Zn3 | 122.7 (6) | C95D—C90D—H90F | 109.8 |
C156—N151—Zn3 | 118.8 (7) | C91D—C90D—H90F | 109.8 |
N151—C152—C153 | 122.8 (9) | H90E—C90D—H90F | 108.2 |
N151—C152—H152 | 118.6 | C90D—C91D—C92D | 111 (3) |
C153—C152—H152 | 118.6 | C90D—C91D—H91E | 109.5 |
C154—C153—C152 | 119.1 (9) | C92D—C91D—H91E | 109.5 |
C154—C153—H153 | 120.5 | C90D—C91D—H91F | 109.5 |
C152—C153—H153 | 120.5 | C92D—C91D—H91F | 109.5 |
C153—C154—C155 | 118.7 (9) | H91E—C91D—H91F | 108.0 |
C153—C154—C173 | 122.2 (8) | C91D—C92D—C93D | 109 (3) |
C155—C154—C173 | 119.2 (8) | C91D—C92D—H92E | 109.8 |
C156—C155—C154 | 118.7 (9) | C93D—C92D—H92E | 109.8 |
C156—C155—H155 | 120.6 | C91D—C92D—H92F | 109.8 |
C154—C155—H155 | 120.6 | C93D—C92D—H92F | 109.8 |
N151—C156—C155 | 122.7 (10) | H92E—C92D—H92F | 108.3 |
N151—C156—H156 | 118.6 | C92D—C93D—C94D | 111 (2) |
C155—C156—H156 | 118.6 | C92D—C93D—H93E | 109.5 |
C166—N161—C162 | 118.5 (9) | C94D—C93D—H93E | 109.5 |
C166—N161—Zn1iv | 119.6 (7) | C92D—C93D—H93F | 109.5 |
C162—N161—Zn1iv | 121.8 (7) | C94D—C93D—H93F | 109.5 |
N161—C162—C163 | 122.6 (10) | H93E—C93D—H93F | 108.1 |
N161—C162—H162 | 118.7 | C95D—C94D—C93D | 110 (3) |
C163—C162—H162 | 118.7 | C95D—C94D—H94E | 109.6 |
C162—C163—C164 | 119.1 (10) | C93D—C94D—H94E | 109.6 |
C162—C163—H163 | 120.5 | C95D—C94D—H94F | 109.6 |
C164—C163—H163 | 120.5 | C93D—C94D—H94F | 109.6 |
C165—C164—C163 | 118.4 (9) | H94E—C94D—H94F | 108.1 |
C165—C164—C175 | 122.5 (9) | C94D—C95D—C90D | 111 (3) |
C163—C164—C175 | 119.0 (9) | C94D—C95D—H95E | 109.4 |
C164—C165—C166 | 118.3 (9) | C90D—C95D—H95E | 109.4 |
C164—C165—H165 | 120.8 | C94D—C95D—H95F | 109.4 |
C166—C165—H165 | 120.8 | C90D—C95D—H95F | 109.4 |
N161—C166—C165 | 122.9 (10) | H95E—C95D—H95F | 108.0 |
N161—C166—H166 | 118.5 | C91E—C90E—C95E | 106 (3) |
C165—C166—H166 | 118.5 | C91E—C90E—H90G | 110.5 |
N176—C171—N172 | 126.5 (8) | C95E—C90E—H90G | 110.5 |
N176—C171—C144 | 119.1 (8) | C91E—C90E—H90H | 110.5 |
N172—C171—C144 | 114.2 (9) | C95E—C90E—H90H | 110.5 |
C171—N172—C173 | 115.2 (8) | H90G—C90E—H90H | 108.7 |
N174—C173—N172 | 124.2 (8) | C92E—C91E—C90E | 108 (2) |
N174—C173—C154 | 118.2 (8) | C92E—C91E—H91G | 110.1 |
N172—C173—C154 | 117.6 (8) | C90E—C91E—H91G | 110.1 |
C173—N174—C175 | 115.6 (7) | C92E—C91E—H91H | 110.1 |
N174—C175—N176 | 123.7 (8) | C90E—C91E—H91H | 110.1 |
N174—C175—C164 | 117.9 (8) | H91G—C91E—H91H | 108.5 |
N176—C175—C164 | 118.3 (8) | C93E—C92E—C91E | 110 (3) |
C171—N176—C175 | 114.5 (8) | C93E—C92E—H92G | 109.7 |
O206—C201—C202 | 120.2 (19) | C91E—C92E—H92G | 109.7 |
O206—C201—C211 | 116.8 (18) | C93E—C92E—H92H | 109.7 |
C202—C201—C211 | 123.1 (19) | C91E—C92E—H92H | 109.7 |
C203—C202—C201 | 122 (2) | H92G—C92E—H92H | 108.2 |
C203—C202—H202 | 119.0 | C92E—C93E—C94E | 111 (3) |
C201—C202—H202 | 119.0 | C92E—C93E—H93G | 109.3 |
O217—C203—C202 | 121 (2) | C94E—C93E—H93G | 109.3 |
O217—C203—C204 | 123 (2) | C92E—C93E—H93H | 109.3 |
C202—C203—C204 | 116 (2) | C94E—C93E—H93H | 109.3 |
C201—O206—C205 | 122.0 (16) | H93G—C93E—H93H | 108.0 |
C205—C204—C210 | 121 (2) | C93E—C94E—C95E | 108 (2) |
C205—C204—C203 | 115 (2) | C93E—C94E—H94G | 110.1 |
C210—C204—C203 | 124 (2) | C95E—C94E—H94G | 110.1 |
O206—C205—C204 | 124.0 (19) | C93E—C94E—H94H | 110.1 |
O206—C205—C207 | 110.5 (19) | C95E—C94E—H94H | 110.1 |
C204—C205—C207 | 125 (2) | H94G—C94E—H94H | 108.4 |
O218—C207—C205 | 131 (3) | C94E—C95E—C90E | 106 (2) |
O218—C207—C208 | 117 (2) | C94E—C95E—H95G | 110.5 |
C205—C207—C208 | 112 (2) | C90E—C95E—H95G | 110.5 |
C209—C208—O220 | 130 (3) | C94E—C95E—H95H | 110.5 |
C209—C208—C207 | 120 (2) | C90E—C95E—H95H | 110.5 |
O220—C208—C207 | 110 (3) | H95G—C95E—H95H | 108.7 |
C208—C209—O222 | 116 (3) | C91F—C90F—C95F | 108 (3) |
C208—C209—C210 | 127 (3) | C91F—C90F—H90I | 110.1 |
O222—C209—C210 | 117 (3) | C95F—C90F—H90I | 110.1 |
O224—C210—C209 | 125 (2) | C91F—C90F—H90J | 110.1 |
O224—C210—C204 | 120 (2) | C95F—C90F—H90J | 110.1 |
C209—C210—C204 | 115 (2) | H90I—C90F—H90J | 108.4 |
C216—C211—C201 | 126 (2) | C90F—C91F—C92F | 108 (3) |
C216—C211—C212 | 112 (2) | C90F—C91F—H91I | 110.0 |
C201—C211—C212 | 121.2 (18) | C92F—C91F—H91I | 110.0 |
C213—C212—C211 | 123 (2) | C90F—C91F—H91J | 110.0 |
C213—C212—H212 | 118.6 | C92F—C91F—H91J | 110.0 |
C211—C212—H212 | 118.6 | H91I—C91F—H91J | 108.4 |
C212—C213—C214 | 121 (2) | C93F—C92F—C91F | 109 (3) |
C212—C213—H213 | 119.5 | C93F—C92F—H92I | 109.9 |
C214—C213—H213 | 119.5 | C91F—C92F—H92I | 109.9 |
O226—C214—C215 | 119 (2) | C93F—C92F—H92J | 109.9 |
O226—C214—C213 | 124 (2) | C91F—C92F—H92J | 109.9 |
C215—C214—C213 | 117 (2) | H92I—C92F—H92J | 108.3 |
C216—C215—O228 | 129 (2) | C92F—C93F—C94F | 108 (3) |
C216—C215—C214 | 120 (2) | C92F—C93F—H93I | 110.1 |
O228—C215—C214 | 110.7 (19) | C94F—C93F—H93I | 110.1 |
C215—C216—C211 | 127 (2) | C92F—C93F—H93J | 110.1 |
C215—C216—H216 | 116.7 | C94F—C93F—H93J | 110.1 |
C211—C216—H216 | 116.7 | H93I—C93F—H93J | 108.4 |
C207—O218—C219 | 116 (3) | C95F—C94F—C93F | 109 (3) |
O218—C219—H21A | 109.5 | C95F—C94F—H94I | 110.0 |
O218—C219—H21B | 109.5 | C93F—C94F—H94I | 110.0 |
H21A—C219—H21B | 109.5 | C95F—C94F—H94J | 110.0 |
O218—C219—H21C | 109.5 | C93F—C94F—H94J | 110.0 |
H21A—C219—H21C | 109.5 | H94I—C94F—H94J | 108.4 |
H21B—C219—H21C | 109.5 | C94F—C95F—C90F | 111 (3) |
C221—O220—C208 | 118 (2) | C94F—C95F—H95I | 109.4 |
O220—C221—H22A | 109.5 | C90F—C95F—H95I | 109.4 |
O220—C221—H22B | 109.5 | C94F—C95F—H95J | 109.4 |
H22A—C221—H22B | 109.5 | C90F—C95F—H95J | 109.4 |
O220—C221—H22C | 109.5 | H95I—C95F—H95J | 108.0 |
H22A—C221—H22C | 109.5 | ||
C106—N101—C102—C103 | 0 (3) | C165—C164—C175—N174 | 179.6 (10) |
Zn1—N101—C102—C103 | 178.4 (17) | C163—C164—C175—N174 | 1.2 (15) |
N101—C102—C103—C104 | −4 (3) | C165—C164—C175—N176 | −2.9 (15) |
C102—C103—C104—C105 | 7 (3) | C163—C164—C175—N176 | 178.6 (10) |
C102—C103—C104—C131 | −177.9 (16) | N172—C171—N176—C175 | −1.2 (15) |
C103—C104—C105—C106 | −5.3 (19) | C144—C171—N176—C175 | 173.2 (9) |
C131—C104—C105—C106 | 179.6 (10) | N174—C175—N176—C171 | −3.3 (14) |
C102—N101—C106—C105 | 2 (2) | C164—C175—N176—C171 | 179.4 (9) |
Zn1—N101—C106—C105 | −176.5 (9) | O206—C201—C202—C203 | 0 (3) |
C104—C105—C106—N101 | 1.1 (18) | C211—C201—C202—C203 | −179 (2) |
C116—N111—C112—C113 | −11 (3) | C201—C202—C203—O217 | 179 (2) |
Zn2A—N111—C112—C113 | 172.8 (16) | C201—C202—C203—C204 | −2 (3) |
Zn2B—N111—C112—C113 | −178.0 (18) | C202—C201—O206—C205 | 3 (3) |
N111—C112—C113—C114 | 5 (3) | C211—C201—O206—C205 | −178.3 (17) |
C112—C113—C114—C115 | 4 (3) | O217—C203—C204—C205 | −179 (2) |
C112—C113—C114—C133 | 175.3 (16) | C202—C203—C204—C205 | 2 (3) |
C113—C114—C115—C116 | −6 (3) | O217—C203—C204—C210 | 1 (4) |
C133—C114—C115—C116 | −177.0 (19) | C202—C203—C204—C210 | −178 (2) |
C112—N111—C116—C115 | 10 (3) | C201—O206—C205—C204 | −3 (3) |
Zn2A—N111—C116—C115 | −174 (2) | C201—O206—C205—C207 | 179.5 (18) |
Zn2B—N111—C116—C115 | 177 (2) | C210—C204—C205—O206 | 180 (2) |
C114—C115—C116—N111 | −1 (4) | C203—C204—C205—O206 | 0 (3) |
C126—N121—C122—C123 | 2 (3) | C210—C204—C205—C207 | −3 (3) |
Zn3iii—N121—C122—C123 | −172.2 (18) | C203—C204—C205—C207 | 178 (2) |
N121—C122—C123—C124 | 0 (3) | O206—C205—C207—O218 | −11 (3) |
C122—C123—C124—C125 | −1 (3) | C204—C205—C207—O218 | 171 (2) |
C122—C123—C124—C135 | 178.5 (16) | O206—C205—C207—C208 | 178.6 (17) |
C123—C124—C125—C126 | 1.0 (18) | C204—C205—C207—C208 | 1 (3) |
C135—C124—C125—C126 | −178.9 (9) | O218—C207—C208—C209 | −171 (3) |
C122—N121—C126—C125 | −2.1 (19) | C205—C207—C208—C209 | 1 (3) |
Zn3iii—N121—C126—C125 | 171.4 (8) | O218—C207—C208—O220 | 13 (3) |
C124—C125—C126—N121 | 0.8 (17) | C205—C207—C208—O220 | −175 (2) |
C105—C104—C131—N132 | −152.3 (10) | O220—C208—C209—O222 | −3 (5) |
C103—C104—C131—N132 | 32.7 (16) | C207—C208—C209—O222 | −179 (2) |
C105—C104—C131—N136 | 28.2 (14) | O220—C208—C209—C210 | 174 (3) |
C103—C104—C131—N136 | −146.9 (13) | C207—C208—C209—C210 | −2 (4) |
N136—C131—N132—C133 | 3.1 (14) | C208—C209—C210—O224 | 179 (3) |
C104—C131—N132—C133 | −176.5 (8) | O222—C209—C210—O224 | −5 (4) |
C131—N132—C133—N134 | 1.3 (14) | C208—C209—C210—C204 | 0 (4) |
C131—N132—C133—C114 | 178.2 (8) | O222—C209—C210—C204 | 177 (2) |
C115—C114—C133—N132 | −178.6 (15) | C205—C204—C210—O224 | −176 (2) |
C113—C114—C133—N132 | 10.3 (17) | C203—C204—C210—O224 | 3 (4) |
C115—C114—C133—N134 | −1.4 (18) | C205—C204—C210—C209 | 2 (4) |
C113—C114—C133—N134 | −172.5 (13) | C203—C204—C210—C209 | −178 (2) |
N132—C133—N134—C135 | −3.3 (13) | O206—C201—C211—C216 | 175 (2) |
C114—C133—N134—C135 | 179.7 (8) | C202—C201—C211—C216 | −7 (3) |
C133—N134—C135—N136 | 1.4 (13) | O206—C201—C211—C212 | −10 (3) |
C133—N134—C135—C124 | 179.0 (8) | C202—C201—C211—C212 | 168 (2) |
C125—C124—C135—N134 | −172.7 (9) | C216—C211—C212—C213 | 1 (3) |
C123—C124—C135—N134 | 7.4 (16) | C201—C211—C212—C213 | −175 (2) |
C125—C124—C135—N136 | 5.0 (14) | C211—C212—C213—C214 | −4 (4) |
C123—C124—C135—N136 | −174.9 (12) | C212—C213—C214—O226 | −178 (2) |
N134—C135—N136—C131 | 2.1 (13) | C212—C213—C214—C215 | 1 (4) |
C124—C135—N136—C131 | −175.4 (8) | O226—C214—C215—C216 | −177 (2) |
N132—C131—N136—C135 | −4.6 (13) | C213—C214—C215—C216 | 4 (3) |
C104—C131—N136—C135 | 174.9 (8) | O226—C214—C215—O228 | 1 (3) |
C146—N141—C142—C143 | 1 (2) | C213—C214—C215—O228 | −178 (2) |
Zn2B—N141—C142—C143 | 179.6 (14) | O228—C215—C216—C211 | 175 (2) |
Zn2A—N141—C142—C143 | 179.2 (12) | C214—C215—C216—C211 | −8 (4) |
N141—C142—C143—C144 | 0 (2) | C201—C211—C216—C215 | −180 (2) |
C142—C143—C144—C145 | 0 (2) | C212—C211—C216—C215 | 5 (3) |
C142—C143—C144—C171 | 178.7 (12) | C205—C207—O218—C219 | 81 (4) |
C143—C144—C145—C146 | −2 (2) | C208—C207—O218—C219 | −109 (3) |
C171—C144—C145—C146 | 179.3 (12) | C209—C208—O220—C221 | 62 (4) |
C142—N141—C146—C145 | −4 (2) | C207—C208—O220—C221 | −122 (3) |
Zn2B—N141—C146—C145 | 178.2 (14) | C208—C209—O222—C223 | −142 (4) |
Zn2A—N141—C146—C145 | 178.8 (11) | C210—C209—O222—C223 | 41 (5) |
C144—C145—C146—N141 | 4 (2) | C209—C210—O224—C225 | 94 (4) |
C156—N151—C152—C153 | 1.4 (18) | C204—C210—O224—C225 | −88 (3) |
Zn3—N151—C152—C153 | 171.2 (9) | C215—C214—O226—C227 | 177 (2) |
N151—C152—C153—C154 | 1.3 (18) | C213—C214—O226—C227 | −4 (4) |
C152—C153—C154—C155 | −0.2 (18) | C216—C215—O228—C229 | 8 (4) |
C152—C153—C154—C173 | 179.5 (10) | C214—C215—O228—C229 | −170 (3) |
C153—C154—C155—C156 | −3 (2) | C95A—C90A—C91A—C92A | 51 (6) |
C173—C154—C155—C156 | 176.9 (13) | C90A—C91A—C92A—C93A | −59 (5) |
C152—N151—C156—C155 | −5 (2) | C91A—C92A—C93A—C94A | 61 (5) |
Zn3—N151—C156—C155 | −175.4 (13) | C92A—C93A—C94A—C95A | −59 (5) |
C154—C155—C156—N151 | 6 (3) | C93A—C94A—C95A—C90A | 50 (6) |
C166—N161—C162—C163 | −1 (2) | C91A—C90A—C95A—C94A | −44 (6) |
Zn1iv—N161—C162—C163 | −179.2 (11) | C95C—C90C—C91C—C92C | 40 (8) |
N161—C162—C163—C164 | −1 (2) | C90C—C91C—C92C—C93C | −53 (7) |
C162—C163—C164—C165 | 1.4 (18) | C91C—C92C—C93C—C94C | 66 (5) |
C162—C163—C164—C175 | 179.9 (11) | C92C—C93C—C94C—C95C | −68 (5) |
C163—C164—C165—C166 | −0.3 (17) | C91C—C90C—C95C—C94C | −42 (8) |
C175—C164—C165—C166 | −178.7 (10) | C93C—C94C—C95C—C90C | 56 (7) |
C162—N161—C166—C165 | 2.1 (19) | C95D—C90D—C91D—C92D | 32 (10) |
Zn1iv—N161—C166—C165 | −179.6 (9) | C90D—C91D—C92D—C93D | −69 (6) |
C164—C165—C166—N161 | −1.5 (19) | C91D—C92D—C93D—C94D | 34 (10) |
C143—C144—C171—N176 | −177.2 (11) | C92D—C93D—C94D—C95D | 30 (10) |
C145—C144—C171—N176 | 1.5 (17) | C93D—C94D—C95D—C90D | −67 (6) |
C143—C144—C171—N172 | −2.2 (15) | C91D—C90D—C95D—C94D | 33 (10) |
C145—C144—C171—N172 | 176.5 (11) | C95E—C90E—C91E—C92E | −49 (7) |
N176—C171—N172—C173 | 3.8 (15) | C90E—C91E—C92E—C93E | −19 (7) |
C144—C171—N172—C173 | −170.8 (9) | C91E—C92E—C93E—C94E | 67 (6) |
C171—N172—C173—N174 | −2.3 (15) | C92E—C93E—C94E—C95E | −37 (7) |
C171—N172—C173—C154 | 177.2 (9) | C93E—C94E—C95E—C90E | −31 (7) |
C153—C154—C173—N174 | 1.2 (15) | C91E—C90E—C95E—C94E | 79 (4) |
C155—C154—C173—N174 | −179.0 (11) | C95F—C90F—C91F—C92F | 8 (20) |
C153—C154—C173—N172 | −178.2 (10) | C90F—C91F—C92F—C93F | −67 (12) |
C155—C154—C173—N172 | 1.5 (16) | C91F—C92F—C93F—C94F | 60 (14) |
N172—C173—N174—C175 | −1.6 (14) | C92F—C93F—C94F—C95F | 4 (20) |
C154—C173—N174—C175 | 178.9 (8) | C93F—C94F—C95F—C90F | −63 (12) |
C173—N174—C175—N176 | 4.5 (14) | C91F—C90F—C95F—C94F | 56 (15) |
C173—N174—C175—C164 | −178.2 (9) |
Symmetry codes: (i) x−1/2, y−1/2, z; (ii) x, −y+1, z−1/2; (iii) x, −y+1, z+1/2; (iv) x+1/2, y+1/2, z. |
D—H···A | D—H | H···A | D···A | D—H···A |
C102—H102···I11A | 0.95 | 3.20 | 3.704 (19) | 115 |
C106—H106···I12A | 0.95 | 3.28 | 3.852 (16) | 121 |
C106—H106···I12B | 0.95 | 3.19 | 3.84 (2) | 127 |
C106—H106···I12C | 0.95 | 3.08 | 3.75 (2) | 129 |
C112—H112···O217 | 0.95 | 2.46 | 3.28 (2) | 145 |
C116—H116···I21A | 0.95 | 3.11 | 3.756 (16) | 127 |
C116—H116···I21B | 0.95 | 3.07 | 3.694 (19) | 124 |
C122—H122···I32Aiii | 0.95 | 3.19 | 3.803 (13) | 124 |
C122—H122···I32Biii | 0.95 | 3.03 | 3.724 (17) | 131 |
C126—H126···I31Aiii | 0.95 | 3.18 | 3.823 (11) | 127 |
C126—H126···I31Biii | 0.95 | 3.32 | 3.886 (19) | 120 |
C142—H142···I22A | 0.95 | 3.02 | 3.714 (12) | 131 |
C142—H142···I22B | 0.95 | 3.00 | 3.639 (15) | 126 |
C146—H146···I21B | 0.95 | 3.25 | 3.838 (16) | 122 |
C152—H152···I22Av | 0.95 | 3.10 | 3.861 (10) | 138 |
C152—H152···I22Bv | 0.95 | 3.04 | 3.810 (14) | 139 |
C155—H155···I11Avi | 0.95 | 3.27 | 3.888 (13) | 124 |
C162—H162···I11Aiv | 0.95 | 3.26 | 3.842 (13) | 122 |
C162—H162···I11Biv | 0.95 | 3.10 | 3.696 (16) | 123 |
C162—H162···I11Civ | 0.95 | 3.22 | 3.83 (2) | 124 |
C163—H163···I21Av | 0.95 | 3.14 | 3.904 (11) | 138 |
C166—H166···I32Avii | 0.95 | 3.15 | 3.887 (10) | 135 |
C166—H166···I32Bvii | 0.95 | 3.17 | 3.881 (15) | 133 |
C221—H22B···O222 | 0.98 | 2.41 | 3.02 (4) | 119 |
C223—H22E···O224 | 0.98 | 2.19 | 2.80 (6) | 120 |
C225—H22I···O217 | 0.98 | 2.50 | 3.01 (4) | 112 |
Symmetry codes: (iii) x, −y+1, z+1/2; (iv) x+1/2, y+1/2, z; (v) x, y+1, z; (vi) −x+1, y, −z+1/2; (vii) −x+3/2, y−1/2, −z+1/2. |
C75H72I6N12O10.50Zn3 | F(000) = 8784 |
Mr = 2266.95 | Dx = 1.828 Mg m−3 |
Monoclinic, C2/c | Cu Kα radiation, λ = 1.54184 Å |
a = 34.1414 (19) Å | Cell parameters from 6090 reflections |
b = 14.5641 (5) Å | θ = 3.7–73.3° |
c = 34.9597 (14) Å | µ = 19.19 mm−1 |
β = 108.633 (5)° | T = 100 K |
V = 16472.2 (13) Å3 | Block, yellow |
Z = 8 | 0.10 × 0.06 × 0.05 mm |
SuperNova, Dual, Cu at zero, AtlasS2 diffractometer | 16962 independent reflections |
Radiation source: sealed X-ray tube, SuperNova (Cu) X-ray Source | 12761 reflections with I > 2σ(I) |
Mirror monochromator | Rint = 0.070 |
Detector resolution: 5.2332 pixels mm-1 | θmax = 76.5°, θmin = 3.3° |
ω scans | h = −42→38 |
Absorption correction: gaussian CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) Numerical absorption correction based on gaussian integration over a multifaceted crystal model Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. | k = −18→12 |
Tmin = 0.316, Tmax = 0.516 | l = −44→40 |
42914 measured reflections |
Refinement on F2 | Primary atom site location: iterative |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.077 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.173 | H-atom parameters constrained |
S = 1.09 | w = 1/[σ2(Fo2) + (0.0176P)2 + 555.4818P] where P = (Fo2 + 2Fc2)/3 |
16962 reflections | (Δ/σ)max = 0.001 |
1181 parameters | Δρmax = 2.64 e Å−3 |
235 restraints | Δρmin = −1.23 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) | |
Zn1 | 0.11301 (5) | 1.07383 (9) | 0.05483 (4) | 0.0319 (3) | |
Zn2 | 0.34960 (4) | 1.11268 (9) | 0.42556 (4) | 0.0278 (3) | |
Zn3 | 0.33789 (5) | 0.34611 (9) | 0.23754 (4) | 0.0335 (3) | |
I11 | 0.09620 (3) | 1.22880 (5) | 0.08015 (2) | 0.04408 (19) | |
I12 | 0.12400 (2) | 1.05269 (5) | −0.01278 (2) | 0.04033 (17) | |
I21 | 0.27586 (2) | 1.14605 (5) | 0.42362 (2) | 0.03868 (16) | |
I22 | 0.40331 (2) | 1.23722 (5) | 0.43839 (3) | 0.04411 (18) | |
I31 | 0.38148 (3) | 0.31663 (5) | 0.31010 (2) | 0.0477 (2) | |
I32 | 0.27341 (2) | 0.24753 (5) | 0.20764 (2) | 0.03989 (17) | |
N101 | 0.1619 (3) | 1.0171 (6) | 0.0998 (3) | 0.0307 (18) | |
C102 | 0.1795 (4) | 1.0628 (7) | 0.1347 (3) | 0.038 (3) | |
H102 | 0.1706 | 1.1236 | 0.1375 | 0.046* | |
C103 | 0.2103 (4) | 1.0229 (7) | 0.1665 (3) | 0.034 (2) | |
H103 | 0.2226 | 1.0566 | 0.1906 | 0.041* | |
C104 | 0.2228 (3) | 0.9347 (7) | 0.1631 (3) | 0.027 (2) | |
C105 | 0.2045 (4) | 0.8872 (7) | 0.1273 (3) | 0.035 (2) | |
H105 | 0.2124 | 0.8259 | 0.1240 | 0.042* | |
C106 | 0.1743 (3) | 0.9318 (7) | 0.0966 (3) | 0.032 (2) | |
H106 | 0.1619 | 0.8998 | 0.0720 | 0.038* | |
N111 | 0.3425 (3) | 1.0444 (6) | 0.3721 (2) | 0.0293 (18) | |
C112 | 0.3430 (3) | 0.9534 (7) | 0.3708 (3) | 0.030 (2) | |
H112 | 0.3523 | 0.9204 | 0.3955 | 0.036* | |
C113 | 0.3306 (3) | 0.9045 (6) | 0.3350 (3) | 0.031 (2) | |
H113 | 0.3326 | 0.8395 | 0.3350 | 0.037* | |
C114 | 0.3154 (3) | 0.9527 (6) | 0.2992 (3) | 0.026 (2) | |
C115 | 0.3152 (3) | 1.0477 (7) | 0.3004 (3) | 0.032 (2) | |
H115 | 0.3058 | 1.0820 | 0.2761 | 0.038* | |
C116 | 0.3288 (4) | 1.0927 (7) | 0.3374 (3) | 0.034 (2) | |
H116 | 0.3285 | 1.1579 | 0.3382 | 0.041* | |
N121 | 0.3235 (3) | 0.4830 (5) | 0.2310 (3) | 0.0305 (18) | |
C122 | 0.3419 (3) | 0.5403 (6) | 0.2617 (3) | 0.029 (2) | |
H122 | 0.3619 | 0.5159 | 0.2850 | 0.034* | |
C123 | 0.3328 (4) | 0.6331 (8) | 0.2609 (3) | 0.038 (2) | |
H123 | 0.3465 | 0.6715 | 0.2831 | 0.045* | |
C124 | 0.3031 (4) | 0.6693 (6) | 0.2269 (3) | 0.030 (2) | |
C125 | 0.2845 (3) | 0.6103 (7) | 0.1946 (3) | 0.032 (2) | |
H125 | 0.2647 | 0.6330 | 0.1707 | 0.038* | |
C126 | 0.2953 (4) | 0.5193 (7) | 0.1980 (3) | 0.032 (2) | |
H126 | 0.2823 | 0.4797 | 0.1761 | 0.039* | |
C131 | 0.2542 (3) | 0.8907 (7) | 0.1975 (3) | 0.027 (2) | |
N132 | 0.2704 (3) | 0.9426 (5) | 0.2303 (2) | 0.0282 (17) | |
C133 | 0.2987 (3) | 0.8991 (7) | 0.2608 (3) | 0.0257 (19) | |
N134 | 0.3109 (3) | 0.8140 (6) | 0.2604 (3) | 0.0276 (17) | |
C135 | 0.2915 (3) | 0.7675 (7) | 0.2266 (3) | 0.030 (2) | |
N136 | 0.2632 (3) | 0.8016 (5) | 0.1942 (3) | 0.0300 (19) | |
N141 | 0.3753 (3) | 1.0131 (6) | 0.4677 (3) | 0.0331 (19) | |
C142 | 0.3546 (4) | 0.9764 (14) | 0.4912 (5) | 0.079 (6) | |
H142 | 0.3275 | 0.9979 | 0.4880 | 0.095* | |
C143 | 0.3708 (5) | 0.9103 (15) | 0.5190 (5) | 0.088 (7) | |
H143 | 0.3556 | 0.8877 | 0.5354 | 0.105* | |
C144 | 0.4102 (4) | 0.8755 (9) | 0.5233 (4) | 0.042 (3) | |
C145 | 0.4306 (3) | 0.9094 (7) | 0.4986 (3) | 0.030 (2) | |
H145 | 0.4569 | 0.8861 | 0.4999 | 0.036* | |
C146 | 0.4121 (3) | 0.9783 (7) | 0.4716 (3) | 0.028 (2) | |
H146 | 0.4268 | 1.0021 | 0.4549 | 0.034* | |
N151 | 0.3715 (3) | 0.6717 (6) | 0.6982 (3) | 0.039 (2) | |
C152 | 0.3868 (4) | 0.6011 (8) | 0.6830 (4) | 0.045 (3) | |
H152 | 0.3842 | 0.5407 | 0.6920 | 0.054* | |
C153 | 0.4063 (4) | 0.6144 (8) | 0.6541 (4) | 0.044 (3) | |
H153 | 0.4182 | 0.5638 | 0.6446 | 0.053* | |
C154 | 0.4085 (4) | 0.7023 (8) | 0.6394 (3) | 0.037 (2) | |
C155 | 0.3929 (4) | 0.7739 (9) | 0.6556 (4) | 0.045 (3) | |
H155 | 0.3952 | 0.8350 | 0.6470 | 0.054* | |
C156 | 0.3738 (4) | 0.7574 (7) | 0.6845 (4) | 0.043 (3) | |
H156 | 0.3621 | 0.8072 | 0.6948 | 0.052* | |
N161 | 0.5659 (3) | 0.5106 (6) | 0.5589 (3) | 0.0330 (19) | |
C162 | 0.5586 (4) | 0.5180 (9) | 0.5948 (4) | 0.045 (3) | |
H162 | 0.5757 | 0.4844 | 0.6173 | 0.054* | |
C163 | 0.5283 (4) | 0.5711 (9) | 0.6002 (3) | 0.041 (3) | |
H163 | 0.5242 | 0.5741 | 0.6258 | 0.050* | |
C164 | 0.5031 (4) | 0.6212 (7) | 0.5678 (3) | 0.032 (2) | |
C165 | 0.5099 (3) | 0.6148 (8) | 0.5312 (3) | 0.033 (2) | |
H165 | 0.4931 | 0.6476 | 0.5084 | 0.040* | |
C166 | 0.5417 (3) | 0.5597 (7) | 0.5284 (3) | 0.029 (2) | |
H166 | 0.5467 | 0.5566 | 0.5032 | 0.035* | |
C171 | 0.4263 (3) | 0.8016 (8) | 0.5524 (3) | 0.035 (2) | |
N172 | 0.4106 (3) | 0.7891 (7) | 0.5825 (3) | 0.036 (2) | |
C173 | 0.4271 (4) | 0.7184 (8) | 0.6069 (3) | 0.035 (2) | |
N174 | 0.4556 (3) | 0.6630 (7) | 0.6039 (3) | 0.037 (2) | |
C175 | 0.4699 (3) | 0.6804 (7) | 0.5733 (3) | 0.031 (2) | |
N176 | 0.4567 (3) | 0.7505 (6) | 0.5468 (3) | 0.0319 (19) | |
C200 | 0.3926 (4) | 0.8328 (9) | 0.2329 (4) | 0.043 (3) | |
C201 | 0.4026 (4) | 0.7463 (8) | 0.2286 (4) | 0.037 (2) | |
H201 | 0.4194 | 0.7151 | 0.2519 | 0.044* | |
C202 | 0.3896 (4) | 0.6955 (8) | 0.1906 (4) | 0.039 (3) | |
C203 | 0.3671 (4) | 0.7529 (8) | 0.1561 (4) | 0.039 (3) | |
C206 | 0.3542 (4) | 0.7238 (8) | 0.1157 (4) | 0.040 (3) | |
C207 | 0.3311 (5) | 0.7801 (9) | 0.0842 (4) | 0.056 (4) | |
C210 | 0.4059 (4) | 0.8856 (8) | 0.2706 (4) | 0.043 (3) | |
C211 | 0.4176 (4) | 0.8430 (10) | 0.3074 (4) | 0.050 (3) | |
H211 | 0.4154 | 0.7782 | 0.3089 | 0.059* | |
C212 | 0.4328 (4) | 0.8943 (9) | 0.3426 (4) | 0.048 (3) | |
H212 | 0.4405 | 0.8637 | 0.3680 | 0.057* | |
C214 | 0.4232 (5) | 1.0322 (8) | 0.3053 (4) | 0.053 (4) | |
H214 | 0.4242 | 1.0973 | 0.3046 | 0.063* | |
C215 | 0.4078 (5) | 0.9821 (10) | 0.2694 (4) | 0.058 (4) | |
H215 | 0.3986 | 1.0133 | 0.2442 | 0.070* | |
O216 | 0.3956 (3) | 0.6140 (5) | 0.1887 (3) | 0.052 (2) | |
O217 | 0.3679 (3) | 0.6405 (5) | 0.1060 (2) | 0.0380 (17) | |
C218 | 0.3374 (4) | 0.5695 (8) | 0.0977 (4) | 0.045 (3) | |
H21A | 0.3491 | 0.5125 | 0.0911 | 0.067* | |
H21B | 0.3287 | 0.5595 | 0.1215 | 0.067* | |
H21C | 0.3134 | 0.5877 | 0.0748 | 0.067* | |
O219 | 0.3172 (3) | 0.7494 (7) | 0.0453 (3) | 0.051 (2) | |
C220 | 0.3490 (4) | 0.7401 (11) | 0.0267 (4) | 0.057 (4) | |
H22A | 0.3368 | 0.7179 | −0.0011 | 0.085* | |
H22B | 0.3620 | 0.7999 | 0.0264 | 0.085* | |
H22C | 0.3698 | 0.6962 | 0.0421 | 0.085* | |
C213 | 0.4368 (4) | 0.9867 (9) | 0.3416 (4) | 0.046 (3) | |
O225 | 0.4525 (3) | 1.0293 (6) | 0.3781 (3) | 0.052 (2) | |
C226 | 0.4667 (5) | 1.1216 (9) | 0.3777 (4) | 0.056 (4) | |
H22D | 0.4772 | 1.1447 | 0.4055 | 0.084* | |
H22E | 0.4888 | 1.1232 | 0.3655 | 0.084* | |
H22F | 0.4437 | 1.1603 | 0.3620 | 0.084* | |
C4A | 0.3624 (8) | 0.8488 (13) | 0.1588 (6) | 0.028 (5) | 0.494 (14) |
O5A | 0.3757 (6) | 0.8916 (14) | 0.1967 (5) | 0.036 (5) | 0.494 (14) |
C8A | 0.3278 (7) | 0.8744 (13) | 0.0881 (6) | 0.031 (5) | 0.494 (14) |
C9A | 0.3440 (6) | 0.9106 (12) | 0.1268 (5) | 0.031 (5) | 0.494 (14) |
O21A | 0.3085 (5) | 0.9314 (11) | 0.0572 (5) | 0.039 (4) | 0.494 (14) |
C22A | 0.2666 (7) | 0.910 (2) | 0.0348 (7) | 0.037 (7) | 0.494 (14) |
H22G | 0.2560 | 0.9560 | 0.0134 | 0.055* | 0.494 (14) |
H22H | 0.2652 | 0.8491 | 0.0227 | 0.055* | 0.494 (14) |
H22I | 0.2498 | 0.9111 | 0.0528 | 0.055* | 0.494 (14) |
O23A | 0.3416 (5) | 1.0010 (9) | 0.1332 (5) | 0.035 (4) | 0.494 (14) |
C24A | 0.3048 (8) | 1.028 (2) | 0.1430 (8) | 0.046 (6) | 0.494 (14) |
H24A | 0.3051 | 1.0942 | 0.1473 | 0.069* | 0.494 (14) |
H24B | 0.2801 | 1.0108 | 0.1207 | 0.069* | 0.494 (14) |
H24C | 0.3045 | 0.9961 | 0.1676 | 0.069* | 0.494 (14) |
C4B | 0.3509 (7) | 0.8330 (17) | 0.1672 (6) | 0.034 (6) | 0.506 (14) |
O5B | 0.3627 (6) | 0.8736 (13) | 0.2055 (5) | 0.032 (4) | 0.506 (14) |
C8B | 0.3085 (6) | 0.8571 (13) | 0.0981 (6) | 0.033 (5) | 0.506 (14) |
C9B | 0.3211 (7) | 0.8862 (13) | 0.1382 (6) | 0.039 (5) | 0.506 (14) |
O21B | 0.2861 (6) | 0.9187 (10) | 0.0710 (5) | 0.050 (5) | 0.506 (14) |
C22B | 0.2527 (9) | 0.888 (2) | 0.0376 (7) | 0.041 (7) | 0.506 (14) |
H22J | 0.2397 | 0.9401 | 0.0209 | 0.062* | 0.506 (14) |
H22K | 0.2631 | 0.8446 | 0.0215 | 0.062* | 0.506 (14) |
H22L | 0.2324 | 0.8564 | 0.0475 | 0.062* | 0.506 (14) |
O23B | 0.3048 (5) | 0.9608 (10) | 0.1497 (4) | 0.038 (4) | 0.506 (14) |
C24B | 0.3273 (9) | 1.0457 (14) | 0.1500 (10) | 0.049 (7) | 0.506 (14) |
H24D | 0.3132 | 1.0964 | 0.1587 | 0.074* | 0.506 (14) |
H24E | 0.3555 | 1.0397 | 0.1687 | 0.074* | 0.506 (14) |
H24F | 0.3283 | 1.0583 | 0.1228 | 0.074* | 0.506 (14) |
C300 | 0.4993 (18) | 0.8723 (19) | 0.2566 (11) | 0.042 (7) | 0.5 |
C301 | 0.4859 (7) | 0.9520 (18) | 0.2429 (8) | 0.041 (4) | 0.5 |
H301 | 0.4886 | 1.0012 | 0.2614 | 0.049* | 0.5 |
C302 | 0.4667 (7) | 0.9696 (18) | 0.2003 (7) | 0.040 (4) | 0.5 |
C303 | 0.4741 (14) | 0.893 (3) | 0.1747 (18) | 0.038 (7) | 0.5 |
C304 | 0.4913 (9) | 0.811 (3) | 0.1940 (10) | 0.037 (6) | 0.5 |
O305 | 0.5041 (5) | 0.7985 (11) | 0.2342 (5) | 0.037 (3) | 0.5 |
C306 | 0.4596 (15) | 0.897 (2) | 0.1339 (11) | 0.038 (8) | 0.5 |
C307 | 0.4652 (10) | 0.8224 (15) | 0.1105 (10) | 0.040 (5) | 0.5 |
C308 | 0.4828 (8) | 0.7387 (17) | 0.1284 (9) | 0.043 (5) | 0.5 |
C309 | 0.4971 (7) | 0.7363 (15) | 0.1712 (9) | 0.036 (5) | 0.5 |
C310 | 0.5190 (9) | 0.849 (3) | 0.3003 (8) | 0.045 (7) | 0.5 |
C311 | 0.5345 (13) | 0.916 (4) | 0.3298 (13) | 0.048 (9) | 0.5 |
H311 | 0.5394 | 0.9764 | 0.3225 | 0.058* | 0.5 |
C312 | 0.5434 (13) | 0.889 (3) | 0.3738 (13) | 0.047 (8) | 0.5 |
H312 | 0.5510 | 0.9348 | 0.3944 | 0.056* | 0.5 |
C314 | 0.5282 (11) | 0.734 (3) | 0.3540 (10) | 0.067 (8) | 0.5 |
H314 | 0.5266 | 0.6715 | 0.3609 | 0.081* | 0.5 |
C315 | 0.5184 (11) | 0.760 (4) | 0.3147 (10) | 0.062 (9) | 0.5 |
H315 | 0.5102 | 0.7129 | 0.2951 | 0.074* | 0.5 |
O316 | 0.4467 (7) | 1.0388 (14) | 0.1866 (6) | 0.061 (5) | 0.5 |
O317 | 0.4441 (5) | 0.9726 (10) | 0.1113 (5) | 0.036 (3) | 0.5 |
C318 | 0.4006 (8) | 0.9812 (18) | 0.1010 (8) | 0.046 (6) | 0.5 |
H31A | 0.3914 | 1.0367 | 0.0848 | 0.070* | 0.5 |
H31B | 0.3872 | 0.9273 | 0.0854 | 0.070* | 0.5 |
H31C | 0.3930 | 0.9854 | 0.1257 | 0.070* | 0.5 |
O319 | 0.4513 (9) | 0.8284 (17) | 0.0674 (8) | 0.053 (5) | 0.5 |
C320 | 0.4821 (8) | 0.857 (2) | 0.0515 (9) | 0.055 (6) | 0.5 |
H32A | 0.4707 | 0.8598 | 0.0220 | 0.083* | 0.5 |
H32B | 0.4920 | 0.9181 | 0.0621 | 0.083* | 0.5 |
H32C | 0.5051 | 0.8134 | 0.0593 | 0.083* | 0.5 |
O321 | 0.4912 (6) | 0.6645 (12) | 0.1091 (6) | 0.058 (5) | 0.5 |
C322 | 0.4558 (9) | 0.622 (2) | 0.0805 (10) | 0.067 (10) | 0.5 |
H32D | 0.4647 | 0.5693 | 0.0681 | 0.100* | 0.5 |
H32E | 0.4366 | 0.6016 | 0.0945 | 0.100* | 0.5 |
H32F | 0.4419 | 0.6667 | 0.0596 | 0.100* | 0.5 |
O323 | 0.5180 (5) | 0.6610 (10) | 0.1923 (6) | 0.050 (5) | 0.5 |
C324 | 0.4935 (13) | 0.576 (2) | 0.1892 (11) | 0.082 (11) | 0.5 |
H32G | 0.5111 | 0.5277 | 0.2052 | 0.123* | 0.5 |
H32H | 0.4704 | 0.5880 | 0.1995 | 0.123* | 0.5 |
H32I | 0.4827 | 0.5573 | 0.1609 | 0.123* | 0.5 |
C313 | 0.5402 (12) | 0.800 (2) | 0.3833 (9) | 0.058 (7) | 0.5 |
O325 | 0.5509 (9) | 0.791 (2) | 0.4246 (8) | 0.070 (7) | 0.5 |
C326 | 0.5438 (15) | 0.701 (3) | 0.4372 (12) | 0.106 (13) | 0.5 |
H32J | 0.5519 | 0.6984 | 0.4667 | 0.159* | 0.5 |
H32K | 0.5145 | 0.6852 | 0.4256 | 0.159* | 0.5 |
H32L | 0.5603 | 0.6562 | 0.4278 | 0.159* | 0.5 |
C90A | 0.2410 (9) | 1.1803 (16) | 0.0665 (15) | 0.20 (2) | |
H90A | 0.2258 | 1.1386 | 0.0443 | 0.242* | |
H90B | 0.2483 | 1.1446 | 0.0919 | 0.242* | |
C91A | 0.2153 (10) | 1.248 (3) | 0.0689 (13) | 0.188 (18) | |
H91A | 0.2000 | 1.2266 | 0.0870 | 0.226* | |
H91B | 0.1947 | 1.2555 | 0.0417 | 0.226* | |
C92A | 0.2317 (10) | 1.3420 (18) | 0.0832 (9) | 0.126 (10) | |
H92A | 0.2107 | 1.3884 | 0.0697 | 0.152* | |
H92B | 0.2365 | 1.3465 | 0.1126 | 0.152* | |
C93A | 0.2685 (12) | 1.362 (2) | 0.0755 (17) | 0.25 (3) | |
H93A | 0.2606 | 1.3964 | 0.0497 | 0.296* | |
H93B | 0.2838 | 1.4059 | 0.0967 | 0.296* | |
C94A | 0.2947 (8) | 1.301 (3) | 0.0731 (12) | 0.168 (16) | |
H94A | 0.3157 | 1.2957 | 0.1001 | 0.202* | |
H94B | 0.3091 | 1.3250 | 0.0546 | 0.202* | |
C95A | 0.2794 (10) | 1.209 (2) | 0.0595 (7) | 0.123 (11) | |
H95A | 0.3013 | 1.1643 | 0.0731 | 0.147* | |
H95B | 0.2751 | 1.2049 | 0.0301 | 0.147* | |
C90B | 0.4732 (11) | 1.182 (3) | 0.2445 (11) | 0.107 (9) | 0.5 |
H90C | 0.4445 | 1.2030 | 0.2310 | 0.128* | 0.5 |
H90D | 0.4719 | 1.1168 | 0.2516 | 0.128* | 0.5 |
C91B | 0.4966 (12) | 1.188 (2) | 0.2133 (11) | 0.092 (9) | 0.5 |
H91C | 0.5154 | 1.1348 | 0.2161 | 0.110* | 0.5 |
H91D | 0.4769 | 1.1889 | 0.1855 | 0.110* | 0.5 |
C92B | 0.5211 (11) | 1.278 (3) | 0.2230 (14) | 0.090 (9) | 0.5 |
H92C | 0.5301 | 1.2969 | 0.2000 | 0.108* | 0.5 |
H92D | 0.5458 | 1.2703 | 0.2471 | 0.108* | 0.5 |
C93B | 0.4918 (15) | 1.350 (2) | 0.2311 (13) | 0.135 (11) | 0.5 |
H93C | 0.4647 | 1.3465 | 0.2096 | 0.162* | 0.5 |
H93D | 0.5033 | 1.4122 | 0.2299 | 0.162* | 0.5 |
C94B | 0.4853 (14) | 1.338 (3) | 0.2726 (15) | 0.115 (10) | 0.5 |
H94C | 0.5060 | 1.3739 | 0.2934 | 0.137* | 0.5 |
H94D | 0.4574 | 1.3591 | 0.2713 | 0.137* | 0.5 |
C95B | 0.4900 (12) | 1.236 (3) | 0.2836 (11) | 0.096 (9) | 0.5 |
H95C | 0.5195 | 1.2205 | 0.2971 | 0.116* | 0.5 |
H95D | 0.4743 | 1.2205 | 0.3021 | 0.116* | 0.5 |
U11 | U22 | U33 | U12 | U13 | U23 | |
Zn1 | 0.0316 (7) | 0.0242 (6) | 0.0357 (7) | 0.0018 (6) | 0.0050 (6) | −0.0007 (5) |
Zn2 | 0.0310 (7) | 0.0229 (6) | 0.0286 (6) | 0.0005 (5) | 0.0084 (5) | −0.0002 (5) |
Zn3 | 0.0473 (9) | 0.0184 (6) | 0.0380 (7) | 0.0033 (6) | 0.0183 (6) | −0.0025 (5) |
I11 | 0.0506 (4) | 0.0229 (3) | 0.0543 (4) | 0.0071 (3) | 0.0104 (3) | −0.0034 (3) |
I12 | 0.0435 (4) | 0.0390 (4) | 0.0380 (4) | 0.0072 (3) | 0.0123 (3) | 0.0006 (3) |
I21 | 0.0335 (4) | 0.0474 (4) | 0.0351 (3) | 0.0077 (3) | 0.0110 (3) | 0.0062 (3) |
I22 | 0.0422 (4) | 0.0263 (3) | 0.0591 (5) | −0.0077 (3) | 0.0096 (3) | −0.0059 (3) |
I31 | 0.0682 (6) | 0.0297 (3) | 0.0403 (4) | 0.0049 (3) | 0.0105 (4) | 0.0055 (3) |
I32 | 0.0455 (4) | 0.0243 (3) | 0.0550 (4) | 0.0004 (3) | 0.0232 (3) | −0.0045 (3) |
N101 | 0.036 (5) | 0.024 (4) | 0.031 (4) | 0.003 (4) | 0.010 (4) | 0.000 (3) |
C102 | 0.049 (7) | 0.024 (5) | 0.037 (6) | 0.006 (5) | 0.008 (5) | −0.003 (4) |
C103 | 0.037 (6) | 0.028 (5) | 0.030 (5) | 0.000 (4) | 0.001 (4) | −0.005 (4) |
C104 | 0.024 (5) | 0.023 (5) | 0.035 (5) | −0.005 (4) | 0.010 (4) | 0.001 (4) |
C105 | 0.044 (6) | 0.019 (5) | 0.039 (6) | 0.002 (4) | 0.010 (5) | −0.004 (4) |
C106 | 0.038 (6) | 0.020 (5) | 0.035 (5) | −0.005 (4) | 0.009 (4) | −0.004 (4) |
N111 | 0.041 (5) | 0.019 (4) | 0.029 (4) | −0.005 (4) | 0.013 (4) | −0.002 (3) |
C112 | 0.033 (5) | 0.023 (5) | 0.031 (5) | −0.003 (4) | 0.008 (4) | 0.001 (4) |
C113 | 0.041 (6) | 0.010 (4) | 0.038 (5) | −0.004 (4) | 0.009 (5) | −0.004 (4) |
C114 | 0.027 (5) | 0.013 (4) | 0.043 (6) | −0.003 (4) | 0.016 (4) | −0.003 (4) |
C115 | 0.042 (6) | 0.020 (5) | 0.027 (5) | −0.006 (4) | 0.002 (4) | 0.002 (4) |
C116 | 0.042 (6) | 0.027 (5) | 0.031 (5) | 0.003 (5) | 0.009 (5) | −0.001 (4) |
N121 | 0.036 (5) | 0.016 (4) | 0.042 (5) | −0.001 (3) | 0.015 (4) | 0.001 (3) |
C122 | 0.035 (5) | 0.019 (4) | 0.029 (5) | 0.003 (4) | 0.006 (4) | −0.002 (4) |
C123 | 0.045 (7) | 0.034 (6) | 0.031 (5) | −0.001 (5) | 0.008 (5) | −0.004 (4) |
C124 | 0.045 (6) | 0.017 (4) | 0.029 (5) | −0.006 (4) | 0.015 (4) | −0.003 (4) |
C125 | 0.030 (5) | 0.028 (5) | 0.039 (6) | −0.007 (4) | 0.011 (4) | −0.006 (4) |
C126 | 0.043 (6) | 0.025 (5) | 0.028 (5) | 0.008 (4) | 0.010 (4) | −0.004 (4) |
C131 | 0.024 (5) | 0.023 (5) | 0.036 (5) | −0.004 (4) | 0.012 (4) | −0.001 (4) |
N132 | 0.035 (5) | 0.017 (4) | 0.032 (4) | 0.005 (3) | 0.010 (4) | −0.002 (3) |
C133 | 0.025 (5) | 0.024 (5) | 0.029 (5) | −0.003 (4) | 0.009 (4) | −0.004 (4) |
N134 | 0.029 (4) | 0.020 (4) | 0.034 (4) | 0.003 (3) | 0.011 (4) | −0.002 (3) |
C135 | 0.035 (5) | 0.027 (5) | 0.028 (5) | 0.005 (4) | 0.011 (4) | 0.001 (4) |
N136 | 0.037 (5) | 0.011 (3) | 0.038 (5) | −0.002 (3) | 0.007 (4) | −0.002 (3) |
N141 | 0.031 (5) | 0.034 (5) | 0.034 (5) | −0.002 (4) | 0.011 (4) | 0.008 (4) |
C142 | 0.027 (7) | 0.128 (16) | 0.093 (12) | 0.034 (8) | 0.037 (7) | 0.065 (11) |
C143 | 0.057 (10) | 0.131 (17) | 0.084 (12) | 0.039 (11) | 0.036 (9) | 0.071 (12) |
C144 | 0.028 (6) | 0.050 (7) | 0.044 (6) | 0.007 (5) | 0.008 (5) | 0.015 (5) |
C145 | 0.028 (5) | 0.030 (5) | 0.032 (5) | 0.002 (4) | 0.009 (4) | 0.000 (4) |
C146 | 0.029 (5) | 0.022 (5) | 0.039 (5) | 0.000 (4) | 0.017 (4) | 0.001 (4) |
N151 | 0.051 (6) | 0.025 (4) | 0.046 (5) | −0.001 (4) | 0.024 (5) | 0.007 (4) |
C152 | 0.063 (8) | 0.031 (6) | 0.051 (7) | 0.009 (6) | 0.032 (6) | 0.010 (5) |
C153 | 0.050 (7) | 0.031 (6) | 0.059 (8) | 0.001 (5) | 0.028 (6) | 0.005 (5) |
C154 | 0.042 (6) | 0.034 (6) | 0.038 (6) | 0.000 (5) | 0.017 (5) | 0.004 (5) |
C155 | 0.055 (8) | 0.037 (6) | 0.047 (7) | −0.004 (6) | 0.021 (6) | 0.007 (5) |
C156 | 0.076 (9) | 0.013 (4) | 0.050 (7) | −0.006 (5) | 0.034 (6) | −0.003 (4) |
N161 | 0.033 (5) | 0.018 (4) | 0.044 (5) | −0.003 (3) | 0.007 (4) | −0.001 (3) |
C162 | 0.041 (7) | 0.050 (7) | 0.044 (7) | 0.015 (6) | 0.011 (5) | 0.003 (5) |
C163 | 0.047 (7) | 0.045 (7) | 0.029 (5) | 0.008 (6) | 0.008 (5) | 0.007 (5) |
C164 | 0.037 (6) | 0.024 (5) | 0.031 (5) | −0.004 (4) | 0.008 (4) | 0.001 (4) |
C165 | 0.020 (5) | 0.044 (6) | 0.036 (5) | −0.010 (4) | 0.008 (4) | 0.003 (5) |
C166 | 0.027 (5) | 0.027 (5) | 0.032 (5) | −0.001 (4) | 0.009 (4) | −0.001 (4) |
C171 | 0.031 (5) | 0.045 (6) | 0.030 (5) | 0.002 (5) | 0.011 (4) | 0.008 (5) |
N172 | 0.033 (5) | 0.038 (5) | 0.037 (5) | 0.002 (4) | 0.013 (4) | 0.010 (4) |
C173 | 0.033 (6) | 0.035 (6) | 0.038 (6) | 0.000 (5) | 0.010 (5) | 0.005 (4) |
N174 | 0.040 (5) | 0.038 (5) | 0.031 (5) | −0.001 (4) | 0.011 (4) | 0.008 (4) |
C175 | 0.021 (5) | 0.028 (5) | 0.042 (6) | −0.001 (4) | 0.008 (4) | 0.007 (4) |
N176 | 0.029 (4) | 0.032 (5) | 0.034 (4) | −0.006 (4) | 0.009 (4) | 0.007 (4) |
C200 | 0.029 (6) | 0.040 (6) | 0.055 (7) | 0.004 (5) | 0.008 (5) | −0.010 (5) |
C201 | 0.042 (6) | 0.028 (5) | 0.045 (6) | 0.000 (5) | 0.020 (5) | −0.003 (5) |
C202 | 0.042 (7) | 0.032 (6) | 0.045 (6) | −0.001 (5) | 0.019 (5) | −0.004 (5) |
C203 | 0.031 (6) | 0.027 (5) | 0.057 (7) | 0.005 (5) | 0.012 (5) | −0.007 (5) |
C206 | 0.037 (6) | 0.024 (5) | 0.058 (7) | −0.003 (5) | 0.016 (5) | −0.002 (5) |
C207 | 0.058 (9) | 0.035 (7) | 0.056 (8) | 0.005 (6) | −0.008 (7) | −0.008 (6) |
C210 | 0.029 (6) | 0.039 (6) | 0.057 (7) | −0.002 (5) | 0.009 (5) | −0.018 (5) |
C211 | 0.051 (8) | 0.050 (7) | 0.055 (8) | −0.024 (6) | 0.028 (6) | −0.020 (6) |
C212 | 0.041 (7) | 0.053 (8) | 0.058 (8) | −0.015 (6) | 0.028 (6) | −0.015 (6) |
C214 | 0.068 (9) | 0.022 (6) | 0.060 (8) | 0.006 (6) | 0.010 (7) | −0.012 (5) |
C215 | 0.062 (9) | 0.046 (8) | 0.055 (8) | 0.012 (7) | 0.002 (7) | −0.010 (6) |
O216 | 0.082 (7) | 0.023 (4) | 0.053 (5) | 0.002 (4) | 0.025 (5) | −0.004 (4) |
O217 | 0.040 (4) | 0.029 (4) | 0.051 (5) | −0.003 (3) | 0.022 (4) | −0.005 (3) |
C218 | 0.052 (8) | 0.034 (6) | 0.052 (7) | −0.008 (6) | 0.021 (6) | −0.005 (5) |
O219 | 0.039 (5) | 0.051 (5) | 0.055 (5) | 0.002 (4) | 0.006 (4) | −0.008 (4) |
C220 | 0.043 (7) | 0.066 (9) | 0.057 (8) | 0.007 (7) | 0.009 (6) | 0.015 (7) |
C213 | 0.022 (5) | 0.056 (8) | 0.057 (8) | −0.007 (5) | 0.010 (5) | −0.012 (6) |
O225 | 0.054 (6) | 0.041 (5) | 0.057 (5) | 0.005 (4) | 0.011 (4) | −0.017 (4) |
C226 | 0.069 (10) | 0.039 (7) | 0.051 (8) | −0.011 (7) | 0.008 (7) | −0.017 (6) |
C4A | 0.032 (13) | 0.019 (10) | 0.035 (13) | 0.004 (9) | 0.014 (10) | 0.001 (9) |
O5A | 0.030 (11) | 0.034 (10) | 0.040 (10) | −0.001 (8) | 0.006 (8) | −0.004 (8) |
C8A | 0.015 (10) | 0.033 (11) | 0.046 (12) | −0.007 (9) | 0.012 (9) | −0.005 (9) |
C9A | 0.021 (9) | 0.032 (7) | 0.039 (11) | −0.008 (6) | 0.010 (8) | 0.000 (6) |
O21A | 0.040 (10) | 0.039 (9) | 0.044 (9) | 0.000 (7) | 0.023 (8) | 0.006 (7) |
C22A | 0.030 (15) | 0.038 (17) | 0.052 (16) | 0.019 (13) | 0.026 (13) | 0.006 (12) |
O23A | 0.034 (8) | 0.029 (7) | 0.043 (8) | −0.005 (5) | 0.015 (6) | 0.000 (5) |
C24A | 0.048 (11) | 0.047 (14) | 0.047 (14) | 0.006 (10) | 0.023 (11) | 0.006 (11) |
C4B | 0.036 (14) | 0.045 (15) | 0.029 (12) | 0.003 (11) | 0.023 (10) | 0.003 (10) |
O5B | 0.025 (10) | 0.029 (9) | 0.043 (10) | −0.006 (7) | 0.010 (7) | −0.015 (7) |
C8B | 0.015 (10) | 0.025 (10) | 0.064 (14) | −0.003 (8) | 0.017 (10) | 0.003 (9) |
C9B | 0.044 (12) | 0.024 (7) | 0.053 (13) | 0.000 (7) | 0.020 (10) | −0.003 (7) |
O21B | 0.067 (14) | 0.022 (8) | 0.052 (11) | 0.009 (8) | 0.007 (10) | −0.004 (7) |
C22B | 0.034 (16) | 0.046 (18) | 0.046 (15) | 0.001 (13) | 0.017 (12) | 0.002 (11) |
O23B | 0.051 (9) | 0.026 (7) | 0.038 (8) | 0.005 (6) | 0.013 (7) | −0.001 (5) |
C24B | 0.051 (14) | 0.025 (8) | 0.080 (19) | 0.005 (8) | 0.031 (14) | −0.005 (8) |
C300 | 0.030 (10) | 0.066 (13) | 0.05 (2) | 0.000 (13) | 0.033 (17) | 0.001 (11) |
C301 | 0.020 (8) | 0.059 (11) | 0.051 (8) | −0.003 (8) | 0.023 (6) | 0.001 (7) |
C302 | 0.026 (9) | 0.047 (9) | 0.051 (9) | 0.000 (7) | 0.016 (6) | 0.002 (6) |
C303 | 0.021 (15) | 0.046 (11) | 0.051 (13) | 0.002 (9) | 0.015 (10) | 0.002 (9) |
C304 | 0.022 (13) | 0.052 (16) | 0.042 (14) | 0.009 (12) | 0.019 (11) | −0.007 (12) |
O305 | 0.033 (8) | 0.043 (9) | 0.037 (8) | 0.010 (7) | 0.012 (6) | 0.007 (6) |
C306 | 0.043 (19) | 0.030 (9) | 0.036 (12) | −0.012 (9) | 0.004 (10) | 0.003 (8) |
C307 | 0.024 (12) | 0.040 (9) | 0.050 (9) | −0.019 (8) | 0.006 (7) | −0.010 (7) |
C308 | 0.034 (11) | 0.039 (9) | 0.052 (12) | −0.018 (8) | 0.006 (9) | −0.012 (7) |
C309 | 0.024 (11) | 0.024 (10) | 0.058 (15) | 0.002 (9) | 0.010 (12) | −0.001 (10) |
C310 | 0.023 (13) | 0.08 (2) | 0.034 (13) | −0.005 (13) | 0.014 (10) | 0.005 (15) |
C311 | 0.022 (17) | 0.09 (2) | 0.029 (13) | 0.024 (16) | 0.005 (12) | 0.000 (17) |
C312 | 0.010 (12) | 0.091 (15) | 0.043 (14) | 0.003 (10) | 0.013 (11) | 0.010 (10) |
C314 | 0.05 (2) | 0.088 (16) | 0.054 (12) | 0.000 (12) | 0.010 (12) | 0.022 (10) |
C315 | 0.043 (19) | 0.10 (3) | 0.045 (17) | 0.00 (2) | 0.020 (14) | 0.021 (19) |
O316 | 0.070 (12) | 0.059 (9) | 0.045 (9) | 0.021 (8) | 0.006 (8) | −0.004 (7) |
O317 | 0.026 (7) | 0.030 (8) | 0.053 (9) | 0.002 (6) | 0.016 (7) | 0.003 (7) |
C318 | 0.052 (15) | 0.043 (13) | 0.049 (14) | 0.011 (12) | 0.022 (12) | 0.008 (11) |
O319 | 0.039 (9) | 0.068 (12) | 0.048 (9) | −0.009 (9) | 0.006 (6) | −0.009 (7) |
C320 | 0.031 (10) | 0.069 (17) | 0.064 (12) | 0.014 (11) | 0.013 (9) | 0.015 (11) |
O321 | 0.045 (11) | 0.039 (10) | 0.082 (14) | 0.013 (8) | 0.010 (10) | −0.023 (9) |
C322 | 0.051 (17) | 0.044 (15) | 0.08 (2) | 0.005 (13) | −0.017 (15) | −0.037 (15) |
O323 | 0.039 (9) | 0.016 (7) | 0.084 (13) | 0.003 (7) | 0.006 (9) | 0.016 (7) |
C324 | 0.10 (3) | 0.052 (19) | 0.09 (3) | 0.03 (2) | 0.02 (2) | 0.023 (17) |
C313 | 0.021 (15) | 0.094 (16) | 0.059 (10) | 0.003 (11) | 0.010 (8) | 0.018 (9) |
O325 | 0.036 (12) | 0.117 (17) | 0.054 (10) | −0.002 (13) | 0.010 (8) | 0.022 (9) |
C326 | 0.09 (3) | 0.13 (2) | 0.08 (2) | −0.018 (18) | 0.017 (19) | 0.036 (15) |
C90A | 0.088 (19) | 0.049 (13) | 0.44 (7) | 0.000 (13) | 0.05 (3) | −0.04 (2) |
C91A | 0.13 (3) | 0.18 (4) | 0.31 (5) | −0.08 (3) | 0.16 (3) | −0.06 (4) |
C92A | 0.16 (3) | 0.089 (17) | 0.16 (3) | 0.044 (18) | 0.10 (2) | 0.008 (17) |
C93A | 0.16 (4) | 0.09 (2) | 0.54 (9) | −0.06 (2) | 0.19 (5) | −0.08 (4) |
C94A | 0.061 (15) | 0.22 (4) | 0.23 (4) | −0.05 (2) | 0.06 (2) | −0.05 (3) |
C95A | 0.15 (3) | 0.15 (3) | 0.080 (14) | 0.08 (2) | 0.050 (16) | 0.023 (15) |
C90B | 0.069 (16) | 0.13 (2) | 0.136 (19) | 0.013 (15) | 0.047 (15) | 0.006 (16) |
C91B | 0.057 (16) | 0.10 (2) | 0.128 (18) | 0.016 (14) | 0.044 (14) | 0.026 (16) |
C92B | 0.067 (17) | 0.10 (2) | 0.123 (18) | −0.002 (15) | 0.051 (15) | −0.010 (16) |
C93B | 0.098 (19) | 0.14 (2) | 0.16 (2) | −0.016 (16) | 0.026 (17) | −0.011 (18) |
C94B | 0.070 (17) | 0.15 (2) | 0.147 (19) | −0.019 (16) | 0.063 (15) | −0.022 (18) |
C95B | 0.058 (15) | 0.13 (2) | 0.127 (18) | −0.004 (16) | 0.070 (14) | −0.022 (17) |
Zn1—N161i | 2.066 (9) | C218—H21C | 0.9800 |
Zn1—N101 | 2.067 (9) | O219—C220 | 1.440 (17) |
Zn1—I12 | 2.5279 (17) | C220—H22A | 0.9800 |
Zn1—I11 | 2.5556 (15) | C220—H22B | 0.9800 |
Zn2—N141 | 2.053 (9) | C220—H22C | 0.9800 |
Zn2—N111 | 2.062 (8) | C213—O225 | 1.364 (15) |
Zn2—I22 | 2.5154 (16) | O225—C226 | 1.430 (15) |
Zn2—I21 | 2.5436 (16) | C226—H22D | 0.9800 |
Zn3—N121 | 2.049 (8) | C226—H22E | 0.9800 |
Zn3—N151ii | 2.070 (10) | C226—H22F | 0.9800 |
Zn3—I31 | 2.5344 (17) | C4A—O5A | 1.40 (2) |
Zn3—I32 | 2.5553 (17) | C4A—C9A | 1.42 (2) |
N101—C106 | 1.328 (13) | C8A—O21A | 1.35 (2) |
N101—C102 | 1.348 (14) | C8A—C9A | 1.39 (2) |
C102—C103 | 1.392 (15) | C9A—O23A | 1.34 (2) |
C102—H102 | 0.9500 | O21A—C22A | 1.43 (2) |
C103—C104 | 1.371 (15) | C22A—H22G | 0.9800 |
C103—H103 | 0.9500 | C22A—H22H | 0.9800 |
C104—C105 | 1.390 (14) | C22A—H22I | 0.9800 |
C104—C131 | 1.478 (14) | O23A—C24A | 1.46 (2) |
C105—C106 | 1.391 (15) | C24A—H24A | 0.9800 |
C105—H105 | 0.9500 | C24A—H24B | 0.9800 |
C106—H106 | 0.9500 | C24A—H24C | 0.9800 |
N111—C112 | 1.328 (13) | C4B—O5B | 1.40 (2) |
N111—C116 | 1.350 (13) | C4B—C9B | 1.42 (2) |
C112—C113 | 1.383 (14) | C8B—O21B | 1.35 (2) |
C112—H112 | 0.9500 | C8B—C9B | 1.39 (2) |
C113—C114 | 1.382 (14) | C9B—O23B | 1.34 (2) |
C113—H113 | 0.9500 | O21B—C22B | 1.42 (2) |
C114—C115 | 1.385 (13) | C22B—H22J | 0.9800 |
C114—C133 | 1.501 (13) | C22B—H22K | 0.9800 |
C115—C116 | 1.389 (14) | C22B—H22L | 0.9800 |
C115—H115 | 0.9500 | O23B—C24B | 1.46 (2) |
C116—H116 | 0.9500 | C24B—H24D | 0.9800 |
N121—C122 | 1.346 (13) | C24B—H24E | 0.9800 |
N121—C126 | 1.351 (14) | C24B—H24F | 0.9800 |
C122—C123 | 1.386 (15) | C300—C301 | 1.28 (4) |
C122—H122 | 0.9500 | C300—O305 | 1.37 (3) |
C123—C124 | 1.395 (16) | C300—C310 | 1.50 (5) |
C123—H123 | 0.9500 | C301—C302 | 1.45 (4) |
C124—C125 | 1.400 (14) | C301—H301 | 0.9500 |
C124—C135 | 1.483 (14) | C302—O316 | 1.22 (3) |
C125—C126 | 1.371 (15) | C302—C303 | 1.50 (5) |
C125—H125 | 0.9500 | C303—C306 | 1.35 (7) |
C126—H126 | 0.9500 | C303—C304 | 1.39 (5) |
C131—N132 | 1.335 (13) | C304—O305 | 1.34 (3) |
C131—N136 | 1.347 (13) | C304—C309 | 1.41 (4) |
N132—C133 | 1.346 (13) | C306—O317 | 1.36 (4) |
C133—N134 | 1.309 (13) | C306—C307 | 1.41 (3) |
N134—C135 | 1.338 (13) | C307—C308 | 1.41 (3) |
C135—N136 | 1.329 (13) | C307—O319 | 1.43 (3) |
N141—C146 | 1.320 (14) | C308—O321 | 1.35 (3) |
N141—C142 | 1.354 (16) | C308—C309 | 1.42 (4) |
C142—C143 | 1.35 (2) | C309—O323 | 1.39 (3) |
C142—H142 | 0.9500 | C310—C315 | 1.39 (5) |
C143—C144 | 1.40 (2) | C310—C311 | 1.39 (5) |
C143—H143 | 0.9500 | C311—C312 | 1.52 (6) |
C144—C145 | 1.364 (16) | C311—H311 | 0.9500 |
C144—C171 | 1.462 (15) | C312—C313 | 1.36 (4) |
C145—C146 | 1.383 (14) | C312—H312 | 0.9500 |
C145—H145 | 0.9500 | C314—C315 | 1.36 (4) |
C146—H146 | 0.9500 | C314—C313 | 1.36 (4) |
N151—C152 | 1.338 (15) | C314—H314 | 0.9500 |
N151—C156 | 1.348 (13) | C315—H315 | 0.9500 |
N151—Zn3iii | 2.070 (10) | O317—C318 | 1.42 (3) |
C152—C153 | 1.387 (17) | C318—H31A | 0.9800 |
C152—H152 | 0.9500 | C318—H31B | 0.9800 |
C153—C154 | 1.391 (16) | C318—H31C | 0.9800 |
C153—H153 | 0.9500 | O319—C320 | 1.40 (4) |
C154—C155 | 1.375 (17) | C320—H32A | 0.9800 |
C154—C173 | 1.486 (15) | C320—H32B | 0.9800 |
C155—C156 | 1.388 (16) | C320—H32C | 0.9800 |
C155—H155 | 0.9500 | O321—C322 | 1.44 (3) |
C156—H156 | 0.9500 | C322—H32D | 0.9800 |
N161—C166 | 1.329 (14) | C322—H32E | 0.9800 |
N161—C162 | 1.359 (15) | C322—H32F | 0.9800 |
N161—Zn1iv | 2.066 (9) | O323—C324 | 1.47 (4) |
C162—C163 | 1.353 (17) | C324—H32G | 0.9800 |
C162—H162 | 0.9500 | C324—H32H | 0.9800 |
C163—C164 | 1.389 (15) | C324—H32I | 0.9800 |
C163—H163 | 0.9500 | C313—O325 | 1.38 (2) |
C164—C165 | 1.375 (15) | O325—C326 | 1.44 (2) |
C164—C175 | 1.485 (15) | C326—H32J | 0.9800 |
C165—C166 | 1.379 (15) | C326—H32K | 0.9800 |
C165—H165 | 0.9500 | C326—H32L | 0.9800 |
C166—H166 | 0.9500 | C90A—C91A | 1.34 (4) |
C171—N172 | 1.338 (14) | C90A—C95A | 1.47 (4) |
C171—N176 | 1.344 (15) | C90A—H90A | 0.9900 |
N172—C173 | 1.340 (14) | C90A—H90B | 0.9900 |
C173—N174 | 1.297 (15) | C91A—C92A | 1.50 (4) |
N174—C175 | 1.333 (14) | C91A—H91A | 0.9900 |
C175—N176 | 1.355 (13) | C91A—H91B | 0.9900 |
C200—O5B | 1.30 (2) | C92A—C93A | 1.40 (4) |
C200—C201 | 1.328 (16) | C92A—H92A | 0.9900 |
C200—C210 | 1.466 (17) | C92A—H92B | 0.9900 |
C200—O5A | 1.49 (2) | C93A—C94A | 1.28 (4) |
C201—C202 | 1.459 (16) | C93A—H93A | 0.9900 |
C201—H201 | 0.9500 | C93A—H93B | 0.9900 |
C202—O216 | 1.211 (14) | C94A—C95A | 1.47 (4) |
C202—C203 | 1.468 (17) | C94A—H94A | 0.9900 |
C203—C4B | 1.40 (2) | C94A—H94B | 0.9900 |
C203—C206 | 1.403 (17) | C95A—H95A | 0.9900 |
C203—C4A | 1.41 (2) | C95A—H95B | 0.9900 |
C206—O217 | 1.381 (13) | C90B—C95B | 1.518 (19) |
C206—C207 | 1.396 (18) | C90B—C91B | 1.543 (19) |
C207—O219 | 1.365 (16) | C90B—H90C | 0.9900 |
C207—C8A | 1.39 (2) | C90B—H90D | 0.9900 |
C207—C8B | 1.53 (2) | C91B—C92B | 1.534 (19) |
C210—C211 | 1.368 (19) | C91B—H91C | 0.9900 |
C210—C215 | 1.408 (19) | C91B—H91D | 0.9900 |
C211—C212 | 1.391 (17) | C92B—C93B | 1.539 (19) |
C211—H211 | 0.9500 | C92B—H92C | 0.9900 |
C212—C213 | 1.355 (19) | C92B—H92D | 0.9900 |
C212—H212 | 0.9500 | C93B—C94B | 1.548 (19) |
C214—C213 | 1.374 (19) | C93B—H93C | 0.9900 |
C214—C215 | 1.401 (18) | C93B—H93D | 0.9900 |
C214—H214 | 0.9500 | C94B—C95B | 1.527 (19) |
C215—H215 | 0.9500 | C94B—H94C | 0.9900 |
O217—C218 | 1.432 (14) | C94B—H94D | 0.9900 |
C218—H21A | 0.9800 | C95B—H95C | 0.9900 |
C218—H21B | 0.9800 | C95B—H95D | 0.9900 |
N161i—Zn1—N101 | 99.7 (4) | O225—C226—H22D | 109.5 |
N161i—Zn1—I12 | 110.1 (3) | O225—C226—H22E | 109.5 |
N101—Zn1—I12 | 109.7 (3) | H22D—C226—H22E | 109.5 |
N161i—Zn1—I11 | 103.6 (3) | O225—C226—H22F | 109.5 |
N101—Zn1—I11 | 107.8 (2) | H22D—C226—H22F | 109.5 |
I12—Zn1—I11 | 123.25 (6) | H22E—C226—H22F | 109.5 |
N141—Zn2—N111 | 102.1 (4) | O5A—C4A—C203 | 119.7 (17) |
N141—Zn2—I22 | 105.1 (3) | O5A—C4A—C9A | 113.1 (16) |
N111—Zn2—I22 | 112.2 (2) | C203—C4A—C9A | 127.3 (17) |
N141—Zn2—I21 | 110.3 (3) | C4A—O5A—C200 | 118.1 (16) |
N111—Zn2—I21 | 103.8 (3) | O21A—C8A—C207 | 124.2 (16) |
I22—Zn2—I21 | 121.73 (6) | O21A—C8A—C9A | 119.0 (17) |
N121—Zn3—N151ii | 102.2 (4) | C207—C8A—C9A | 116.7 (17) |
N121—Zn3—I31 | 108.6 (3) | O23A—C9A—C8A | 120.5 (17) |
N151ii—Zn3—I31 | 111.8 (3) | O23A—C9A—C4A | 121.7 (16) |
N121—Zn3—I32 | 110.9 (3) | C8A—C9A—C4A | 117.8 (17) |
N151ii—Zn3—I32 | 104.2 (3) | C8A—O21A—C22A | 117.0 (18) |
I31—Zn3—I32 | 117.90 (6) | O21A—C22A—H22G | 109.5 |
C106—N101—C102 | 118.5 (9) | O21A—C22A—H22H | 109.5 |
C106—N101—Zn1 | 120.7 (7) | H22G—C22A—H22H | 109.5 |
C102—N101—Zn1 | 120.5 (7) | O21A—C22A—H22I | 109.5 |
N101—C102—C103 | 121.3 (10) | H22G—C22A—H22I | 109.5 |
N101—C102—H102 | 119.3 | H22H—C22A—H22I | 109.5 |
C103—C102—H102 | 119.3 | C9A—O23A—C24A | 113.8 (17) |
C104—C103—C102 | 119.9 (10) | O23A—C24A—H24A | 109.5 |
C104—C103—H103 | 120.1 | O23A—C24A—H24B | 109.5 |
C102—C103—H103 | 120.1 | H24A—C24A—H24B | 109.5 |
C103—C104—C105 | 118.8 (10) | O23A—C24A—H24C | 109.5 |
C103—C104—C131 | 120.0 (9) | H24A—C24A—H24C | 109.5 |
C105—C104—C131 | 121.2 (9) | H24B—C24A—H24C | 109.5 |
C104—C105—C106 | 118.2 (9) | O5B—C4B—C203 | 126.9 (17) |
C104—C105—H105 | 120.9 | O5B—C4B—C9B | 112.1 (17) |
C106—C105—H105 | 120.9 | C203—C4B—C9B | 120.9 (17) |
N101—C106—C105 | 123.2 (10) | C200—O5B—C4B | 115.6 (16) |
N101—C106—H106 | 118.4 | O21B—C8B—C9B | 115.3 (17) |
C105—C106—H106 | 118.4 | O21B—C8B—C207 | 119.6 (17) |
C112—N111—C116 | 119.6 (9) | C9B—C8B—C207 | 121.3 (16) |
C112—N111—Zn2 | 120.9 (7) | O23B—C9B—C8B | 121.6 (17) |
C116—N111—Zn2 | 118.1 (7) | O23B—C9B—C4B | 120.1 (17) |
N111—C112—C113 | 122.8 (10) | C8B—C9B—C4B | 118.3 (16) |
N111—C112—H112 | 118.6 | C8B—O21B—C22B | 119.4 (19) |
C113—C112—H112 | 118.6 | O21B—C22B—H22J | 109.5 |
C114—C113—C112 | 118.4 (9) | O21B—C22B—H22K | 109.5 |
C114—C113—H113 | 120.8 | H22J—C22B—H22K | 109.5 |
C112—C113—H113 | 120.8 | O21B—C22B—H22L | 109.5 |
C113—C114—C115 | 119.0 (9) | H22J—C22B—H22L | 109.5 |
C113—C114—C133 | 118.2 (8) | H22K—C22B—H22L | 109.5 |
C115—C114—C133 | 122.8 (9) | C9B—O23B—C24B | 114.9 (17) |
C114—C115—C116 | 119.7 (10) | O23B—C24B—H24D | 109.5 |
C114—C115—H115 | 120.1 | O23B—C24B—H24E | 109.5 |
C116—C115—H115 | 120.1 | H24D—C24B—H24E | 109.5 |
N111—C116—C115 | 120.4 (10) | O23B—C24B—H24F | 109.5 |
N111—C116—H116 | 119.8 | H24D—C24B—H24F | 109.5 |
C115—C116—H116 | 119.8 | H24E—C24B—H24F | 109.5 |
C122—N121—C126 | 117.5 (9) | C301—C300—O305 | 126 (3) |
C122—N121—Zn3 | 118.7 (7) | C301—C300—C310 | 125 (3) |
C126—N121—Zn3 | 123.8 (7) | O305—C300—C310 | 108 (3) |
N121—C122—C123 | 123.0 (10) | C300—C301—C302 | 122 (3) |
N121—C122—H122 | 118.5 | C300—C301—H301 | 118.9 |
C123—C122—H122 | 118.5 | C302—C301—H301 | 118.9 |
C122—C123—C124 | 118.9 (10) | O316—C302—C301 | 124 (2) |
C122—C123—H123 | 120.5 | O316—C302—C303 | 124 (3) |
C124—C123—H123 | 120.5 | C301—C302—C303 | 112 (3) |
C123—C124—C125 | 118.3 (10) | C306—C303—C304 | 120 (4) |
C123—C124—C135 | 119.4 (9) | C306—C303—C302 | 121 (3) |
C125—C124—C135 | 122.3 (10) | C304—C303—C302 | 118 (5) |
C126—C125—C124 | 118.8 (10) | O305—C304—C303 | 125 (4) |
C126—C125—H125 | 120.6 | O305—C304—C309 | 115 (3) |
C124—C125—H125 | 120.6 | C303—C304—C309 | 120 (3) |
N121—C126—C125 | 123.5 (10) | C304—O305—C300 | 115 (3) |
N121—C126—H126 | 118.3 | C303—C306—O317 | 126 (3) |
C125—C126—H126 | 118.3 | C303—C306—C307 | 120 (4) |
N132—C131—N136 | 125.2 (10) | O317—C306—C307 | 113 (3) |
N132—C131—C104 | 116.6 (9) | C306—C307—C308 | 122 (3) |
N136—C131—C104 | 118.2 (9) | C306—C307—O319 | 120 (3) |
C131—N132—C133 | 114.1 (8) | C308—C307—O319 | 118 (2) |
N134—C133—N132 | 125.9 (9) | O321—C308—C307 | 127 (3) |
N134—C133—C114 | 118.1 (9) | O321—C308—C309 | 117 (2) |
N132—C133—C114 | 115.8 (8) | C307—C308—C309 | 116 (2) |
C133—N134—C135 | 114.8 (9) | O323—C309—C304 | 117 (3) |
N136—C135—N134 | 125.7 (9) | O323—C309—C308 | 122 (2) |
N136—C135—C124 | 119.1 (9) | C304—C309—C308 | 121 (2) |
N134—C135—C124 | 115.2 (9) | C315—C310—C311 | 115 (3) |
C135—N136—C131 | 114.2 (9) | C315—C310—C300 | 122 (3) |
C146—N141—C142 | 116.7 (10) | C311—C310—C300 | 122 (3) |
C146—N141—Zn2 | 121.4 (7) | C310—C311—C312 | 119 (4) |
C142—N141—Zn2 | 121.8 (8) | C310—C311—H311 | 120.7 |
N141—C142—C143 | 122.8 (13) | C312—C311—H311 | 120.7 |
N141—C142—H142 | 118.6 | C313—C312—C311 | 119 (4) |
C143—C142—H142 | 118.6 | C313—C312—H312 | 120.6 |
C142—C143—C144 | 119.7 (14) | C311—C312—H312 | 120.6 |
C142—C143—H143 | 120.2 | C315—C314—C313 | 119 (4) |
C144—C143—H143 | 120.2 | C315—C314—H314 | 120.6 |
C145—C144—C143 | 117.8 (12) | C313—C314—H314 | 120.6 |
C145—C144—C171 | 123.6 (11) | C314—C315—C310 | 127 (4) |
C143—C144—C171 | 118.5 (12) | C314—C315—H315 | 116.6 |
C144—C145—C146 | 118.8 (10) | C310—C315—H315 | 116.6 |
C144—C145—H145 | 120.6 | C306—O317—C318 | 114 (3) |
C146—C145—H145 | 120.6 | O317—C318—H31A | 109.5 |
N141—C146—C145 | 124.1 (10) | O317—C318—H31B | 109.5 |
N141—C146—H146 | 117.9 | H31A—C318—H31B | 109.5 |
C145—C146—H146 | 117.9 | O317—C318—H31C | 109.5 |
C152—N151—C156 | 119.8 (10) | H31A—C318—H31C | 109.5 |
C152—N151—Zn3iii | 122.6 (8) | H31B—C318—H31C | 109.5 |
C156—N151—Zn3iii | 117.2 (8) | C320—O319—C307 | 113 (2) |
N151—C152—C153 | 121.5 (11) | O319—C320—H32A | 109.5 |
N151—C152—H152 | 119.3 | O319—C320—H32B | 109.5 |
C153—C152—H152 | 119.3 | H32A—C320—H32B | 109.5 |
C152—C153—C154 | 119.4 (11) | O319—C320—H32C | 109.5 |
C152—C153—H153 | 120.3 | H32A—C320—H32C | 109.5 |
C154—C153—H153 | 120.3 | H32B—C320—H32C | 109.5 |
C155—C154—C153 | 118.2 (11) | C308—O321—C322 | 115 (2) |
C155—C154—C173 | 120.8 (10) | O321—C322—H32D | 109.5 |
C153—C154—C173 | 121.0 (11) | O321—C322—H32E | 109.5 |
C154—C155—C156 | 120.3 (11) | H32D—C322—H32E | 109.5 |
C154—C155—H155 | 119.9 | O321—C322—H32F | 109.5 |
C156—C155—H155 | 119.9 | H32D—C322—H32F | 109.5 |
N151—C156—C155 | 120.8 (11) | H32E—C322—H32F | 109.5 |
N151—C156—H156 | 119.6 | C309—O323—C324 | 116 (2) |
C155—C156—H156 | 119.6 | O323—C324—H32G | 109.5 |
C166—N161—C162 | 116.7 (10) | O323—C324—H32H | 109.5 |
C166—N161—Zn1iv | 124.2 (8) | H32G—C324—H32H | 109.5 |
C162—N161—Zn1iv | 119.1 (8) | O323—C324—H32I | 109.5 |
C163—C162—N161 | 123.1 (11) | H32G—C324—H32I | 109.5 |
C163—C162—H162 | 118.4 | H32H—C324—H32I | 109.5 |
N161—C162—H162 | 118.4 | C314—C313—C312 | 121 (3) |
C162—C163—C164 | 119.2 (11) | C314—C313—O325 | 130 (3) |
C162—C163—H163 | 120.4 | C312—C313—O325 | 109 (3) |
C164—C163—H163 | 120.4 | C313—O325—C326 | 113 (2) |
C165—C164—C163 | 118.7 (11) | O325—C326—H32J | 109.5 |
C165—C164—C175 | 121.5 (10) | O325—C326—H32K | 109.5 |
C163—C164—C175 | 119.9 (10) | H32J—C326—H32K | 109.5 |
C164—C165—C166 | 118.4 (10) | O325—C326—H32L | 109.5 |
C164—C165—H165 | 120.8 | H32J—C326—H32L | 109.5 |
C166—C165—H165 | 120.8 | H32K—C326—H32L | 109.5 |
N161—C166—C165 | 123.9 (10) | C91A—C90A—C95A | 116 (3) |
N161—C166—H166 | 118.1 | C91A—C90A—H90A | 108.3 |
C165—C166—H166 | 118.1 | C95A—C90A—H90A | 108.3 |
N172—C171—N176 | 124.3 (10) | C91A—C90A—H90B | 108.3 |
N172—C171—C144 | 119.4 (11) | C95A—C90A—H90B | 108.3 |
N176—C171—C144 | 116.3 (10) | H90A—C90A—H90B | 107.4 |
C171—N172—C173 | 114.4 (10) | C90A—C91A—C92A | 121 (3) |
N174—C173—N172 | 126.9 (11) | C90A—C91A—H91A | 107.2 |
N174—C173—C154 | 118.7 (10) | C92A—C91A—H91A | 107.2 |
N172—C173—C154 | 114.4 (10) | C90A—C91A—H91B | 107.2 |
C173—N174—C175 | 115.1 (10) | C92A—C91A—H91B | 107.2 |
N174—C175—N176 | 124.4 (10) | H91A—C91A—H91B | 106.8 |
N174—C175—C164 | 118.9 (9) | C93A—C92A—C91A | 113 (2) |
N176—C175—C164 | 116.7 (9) | C93A—C92A—H92A | 109.0 |
C171—N176—C175 | 114.8 (9) | C91A—C92A—H92A | 109.0 |
O5B—C200—C201 | 121.3 (13) | C93A—C92A—H92B | 109.0 |
O5B—C200—C210 | 111.6 (12) | C91A—C92A—H92B | 109.0 |
C201—C200—C210 | 125.7 (12) | H92A—C92A—H92B | 107.8 |
C201—C200—O5A | 119.6 (13) | C94A—C93A—C92A | 124 (3) |
C210—C200—O5A | 112.9 (12) | C94A—C93A—H93A | 106.3 |
C200—C201—C202 | 124.8 (12) | C92A—C93A—H93A | 106.3 |
C200—C201—H201 | 117.6 | C94A—C93A—H93B | 106.3 |
C202—C201—H201 | 117.6 | C92A—C93A—H93B | 106.3 |
O216—C202—C201 | 122.6 (12) | H93A—C93A—H93B | 106.4 |
O216—C202—C203 | 124.5 (11) | C93A—C94A—C95A | 118 (3) |
C201—C202—C203 | 112.8 (10) | C93A—C94A—H94A | 107.8 |
C4B—C203—C206 | 120.5 (13) | C95A—C94A—H94A | 107.8 |
C206—C203—C4A | 111.2 (13) | C93A—C94A—H94B | 107.8 |
C4B—C203—C202 | 113.2 (13) | C95A—C94A—H94B | 107.8 |
C206—C203—C202 | 124.7 (10) | H94A—C94A—H94B | 107.1 |
C4A—C203—C202 | 123.2 (13) | C94A—C95A—C90A | 117 (2) |
O217—C206—C207 | 118.2 (11) | C94A—C95A—H95A | 108.1 |
O217—C206—C203 | 119.3 (11) | C90A—C95A—H95A | 108.1 |
C207—C206—C203 | 122.2 (11) | C94A—C95A—H95B | 108.1 |
O219—C207—C8A | 114.0 (13) | C90A—C95A—H95B | 108.1 |
O219—C207—C206 | 121.6 (12) | H95A—C95A—H95B | 107.3 |
C8A—C207—C206 | 123.1 (13) | C95B—C90B—C91B | 118 (2) |
O219—C207—C8B | 120.5 (13) | C95B—C90B—H90C | 107.7 |
C206—C207—C8B | 113.2 (14) | C91B—C90B—H90C | 107.7 |
C211—C210—C215 | 118.5 (12) | C95B—C90B—H90D | 107.7 |
C211—C210—C200 | 121.4 (12) | C91B—C90B—H90D | 107.7 |
C215—C210—C200 | 120.1 (13) | H90C—C90B—H90D | 107.1 |
C210—C211—C212 | 120.3 (13) | C92B—C91B—C90B | 104.9 (19) |
C210—C211—H211 | 119.9 | C92B—C91B—H91C | 110.8 |
C212—C211—H211 | 119.9 | C90B—C91B—H91C | 110.8 |
C213—C212—C211 | 121.5 (14) | C92B—C91B—H91D | 110.8 |
C213—C212—H212 | 119.3 | C90B—C91B—H91D | 110.8 |
C211—C212—H212 | 119.3 | H91C—C91B—H91D | 108.8 |
C213—C214—C215 | 119.7 (12) | C91B—C92B—C93B | 107 (2) |
C213—C214—H214 | 120.1 | C91B—C92B—H92C | 110.4 |
C215—C214—H214 | 120.1 | C93B—C92B—H92C | 110.4 |
C214—C215—C210 | 120.1 (14) | C91B—C92B—H92D | 110.4 |
C214—C215—H215 | 120.0 | C93B—C92B—H92D | 110.4 |
C210—C215—H215 | 120.0 | H92C—C92B—H92D | 108.6 |
C206—O217—C218 | 113.7 (9) | C92B—C93B—C94B | 113 (2) |
O217—C218—H21A | 109.5 | C92B—C93B—H93C | 109.0 |
O217—C218—H21B | 109.5 | C94B—C93B—H93C | 109.0 |
H21A—C218—H21B | 109.5 | C92B—C93B—H93D | 109.0 |
O217—C218—H21C | 109.5 | C94B—C93B—H93D | 109.0 |
H21A—C218—H21C | 109.5 | H93C—C93B—H93D | 107.8 |
H21B—C218—H21C | 109.5 | C95B—C94B—C93B | 108 (2) |
C207—O219—C220 | 114.0 (11) | C95B—C94B—H94C | 110.0 |
O219—C220—H22A | 109.5 | C93B—C94B—H94C | 110.0 |
O219—C220—H22B | 109.5 | C95B—C94B—H94D | 110.0 |
H22A—C220—H22B | 109.5 | C93B—C94B—H94D | 110.0 |
O219—C220—H22C | 109.5 | H94C—C94B—H94D | 108.4 |
H22A—C220—H22C | 109.5 | C90B—C95B—C94B | 107 (2) |
H22B—C220—H22C | 109.5 | C90B—C95B—H95C | 110.3 |
C212—C213—O225 | 116.1 (13) | C94B—C95B—H95C | 110.3 |
C212—C213—C214 | 119.7 (12) | C90B—C95B—H95D | 110.3 |
O225—C213—C214 | 124.1 (12) | C94B—C95B—H95D | 110.3 |
C213—O225—C226 | 117.0 (11) | H95C—C95B—H95D | 108.6 |
C106—N101—C102—C103 | 0.8 (18) | C215—C210—C211—C212 | −3 (2) |
Zn1—N101—C102—C103 | 174.9 (9) | C200—C210—C211—C212 | 175.6 (12) |
N101—C102—C103—C104 | −1.2 (19) | C210—C211—C212—C213 | −1 (2) |
C102—C103—C104—C105 | 0.6 (17) | C213—C214—C215—C210 | 1 (2) |
C102—C103—C104—C131 | −177.3 (11) | C211—C210—C215—C214 | 3 (2) |
C103—C104—C105—C106 | 0.2 (17) | C200—C210—C215—C214 | −175.6 (13) |
C131—C104—C105—C106 | 178.1 (10) | C207—C206—O217—C218 | −81.7 (14) |
C102—N101—C106—C105 | 0.1 (17) | C203—C206—O217—C218 | 104.6 (13) |
Zn1—N101—C106—C105 | −174.0 (9) | C8A—C207—O219—C220 | 94.6 (18) |
C104—C105—C106—N101 | −0.6 (18) | C206—C207—O219—C220 | −72.9 (18) |
C116—N111—C112—C113 | 1.0 (17) | C8B—C207—O219—C220 | 133.1 (16) |
Zn2—N111—C112—C113 | 167.3 (8) | C211—C212—C213—O225 | −179.1 (12) |
N111—C112—C113—C114 | −3.0 (17) | C211—C212—C213—C214 | 4 (2) |
C112—C113—C114—C115 | 3.6 (16) | C215—C214—C213—C212 | −4 (2) |
C112—C113—C114—C133 | −175.1 (10) | C215—C214—C213—O225 | 179.5 (13) |
C113—C114—C115—C116 | −2.4 (17) | C212—C213—O225—C226 | 164.8 (12) |
C133—C114—C115—C116 | 176.1 (10) | C214—C213—O225—C226 | −18.7 (19) |
C112—N111—C116—C115 | 0.3 (17) | C206—C203—C4A—O5A | −177 (2) |
Zn2—N111—C116—C115 | −166.4 (9) | C202—C203—C4A—O5A | −7 (3) |
C114—C115—C116—N111 | 0.5 (18) | C206—C203—C4A—C9A | 5 (3) |
C126—N121—C122—C123 | 0.5 (16) | C202—C203—C4A—C9A | 175 (2) |
Zn3—N121—C122—C123 | −177.0 (9) | C203—C4A—O5A—C200 | −3 (3) |
N121—C122—C123—C124 | 0.5 (18) | C9A—C4A—O5A—C200 | 175 (2) |
C122—C123—C124—C125 | −1.6 (17) | C201—C200—O5A—C4A | 14 (3) |
C122—C123—C124—C135 | 176.7 (10) | C210—C200—O5A—C4A | 179.3 (19) |
C123—C124—C125—C126 | 1.7 (16) | O219—C207—C8A—O21A | 7 (3) |
C135—C124—C125—C126 | −176.6 (10) | C206—C207—C8A—O21A | 174.4 (18) |
C122—N121—C126—C125 | −0.4 (17) | O219—C207—C8A—C9A | −176.0 (17) |
Zn3—N121—C126—C125 | 176.9 (8) | C206—C207—C8A—C9A | −9 (3) |
C124—C125—C126—N121 | −0.7 (18) | O21A—C8A—C9A—O23A | −2 (3) |
C103—C104—C131—N132 | −3.2 (15) | C207—C8A—C9A—O23A | −179.3 (19) |
C105—C104—C131—N132 | 178.9 (10) | O21A—C8A—C9A—C4A | 177 (2) |
C103—C104—C131—N136 | 174.6 (10) | C207—C8A—C9A—C4A | 0 (3) |
C105—C104—C131—N136 | −3.3 (15) | O5A—C4A—C9A—O23A | 2 (3) |
N136—C131—N132—C133 | 2.2 (15) | C203—C4A—C9A—O23A | −179 (2) |
C104—C131—N132—C133 | 179.8 (9) | O5A—C4A—C9A—C8A | −177 (2) |
C131—N132—C133—N134 | 0.4 (15) | C203—C4A—C9A—C8A | 1 (4) |
C131—N132—C133—C114 | −175.6 (9) | C207—C8A—O21A—C22A | 55 (3) |
C113—C114—C133—N134 | −21.6 (14) | C9A—C8A—O21A—C22A | −122 (2) |
C115—C114—C133—N134 | 159.8 (10) | C8A—C9A—O23A—C24A | 92 (2) |
C113—C114—C133—N132 | 154.6 (10) | C4A—C9A—O23A—C24A | −88 (3) |
C115—C114—C133—N132 | −24.0 (15) | C206—C203—C4B—O5B | −176 (2) |
N132—C133—N134—C135 | −2.8 (15) | C202—C203—C4B—O5B | 18 (3) |
C114—C133—N134—C135 | 173.1 (9) | C206—C203—C4B—C9B | 0 (3) |
C133—N134—C135—N136 | 3.0 (16) | C202—C203—C4B—C9B | −166 (2) |
C133—N134—C135—C124 | −176.1 (9) | C201—C200—O5B—C4B | −19 (3) |
C123—C124—C135—N136 | −179.9 (10) | C210—C200—O5B—C4B | 173.6 (18) |
C125—C124—C135—N136 | −1.6 (16) | C203—C4B—O5B—C200 | 2 (4) |
C123—C124—C135—N134 | −0.7 (15) | C9B—C4B—O5B—C200 | −174 (2) |
C125—C124—C135—N134 | 177.5 (10) | O219—C207—C8B—O21B | −26 (3) |
N134—C135—N136—C131 | −0.7 (16) | C206—C207—C8B—O21B | 177.8 (17) |
C124—C135—N136—C131 | 178.3 (9) | O219—C207—C8B—C9B | 176.8 (18) |
N132—C131—N136—C135 | −2.1 (16) | C206—C207—C8B—C9B | 21 (3) |
C104—C131—N136—C135 | −179.6 (9) | O21B—C8B—C9B—O23B | 14 (3) |
C146—N141—C142—C143 | 3 (3) | C207—C8B—C9B—O23B | 171.8 (19) |
Zn2—N141—C142—C143 | 179.7 (17) | O21B—C8B—C9B—C4B | −168 (2) |
N141—C142—C143—C144 | −2 (4) | C207—C8B—C9B—C4B | −10 (3) |
C142—C143—C144—C145 | −1 (3) | O5B—C4B—C9B—O23B | −6 (3) |
C142—C143—C144—C171 | −177.5 (18) | C203—C4B—C9B—O23B | 177 (2) |
C143—C144—C145—C146 | 2 (2) | O5B—C4B—C9B—C8B | 176 (2) |
C171—C144—C145—C146 | 178.7 (11) | C203—C4B—C9B—C8B | 0 (4) |
C142—N141—C146—C145 | −1.5 (18) | C9B—C8B—O21B—C22B | −142 (2) |
Zn2—N141—C146—C145 | −178.1 (8) | C207—C8B—O21B—C22B | 59 (3) |
C144—C145—C146—N141 | −1.1 (17) | C8B—C9B—O23B—C24B | −93 (3) |
C156—N151—C152—C153 | 2 (2) | C4B—C9B—O23B—C24B | 89 (3) |
Zn3iii—N151—C152—C153 | 174.7 (10) | O305—C300—C301—C302 | 12 (6) |
N151—C152—C153—C154 | −3 (2) | C310—C300—C301—C302 | −179 (3) |
C152—C153—C154—C155 | 3 (2) | C300—C301—C302—O316 | 166 (3) |
C152—C153—C154—C173 | −176.6 (12) | C300—C301—C302—C303 | −14 (4) |
C153—C154—C155—C156 | −3 (2) | O316—C302—C303—C306 | 2 (6) |
C173—C154—C155—C156 | 176.8 (12) | C301—C302—C303—C306 | −178 (4) |
C152—N151—C156—C155 | −2 (2) | O316—C302—C303—C304 | −169 (3) |
Zn3iii—N151—C156—C155 | −174.8 (10) | C301—C302—C303—C304 | 10 (5) |
C154—C155—C156—N151 | 2 (2) | C306—C303—C304—O305 | −176 (4) |
C166—N161—C162—C163 | 0.9 (19) | C302—C303—C304—O305 | −4 (6) |
Zn1iv—N161—C162—C163 | −179.5 (11) | C306—C303—C304—C309 | 6 (6) |
N161—C162—C163—C164 | 0 (2) | C302—C303—C304—C309 | 177 (3) |
C162—C163—C164—C165 | 0.2 (18) | C303—C304—O305—C300 | 0 (5) |
C162—C163—C164—C175 | −179.5 (12) | C309—C304—O305—C300 | 179 (3) |
C163—C164—C165—C166 | −0.7 (16) | C301—C300—O305—C304 | −4 (6) |
C175—C164—C165—C166 | 179.0 (10) | C310—C300—O305—C304 | −174 (3) |
C162—N161—C166—C165 | −1.5 (16) | C304—C303—C306—O317 | −176 (4) |
Zn1iv—N161—C166—C165 | 179.0 (8) | C302—C303—C306—O317 | 13 (8) |
C164—C165—C166—N161 | 1.4 (16) | C304—C303—C306—C307 | −6 (7) |
C145—C144—C171—N172 | 162.1 (12) | C302—C303—C306—C307 | −177 (4) |
C143—C144—C171—N172 | −22 (2) | C303—C306—C307—C308 | 5 (6) |
C145—C144—C171—N176 | −17.4 (18) | O317—C306—C307—C308 | 177 (3) |
C143—C144—C171—N176 | 159.0 (15) | C303—C306—C307—O319 | −178 (4) |
N176—C171—N172—C173 | −1.7 (17) | O317—C306—C307—O319 | −6 (5) |
C144—C171—N172—C173 | 178.9 (11) | C306—C307—C308—O321 | −177 (3) |
C171—N172—C173—N174 | −0.3 (18) | O319—C307—C308—O321 | 6 (4) |
C171—N172—C173—C154 | −177.7 (10) | C306—C307—C308—C309 | −4 (4) |
C155—C154—C173—N174 | 151.4 (12) | O319—C307—C308—C309 | 179 (2) |
C153—C154—C173—N174 | −28.6 (18) | O305—C304—C309—O323 | −5 (4) |
C155—C154—C173—N172 | −30.9 (17) | C303—C304—C309—O323 | 174 (3) |
C153—C154—C173—N172 | 149.0 (12) | O305—C304—C309—C308 | 176 (2) |
N172—C173—N174—C175 | 0.8 (18) | C303—C304—C309—C308 | −5 (4) |
C154—C173—N174—C175 | 178.1 (10) | O321—C308—C309—O323 | −1 (4) |
C173—N174—C175—N176 | 0.6 (16) | C307—C308—C309—O323 | −175 (2) |
C173—N174—C175—C164 | 179.1 (10) | O321—C308—C309—C304 | 178 (2) |
C165—C164—C175—N174 | 158.6 (10) | C307—C308—C309—C304 | 4 (4) |
C163—C164—C175—N174 | −21.8 (16) | C301—C300—C310—C315 | 155 (4) |
C165—C164—C175—N176 | −22.8 (15) | O305—C300—C310—C315 | −35 (5) |
C163—C164—C175—N176 | 156.9 (11) | C301—C300—C310—C311 | −17 (6) |
N172—C171—N176—C175 | 3.0 (17) | O305—C300—C310—C311 | 154 (3) |
C144—C171—N176—C175 | −177.6 (10) | C315—C310—C311—C312 | −8 (5) |
N174—C175—N176—C171 | −2.4 (16) | C300—C310—C311—C312 | 164 (4) |
C164—C175—N176—C171 | 179.1 (9) | C310—C311—C312—C313 | 7 (6) |
O5B—C200—C201—C202 | 16 (2) | C313—C314—C315—C310 | 0 (6) |
C210—C200—C201—C202 | −178.8 (12) | C311—C310—C315—C314 | 5 (5) |
O5A—C200—C201—C202 | −15 (2) | C300—C310—C315—C314 | −167 (4) |
C200—C201—C202—O216 | −171.8 (13) | C303—C306—O317—C318 | −93 (5) |
C200—C201—C202—C203 | 5.4 (18) | C307—C306—O317—C318 | 96 (4) |
O216—C202—C203—C4B | 157.3 (17) | C306—C307—O319—C320 | 94 (4) |
C201—C202—C203—C4B | −19.9 (19) | C308—C307—O319—C320 | −89 (3) |
O216—C202—C203—C206 | −8 (2) | C307—C308—O321—C322 | −63 (4) |
C201—C202—C203—C206 | 174.5 (11) | C309—C308—O321—C322 | 125 (3) |
O216—C202—C203—C4A | −176.8 (19) | C304—C309—O323—C324 | 113 (3) |
C201—C202—C203—C4A | 6 (2) | C308—C309—O323—C324 | −68 (3) |
C4B—C203—C206—O217 | −174.4 (16) | C315—C314—C313—C312 | −1 (6) |
C4A—C203—C206—O217 | 159.9 (16) | C315—C314—C313—O325 | 179 (4) |
C202—C203—C206—O217 | −9.7 (18) | C311—C312—C313—C314 | −2 (6) |
C4B—C203—C206—C207 | 12 (2) | C311—C312—C313—O325 | 178 (3) |
C4A—C203—C206—C207 | −14 (2) | C314—C313—O325—C326 | −7 (6) |
C202—C203—C206—C207 | 176.8 (13) | C312—C313—O325—C326 | 173 (4) |
O217—C206—C207—O219 | 9 (2) | C95A—C90A—C91A—C92A | −28 (7) |
C203—C206—C207—O219 | −177.0 (13) | C90A—C91A—C92A—C93A | 27 (6) |
O217—C206—C207—C8A | −156.9 (17) | C91A—C92A—C93A—C94A | −28 (8) |
C203—C206—C207—C8A | 17 (3) | C92A—C93A—C94A—C95A | 29 (8) |
O217—C206—C207—C8B | 165.2 (13) | C93A—C94A—C95A—C90A | −26 (6) |
C203—C206—C207—C8B | −21 (2) | C91A—C90A—C95A—C94A | 26 (6) |
O5B—C200—C210—C211 | 143.1 (16) | C95B—C90B—C91B—C92B | −23 (5) |
C201—C200—C210—C211 | −24 (2) | C90B—C91B—C92B—C93B | −43 (4) |
O5A—C200—C210—C211 | 172.0 (14) | C91B—C92B—C93B—C94B | 74 (4) |
O5B—C200—C210—C215 | −38 (2) | C92B—C93B—C94B—C95B | −29 (5) |
C201—C200—C210—C215 | 154.9 (14) | C91B—C90B—C95B—C94B | 67 (4) |
O5A—C200—C210—C215 | −10 (2) | C93B—C94B—C95B—C90B | −34 (5) |
Symmetry codes: (i) x−1/2, −y+3/2, z−1/2; (ii) x, −y+1, z−1/2; (iii) x, −y+1, z+1/2; (iv) x+1/2, −y+3/2, z+1/2. |
D—H···A | D—H | H···A | D···A | D—H···A |
C102—H102···I11 | 0.95 | 3.09 | 3.755 (11) | 128 |
C103—H103···I32v | 0.95 | 3.23 | 3.929 (11) | 132 |
C105—H105···I21vi | 0.95 | 3.20 | 4.089 (10) | 157 |
C106—H106···I22vi | 0.95 | 3.19 | 3.806 (10) | 124 |
C112—H112···I11vi | 0.95 | 3.26 | 3.959 (10) | 132 |
C115—H115···I32v | 0.95 | 3.33 | 4.251 (10) | 165 |
C116—H116···I31v | 0.95 | 3.27 | 3.983 (11) | 133 |
C122—H122···I31 | 0.95 | 3.04 | 3.720 (10) | 129 |
C125—H125···I21vi | 0.95 | 3.15 | 4.019 (11) | 153 |
C142—H142···I21 | 0.95 | 3.21 | 3.853 (14) | 127 |
C152—H152···O216iii | 0.95 | 2.29 | 3.148 (14) | 149 |
C155—H155···O316vii | 0.95 | 2.61 | 3.27 (2) | 127 |
C156—H156···I32iii | 0.95 | 3.30 | 3.763 (13) | 112 |
C166—H166···I12iv | 0.95 | 3.28 | 3.902 (10) | 125 |
C201—H201···O323viii | 0.95 | 2.51 | 3.43 (2) | 161 |
C212—H212···I11vi | 0.95 | 3.19 | 3.973 (14) | 141 |
C218—H21A···I12ix | 0.98 | 3.29 | 4.027 (13) | 133 |
C218—H21C···I21vi | 0.98 | 3.18 | 3.861 (14) | 128 |
C218—H21C···O219 | 0.98 | 2.59 | 3.145 (16) | 116 |
C220—H22C···O217 | 0.98 | 2.40 | 3.011 (16) | 120 |
C226—H22F···I31v | 0.98 | 3.24 | 4.209 (15) | 169 |
C22A—H22H···O219 | 0.98 | 2.23 | 2.86 (3) | 121 |
C22B—H22K···O219 | 0.98 | 2.25 | 2.93 (3) | 126 |
C22B—H22L···I21vi | 0.98 | 3.27 | 4.00 (3) | 133 |
C318—H31A···N172x | 0.98 | 2.63 | 3.45 (3) | 141 |
C320—H32C···I11xi | 0.98 | 3.21 | 4.15 (3) | 161 |
C322—H32E···O217 | 0.98 | 2.56 | 3.40 (4) | 143 |
C324—H32H···O216 | 0.98 | 2.49 | 3.38 (4) | 151 |
Symmetry codes: (iii) x, −y+1, z+1/2; (iv) x+1/2, −y+3/2, z+1/2; (v) x, y+1, z; (vi) −x+1/2, y−1/2, −z+1/2; (vii) x, −y+2, z+1/2; (viii) −x+1, y, −z+1/2; (ix) −x+1/2, −y+3/2, −z; (x) x, −y+2, z−1/2; (xi) x+1/2, y−1/2, z. |
C67H66I6N12O9Zn3 | F(000) = 8256 |
Mr = 2140.82 | Dx = 1.823 Mg m−3 |
Monoclinic, C2/c | Cu Kα radiation, λ = 1.54184 Å |
a = 34.9043 (9) Å | Cell parameters from 14778 reflections |
b = 14.9550 (2) Å | θ = 3.6–73.7° |
c = 30.3469 (8) Å | µ = 20.21 mm−1 |
β = 100.074 (2)° | T = 100 K |
V = 15596.7 (6) Å3 | Block, colorless |
Z = 8 | 0.15 × 0.08 × 0.06 mm |
SuperNova, Dual, Cu at zero, AtlasS2 diffractometer | 16238 independent reflections |
Radiation source: sealed X-ray tube, SuperNova (Cu) X-ray Source | 11507 reflections with I > 2σ(I) |
Mirror monochromator | Rint = 0.049 |
Detector resolution: 5.2332 pixels mm-1 | θmax = 76.5°, θmin = 3.6° |
ω scans | h = −39→43 |
Absorption correction: gaussian CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) Numerical absorption correction based on gaussian integration over a multifaceted crystal model Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. | k = −18→18 |
Tmin = 0.176, Tmax = 0.437 | l = −38→37 |
75828 measured reflections |
Refinement on F2 | Primary atom site location: iterative |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.054 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.155 | H-atom parameters constrained |
S = 1.03 | w = 1/[σ2(Fo2) + (0.065P)2 + 38.2948P] where P = (Fo2 + 2Fc2)/3 |
16238 reflections | (Δ/σ)max = 0.001 |
1293 parameters | Δρmax = 1.01 e Å−3 |
701 restraints | Δρmin = −0.68 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) | |
Zn1 | 0.92055 (3) | 0.37438 (5) | 0.90318 (3) | 0.0777 (3) | |
Zn2 | 0.63142 (3) | 0.40821 (6) | 0.55935 (4) | 0.0806 (3) | |
Zn3 | 0.33033 (3) | 0.64335 (5) | 0.72889 (4) | 0.0794 (3) | |
N101 | 0.88242 (16) | 0.4450 (3) | 0.85569 (19) | 0.0737 (15) | |
C102 | 0.8509 (2) | 0.4076 (3) | 0.8308 (2) | 0.0740 (18) | |
H102 | 0.8445 | 0.3476 | 0.8368 | 0.089* | |
C103 | 0.82758 (19) | 0.4530 (4) | 0.7968 (2) | 0.0729 (17) | |
H103 | 0.8061 | 0.4240 | 0.7790 | 0.087* | |
C104 | 0.83586 (17) | 0.5413 (3) | 0.7890 (2) | 0.0631 (14) | |
C105 | 0.8682 (2) | 0.5801 (4) | 0.8142 (3) | 0.081 (2) | |
H105 | 0.8745 | 0.6408 | 0.8096 | 0.097* | |
C106 | 0.8910 (2) | 0.5292 (4) | 0.8459 (3) | 0.087 (2) | |
H106 | 0.9141 | 0.5551 | 0.8619 | 0.105* | |
N111 | 0.67261 (16) | 0.4737 (3) | 0.6055 (2) | 0.0721 (14) | |
C112 | 0.6774 (2) | 0.5603 (4) | 0.6031 (3) | 0.088 (2) | |
H112 | 0.6602 | 0.5928 | 0.5811 | 0.105* | |
C113 | 0.7062 (2) | 0.6071 (4) | 0.6312 (3) | 0.084 (2) | |
H113 | 0.7087 | 0.6700 | 0.6282 | 0.100* | |
C114 | 0.73109 (18) | 0.5607 (4) | 0.6632 (2) | 0.0651 (14) | |
C115 | 0.7261 (2) | 0.4687 (4) | 0.6652 (3) | 0.082 (2) | |
H115 | 0.7429 | 0.4342 | 0.6867 | 0.099* | |
C116 | 0.6971 (2) | 0.4281 (4) | 0.6361 (3) | 0.085 (2) | |
H116 | 0.6941 | 0.3651 | 0.6377 | 0.101* | |
N121 | 0.81684 (18) | 1.0081 (3) | 0.7253 (2) | 0.0747 (14) | |
C122 | 0.7898 (3) | 0.9731 (5) | 0.6947 (3) | 0.101 (3) | |
H122 | 0.7747 | 1.0120 | 0.6738 | 0.121* | |
C123 | 0.7820 (3) | 0.8828 (5) | 0.6914 (3) | 0.099 (3) | |
H123 | 0.7618 | 0.8608 | 0.6688 | 0.119* | |
C124 | 0.80338 (19) | 0.8254 (4) | 0.7206 (3) | 0.0701 (15) | |
C125 | 0.8312 (3) | 0.8614 (4) | 0.7536 (3) | 0.096 (3) | |
H125 | 0.8462 | 0.8239 | 0.7753 | 0.116* | |
C126 | 0.8371 (3) | 0.9528 (5) | 0.7546 (3) | 0.106 (3) | |
H126 | 0.8565 | 0.9771 | 0.7773 | 0.127* | |
C131 | 0.81176 (16) | 0.5945 (3) | 0.7532 (2) | 0.0591 (13) | |
N132 | 0.78270 (14) | 0.5530 (3) | 0.72648 (18) | 0.0612 (11) | |
C133 | 0.76238 (18) | 0.6048 (4) | 0.6945 (2) | 0.0642 (14) | |
N134 | 0.76802 (15) | 0.6929 (3) | 0.68989 (19) | 0.0667 (12) | |
C135 | 0.79668 (18) | 0.7272 (4) | 0.7197 (2) | 0.0654 (14) | |
N136 | 0.81999 (14) | 0.6807 (3) | 0.75125 (18) | 0.0621 (11) | |
N141 | 0.58467 (18) | 0.4944 (4) | 0.5543 (2) | 0.0786 (15) | |
C142 | 0.5681 (4) | 0.5070 (11) | 0.5893 (4) | 0.169 (7) | |
H142 | 0.5796 | 0.4801 | 0.6169 | 0.202* | |
C143 | 0.5350 (4) | 0.5570 (11) | 0.5884 (5) | 0.186 (9) | |
H143 | 0.5227 | 0.5600 | 0.6139 | 0.224* | |
C144 | 0.52014 (18) | 0.6020 (4) | 0.5505 (2) | 0.0672 (15) | |
C145 | 0.5387 (2) | 0.5958 (5) | 0.5162 (3) | 0.0826 (19) | |
H145 | 0.5298 | 0.6290 | 0.4897 | 0.099* | |
C146 | 0.5709 (2) | 0.5417 (5) | 0.5185 (3) | 0.0792 (18) | |
H146 | 0.5836 | 0.5384 | 0.4934 | 0.095* | |
N151 | 0.36102 (19) | 0.6563 (3) | 0.6771 (2) | 0.0765 (15) | |
C152 | 0.3554 (3) | 0.7244 (5) | 0.6483 (3) | 0.097 (3) | |
H152 | 0.3343 | 0.7640 | 0.6496 | 0.116* | |
C153 | 0.3784 (3) | 0.7400 (5) | 0.6173 (4) | 0.099 (3) | |
H153 | 0.3735 | 0.7903 | 0.5980 | 0.119* | |
C154 | 0.40822 (18) | 0.6840 (4) | 0.6138 (2) | 0.0648 (14) | |
C155 | 0.4127 (4) | 0.6115 (7) | 0.6412 (4) | 0.129 (5) | |
H155 | 0.4326 | 0.5691 | 0.6394 | 0.155* | |
C156 | 0.3883 (4) | 0.5997 (7) | 0.6715 (4) | 0.133 (5) | |
H156 | 0.3914 | 0.5473 | 0.6895 | 0.160* | |
N161 | 0.43573 (17) | 1.0194 (3) | 0.4470 (2) | 0.0748 (15) | |
C162 | 0.4666 (2) | 0.9679 (4) | 0.4468 (2) | 0.0736 (17) | |
H162 | 0.4851 | 0.9847 | 0.4287 | 0.088* | |
C163 | 0.47308 (18) | 0.8905 (4) | 0.4722 (2) | 0.0723 (17) | |
H163 | 0.4955 | 0.8550 | 0.4712 | 0.087* | |
C164 | 0.44695 (18) | 0.8659 (4) | 0.4985 (2) | 0.0660 (15) | |
C165 | 0.4150 (3) | 0.9188 (7) | 0.4988 (4) | 0.128 (5) | |
H165 | 0.3963 | 0.9037 | 0.5169 | 0.153* | |
C166 | 0.4106 (3) | 0.9946 (7) | 0.4725 (4) | 0.132 (5) | |
H166 | 0.3883 | 1.0308 | 0.4726 | 0.159* | |
C171 | 0.48578 (17) | 0.6605 (4) | 0.5503 (2) | 0.0657 (15) | |
N172 | 0.46286 (15) | 0.6415 (3) | 0.57983 (19) | 0.0679 (13) | |
C173 | 0.43392 (18) | 0.6995 (4) | 0.5809 (2) | 0.0632 (14) | |
N174 | 0.42766 (15) | 0.7728 (3) | 0.55540 (18) | 0.0652 (12) | |
C175 | 0.45193 (17) | 0.7834 (4) | 0.5265 (2) | 0.0627 (14) | |
N176 | 0.48157 (14) | 0.7294 (3) | 0.52177 (17) | 0.0625 (11) | |
I11A | 0.97985 (12) | 0.3452 (3) | 0.86483 (13) | 0.0858 (10) | 0.48 (2) |
I12A | 0.88610 (15) | 0.2684 (2) | 0.94117 (15) | 0.0894 (9) | 0.48 (2) |
I21A | 0.65695 (18) | 0.4239 (3) | 0.48435 (15) | 0.1045 (10) | 0.605 (18) |
I22A | 0.61095 (12) | 0.27036 (19) | 0.5950 (2) | 0.1292 (14) | 0.605 (18) |
I31A | 0.38059 (13) | 0.66731 (18) | 0.80148 (9) | 0.1008 (9) | 0.728 (14) |
I32A | 0.27132 (9) | 0.74084 (17) | 0.70838 (7) | 0.0926 (6) | 0.728 (14) |
I11B | 0.97794 (15) | 0.3322 (5) | 0.8693 (2) | 0.1216 (15) | 0.52 (2) |
I12B | 0.8753 (4) | 0.2710 (3) | 0.94417 (13) | 0.0949 (14) | 0.52 (2) |
I21B | 0.65412 (18) | 0.3938 (10) | 0.4894 (3) | 0.112 (2) | 0.395 (18) |
I22B | 0.61487 (19) | 0.2660 (4) | 0.6040 (3) | 0.1042 (12) | 0.395 (18) |
I31B | 0.3687 (4) | 0.6700 (4) | 0.7994 (3) | 0.104 (2) | 0.272 (14) |
I32B | 0.2631 (4) | 0.7261 (7) | 0.6987 (6) | 0.146 (3) | 0.272 (14) |
C201 | 0.5521 (7) | 0.7760 (11) | 0.2320 (7) | 0.082 (5) | 0.401 (6) |
C202 | 0.5617 (8) | 0.6990 (12) | 0.2498 (6) | 0.093 (6) | 0.401 (6) |
C203 | 0.5941 (10) | 0.6918 (14) | 0.2922 (8) | 0.107 (8) | 0.401 (6) |
C204 | 0.6081 (10) | 0.7770 (14) | 0.3172 (7) | 0.115 (7) | 0.401 (6) |
C205 | 0.5963 (9) | 0.8566 (14) | 0.2947 (9) | 0.095 (6) | 0.401 (6) |
O206 | 0.5682 (6) | 0.8536 (14) | 0.2548 (7) | 0.098 (5) | 0.401 (6) |
C207 | 0.6097 (15) | 0.938 (3) | 0.305 (2) | 0.135 (11) | 0.401 (6) |
C208 | 0.6327 (11) | 0.9476 (18) | 0.3504 (14) | 0.148 (10) | 0.401 (6) |
C209 | 0.6426 (11) | 0.8653 (18) | 0.3740 (10) | 0.132 (9) | 0.401 (6) |
C210 | 0.6352 (9) | 0.7764 (13) | 0.3576 (7) | 0.130 (9) | 0.401 (6) |
C211 | 0.5244 (7) | 0.7970 (12) | 0.1905 (6) | 0.081 (5) | 0.401 (6) |
C212 | 0.5060 (10) | 0.8783 (18) | 0.1859 (11) | 0.120 (8) | 0.401 (6) |
H212 | 0.5114 | 0.9221 | 0.2088 | 0.144* | 0.401 (6) |
C213 | 0.4787 (7) | 0.8961 (15) | 0.1461 (8) | 0.115 (8) | 0.401 (6) |
H213 | 0.4681 | 0.9545 | 0.1413 | 0.138* | 0.401 (6) |
C214 | 0.4671 (8) | 0.8296 (15) | 0.1139 (8) | 0.115 (7) | 0.401 (6) |
C215 | 0.4844 (10) | 0.7423 (16) | 0.1225 (8) | 0.119 (8) | 0.401 (6) |
C216 | 0.5140 (10) | 0.7295 (19) | 0.1589 (8) | 0.116 (8) | 0.401 (6) |
H216 | 0.5275 | 0.6741 | 0.1622 | 0.140* | 0.401 (6) |
O217 | 0.5969 (14) | 0.6139 (13) | 0.3104 (8) | 0.219 (19) | 0.401 (6) |
O218 | 0.5898 (8) | 1.0083 (14) | 0.2886 (13) | 0.185 (11) | 0.401 (6) |
C219 | 0.5942 (10) | 1.076 (3) | 0.2658 (17) | 0.20 (2) | 0.401 (6) |
H21A | 0.5704 | 1.1125 | 0.2618 | 0.299* | 0.401 (6) |
H21B | 0.6161 | 1.1118 | 0.2814 | 0.299* | 0.401 (6) |
H21C | 0.5996 | 1.0580 | 0.2365 | 0.299* | 0.401 (6) |
O220 | 0.6318 (11) | 1.022 (2) | 0.3745 (16) | 0.231 (16) | 0.401 (6) |
C221 | 0.6671 (12) | 1.072 (2) | 0.3853 (19) | 0.30 (3) | 0.401 (6) |
H22A | 0.6627 | 1.1247 | 0.4029 | 0.448* | 0.401 (6) |
H22B | 0.6873 | 1.0345 | 0.4027 | 0.448* | 0.401 (6) |
H22C | 0.6756 | 1.0911 | 0.3576 | 0.448* | 0.401 (6) |
O226 | 0.4421 (5) | 0.8367 (12) | 0.0797 (6) | 0.114 (5) | 0.401 (6) |
C227 | 0.4199 (9) | 0.923 (2) | 0.0753 (12) | 0.147 (13) | 0.401 (6) |
H22J | 0.4010 | 0.9221 | 0.0474 | 0.221* | 0.401 (6) |
H22K | 0.4063 | 0.9292 | 0.1007 | 0.221* | 0.401 (6) |
H22L | 0.4380 | 0.9726 | 0.0749 | 0.221* | 0.401 (6) |
O228 | 0.4771 (9) | 0.6902 (13) | 0.0880 (7) | 0.166 (10) | 0.401 (6) |
C229 | 0.486 (2) | 0.5968 (17) | 0.0990 (16) | 0.27 (3) | 0.401 (6) |
H22M | 0.4797 | 0.5605 | 0.0718 | 0.407* | 0.401 (6) |
H22N | 0.5133 | 0.5904 | 0.1120 | 0.407* | 0.401 (6) |
H22O | 0.4697 | 0.5766 | 0.1207 | 0.407* | 0.401 (6) |
O230 | 0.5423 (10) | 0.631 (2) | 0.2341 (7) | 0.149 (8) | 0.401 (6) |
C231 | 0.5726 (15) | 0.571 (3) | 0.2141 (14) | 0.23 (2) | 0.401 (6) |
H23A | 0.5597 | 0.5159 | 0.2013 | 0.347* | 0.401 (6) |
H23B | 0.5825 | 0.6040 | 0.1908 | 0.347* | 0.401 (6) |
H23C | 0.5942 | 0.5547 | 0.2380 | 0.347* | 0.401 (6) |
O222 | 0.6719 (9) | 0.866 (2) | 0.4134 (7) | 0.173 (10) | 0.401 (6) |
C223 | 0.6512 (17) | 0.899 (5) | 0.4467 (16) | 0.30 (4) | 0.401 (6) |
H22D | 0.6689 | 0.9019 | 0.4756 | 0.450* | 0.401 (6) |
H22E | 0.6411 | 0.9587 | 0.4383 | 0.450* | 0.401 (6) |
H22F | 0.6296 | 0.8586 | 0.4492 | 0.450* | 0.401 (6) |
O224 | 0.6531 (11) | 0.7166 (13) | 0.3737 (8) | 0.188 (15) | 0.401 (6) |
C225 | 0.649 (2) | 0.645 (3) | 0.4025 (19) | 0.31 (5) | 0.401 (6) |
H22G | 0.6723 | 0.6086 | 0.4076 | 0.467* | 0.401 (6) |
H22H | 0.6437 | 0.6685 | 0.4312 | 0.467* | 0.401 (6) |
H22I | 0.6265 | 0.6078 | 0.3889 | 0.467* | 0.401 (6) |
C301 | 0.5933 (7) | 0.7900 (14) | 0.2897 (9) | 0.167 (9) | 0.599 (6) |
C302 | 0.5896 (12) | 0.7086 (19) | 0.3015 (11) | 0.196 (12) | 0.599 (6) |
C303 | 0.5662 (14) | 0.6410 (17) | 0.2679 (13) | 0.245 (13) | 0.599 (6) |
C304 | 0.5512 (15) | 0.676 (2) | 0.2206 (13) | 0.278 (15) | 0.599 (6) |
C305 | 0.5477 (17) | 0.767 (2) | 0.2169 (14) | 0.263 (15) | 0.599 (6) |
O306 | 0.5693 (12) | 0.8229 (18) | 0.2509 (12) | 0.242 (14) | 0.599 (6) |
C307 | 0.5297 (18) | 0.812 (3) | 0.1825 (18) | 0.267 (15) | 0.599 (6) |
C308 | 0.5031 (18) | 0.760 (3) | 0.1492 (18) | 0.300 (16) | 0.599 (6) |
C309 | 0.5096 (15) | 0.664 (2) | 0.1510 (15) | 0.305 (17) | 0.599 (6) |
C310 | 0.5259 (14) | 0.619 (2) | 0.1911 (13) | 0.293 (16) | 0.599 (6) |
C311 | 0.6159 (8) | 0.8601 (17) | 0.3179 (10) | 0.170 (10) | 0.599 (6) |
C312 | 0.6440 (8) | 0.844 (2) | 0.3543 (11) | 0.167 (10) | 0.599 (6) |
H312 | 0.6477 | 0.7854 | 0.3667 | 0.201* | 0.599 (6) |
C313 | 0.6682 (7) | 0.9181 (15) | 0.3738 (9) | 0.142 (7) | 0.599 (6) |
H313 | 0.6913 | 0.9082 | 0.3949 | 0.170* | 0.599 (6) |
C314 | 0.6560 (7) | 1.0057 (14) | 0.3601 (7) | 0.138 (8) | 0.599 (6) |
C315 | 0.6289 (7) | 1.0171 (17) | 0.3193 (8) | 0.144 (7) | 0.599 (6) |
C316 | 0.6038 (12) | 0.947 (2) | 0.3042 (15) | 0.167 (12) | 0.599 (6) |
H316 | 0.5795 | 0.9574 | 0.2853 | 0.200* | 0.599 (6) |
O317 | 0.5649 (13) | 0.5586 (14) | 0.2793 (13) | 0.34 (2) | 0.599 (6) |
O318 | 0.5292 (9) | 0.8990 (19) | 0.1838 (12) | 0.258 (14) | 0.599 (6) |
C319 | 0.5109 (13) | 0.954 (3) | 0.205 (2) | 0.32 (2) | 0.599 (6) |
H31A | 0.5177 | 1.0150 | 0.1976 | 0.474* | 0.599 (6) |
H31B | 0.4828 | 0.9447 | 0.1952 | 0.474* | 0.599 (6) |
H31C | 0.5180 | 0.9435 | 0.2369 | 0.474* | 0.599 (6) |
O320 | 0.4821 (14) | 0.791 (3) | 0.1112 (14) | 0.335 (17) | 0.599 (6) |
C321 | 0.467 (2) | 0.880 (3) | 0.114 (2) | 0.36 (3) | 0.599 (6) |
H32A | 0.4520 | 0.8976 | 0.0847 | 0.543* | 0.599 (6) |
H32B | 0.4499 | 0.8819 | 0.1364 | 0.543* | 0.599 (6) |
H32C | 0.4885 | 0.9222 | 0.1224 | 0.543* | 0.599 (6) |
O326 | 0.6810 (5) | 1.0646 (12) | 0.3694 (6) | 0.139 (5) | 0.599 (6) |
C327 | 0.7079 (7) | 1.062 (2) | 0.4120 (8) | 0.159 (10) | 0.599 (6) |
H32J | 0.7257 | 1.1127 | 0.4140 | 0.238* | 0.599 (6) |
H32K | 0.6931 | 1.0643 | 0.4366 | 0.238* | 0.599 (6) |
H32L | 0.7228 | 1.0059 | 0.4139 | 0.238* | 0.599 (6) |
O328 | 0.6214 (6) | 1.0945 (13) | 0.3006 (8) | 0.187 (9) | 0.599 (6) |
C329 | 0.5792 (9) | 1.101 (3) | 0.2816 (17) | 0.25 (2) | 0.599 (6) |
H32M | 0.5738 | 1.1599 | 0.2675 | 0.374* | 0.599 (6) |
H32N | 0.5721 | 1.0542 | 0.2591 | 0.374* | 0.599 (6) |
H32O | 0.5640 | 1.0940 | 0.3056 | 0.374* | 0.599 (6) |
O330 | 0.6176 (9) | 0.6566 (16) | 0.3287 (10) | 0.205 (10) | 0.599 (6) |
C331 | 0.6135 (19) | 0.659 (4) | 0.3753 (10) | 0.31 (3) | 0.599 (6) |
H33A | 0.6337 | 0.6220 | 0.3929 | 0.465* | 0.599 (6) |
H33B | 0.6162 | 0.7210 | 0.3861 | 0.465* | 0.599 (6) |
H33C | 0.5878 | 0.6363 | 0.3784 | 0.465* | 0.599 (6) |
O322 | 0.4829 (18) | 0.606 (5) | 0.122 (4) | 0.63 (7) | 0.599 (6) |
C323 | 0.4436 (16) | 0.635 (7) | 0.122 (4) | 0.56 (7) | 0.599 (6) |
H32D | 0.4255 | 0.5961 | 0.1026 | 0.846* | 0.599 (6) |
H32E | 0.4380 | 0.6333 | 0.1524 | 0.846* | 0.599 (6) |
H32F | 0.4406 | 0.6968 | 0.1106 | 0.846* | 0.599 (6) |
O324 | 0.5276 (18) | 0.544 (2) | 0.1917 (19) | 0.42 (3) | 0.599 (6) |
C325 | 0.515 (2) | 0.465 (3) | 0.2098 (14) | 0.38 (3) | 0.599 (6) |
H32G | 0.5266 | 0.4131 | 0.1975 | 0.565* | 0.599 (6) |
H32H | 0.5227 | 0.4657 | 0.2424 | 0.565* | 0.599 (6) |
H32I | 0.4864 | 0.4610 | 0.2021 | 0.565* | 0.599 (6) |
C90A | 0.7233 (10) | 0.688 (2) | 0.4727 (11) | 0.237 (16) | 0.599 (6) |
H90A | 0.7194 | 0.6317 | 0.4552 | 0.285* | 0.599 (6) |
H90B | 0.6974 | 0.7158 | 0.4717 | 0.285* | 0.599 (6) |
C91A | 0.7404 (12) | 0.6655 (19) | 0.5210 (11) | 0.235 (14) | 0.599 (6) |
H91A | 0.7639 | 0.6281 | 0.5217 | 0.282* | 0.599 (6) |
H91B | 0.7213 | 0.6304 | 0.5343 | 0.282* | 0.599 (6) |
C92A | 0.7513 (11) | 0.749 (2) | 0.5492 (9) | 0.224 (15) | 0.599 (6) |
H92A | 0.7273 | 0.7812 | 0.5533 | 0.269* | 0.599 (6) |
H92B | 0.7654 | 0.7319 | 0.5791 | 0.269* | 0.599 (6) |
C90B | 0.7901 (18) | 0.423 (3) | 0.4918 (11) | 0.33 (2) | 0.60 (2) |
H90C | 0.7655 | 0.4319 | 0.5033 | 0.393* | 0.60 (2) |
H90D | 0.8118 | 0.4257 | 0.5176 | 0.393* | 0.60 (2) |
C91B | 0.7896 (13) | 0.330 (3) | 0.4709 (16) | 0.287 (18) | 0.60 (2) |
H91C | 0.7877 | 0.2843 | 0.4939 | 0.345* | 0.60 (2) |
H91D | 0.8140 | 0.3204 | 0.4593 | 0.345* | 0.60 (2) |
C92B | 0.7547 (13) | 0.322 (2) | 0.4325 (12) | 0.246 (16) | 0.60 (2) |
H92C | 0.7330 | 0.2914 | 0.4436 | 0.295* | 0.60 (2) |
H92D | 0.7621 | 0.2846 | 0.4083 | 0.295* | 0.60 (2) |
C93B | 0.7412 (9) | 0.414 (2) | 0.4139 (9) | 0.203 (13) | 0.60 (2) |
H93A | 0.7241 | 0.4412 | 0.4330 | 0.243* | 0.60 (2) |
H93B | 0.7258 | 0.4071 | 0.3834 | 0.243* | 0.60 (2) |
C94B | 0.7759 (12) | 0.477 (3) | 0.4120 (10) | 0.237 (15) | 0.60 (2) |
H94A | 0.7948 | 0.4480 | 0.3959 | 0.284* | 0.60 (2) |
H94B | 0.7667 | 0.5330 | 0.3960 | 0.284* | 0.60 (2) |
C95B | 0.7949 (15) | 0.498 (3) | 0.4597 (13) | 0.290 (18) | 0.60 (2) |
H95A | 0.7832 | 0.5533 | 0.4695 | 0.349* | 0.60 (2) |
H95B | 0.8230 | 0.5094 | 0.4606 | 0.349* | 0.60 (2) |
C90C | 0.7898 (13) | 0.406 (4) | 0.4009 (13) | 0.222 (18) | 0.40 (2) |
H90E | 0.8085 | 0.4014 | 0.3800 | 0.267* | 0.40 (2) |
H90F | 0.7668 | 0.4404 | 0.3861 | 0.267* | 0.40 (2) |
C91C | 0.8086 (11) | 0.452 (3) | 0.4440 (17) | 0.211 (17) | 0.40 (2) |
H91E | 0.7915 | 0.5011 | 0.4513 | 0.254* | 0.40 (2) |
H91F | 0.8338 | 0.4788 | 0.4402 | 0.254* | 0.40 (2) |
C92C | 0.8150 (8) | 0.384 (3) | 0.4820 (15) | 0.207 (17) | 0.40 (2) |
H92E | 0.8306 | 0.4114 | 0.5090 | 0.248* | 0.40 (2) |
H92F | 0.8297 | 0.3323 | 0.4732 | 0.248* | 0.40 (2) |
C93C | 0.7760 (10) | 0.351 (3) | 0.4931 (13) | 0.194 (16) | 0.40 (2) |
H93C | 0.7637 | 0.3992 | 0.5082 | 0.232* | 0.40 (2) |
H93D | 0.7803 | 0.2989 | 0.5133 | 0.232* | 0.40 (2) |
C94C | 0.7495 (9) | 0.325 (3) | 0.4486 (15) | 0.206 (17) | 0.40 (2) |
H94C | 0.7353 | 0.2691 | 0.4521 | 0.247* | 0.40 (2) |
H94D | 0.7305 | 0.3731 | 0.4384 | 0.247* | 0.40 (2) |
C95C | 0.7777 (13) | 0.312 (3) | 0.4152 (15) | 0.230 (18) | 0.40 (2) |
H95C | 0.7648 | 0.2785 | 0.3887 | 0.276* | 0.40 (2) |
H95D | 0.8010 | 0.2784 | 0.4295 | 0.276* | 0.40 (2) |
C90D | 0.4853 (14) | 0.462 (3) | 0.2279 (11) | 0.30 (3) | 0.401 (6) |
H90G | 0.4892 | 0.5155 | 0.2101 | 0.357* | 0.401 (6) |
H90H | 0.4584 | 0.4628 | 0.2341 | 0.357* | 0.401 (6) |
C91D | 0.492 (2) | 0.376 (3) | 0.2014 (10) | 0.28 (3) | 0.401 (6) |
H91G | 0.4739 | 0.3762 | 0.1722 | 0.336* | 0.401 (6) |
H91H | 0.5188 | 0.3743 | 0.1959 | 0.336* | 0.401 (6) |
C92D | 0.4834 (11) | 0.295 (3) | 0.2295 (11) | 0.26 (3) | 0.401 (6) |
H92G | 0.4836 | 0.2391 | 0.2122 | 0.312* | 0.401 (6) |
H92H | 0.4578 | 0.3012 | 0.2390 | 0.312* | 0.401 (6) |
U11 | U22 | U33 | U12 | U13 | U23 | |
Zn1 | 0.0961 (6) | 0.0421 (3) | 0.0768 (5) | 0.0164 (3) | −0.0351 (4) | −0.0156 (3) |
Zn2 | 0.0760 (5) | 0.0639 (5) | 0.0900 (6) | 0.0124 (4) | −0.0184 (4) | −0.0143 (4) |
Zn3 | 0.1109 (7) | 0.0405 (3) | 0.0897 (6) | 0.0011 (4) | 0.0257 (5) | 0.0077 (4) |
N101 | 0.084 (3) | 0.039 (2) | 0.082 (3) | 0.013 (2) | −0.031 (3) | −0.012 (2) |
C102 | 0.087 (4) | 0.038 (2) | 0.082 (4) | 0.004 (2) | −0.027 (3) | −0.006 (2) |
C103 | 0.076 (4) | 0.040 (2) | 0.089 (4) | 0.003 (2) | −0.021 (3) | −0.001 (3) |
C104 | 0.065 (3) | 0.036 (2) | 0.079 (4) | 0.010 (2) | −0.012 (3) | −0.006 (2) |
C105 | 0.088 (4) | 0.041 (2) | 0.099 (5) | −0.002 (3) | −0.028 (4) | 0.005 (3) |
C106 | 0.088 (4) | 0.048 (3) | 0.105 (5) | −0.001 (3) | −0.040 (4) | −0.004 (3) |
N111 | 0.074 (3) | 0.054 (2) | 0.077 (3) | 0.013 (2) | −0.016 (3) | −0.002 (2) |
C112 | 0.090 (4) | 0.057 (3) | 0.097 (5) | 0.013 (3) | −0.035 (4) | 0.008 (3) |
C113 | 0.090 (4) | 0.046 (3) | 0.100 (5) | 0.008 (3) | −0.026 (4) | 0.008 (3) |
C114 | 0.068 (3) | 0.048 (3) | 0.072 (3) | 0.010 (2) | −0.007 (3) | 0.002 (2) |
C115 | 0.101 (5) | 0.041 (3) | 0.087 (4) | 0.011 (3) | −0.034 (4) | 0.003 (3) |
C116 | 0.096 (5) | 0.050 (3) | 0.092 (5) | 0.009 (3) | −0.029 (4) | 0.003 (3) |
N121 | 0.095 (4) | 0.041 (2) | 0.088 (4) | 0.002 (2) | 0.014 (3) | 0.013 (2) |
C122 | 0.114 (6) | 0.050 (3) | 0.122 (7) | 0.011 (3) | −0.025 (5) | 0.018 (4) |
C123 | 0.103 (5) | 0.049 (3) | 0.127 (7) | 0.004 (3) | −0.028 (5) | 0.020 (4) |
C124 | 0.075 (4) | 0.043 (3) | 0.088 (4) | 0.004 (2) | 0.003 (3) | 0.011 (3) |
C125 | 0.126 (6) | 0.043 (3) | 0.103 (5) | −0.006 (3) | −0.026 (5) | 0.012 (3) |
C126 | 0.142 (7) | 0.045 (3) | 0.112 (6) | −0.014 (4) | −0.027 (6) | 0.016 (4) |
C131 | 0.057 (3) | 0.041 (2) | 0.072 (3) | 0.006 (2) | −0.006 (2) | 0.000 (2) |
N132 | 0.065 (2) | 0.0395 (19) | 0.071 (3) | 0.0097 (17) | −0.011 (2) | 0.0003 (18) |
C133 | 0.070 (3) | 0.043 (2) | 0.073 (3) | 0.013 (2) | −0.005 (3) | 0.004 (2) |
N134 | 0.073 (3) | 0.044 (2) | 0.077 (3) | 0.009 (2) | −0.004 (2) | 0.010 (2) |
C135 | 0.063 (3) | 0.046 (3) | 0.084 (4) | 0.006 (2) | 0.004 (3) | 0.006 (2) |
N136 | 0.063 (2) | 0.0398 (19) | 0.078 (3) | 0.0074 (17) | −0.003 (2) | 0.0031 (19) |
N141 | 0.080 (3) | 0.073 (3) | 0.076 (3) | 0.023 (3) | −0.005 (3) | 0.006 (3) |
C142 | 0.175 (12) | 0.224 (15) | 0.117 (8) | 0.131 (12) | 0.052 (8) | 0.098 (10) |
C143 | 0.185 (12) | 0.259 (17) | 0.133 (9) | 0.158 (13) | 0.079 (9) | 0.128 (11) |
C144 | 0.067 (3) | 0.058 (3) | 0.072 (4) | 0.008 (2) | −0.003 (3) | 0.012 (3) |
C145 | 0.100 (5) | 0.068 (4) | 0.075 (4) | 0.022 (3) | 0.000 (4) | 0.014 (3) |
C146 | 0.099 (5) | 0.066 (3) | 0.070 (4) | 0.017 (3) | 0.008 (3) | 0.008 (3) |
N151 | 0.099 (4) | 0.043 (2) | 0.085 (4) | 0.004 (2) | 0.012 (3) | 0.015 (2) |
C152 | 0.113 (6) | 0.065 (4) | 0.122 (7) | 0.024 (4) | 0.044 (5) | 0.034 (4) |
C153 | 0.103 (5) | 0.070 (4) | 0.131 (7) | 0.031 (4) | 0.039 (5) | 0.043 (5) |
C154 | 0.069 (3) | 0.052 (3) | 0.069 (3) | −0.001 (2) | 0.000 (3) | 0.013 (2) |
C155 | 0.157 (9) | 0.102 (6) | 0.150 (9) | 0.070 (7) | 0.083 (8) | 0.072 (7) |
C156 | 0.165 (9) | 0.097 (6) | 0.158 (10) | 0.071 (7) | 0.085 (8) | 0.084 (7) |
N161 | 0.082 (3) | 0.055 (2) | 0.076 (3) | 0.001 (2) | −0.016 (3) | 0.020 (2) |
C162 | 0.078 (4) | 0.059 (3) | 0.075 (4) | −0.011 (3) | −0.010 (3) | 0.020 (3) |
C163 | 0.066 (3) | 0.065 (3) | 0.077 (4) | −0.003 (3) | −0.014 (3) | 0.023 (3) |
C164 | 0.066 (3) | 0.056 (3) | 0.068 (3) | −0.001 (2) | −0.013 (3) | 0.018 (3) |
C165 | 0.127 (7) | 0.105 (6) | 0.168 (10) | 0.060 (6) | 0.069 (7) | 0.085 (7) |
C166 | 0.123 (7) | 0.107 (7) | 0.182 (11) | 0.063 (6) | 0.068 (8) | 0.096 (8) |
C171 | 0.063 (3) | 0.055 (3) | 0.071 (3) | 0.004 (2) | −0.011 (3) | 0.013 (3) |
N172 | 0.069 (3) | 0.051 (2) | 0.078 (3) | 0.005 (2) | −0.003 (2) | 0.019 (2) |
C173 | 0.068 (3) | 0.047 (2) | 0.067 (3) | −0.001 (2) | −0.008 (3) | 0.012 (2) |
N174 | 0.067 (3) | 0.051 (2) | 0.070 (3) | 0.002 (2) | −0.010 (2) | 0.016 (2) |
C175 | 0.062 (3) | 0.050 (3) | 0.066 (3) | −0.002 (2) | −0.015 (3) | 0.012 (2) |
N176 | 0.064 (3) | 0.054 (2) | 0.062 (3) | 0.004 (2) | −0.010 (2) | 0.013 (2) |
I11A | 0.1089 (16) | 0.0594 (11) | 0.0832 (11) | 0.0323 (10) | 0.0010 (16) | −0.0063 (9) |
I12A | 0.0899 (16) | 0.0469 (8) | 0.122 (2) | 0.0034 (9) | −0.0082 (9) | −0.0139 (8) |
I21A | 0.1120 (19) | 0.1075 (16) | 0.0885 (8) | 0.0224 (13) | 0.0023 (10) | −0.0266 (11) |
I22A | 0.1277 (15) | 0.0543 (8) | 0.172 (3) | −0.0123 (7) | −0.0663 (17) | 0.0267 (9) |
I31A | 0.1447 (19) | 0.0659 (7) | 0.0822 (8) | 0.0001 (8) | −0.0069 (10) | −0.0042 (6) |
I32A | 0.1162 (11) | 0.0540 (7) | 0.1161 (14) | 0.0212 (6) | 0.0441 (8) | 0.0212 (6) |
I11B | 0.129 (2) | 0.094 (2) | 0.1135 (19) | 0.0635 (16) | −0.0553 (18) | −0.0379 (14) |
I12B | 0.133 (4) | 0.0591 (10) | 0.0790 (11) | −0.0191 (12) | −0.0200 (13) | 0.0003 (6) |
I21B | 0.0814 (16) | 0.153 (5) | 0.096 (2) | −0.014 (2) | 0.0029 (13) | −0.050 (3) |
I22B | 0.1008 (18) | 0.0815 (19) | 0.119 (2) | 0.0006 (11) | −0.012 (2) | 0.0093 (13) |
I31B | 0.151 (6) | 0.0542 (17) | 0.113 (4) | −0.024 (2) | 0.042 (3) | −0.0320 (19) |
I32B | 0.133 (5) | 0.055 (2) | 0.276 (8) | 0.034 (3) | 0.110 (5) | 0.065 (4) |
C201 | 0.101 (12) | 0.068 (9) | 0.084 (10) | 0.043 (9) | 0.034 (9) | 0.026 (8) |
C202 | 0.155 (16) | 0.060 (9) | 0.063 (9) | 0.028 (10) | 0.014 (10) | 0.021 (7) |
C203 | 0.20 (2) | 0.046 (8) | 0.074 (10) | 0.053 (11) | 0.006 (13) | −0.002 (8) |
C204 | 0.21 (2) | 0.065 (10) | 0.066 (10) | 0.060 (12) | 0.024 (12) | 0.005 (8) |
C205 | 0.137 (16) | 0.054 (9) | 0.111 (14) | 0.010 (10) | 0.069 (12) | 0.008 (9) |
O206 | 0.091 (9) | 0.122 (12) | 0.087 (9) | 0.025 (8) | 0.030 (8) | 0.036 (9) |
C207 | 0.129 (19) | 0.089 (17) | 0.19 (2) | 0.045 (15) | 0.049 (19) | 0.007 (18) |
C208 | 0.18 (2) | 0.092 (14) | 0.18 (2) | 0.041 (16) | 0.055 (19) | −0.026 (16) |
C209 | 0.20 (2) | 0.101 (17) | 0.107 (12) | 0.012 (16) | 0.048 (14) | −0.013 (13) |
C210 | 0.22 (2) | 0.065 (11) | 0.102 (14) | 0.054 (14) | 0.028 (16) | 0.001 (11) |
C211 | 0.102 (12) | 0.073 (9) | 0.071 (9) | 0.025 (9) | 0.023 (9) | 0.024 (8) |
C212 | 0.14 (2) | 0.088 (14) | 0.136 (18) | 0.019 (14) | 0.040 (17) | −0.006 (14) |
C213 | 0.126 (16) | 0.095 (13) | 0.142 (18) | 0.052 (12) | 0.076 (14) | 0.038 (13) |
C214 | 0.148 (17) | 0.088 (13) | 0.123 (15) | 0.054 (12) | 0.063 (14) | 0.037 (12) |
C215 | 0.181 (19) | 0.087 (12) | 0.102 (13) | 0.055 (13) | 0.059 (14) | 0.015 (11) |
C216 | 0.17 (2) | 0.100 (15) | 0.087 (12) | 0.054 (14) | 0.034 (13) | 0.009 (11) |
O217 | 0.43 (5) | 0.062 (10) | 0.116 (15) | 0.029 (17) | −0.10 (2) | 0.009 (10) |
O218 | 0.18 (2) | 0.088 (12) | 0.28 (3) | 0.017 (13) | 0.03 (2) | 0.075 (16) |
C219 | 0.092 (19) | 0.37 (6) | 0.15 (3) | 0.03 (3) | 0.05 (2) | 0.07 (4) |
O220 | 0.30 (4) | 0.14 (2) | 0.26 (3) | 0.00 (3) | 0.07 (3) | −0.03 (2) |
C221 | 0.32 (6) | 0.33 (6) | 0.29 (6) | 0.14 (5) | 0.18 (5) | −0.04 (5) |
O226 | 0.121 (12) | 0.126 (12) | 0.100 (10) | 0.045 (10) | 0.033 (9) | 0.031 (10) |
C227 | 0.13 (2) | 0.15 (2) | 0.16 (3) | 0.065 (19) | 0.020 (19) | 0.07 (2) |
O228 | 0.25 (2) | 0.123 (14) | 0.111 (13) | 0.098 (16) | 0.000 (15) | −0.006 (11) |
C229 | 0.48 (6) | 0.10 (2) | 0.17 (3) | 0.14 (3) | −0.11 (4) | −0.01 (2) |
O230 | 0.22 (2) | 0.148 (18) | 0.076 (10) | 0.025 (17) | 0.010 (12) | 0.016 (11) |
C231 | 0.20 (4) | 0.36 (6) | 0.13 (3) | 0.13 (4) | 0.00 (3) | 0.06 (4) |
O222 | 0.22 (2) | 0.21 (3) | 0.096 (10) | 0.010 (17) | 0.041 (12) | −0.017 (13) |
C223 | 0.26 (4) | 0.51 (12) | 0.133 (18) | 0.07 (5) | 0.05 (2) | −0.10 (3) |
O224 | 0.34 (5) | 0.086 (13) | 0.139 (19) | 0.050 (19) | 0.03 (2) | −0.005 (13) |
C225 | 0.50 (13) | 0.16 (4) | 0.22 (6) | 0.08 (6) | −0.11 (7) | 0.04 (4) |
C301 | 0.193 (19) | 0.129 (16) | 0.21 (2) | 0.082 (14) | 0.132 (17) | 0.044 (15) |
C302 | 0.27 (2) | 0.14 (2) | 0.19 (2) | 0.054 (18) | 0.090 (18) | 0.061 (17) |
C303 | 0.36 (3) | 0.123 (18) | 0.26 (3) | 0.06 (2) | 0.07 (3) | 0.02 (2) |
C304 | 0.37 (3) | 0.17 (2) | 0.29 (3) | 0.03 (3) | 0.05 (3) | −0.02 (2) |
C305 | 0.30 (3) | 0.21 (3) | 0.29 (3) | 0.04 (3) | 0.08 (3) | 0.01 (3) |
O306 | 0.25 (3) | 0.24 (3) | 0.26 (3) | 0.06 (2) | 0.12 (2) | 0.02 (2) |
C307 | 0.28 (3) | 0.20 (3) | 0.33 (3) | 0.05 (3) | 0.09 (3) | 0.03 (3) |
C308 | 0.36 (3) | 0.19 (3) | 0.37 (3) | 0.07 (3) | 0.09 (3) | 0.01 (3) |
C309 | 0.42 (4) | 0.16 (2) | 0.33 (4) | 0.05 (3) | 0.05 (3) | 0.02 (3) |
C310 | 0.41 (4) | 0.157 (17) | 0.30 (3) | 0.06 (2) | 0.04 (3) | −0.08 (2) |
C311 | 0.18 (2) | 0.150 (19) | 0.20 (2) | 0.045 (16) | 0.102 (17) | 0.000 (18) |
C312 | 0.146 (18) | 0.16 (2) | 0.21 (3) | 0.055 (15) | 0.066 (18) | 0.03 (2) |
C313 | 0.142 (15) | 0.124 (14) | 0.168 (19) | 0.018 (13) | 0.053 (14) | 0.029 (14) |
C314 | 0.181 (18) | 0.107 (13) | 0.121 (13) | −0.057 (13) | 0.010 (13) | 0.014 (11) |
C315 | 0.149 (14) | 0.147 (13) | 0.140 (15) | −0.010 (11) | 0.036 (13) | 0.037 (11) |
C316 | 0.19 (2) | 0.11 (2) | 0.21 (2) | 0.034 (19) | 0.09 (2) | 0.002 (19) |
O317 | 0.50 (5) | 0.108 (15) | 0.43 (5) | 0.06 (2) | 0.11 (4) | 0.00 (2) |
O318 | 0.23 (2) | 0.22 (3) | 0.35 (3) | 0.08 (2) | 0.11 (2) | 0.02 (3) |
C319 | 0.24 (4) | 0.26 (4) | 0.51 (7) | 0.08 (3) | 0.22 (4) | 0.06 (5) |
O320 | 0.39 (4) | 0.25 (3) | 0.38 (4) | 0.11 (3) | 0.09 (3) | 0.02 (3) |
C321 | 0.43 (6) | 0.26 (3) | 0.42 (5) | 0.13 (4) | 0.16 (4) | 0.05 (3) |
O326 | 0.134 (11) | 0.153 (13) | 0.138 (12) | −0.007 (10) | 0.046 (10) | −0.008 (10) |
C327 | 0.130 (16) | 0.20 (3) | 0.130 (18) | 0.015 (17) | −0.008 (14) | 0.014 (18) |
O328 | 0.180 (15) | 0.165 (12) | 0.22 (2) | −0.004 (11) | 0.044 (15) | 0.087 (13) |
C329 | 0.204 (17) | 0.25 (3) | 0.28 (5) | 0.043 (18) | 0.00 (2) | 0.01 (3) |
O330 | 0.28 (2) | 0.145 (17) | 0.20 (2) | 0.059 (16) | 0.074 (19) | 0.069 (16) |
C331 | 0.46 (7) | 0.28 (5) | 0.21 (2) | 0.09 (5) | 0.11 (2) | 0.084 (19) |
O322 | 0.50 (5) | 0.48 (8) | 0.85 (14) | 0.02 (5) | −0.04 (6) | −0.33 (10) |
C323 | 0.48 (4) | 0.45 (11) | 0.72 (16) | 0.02 (4) | −0.01 (5) | −0.14 (10) |
O324 | 0.63 (7) | 0.156 (17) | 0.47 (6) | 0.07 (2) | 0.08 (6) | −0.07 (2) |
C325 | 0.58 (9) | 0.19 (2) | 0.27 (4) | −0.04 (4) | −0.16 (4) | −0.07 (3) |
C90A | 0.32 (4) | 0.19 (3) | 0.23 (3) | −0.04 (3) | 0.10 (3) | 0.00 (3) |
C91A | 0.29 (3) | 0.21 (3) | 0.23 (3) | −0.04 (2) | 0.13 (3) | 0.00 (2) |
C92A | 0.28 (3) | 0.20 (3) | 0.23 (3) | −0.04 (3) | 0.16 (3) | 0.00 (2) |
C90B | 0.41 (4) | 0.33 (4) | 0.23 (3) | −0.05 (3) | 0.02 (3) | −0.03 (3) |
C91B | 0.36 (4) | 0.29 (3) | 0.22 (3) | −0.02 (3) | 0.06 (3) | −0.04 (3) |
C92B | 0.33 (3) | 0.27 (3) | 0.15 (2) | −0.07 (3) | 0.09 (2) | −0.05 (2) |
C93B | 0.27 (3) | 0.23 (3) | 0.126 (17) | −0.08 (2) | 0.076 (19) | −0.001 (18) |
C94B | 0.33 (3) | 0.25 (3) | 0.127 (18) | −0.11 (3) | 0.01 (2) | 0.01 (2) |
C95B | 0.36 (3) | 0.29 (3) | 0.22 (3) | −0.12 (3) | 0.03 (3) | −0.01 (3) |
C90C | 0.15 (2) | 0.25 (3) | 0.29 (4) | −0.02 (2) | 0.10 (3) | −0.06 (3) |
C91C | 0.093 (17) | 0.24 (3) | 0.31 (4) | −0.05 (2) | 0.06 (2) | −0.08 (3) |
C92C | 0.091 (16) | 0.24 (3) | 0.30 (4) | −0.01 (2) | 0.06 (2) | −0.09 (3) |
C93C | 0.13 (2) | 0.18 (3) | 0.29 (4) | −0.014 (19) | 0.08 (2) | −0.10 (3) |
C94C | 0.16 (2) | 0.20 (3) | 0.29 (4) | −0.02 (2) | 0.12 (2) | −0.09 (3) |
C95C | 0.16 (3) | 0.24 (3) | 0.30 (4) | 0.00 (3) | 0.09 (3) | −0.09 (3) |
C90D | 0.35 (5) | 0.25 (4) | 0.28 (5) | 0.08 (4) | 0.00 (4) | −0.03 (4) |
C91D | 0.34 (5) | 0.21 (4) | 0.27 (5) | 0.09 (4) | 0.02 (4) | −0.03 (4) |
C92D | 0.33 (5) | 0.21 (4) | 0.25 (5) | 0.09 (4) | 0.06 (4) | 0.01 (4) |
Zn1—N101 | 2.072 (5) | C221—H22C | 0.9800 |
Zn1—N161i | 2.080 (5) | O226—C227 | 1.49 (2) |
Zn1—I12A | 2.403 (6) | C227—H22J | 0.9800 |
Zn1—I11B | 2.488 (6) | C227—H22K | 0.9800 |
Zn1—I11A | 2.583 (4) | C227—H22L | 0.9800 |
Zn1—I12B | 2.669 (9) | O228—C229 | 1.454 (17) |
Zn2—N141 | 2.064 (5) | C229—H22M | 0.9800 |
Zn2—N111 | 2.069 (5) | C229—H22N | 0.9800 |
Zn2—I21B | 2.403 (8) | C229—H22O | 0.9800 |
Zn2—I22A | 2.490 (4) | O230—C231 | 1.59 (5) |
Zn2—I21A | 2.596 (6) | C231—H23A | 0.9800 |
Zn2—I22B | 2.640 (7) | C231—H23B | 0.9800 |
Zn3—N151 | 2.059 (7) | C231—H23C | 0.9800 |
Zn3—N121ii | 2.075 (5) | O222—C223 | 1.431 (19) |
Zn3—I31B | 2.352 (11) | C223—H22D | 0.9800 |
Zn3—I32A | 2.511 (3) | C223—H22E | 0.9800 |
Zn3—I31A | 2.590 (3) | C223—H22F | 0.9800 |
Zn3—I32B | 2.670 (12) | O224—C225 | 1.41 (2) |
N101—C106 | 1.340 (9) | C225—H22G | 0.9800 |
N101—C102 | 1.343 (8) | C225—H22H | 0.9800 |
C102—C103 | 1.375 (8) | C225—H22I | 0.9800 |
C102—H102 | 0.9500 | C301—C302 | 1.28 (3) |
C103—C104 | 1.382 (8) | C301—O306 | 1.41 (3) |
C103—H103 | 0.9500 | C301—C311 | 1.49 (3) |
C104—C105 | 1.374 (8) | C302—O330 | 1.40 (4) |
C104—C131 | 1.484 (7) | C302—C303 | 1.56 (3) |
C105—C106 | 1.368 (9) | C303—O317 | 1.28 (3) |
C105—H105 | 0.9500 | C303—C304 | 1.53 (4) |
C106—H106 | 0.9500 | C304—C305 | 1.38 (3) |
N111—C112 | 1.309 (9) | C304—C310 | 1.42 (3) |
N111—C116 | 1.333 (8) | C305—C307 | 1.30 (5) |
C112—C113 | 1.388 (10) | C305—O306 | 1.43 (4) |
C112—H112 | 0.9500 | C307—O318 | 1.31 (4) |
C113—C114 | 1.374 (8) | C307—C308 | 1.47 (6) |
C113—H113 | 0.9500 | C308—O320 | 1.34 (4) |
C114—C115 | 1.388 (8) | C308—C309 | 1.45 (4) |
C114—C133 | 1.473 (8) | C309—C310 | 1.42 (3) |
C115—C116 | 1.366 (9) | C309—O322 | 1.45 (2) |
C115—H115 | 0.9500 | C310—O324 | 1.12 (3) |
C116—H116 | 0.9500 | C311—C312 | 1.36 (3) |
N121—C122 | 1.312 (11) | C311—C316 | 1.41 (3) |
N121—C126 | 1.324 (10) | C312—C313 | 1.46 (4) |
N121—Zn3iii | 2.075 (5) | C312—H312 | 0.9500 |
C122—C123 | 1.377 (10) | C313—C314 | 1.42 (3) |
C122—H122 | 0.9500 | C313—H313 | 0.9500 |
C123—C124 | 1.362 (9) | C314—O326 | 1.24 (2) |
C123—H123 | 0.9500 | C314—C315 | 1.43 (3) |
C124—C125 | 1.375 (11) | C315—O328 | 1.30 (2) |
C124—C135 | 1.486 (8) | C315—C316 | 1.39 (4) |
C125—C126 | 1.383 (9) | C316—H316 | 0.9500 |
C125—H125 | 0.9500 | O318—C319 | 1.27 (3) |
C126—H126 | 0.9500 | C319—H31A | 0.9800 |
C131—N136 | 1.324 (7) | C319—H31B | 0.9800 |
C131—N132 | 1.336 (7) | C319—H31C | 0.9800 |
N132—C133 | 1.343 (7) | O320—C321 | 1.45 (3) |
C133—N134 | 1.343 (7) | C321—H32A | 0.9800 |
N134—C135 | 1.329 (8) | C321—H32B | 0.9800 |
C135—N136 | 1.338 (8) | C321—H32C | 0.9800 |
N141—C142 | 1.312 (14) | O326—C327 | 1.46 (2) |
N141—C146 | 1.313 (9) | C327—H32J | 0.9800 |
C142—C143 | 1.372 (14) | C327—H32K | 0.9800 |
C142—H142 | 0.9500 | C327—H32L | 0.9800 |
C143—C144 | 1.354 (11) | O328—C329 | 1.49 (2) |
C143—H143 | 0.9500 | C329—H32M | 0.9800 |
C144—C145 | 1.324 (11) | C329—H32N | 0.9800 |
C144—C171 | 1.483 (9) | C329—H32O | 0.9800 |
C145—C146 | 1.375 (10) | O330—C331 | 1.446 (19) |
C145—H145 | 0.9500 | C331—H33A | 0.9800 |
C146—H146 | 0.9500 | C331—H33B | 0.9800 |
N151—C156 | 1.307 (11) | C331—H33C | 0.9800 |
N151—C152 | 1.335 (9) | O322—C323 | 1.44 (2) |
C152—C153 | 1.361 (13) | C323—H32D | 0.9800 |
C152—H152 | 0.9500 | C323—H32E | 0.9800 |
C153—C154 | 1.355 (10) | C323—H32F | 0.9800 |
C153—H153 | 0.9500 | O324—C325 | 1.41 (2) |
C154—C155 | 1.361 (10) | C325—H32G | 0.9800 |
C154—C173 | 1.471 (10) | C325—H32H | 0.9800 |
C155—C156 | 1.368 (14) | C325—H32I | 0.9800 |
C155—H155 | 0.9500 | C90A—C92Av | 1.521 (18) |
C156—H156 | 0.9500 | C90A—C91A | 1.521 (19) |
N161—C166 | 1.319 (12) | C90A—H90A | 0.9900 |
N161—C162 | 1.326 (10) | C90A—H90B | 0.9900 |
N161—Zn1iv | 2.080 (5) | C91A—C92A | 1.528 (19) |
C162—C163 | 1.386 (8) | C91A—H91A | 0.9900 |
C162—H162 | 0.9500 | C91A—H91B | 0.9900 |
C163—C164 | 1.364 (10) | C92A—C90Av | 1.521 (18) |
C163—H163 | 0.9500 | C92A—H92A | 0.9900 |
C164—C165 | 1.367 (11) | C92A—H92B | 0.9900 |
C164—C175 | 1.490 (7) | C90B—C95B | 1.518 (19) |
C165—C166 | 1.381 (10) | C90B—C91B | 1.52 (2) |
C165—H165 | 0.9500 | C90B—H90C | 0.9900 |
C166—H166 | 0.9500 | C90B—H90D | 0.9900 |
C171—N172 | 1.333 (9) | C91B—C92B | 1.536 (19) |
C171—N176 | 1.336 (7) | C91B—H91C | 0.9900 |
N172—C173 | 1.336 (8) | C91B—H91D | 0.9900 |
C173—N174 | 1.337 (7) | C92B—C93B | 1.536 (19) |
N174—C175 | 1.332 (9) | C92B—H92C | 0.9900 |
C175—N176 | 1.340 (8) | C92B—H92D | 0.9900 |
C201—C202 | 1.29 (2) | C93B—C94B | 1.543 (18) |
C201—O206 | 1.42 (3) | C93B—H93A | 0.9900 |
C201—C211 | 1.48 (3) | C93B—H93B | 0.9900 |
C202—O230 | 1.27 (4) | C94B—C95B | 1.515 (19) |
C202—C203 | 1.56 (3) | C94B—H94A | 0.9900 |
C203—O217 | 1.29 (3) | C94B—H94B | 0.9900 |
C203—C204 | 1.52 (3) | C95B—H95A | 0.9900 |
C204—C205 | 1.40 (3) | C95B—H95B | 0.9900 |
C204—C210 | 1.41 (2) | C90C—C91C | 1.52 (2) |
C205—C207 | 1.32 (5) | C90C—C95C | 1.55 (2) |
C205—O206 | 1.42 (4) | C90C—H90E | 0.9900 |
C207—O218 | 1.30 (4) | C90C—H90F | 0.9900 |
C207—C208 | 1.49 (6) | C91C—C92C | 1.53 (2) |
C208—O220 | 1.33 (4) | C91C—H91E | 0.9900 |
C208—C209 | 1.43 (4) | C91C—H91F | 0.9900 |
C209—C210 | 1.43 (2) | C92C—C93C | 1.536 (19) |
C209—O222 | 1.432 (19) | C92C—H92E | 0.9900 |
C210—O224 | 1.15 (3) | C92C—H92F | 0.9900 |
C211—C212 | 1.37 (3) | C93C—C94C | 1.55 (2) |
C211—C216 | 1.40 (3) | C93C—H93C | 0.9900 |
C212—C213 | 1.43 (4) | C93C—H93D | 0.9900 |
C212—H212 | 0.9500 | C94C—C95C | 1.542 (19) |
C213—C214 | 1.40 (3) | C94C—H94C | 0.9900 |
C213—H213 | 0.9500 | C94C—H94D | 0.9900 |
C214—O226 | 1.24 (2) | C95C—H95C | 0.9900 |
C214—C215 | 1.44 (3) | C95C—H95D | 0.9900 |
C215—O228 | 1.30 (3) | C90D—C90Dvi | 1.54 (2) |
C215—C216 | 1.39 (3) | C90D—C91D | 1.54 (2) |
C216—H216 | 0.9500 | C90D—H90G | 0.9900 |
O218—C219 | 1.25 (3) | C90D—H90H | 0.9900 |
C219—H21A | 0.9800 | C91D—C92D | 1.54 (2) |
C219—H21B | 0.9800 | C91D—H91G | 0.9900 |
C219—H21C | 0.9800 | C91D—H91H | 0.9900 |
O220—C221 | 1.432 (19) | C92D—C92Dvi | 1.54 (2) |
C221—H22A | 0.9800 | C92D—H92G | 0.9900 |
C221—H22B | 0.9800 | C92D—H92H | 0.9900 |
N101—Zn1—N161i | 96.7 (2) | C215—O228—C229 | 113 (2) |
N101—Zn1—I12A | 110.8 (2) | O228—C229—H22M | 109.5 |
N161i—Zn1—I12A | 106.9 (2) | O228—C229—H22N | 109.5 |
N101—Zn1—I11B | 107.9 (3) | H22M—C229—H22N | 109.5 |
N161i—Zn1—I11B | 108.9 (2) | O228—C229—H22O | 109.5 |
N101—Zn1—I11A | 103.9 (2) | H22M—C229—H22O | 109.5 |
N161i—Zn1—I11A | 106.4 (2) | H22N—C229—H22O | 109.5 |
I12A—Zn1—I11A | 127.77 (12) | C202—O230—C231 | 105 (3) |
N101—Zn1—I12B | 105.0 (3) | O230—C231—H23A | 109.5 |
N161i—Zn1—I12B | 104.5 (2) | O230—C231—H23B | 109.5 |
I11B—Zn1—I12B | 129.12 (13) | H23A—C231—H23B | 109.5 |
N141—Zn2—N111 | 101.6 (2) | O230—C231—H23C | 109.5 |
N141—Zn2—I21B | 111.6 (4) | H23A—C231—H23C | 109.5 |
N111—Zn2—I21B | 110.1 (2) | H23B—C231—H23C | 109.5 |
N141—Zn2—I22A | 105.4 (2) | C223—O222—C209 | 102 (3) |
N111—Zn2—I22A | 108.4 (2) | O222—C223—H22D | 109.5 |
N141—Zn2—I21A | 105.4 (2) | O222—C223—H22E | 109.5 |
N111—Zn2—I21A | 104.2 (2) | H22D—C223—H22E | 109.5 |
I22A—Zn2—I21A | 128.61 (12) | O222—C223—H22F | 109.5 |
N141—Zn2—I22B | 107.5 (2) | H22D—C223—H22F | 109.5 |
N111—Zn2—I22B | 102.9 (3) | H22E—C223—H22F | 109.5 |
I21B—Zn2—I22B | 121.1 (3) | C210—O224—C225 | 138 (4) |
N151—Zn3—N121ii | 101.2 (2) | O224—C225—H22G | 109.5 |
N151—Zn3—I31B | 112.9 (4) | O224—C225—H22H | 109.5 |
N121ii—Zn3—I31B | 107.5 (2) | H22G—C225—H22H | 109.5 |
N151—Zn3—I32A | 105.67 (17) | O224—C225—H22I | 109.5 |
N121ii—Zn3—I32A | 112.57 (19) | H22G—C225—H22I | 109.5 |
N151—Zn3—I31A | 105.7 (2) | H22H—C225—H22I | 109.5 |
N121ii—Zn3—I31A | 107.06 (19) | C302—C301—O306 | 119 (3) |
I32A—Zn3—I31A | 122.32 (9) | C302—C301—C311 | 125 (2) |
N151—Zn3—I32B | 103.8 (3) | O306—C301—C311 | 114.4 (19) |
N121ii—Zn3—I32B | 104.8 (4) | C301—C302—O330 | 127 (3) |
I31B—Zn3—I32B | 124.1 (3) | C301—C302—C303 | 120 (3) |
C106—N101—C102 | 117.3 (5) | O330—C302—C303 | 105 (3) |
C106—N101—Zn1 | 119.5 (4) | O317—C303—C304 | 124 (3) |
C102—N101—Zn1 | 122.9 (4) | O317—C303—C302 | 119 (3) |
N101—C102—C103 | 122.4 (6) | C304—C303—C302 | 117 (2) |
N101—C102—H102 | 118.8 | C305—C304—C310 | 121 (3) |
C103—C102—H102 | 118.8 | C305—C304—C303 | 115 (3) |
C102—C103—C104 | 119.0 (5) | C310—C304—C303 | 117 (3) |
C102—C103—H103 | 120.5 | C307—C305—C304 | 126 (4) |
C104—C103—H103 | 120.5 | C307—C305—O306 | 113 (3) |
C105—C104—C103 | 119.0 (5) | C304—C305—O306 | 120 (3) |
C105—C104—C131 | 119.0 (5) | C301—O306—C305 | 124 (2) |
C103—C104—C131 | 122.0 (5) | C305—C307—O318 | 119 (5) |
C106—C105—C104 | 118.4 (6) | C305—C307—C308 | 116 (4) |
C106—C105—H105 | 120.8 | O318—C307—C308 | 123 (4) |
C104—C105—H105 | 120.8 | O320—C308—C309 | 116 (4) |
N101—C106—C105 | 123.7 (6) | O320—C308—C307 | 126 (4) |
N101—C106—H106 | 118.2 | C309—C308—C307 | 115 (3) |
C105—C106—H106 | 118.2 | C310—C309—O322 | 110 (6) |
C112—N111—C116 | 118.2 (6) | C310—C309—C308 | 123 (3) |
C112—N111—Zn2 | 120.7 (4) | O322—C309—C308 | 119 (5) |
C116—N111—Zn2 | 120.9 (4) | O324—C310—C309 | 120 (4) |
N111—C112—C113 | 123.4 (6) | O324—C310—C304 | 124 (5) |
N111—C112—H112 | 118.3 | C309—C310—C304 | 111 (3) |
C113—C112—H112 | 118.3 | C312—C311—C316 | 123 (3) |
C114—C113—C112 | 118.6 (6) | C312—C311—C301 | 125 (2) |
C114—C113—H113 | 120.7 | C316—C311—C301 | 112 (2) |
C112—C113—H113 | 120.7 | C311—C312—C313 | 118 (3) |
C113—C114—C115 | 117.6 (6) | C311—C312—H312 | 120.8 |
C113—C114—C133 | 122.4 (5) | C313—C312—H312 | 120.8 |
C115—C114—C133 | 120.0 (5) | C314—C313—C312 | 118 (2) |
C116—C115—C114 | 119.8 (5) | C314—C313—H313 | 121.2 |
C116—C115—H115 | 120.1 | C312—C313—H313 | 121.2 |
C114—C115—H115 | 120.1 | O326—C314—C313 | 115 (2) |
N111—C116—C115 | 122.4 (6) | O326—C314—C315 | 116.5 (18) |
N111—C116—H116 | 118.8 | C313—C314—C315 | 119 (2) |
C115—C116—H116 | 118.8 | O328—C315—C316 | 118 (2) |
C122—N121—C126 | 117.3 (6) | O328—C315—C314 | 122 (2) |
C122—N121—Zn3iii | 123.8 (5) | C316—C315—C314 | 119 (2) |
C126—N121—Zn3iii | 118.9 (5) | C315—C316—C311 | 117 (3) |
N121—C122—C123 | 123.5 (7) | C315—C316—H316 | 121.3 |
N121—C122—H122 | 118.2 | C311—C316—H316 | 121.3 |
C123—C122—H122 | 118.2 | C319—O318—C307 | 132 (4) |
C124—C123—C122 | 119.4 (8) | O318—C319—H31A | 109.5 |
C124—C123—H123 | 120.3 | O318—C319—H31B | 109.5 |
C122—C123—H123 | 120.3 | H31A—C319—H31B | 109.5 |
C123—C124—C125 | 117.7 (6) | O318—C319—H31C | 109.5 |
C123—C124—C135 | 123.0 (7) | H31A—C319—H31C | 109.5 |
C125—C124—C135 | 119.3 (6) | H31B—C319—H31C | 109.5 |
C124—C125—C126 | 119.1 (7) | C308—O320—C321 | 115 (4) |
C124—C125—H125 | 120.4 | O320—C321—H32A | 109.5 |
C126—C125—H125 | 120.4 | O320—C321—H32B | 109.5 |
N121—C126—C125 | 122.9 (8) | H32A—C321—H32B | 109.5 |
N121—C126—H126 | 118.5 | O320—C321—H32C | 109.5 |
C125—C126—H126 | 118.5 | H32A—C321—H32C | 109.5 |
N136—C131—N132 | 124.9 (5) | H32B—C321—H32C | 109.5 |
N136—C131—C104 | 117.1 (5) | C314—O326—C327 | 119.9 (19) |
N132—C131—C104 | 117.9 (5) | O326—C327—H32J | 109.5 |
C131—N132—C133 | 114.8 (5) | O326—C327—H32K | 109.5 |
N132—C133—N134 | 125.0 (5) | H32J—C327—H32K | 109.5 |
N132—C133—C114 | 116.5 (5) | O326—C327—H32L | 109.5 |
N134—C133—C114 | 118.5 (5) | H32J—C327—H32L | 109.5 |
C135—N134—C133 | 114.5 (5) | H32K—C327—H32L | 109.5 |
N134—C135—N136 | 125.3 (5) | C315—O328—C329 | 110 (2) |
N134—C135—C124 | 119.5 (5) | O328—C329—H32M | 109.5 |
N136—C135—C124 | 115.2 (5) | O328—C329—H32N | 109.5 |
C131—N136—C135 | 115.4 (5) | H32M—C329—H32N | 109.5 |
C142—N141—C146 | 116.3 (7) | O328—C329—H32O | 109.5 |
C142—N141—Zn2 | 119.0 (5) | H32M—C329—H32O | 109.5 |
C146—N141—Zn2 | 124.6 (6) | H32N—C329—H32O | 109.5 |
N141—C142—C143 | 123.5 (9) | C302—O330—C331 | 112 (3) |
N141—C142—H142 | 118.3 | O330—C331—H33A | 109.5 |
C143—C142—H142 | 118.3 | O330—C331—H33B | 109.5 |
C144—C143—C142 | 118.9 (10) | H33A—C331—H33B | 109.5 |
C144—C143—H143 | 120.5 | O330—C331—H33C | 109.5 |
C142—C143—H143 | 120.5 | H33A—C331—H33C | 109.5 |
C145—C144—C143 | 117.7 (7) | H33B—C331—H33C | 109.5 |
C145—C144—C171 | 123.0 (6) | C323—O322—C309 | 109 (3) |
C143—C144—C171 | 119.1 (8) | O322—C323—H32D | 109.5 |
C144—C145—C146 | 120.6 (7) | O322—C323—H32E | 109.5 |
C144—C145—H145 | 119.7 | H32D—C323—H32E | 109.5 |
C146—C145—H145 | 119.7 | O322—C323—H32F | 109.5 |
N141—C146—C145 | 122.5 (8) | H32D—C323—H32F | 109.5 |
N141—C146—H146 | 118.8 | H32E—C323—H32F | 109.5 |
C145—C146—H146 | 118.8 | C310—O324—C325 | 146 (5) |
C156—N151—C152 | 115.9 (7) | O324—C325—H32G | 109.5 |
C156—N151—Zn3 | 121.8 (5) | O324—C325—H32H | 109.5 |
C152—N151—Zn3 | 122.3 (6) | H32G—C325—H32H | 109.5 |
N151—C152—C153 | 123.2 (8) | O324—C325—H32I | 109.5 |
N151—C152—H152 | 118.4 | H32G—C325—H32I | 109.5 |
C153—C152—H152 | 118.4 | H32H—C325—H32I | 109.5 |
C154—C153—C152 | 120.2 (7) | C92Av—C90A—C91A | 113 (2) |
C154—C153—H153 | 119.9 | C92Av—C90A—H90A | 108.9 |
C152—C153—H153 | 119.9 | C91A—C90A—H90A | 108.9 |
C153—C154—C155 | 116.9 (8) | C92Av—C90A—H90B | 108.9 |
C153—C154—C173 | 121.6 (6) | C91A—C90A—H90B | 108.9 |
C155—C154—C173 | 121.5 (7) | H90A—C90A—H90B | 107.7 |
C154—C155—C156 | 119.8 (8) | C90A—C91A—C92A | 112 (2) |
C154—C155—H155 | 120.1 | C90A—C91A—H91A | 109.2 |
C156—C155—H155 | 120.1 | C92A—C91A—H91A | 109.2 |
N151—C156—C155 | 123.8 (7) | C90A—C91A—H91B | 109.2 |
N151—C156—H156 | 118.1 | C92A—C91A—H91B | 109.2 |
C155—C156—H156 | 118.1 | H91A—C91A—H91B | 107.9 |
C166—N161—C162 | 117.6 (6) | C90Av—C92A—C91A | 112 (2) |
C166—N161—Zn1iv | 117.9 (5) | C90Av—C92A—H92A | 109.3 |
C162—N161—Zn1iv | 123.9 (5) | C91A—C92A—H92A | 109.3 |
N161—C162—C163 | 122.4 (7) | C90Av—C92A—H92B | 109.3 |
N161—C162—H162 | 118.8 | C91A—C92A—H92B | 109.3 |
C163—C162—H162 | 118.8 | H92A—C92A—H92B | 107.9 |
C164—C163—C162 | 119.4 (7) | C95B—C90B—C91B | 114 (3) |
C164—C163—H163 | 120.3 | C95B—C90B—H90C | 108.8 |
C162—C163—H163 | 120.3 | C91B—C90B—H90C | 108.8 |
C163—C164—C165 | 118.5 (6) | C95B—C90B—H90D | 108.8 |
C163—C164—C175 | 122.3 (6) | C91B—C90B—H90D | 108.8 |
C165—C164—C175 | 119.2 (7) | H90C—C90B—H90D | 107.7 |
C164—C165—C166 | 118.6 (9) | C90B—C91B—C92B | 110 (2) |
C164—C165—H165 | 120.7 | C90B—C91B—H91C | 109.6 |
C166—C165—H165 | 120.7 | C92B—C91B—H91C | 109.6 |
N161—C166—C165 | 123.5 (8) | C90B—C91B—H91D | 109.6 |
N161—C166—H166 | 118.2 | C92B—C91B—H91D | 109.6 |
C165—C166—H166 | 118.2 | H91C—C91B—H91D | 108.2 |
N172—C171—N176 | 126.1 (6) | C91B—C92B—C93B | 111 (2) |
N172—C171—C144 | 116.8 (5) | C91B—C92B—H92C | 109.5 |
N176—C171—C144 | 117.1 (6) | C93B—C92B—H92C | 109.5 |
C171—N172—C173 | 115.1 (5) | C91B—C92B—H92D | 109.5 |
N172—C173—N174 | 124.4 (6) | C93B—C92B—H92D | 109.5 |
N172—C173—C154 | 117.9 (5) | H92C—C92B—H92D | 108.1 |
N174—C173—C154 | 117.6 (6) | C92B—C93B—C94B | 112 (2) |
C175—N174—C173 | 114.9 (5) | C92B—C93B—H93A | 109.2 |
N174—C175—N176 | 126.1 (5) | C94B—C93B—H93A | 109.2 |
N174—C175—C164 | 116.8 (6) | C92B—C93B—H93B | 109.2 |
N176—C175—C164 | 117.0 (6) | C94B—C93B—H93B | 109.2 |
C171—N176—C175 | 113.3 (6) | H93A—C93B—H93B | 107.9 |
C202—C201—O206 | 118.3 (19) | C95B—C94B—C93B | 108 (2) |
C202—C201—C211 | 129 (2) | C95B—C94B—H94A | 110.1 |
O206—C201—C211 | 112.7 (14) | C93B—C94B—H94A | 110.1 |
O230—C202—C201 | 119 (2) | C95B—C94B—H94B | 110.1 |
O230—C202—C203 | 121 (2) | C93B—C94B—H94B | 110.1 |
C201—C202—C203 | 120 (2) | H94A—C94B—H94B | 108.5 |
O217—C203—C204 | 123 (2) | C94B—C95B—C90B | 112 (2) |
O217—C203—C202 | 114 (3) | C94B—C95B—H95A | 109.1 |
C204—C203—C202 | 118.6 (17) | C90B—C95B—H95A | 109.1 |
C205—C204—C210 | 122 (2) | C94B—C95B—H95B | 109.1 |
C205—C204—C203 | 115 (2) | C90B—C95B—H95B | 109.1 |
C210—C204—C203 | 122.5 (17) | H95A—C95B—H95B | 107.8 |
C207—C205—C204 | 128 (4) | C91C—C90C—C95C | 105 (2) |
C207—C205—O206 | 113 (3) | C91C—C90C—H90E | 110.6 |
C204—C205—O206 | 119 (2) | C95C—C90C—H90E | 110.6 |
C201—O206—C205 | 126.7 (17) | C91C—C90C—H90F | 110.6 |
O218—C207—C205 | 121 (4) | C95C—C90C—H90F | 110.6 |
O218—C207—C208 | 116 (4) | H90E—C90C—H90F | 108.8 |
C205—C207—C208 | 114 (3) | C90C—C91C—C92C | 109 (2) |
O220—C208—C209 | 118 (4) | C90C—C91C—H91E | 109.8 |
O220—C208—C207 | 122 (3) | C92C—C91C—H91E | 109.8 |
C209—C208—C207 | 115 (3) | C90C—C91C—H91F | 109.8 |
C210—C209—O222 | 111 (2) | C92C—C91C—H91F | 109.8 |
C210—C209—C208 | 128 (2) | H91E—C91C—H91F | 108.3 |
O222—C209—C208 | 119 (3) | C91C—C92C—C93C | 111 (2) |
O224—C210—C204 | 127.3 (15) | C91C—C92C—H92E | 109.4 |
O224—C210—C209 | 121.6 (17) | C93C—C92C—H92E | 109.4 |
C204—C210—C209 | 110.5 (19) | C91C—C92C—H92F | 109.4 |
C212—C211—C216 | 121 (2) | C93C—C92C—H92F | 109.4 |
C212—C211—C201 | 120 (2) | H92E—C92C—H92F | 108.0 |
C216—C211—C201 | 118.9 (16) | C92C—C93C—C94C | 108 (2) |
C211—C212—C213 | 119 (2) | C92C—C93C—H93C | 110.1 |
C211—C212—H212 | 120.5 | C94C—C93C—H93C | 110.1 |
C213—C212—H212 | 120.5 | C92C—C93C—H93D | 110.1 |
C214—C213—C212 | 121.7 (19) | C94C—C93C—H93D | 110.1 |
C214—C213—H213 | 119.1 | H93C—C93C—H93D | 108.4 |
C212—C213—H213 | 119.1 | C95C—C94C—C93C | 105 (2) |
O226—C214—C213 | 126.7 (19) | C95C—C94C—H94C | 110.8 |
O226—C214—C215 | 116 (2) | C93C—C94C—H94C | 110.8 |
C213—C214—C215 | 117 (2) | C95C—C94C—H94D | 110.8 |
O228—C215—C216 | 125 (2) | C93C—C94C—H94D | 110.8 |
O228—C215—C214 | 112 (2) | H94C—C94C—H94D | 108.9 |
C216—C215—C214 | 120 (2) | C94C—C95C—C90C | 108 (2) |
C215—C216—C211 | 121 (2) | C94C—C95C—H95C | 110.1 |
C215—C216—H216 | 119.5 | C90C—C95C—H95C | 110.1 |
C211—C216—H216 | 119.5 | C94C—C95C—H95D | 110.1 |
C219—O218—C207 | 139 (4) | C90C—C95C—H95D | 110.1 |
O218—C219—H21A | 109.5 | H95C—C95C—H95D | 108.4 |
O218—C219—H21B | 109.5 | C90Dvi—C90D—C91D | 109 (3) |
H21A—C219—H21B | 109.5 | C90Dvi—C90D—H90G | 110.0 |
O218—C219—H21C | 109.5 | C91D—C90D—H90G | 110.0 |
H21A—C219—H21C | 109.5 | C90Dvi—C90D—H90H | 110.0 |
H21B—C219—H21C | 109.5 | C91D—C90D—H90H | 110.0 |
C208—O220—C221 | 117 (3) | H90G—C90D—H90H | 108.4 |
O220—C221—H22A | 109.5 | C92D—C91D—C90D | 108 (3) |
O220—C221—H22B | 109.5 | C92D—C91D—H91G | 110.1 |
H22A—C221—H22B | 109.5 | C90D—C91D—H91G | 110.1 |
O220—C221—H22C | 109.5 | C92D—C91D—H91H | 110.1 |
H22A—C221—H22C | 109.5 | C90D—C91D—H91H | 110.1 |
H22B—C221—H22C | 109.5 | H91G—C91D—H91H | 108.5 |
C214—O226—C227 | 115 (2) | C91D—C92D—C92Dvi | 105 (2) |
O226—C227—H22J | 109.5 | C91D—C92D—H92G | 110.7 |
O226—C227—H22K | 109.5 | C92Dvi—C92D—H92G | 110.7 |
H22J—C227—H22K | 109.5 | C91D—C92D—H92H | 110.7 |
O226—C227—H22L | 109.5 | C92Dvi—C92D—H92H | 110.7 |
H22J—C227—H22L | 109.5 | H92G—C92D—H92H | 108.8 |
H22K—C227—H22L | 109.5 | ||
C106—N101—C102—C103 | −0.9 (12) | C205—C207—C208—O220 | −145 (4) |
Zn1—N101—C102—C103 | −174.5 (6) | O218—C207—C208—C209 | 158 (4) |
N101—C102—C103—C104 | −2.5 (13) | C205—C207—C208—C209 | 10 (6) |
C102—C103—C104—C105 | 2.8 (12) | O220—C208—C209—C210 | 161 (4) |
C102—C103—C104—C131 | −179.5 (7) | C207—C208—C209—C210 | 4 (6) |
C103—C104—C105—C106 | 0.2 (13) | O220—C208—C209—O222 | −38 (5) |
C131—C104—C105—C106 | −177.5 (8) | C207—C208—C209—O222 | 165 (4) |
C102—N101—C106—C105 | 4.2 (14) | C205—C204—C210—O224 | −162 (4) |
Zn1—N101—C106—C105 | 178.0 (7) | C203—C204—C210—O224 | 10 (6) |
C104—C105—C106—N101 | −3.9 (15) | C205—C204—C210—C209 | 9 (5) |
C116—N111—C112—C113 | −0.8 (15) | C203—C204—C210—C209 | −179 (3) |
Zn2—N111—C112—C113 | −175.5 (7) | O222—C209—C210—O224 | −4 (5) |
N111—C112—C113—C114 | −0.2 (15) | C208—C209—C210—O224 | 158 (4) |
C112—C113—C114—C115 | 0.9 (13) | O222—C209—C210—C204 | −176 (3) |
C112—C113—C114—C133 | −179.7 (8) | C208—C209—C210—C204 | −14 (6) |
C113—C114—C115—C116 | −0.6 (13) | C202—C201—C211—C212 | 154 (3) |
C133—C114—C115—C116 | 179.9 (8) | O206—C201—C211—C212 | −24 (3) |
C112—N111—C116—C115 | 1.2 (14) | C202—C201—C211—C216 | −19 (4) |
Zn2—N111—C116—C115 | 175.8 (7) | O206—C201—C211—C216 | 164 (2) |
C114—C115—C116—N111 | −0.4 (15) | C216—C211—C212—C213 | −6 (5) |
C126—N121—C122—C123 | −1.0 (17) | C201—C211—C212—C213 | −178 (3) |
Zn3iii—N121—C122—C123 | 177.3 (9) | C211—C212—C213—C214 | 7 (5) |
N121—C122—C123—C124 | −0.8 (18) | C212—C213—C214—O226 | 176 (3) |
C122—C123—C124—C125 | 2.3 (16) | C212—C213—C214—C215 | −1 (4) |
C122—C123—C124—C135 | 179.4 (9) | O226—C214—C215—O228 | 14 (4) |
C123—C124—C125—C126 | −2.2 (16) | C213—C214—C215—O228 | −169 (3) |
C135—C124—C125—C126 | −179.4 (9) | O226—C214—C215—C216 | 177 (3) |
C122—N121—C126—C125 | 1.1 (17) | C213—C214—C215—C216 | −7 (4) |
Zn3iii—N121—C126—C125 | −177.2 (9) | O228—C215—C216—C211 | 168 (3) |
C124—C125—C126—N121 | 0.5 (18) | C214—C215—C216—C211 | 8 (4) |
C105—C104—C131—N136 | −8.5 (10) | C212—C211—C216—C215 | −2 (5) |
C103—C104—C131—N136 | 173.9 (7) | C201—C211—C216—C215 | 171 (3) |
C105—C104—C131—N132 | 173.8 (7) | C205—C207—O218—C219 | −123 (7) |
C103—C104—C131—N132 | −3.9 (10) | C208—C207—O218—C219 | 91 (8) |
N136—C131—N132—C133 | 3.1 (10) | C209—C208—O220—C221 | 90 (5) |
C104—C131—N132—C133 | −179.3 (6) | C207—C208—O220—C221 | −115 (5) |
C131—N132—C133—N134 | −3.8 (10) | C213—C214—O226—C227 | −6 (4) |
C131—N132—C133—C114 | 177.6 (6) | C215—C214—O226—C227 | 170 (3) |
C113—C114—C133—N132 | 174.9 (7) | C216—C215—O228—C229 | 33 (6) |
C115—C114—C133—N132 | −5.6 (11) | C214—C215—O228—C229 | −165 (4) |
C113—C114—C133—N134 | −3.7 (11) | C201—C202—O230—C231 | 115 (3) |
C115—C114—C133—N134 | 175.7 (7) | C203—C202—O230—C231 | −70 (3) |
N132—C133—N134—C135 | 1.1 (10) | C210—C209—O222—C223 | −117 (5) |
C114—C133—N134—C135 | 179.7 (6) | C208—C209—O222—C223 | 79 (5) |
C133—N134—C135—N136 | 2.7 (10) | C204—C210—O224—C225 | −86 (6) |
C133—N134—C135—C124 | −174.4 (6) | C209—C210—O224—C225 | 104 (6) |
C123—C124—C135—N134 | −1.7 (12) | O306—C301—C302—O330 | 157 (3) |
C125—C124—C135—N134 | 175.3 (8) | C311—C301—C302—O330 | −35 (6) |
C123—C124—C135—N136 | −179.1 (8) | O306—C301—C302—C303 | 14 (6) |
C125—C124—C135—N136 | −2.1 (11) | C311—C301—C302—C303 | −178 (3) |
N132—C131—N136—C135 | 0.2 (10) | C301—C302—C303—O317 | 176 (4) |
C104—C131—N136—C135 | −177.4 (6) | O330—C302—C303—O317 | 25 (6) |
N134—C135—N136—C131 | −3.3 (10) | C301—C302—C303—C304 | 4 (7) |
C124—C135—N136—C131 | 173.9 (6) | O330—C302—C303—C304 | −146 (4) |
C146—N141—C142—C143 | 8 (3) | O317—C303—C304—C305 | 167 (6) |
Zn2—N141—C142—C143 | −174.5 (16) | C302—C303—C304—C305 | −22 (7) |
N141—C142—C143—C144 | −6 (3) | O317—C303—C304—C310 | 16 (8) |
C142—C143—C144—C145 | 0 (2) | C302—C303—C304—C310 | −173 (4) |
C142—C143—C144—C171 | −176.3 (15) | C310—C304—C305—C307 | −17 (11) |
C143—C144—C145—C146 | 3.2 (15) | C303—C304—C305—C307 | −167 (7) |
C171—C144—C145—C146 | 178.8 (7) | C310—C304—C305—O306 | 171 (5) |
C142—N141—C146—C145 | −5.5 (15) | C303—C304—C305—O306 | 21 (9) |
Zn2—N141—C146—C145 | 177.5 (6) | C302—C301—O306—C305 | −17 (7) |
C144—C145—C146—N141 | −0.2 (13) | C311—C301—O306—C305 | 174 (4) |
C156—N151—C152—C153 | −5.6 (16) | C307—C305—O306—C301 | −175 (5) |
Zn3—N151—C152—C153 | 172.0 (9) | C304—C305—O306—C301 | −2 (9) |
N151—C152—C153—C154 | 1.5 (17) | C304—C305—C307—O318 | −179 (5) |
C152—C153—C154—C155 | 2.4 (16) | O306—C305—C307—O318 | −7 (10) |
C152—C153—C154—C173 | −179.3 (9) | C304—C305—C307—C308 | 15 (11) |
C153—C154—C155—C156 | −2.1 (19) | O306—C305—C307—C308 | −172 (5) |
C173—C154—C155—C156 | 179.7 (12) | C305—C307—C308—O320 | −179 (7) |
C152—N151—C156—C155 | 6 (2) | O318—C307—C308—O320 | 16 (11) |
Zn3—N151—C156—C155 | −171.5 (12) | C305—C307—C308—C309 | −19 (10) |
C154—C155—C156—N151 | −2 (2) | O318—C307—C308—C309 | 176 (5) |
C166—N161—C162—C163 | 0.0 (12) | O320—C308—C309—C310 | −170 (6) |
Zn1iv—N161—C162—C163 | −171.0 (5) | C307—C308—C309—C310 | 28 (9) |
N161—C162—C163—C164 | −0.3 (10) | O320—C308—C309—O322 | −24 (10) |
C162—C163—C164—C165 | 0.2 (12) | C307—C308—C309—O322 | 175 (7) |
C162—C163—C164—C175 | 179.8 (6) | O322—C309—C310—O324 | 25 (8) |
C163—C164—C165—C166 | 0.2 (18) | C308—C309—C310—O324 | 174 (6) |
C175—C164—C165—C166 | −179.4 (11) | O322—C309—C310—C304 | −178 (5) |
C162—N161—C166—C165 | 0.4 (19) | C308—C309—C310—C304 | −29 (8) |
Zn1iv—N161—C166—C165 | 171.9 (12) | C305—C304—C310—O324 | 178 (6) |
C164—C165—C166—N161 | −1 (2) | C303—C304—C310—O324 | −32 (8) |
C145—C144—C171—N172 | 160.1 (7) | C305—C304—C310—C309 | 22 (8) |
C143—C144—C171—N172 | −24.3 (14) | C303—C304—C310—C309 | 171 (5) |
C145—C144—C171—N176 | −22.6 (10) | C302—C301—C311—C312 | 19 (5) |
C143—C144—C171—N176 | 153.0 (12) | O306—C301—C311—C312 | −173 (3) |
N176—C171—N172—C173 | −1.8 (9) | C302—C301—C311—C316 | −158 (4) |
C144—C171—N172—C173 | 175.2 (5) | O306—C301—C311—C316 | 10 (4) |
C171—N172—C173—N174 | −1.1 (9) | C316—C311—C312—C313 | −14 (5) |
C171—N172—C173—C154 | −178.2 (5) | C301—C311—C312—C313 | 169 (2) |
C153—C154—C173—N172 | 179.5 (8) | C311—C312—C313—C314 | 13 (4) |
C155—C154—C173—N172 | −2.3 (12) | C312—C313—C314—O326 | −165 (2) |
C153—C154—C173—N174 | 2.2 (10) | C312—C313—C314—C315 | −19 (4) |
C155—C154—C173—N174 | −179.6 (9) | O326—C314—C315—O328 | −23 (4) |
N172—C173—N174—C175 | 2.6 (8) | C313—C314—C315—O328 | −168 (2) |
C154—C173—N174—C175 | 179.7 (5) | O326—C314—C315—C316 | 171 (3) |
C173—N174—C175—N176 | −1.4 (8) | C313—C314—C315—C316 | 26 (4) |
C173—N174—C175—C164 | −177.9 (5) | O328—C315—C316—C311 | 168 (3) |
C163—C164—C175—N174 | 170.9 (6) | C314—C315—C316—C311 | −25 (6) |
C165—C164—C175—N174 | −9.5 (11) | C312—C311—C316—C315 | 20 (6) |
C163—C164—C175—N176 | −5.9 (9) | C301—C311—C316—C315 | −163 (3) |
C165—C164—C175—N176 | 173.8 (9) | C305—C307—O318—C319 | −74 (9) |
N172—C171—N176—C175 | 2.8 (9) | C308—C307—O318—C319 | 91 (8) |
C144—C171—N176—C175 | −174.2 (5) | C309—C308—O320—C321 | 164 (5) |
N174—C175—N176—C171 | −1.0 (8) | C307—C308—O320—C321 | −37 (10) |
C164—C175—N176—C171 | 175.4 (5) | C313—C314—O326—C327 | −38 (4) |
O206—C201—C202—O230 | 167 (2) | C315—C314—O326—C327 | 175 (2) |
C211—C201—C202—O230 | −10 (4) | C316—C315—O328—C329 | 25 (5) |
O206—C201—C202—C203 | −8 (4) | C314—C315—O328—C329 | −142 (3) |
C211—C201—C202—C203 | 175 (2) | C301—C302—O330—C331 | 94 (6) |
O230—C202—C203—O217 | −4 (5) | C303—C302—O330—C331 | −119 (5) |
C201—C202—C203—O217 | 170 (3) | C310—C309—O322—C323 | 108 (12) |
O230—C202—C203—C204 | −163 (3) | C308—C309—O322—C323 | −42 (14) |
C201—C202—C203—C204 | 12 (4) | C309—C310—O324—C325 | −116 (11) |
O217—C203—C204—C205 | −169 (4) | C304—C310—O324—C325 | 89 (14) |
C202—C203—C204—C205 | −13 (4) | C92Av—C90A—C91A—C92A | 52 (4) |
O217—C203—C204—C210 | 19 (6) | C90A—C91A—C92A—C90Av | −52 (4) |
C202—C203—C204—C210 | 175 (3) | C95B—C90B—C91B—C92B | −62 (6) |
C210—C204—C205—C207 | 5 (6) | C90B—C91B—C92B—C93B | 23 (5) |
C203—C204—C205—C207 | −167 (4) | C91B—C92B—C93B—C94B | 39 (4) |
C210—C204—C205—O206 | −178 (3) | C92B—C93B—C94B—C95B | −68 (4) |
C203—C204—C205—O206 | 10 (4) | C93B—C94B—C95B—C90B | 29 (6) |
C202—C201—O206—C205 | 4 (4) | C91B—C90B—C95B—C94B | 33 (7) |
C211—C201—O206—C205 | −178 (2) | C95C—C90C—C91C—C92C | 10 (4) |
C207—C205—O206—C201 | 171 (4) | C90C—C91C—C92C—C93C | −67 (4) |
C204—C205—O206—C201 | −6 (4) | C91C—C92C—C93C—C94C | 49 (5) |
C204—C205—C207—O218 | −162 (4) | C92C—C93C—C94C—C95C | 19 (5) |
O206—C205—C207—O218 | 22 (6) | C93C—C94C—C95C—C90C | −77 (4) |
C204—C205—C207—C208 | −16 (7) | C91C—C90C—C95C—C94C | 59 (4) |
O206—C205—C207—C208 | 168 (3) | C90Dvi—C90D—C91D—C92D | 62 (5) |
O218—C207—C208—O220 | 3 (6) | C90D—C91D—C92D—C92Dvi | −68 (4) |
Symmetry codes: (i) x+1/2, −y+3/2, z+1/2; (ii) x−1/2, y−1/2, z; (iii) x+1/2, y+1/2, z; (iv) x−1/2, −y+3/2, z−1/2; (v) −x+3/2, −y+3/2, −z+1; (vi) −x+1, y, −z+1/2. |
D—H···A | D—H | H···A | D···A | D—H···A |
C102—H102···I31Avii | 0.95 | 3.24 | 3.886 (6) | 127 |
C102—H102···I31Bvii | 0.95 | 3.06 | 3.759 (9) | 131 |
C105—H105···I22Bviii | 0.95 | 3.19 | 3.706 (11) | 116 |
C112—H112···I12Aviii | 0.95 | 3.10 | 3.919 (7) | 146 |
C112—H112···I12Bviii | 0.95 | 2.98 | 3.800 (7) | 145 |
C115—H115···I32Avii | 0.95 | 3.09 | 3.886 (6) | 142 |
C115—H115···I32Bvii | 0.95 | 3.20 | 3.925 (9) | 135 |
C116—H116···I22A | 0.95 | 3.29 | 3.853 (8) | 120 |
C116—H116···I22B | 0.95 | 3.15 | 3.752 (9) | 123 |
C126—H126···I31Aiii | 0.95 | 3.02 | 3.724 (8) | 132 |
C126—H126···I31Biii | 0.95 | 2.98 | 3.619 (10) | 126 |
C145—H145···O228vi | 0.95 | 2.50 | 3.42 (2) | 162 |
C146—H146···I21A | 0.95 | 3.13 | 3.780 (9) | 127 |
C146—H146···I21B | 0.95 | 3.29 | 3.874 (13) | 121 |
C152—H152···I32A | 0.95 | 3.08 | 3.723 (9) | 126 |
C152—H152···I32B | 0.95 | 3.16 | 3.799 (13) | 126 |
C152—H152···O326ix | 0.95 | 2.66 | 3.409 (19) | 136 |
C156—H156···O217x | 0.95 | 2.44 | 3.27 (2) | 145 |
C156—H156···O317x | 0.95 | 2.29 | 3.11 (3) | 144 |
C162—H162···I11Aiv | 0.95 | 3.18 | 3.823 (7) | 126 |
C162—H162···I11Biv | 0.95 | 3.26 | 3.867 (8) | 123 |
C166—H166···I12Aiv | 0.95 | 3.15 | 3.731 (9) | 121 |
C166—H166···I12Biv | 0.95 | 3.10 | 3.766 (8) | 129 |
C216—H216···O230 | 0.95 | 2.25 | 2.76 (3) | 113 |
C221—H22B···O222 | 0.98 | 2.61 | 3.20 (2) | 118 |
C225—H22I···O217 | 0.98 | 2.43 | 3.08 (7) | 124 |
C227—H22K···O220vi | 0.98 | 2.15 | 2.96 (5) | 139 |
C231—H23C···O217 | 0.98 | 2.35 | 2.97 (5) | 120 |
C223—H22E···O220 | 0.98 | 2.13 | 2.85 (8) | 130 |
C223—H22F···O226vi | 0.98 | 2.52 | 3.35 (7) | 142 |
C319—H31A···I11Bv | 0.98 | 3.08 | 3.97 (5) | 152 |
C321—H32C···O318 | 0.98 | 2.16 | 2.77 (8) | 119 |
C325—H32H···O317 | 0.98 | 2.18 | 2.86 (6) | 125 |
C325—H32I···O317vi | 0.98 | 2.45 | 3.18 (8) | 131 |
C331—H33C···O322vi | 0.98 | 2.51 | 3.47 (8) | 168 |
C323—H32E···O330vi | 0.98 | 2.15 | 2.83 (10) | 126 |
C323—H32F···O320 | 0.98 | 2.02 | 2.73 (11) | 128 |
Symmetry codes: (iii) x+1/2, y+1/2, z; (iv) x−1/2, −y+3/2, z−1/2; (v) −x+3/2, −y+3/2, −z+1; (vi) −x+1, y, −z+1/2; (vii) x+1/2, y−1/2, z; (viii) −x+3/2, y+1/2, −z+3/2; (ix) −x+1, −y+2, −z+1; (x) −x+1, −y+1, −z+1. |
C69.69H80.80I6N14.11Zn3 | F(000) = 8046 |
Mr = 2073.61 | Dx = 1.703 Mg m−3 |
Monoclinic, C2/c | Cu Kα radiation, λ = 1.54184 Å |
a = 36.8116 (10) Å | Cell parameters from 15414 reflections |
b = 14.6974 (3) Å | θ = 4.2–75.6° |
c = 30.6993 (8) Å | µ = 19.38 mm−1 |
β = 103.070 (2)° | T = 100 K |
V = 16179.1 (7) Å3 | Block, yellow |
Z = 8 | 0.15 × 0.09 × 0.08 mm |
SuperNova, Dual, Cu at zero, AtlasS2 diffractometer | 16724 independent reflections |
Radiation source: sealed X-ray tube, SuperNova (Cu) X-ray Source | 15236 reflections with I > 2σ(I) |
Mirror monochromator | Rint = 0.031 |
Detector resolution: 5.2332 pixels mm-1 | θmax = 76.4°, θmin = 4.2° |
ω scans | h = −46→44 |
Absorption correction: gaussian CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) Numerical absorption correction based on gaussian integration over a multifaceted crystal model Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. | k = −18→7 |
Tmin = 0.184, Tmax = 0.410 | l = −37→38 |
44068 measured reflections |
Refinement on F2 | Primary atom site location: iterative |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.065 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.154 | H-atom parameters constrained |
S = 1.13 | w = 1/[σ2(Fo2) + (0.0355P)2 + 238.0536P] where P = (Fo2 + 2Fc2)/3 |
16724 reflections | (Δ/σ)max = 0.001 |
1069 parameters | Δρmax = 2.53 e Å−3 |
517 restraints | Δρmin = −1.25 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) | |
Zn1 | 0.07746 (3) | 0.62677 (6) | 0.09806 (3) | 0.0437 (2) | |
Zn2 | 0.38097 (3) | 0.59965 (6) | 0.42624 (3) | 0.0430 (2) | |
I21 | 0.35982 (2) | 0.60724 (6) | 0.49890 (2) | 0.0734 (2) | |
I22 | 0.39957 (2) | 0.73548 (4) | 0.38478 (2) | 0.06855 (18) | |
Zn3 | 0.66959 (3) | 0.35710 (6) | 0.27594 (4) | 0.0439 (2) | |
N101 | 0.11742 (18) | 0.5635 (4) | 0.1476 (2) | 0.0439 (15) | |
C102 | 0.1499 (2) | 0.5994 (5) | 0.1673 (2) | 0.0416 (16) | |
H102 | 0.1561 | 0.6584 | 0.1585 | 0.050* | |
C103 | 0.1753 (2) | 0.5535 (5) | 0.2003 (3) | 0.0449 (17) | |
H103 | 0.1982 | 0.5812 | 0.2144 | 0.054* | |
C104 | 0.1666 (2) | 0.4664 (4) | 0.2124 (2) | 0.0404 (16) | |
C105 | 0.1321 (2) | 0.4295 (5) | 0.1924 (3) | 0.056 (2) | |
H105 | 0.1252 | 0.3707 | 0.2004 | 0.067* | |
C106 | 0.1083 (3) | 0.4806 (5) | 0.1605 (3) | 0.060 (3) | |
H106 | 0.0844 | 0.4564 | 0.1471 | 0.072* | |
N111 | 0.33845 (17) | 0.5315 (4) | 0.3824 (2) | 0.0403 (13) | |
C112 | 0.3164 (2) | 0.5753 (5) | 0.3480 (3) | 0.0460 (18) | |
H112 | 0.3219 | 0.6366 | 0.3421 | 0.055* | |
C113 | 0.2861 (2) | 0.5342 (5) | 0.3211 (3) | 0.0469 (18) | |
H113 | 0.2707 | 0.5670 | 0.2972 | 0.056* | |
C114 | 0.27799 (19) | 0.4438 (5) | 0.3291 (2) | 0.0370 (14) | |
C115 | 0.3013 (2) | 0.3984 (5) | 0.3638 (3) | 0.0468 (18) | |
H115 | 0.2970 | 0.3364 | 0.3698 | 0.056* | |
C116 | 0.3313 (2) | 0.4456 (5) | 0.3902 (3) | 0.052 (2) | |
H116 | 0.3472 | 0.4149 | 0.4144 | 0.062* | |
N121 | 0.18323 (18) | −0.0054 (4) | 0.2818 (2) | 0.0434 (14) | |
C122 | 0.2142 (2) | 0.0276 (5) | 0.3080 (3) | 0.0436 (17) | |
H122 | 0.2309 | −0.0138 | 0.3262 | 0.052* | |
C123 | 0.2235 (2) | 0.1191 (5) | 0.3104 (3) | 0.0410 (15) | |
H123 | 0.2459 | 0.1399 | 0.3295 | 0.049* | |
C124 | 0.19891 (19) | 0.1796 (4) | 0.2839 (2) | 0.0358 (14) | |
C125 | 0.1666 (2) | 0.1448 (5) | 0.2568 (3) | 0.0505 (19) | |
H125 | 0.1494 | 0.1845 | 0.2383 | 0.061* | |
C126 | 0.1593 (2) | 0.0536 (5) | 0.2566 (3) | 0.052 (2) | |
H126 | 0.1368 | 0.0312 | 0.2382 | 0.062* | |
C131 | 0.1925 (2) | 0.4119 (4) | 0.2463 (3) | 0.0402 (15) | |
N132 | 0.22368 (17) | 0.4513 (4) | 0.2690 (2) | 0.0398 (13) | |
C133 | 0.2451 (2) | 0.3993 (4) | 0.3004 (2) | 0.0365 (14) | |
N134 | 0.23838 (16) | 0.3116 (4) | 0.30848 (19) | 0.0366 (12) | |
C135 | 0.2076 (2) | 0.2782 (4) | 0.2813 (2) | 0.0358 (14) | |
N136 | 0.18327 (17) | 0.3257 (4) | 0.2512 (2) | 0.0387 (13) | |
N141 | 0.42483 (17) | 0.5109 (4) | 0.4339 (2) | 0.0425 (14) | |
C142 | 0.4403 (2) | 0.4686 (5) | 0.4715 (3) | 0.0430 (16) | |
H142 | 0.4298 | 0.4775 | 0.4967 | 0.052* | |
C143 | 0.4711 (2) | 0.4118 (5) | 0.4760 (3) | 0.0432 (16) | |
H143 | 0.4808 | 0.3813 | 0.5034 | 0.052* | |
C144 | 0.48729 (19) | 0.4003 (5) | 0.4400 (2) | 0.0386 (15) | |
C145 | 0.4711 (3) | 0.4444 (8) | 0.4005 (3) | 0.066 (3) | |
H145 | 0.4811 | 0.4379 | 0.3747 | 0.080* | |
C146 | 0.4400 (3) | 0.4979 (8) | 0.3992 (3) | 0.072 (3) | |
H146 | 0.4289 | 0.5271 | 0.3718 | 0.087* | |
N151 | 0.63991 (18) | 0.3421 (4) | 0.3247 (2) | 0.0426 (13) | |
C152 | 0.6470 (3) | 0.2757 (6) | 0.3556 (3) | 0.054 (2) | |
H152 | 0.6684 | 0.2385 | 0.3570 | 0.064* | |
C153 | 0.6249 (2) | 0.2592 (5) | 0.3852 (3) | 0.0489 (18) | |
H153 | 0.6307 | 0.2110 | 0.4062 | 0.059* | |
C154 | 0.5941 (2) | 0.3134 (5) | 0.3840 (3) | 0.0434 (16) | |
C155 | 0.5876 (3) | 0.3842 (7) | 0.3541 (4) | 0.079 (4) | |
H155 | 0.5670 | 0.4238 | 0.3527 | 0.095* | |
C156 | 0.6117 (3) | 0.3967 (7) | 0.3259 (4) | 0.071 (3) | |
H156 | 0.6076 | 0.4475 | 0.3063 | 0.085* | |
N161 | 0.56742 (18) | −0.0150 (4) | 0.5546 (2) | 0.0416 (14) | |
C162 | 0.5366 (2) | 0.0360 (5) | 0.5494 (3) | 0.0449 (17) | |
H162 | 0.5181 | 0.0192 | 0.5650 | 0.054* | |
C163 | 0.5308 (2) | 0.1120 (5) | 0.5224 (3) | 0.0433 (16) | |
H163 | 0.5087 | 0.1470 | 0.5193 | 0.052* | |
C164 | 0.5580 (2) | 0.1364 (5) | 0.4998 (2) | 0.0391 (15) | |
C165 | 0.5902 (2) | 0.0843 (6) | 0.5056 (3) | 0.057 (2) | |
H165 | 0.6096 | 0.1003 | 0.4910 | 0.068* | |
C166 | 0.5935 (3) | 0.0086 (6) | 0.5330 (3) | 0.057 (2) | |
H166 | 0.6152 | −0.0280 | 0.5365 | 0.069* | |
C171 | 0.51994 (19) | 0.3414 (5) | 0.4419 (2) | 0.0392 (15) | |
N172 | 0.54095 (17) | 0.3568 (4) | 0.4130 (2) | 0.0410 (13) | |
C173 | 0.5687 (2) | 0.2970 (5) | 0.4145 (3) | 0.0416 (15) | |
N174 | 0.57510 (17) | 0.2245 (4) | 0.4415 (2) | 0.0413 (13) | |
C175 | 0.5531 (2) | 0.2169 (5) | 0.4698 (3) | 0.0412 (16) | |
N176 | 0.52541 (17) | 0.2751 (4) | 0.4727 (2) | 0.0405 (13) | |
I11A | 0.0206 (3) | 0.6590 (9) | 0.1289 (3) | 0.087 (4) | 0.20 (2) |
I12A | 0.1074 (2) | 0.7460 (7) | 0.0585 (3) | 0.039 (2) | 0.20 (2) |
I31A | 0.62079 (14) | 0.33501 (19) | 0.20039 (16) | 0.0614 (6) | 0.80 (2) |
I32A | 0.72729 (10) | 0.2586 (3) | 0.29347 (12) | 0.0505 (4) | 0.80 (2) |
I11B | 0.02058 (5) | 0.6445 (3) | 0.13063 (6) | 0.0563 (6) | 0.80 (2) |
I12B | 0.10972 (10) | 0.7411 (2) | 0.05806 (11) | 0.0658 (9) | 0.80 (2) |
I31B | 0.6291 (4) | 0.3396 (7) | 0.2089 (4) | 0.0589 (18) | 0.20 (2) |
I32B | 0.7338 (7) | 0.2686 (12) | 0.3035 (9) | 0.061 (3) | 0.20 (2) |
C301 | 0.7303 (4) | 0.5038 (12) | 0.4237 (5) | 0.106 (5) | |
C302 | 0.7221 (5) | 0.5968 (13) | 0.4296 (6) | 0.127 (6) | |
C303 | 0.7490 (5) | 0.6623 (14) | 0.4323 (6) | 0.128 (6) | |
H303 | 0.7432 | 0.7236 | 0.4377 | 0.154* | |
C304 | 0.7842 (5) | 0.6412 (12) | 0.4274 (5) | 0.107 (5) | |
H304 | 0.8023 | 0.6878 | 0.4281 | 0.128* | |
C305 | 0.7928 (3) | 0.5539 (11) | 0.4216 (4) | 0.085 (3) | |
H305 | 0.8173 | 0.5393 | 0.4189 | 0.102* | |
C306 | 0.7660 (4) | 0.4817 (11) | 0.4192 (4) | 0.087 (3) | |
N307 | 0.7037 (4) | 0.4360 (11) | 0.4203 (5) | 0.158 (8) | |
H30A | 0.7095 | 0.3794 | 0.4153 | 0.189* | |
H30B | 0.6811 | 0.4495 | 0.4231 | 0.189* | |
C308 | 0.6833 (6) | 0.621 (2) | 0.4332 (8) | 0.191 (10) | |
H308 | 0.6736 | 0.5627 | 0.4424 | 0.230* | |
C309 | 0.6609 (8) | 0.637 (4) | 0.3929 (11) | 0.37 (2) | |
H30C | 0.6657 | 0.5919 | 0.3715 | 0.559* | |
H30D | 0.6348 | 0.6329 | 0.3952 | 0.559* | |
H30E | 0.6657 | 0.6982 | 0.3827 | 0.559* | |
C310 | 0.6797 (7) | 0.6827 (18) | 0.4689 (8) | 0.199 (12) | |
H31A | 0.6974 | 0.6649 | 0.4966 | 0.299* | |
H31B | 0.6852 | 0.7450 | 0.4610 | 0.299* | |
H31C | 0.6543 | 0.6797 | 0.4734 | 0.299* | |
C311 | 0.7748 (6) | 0.3858 (12) | 0.4147 (6) | 0.123 (5) | |
H311 | 0.7521 | 0.3560 | 0.3961 | 0.148* | |
C312 | 0.7842 (9) | 0.3365 (15) | 0.4610 (9) | 0.205 (12) | |
H31D | 0.7900 | 0.2725 | 0.4567 | 0.308* | |
H31E | 0.8058 | 0.3658 | 0.4805 | 0.308* | |
H31F | 0.7627 | 0.3402 | 0.4747 | 0.308* | |
C313 | 0.8074 (6) | 0.3683 (17) | 0.3913 (9) | 0.187 (11) | |
H31G | 0.8116 | 0.3027 | 0.3897 | 0.280* | |
H31H | 0.8012 | 0.3938 | 0.3611 | 0.280* | |
H31I | 0.8301 | 0.3974 | 0.4085 | 0.280* | |
C401 | 0.6513 (8) | 1.0317 (13) | 0.3487 (9) | 0.128 (7) | 0.774 (10) |
C402 | 0.6091 (9) | 1.030 (2) | 0.3346 (12) | 0.154 (9) | 0.774 (10) |
C403 | 0.5869 (13) | 1.011 (3) | 0.3625 (15) | 0.214 (12) | 0.774 (10) |
H403 | 0.5604 | 1.0115 | 0.3552 | 0.257* | 0.774 (10) |
C404 | 0.6154 (12) | 0.986 (2) | 0.4142 (14) | 0.188 (12) | 0.774 (10) |
H404 | 0.6028 | 0.9678 | 0.4366 | 0.226* | 0.774 (10) |
C405 | 0.6542 (12) | 0.989 (2) | 0.4278 (13) | 0.172 (10) | 0.774 (10) |
H405 | 0.6662 | 0.9753 | 0.4578 | 0.206* | 0.774 (10) |
C406 | 0.6757 (10) | 1.0117 (14) | 0.3960 (10) | 0.135 (8) | 0.774 (10) |
N407 | 0.6712 (6) | 1.0490 (15) | 0.3184 (7) | 0.147 (8) | 0.774 (10) |
H40A | 0.6598 | 1.0591 | 0.2904 | 0.176* | 0.774 (10) |
H40B | 0.6957 | 1.0503 | 0.3264 | 0.176* | 0.774 (10) |
C408 | 0.7180 (11) | 1.016 (2) | 0.4067 (11) | 0.162 (10) | 0.774 (10) |
H408 | 0.7260 | 0.9927 | 0.3797 | 0.194* | 0.774 (10) |
C409 | 0.7310 (10) | 1.105 (2) | 0.4135 (9) | 0.166 (13) | 0.774 (10) |
H40C | 0.7207 | 1.1411 | 0.3869 | 0.249* | 0.774 (10) |
H40D | 0.7233 | 1.1305 | 0.4394 | 0.249* | 0.774 (10) |
H40E | 0.7583 | 1.1047 | 0.4191 | 0.249* | 0.774 (10) |
C410 | 0.7296 (14) | 0.947 (3) | 0.4420 (18) | 0.28 (2) | 0.774 (10) |
H41A | 0.7180 | 0.8886 | 0.4318 | 0.414* | 0.774 (10) |
H41B | 0.7568 | 0.9407 | 0.4487 | 0.414* | 0.774 (10) |
H41C | 0.7218 | 0.9664 | 0.4690 | 0.414* | 0.774 (10) |
C411 | 0.5945 (11) | 1.056 (3) | 0.2839 (13) | 0.190 (12) | 0.774 (10) |
H411 | 0.6130 | 1.0719 | 0.2659 | 0.228* | 0.774 (10) |
C412 | 0.5694 (15) | 0.967 (3) | 0.2706 (15) | 0.30 (2) | 0.774 (10) |
H41D | 0.5855 | 0.9146 | 0.2692 | 0.448* | 0.774 (10) |
H41E | 0.5548 | 0.9559 | 0.2930 | 0.448* | 0.774 (10) |
H41F | 0.5526 | 0.9763 | 0.2412 | 0.448* | 0.774 (10) |
C413 | 0.5622 (10) | 1.117 (3) | 0.2827 (11) | 0.24 (2) | 0.774 (10) |
H41G | 0.5517 | 1.1358 | 0.2518 | 0.360* | 0.774 (10) |
H41H | 0.5431 | 1.0849 | 0.2944 | 0.360* | 0.774 (10) |
H41I | 0.5705 | 1.1709 | 0.3011 | 0.360* | 0.774 (10) |
C601 | 0.5213 (10) | 0.547 (2) | 0.227 (2) | 0.140 (15) | 0.339 (10) |
C602 | 0.4985 (10) | 0.481 (2) | 0.2433 (18) | 0.121 (13) | 0.339 (10) |
C603 | 0.4690 (14) | 0.506 (3) | 0.261 (2) | 0.166 (19) | 0.339 (10) |
H603 | 0.4582 | 0.4636 | 0.2780 | 0.199* | 0.339 (10) |
C604 | 0.4554 (13) | 0.593 (3) | 0.255 (3) | 0.176 (19) | 0.339 (10) |
H604 | 0.4312 | 0.6079 | 0.2592 | 0.211* | 0.339 (10) |
C605 | 0.4780 (13) | 0.656 (3) | 0.243 (3) | 0.17 (2) | 0.339 (10) |
H605 | 0.4695 | 0.7172 | 0.2414 | 0.210* | 0.339 (10) |
C606 | 0.5137 (12) | 0.638 (2) | 0.233 (2) | 0.172 (17) | 0.339 (10) |
N607 | 0.5575 (7) | 0.5268 (16) | 0.2263 (9) | 0.078 (9) | 0.339 (10) |
H60A | 0.5742 | 0.5706 | 0.2293 | 0.094* | 0.339 (10) |
H60B | 0.5640 | 0.4702 | 0.2227 | 0.094* | 0.339 (10) |
C608 | 0.5158 (9) | 0.389 (2) | 0.2557 (10) | 0.088 (10) | 0.339 (10) |
H608 | 0.5421 | 0.4027 | 0.2713 | 0.106* | 0.339 (10) |
C609 | 0.5189 (17) | 0.345 (4) | 0.2185 (17) | 0.12 (2) | 0.339 (10) |
H60C | 0.5288 | 0.3866 | 0.1991 | 0.185* | 0.339 (10) |
H60D | 0.5359 | 0.2932 | 0.2265 | 0.185* | 0.339 (10) |
H60E | 0.4943 | 0.3230 | 0.2027 | 0.185* | 0.339 (10) |
C610 | 0.5014 (11) | 0.336 (3) | 0.2880 (15) | 0.084 (14) | 0.339 (10) |
H61A | 0.5003 | 0.3748 | 0.3137 | 0.126* | 0.339 (10) |
H61B | 0.4763 | 0.3142 | 0.2742 | 0.126* | 0.339 (10) |
H61C | 0.5179 | 0.2844 | 0.2980 | 0.126* | 0.339 (10) |
C611 | 0.5416 (13) | 0.705 (3) | 0.228 (2) | 0.20 (2) | 0.339 (10) |
H611 | 0.5524 | 0.6829 | 0.2027 | 0.238* | 0.339 (10) |
C612 | 0.5751 (13) | 0.718 (5) | 0.269 (2) | 0.21 (3) | 0.339 (10) |
H61D | 0.5922 | 0.7644 | 0.2619 | 0.322* | 0.339 (10) |
H61E | 0.5657 | 0.7382 | 0.2948 | 0.322* | 0.339 (10) |
H61F | 0.5884 | 0.6605 | 0.2758 | 0.322* | 0.339 (10) |
C613 | 0.527 (2) | 0.804 (3) | 0.215 (3) | 0.26 (4) | 0.339 (10) |
H61G | 0.5480 | 0.8426 | 0.2118 | 0.383* | 0.339 (10) |
H61H | 0.5087 | 0.8020 | 0.1861 | 0.383* | 0.339 (10) |
H61I | 0.5155 | 0.8283 | 0.2379 | 0.383* | 0.339 (10) |
C90A | 0.5439 (13) | 0.815 (3) | 0.4207 (14) | 0.345 (17) | |
H90A | 0.5519 | 0.8784 | 0.4275 | 0.414* | |
H90B | 0.5343 | 0.7907 | 0.4461 | 0.414* | |
C91A | 0.5127 (12) | 0.811 (3) | 0.3773 (18) | 0.41 (2) | |
H91A | 0.5169 | 0.8588 | 0.3561 | 0.495* | |
H91B | 0.4880 | 0.8221 | 0.3843 | 0.495* | |
C92A | 0.5137 (14) | 0.715 (4) | 0.3563 (13) | 0.47 (2) | |
H92A | 0.4889 | 0.7000 | 0.3375 | 0.564* | |
H92B | 0.5321 | 0.7144 | 0.3372 | 0.564* | |
C93A | 0.5248 (14) | 0.645 (3) | 0.3946 (18) | 0.41 (2) | |
H93A | 0.5099 | 0.6549 | 0.4173 | 0.490* | |
H93B | 0.5199 | 0.5826 | 0.3826 | 0.490* | |
C94A | 0.5659 (13) | 0.656 (3) | 0.4157 (17) | 0.381 (19) | |
H94A | 0.5808 | 0.6191 | 0.3992 | 0.457* | |
H94B | 0.5711 | 0.6341 | 0.4470 | 0.457* | |
C95A | 0.5771 (8) | 0.758 (3) | 0.4148 (16) | 0.372 (19) | |
H95A | 0.5992 | 0.7704 | 0.4392 | 0.446* | |
H95B | 0.5835 | 0.7723 | 0.3860 | 0.446* | |
C90D | 0.7192 (18) | 0.923 (5) | 0.460 (3) | 0.16 (2) | 0.226 (10) |
H90C | 0.7217 | 0.8566 | 0.4558 | 0.189* | 0.226 (10) |
H90D | 0.7163 | 0.9340 | 0.4907 | 0.189* | 0.226 (10) |
C91D | 0.6850 (16) | 0.960 (5) | 0.426 (3) | 0.15 (2) | 0.226 (10) |
H91C | 0.6624 | 0.9251 | 0.4276 | 0.183* | 0.226 (10) |
H91D | 0.6889 | 0.9539 | 0.3949 | 0.183* | 0.226 (10) |
C92D | 0.6807 (16) | 1.061 (5) | 0.437 (3) | 0.17 (2) | 0.226 (10) |
H92C | 0.6582 | 1.0864 | 0.4171 | 0.203* | 0.226 (10) |
H92D | 0.6774 | 1.0658 | 0.4684 | 0.203* | 0.226 (10) |
C93D | 0.715 (2) | 1.116 (5) | 0.433 (3) | 0.17 (2) | 0.226 (10) |
H93C | 0.7124 | 1.1795 | 0.4419 | 0.201* | 0.226 (10) |
H93D | 0.7169 | 1.1161 | 0.4011 | 0.201* | 0.226 (10) |
C94D | 0.7508 (18) | 1.075 (5) | 0.462 (3) | 0.17 (2) | 0.226 (10) |
H94C | 0.7507 | 1.0832 | 0.4937 | 0.206* | 0.226 (10) |
H94D | 0.7727 | 1.1076 | 0.4559 | 0.206* | 0.226 (10) |
C95D | 0.7540 (14) | 0.973 (5) | 0.452 (3) | 0.15 (2) | 0.226 (10) |
H95C | 0.7768 | 0.9478 | 0.4717 | 0.175* | 0.226 (10) |
H95D | 0.7560 | 0.9649 | 0.4205 | 0.175* | 0.226 (10) |
C90C | 0.507 (2) | 0.317 (4) | 0.2408 (19) | 0.11 (2) | 0.161 (10) |
H90E | 0.4856 | 0.2997 | 0.2162 | 0.127* | 0.161 (10) |
H90F | 0.5263 | 0.2692 | 0.2433 | 0.127* | 0.161 (10) |
C91C | 0.494 (3) | 0.324 (5) | 0.285 (2) | 0.12 (2) | 0.161 (10) |
H91E | 0.5152 | 0.3442 | 0.3093 | 0.141* | 0.161 (10) |
H91F | 0.4852 | 0.2647 | 0.2932 | 0.141* | 0.161 (10) |
C92C | 0.4622 (18) | 0.395 (5) | 0.279 (2) | 0.12 (2) | 0.161 (10) |
H92E | 0.4420 | 0.3777 | 0.2528 | 0.141* | 0.161 (10) |
H92F | 0.4519 | 0.3973 | 0.3056 | 0.141* | 0.161 (10) |
C93C | 0.478 (2) | 0.489 (4) | 0.270 (2) | 0.12 (2) | 0.161 (10) |
H93E | 0.4987 | 0.5057 | 0.2957 | 0.143* | 0.161 (10) |
H93F | 0.4583 | 0.5358 | 0.2672 | 0.143* | 0.161 (10) |
C94C | 0.492 (2) | 0.483 (5) | 0.227 (2) | 0.12 (2) | 0.161 (10) |
H94E | 0.4713 | 0.4682 | 0.2015 | 0.141* | 0.161 (10) |
H94F | 0.5026 | 0.5428 | 0.2208 | 0.141* | 0.161 (10) |
C95C | 0.5227 (19) | 0.410 (5) | 0.231 (2) | 0.11 (2) | 0.161 (10) |
H95E | 0.5444 | 0.4262 | 0.2552 | 0.129* | 0.161 (10) |
H95F | 0.5313 | 0.4067 | 0.2025 | 0.129* | 0.161 (10) |
U11 | U22 | U33 | U12 | U13 | U23 | |
Zn1 | 0.0563 (6) | 0.0288 (4) | 0.0361 (5) | 0.0109 (4) | −0.0105 (4) | −0.0032 (4) |
Zn2 | 0.0449 (5) | 0.0341 (5) | 0.0435 (5) | 0.0005 (4) | −0.0036 (4) | −0.0049 (4) |
I21 | 0.0743 (4) | 0.0927 (5) | 0.0540 (3) | −0.0154 (3) | 0.0162 (3) | −0.0258 (3) |
I22 | 0.0816 (4) | 0.0410 (3) | 0.0746 (4) | −0.0113 (3) | −0.0001 (3) | 0.0094 (3) |
Zn3 | 0.0560 (6) | 0.0259 (4) | 0.0523 (6) | 0.0005 (4) | 0.0175 (5) | 0.0059 (4) |
N101 | 0.055 (4) | 0.027 (3) | 0.036 (3) | 0.007 (2) | −0.019 (3) | −0.002 (2) |
C102 | 0.051 (4) | 0.027 (3) | 0.039 (4) | 0.004 (3) | −0.008 (3) | 0.001 (3) |
C103 | 0.053 (4) | 0.026 (3) | 0.048 (4) | −0.001 (3) | −0.005 (3) | 0.002 (3) |
C104 | 0.049 (4) | 0.023 (3) | 0.039 (4) | 0.006 (3) | −0.011 (3) | 0.000 (3) |
C105 | 0.059 (5) | 0.023 (3) | 0.067 (5) | −0.003 (3) | −0.028 (4) | 0.011 (3) |
C106 | 0.062 (5) | 0.030 (4) | 0.065 (5) | 0.002 (3) | −0.034 (4) | 0.003 (3) |
N111 | 0.042 (3) | 0.033 (3) | 0.040 (3) | 0.003 (2) | −0.005 (2) | −0.002 (2) |
C112 | 0.053 (4) | 0.026 (3) | 0.049 (4) | 0.001 (3) | −0.010 (3) | 0.000 (3) |
C113 | 0.052 (4) | 0.030 (3) | 0.049 (4) | 0.006 (3) | −0.009 (3) | 0.001 (3) |
C114 | 0.039 (3) | 0.030 (3) | 0.037 (3) | 0.005 (3) | −0.001 (3) | −0.004 (3) |
C115 | 0.051 (4) | 0.030 (3) | 0.049 (4) | 0.000 (3) | −0.012 (3) | 0.003 (3) |
C116 | 0.056 (5) | 0.031 (3) | 0.053 (4) | 0.006 (3) | −0.020 (4) | 0.007 (3) |
N121 | 0.052 (4) | 0.028 (3) | 0.051 (4) | 0.005 (2) | 0.014 (3) | 0.010 (3) |
C122 | 0.052 (4) | 0.027 (3) | 0.046 (4) | 0.009 (3) | −0.002 (3) | 0.008 (3) |
C123 | 0.042 (4) | 0.032 (3) | 0.044 (4) | 0.003 (3) | −0.003 (3) | 0.003 (3) |
C124 | 0.039 (3) | 0.026 (3) | 0.040 (3) | 0.005 (3) | 0.006 (3) | 0.001 (3) |
C125 | 0.049 (4) | 0.034 (4) | 0.059 (5) | −0.001 (3) | −0.008 (4) | 0.012 (3) |
C126 | 0.054 (5) | 0.030 (4) | 0.064 (5) | −0.001 (3) | −0.005 (4) | 0.008 (3) |
C131 | 0.046 (4) | 0.024 (3) | 0.044 (4) | 0.008 (3) | −0.002 (3) | 0.001 (3) |
N132 | 0.043 (3) | 0.027 (3) | 0.041 (3) | 0.004 (2) | −0.007 (2) | −0.001 (2) |
C133 | 0.041 (4) | 0.028 (3) | 0.035 (3) | 0.004 (3) | −0.001 (3) | 0.000 (3) |
N134 | 0.040 (3) | 0.030 (3) | 0.037 (3) | 0.008 (2) | 0.002 (2) | 0.005 (2) |
C135 | 0.042 (4) | 0.023 (3) | 0.041 (4) | 0.004 (3) | 0.007 (3) | 0.002 (3) |
N136 | 0.042 (3) | 0.022 (2) | 0.046 (3) | 0.005 (2) | −0.002 (3) | 0.002 (2) |
N141 | 0.042 (3) | 0.042 (3) | 0.038 (3) | 0.004 (3) | −0.004 (2) | −0.001 (3) |
C142 | 0.046 (4) | 0.036 (4) | 0.043 (4) | −0.001 (3) | 0.000 (3) | 0.006 (3) |
C143 | 0.039 (4) | 0.037 (4) | 0.049 (4) | −0.004 (3) | 0.000 (3) | 0.011 (3) |
C144 | 0.037 (3) | 0.033 (3) | 0.041 (4) | 0.002 (3) | −0.002 (3) | 0.004 (3) |
C145 | 0.076 (6) | 0.085 (7) | 0.038 (4) | 0.037 (5) | 0.012 (4) | 0.016 (4) |
C146 | 0.079 (7) | 0.094 (8) | 0.040 (4) | 0.047 (6) | 0.004 (4) | 0.014 (5) |
N151 | 0.045 (3) | 0.034 (3) | 0.051 (4) | 0.003 (2) | 0.013 (3) | 0.009 (3) |
C152 | 0.064 (5) | 0.042 (4) | 0.059 (5) | 0.016 (4) | 0.022 (4) | 0.017 (4) |
C153 | 0.059 (5) | 0.040 (4) | 0.048 (4) | 0.008 (3) | 0.014 (4) | 0.010 (3) |
C154 | 0.050 (4) | 0.031 (3) | 0.047 (4) | 0.001 (3) | 0.007 (3) | 0.007 (3) |
C155 | 0.085 (7) | 0.067 (6) | 0.099 (8) | 0.041 (6) | 0.050 (6) | 0.053 (6) |
C156 | 0.082 (7) | 0.059 (6) | 0.082 (7) | 0.021 (5) | 0.037 (6) | 0.036 (5) |
N161 | 0.047 (3) | 0.036 (3) | 0.034 (3) | −0.006 (3) | −0.007 (2) | 0.006 (2) |
C162 | 0.042 (4) | 0.039 (4) | 0.048 (4) | −0.006 (3) | −0.003 (3) | 0.010 (3) |
C163 | 0.044 (4) | 0.037 (4) | 0.043 (4) | −0.001 (3) | −0.001 (3) | 0.007 (3) |
C164 | 0.038 (3) | 0.034 (3) | 0.040 (4) | −0.004 (3) | −0.002 (3) | 0.007 (3) |
C165 | 0.047 (4) | 0.053 (5) | 0.069 (6) | 0.007 (4) | 0.011 (4) | 0.030 (4) |
C166 | 0.057 (5) | 0.050 (5) | 0.063 (5) | 0.009 (4) | 0.009 (4) | 0.022 (4) |
C171 | 0.034 (3) | 0.034 (3) | 0.043 (4) | 0.001 (3) | −0.005 (3) | 0.001 (3) |
N172 | 0.040 (3) | 0.034 (3) | 0.046 (3) | 0.005 (2) | 0.002 (3) | 0.006 (2) |
C173 | 0.044 (4) | 0.032 (3) | 0.044 (4) | 0.001 (3) | 0.001 (3) | 0.006 (3) |
N174 | 0.037 (3) | 0.036 (3) | 0.048 (3) | 0.000 (2) | 0.003 (3) | 0.008 (3) |
C175 | 0.037 (3) | 0.035 (3) | 0.044 (4) | −0.001 (3) | −0.008 (3) | 0.009 (3) |
N176 | 0.042 (3) | 0.033 (3) | 0.042 (3) | −0.001 (2) | 0.001 (3) | 0.004 (2) |
I11A | 0.123 (8) | 0.028 (3) | 0.078 (5) | 0.025 (2) | −0.044 (7) | −0.0045 (18) |
I12A | 0.032 (3) | 0.034 (3) | 0.048 (4) | 0.009 (2) | 0.004 (2) | 0.012 (2) |
I31A | 0.0789 (12) | 0.0441 (7) | 0.0483 (10) | 0.0021 (6) | −0.0125 (10) | −0.0138 (5) |
I32A | 0.0585 (7) | 0.0326 (7) | 0.0630 (9) | 0.0090 (5) | 0.0196 (7) | 0.0113 (6) |
I11B | 0.0676 (9) | 0.0532 (9) | 0.0480 (7) | 0.0279 (5) | 0.0131 (8) | 0.0002 (5) |
I12B | 0.0880 (19) | 0.0345 (9) | 0.0607 (13) | −0.0028 (9) | −0.0129 (11) | 0.0028 (7) |
I31B | 0.075 (4) | 0.066 (3) | 0.029 (3) | −0.029 (3) | −0.003 (3) | −0.0231 (18) |
I32B | 0.075 (6) | 0.038 (4) | 0.087 (8) | 0.020 (4) | 0.052 (6) | 0.024 (4) |
C301 | 0.088 (8) | 0.161 (13) | 0.082 (8) | −0.056 (9) | 0.046 (7) | −0.047 (9) |
C302 | 0.105 (10) | 0.165 (14) | 0.117 (11) | −0.038 (10) | 0.041 (9) | −0.087 (10) |
C303 | 0.101 (11) | 0.140 (14) | 0.134 (13) | −0.030 (10) | 0.006 (10) | −0.044 (11) |
C304 | 0.103 (10) | 0.120 (12) | 0.092 (9) | −0.029 (9) | 0.012 (8) | 0.008 (9) |
C305 | 0.060 (6) | 0.119 (10) | 0.072 (7) | −0.009 (6) | 0.010 (5) | 0.004 (7) |
C306 | 0.078 (7) | 0.117 (10) | 0.069 (7) | −0.015 (7) | 0.022 (6) | −0.008 (7) |
N307 | 0.131 (11) | 0.212 (16) | 0.161 (13) | −0.110 (11) | 0.098 (10) | −0.121 (12) |
C308 | 0.122 (15) | 0.29 (2) | 0.156 (17) | 0.011 (17) | 0.029 (13) | −0.130 (18) |
C309 | 0.17 (3) | 0.71 (6) | 0.25 (4) | 0.14 (4) | 0.08 (3) | −0.09 (5) |
C310 | 0.21 (2) | 0.22 (3) | 0.19 (2) | −0.01 (2) | 0.09 (2) | −0.11 (2) |
C311 | 0.146 (14) | 0.105 (11) | 0.115 (12) | 0.006 (11) | 0.024 (11) | −0.002 (10) |
C312 | 0.31 (3) | 0.102 (15) | 0.20 (3) | 0.015 (19) | 0.05 (3) | 0.001 (17) |
C313 | 0.114 (15) | 0.22 (3) | 0.22 (3) | 0.034 (16) | 0.044 (16) | −0.09 (2) |
C401 | 0.20 (2) | 0.063 (9) | 0.158 (17) | 0.006 (12) | 0.116 (16) | −0.009 (11) |
C402 | 0.174 (19) | 0.138 (17) | 0.190 (19) | −0.021 (15) | 0.124 (17) | −0.041 (16) |
C403 | 0.26 (3) | 0.18 (2) | 0.24 (3) | −0.04 (2) | 0.14 (2) | −0.03 (2) |
C404 | 0.24 (3) | 0.15 (2) | 0.22 (2) | −0.06 (2) | 0.15 (2) | −0.03 (2) |
C405 | 0.24 (3) | 0.117 (17) | 0.20 (2) | −0.033 (19) | 0.13 (2) | −0.040 (16) |
C406 | 0.22 (2) | 0.073 (10) | 0.150 (16) | 0.005 (13) | 0.115 (16) | −0.006 (11) |
N407 | 0.18 (2) | 0.162 (19) | 0.114 (14) | 0.002 (16) | 0.078 (14) | −0.041 (13) |
C408 | 0.25 (3) | 0.114 (17) | 0.16 (2) | 0.03 (2) | 0.13 (2) | 0.004 (16) |
C409 | 0.23 (3) | 0.18 (3) | 0.106 (18) | 0.02 (3) | 0.08 (2) | 0.038 (19) |
C410 | 0.32 (5) | 0.22 (4) | 0.26 (5) | 0.09 (4) | 0.02 (4) | 0.12 (4) |
C411 | 0.20 (3) | 0.23 (3) | 0.16 (2) | 0.01 (2) | 0.08 (2) | −0.03 (2) |
C412 | 0.47 (6) | 0.23 (4) | 0.22 (4) | −0.07 (5) | 0.12 (4) | −0.07 (4) |
C413 | 0.23 (4) | 0.30 (4) | 0.14 (3) | 0.14 (3) | −0.06 (2) | −0.04 (3) |
C601 | 0.12 (3) | 0.15 (3) | 0.16 (3) | −0.06 (3) | 0.04 (2) | −0.02 (3) |
C602 | 0.09 (2) | 0.14 (2) | 0.12 (3) | −0.08 (2) | 0.01 (2) | −0.02 (2) |
C603 | 0.12 (3) | 0.18 (3) | 0.19 (4) | −0.06 (3) | 0.01 (3) | 0.01 (3) |
C604 | 0.14 (3) | 0.17 (4) | 0.23 (4) | −0.05 (3) | 0.05 (3) | 0.02 (4) |
C605 | 0.12 (3) | 0.18 (3) | 0.22 (4) | −0.02 (3) | 0.04 (3) | 0.04 (3) |
C606 | 0.13 (3) | 0.19 (3) | 0.20 (4) | −0.05 (3) | 0.05 (3) | 0.05 (3) |
N607 | 0.10 (2) | 0.062 (15) | 0.085 (18) | −0.048 (14) | 0.052 (16) | −0.017 (13) |
C608 | 0.075 (18) | 0.12 (2) | 0.057 (18) | −0.040 (19) | −0.004 (15) | 0.016 (18) |
C609 | 0.12 (4) | 0.15 (5) | 0.12 (4) | 0.07 (4) | 0.06 (4) | 0.03 (4) |
C610 | 0.049 (18) | 0.15 (4) | 0.06 (2) | −0.02 (2) | 0.025 (18) | 0.02 (2) |
C611 | 0.16 (4) | 0.23 (4) | 0.22 (4) | −0.02 (4) | 0.07 (3) | 0.07 (4) |
C612 | 0.11 (4) | 0.32 (7) | 0.24 (7) | −0.02 (5) | 0.10 (4) | 0.06 (6) |
C613 | 0.28 (7) | 0.17 (6) | 0.30 (7) | −0.05 (6) | 0.03 (6) | 0.10 (6) |
C90A | 0.33 (3) | 0.45 (4) | 0.31 (3) | 0.13 (3) | 0.18 (3) | −0.03 (3) |
C91A | 0.40 (4) | 0.47 (4) | 0.38 (4) | 0.05 (4) | 0.13 (3) | −0.06 (3) |
C92A | 0.48 (4) | 0.48 (4) | 0.42 (4) | −0.02 (4) | 0.04 (3) | 0.01 (4) |
C93A | 0.43 (4) | 0.41 (4) | 0.35 (4) | −0.06 (4) | 0.02 (3) | 0.12 (3) |
C94A | 0.40 (4) | 0.40 (4) | 0.35 (3) | 0.03 (3) | 0.09 (3) | 0.13 (3) |
C95A | 0.37 (3) | 0.40 (4) | 0.34 (3) | 0.12 (3) | 0.08 (3) | 0.05 (3) |
C90D | 0.12 (3) | 0.19 (4) | 0.13 (4) | 0.02 (3) | −0.05 (3) | 0.01 (4) |
C91D | 0.10 (3) | 0.19 (4) | 0.15 (4) | 0.03 (3) | −0.03 (3) | 0.02 (4) |
C92D | 0.13 (3) | 0.20 (4) | 0.17 (4) | 0.03 (4) | 0.01 (3) | 0.02 (4) |
C93D | 0.13 (4) | 0.20 (4) | 0.16 (4) | 0.01 (4) | 0.01 (3) | 0.02 (4) |
C94D | 0.15 (4) | 0.20 (4) | 0.15 (4) | 0.01 (4) | 0.00 (3) | 0.02 (4) |
C95D | 0.12 (3) | 0.18 (4) | 0.11 (3) | 0.02 (3) | −0.02 (3) | 0.01 (4) |
C90C | 0.10 (3) | 0.19 (4) | 0.03 (3) | 0.00 (3) | 0.03 (3) | 0.05 (3) |
C91C | 0.09 (4) | 0.19 (4) | 0.07 (3) | −0.02 (4) | 0.00 (3) | 0.04 (3) |
C92C | 0.10 (4) | 0.18 (4) | 0.06 (3) | −0.02 (3) | −0.01 (3) | 0.05 (3) |
C93C | 0.10 (4) | 0.19 (4) | 0.06 (3) | −0.04 (3) | −0.01 (3) | 0.07 (3) |
C94C | 0.09 (3) | 0.19 (4) | 0.07 (3) | −0.04 (3) | 0.00 (3) | 0.05 (3) |
C95C | 0.10 (3) | 0.18 (4) | 0.05 (3) | −0.02 (3) | 0.02 (3) | 0.05 (3) |
Zn1—N101 | 2.081 (5) | C312—H31E | 0.9800 |
Zn1—N161i | 2.097 (6) | C312—H31F | 0.9800 |
Zn1—I12A | 2.522 (8) | C313—H31G | 0.9800 |
Zn1—I11B | 2.5295 (18) | C313—H31H | 0.9800 |
Zn1—I12B | 2.530 (3) | C313—H31I | 0.9800 |
Zn1—I11A | 2.530 (10) | C401—N407 | 1.33 (3) |
Zn2—N141 | 2.047 (6) | C401—C402 | 1.52 (4) |
Zn2—N111 | 2.076 (6) | C401—C406 | 1.55 (4) |
Zn2—I21 | 2.5260 (13) | C402—C403 | 1.34 (4) |
Zn2—I22 | 2.5433 (12) | C402—C411 | 1.57 (5) |
Zn3—N151 | 2.054 (6) | C403—C404 | 1.73 (5) |
Zn3—N121ii | 2.081 (6) | C403—H403 | 0.9500 |
Zn3—I31B | 2.265 (15) | C404—C405 | 1.39 (5) |
Zn3—I32A | 2.526 (4) | C404—H404 | 0.9500 |
Zn3—I31A | 2.613 (6) | C405—C406 | 1.43 (3) |
Zn3—I32B | 2.66 (2) | C405—H405 | 0.9500 |
N101—C102 | 1.321 (10) | C406—C408 | 1.52 (4) |
N101—C106 | 1.347 (11) | N407—H40A | 0.8800 |
C102—C103 | 1.388 (10) | N407—H40B | 0.8800 |
C102—H102 | 0.9500 | C408—C409 | 1.39 (4) |
C103—C104 | 1.391 (10) | C408—C410 | 1.47 (4) |
C103—H103 | 0.9500 | C408—H408 | 1.0000 |
C104—C105 | 1.389 (10) | C409—H40C | 0.9800 |
C104—C131 | 1.478 (9) | C409—H40D | 0.9800 |
C105—C106 | 1.380 (10) | C409—H40E | 0.9800 |
C105—H105 | 0.9500 | C410—H41A | 0.9800 |
C106—H106 | 0.9500 | C410—H41B | 0.9800 |
N111—C116 | 1.323 (10) | C410—H41C | 0.9800 |
N111—C112 | 1.343 (9) | C411—C413 | 1.49 (4) |
C112—C113 | 1.369 (10) | C411—C412 | 1.59 (5) |
C112—H112 | 0.9500 | C411—H411 | 1.0000 |
C113—C114 | 1.396 (10) | C412—H41D | 0.9800 |
C113—H113 | 0.9500 | C412—H41E | 0.9800 |
C114—C115 | 1.381 (10) | C412—H41F | 0.9800 |
C114—C133 | 1.479 (9) | C413—H41G | 0.9800 |
C115—C116 | 1.396 (10) | C413—H41H | 0.9800 |
C115—H115 | 0.9500 | C413—H41I | 0.9800 |
C116—H116 | 0.9500 | C601—N607 | 1.37 (2) |
N121—C122 | 1.330 (10) | C601—C606 | 1.39 (3) |
N121—C126 | 1.347 (10) | C601—C602 | 1.44 (3) |
N121—Zn3iii | 2.081 (6) | C602—C603 | 1.38 (3) |
C122—C123 | 1.385 (10) | C602—C608 | 1.50 (3) |
C122—H122 | 0.9500 | C603—C604 | 1.37 (3) |
C123—C124 | 1.392 (9) | C603—H603 | 0.9500 |
C123—H123 | 0.9500 | C604—C605 | 1.35 (3) |
C124—C125 | 1.387 (10) | C604—H604 | 0.9500 |
C124—C135 | 1.489 (9) | C605—C606 | 1.44 (2) |
C125—C126 | 1.366 (11) | C605—H605 | 0.9500 |
C125—H125 | 0.9500 | C606—C611 | 1.46 (3) |
C126—H126 | 0.9500 | N607—H60A | 0.8800 |
C131—N136 | 1.330 (9) | N607—H60B | 0.8800 |
C131—N132 | 1.332 (9) | C608—C609 | 1.34 (4) |
N132—C133 | 1.337 (9) | C608—C610 | 1.45 (3) |
C133—N134 | 1.346 (9) | C608—H608 | 1.0000 |
N134—C135 | 1.341 (9) | C609—H60C | 0.9800 |
C135—N136 | 1.329 (9) | C609—H60D | 0.9800 |
N141—C142 | 1.321 (9) | C609—H60E | 0.9800 |
N141—C146 | 1.324 (12) | C610—H61A | 0.9800 |
C142—C143 | 1.389 (11) | C610—H61B | 0.9800 |
C142—H142 | 0.9500 | C610—H61C | 0.9800 |
C143—C144 | 1.379 (11) | C611—C613 | 1.56 (3) |
C143—H143 | 0.9500 | C611—C612 | 1.57 (3) |
C144—C145 | 1.388 (11) | C611—H611 | 1.0000 |
C144—C171 | 1.472 (10) | C612—H61D | 0.9800 |
C145—C146 | 1.380 (13) | C612—H61E | 0.9800 |
C145—H145 | 0.9500 | C612—H61F | 0.9800 |
C146—H146 | 0.9500 | C613—H61G | 0.9800 |
N151—C156 | 1.321 (12) | C613—H61H | 0.9800 |
N151—C152 | 1.345 (10) | C613—H61I | 0.9800 |
C152—C153 | 1.371 (12) | C90A—C95A | 1.526 (19) |
C152—H152 | 0.9500 | C90A—C91A | 1.554 (19) |
C153—C154 | 1.380 (11) | C90A—H90A | 0.9900 |
C153—H153 | 0.9500 | C90A—H90B | 0.9900 |
C154—C155 | 1.373 (11) | C91A—C92A | 1.554 (19) |
C154—C173 | 1.486 (11) | C91A—H91A | 0.9900 |
C155—C156 | 1.381 (14) | C91A—H91B | 0.9900 |
C155—H155 | 0.9500 | C92A—C93A | 1.549 (19) |
C156—H156 | 0.9500 | C92A—H92A | 0.9900 |
N161—C166 | 1.330 (11) | C92A—H92B | 0.9900 |
N161—C162 | 1.337 (10) | C93A—C94A | 1.514 (19) |
N161—Zn1iv | 2.097 (6) | C93A—H93A | 0.9900 |
C162—C163 | 1.381 (10) | C93A—H93B | 0.9900 |
C162—H162 | 0.9500 | C94A—C95A | 1.552 (19) |
C163—C164 | 1.387 (11) | C94A—H94A | 0.9900 |
C163—H163 | 0.9500 | C94A—H94B | 0.9900 |
C164—C165 | 1.390 (11) | C95A—H95A | 0.9900 |
C164—C175 | 1.485 (9) | C95A—H95B | 0.9900 |
C165—C166 | 1.384 (11) | C90D—C91D | 1.54 (2) |
C165—H165 | 0.9500 | C90D—C95D | 1.55 (2) |
C166—H166 | 0.9500 | C90D—H90C | 0.9900 |
C171—N172 | 1.324 (10) | C90D—H90D | 0.9900 |
C171—N176 | 1.339 (9) | C91D—C92D | 1.55 (2) |
N172—C173 | 1.341 (10) | C91D—H91C | 0.9900 |
C173—N174 | 1.336 (9) | C91D—H91D | 0.9900 |
N174—C175 | 1.321 (11) | C92D—C93D | 1.53 (2) |
C175—N176 | 1.348 (10) | C92D—H92C | 0.9900 |
C301—N307 | 1.384 (16) | C92D—H92D | 0.9900 |
C301—C306 | 1.389 (18) | C93D—C94D | 1.53 (2) |
C301—C302 | 1.42 (2) | C93D—H93C | 0.9900 |
C302—C303 | 1.37 (2) | C93D—H93D | 0.9900 |
C302—C308 | 1.50 (2) | C94D—C95D | 1.54 (2) |
C303—C304 | 1.37 (2) | C94D—H94C | 0.9900 |
C303—H303 | 0.9500 | C94D—H94D | 0.9900 |
C304—C305 | 1.34 (2) | C95D—H95C | 0.9900 |
C304—H304 | 0.9500 | C95D—H95D | 0.9900 |
C305—C306 | 1.440 (18) | C90C—C91C | 1.54 (2) |
C305—H305 | 0.9500 | C90C—C95C | 1.55 (2) |
C306—C311 | 1.46 (2) | C90C—H90E | 0.9900 |
N307—H30A | 0.8800 | C90C—H90F | 0.9900 |
N307—H30B | 0.8800 | C91C—C92C | 1.55 (2) |
C308—C309 | 1.34 (3) | C91C—H91E | 0.9900 |
C308—C310 | 1.45 (2) | C91C—H91F | 0.9900 |
C308—H308 | 1.0000 | C92C—C93C | 1.54 (2) |
C309—H30C | 0.9800 | C92C—H92E | 0.9900 |
C309—H30D | 0.9800 | C92C—H92F | 0.9900 |
C309—H30E | 0.9800 | C93C—C94C | 1.54 (2) |
C310—H31A | 0.9800 | C93C—H93E | 0.9900 |
C310—H31B | 0.9800 | C93C—H93F | 0.9900 |
C310—H31C | 0.9800 | C94C—C95C | 1.54 (2) |
C311—C313 | 1.55 (2) | C94C—H94E | 0.9900 |
C311—C312 | 1.56 (3) | C94C—H94F | 0.9900 |
C311—H311 | 1.0000 | C95C—H95E | 0.9900 |
C312—H31D | 0.9800 | C95C—H95F | 0.9900 |
N101—Zn1—N161i | 96.2 (2) | C403—C402—C401 | 124 (4) |
N101—Zn1—I12A | 110.4 (3) | C403—C402—C411 | 124 (4) |
N161i—Zn1—I12A | 105.7 (3) | C401—C402—C411 | 112 (2) |
N101—Zn1—I11B | 105.6 (2) | C402—C403—C404 | 107 (4) |
N161i—Zn1—I11B | 106.9 (2) | C402—C403—H403 | 126.3 |
N101—Zn1—I12B | 108.7 (2) | C404—C403—H403 | 126.3 |
N161i—Zn1—I12B | 104.2 (2) | C405—C404—C403 | 129 (3) |
I11B—Zn1—I12B | 130.16 (17) | C405—C404—H404 | 115.3 |
N101—Zn1—I11A | 108.6 (3) | C403—C404—H404 | 115.3 |
N161i—Zn1—I11A | 110.1 (3) | C404—C405—C406 | 119 (4) |
I12A—Zn1—I11A | 122.5 (4) | C404—C405—H405 | 120.3 |
N141—Zn2—N111 | 103.1 (2) | C406—C405—H405 | 120.3 |
N141—Zn2—I21 | 108.63 (19) | C405—C406—C408 | 124 (3) |
N111—Zn2—I21 | 104.83 (19) | C405—C406—C401 | 113 (3) |
N141—Zn2—I22 | 105.2 (2) | C408—C406—C401 | 123 (2) |
N111—Zn2—I22 | 107.63 (18) | C401—N407—H40A | 120.0 |
I21—Zn2—I22 | 125.37 (5) | C401—N407—H40B | 120.0 |
N151—Zn3—N121ii | 101.5 (3) | H40A—N407—H40B | 120.0 |
N151—Zn3—I31B | 107.5 (3) | C409—C408—C410 | 120 (4) |
N121ii—Zn3—I31B | 106.6 (3) | C409—C408—C406 | 112 (3) |
N151—Zn3—I32A | 110.1 (2) | C410—C408—C406 | 104 (3) |
N121ii—Zn3—I32A | 111.3 (2) | C409—C408—H408 | 106.7 |
N151—Zn3—I31A | 105.1 (2) | C410—C408—H408 | 106.7 |
N121ii—Zn3—I31A | 107.54 (19) | C406—C408—H408 | 106.7 |
I32A—Zn3—I31A | 119.60 (11) | C408—C409—H40C | 109.5 |
N151—Zn3—I32B | 107.3 (4) | C408—C409—H40D | 109.5 |
N121ii—Zn3—I32B | 105.5 (6) | H40C—C409—H40D | 109.5 |
I31B—Zn3—I32B | 125.9 (6) | C408—C409—H40E | 109.5 |
C102—N101—C106 | 119.2 (6) | H40C—C409—H40E | 109.5 |
C102—N101—Zn1 | 124.9 (5) | H40D—C409—H40E | 109.5 |
C106—N101—Zn1 | 115.9 (5) | C408—C410—H41A | 109.5 |
N101—C102—C103 | 121.9 (7) | C408—C410—H41B | 109.5 |
N101—C102—H102 | 119.0 | H41A—C410—H41B | 109.5 |
C103—C102—H102 | 119.0 | C408—C410—H41C | 109.5 |
C102—C103—C104 | 119.1 (7) | H41A—C410—H41C | 109.5 |
C102—C103—H103 | 120.5 | H41B—C410—H41C | 109.5 |
C104—C103—H103 | 120.5 | C413—C411—C402 | 105 (3) |
C105—C104—C103 | 118.9 (6) | C413—C411—C412 | 94 (3) |
C105—C104—C131 | 118.7 (6) | C402—C411—C412 | 96 (3) |
C103—C104—C131 | 122.4 (7) | C413—C411—H411 | 118.8 |
C106—C105—C104 | 118.2 (7) | C402—C411—H411 | 118.8 |
C106—C105—H105 | 120.9 | C412—C411—H411 | 118.8 |
C104—C105—H105 | 120.9 | C411—C412—H41D | 109.5 |
N101—C106—C105 | 122.6 (7) | C411—C412—H41E | 109.5 |
N101—C106—H106 | 118.7 | H41D—C412—H41E | 109.5 |
C105—C106—H106 | 118.7 | C411—C412—H41F | 109.5 |
C116—N111—C112 | 119.3 (6) | H41D—C412—H41F | 109.5 |
C116—N111—Zn2 | 119.6 (5) | H41E—C412—H41F | 109.5 |
C112—N111—Zn2 | 120.8 (5) | C411—C413—H41G | 109.5 |
N111—C112—C113 | 121.9 (7) | C411—C413—H41H | 109.5 |
N111—C112—H112 | 119.0 | H41G—C413—H41H | 109.5 |
C113—C112—H112 | 119.0 | C411—C413—H41I | 109.5 |
C112—C113—C114 | 119.4 (7) | H41G—C413—H41I | 109.5 |
C112—C113—H113 | 120.3 | H41H—C413—H41I | 109.5 |
C114—C113—H113 | 120.3 | N607—C601—C606 | 116 (3) |
C115—C114—C113 | 118.4 (7) | N607—C601—C602 | 120 (3) |
C115—C114—C133 | 122.0 (6) | C606—C601—C602 | 117 (2) |
C113—C114—C133 | 119.6 (6) | C603—C602—C601 | 122 (3) |
C114—C115—C116 | 118.7 (7) | C603—C602—C608 | 118 (3) |
C114—C115—H115 | 120.7 | C601—C602—C608 | 117 (2) |
C116—C115—H115 | 120.7 | C604—C603—C602 | 120 (3) |
N111—C116—C115 | 122.2 (7) | C604—C603—H603 | 120.1 |
N111—C116—H116 | 118.9 | C602—C603—H603 | 120.1 |
C115—C116—H116 | 118.9 | C605—C604—C603 | 117 (3) |
C122—N121—C126 | 118.2 (6) | C605—C604—H604 | 121.7 |
C122—N121—Zn3iii | 124.3 (5) | C603—C604—H604 | 121.7 |
C126—N121—Zn3iii | 117.5 (5) | C604—C605—C606 | 126 (3) |
N121—C122—C123 | 123.5 (6) | C604—C605—H605 | 117.1 |
N121—C122—H122 | 118.2 | C606—C605—H605 | 117.1 |
C123—C122—H122 | 118.2 | C601—C606—C605 | 115 (2) |
C122—C123—C124 | 118.1 (7) | C601—C606—C611 | 118 (3) |
C122—C123—H123 | 120.9 | C605—C606—C611 | 127 (3) |
C124—C123—H123 | 120.9 | C601—N607—H60A | 120.0 |
C125—C124—C123 | 118.0 (6) | C601—N607—H60B | 120.0 |
C125—C124—C135 | 119.5 (6) | H60A—N607—H60B | 120.0 |
C123—C124—C135 | 122.4 (6) | C609—C608—C610 | 116 (3) |
C126—C125—C124 | 120.4 (7) | C609—C608—C602 | 109 (3) |
C126—C125—H125 | 119.8 | C610—C608—C602 | 117 (3) |
C124—C125—H125 | 119.8 | C609—C608—H608 | 104.2 |
N121—C126—C125 | 121.8 (8) | C610—C608—H608 | 104.2 |
N121—C126—H126 | 119.1 | C602—C608—H608 | 104.2 |
C125—C126—H126 | 119.1 | C608—C609—H60C | 109.5 |
N136—C131—N132 | 124.5 (6) | C608—C609—H60D | 109.5 |
N136—C131—C104 | 117.0 (6) | H60C—C609—H60D | 109.5 |
N132—C131—C104 | 118.5 (6) | C608—C609—H60E | 109.5 |
C131—N132—C133 | 115.3 (6) | H60C—C609—H60E | 109.5 |
N132—C133—N134 | 125.2 (6) | H60D—C609—H60E | 109.5 |
N132—C133—C114 | 116.5 (6) | C608—C610—H61A | 109.5 |
N134—C133—C114 | 118.2 (6) | C608—C610—H61B | 109.5 |
C135—N134—C133 | 113.6 (6) | H61A—C610—H61B | 109.5 |
N136—C135—N134 | 125.6 (6) | C608—C610—H61C | 109.5 |
N136—C135—C124 | 115.5 (6) | H61A—C610—H61C | 109.5 |
N134—C135—C124 | 118.9 (6) | H61B—C610—H61C | 109.5 |
C135—N136—C131 | 115.5 (6) | C606—C611—C613 | 117 (3) |
C142—N141—C146 | 117.3 (7) | C606—C611—C612 | 116 (3) |
C142—N141—Zn2 | 124.9 (6) | C613—C611—C612 | 105 (3) |
C146—N141—Zn2 | 117.7 (5) | C606—C611—H611 | 106.4 |
N141—C142—C143 | 123.4 (8) | C613—C611—H611 | 106.4 |
N141—C142—H142 | 118.3 | C612—C611—H611 | 106.4 |
C143—C142—H142 | 118.3 | C611—C612—H61D | 109.5 |
C144—C143—C142 | 119.0 (7) | C611—C612—H61E | 109.5 |
C144—C143—H143 | 120.5 | H61D—C612—H61E | 109.5 |
C142—C143—H143 | 120.5 | C611—C612—H61F | 109.5 |
C143—C144—C145 | 117.7 (7) | H61D—C612—H61F | 109.5 |
C143—C144—C171 | 122.5 (7) | H61E—C612—H61F | 109.5 |
C145—C144—C171 | 119.7 (7) | C611—C613—H61G | 109.5 |
C146—C145—C144 | 118.7 (8) | C611—C613—H61H | 109.5 |
C146—C145—H145 | 120.7 | H61G—C613—H61H | 109.5 |
C144—C145—H145 | 120.7 | C611—C613—H61I | 109.5 |
N141—C146—C145 | 123.9 (8) | H61G—C613—H61I | 109.5 |
N141—C146—H146 | 118.1 | H61H—C613—H61I | 109.5 |
C145—C146—H146 | 118.1 | C95A—C90A—C91A | 110 (2) |
C156—N151—C152 | 116.7 (7) | C95A—C90A—H90A | 109.7 |
C156—N151—Zn3 | 120.5 (6) | C91A—C90A—H90A | 109.7 |
C152—N151—Zn3 | 122.8 (5) | C95A—C90A—H90B | 109.7 |
N151—C152—C153 | 123.1 (8) | C91A—C90A—H90B | 109.7 |
N151—C152—H152 | 118.5 | H90A—C90A—H90B | 108.2 |
C153—C152—H152 | 118.5 | C90A—C91A—C92A | 108 (2) |
C152—C153—C154 | 119.2 (7) | C90A—C91A—H91A | 110.2 |
C152—C153—H153 | 120.4 | C92A—C91A—H91A | 110.2 |
C154—C153—H153 | 120.4 | C90A—C91A—H91B | 110.2 |
C155—C154—C153 | 118.2 (8) | C92A—C91A—H91B | 110.2 |
C155—C154—C173 | 120.5 (8) | H91A—C91A—H91B | 108.5 |
C153—C154—C173 | 121.3 (7) | C93A—C92A—C91A | 109 (2) |
C154—C155—C156 | 118.7 (9) | C93A—C92A—H92A | 110.0 |
C154—C155—H155 | 120.6 | C91A—C92A—H92A | 110.0 |
C156—C155—H155 | 120.6 | C93A—C92A—H92B | 110.0 |
N151—C156—C155 | 123.9 (8) | C91A—C92A—H92B | 110.0 |
N151—C156—H156 | 118.1 | H92A—C92A—H92B | 108.4 |
C155—C156—H156 | 118.1 | C94A—C93A—C92A | 109 (2) |
C166—N161—C162 | 118.9 (7) | C94A—C93A—H93A | 109.9 |
C166—N161—Zn1iv | 118.6 (5) | C92A—C93A—H93A | 109.9 |
C162—N161—Zn1iv | 122.4 (5) | C94A—C93A—H93B | 109.9 |
N161—C162—C163 | 122.4 (8) | C92A—C93A—H93B | 109.9 |
N161—C162—H162 | 118.8 | H93A—C93A—H93B | 108.3 |
C163—C162—H162 | 118.8 | C93A—C94A—C95A | 110 (2) |
C162—C163—C164 | 118.6 (7) | C93A—C94A—H94A | 109.7 |
C162—C163—H163 | 120.7 | C95A—C94A—H94A | 109.7 |
C164—C163—H163 | 120.7 | C93A—C94A—H94B | 109.7 |
C163—C164—C165 | 119.0 (7) | C95A—C94A—H94B | 109.7 |
C163—C164—C175 | 121.0 (7) | H94A—C94A—H94B | 108.2 |
C165—C164—C175 | 120.0 (7) | C90A—C95A—C94A | 108 (2) |
C166—C165—C164 | 118.4 (8) | C90A—C95A—H95A | 110.2 |
C166—C165—H165 | 120.8 | C94A—C95A—H95A | 110.2 |
C164—C165—H165 | 120.8 | C90A—C95A—H95B | 110.2 |
N161—C166—C165 | 122.7 (8) | C94A—C95A—H95B | 110.2 |
N161—C166—H166 | 118.7 | H95A—C95A—H95B | 108.5 |
C165—C166—H166 | 118.7 | C91D—C90D—C95D | 108 (3) |
N172—C171—N176 | 125.5 (7) | C91D—C90D—H90C | 110.2 |
N172—C171—C144 | 118.0 (6) | C95D—C90D—H90C | 110.2 |
N176—C171—C144 | 116.6 (7) | C91D—C90D—H90D | 110.2 |
C171—N172—C173 | 114.9 (6) | C95D—C90D—H90D | 110.2 |
N174—C173—N172 | 124.8 (7) | H90C—C90D—H90D | 108.5 |
N174—C173—C154 | 118.2 (7) | C90D—C91D—C92D | 107 (3) |
N172—C173—C154 | 117.0 (6) | C90D—C91D—H91C | 110.3 |
C175—N174—C173 | 115.2 (7) | C92D—C91D—H91C | 110.3 |
N174—C175—N176 | 125.1 (7) | C90D—C91D—H91D | 110.3 |
N174—C175—C164 | 117.9 (7) | C92D—C91D—H91D | 110.3 |
N176—C175—C164 | 116.9 (7) | H91C—C91D—H91D | 108.6 |
C171—N176—C175 | 114.2 (7) | C93D—C92D—C91D | 111 (3) |
N307—C301—C306 | 119.5 (16) | C93D—C92D—H92C | 109.5 |
N307—C301—C302 | 122.3 (15) | C91D—C92D—H92C | 109.5 |
C306—C301—C302 | 118.2 (13) | C93D—C92D—H92D | 109.5 |
C303—C302—C301 | 120.6 (16) | C91D—C92D—H92D | 109.5 |
C303—C302—C308 | 121 (2) | H92C—C92D—H92D | 108.1 |
C301—C302—C308 | 118.4 (17) | C92D—C93D—C94D | 111 (3) |
C302—C303—C304 | 121.6 (19) | C92D—C93D—H93C | 109.4 |
C302—C303—H303 | 119.2 | C94D—C93D—H93C | 109.4 |
C304—C303—H303 | 119.2 | C92D—C93D—H93D | 109.4 |
C305—C304—C303 | 119.0 (16) | C94D—C93D—H93D | 109.4 |
C305—C304—H304 | 120.5 | H93C—C93D—H93D | 108.0 |
C303—C304—H304 | 120.5 | C93D—C94D—C95D | 111 (3) |
C304—C305—C306 | 122.3 (13) | C93D—C94D—H94C | 109.4 |
C304—C305—H305 | 118.9 | C95D—C94D—H94C | 109.4 |
C306—C305—H305 | 118.9 | C93D—C94D—H94D | 109.4 |
C301—C306—C305 | 118.3 (14) | C95D—C94D—H94D | 109.4 |
C301—C306—C311 | 118.1 (15) | H94C—C94D—H94D | 108.0 |
C305—C306—C311 | 123.5 (14) | C94D—C95D—C90D | 109 (3) |
C301—N307—H30A | 120.0 | C94D—C95D—H95C | 109.8 |
C301—N307—H30B | 120.0 | C90D—C95D—H95C | 109.8 |
H30A—N307—H30B | 120.0 | C94D—C95D—H95D | 109.8 |
C309—C308—C310 | 117 (3) | C90D—C95D—H95D | 109.8 |
C309—C308—C302 | 112 (2) | H95C—C95D—H95D | 108.3 |
C310—C308—C302 | 117.2 (18) | C91C—C90C—C95C | 108 (3) |
C309—C308—H308 | 102.8 | C91C—C90C—H90E | 110.1 |
C310—C308—H308 | 102.8 | C95C—C90C—H90E | 110.1 |
C302—C308—H308 | 102.8 | C91C—C90C—H90F | 110.1 |
C308—C309—H30C | 109.5 | C95C—C90C—H90F | 110.1 |
C308—C309—H30D | 109.5 | H90E—C90C—H90F | 108.4 |
H30C—C309—H30D | 109.5 | C90C—C91C—C92C | 108 (3) |
C308—C309—H30E | 109.5 | C90C—C91C—H91E | 110.1 |
H30C—C309—H30E | 109.5 | C92C—C91C—H91E | 110.1 |
H30D—C309—H30E | 109.5 | C90C—C91C—H91F | 110.1 |
C308—C310—H31A | 109.5 | C92C—C91C—H91F | 110.1 |
C308—C310—H31B | 109.5 | H91E—C91C—H91F | 108.4 |
H31A—C310—H31B | 109.5 | C93C—C92C—C91C | 109 (3) |
C308—C310—H31C | 109.5 | C93C—C92C—H92E | 110.0 |
H31A—C310—H31C | 109.5 | C91C—C92C—H92E | 110.0 |
H31B—C310—H31C | 109.5 | C93C—C92C—H92F | 110.0 |
C306—C311—C313 | 114.6 (18) | C91C—C92C—H92F | 110.0 |
C306—C311—C312 | 111.7 (16) | H92E—C92C—H92F | 108.4 |
C313—C311—C312 | 108.0 (19) | C92C—C93C—C94C | 108 (3) |
C306—C311—H311 | 107.4 | C92C—C93C—H93E | 110.1 |
C313—C311—H311 | 107.4 | C94C—C93C—H93E | 110.1 |
C312—C311—H311 | 107.4 | C92C—C93C—H93F | 110.1 |
C311—C312—H31D | 109.5 | C94C—C93C—H93F | 110.1 |
C311—C312—H31E | 109.5 | H93E—C93C—H93F | 108.4 |
H31D—C312—H31E | 109.5 | C95C—C94C—C93C | 111 (3) |
C311—C312—H31F | 109.5 | C95C—C94C—H94E | 109.5 |
H31D—C312—H31F | 109.5 | C93C—C94C—H94E | 109.5 |
H31E—C312—H31F | 109.5 | C95C—C94C—H94F | 109.5 |
C311—C313—H31G | 109.5 | C93C—C94C—H94F | 109.5 |
C311—C313—H31H | 109.5 | H94E—C94C—H94F | 108.0 |
H31G—C313—H31H | 109.5 | C94C—C95C—C90C | 110 (3) |
C311—C313—H31I | 109.5 | C94C—C95C—H95E | 109.8 |
H31G—C313—H31I | 109.5 | C90C—C95C—H95E | 109.8 |
H31H—C313—H31I | 109.5 | C94C—C95C—H95F | 109.8 |
N407—C401—C402 | 120 (3) | C90C—C95C—H95F | 109.8 |
N407—C401—C406 | 113 (3) | H95E—C95C—H95F | 108.2 |
C402—C401—C406 | 127 (2) | ||
C106—N101—C102—C103 | 1.3 (13) | N172—C173—N174—C175 | −4.0 (11) |
Zn1—N101—C102—C103 | 179.7 (6) | C154—C173—N174—C175 | 175.8 (7) |
N101—C102—C103—C104 | 1.3 (13) | C173—N174—C175—N176 | 0.7 (11) |
C102—C103—C104—C105 | −2.6 (13) | C173—N174—C175—C164 | 178.3 (6) |
C102—C103—C104—C131 | 178.1 (8) | C163—C164—C175—N174 | −164.3 (7) |
C103—C104—C105—C106 | 1.3 (14) | C165—C164—C175—N174 | 15.7 (11) |
C131—C104—C105—C106 | −179.4 (9) | C163—C164—C175—N176 | 13.5 (10) |
C102—N101—C106—C105 | −2.7 (15) | C165—C164—C175—N176 | −166.5 (8) |
Zn1—N101—C106—C105 | 178.7 (9) | N172—C171—N176—C175 | −5.8 (10) |
C104—C105—C106—N101 | 1.4 (16) | C144—C171—N176—C175 | 172.9 (6) |
C116—N111—C112—C113 | 1.5 (13) | N174—C175—N176—C171 | 3.8 (11) |
Zn2—N111—C112—C113 | −173.9 (7) | C164—C175—N176—C171 | −173.8 (6) |
N111—C112—C113—C114 | −0.9 (14) | N307—C301—C302—C303 | −179.2 (17) |
C112—C113—C114—C115 | −0.6 (13) | C306—C301—C302—C303 | −2 (3) |
C112—C113—C114—C133 | 179.4 (8) | N307—C301—C302—C308 | 1 (3) |
C113—C114—C115—C116 | 1.6 (13) | C306—C301—C302—C308 | 178.3 (16) |
C133—C114—C115—C116 | −178.5 (8) | C301—C302—C303—C304 | 3 (3) |
C112—N111—C116—C115 | −0.4 (14) | C308—C302—C303—C304 | −177.5 (18) |
Zn2—N111—C116—C115 | 175.0 (7) | C302—C303—C304—C305 | −3 (3) |
C114—C115—C116—N111 | −1.1 (15) | C303—C304—C305—C306 | 2 (2) |
C126—N121—C122—C123 | −1.0 (13) | N307—C301—C306—C305 | 178.3 (14) |
Zn3iii—N121—C122—C123 | 177.7 (6) | C302—C301—C306—C305 | 1 (2) |
N121—C122—C123—C124 | 0.2 (13) | N307—C301—C306—C311 | −5 (2) |
C122—C123—C124—C125 | 0.2 (12) | C302—C301—C306—C311 | 177.8 (15) |
C122—C123—C124—C135 | −175.1 (7) | C304—C305—C306—C301 | −1 (2) |
C123—C124—C125—C126 | 0.3 (13) | C304—C305—C306—C311 | −177.4 (15) |
C135—C124—C125—C126 | 175.7 (8) | C303—C302—C308—C309 | 92 (4) |
C122—N121—C126—C125 | 1.5 (14) | C301—C302—C308—C309 | −88 (4) |
Zn3iii—N121—C126—C125 | −177.4 (8) | C303—C302—C308—C310 | −46 (4) |
C124—C125—C126—N121 | −1.1 (15) | C301—C302—C308—C310 | 133 (3) |
C105—C104—C131—N136 | 8.8 (12) | C301—C306—C311—C313 | 156.5 (16) |
C103—C104—C131—N136 | −171.9 (8) | C305—C306—C311—C313 | −27 (2) |
C105—C104—C131—N132 | −172.5 (8) | C301—C306—C311—C312 | −80 (2) |
C103—C104—C131—N132 | 6.8 (12) | C305—C306—C311—C312 | 96 (2) |
N136—C131—N132—C133 | −4.1 (12) | N407—C401—C402—C403 | 179 (3) |
C104—C131—N132—C133 | 177.3 (7) | C406—C401—C402—C403 | 1 (4) |
C131—N132—C133—N134 | 3.5 (11) | N407—C401—C402—C411 | −4 (4) |
C131—N132—C133—C114 | −174.4 (7) | C406—C401—C402—C411 | 179 (2) |
C115—C114—C133—N132 | 177.1 (8) | C401—C402—C403—C404 | −3 (4) |
C113—C114—C133—N132 | −2.9 (11) | C411—C402—C403—C404 | 180 (3) |
C115—C114—C133—N134 | −0.9 (11) | C402—C403—C404—C405 | 4 (5) |
C113—C114—C133—N134 | 179.0 (7) | C403—C404—C405—C406 | −3 (5) |
N132—C133—N134—C135 | 0.9 (11) | C404—C405—C406—C408 | −179 (3) |
C114—C133—N134—C135 | 178.8 (6) | C404—C405—C406—C401 | 0 (4) |
C133—N134—C135—N136 | −5.5 (11) | N407—C401—C406—C405 | −177 (2) |
C133—N134—C135—C124 | 174.4 (6) | C402—C401—C406—C405 | 1 (3) |
C125—C124—C135—N136 | −1.8 (11) | N407—C401—C406—C408 | 3 (3) |
C123—C124—C135—N136 | 173.4 (7) | C402—C401—C406—C408 | −180 (2) |
C125—C124—C135—N134 | 178.2 (7) | C405—C406—C408—C409 | −100 (3) |
C123—C124—C135—N134 | −6.6 (11) | C401—C406—C408—C409 | 80 (3) |
N134—C135—N136—C131 | 5.2 (11) | C405—C406—C408—C410 | 31 (4) |
C124—C135—N136—C131 | −174.8 (7) | C401—C406—C408—C410 | −149 (3) |
N132—C131—N136—C135 | 0.1 (12) | C403—C402—C411—C413 | 40 (5) |
C104—C131—N136—C135 | 178.7 (7) | C401—C402—C411—C413 | −137 (3) |
C146—N141—C142—C143 | −0.3 (13) | C403—C402—C411—C412 | −56 (5) |
Zn2—N141—C142—C143 | −177.2 (6) | C401—C402—C411—C412 | 126 (3) |
N141—C142—C143—C144 | 1.9 (11) | N607—C601—C602—C603 | 154 (5) |
C142—C143—C144—C145 | −2.0 (12) | C606—C601—C602—C603 | 4 (9) |
C142—C143—C144—C171 | 180.0 (7) | N607—C601—C602—C608 | −3 (7) |
C143—C144—C145—C146 | 0.7 (15) | C606—C601—C602—C608 | −154 (5) |
C171—C144—C145—C146 | 178.8 (10) | C601—C602—C603—C604 | 15 (11) |
C142—N141—C146—C145 | −1.1 (17) | C608—C602—C603—C604 | 172 (6) |
Zn2—N141—C146—C145 | 176.0 (10) | C602—C603—C604—C605 | −19 (12) |
C144—C145—C146—N141 | 0.9 (19) | C603—C604—C605—C606 | 5 (13) |
C156—N151—C152—C153 | 5.0 (15) | N607—C601—C606—C605 | −168 (5) |
Zn3—N151—C152—C153 | −172.8 (7) | C602—C601—C606—C605 | −16 (8) |
N151—C152—C153—C154 | −1.0 (15) | N607—C601—C606—C611 | 14 (8) |
C152—C153—C154—C155 | −2.3 (14) | C602—C601—C606—C611 | 165 (5) |
C152—C153—C154—C173 | 178.5 (8) | C604—C605—C606—C601 | 13 (11) |
C153—C154—C155—C156 | 1.4 (18) | C604—C605—C606—C611 | −169 (7) |
C173—C154—C155—C156 | −179.3 (11) | C603—C602—C608—C609 | 131 (6) |
C152—N151—C156—C155 | −6.0 (18) | C601—C602—C608—C609 | −71 (6) |
Zn3—N151—C156—C155 | 171.8 (11) | C603—C602—C608—C610 | −4 (6) |
C154—C155—C156—N151 | 3 (2) | C601—C602—C608—C610 | 155 (4) |
C166—N161—C162—C163 | 0.3 (12) | C601—C606—C611—C613 | 155 (7) |
Zn1iv—N161—C162—C163 | 177.0 (6) | C605—C606—C611—C613 | −23 (8) |
N161—C162—C163—C164 | −0.1 (12) | C601—C606—C611—C612 | −81 (7) |
C162—C163—C164—C165 | −0.8 (12) | C605—C606—C611—C612 | 101 (7) |
C162—C163—C164—C175 | 179.3 (7) | C95A—C90A—C91A—C92A | 34 (6) |
C163—C164—C165—C166 | 1.5 (13) | C90A—C91A—C92A—C93A | 35 (6) |
C175—C164—C165—C166 | −178.6 (8) | C91A—C92A—C93A—C94A | −73 (5) |
C162—N161—C166—C165 | 0.5 (14) | C92A—C93A—C94A—C95A | 34 (6) |
Zn1iv—N161—C166—C165 | −176.3 (8) | C91A—C90A—C95A—C94A | −73 (4) |
C164—C165—C166—N161 | −1.4 (15) | C93A—C94A—C95A—C90A | 34 (6) |
C143—C144—C171—N172 | −157.8 (7) | C95D—C90D—C91D—C92D | −65 (5) |
C145—C144—C171—N172 | 24.2 (11) | C90D—C91D—C92D—C93D | 62 (5) |
C143—C144—C171—N176 | 23.4 (10) | C91D—C92D—C93D—C94D | −56 (6) |
C145—C144—C171—N176 | −154.6 (8) | C92D—C93D—C94D—C95D | 53 (6) |
N176—C171—N172—C173 | 3.0 (11) | C93D—C94D—C95D—C90D | −58 (6) |
C144—C171—N172—C173 | −175.7 (6) | C91D—C90D—C95D—C94D | 64 (5) |
C171—N172—C173—N174 | 2.3 (11) | C95C—C90C—C91C—C92C | 63 (5) |
C171—N172—C173—C154 | −177.5 (7) | C90C—C91C—C92C—C93C | −65 (5) |
C155—C154—C173—N174 | 176.6 (9) | C91C—C92C—C93C—C94C | 62 (5) |
C153—C154—C173—N174 | −4.1 (12) | C92C—C93C—C94C—C95C | −59 (6) |
C155—C154—C173—N172 | −3.5 (13) | C93C—C94C—C95C—C90C | 59 (6) |
C153—C154—C173—N172 | 175.7 (7) | C91C—C90C—C95C—C94C | −60 (5) |
Symmetry codes: (i) x−1/2, −y+1/2, z−1/2; (ii) x+1/2, y+1/2, z; (iii) x−1/2, y−1/2, z; (iv) x+1/2, −y+1/2, z+1/2. |
D—H···A | D—H | H···A | D···A | D—H···A |
C102—H102···I31Av | 0.95 | 3.29 | 3.829 (7) | 118 |
C105—H105···I22vi | 0.95 | 3.25 | 3.722 (8) | 113 |
C112—H112···I22 | 0.95 | 3.21 | 3.826 (8) | 124 |
C113—H113···I32Av | 0.95 | 3.23 | 3.930 (8) | 132 |
C113—H113···I32Bv | 0.95 | 3.28 | 3.923 (17) | 127 |
C116—H116···I12Avi | 0.95 | 3.00 | 3.817 (12) | 145 |
C116—H116···I12Bvi | 0.95 | 3.03 | 3.835 (8) | 144 |
C122—H122···I32Biii | 0.95 | 3.28 | 3.883 (19) | 123 |
C126—H126···I31Aiii | 0.95 | 3.11 | 3.769 (9) | 128 |
C126—H126···I31Biii | 0.95 | 2.95 | 3.541 (13) | 122 |
C142—H142···I21 | 0.95 | 3.22 | 3.842 (8) | 125 |
C146—H146···I22 | 0.95 | 3.30 | 3.783 (10) | 114 |
C152—H152···I32A | 0.95 | 3.24 | 3.871 (10) | 125 |
C152—H152···I32B | 0.95 | 3.24 | 3.885 (16) | 127 |
C162—H162···I11Aiv | 0.95 | 3.26 | 3.894 (12) | 126 |
C162—H162···I11Biv | 0.95 | 3.13 | 3.777 (8) | 127 |
C166—H166···I12Aiv | 0.95 | 3.30 | 3.834 (13) | 118 |
C166—H166···I12Biv | 0.95 | 3.22 | 3.769 (9) | 119 |
N307—H30B···I21vii | 0.88 | 3.21 | 3.828 (12) | 129 |
Symmetry codes: (iii) x−1/2, y−1/2, z; (iv) x+1/2, −y+1/2, z+1/2; (v) x−1/2, y+1/2, z; (vi) −x+1/2, y−1/2, −z+1/2; (vii) −x+1, −y+1, −z+1. |
C58.32H48.80I6N14.20O6.61Zn3 | F(000) = 7672 |
Mr = 2011.88 | Dx = 1.873 Mg m−3 |
Monoclinic, C2/c | Cu Kα radiation, λ = 1.54184 Å |
a = 32.5791 (8) Å | Cell parameters from 12059 reflections |
b = 15.2458 (3) Å | θ = 4.3–76.0° |
c = 29.0346 (9) Å | µ = 22.03 mm−1 |
β = 98.398 (2)° | T = 100 K |
V = 14266.7 (6) Å3 | Block, colorless |
Z = 8 | 0.12 × 0.11 × 0.08 mm |
SuperNova, Dual, Cu at zero, AtlasS2 diffractometer | 14748 independent reflections |
Radiation source: sealed X-ray tube, SuperNova (Cu) X-ray Source | 12144 reflections with I > 2σ(I) |
Mirror monochromator | Rint = 0.034 |
Detector resolution: 5.2332 pixels mm-1 | θmax = 76.5°, θmin = 3.6° |
ω scans | h = −40→34 |
Absorption correction: gaussian CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) Numerical absorption correction based on gaussian integration over a multifaceted crystal model Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. | k = −19→18 |
Tmin = 0.166, Tmax = 0.409 | l = −36→31 |
38259 measured reflections |
Refinement on F2 | Primary atom site location: iterative |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.067 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.206 | H-atom parameters constrained |
S = 1.09 | w = 1/[σ2(Fo2) + (0.1067P)2 + 112.5724P] where P = (Fo2 + 2Fc2)/3 |
14748 reflections | (Δ/σ)max = 0.001 |
1013 parameters | Δρmax = 2.37 e Å−3 |
385 restraints | Δρmin = −0.88 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) | |
Zn1 | 0.32265 (4) | 0.36550 (7) | 0.72615 (5) | 0.0563 (3) | |
Zn3 | 0.64767 (3) | 0.60460 (7) | 0.52759 (4) | 0.0485 (3) | |
N101 | 0.3671 (2) | 0.3499 (5) | 0.6830 (3) | 0.0545 (16) | |
C102 | 0.3703 (4) | 0.2700 (6) | 0.6642 (4) | 0.069 (3) | |
H102 | 0.3540 | 0.2233 | 0.6732 | 0.082* | |
C103 | 0.3968 (4) | 0.2541 (6) | 0.6319 (4) | 0.065 (2) | |
H103 | 0.3983 | 0.1974 | 0.6188 | 0.078* | |
C104 | 0.4210 (2) | 0.3217 (6) | 0.6192 (3) | 0.0493 (17) | |
C105 | 0.4191 (3) | 0.4020 (6) | 0.6409 (3) | 0.057 (2) | |
H105 | 0.4365 | 0.4488 | 0.6340 | 0.068* | |
C106 | 0.3920 (3) | 0.4135 (6) | 0.6724 (4) | 0.058 (2) | |
H106 | 0.3909 | 0.4690 | 0.6871 | 0.070* | |
N111 | 0.4433 (2) | −0.0192 (5) | 0.4502 (3) | 0.0535 (17) | |
C112 | 0.4234 (3) | 0.0002 (6) | 0.4855 (3) | 0.0540 (19) | |
H112 | 0.4035 | −0.0405 | 0.4934 | 0.065* | |
C113 | 0.4299 (3) | 0.0758 (6) | 0.5111 (3) | 0.0514 (18) | |
H113 | 0.4147 | 0.0872 | 0.5360 | 0.062* | |
C114 | 0.4589 (2) | 0.1350 (5) | 0.5001 (3) | 0.0466 (17) | |
C115 | 0.4814 (3) | 0.1151 (6) | 0.4649 (3) | 0.0507 (18) | |
H115 | 0.5023 | 0.1538 | 0.4575 | 0.061* | |
C116 | 0.4728 (3) | 0.0371 (6) | 0.4403 (3) | 0.056 (2) | |
H116 | 0.4882 | 0.0232 | 0.4159 | 0.067* | |
N121 | 0.5949 (2) | 0.5280 (5) | 0.5267 (3) | 0.0523 (16) | |
C122 | 0.5822 (3) | 0.4697 (5) | 0.4927 (3) | 0.0481 (17) | |
H122 | 0.5954 | 0.4687 | 0.4656 | 0.058* | |
C123 | 0.5502 (3) | 0.4107 (5) | 0.4966 (3) | 0.0516 (19) | |
H123 | 0.5421 | 0.3694 | 0.4725 | 0.062* | |
C124 | 0.5304 (2) | 0.4123 (6) | 0.5349 (3) | 0.0480 (17) | |
C125 | 0.5435 (3) | 0.4735 (9) | 0.5693 (4) | 0.079 (4) | |
H125 | 0.5312 | 0.4761 | 0.5970 | 0.095* | |
C126 | 0.5751 (3) | 0.5307 (10) | 0.5624 (4) | 0.082 (4) | |
H126 | 0.5828 | 0.5747 | 0.5852 | 0.098* | |
C131 | 0.4471 (2) | 0.3069 (6) | 0.5825 (3) | 0.0461 (16) | |
N132 | 0.44046 (19) | 0.2330 (5) | 0.5586 (2) | 0.0461 (14) | |
C133 | 0.4648 (2) | 0.2210 (5) | 0.5261 (3) | 0.0438 (16) | |
N134 | 0.49376 (19) | 0.2761 (5) | 0.5158 (2) | 0.0476 (15) | |
C135 | 0.4977 (2) | 0.3495 (5) | 0.5419 (3) | 0.0451 (16) | |
N136 | 0.4750 (2) | 0.3676 (4) | 0.5755 (2) | 0.0462 (14) | |
N141 | 0.6856 (2) | 0.5360 (4) | 0.5783 (2) | 0.0447 (14) | |
C142 | 0.7060 (3) | 0.5773 (5) | 0.6156 (3) | 0.052 (2) | |
H142 | 0.7025 | 0.6389 | 0.6185 | 0.062* | |
C143 | 0.7317 (3) | 0.5339 (5) | 0.6499 (3) | 0.0491 (18) | |
H143 | 0.7462 | 0.5654 | 0.6755 | 0.059* | |
C144 | 0.7363 (2) | 0.4450 (5) | 0.6470 (3) | 0.0415 (15) | |
C145 | 0.7155 (3) | 0.4004 (5) | 0.6088 (3) | 0.0524 (19) | |
H145 | 0.7183 | 0.3387 | 0.6057 | 0.063* | |
C146 | 0.6907 (3) | 0.4490 (5) | 0.5754 (3) | 0.054 (2) | |
H146 | 0.6764 | 0.4192 | 0.5491 | 0.065* | |
N151 | 0.8105 (2) | −0.0024 (4) | 0.7214 (3) | 0.0497 (15) | |
C152 | 0.7803 (3) | 0.0326 (6) | 0.6910 (3) | 0.058 (2) | |
H152 | 0.7627 | −0.0054 | 0.6711 | 0.070* | |
C153 | 0.7737 (3) | 0.1225 (5) | 0.6873 (4) | 0.059 (2) | |
H153 | 0.7516 | 0.1454 | 0.6657 | 0.070* | |
C154 | 0.7999 (3) | 0.1785 (5) | 0.7156 (3) | 0.0443 (16) | |
C155 | 0.8309 (3) | 0.1410 (5) | 0.7470 (3) | 0.055 (2) | |
H155 | 0.8492 | 0.1771 | 0.7673 | 0.066* | |
C156 | 0.8352 (3) | 0.0521 (6) | 0.7489 (3) | 0.059 (2) | |
H156 | 0.8568 | 0.0278 | 0.7707 | 0.071* | |
N161 | 0.8799 (2) | 0.5480 (4) | 0.8591 (3) | 0.0563 (19) | |
C162 | 0.8608 (4) | 0.5892 (6) | 0.8216 (4) | 0.086 (4) | |
H162 | 0.8632 | 0.6512 | 0.8198 | 0.104* | |
C163 | 0.8374 (3) | 0.5450 (6) | 0.7850 (4) | 0.068 (3) | |
H163 | 0.8241 | 0.5762 | 0.7586 | 0.082* | |
C164 | 0.8338 (2) | 0.4556 (5) | 0.7875 (3) | 0.0414 (15) | |
C165 | 0.8527 (2) | 0.4137 (5) | 0.8268 (3) | 0.0455 (17) | |
H165 | 0.8502 | 0.3519 | 0.8297 | 0.055* | |
C166 | 0.8753 (3) | 0.4616 (5) | 0.8622 (3) | 0.0481 (18) | |
H166 | 0.8879 | 0.4320 | 0.8894 | 0.058* | |
C171 | 0.7637 (2) | 0.3974 (5) | 0.6839 (3) | 0.0412 (15) | |
N172 | 0.76774 (19) | 0.3095 (4) | 0.6803 (2) | 0.0414 (13) | |
C173 | 0.7951 (2) | 0.2754 (4) | 0.7146 (3) | 0.0401 (15) | |
N174 | 0.8186 (2) | 0.3178 (4) | 0.7477 (2) | 0.0421 (13) | |
C175 | 0.8105 (2) | 0.4052 (4) | 0.7489 (3) | 0.0384 (14) | |
N176 | 0.7830 (2) | 0.4471 (4) | 0.7185 (2) | 0.0412 (13) | |
C201 | 0.8210 (3) | 0.5258 (7) | 0.5750 (4) | 0.067 (2) | |
C202 | 0.8086 (4) | 0.6077 (7) | 0.5607 (4) | 0.071 (3) | |
H202 | 0.8079 | 0.6540 | 0.5825 | 0.085* | |
C203 | 0.7974 (4) | 0.6213 (7) | 0.5144 (4) | 0.072 (3) | |
H203 | 0.7885 | 0.6782 | 0.5040 | 0.086* | |
C204 | 0.7984 (3) | 0.5558 (7) | 0.4819 (4) | 0.063 (2) | |
C205 | 0.8121 (4) | 0.4724 (8) | 0.4975 (4) | 0.073 (3) | |
H205 | 0.8138 | 0.4263 | 0.4758 | 0.088* | |
C206 | 0.8228 (4) | 0.4580 (9) | 0.5438 (4) | 0.080 (3) | |
H206 | 0.8316 | 0.4014 | 0.5548 | 0.096* | |
N207 | 0.8326 (3) | 0.5073 (6) | 0.6244 (4) | 0.071 (2) | |
O208 | 0.8379 (3) | 0.5692 (6) | 0.6517 (3) | 0.088 (2) | |
O209 | 0.8371 (3) | 0.4305 (5) | 0.6376 (3) | 0.079 (2) | |
C210 | 0.7857 (3) | 0.5707 (9) | 0.4320 (4) | 0.079 (3) | |
H210 | 0.7770 | 0.6280 | 0.4222 | 0.094* | |
O211 | 0.7857 (3) | 0.5146 (8) | 0.4023 (3) | 0.092 (3) | |
C301 | 0.9423 (8) | 0.3462 (17) | 0.7743 (8) | 0.144 (9) | 0.704 (9) |
C302 | 0.9520 (6) | 0.4316 (16) | 0.7824 (8) | 0.121 (9) | 0.704 (9) |
H302 | 0.9628 | 0.4532 | 0.8125 | 0.146* | 0.704 (9) |
C305 | 0.9451 (7) | 0.4845 (18) | 0.7441 (7) | 0.142 (14) | 0.704 (9) |
H305 | 0.9470 | 0.5462 | 0.7485 | 0.171* | 0.704 (9) |
C304 | 0.9354 (6) | 0.4531 (18) | 0.6999 (7) | 0.143 (12) | 0.704 (9) |
C303 | 0.9276 (11) | 0.3620 (19) | 0.6927 (9) | 0.152 (14) | 0.704 (9) |
H303 | 0.9220 | 0.3372 | 0.6624 | 0.182* | 0.704 (9) |
C306 | 0.9285 (10) | 0.3129 (19) | 0.7315 (8) | 0.148 (11) | 0.704 (9) |
H306 | 0.9193 | 0.2537 | 0.7289 | 0.177* | 0.704 (9) |
N307 | 0.9466 (10) | 0.2872 (19) | 0.8148 (8) | 0.187 (13) | 0.704 (9) |
O308 | 0.9643 (8) | 0.325 (2) | 0.8496 (8) | 0.237 (17) | 0.704 (9) |
O309 | 0.9317 (12) | 0.212 (2) | 0.8153 (10) | 0.253 (19) | 0.704 (9) |
C310 | 0.9320 (9) | 0.507 (2) | 0.6586 (8) | 0.162 (11) | 0.704 (9) |
H310 | 0.9370 | 0.5675 | 0.6637 | 0.195* | 0.704 (9) |
O311 | 0.9237 (6) | 0.485 (2) | 0.6188 (7) | 0.174 (11) | 0.704 (9) |
Zn2A | 0.4200 (1) | −0.1221 (3) | 0.40637 (15) | 0.0481 (7) | 0.817 (13) |
I21A | 0.38027 (8) | −0.22876 (10) | 0.4500 (1) | 0.0634 (5) | 0.817 (13) |
I12A | 0.3530 (4) | 0.3361 (4) | 0.80835 (15) | 0.0843 (15) | 0.65 (3) |
I11A | 0.2646 (3) | 0.2764 (5) | 0.6885 (3) | 0.0651 (12) | 0.65 (3) |
I22A | 0.4752 (1) | −0.16386 (17) | 0.35689 (5) | 0.0686 (6) | 0.817 (13) |
I31A | 0.63232 (7) | 0.75208 (18) | 0.56558 (7) | 0.0562 (7) | 0.72 (2) |
I32A | 0.67681 (12) | 0.5987 (2) | 0.45282 (13) | 0.0667 (7) | 0.72 (2) |
I11B | 0.2563 (5) | 0.2768 (8) | 0.6799 (5) | 0.0617 (17) | 0.35 (3) |
I12B | 0.3652 (2) | 0.3442 (4) | 0.8103 (3) | 0.0629 (12) | 0.35 (3) |
I21B | 0.3970 (8) | −0.2240 (4) | 0.4372 (5) | 0.082 (4) | 0.183 (13) |
Zn2B | 0.4314 (8) | −0.1042 (10) | 0.3990 (7) | 0.057 (4) | 0.183 (13) |
I22B | 0.4916 (7) | −0.1374 (12) | 0.3538 (3) | 0.090 (4) | 0.183 (13) |
I31B | 0.6294 (2) | 0.7430 (5) | 0.5626 (3) | 0.120 (5) | 0.28 (2) |
I32B | 0.6796 (3) | 0.5788 (16) | 0.4506 (4) | 0.101 (3) | 0.28 (2) |
C401 | 0.5095 (11) | 0.5038 (19) | 0.7557 (19) | 0.182 (15) | 0.5 |
C402 | 0.4772 (14) | 0.485 (2) | 0.779 (2) | 0.174 (16) | 0.5 |
H402 | 0.4629 | 0.5296 | 0.7932 | 0.209* | 0.5 |
C403 | 0.4666 (17) | 0.399 (2) | 0.780 (2) | 0.168 (16) | 0.5 |
H403 | 0.4474 | 0.3816 | 0.7999 | 0.201* | 0.5 |
C404 | 0.4821 (17) | 0.336 (2) | 0.754 (2) | 0.190 (16) | 0.5 |
C405 | 0.5162 (19) | 0.357 (2) | 0.731 (2) | 0.177 (16) | 0.5 |
H405 | 0.5296 | 0.3138 | 0.7152 | 0.213* | 0.5 |
C406 | 0.5290 (13) | 0.442 (2) | 0.7328 (18) | 0.158 (15) | 0.5 |
H406 | 0.5518 | 0.4579 | 0.7177 | 0.190* | 0.5 |
N407 | 0.5276 (11) | 0.592 (2) | 0.760 (2) | 0.226 (17) | 0.5 |
O408 | 0.5070 (14) | 0.643 (3) | 0.781 (2) | 0.30 (3) | 0.5 |
O409 | 0.5634 (10) | 0.603 (2) | 0.7519 (15) | 0.25 (2) | 0.5 |
C410 | 0.4636 (18) | 0.249 (3) | 0.7472 (19) | 0.25 (2) | 0.5 |
H410 | 0.4414 | 0.2440 | 0.7222 | 0.296* | 0.5 |
O411 | 0.473 (2) | 0.182 (3) | 0.769 (3) | 0.40 (4) | 0.5 |
C90A | 0.7236 (16) | 0.273 (3) | 0.4553 (11) | 0.14 (2) | 0.296 (9) |
H90A | 0.7115 | 0.3164 | 0.4319 | 0.166* | 0.296 (9) |
H90B | 0.7133 | 0.2138 | 0.4449 | 0.166* | 0.296 (9) |
C91A | 0.7116 (15) | 0.294 (4) | 0.5029 (18) | 0.20 (2) | 0.296 (9) |
H91A | 0.6810 | 0.2960 | 0.5006 | 0.242* | 0.296 (9) |
H91B | 0.7226 | 0.3526 | 0.5131 | 0.242* | 0.296 (9) |
C92A | 0.7290 (17) | 0.225 (5) | 0.5390 (18) | 0.23 (3) | 0.296 (9) |
H92A | 0.7195 | 0.2368 | 0.5692 | 0.270* | 0.296 (9) |
H92B | 0.7190 | 0.1657 | 0.5284 | 0.270* | 0.296 (9) |
C90B | 0.7901 (13) | 0.210 (2) | 0.5356 (14) | 0.30 (2) | 0.704 (9) |
H90C | 0.7752 | 0.2663 | 0.5300 | 0.357* | 0.704 (9) |
H90D | 0.7753 | 0.1635 | 0.5159 | 0.357* | 0.704 (9) |
C91B | 0.8367 (14) | 0.217 (4) | 0.5289 (14) | 0.37 (2) | 0.704 (9) |
H91C | 0.8463 | 0.1594 | 0.5192 | 0.446* | 0.704 (9) |
H91D | 0.8392 | 0.2597 | 0.5038 | 0.446* | 0.704 (9) |
C92B | 0.8650 (17) | 0.247 (4) | 0.574 (2) | 0.41 (3) | 0.704 (9) |
H92C | 0.8509 | 0.2931 | 0.5897 | 0.491* | 0.704 (9) |
H92D | 0.8911 | 0.2718 | 0.5658 | 0.491* | 0.704 (9) |
C93B | 0.8752 (16) | 0.167 (4) | 0.6075 (18) | 0.36 (2) | 0.704 (9) |
H93C | 0.8979 | 0.1304 | 0.5985 | 0.429* | 0.704 (9) |
H93D | 0.8824 | 0.1859 | 0.6403 | 0.429* | 0.704 (9) |
C94B | 0.833 (2) | 0.121 (3) | 0.5988 (18) | 0.36 (2) | 0.704 (9) |
H94C | 0.8296 | 0.0867 | 0.6269 | 0.438* | 0.704 (9) |
H94D | 0.8335 | 0.0787 | 0.5728 | 0.438* | 0.704 (9) |
C95B | 0.7970 (15) | 0.185 (4) | 0.5871 (14) | 0.34 (2) | 0.704 (9) |
H95C | 0.7715 | 0.1574 | 0.5952 | 0.409* | 0.704 (9) |
H95D | 0.8026 | 0.2384 | 0.6062 | 0.409* | 0.704 (9) |
C90C | 0.936 (2) | 0.170 (4) | 0.623 (2) | 0.16 (2) | 0.296 (9) |
H90E | 0.9232 | 0.1186 | 0.6061 | 0.186* | 0.296 (9) |
H90F | 0.9250 | 0.1744 | 0.6534 | 0.186* | 0.296 (9) |
C91C | 0.984 (2) | 0.162 (4) | 0.631 (3) | 0.18 (2) | 0.296 (9) |
H91E | 0.9919 | 0.1091 | 0.6501 | 0.219* | 0.296 (9) |
H91F | 0.9940 | 0.1567 | 0.6012 | 0.219* | 0.296 (9) |
C92C | 1.002 (2) | 0.244 (6) | 0.657 (3) | 0.22 (3) | 0.296 (9) |
H92E | 1.0327 | 0.2393 | 0.6614 | 0.260* | 0.296 (9) |
H92F | 0.9936 | 0.2451 | 0.6886 | 0.260* | 0.296 (9) |
C93C | 0.989 (3) | 0.330 (5) | 0.632 (3) | 0.23 (3) | 0.296 (9) |
H93E | 1.0007 | 0.3331 | 0.6027 | 0.279* | 0.296 (9) |
H93F | 1.0001 | 0.3801 | 0.6520 | 0.279* | 0.296 (9) |
C94C | 0.941 (3) | 0.337 (4) | 0.622 (3) | 0.21 (2) | 0.296 (9) |
H94E | 0.9294 | 0.3399 | 0.6515 | 0.254* | 0.296 (9) |
H94F | 0.9329 | 0.3897 | 0.6034 | 0.254* | 0.296 (9) |
C95C | 0.926 (2) | 0.254 (5) | 0.595 (2) | 0.17 (2) | 0.296 (9) |
H95E | 0.8952 | 0.2580 | 0.5855 | 0.209* | 0.296 (9) |
H95F | 0.9386 | 0.2504 | 0.5660 | 0.209* | 0.296 (9) |
U11 | U22 | U33 | U12 | U13 | U23 | |
Zn1 | 0.0741 (7) | 0.0266 (5) | 0.0715 (7) | 0.0106 (5) | 0.0220 (6) | 0.0017 (5) |
Zn3 | 0.0443 (5) | 0.0396 (5) | 0.0546 (6) | 0.0006 (4) | −0.0160 (4) | 0.0057 (4) |
N101 | 0.059 (4) | 0.040 (4) | 0.065 (4) | 0.007 (3) | 0.014 (3) | −0.004 (3) |
C102 | 0.080 (7) | 0.038 (4) | 0.093 (7) | 0.007 (4) | 0.030 (6) | 0.002 (4) |
C103 | 0.076 (6) | 0.033 (4) | 0.086 (7) | 0.011 (4) | 0.018 (5) | −0.007 (4) |
C104 | 0.043 (4) | 0.040 (4) | 0.062 (5) | 0.007 (3) | −0.002 (3) | 0.001 (3) |
C105 | 0.050 (4) | 0.049 (5) | 0.068 (5) | −0.007 (4) | 0.002 (4) | −0.008 (4) |
C106 | 0.058 (5) | 0.045 (4) | 0.071 (5) | −0.006 (4) | 0.007 (4) | −0.014 (4) |
N111 | 0.055 (4) | 0.039 (3) | 0.058 (4) | 0.007 (3) | −0.018 (3) | −0.002 (3) |
C112 | 0.048 (4) | 0.047 (4) | 0.063 (5) | 0.003 (3) | −0.006 (4) | −0.006 (4) |
C113 | 0.048 (4) | 0.045 (4) | 0.057 (4) | 0.004 (3) | −0.005 (3) | −0.003 (3) |
C114 | 0.040 (3) | 0.046 (4) | 0.046 (4) | 0.010 (3) | −0.018 (3) | −0.002 (3) |
C115 | 0.043 (4) | 0.046 (4) | 0.056 (4) | 0.007 (3) | −0.014 (3) | −0.006 (3) |
C116 | 0.058 (5) | 0.050 (5) | 0.053 (4) | 0.015 (4) | −0.013 (4) | −0.015 (4) |
N121 | 0.041 (3) | 0.053 (4) | 0.057 (4) | −0.003 (3) | −0.014 (3) | −0.010 (3) |
C122 | 0.058 (4) | 0.037 (4) | 0.045 (4) | 0.002 (3) | −0.005 (3) | 0.004 (3) |
C123 | 0.065 (5) | 0.034 (4) | 0.049 (4) | −0.004 (3) | −0.013 (4) | 0.001 (3) |
C124 | 0.039 (4) | 0.044 (4) | 0.055 (4) | −0.003 (3) | −0.012 (3) | −0.004 (3) |
C125 | 0.057 (5) | 0.103 (9) | 0.081 (7) | −0.034 (6) | 0.021 (5) | −0.041 (7) |
C126 | 0.060 (6) | 0.103 (9) | 0.082 (7) | −0.029 (6) | 0.006 (5) | −0.047 (7) |
C131 | 0.037 (3) | 0.045 (4) | 0.051 (4) | 0.006 (3) | −0.009 (3) | −0.002 (3) |
N132 | 0.036 (3) | 0.042 (3) | 0.055 (4) | 0.005 (3) | −0.010 (3) | −0.004 (3) |
C133 | 0.033 (3) | 0.045 (4) | 0.047 (4) | 0.008 (3) | −0.014 (3) | 0.000 (3) |
N134 | 0.034 (3) | 0.053 (4) | 0.051 (3) | 0.001 (3) | −0.011 (3) | −0.004 (3) |
C135 | 0.038 (3) | 0.042 (4) | 0.050 (4) | 0.006 (3) | −0.012 (3) | 0.000 (3) |
N136 | 0.039 (3) | 0.039 (3) | 0.056 (4) | 0.006 (3) | −0.007 (3) | −0.004 (3) |
N141 | 0.043 (3) | 0.034 (3) | 0.051 (3) | −0.003 (2) | −0.014 (3) | 0.003 (3) |
C142 | 0.056 (4) | 0.020 (3) | 0.071 (5) | 0.000 (3) | −0.017 (4) | −0.002 (3) |
C143 | 0.052 (4) | 0.030 (3) | 0.056 (4) | −0.003 (3) | −0.022 (3) | −0.002 (3) |
C144 | 0.042 (3) | 0.026 (3) | 0.051 (4) | −0.002 (3) | −0.010 (3) | 0.001 (3) |
C145 | 0.064 (5) | 0.034 (4) | 0.051 (4) | −0.001 (3) | −0.017 (4) | −0.004 (3) |
C146 | 0.070 (5) | 0.031 (4) | 0.053 (4) | −0.001 (3) | −0.021 (4) | 0.000 (3) |
N151 | 0.063 (4) | 0.023 (3) | 0.061 (4) | 0.005 (3) | 0.001 (3) | 0.002 (3) |
C152 | 0.063 (5) | 0.031 (4) | 0.072 (5) | 0.006 (4) | −0.015 (4) | 0.000 (4) |
C153 | 0.065 (5) | 0.025 (4) | 0.077 (6) | 0.004 (3) | −0.022 (4) | −0.001 (3) |
C154 | 0.052 (4) | 0.027 (3) | 0.051 (4) | 0.005 (3) | −0.006 (3) | 0.004 (3) |
C155 | 0.074 (5) | 0.029 (4) | 0.054 (4) | 0.006 (4) | −0.017 (4) | −0.001 (3) |
C156 | 0.080 (6) | 0.031 (4) | 0.058 (5) | 0.016 (4) | −0.016 (4) | 0.000 (3) |
N161 | 0.066 (4) | 0.029 (3) | 0.062 (4) | −0.012 (3) | −0.030 (3) | 0.009 (3) |
C162 | 0.112 (9) | 0.025 (4) | 0.098 (7) | −0.016 (5) | −0.066 (7) | 0.019 (4) |
C163 | 0.083 (6) | 0.033 (4) | 0.072 (6) | −0.006 (4) | −0.042 (5) | 0.011 (4) |
C164 | 0.043 (3) | 0.026 (3) | 0.049 (4) | −0.004 (3) | −0.013 (3) | −0.001 (3) |
C165 | 0.051 (4) | 0.028 (3) | 0.051 (4) | −0.009 (3) | −0.014 (3) | 0.004 (3) |
C166 | 0.056 (4) | 0.030 (3) | 0.051 (4) | −0.009 (3) | −0.018 (3) | 0.006 (3) |
C171 | 0.041 (3) | 0.030 (3) | 0.048 (4) | −0.002 (3) | −0.008 (3) | 0.001 (3) |
N172 | 0.043 (3) | 0.030 (3) | 0.046 (3) | 0.001 (2) | −0.007 (2) | 0.002 (2) |
C173 | 0.045 (4) | 0.021 (3) | 0.052 (4) | 0.001 (3) | −0.004 (3) | 0.000 (3) |
N174 | 0.045 (3) | 0.027 (3) | 0.049 (3) | 0.004 (2) | −0.008 (3) | 0.005 (2) |
C175 | 0.042 (3) | 0.025 (3) | 0.045 (3) | −0.006 (3) | −0.006 (3) | 0.004 (3) |
N176 | 0.046 (3) | 0.025 (3) | 0.048 (3) | −0.004 (2) | −0.011 (3) | 0.000 (2) |
C201 | 0.055 (5) | 0.071 (7) | 0.074 (6) | −0.013 (5) | 0.009 (4) | 0.011 (5) |
C202 | 0.068 (6) | 0.056 (6) | 0.085 (7) | −0.003 (5) | 0.000 (5) | 0.000 (5) |
C203 | 0.077 (6) | 0.046 (5) | 0.089 (7) | 0.000 (5) | −0.004 (6) | 0.009 (5) |
C204 | 0.051 (5) | 0.060 (6) | 0.078 (6) | −0.007 (4) | 0.007 (4) | −0.002 (5) |
C205 | 0.068 (6) | 0.071 (7) | 0.081 (7) | −0.005 (5) | 0.011 (5) | −0.013 (6) |
C206 | 0.075 (7) | 0.084 (8) | 0.082 (7) | −0.007 (6) | 0.011 (6) | 0.001 (6) |
N207 | 0.065 (5) | 0.056 (5) | 0.092 (6) | −0.008 (4) | 0.015 (4) | 0.003 (5) |
O208 | 0.115 (7) | 0.067 (5) | 0.076 (5) | −0.018 (5) | −0.001 (5) | 0.001 (4) |
O209 | 0.080 (5) | 0.061 (5) | 0.097 (6) | 0.002 (4) | 0.020 (4) | 0.023 (4) |
C210 | 0.056 (6) | 0.086 (8) | 0.091 (8) | −0.016 (5) | 0.002 (5) | 0.007 (7) |
O211 | 0.078 (5) | 0.123 (8) | 0.072 (5) | −0.009 (5) | 0.001 (4) | −0.022 (5) |
C301 | 0.078 (12) | 0.21 (3) | 0.137 (17) | 0.004 (15) | −0.005 (13) | −0.053 (18) |
C302 | 0.050 (9) | 0.16 (2) | 0.16 (2) | −0.011 (12) | 0.028 (12) | −0.019 (19) |
C305 | 0.072 (12) | 0.26 (4) | 0.089 (14) | −0.013 (18) | −0.002 (11) | −0.05 (2) |
C304 | 0.053 (10) | 0.23 (3) | 0.141 (14) | −0.030 (15) | 0.001 (10) | 0.022 (17) |
C303 | 0.13 (2) | 0.18 (4) | 0.13 (2) | −0.05 (2) | −0.024 (19) | 0.01 (2) |
C306 | 0.120 (19) | 0.19 (3) | 0.123 (19) | 0.02 (2) | −0.009 (16) | −0.03 (2) |
N307 | 0.117 (19) | 0.29 (4) | 0.14 (2) | 0.03 (2) | −0.007 (17) | −0.04 (2) |
O308 | 0.119 (16) | 0.43 (5) | 0.150 (19) | 0.04 (2) | −0.034 (14) | −0.14 (3) |
O309 | 0.18 (3) | 0.41 (6) | 0.16 (2) | −0.02 (4) | 0.03 (2) | −0.06 (3) |
C310 | 0.085 (15) | 0.25 (3) | 0.144 (13) | −0.040 (16) | −0.007 (11) | 0.033 (17) |
O311 | 0.086 (10) | 0.29 (3) | 0.137 (12) | −0.074 (15) | −0.001 (9) | 0.028 (15) |
Zn2A | 0.0521 (13) | 0.0255 (14) | 0.0582 (13) | 0.0031 (8) | −0.0208 (9) | −0.0005 (9) |
I21A | 0.0723 (9) | 0.0291 (4) | 0.0826 (8) | −0.0021 (4) | −0.0100 (7) | 0.0069 (4) |
I12A | 0.121 (4) | 0.0656 (17) | 0.0689 (12) | 0.0539 (18) | 0.0239 (15) | 0.0222 (10) |
I11A | 0.061 (2) | 0.0354 (9) | 0.104 (3) | −0.0112 (11) | 0.0271 (19) | −0.0191 (14) |
I22A | 0.0603 (10) | 0.0628 (8) | 0.0746 (6) | 0.0210 (7) | −0.0180 (5) | −0.0106 (5) |
I31A | 0.0573 (9) | 0.0353 (7) | 0.0673 (11) | 0.0115 (5) | −0.0203 (8) | −0.0077 (5) |
I32A | 0.0605 (13) | 0.0783 (16) | 0.0566 (8) | 0.0029 (6) | −0.0068 (8) | 0.0092 (6) |
I11B | 0.065 (4) | 0.0284 (14) | 0.093 (3) | −0.006 (2) | 0.015 (3) | −0.0079 (17) |
I12B | 0.069 (2) | 0.0294 (18) | 0.087 (2) | 0.009 (2) | −0.0029 (18) | 0.0124 (10) |
I21B | 0.110 (9) | 0.038 (2) | 0.085 (4) | −0.002 (3) | −0.028 (5) | 0.023 (2) |
Zn2B | 0.078 (10) | 0.019 (5) | 0.063 (6) | 0.011 (5) | −0.028 (7) | 0.005 (4) |
I22B | 0.081 (7) | 0.086 (6) | 0.092 (3) | 0.030 (6) | −0.024 (4) | −0.018 (3) |
I31B | 0.125 (6) | 0.0268 (19) | 0.171 (9) | 0.0033 (18) | −0.107 (7) | 0.003 (2) |
I32B | 0.048 (2) | 0.192 (9) | 0.062 (3) | 0.009 (5) | 0.0101 (19) | 0.038 (5) |
C401 | 0.13 (3) | 0.11 (2) | 0.28 (4) | 0.007 (19) | −0.07 (3) | 0.00 (3) |
C402 | 0.11 (2) | 0.14 (3) | 0.25 (4) | −0.01 (2) | −0.03 (3) | 0.03 (3) |
C403 | 0.15 (3) | 0.13 (3) | 0.21 (3) | −0.02 (3) | −0.03 (3) | 0.06 (3) |
C404 | 0.20 (3) | 0.15 (3) | 0.19 (3) | −0.03 (3) | −0.07 (3) | 0.09 (3) |
C405 | 0.18 (3) | 0.12 (3) | 0.21 (4) | −0.02 (3) | −0.05 (3) | 0.02 (3) |
C406 | 0.13 (3) | 0.10 (3) | 0.22 (3) | −0.01 (2) | −0.07 (2) | 0.01 (2) |
N407 | 0.15 (3) | 0.11 (2) | 0.38 (4) | 0.02 (2) | −0.08 (3) | −0.02 (3) |
O408 | 0.22 (4) | 0.16 (3) | 0.49 (7) | 0.05 (3) | −0.09 (5) | −0.13 (4) |
O409 | 0.13 (3) | 0.11 (3) | 0.48 (6) | −0.01 (2) | −0.05 (4) | −0.02 (4) |
C410 | 0.24 (4) | 0.24 (4) | 0.23 (4) | −0.03 (4) | −0.06 (4) | 0.15 (3) |
O411 | 0.38 (7) | 0.37 (7) | 0.39 (7) | 0.02 (6) | −0.10 (6) | 0.18 (6) |
C90A | 0.24 (5) | 0.05 (2) | 0.16 (4) | −0.04 (3) | 0.15 (4) | −0.06 (2) |
C91A | 0.30 (5) | 0.10 (3) | 0.21 (4) | −0.06 (4) | 0.05 (4) | −0.02 (3) |
C92A | 0.32 (6) | 0.12 (4) | 0.23 (5) | −0.05 (5) | 0.02 (5) | −0.04 (4) |
C90B | 0.49 (4) | 0.15 (2) | 0.33 (3) | −0.18 (3) | 0.33 (3) | −0.17 (2) |
C91B | 0.54 (5) | 0.25 (3) | 0.37 (4) | −0.11 (3) | 0.21 (4) | −0.20 (3) |
C92B | 0.57 (5) | 0.30 (4) | 0.39 (4) | −0.06 (4) | 0.19 (4) | −0.17 (3) |
C93B | 0.56 (5) | 0.22 (4) | 0.34 (4) | −0.09 (4) | 0.23 (4) | −0.15 (3) |
C94B | 0.55 (5) | 0.24 (4) | 0.35 (4) | −0.07 (3) | 0.26 (4) | −0.15 (3) |
C95B | 0.54 (5) | 0.20 (3) | 0.35 (4) | −0.11 (3) | 0.27 (4) | −0.15 (3) |
C90C | 0.19 (4) | 0.15 (4) | 0.13 (3) | 0.01 (3) | 0.03 (3) | −0.08 (3) |
C91C | 0.23 (4) | 0.18 (4) | 0.14 (3) | 0.01 (4) | 0.02 (4) | −0.06 (3) |
C92C | 0.24 (4) | 0.21 (4) | 0.19 (4) | 0.01 (4) | 0.02 (4) | −0.02 (4) |
C93C | 0.24 (4) | 0.25 (4) | 0.22 (4) | 0.00 (4) | 0.04 (4) | −0.02 (4) |
C94C | 0.21 (4) | 0.24 (4) | 0.20 (4) | 0.00 (4) | 0.05 (4) | −0.05 (4) |
C95C | 0.19 (4) | 0.20 (4) | 0.14 (3) | −0.01 (4) | 0.04 (3) | −0.08 (3) |
Zn1—N151i | 2.054 (6) | C202—C203 | 1.358 (16) |
Zn1—N101 | 2.064 (8) | C202—H202 | 0.9500 |
Zn1—I11A | 2.453 (8) | C203—C204 | 1.376 (15) |
Zn1—I12A | 2.487 (6) | C203—H203 | 0.9500 |
Zn1—I12B | 2.648 (7) | C204—C205 | 1.401 (16) |
Zn1—I11B | 2.731 (15) | C204—C210 | 1.465 (16) |
Zn3—N141 | 2.064 (6) | C205—C206 | 1.360 (17) |
Zn3—N121 | 2.077 (7) | C205—H205 | 0.9500 |
Zn3—I31B | 2.454 (9) | C206—H206 | 0.9500 |
Zn3—I32A | 2.495 (4) | N207—O208 | 1.229 (12) |
Zn3—I31A | 2.585 (3) | N207—O209 | 1.233 (12) |
Zn3—I32B | 2.628 (13) | C210—O211 | 1.214 (15) |
N101—C106 | 1.327 (12) | C210—H210 | 0.9500 |
N101—C102 | 1.345 (12) | C301—C302 | 1.35 (2) |
C102—C103 | 1.384 (15) | C301—C306 | 1.36 (2) |
C102—H102 | 0.9500 | C301—N307 | 1.47 (2) |
C103—C104 | 1.379 (14) | C302—C305 | 1.37 (2) |
C103—H103 | 0.9500 | C302—H302 | 0.9500 |
C104—C105 | 1.381 (13) | C305—C304 | 1.36 (2) |
C104—C131 | 1.477 (12) | C305—H305 | 0.9500 |
C105—C106 | 1.375 (14) | C304—C303 | 1.42 (2) |
C105—H105 | 0.9500 | C304—C310 | 1.44 (2) |
C106—H106 | 0.9500 | C303—C306 | 1.35 (2) |
N111—C112 | 1.322 (13) | C303—H303 | 0.9500 |
N111—C116 | 1.350 (14) | C306—H306 | 0.9500 |
N111—Zn2B | 1.969 (19) | N307—O308 | 1.23 (2) |
N111—Zn2A | 2.093 (8) | N307—O309 | 1.25 (2) |
C112—C113 | 1.373 (12) | C310—O311 | 1.19 (2) |
C112—H112 | 0.9500 | C310—H310 | 0.9500 |
C113—C114 | 1.378 (13) | Zn2A—N161iv | 2.084 (7) |
C113—H113 | 0.9500 | Zn2A—I21A | 2.531 (3) |
C114—C115 | 1.372 (13) | Zn2A—I22A | 2.542 (4) |
C114—C133 | 1.512 (11) | I21B—Zn2B | 2.487 (14) |
C115—C116 | 1.395 (12) | Zn2B—N161iv | 2.079 (19) |
C115—H115 | 0.9500 | Zn2B—I22B | 2.56 (2) |
C116—H116 | 0.9500 | C401—C402 | 1.36 (2) |
N121—C126 | 1.298 (14) | C401—C406 | 1.37 (2) |
N121—C122 | 1.347 (11) | C401—N407 | 1.47 (2) |
C122—C123 | 1.394 (12) | C402—C403 | 1.37 (2) |
C122—H122 | 0.9500 | C402—H402 | 0.9500 |
C123—C124 | 1.365 (13) | C403—C404 | 1.36 (2) |
C123—H123 | 0.9500 | C403—H403 | 0.9500 |
C124—C125 | 1.388 (13) | C404—C405 | 1.41 (2) |
C124—C135 | 1.469 (12) | C404—C410 | 1.45 (2) |
C125—C126 | 1.386 (16) | C405—C406 | 1.35 (2) |
C125—H125 | 0.9500 | C405—H405 | 0.9500 |
C126—H126 | 0.9500 | C406—H406 | 0.9500 |
C131—N132 | 1.323 (11) | N407—O408 | 1.23 (2) |
C131—N136 | 1.334 (11) | N407—O409 | 1.24 (2) |
N132—C133 | 1.332 (11) | C410—O411 | 1.20 (2) |
C133—N134 | 1.330 (11) | C410—H410 | 0.9500 |
N134—C135 | 1.347 (11) | C90A—C91A | 1.53 (2) |
C135—N136 | 1.335 (11) | C90A—C92Av | 1.53 (2) |
N141—C146 | 1.340 (11) | C90A—H90A | 0.9900 |
N141—C142 | 1.343 (10) | C90A—H90B | 0.9900 |
C142—C143 | 1.372 (11) | C91A—C92A | 1.54 (2) |
C142—H142 | 0.9500 | C91A—H91A | 0.9900 |
C143—C144 | 1.368 (10) | C91A—H91B | 0.9900 |
C143—H143 | 0.9500 | C92A—C90Av | 1.53 (2) |
C144—C145 | 1.390 (10) | C92A—H92A | 0.9900 |
C144—C171 | 1.480 (10) | C92A—H92B | 0.9900 |
C145—C146 | 1.384 (11) | C90B—C95B | 1.526 (19) |
C145—H145 | 0.9500 | C90B—C91B | 1.56 (2) |
C146—H146 | 0.9500 | C90B—H90C | 0.9900 |
N151—C152 | 1.334 (11) | C90B—H90D | 0.9900 |
N151—C156 | 1.335 (12) | C91B—C92B | 1.55 (2) |
N151—Zn1ii | 2.054 (6) | C91B—H91C | 0.9900 |
C152—C153 | 1.389 (11) | C91B—H91D | 0.9900 |
C152—H152 | 0.9500 | C92B—C93B | 1.56 (2) |
C153—C154 | 1.388 (12) | C92B—H92C | 0.9900 |
C153—H153 | 0.9500 | C92B—H92D | 0.9900 |
C154—C155 | 1.381 (11) | C93B—C94B | 1.52 (2) |
C154—C173 | 1.486 (9) | C93B—H93C | 0.9900 |
C155—C156 | 1.362 (11) | C93B—H93D | 0.9900 |
C155—H155 | 0.9500 | C94B—C95B | 1.537 (19) |
C156—H156 | 0.9500 | C94B—H94C | 0.9900 |
N161—C162 | 1.329 (11) | C94B—H94D | 0.9900 |
N161—C166 | 1.331 (10) | C95B—H95C | 0.9900 |
N161—Zn2Biii | 2.079 (19) | C95B—H95D | 0.9900 |
N161—Zn2Aiii | 2.084 (7) | C90C—C95C | 1.53 (2) |
C162—C163 | 1.389 (13) | C90C—C91C | 1.54 (2) |
C162—H162 | 0.9500 | C90C—H90E | 0.9900 |
C163—C164 | 1.370 (11) | C90C—H90F | 0.9900 |
C163—H163 | 0.9500 | C91C—C92C | 1.53 (2) |
C164—C165 | 1.373 (10) | C91C—H91E | 0.9900 |
C164—C175 | 1.475 (9) | C91C—H91F | 0.9900 |
C165—C166 | 1.380 (10) | C92C—C93C | 1.53 (2) |
C165—H165 | 0.9500 | C92C—H92E | 0.9900 |
C166—H166 | 0.9500 | C92C—H92F | 0.9900 |
C171—N176 | 1.339 (9) | C93C—C94C | 1.54 (2) |
C171—N172 | 1.352 (10) | C93C—H93E | 0.9900 |
N172—C173 | 1.340 (9) | C93C—H93F | 0.9900 |
C173—N174 | 1.309 (10) | C94C—C95C | 1.54 (2) |
N174—C175 | 1.360 (9) | C94C—H94E | 0.9900 |
C175—N176 | 1.327 (9) | C94C—H94F | 0.9900 |
C201—C202 | 1.358 (15) | C95C—H95E | 0.9900 |
C201—C206 | 1.381 (17) | C95C—H95F | 0.9900 |
C201—N207 | 1.456 (14) | ||
N151i—Zn1—N101 | 102.6 (3) | C204—C203—H203 | 118.7 |
N151i—Zn1—I11A | 112.7 (3) | C203—C204—C205 | 118.3 (10) |
N101—Zn1—I11A | 103.3 (3) | C203—C204—C210 | 122.3 (11) |
N151i—Zn1—I12A | 106.6 (3) | C205—C204—C210 | 119.3 (10) |
N101—Zn1—I12A | 110.2 (3) | C206—C205—C204 | 119.4 (11) |
I11A—Zn1—I12A | 120.1 (5) | C206—C205—H205 | 120.3 |
N151i—Zn1—I12B | 104.6 (2) | C204—C205—H205 | 120.3 |
N101—Zn1—I12B | 103.1 (3) | C205—C206—C201 | 119.9 (13) |
N151i—Zn1—I11B | 108.8 (3) | C205—C206—H206 | 120.1 |
N101—Zn1—I11B | 102.7 (4) | C201—C206—H206 | 120.1 |
I12B—Zn1—I11B | 131.6 (3) | O208—N207—O209 | 121.9 (11) |
N141—Zn3—N121 | 97.6 (3) | O208—N207—C201 | 118.6 (9) |
N141—Zn3—I31B | 107.3 (3) | O209—N207—C201 | 119.4 (10) |
N121—Zn3—I31B | 103.8 (3) | O211—C210—C204 | 124.3 (13) |
N141—Zn3—I32A | 109.8 (2) | O211—C210—H210 | 117.8 |
N121—Zn3—I32A | 112.9 (2) | C204—C210—H210 | 117.8 |
N141—Zn3—I31A | 105.6 (2) | C302—C301—C306 | 124 (2) |
N121—Zn3—I31A | 106.4 (2) | C302—C301—N307 | 117.2 (19) |
I32A—Zn3—I31A | 121.62 (10) | C306—C301—N307 | 119 (2) |
N141—Zn3—I32B | 105.1 (4) | C301—C302—C305 | 115 (2) |
N121—Zn3—I32B | 109.6 (4) | C301—C302—H302 | 122.6 |
I31B—Zn3—I32B | 129.1 (5) | C305—C302—H302 | 122.6 |
C106—N101—C102 | 118.8 (8) | C304—C305—C302 | 123 (2) |
C106—N101—Zn1 | 124.2 (6) | C304—C305—H305 | 118.4 |
C102—N101—Zn1 | 117.0 (7) | C302—C305—H305 | 118.4 |
N101—C102—C103 | 121.8 (9) | C305—C304—C303 | 119.6 (19) |
N101—C102—H102 | 119.1 | C305—C304—C310 | 124 (2) |
C103—C102—H102 | 119.1 | C303—C304—C310 | 116 (2) |
C104—C103—C102 | 119.1 (9) | C306—C303—C304 | 116 (2) |
C104—C103—H103 | 120.5 | C306—C303—H303 | 122.1 |
C102—C103—H103 | 120.5 | C304—C303—H303 | 122.1 |
C103—C104—C105 | 118.4 (9) | C303—C306—C301 | 121 (2) |
C103—C104—C131 | 119.4 (8) | C303—C306—H306 | 119.3 |
C105—C104—C131 | 122.1 (8) | C301—C306—H306 | 119.3 |
C106—C105—C104 | 119.4 (9) | O308—N307—O309 | 124 (3) |
C106—C105—H105 | 120.3 | O308—N307—C301 | 110 (2) |
C104—C105—H105 | 120.3 | O309—N307—C301 | 125 (2) |
N101—C106—C105 | 122.3 (8) | O311—C310—C304 | 129 (3) |
N101—C106—H106 | 118.9 | O311—C310—H310 | 115.6 |
C105—C106—H106 | 118.9 | C304—C310—H310 | 115.6 |
C112—N111—C116 | 118.0 (8) | N161iv—Zn2A—N111 | 97.6 (3) |
C112—N111—Zn2B | 131.8 (10) | N161iv—Zn2A—I21A | 111.1 (3) |
C116—N111—Zn2B | 108.9 (10) | N111—Zn2A—I21A | 110.1 (3) |
C112—N111—Zn2A | 117.5 (6) | N161iv—Zn2A—I22A | 101.0 (3) |
C116—N111—Zn2A | 123.5 (6) | N111—Zn2A—I22A | 108.0 (3) |
N111—C112—C113 | 123.6 (9) | I21A—Zn2A—I22A | 125.31 (16) |
N111—C112—H112 | 118.2 | N111—Zn2B—N161iv | 101.8 (8) |
C113—C112—H112 | 118.2 | N111—Zn2B—I21B | 101.4 (9) |
C112—C113—C114 | 118.7 (9) | N161iv—Zn2B—I21B | 99.9 (8) |
C112—C113—H113 | 120.7 | N111—Zn2B—I22B | 115.9 (8) |
C114—C113—H113 | 120.7 | N161iv—Zn2B—I22B | 114.3 (9) |
C115—C114—C113 | 119.1 (8) | I21B—Zn2B—I22B | 120.8 (7) |
C115—C114—C133 | 121.4 (8) | C402—C401—C406 | 123 (2) |
C113—C114—C133 | 119.4 (8) | C402—C401—N407 | 118 (2) |
C114—C115—C116 | 118.8 (9) | C406—C401—N407 | 118 (2) |
C114—C115—H115 | 120.6 | C401—C402—C403 | 115 (2) |
C116—C115—H115 | 120.6 | C401—C402—H402 | 122.3 |
N111—C116—C115 | 121.8 (9) | C403—C402—H402 | 122.3 |
N111—C116—H116 | 119.1 | C404—C403—C402 | 124 (3) |
C115—C116—H116 | 119.1 | C404—C403—H403 | 118.2 |
C126—N121—C122 | 118.1 (8) | C402—C403—H403 | 118.2 |
C126—N121—Zn3 | 118.6 (6) | C403—C404—C405 | 118 (2) |
C122—N121—Zn3 | 123.0 (6) | C403—C404—C410 | 123 (3) |
N121—C122—C123 | 121.3 (8) | C405—C404—C410 | 119 (3) |
N121—C122—H122 | 119.4 | C406—C405—C404 | 118 (2) |
C123—C122—H122 | 119.4 | C406—C405—H405 | 121.2 |
C124—C123—C122 | 120.2 (8) | C404—C405—H405 | 121.2 |
C124—C123—H123 | 119.9 | C405—C406—C401 | 121 (2) |
C122—C123—H123 | 119.9 | C405—C406—H406 | 119.5 |
C123—C124—C125 | 117.8 (8) | C401—C406—H406 | 119.5 |
C123—C124—C135 | 122.7 (7) | O408—N407—O409 | 127 (3) |
C125—C124—C135 | 119.5 (9) | O408—N407—C401 | 112 (2) |
C126—C125—C124 | 118.4 (10) | O409—N407—C401 | 119 (2) |
C126—C125—H125 | 120.8 | O411—C410—C404 | 129 (4) |
C124—C125—H125 | 120.8 | O411—C410—H410 | 115.4 |
N121—C126—C125 | 124.1 (10) | C404—C410—H410 | 115.4 |
N121—C126—H126 | 117.9 | C91A—C90A—C92Av | 106 (3) |
C125—C126—H126 | 117.9 | C91A—C90A—H90A | 110.4 |
N132—C131—N136 | 125.1 (8) | C92Av—C90A—H90A | 110.4 |
N132—C131—C104 | 116.1 (8) | C91A—C90A—H90B | 110.4 |
N136—C131—C104 | 118.8 (7) | C92Av—C90A—H90B | 110.4 |
C131—N132—C133 | 114.8 (7) | H90A—C90A—H90B | 108.6 |
N134—C133—N132 | 126.0 (7) | C90A—C91A—C92A | 111 (3) |
N134—C133—C114 | 118.5 (7) | C90A—C91A—H91A | 109.5 |
N132—C133—C114 | 115.5 (7) | C92A—C91A—H91A | 109.5 |
C133—N134—C135 | 114.2 (7) | C90A—C91A—H91B | 109.5 |
N136—C135—N134 | 124.5 (8) | C92A—C91A—H91B | 109.5 |
N136—C135—C124 | 117.1 (7) | H91A—C91A—H91B | 108.1 |
N134—C135—C124 | 118.3 (8) | C90Av—C92A—C91A | 109 (3) |
C131—N136—C135 | 115.4 (7) | C90Av—C92A—H92A | 109.9 |
C146—N141—C142 | 117.7 (7) | C91A—C92A—H92A | 109.9 |
C146—N141—Zn3 | 121.5 (5) | C90Av—C92A—H92B | 109.9 |
C142—N141—Zn3 | 120.8 (5) | C91A—C92A—H92B | 109.9 |
N141—C142—C143 | 122.4 (7) | H92A—C92A—H92B | 108.3 |
N141—C142—H142 | 118.8 | C95B—C90B—C91B | 98 (2) |
C143—C142—H142 | 118.8 | C95B—C90B—H90C | 112.2 |
C144—C143—C142 | 119.6 (7) | C91B—C90B—H90C | 112.2 |
C144—C143—H143 | 120.2 | C95B—C90B—H90D | 112.2 |
C142—C143—H143 | 120.2 | C91B—C90B—H90D | 112.2 |
C143—C144—C145 | 119.2 (7) | H90C—C90B—H90D | 109.8 |
C143—C144—C171 | 120.1 (7) | C92B—C91B—C90B | 113 (2) |
C145—C144—C171 | 120.6 (7) | C92B—C91B—H91C | 109.1 |
C146—C145—C144 | 117.6 (7) | C90B—C91B—H91C | 109.1 |
C146—C145—H145 | 121.2 | C92B—C91B—H91D | 109.1 |
C144—C145—H145 | 121.2 | C90B—C91B—H91D | 109.1 |
N141—C146—C145 | 123.4 (7) | H91C—C91B—H91D | 107.8 |
N141—C146—H146 | 118.3 | C91B—C92B—C93B | 110 (3) |
C145—C146—H146 | 118.3 | C91B—C92B—H92C | 109.6 |
C152—N151—C156 | 117.9 (7) | C93B—C92B—H92C | 109.6 |
C152—N151—Zn1ii | 123.5 (6) | C91B—C92B—H92D | 109.6 |
C156—N151—Zn1ii | 118.5 (6) | C93B—C92B—H92D | 109.6 |
N151—C152—C153 | 122.5 (8) | H92C—C92B—H92D | 108.2 |
N151—C152—H152 | 118.8 | C94B—C93B—C92B | 99 (2) |
C153—C152—H152 | 118.8 | C94B—C93B—H93C | 112.0 |
C154—C153—C152 | 119.0 (8) | C92B—C93B—H93C | 112.0 |
C154—C153—H153 | 120.5 | C94B—C93B—H93D | 112.0 |
C152—C153—H153 | 120.5 | C92B—C93B—H93D | 112.0 |
C155—C154—C153 | 117.6 (7) | H93C—C93B—H93D | 109.7 |
C155—C154—C173 | 119.3 (7) | C93B—C94B—C95B | 113 (2) |
C153—C154—C173 | 123.0 (7) | C93B—C94B—H94C | 109.1 |
C156—C155—C154 | 119.9 (8) | C95B—C94B—H94C | 109.1 |
C156—C155—H155 | 120.0 | C93B—C94B—H94D | 109.1 |
C154—C155—H155 | 120.0 | C95B—C94B—H94D | 109.1 |
N151—C156—C155 | 123.0 (8) | H94C—C94B—H94D | 107.8 |
N151—C156—H156 | 118.5 | C90B—C95B—C94B | 112 (2) |
C155—C156—H156 | 118.5 | C90B—C95B—H95C | 109.2 |
C162—N161—C166 | 118.6 (7) | C94B—C95B—H95C | 109.2 |
C162—N161—Zn2Biii | 120.3 (8) | C90B—C95B—H95D | 109.2 |
C166—N161—Zn2Biii | 117.4 (7) | C94B—C95B—H95D | 109.2 |
C162—N161—Zn2Aiii | 117.2 (6) | H95C—C95B—H95D | 107.9 |
C166—N161—Zn2Aiii | 124.0 (5) | C95C—C90C—C91C | 106 (3) |
N161—C162—C163 | 122.4 (8) | C95C—C90C—H90E | 110.4 |
N161—C162—H162 | 118.8 | C91C—C90C—H90E | 110.4 |
C163—C162—H162 | 118.8 | C95C—C90C—H90F | 110.4 |
C164—C163—C162 | 118.9 (8) | C91C—C90C—H90F | 110.4 |
C164—C163—H163 | 120.5 | H90E—C90C—H90F | 108.6 |
C162—C163—H163 | 120.5 | C92C—C91C—C90C | 109 (3) |
C163—C164—C165 | 118.4 (7) | C92C—C91C—H91E | 109.9 |
C163—C164—C175 | 121.1 (7) | C90C—C91C—H91E | 109.9 |
C165—C164—C175 | 120.5 (6) | C92C—C91C—H91F | 109.9 |
C164—C165—C166 | 119.8 (7) | C90C—C91C—H91F | 109.9 |
C164—C165—H165 | 120.1 | H91E—C91C—H91F | 108.3 |
C166—C165—H165 | 120.1 | C91C—C92C—C93C | 114 (3) |
N161—C166—C165 | 121.8 (7) | C91C—C92C—H92E | 108.8 |
N161—C166—H166 | 119.1 | C93C—C92C—H92E | 108.8 |
C165—C166—H166 | 119.1 | C91C—C92C—H92F | 108.8 |
N176—C171—N172 | 125.3 (7) | C93C—C92C—H92F | 108.8 |
N176—C171—C144 | 115.6 (6) | H92E—C92C—H92F | 107.7 |
N172—C171—C144 | 119.1 (6) | C92C—C93C—C94C | 110 (3) |
C173—N172—C171 | 112.9 (6) | C92C—C93C—H93E | 109.6 |
N174—C173—N172 | 127.4 (6) | C94C—C93C—H93E | 109.6 |
N174—C173—C154 | 115.3 (6) | C92C—C93C—H93F | 109.6 |
N172—C173—C154 | 117.2 (6) | C94C—C93C—H93F | 109.6 |
C173—N174—C175 | 114.1 (6) | H93E—C93C—H93F | 108.1 |
N176—C175—N174 | 124.7 (6) | C95C—C94C—C93C | 107 (3) |
N176—C175—C164 | 118.5 (6) | C95C—C94C—H94E | 110.3 |
N174—C175—C164 | 116.8 (6) | C93C—C94C—H94E | 110.3 |
C175—N176—C171 | 115.1 (6) | C95C—C94C—H94F | 110.3 |
C202—C201—C206 | 121.9 (11) | C93C—C94C—H94F | 110.3 |
C202—C201—N207 | 120.1 (11) | H94E—C94C—H94F | 108.5 |
C206—C201—N207 | 118.0 (11) | C90C—C95C—C94C | 112 (3) |
C203—C202—C201 | 117.9 (11) | C90C—C95C—H95E | 109.2 |
C203—C202—H202 | 121.1 | C94C—C95C—H95E | 109.2 |
C201—C202—H202 | 121.1 | C90C—C95C—H95F | 109.2 |
C202—C203—C204 | 122.7 (10) | C94C—C95C—H95F | 109.2 |
C202—C203—H203 | 118.7 | H95E—C95C—H95F | 107.9 |
C106—N101—C102—C103 | −4.2 (17) | C164—C165—C166—N161 | −1.0 (15) |
Zn1—N101—C102—C103 | 174.9 (9) | C143—C144—C171—N176 | −0.7 (12) |
N101—C102—C103—C104 | 0.9 (18) | C145—C144—C171—N176 | 178.4 (8) |
C102—C103—C104—C105 | 2.9 (16) | C143—C144—C171—N172 | 179.9 (8) |
C102—C103—C104—C131 | −175.7 (9) | C145—C144—C171—N172 | −0.9 (12) |
C103—C104—C105—C106 | −3.3 (14) | N176—C171—N172—C173 | −2.8 (12) |
C131—C104—C105—C106 | 175.2 (8) | C144—C171—N172—C173 | 176.5 (7) |
C102—N101—C106—C105 | 3.8 (16) | C171—N172—C173—N174 | −4.2 (12) |
Zn1—N101—C106—C105 | −175.2 (7) | C171—N172—C173—C154 | 176.3 (7) |
C104—C105—C106—N101 | −0.1 (15) | C155—C154—C173—N174 | −6.7 (12) |
C116—N111—C112—C113 | 2.8 (12) | C153—C154—C173—N174 | 171.0 (9) |
Zn2B—N111—C112—C113 | −162.6 (9) | C155—C154—C173—N172 | 172.9 (8) |
Zn2A—N111—C112—C113 | −166.5 (7) | C153—C154—C173—N172 | −9.4 (13) |
N111—C112—C113—C114 | −0.6 (13) | N172—C173—N174—C175 | 7.0 (12) |
C112—C113—C114—C115 | −2.1 (11) | C154—C173—N174—C175 | −173.4 (7) |
C112—C113—C114—C133 | 176.5 (7) | C173—N174—C175—N176 | −3.4 (11) |
C113—C114—C115—C116 | 2.5 (11) | C173—N174—C175—C164 | 175.6 (7) |
C133—C114—C115—C116 | −176.1 (7) | C163—C164—C175—N176 | −20.3 (13) |
C112—N111—C116—C115 | −2.4 (12) | C165—C164—C175—N176 | 160.3 (8) |
Zn2B—N111—C116—C115 | 166.1 (8) | C163—C164—C175—N174 | 160.6 (9) |
Zn2A—N111—C116—C115 | 166.2 (6) | C165—C164—C175—N174 | −18.8 (12) |
C114—C115—C116—N111 | −0.2 (12) | N174—C175—N176—C171 | −2.3 (11) |
C126—N121—C122—C123 | −3.2 (14) | C164—C175—N176—C171 | 178.7 (7) |
Zn3—N121—C122—C123 | 170.7 (6) | N172—C171—N176—C175 | 5.7 (12) |
N121—C122—C123—C124 | 1.2 (13) | C144—C171—N176—C175 | −173.6 (7) |
C122—C123—C124—C125 | −0.4 (14) | C206—C201—C202—C203 | 0.9 (17) |
C122—C123—C124—C135 | −177.3 (7) | N207—C201—C202—C203 | −178.8 (10) |
C123—C124—C125—C126 | 1.6 (18) | C201—C202—C203—C204 | −0.4 (18) |
C135—C124—C125—C126 | 178.5 (11) | C202—C203—C204—C205 | −0.9 (17) |
C122—N121—C126—C125 | 5 (2) | C202—C203—C204—C210 | 179.2 (11) |
Zn3—N121—C126—C125 | −169.7 (12) | C203—C204—C205—C206 | 1.7 (16) |
C124—C125—C126—N121 | −4 (2) | C210—C204—C205—C206 | −178.4 (10) |
C103—C104—C131—N132 | 10.6 (12) | C204—C205—C206—C201 | −1.2 (18) |
C105—C104—C131—N132 | −167.9 (8) | C202—C201—C206—C205 | −0.1 (18) |
C103—C104—C131—N136 | −169.7 (8) | N207—C201—C206—C205 | 179.7 (10) |
C105—C104—C131—N136 | 11.8 (12) | C202—C201—N207—O208 | −12.4 (15) |
N136—C131—N132—C133 | 1.0 (11) | C206—C201—N207—O208 | 167.8 (11) |
C104—C131—N132—C133 | −179.2 (6) | C202—C201—N207—O209 | 168.1 (10) |
C131—N132—C133—N134 | −0.9 (10) | C206—C201—N207—O209 | −11.7 (15) |
C131—N132—C133—C114 | 177.3 (6) | C203—C204—C210—O211 | −179.2 (11) |
C115—C114—C133—N134 | −3.2 (10) | C205—C204—C210—O211 | 1.0 (17) |
C113—C114—C133—N134 | 178.2 (7) | C306—C301—C302—C305 | 3 (4) |
C115—C114—C133—N132 | 178.5 (7) | N307—C301—C302—C305 | −176 (2) |
C113—C114—C133—N132 | −0.1 (10) | C301—C302—C305—C304 | −10 (3) |
N132—C133—N134—C135 | 0.4 (10) | C302—C305—C304—C303 | 7 (4) |
C114—C133—N134—C135 | −177.7 (6) | C302—C305—C304—C310 | −174 (2) |
C133—N134—C135—N136 | 0.0 (10) | C305—C304—C303—C306 | 3 (4) |
C133—N134—C135—C124 | 176.8 (6) | C310—C304—C303—C306 | −176 (3) |
C123—C124—C135—N136 | −167.0 (7) | C304—C303—C306—C301 | −10 (5) |
C125—C124—C135—N136 | 16.2 (12) | C302—C301—C306—C303 | 7 (5) |
C123—C124—C135—N134 | 16.0 (11) | N307—C301—C306—C303 | −174 (3) |
C125—C124—C135—N134 | −160.8 (10) | C302—C301—N307—O308 | −9 (4) |
N132—C131—N136—C135 | −0.7 (11) | C306—C301—N307—O308 | 171 (3) |
C104—C131—N136—C135 | 179.5 (7) | C302—C301—N307—O309 | 165 (4) |
N134—C135—N136—C131 | 0.2 (11) | C306—C301—N307—O309 | −14 (6) |
C124—C135—N136—C131 | −176.6 (7) | C305—C304—C310—O311 | −180 (3) |
C146—N141—C142—C143 | 0.8 (14) | C303—C304—C310—O311 | −1 (5) |
Zn3—N141—C142—C143 | −179.6 (7) | C406—C401—C402—C403 | 4 (8) |
N141—C142—C143—C144 | −1.5 (15) | N407—C401—C402—C403 | −169 (6) |
C142—C143—C144—C145 | 1.3 (14) | C401—C402—C403—C404 | −10 (9) |
C142—C143—C144—C171 | −179.5 (8) | C402—C403—C404—C405 | 12 (9) |
C143—C144—C145—C146 | −0.5 (14) | C402—C403—C404—C410 | −165 (5) |
C171—C144—C145—C146 | −179.6 (8) | C403—C404—C405—C406 | −6 (8) |
C142—N141—C146—C145 | 0.1 (15) | C410—C404—C405—C406 | 171 (6) |
Zn3—N141—C146—C145 | −179.5 (8) | C404—C405—C406—C401 | 0 (8) |
C144—C145—C146—N141 | −0.2 (16) | C402—C401—C406—C405 | 1 (9) |
C156—N151—C152—C153 | −0.5 (16) | N407—C401—C406—C405 | 174 (6) |
Zn1ii—N151—C152—C153 | −177.5 (8) | C402—C401—N407—O408 | −8 (8) |
N151—C152—C153—C154 | 1.3 (17) | C406—C401—N407—O408 | 179 (5) |
C152—C153—C154—C155 | −1.5 (15) | C402—C401—N407—O409 | 159 (5) |
C152—C153—C154—C173 | −179.2 (9) | C406—C401—N407—O409 | −14 (8) |
C153—C154—C155—C156 | 1.0 (15) | C403—C404—C410—O411 | −94 (10) |
C173—C154—C155—C156 | 178.8 (9) | C405—C404—C410—O411 | 89 (9) |
C152—N151—C156—C155 | 0.0 (16) | C92Av—C90A—C91A—C92A | −62 (4) |
Zn1ii—N151—C156—C155 | 177.1 (8) | C90A—C91A—C92A—C90Av | 63 (4) |
C154—C155—C156—N151 | −0.2 (17) | C95B—C90B—C91B—C92B | −31 (5) |
C166—N161—C162—C163 | −2 (2) | C90B—C91B—C92B—C93B | 80 (5) |
Zn2Biii—N161—C162—C163 | 155.6 (14) | C91B—C92B—C93B—C94B | −37 (5) |
Zn2Aiii—N161—C162—C163 | 172.0 (11) | C92B—C93B—C94B—C95B | −31 (5) |
N161—C162—C163—C164 | 0 (2) | C91B—C90B—C95B—C94B | −39 (5) |
C162—C163—C164—C165 | 1.5 (17) | C93B—C94B—C95B—C90B | 83 (4) |
C162—C163—C164—C175 | −177.9 (11) | C95C—C90C—C91C—C92C | 59 (5) |
C163—C164—C165—C166 | −1.1 (14) | C90C—C91C—C92C—C93C | −56 (6) |
C175—C164—C165—C166 | 178.3 (8) | C91C—C92C—C93C—C94C | 54 (7) |
C162—N161—C166—C165 | 2.7 (16) | C92C—C93C—C94C—C95C | −55 (6) |
Zn2Biii—N161—C166—C165 | −155.8 (11) | C91C—C90C—C95C—C94C | −65 (5) |
Zn2Aiii—N161—C166—C165 | −171.1 (7) | C93C—C94C—C95C—C90C | 63 (5) |
Symmetry codes: (i) x−1/2, y+1/2, z; (ii) x+1/2, y−1/2, z; (iii) x+1/2, −y+1/2, z+1/2; (iv) x−1/2, −y+1/2, z−1/2; (v) −x+3/2, −y+1/2, −z+1. |
D—H···A | D—H | H···A | D···A | D—H···A |
C102—H102···O208vi | 0.95 | 2.47 | 3.243 (14) | 139 |
C102—H102···I11A | 0.95 | 3.12 | 3.618 (13) | 115 |
C102—H102···I11B | 0.95 | 3.32 | 3.811 (19) | 114 |
C112—H112···I21A | 0.95 | 3.18 | 3.846 (9) | 129 |
C112—H112···I21B | 0.95 | 3.23 | 3.745 (11) | 116 |
C116—H116···I22A | 0.95 | 3.32 | 3.913 (9) | 122 |
C116—H116···I22B | 0.95 | 3.05 | 3.768 (12) | 134 |
C122—H122···I32B | 0.95 | 3.30 | 3.931 (13) | 126 |
C126—H126···I31A | 0.95 | 3.24 | 3.850 (13) | 124 |
C126—H126···I31B | 0.95 | 3.10 | 3.688 (16) | 122 |
C142—H142···I31A | 0.95 | 3.09 | 3.736 (8) | 127 |
C142—H142···I11Bvii | 0.95 | 3.12 | 3.810 (15) | 131 |
C142—H142···I31B | 0.95 | 3.11 | 3.723 (10) | 123 |
C143—H143···I11Avii | 0.95 | 3.28 | 3.965 (10) | 130 |
C143—H143···I11Bvii | 0.95 | 3.24 | 3.861 (15) | 125 |
C152—H152···O211v | 0.95 | 2.46 | 3.283 (12) | 145 |
C156—H156···I12Aii | 0.95 | 3.13 | 3.725 (9) | 122 |
C156—H156···I12Bii | 0.95 | 3.02 | 3.698 (10) | 129 |
C162—H162···I12Avii | 0.95 | 2.85 | 3.788 (10) | 169 |
C162—H162···I12Bvii | 0.95 | 2.96 | 3.906 (10) | 176 |
C166—H166···N111iii | 0.95 | 2.69 | 3.251 (10) | 119 |
C166—H166···I31Aviii | 0.95 | 3.15 | 3.850 (8) | 132 |
C166—H166···I31Bviii | 0.95 | 3.28 | 3.999 (12) | 134 |
C210—H210···I11Bix | 0.95 | 3.33 | 4.064 (19) | 135 |
Symmetry codes: (ii) x+1/2, y−1/2, z; (iii) x+1/2, −y+1/2, z+1/2; (v) −x+3/2, −y+1/2, −z+1; (vi) x−1/2, y−1/2, z; (vii) x+1/2, y+1/2, z; (viii) −x+3/2, y−1/2, −z+3/2; (ix) −x+1, −y+1, −z+1. |
C64.44H65.60I6N12O1.48Zn3 | F(000) = 7648 |
Mr = 1989.29 | Dx = 1.684 Mg m−3 |
Monoclinic, C2/c | Cu Kα radiation, λ = 1.54184 Å |
a = 35.1288 (12) Å | Cell parameters from 11439 reflections |
b = 14.7670 (4) Å | θ = 4.2–75.7° |
c = 30.8649 (11) Å | µ = 19.95 mm−1 |
β = 101.432 (3)° | T = 100 K |
V = 15693.4 (9) Å3 | Block, colorless |
Z = 8 | 0.14 × 0.11 × 0.10 mm |
SuperNova, Dual, Cu at zero, AtlasS2 diffractometer | 16184 independent reflections |
Radiation source: sealed X-ray tube, SuperNova (Cu) X-ray Source | 13394 reflections with I > 2σ(I) |
Mirror monochromator | Rint = 0.031 |
Detector resolution: 5.2332 pixels mm-1 | θmax = 76.6°, θmin = 3.7° |
ω scans | h = −42→43 |
Absorption correction: gaussian CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) Numerical absorption correction based on gaussian integration over a multifaceted crystal model Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. | k = −15→18 |
Tmin = 0.161, Tmax = 0.322 | l = −38→35 |
40278 measured reflections |
Refinement on F2 | Primary atom site location: iterative |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.042 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.122 | H-atom parameters constrained |
S = 1.04 | w = 1/[σ2(Fo2) + (0.0642P)2 + 22.3254P] where P = (Fo2 + 2Fc2)/3 |
16184 reflections | (Δ/σ)max = 0.002 |
1095 parameters | Δρmax = 0.84 e Å−3 |
538 restraints | Δρmin = −0.71 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) | |
Zn1 | 0.91529 (2) | 0.62492 (4) | 0.90519 (2) | 0.05032 (16) | |
Zn3 | 0.82622 (2) | −0.14608 (4) | 0.72962 (2) | 0.04794 (14) | |
N101 | 0.87747 (12) | 0.5569 (2) | 0.85568 (13) | 0.0471 (8) | |
C102 | 0.84519 (15) | 0.5931 (3) | 0.83268 (16) | 0.0476 (10) | |
H102 | 0.8375 | 0.6514 | 0.8406 | 0.057* | |
C103 | 0.82225 (14) | 0.5483 (3) | 0.79724 (16) | 0.0487 (10) | |
H103 | 0.7996 | 0.5760 | 0.7807 | 0.058* | |
C104 | 0.83333 (13) | 0.4617 (3) | 0.78667 (15) | 0.0445 (9) | |
C105 | 0.86661 (17) | 0.4244 (3) | 0.8110 (2) | 0.0649 (16) | |
H105 | 0.8745 | 0.3651 | 0.8047 | 0.078* | |
C106 | 0.88824 (17) | 0.4746 (3) | 0.8445 (2) | 0.0656 (16) | |
H106 | 0.9119 | 0.4498 | 0.8605 | 0.079* | |
N111 | 0.66720 (12) | 0.5340 (3) | 0.60619 (15) | 0.0527 (10) | |
C112 | 0.67796 (16) | 0.4502 (3) | 0.59691 (18) | 0.0587 (13) | |
H112 | 0.6646 | 0.4219 | 0.5706 | 0.070* | |
C113 | 0.70761 (16) | 0.4030 (3) | 0.62384 (18) | 0.0548 (12) | |
H113 | 0.7143 | 0.3434 | 0.6164 | 0.066* | |
C114 | 0.72731 (13) | 0.4448 (3) | 0.66187 (16) | 0.0452 (10) | |
C115 | 0.71604 (16) | 0.5316 (3) | 0.67136 (18) | 0.0576 (13) | |
H115 | 0.7291 | 0.5619 | 0.6973 | 0.069* | |
C116 | 0.68593 (16) | 0.5737 (3) | 0.6431 (2) | 0.0601 (14) | |
H116 | 0.6783 | 0.6327 | 0.6501 | 0.072* | |
N121 | 0.81542 (12) | −0.0083 (2) | 0.72085 (13) | 0.0468 (8) | |
C122 | 0.78484 (15) | 0.0256 (3) | 0.69311 (17) | 0.0513 (11) | |
H122 | 0.7670 | −0.0149 | 0.6758 | 0.062* | |
C123 | 0.77810 (15) | 0.1178 (3) | 0.68858 (17) | 0.0514 (11) | |
H123 | 0.7563 | 0.1400 | 0.6680 | 0.062* | |
C124 | 0.80333 (13) | 0.1769 (3) | 0.71422 (15) | 0.0429 (9) | |
C125 | 0.83572 (17) | 0.1419 (3) | 0.74210 (19) | 0.0586 (13) | |
H125 | 0.8542 | 0.1810 | 0.7594 | 0.070* | |
C126 | 0.84081 (17) | 0.0498 (3) | 0.7445 (2) | 0.0606 (14) | |
H126 | 0.8632 | 0.0261 | 0.7636 | 0.073* | |
C131 | 0.80953 (13) | 0.4091 (3) | 0.75026 (16) | 0.0446 (9) | |
N132 | 0.77924 (11) | 0.4501 (2) | 0.72487 (13) | 0.0455 (8) | |
C133 | 0.75977 (13) | 0.3993 (3) | 0.69253 (15) | 0.0437 (9) | |
N134 | 0.76642 (11) | 0.3110 (2) | 0.68550 (13) | 0.0444 (8) | |
C135 | 0.79591 (13) | 0.2765 (3) | 0.71446 (16) | 0.0440 (9) | |
N136 | 0.81971 (11) | 0.3232 (2) | 0.74585 (13) | 0.0436 (8) | |
N141 | 0.57774 (12) | 0.5109 (3) | 0.55958 (15) | 0.0552 (10) | |
C142 | 0.5626 (3) | 0.4996 (6) | 0.5950 (2) | 0.093 (3) | |
H142 | 0.5736 | 0.5318 | 0.6212 | 0.112* | |
C143 | 0.5317 (3) | 0.4437 (6) | 0.5960 (2) | 0.091 (3) | |
H143 | 0.5221 | 0.4369 | 0.6224 | 0.109* | |
C144 | 0.51468 (14) | 0.3973 (3) | 0.55819 (16) | 0.0481 (10) | |
C145 | 0.53133 (16) | 0.4047 (4) | 0.52190 (19) | 0.0581 (12) | |
H145 | 0.5216 | 0.3705 | 0.4960 | 0.070* | |
C146 | 0.56279 (17) | 0.4632 (4) | 0.5235 (2) | 0.0608 (12) | |
H146 | 0.5739 | 0.4693 | 0.4980 | 0.073* | |
N151 | 0.35994 (13) | 0.3329 (2) | 0.68324 (14) | 0.0490 (9) | |
C152 | 0.3935 (2) | 0.3756 (5) | 0.6868 (2) | 0.0748 (18) | |
H152 | 0.4011 | 0.4157 | 0.7110 | 0.090* | |
C153 | 0.4179 (2) | 0.3653 (5) | 0.6575 (2) | 0.0769 (19) | |
H153 | 0.4414 | 0.3991 | 0.6609 | 0.092* | |
C154 | 0.40780 (14) | 0.3049 (3) | 0.62270 (15) | 0.0457 (9) | |
C155 | 0.37237 (18) | 0.2606 (4) | 0.61863 (19) | 0.0619 (13) | |
H155 | 0.3641 | 0.2191 | 0.5951 | 0.074* | |
C156 | 0.34934 (18) | 0.2773 (4) | 0.6489 (2) | 0.0624 (13) | |
H156 | 0.3248 | 0.2479 | 0.6453 | 0.075* | |
N161 | 0.42801 (13) | −0.0167 (3) | 0.44826 (13) | 0.0522 (9) | |
C162 | 0.40112 (19) | 0.0104 (4) | 0.4710 (2) | 0.0666 (15) | |
H162 | 0.3776 | −0.0232 | 0.4677 | 0.080* | |
C163 | 0.40588 (19) | 0.0841 (4) | 0.4987 (2) | 0.0633 (14) | |
H163 | 0.3862 | 0.1013 | 0.5142 | 0.076* | |
C164 | 0.44043 (14) | 0.1331 (3) | 0.50349 (14) | 0.0454 (9) | |
C165 | 0.46786 (14) | 0.1064 (3) | 0.47963 (16) | 0.0478 (10) | |
H165 | 0.4913 | 0.1396 | 0.4819 | 0.057* | |
C166 | 0.46104 (14) | 0.0317 (3) | 0.45263 (15) | 0.0491 (10) | |
H166 | 0.4802 | 0.0136 | 0.4366 | 0.059* | |
C171 | 0.48144 (14) | 0.3359 (3) | 0.55871 (15) | 0.0460 (10) | |
N172 | 0.46100 (12) | 0.3504 (3) | 0.58979 (13) | 0.0482 (8) | |
C173 | 0.43236 (13) | 0.2915 (3) | 0.58974 (15) | 0.0448 (9) | |
N174 | 0.42458 (11) | 0.2200 (2) | 0.56312 (12) | 0.0444 (8) | |
C175 | 0.44667 (13) | 0.2132 (3) | 0.53315 (14) | 0.0439 (9) | |
N176 | 0.47502 (12) | 0.2707 (2) | 0.52839 (13) | 0.0457 (8) | |
Zn2A | 0.62234 (17) | 0.6018 (4) | 0.56550 (16) | 0.0449 (6) | 0.638 (15) |
I11A | 0.88129 (13) | 0.7437 (3) | 0.94217 (15) | 0.0600 (6) | 0.47 (2) |
I12A | 0.97499 (13) | 0.6486 (4) | 0.86883 (13) | 0.0591 (7) | 0.47 (2) |
I21A | 0.64360 (7) | 0.60175 (15) | 0.49200 (7) | 0.0658 (5) | 0.638 (15) |
I22A | 0.60365 (6) | 0.73957 (11) | 0.60575 (5) | 0.0635 (5) | 0.638 (15) |
I31A | 0.76604 (16) | −0.2392 (3) | 0.70590 (12) | 0.0541 (5) | 0.69 (2) |
I32A | 0.87093 (16) | −0.1622 (2) | 0.80544 (10) | 0.0595 (6) | 0.69 (2) |
Zn2B | 0.6269 (3) | 0.5914 (8) | 0.5565 (4) | 0.067 (2) | 0.362 (15) |
I11B | 0.8731 (3) | 0.7301 (5) | 0.94175 (13) | 0.0770 (12) | 0.53 (2) |
I12B | 0.97260 (13) | 0.6594 (5) | 0.87234 (18) | 0.0721 (9) | 0.53 (2) |
I21B | 0.64641 (19) | 0.5804 (9) | 0.4817 (4) | 0.109 (2) | 0.362 (15) |
I22B | 0.6132 (3) | 0.74198 (17) | 0.5915 (5) | 0.111 (3) | 0.362 (15) |
I31B | 0.7595 (3) | −0.2288 (6) | 0.7029 (4) | 0.0556 (13) | 0.31 (2) |
I32B | 0.8654 (3) | −0.1646 (4) | 0.8069 (2) | 0.0557 (11) | 0.31 (2) |
C201 | 0.2400 (3) | 0.3198 (14) | 0.5708 (4) | 0.138 (5) | |
C202 | 0.2061 (4) | 0.3284 (15) | 0.5841 (5) | 0.170 (7) | |
H202 | 0.1910 | 0.2770 | 0.5883 | 0.204* | |
C203 | 0.1938 (5) | 0.4174 (14) | 0.5915 (5) | 0.166 (7) | |
H203 | 0.1701 | 0.4228 | 0.6016 | 0.199* | |
C204 | 0.2126 (4) | 0.4973 (14) | 0.5857 (4) | 0.148 (5) | |
H204 | 0.2025 | 0.5555 | 0.5901 | 0.178* | |
C205 | 0.2500 (6) | 0.4827 (19) | 0.5720 (7) | 0.214 (10) | |
H205 | 0.2657 | 0.5333 | 0.5680 | 0.257* | |
C206 | 0.2630 (4) | 0.3932 (17) | 0.5647 (5) | 0.177 (8) | |
H206 | 0.2871 | 0.3842 | 0.5558 | 0.212* | |
C207 | 0.2529 (4) | 0.2167 (16) | 0.5634 (4) | 0.158 (6) | |
H207 | 0.2383 | 0.1674 | 0.5714 | 0.190* | |
C208 | 0.2842 (5) | 0.2015 (17) | 0.5460 (6) | 0.181 (7) | |
H208 | 0.2989 | 0.2479 | 0.5357 | 0.217* | |
C209 | 0.2939 (9) | 0.0941 (18) | 0.5444 (8) | 0.193 (9) | |
H209 | 0.2756 | 0.0510 | 0.5505 | 0.232* | 0.51 (3) |
O21A | 0.3232 (4) | 0.0690 (13) | 0.5357 (6) | 0.127 (7) | 0.51 (3) |
O21B | 0.2734 (15) | 0.051 (4) | 0.5638 (16) | 0.34 (2) | 0.49 (3) |
C301 | 0.3927 (8) | 0.0264 (13) | 0.6520 (7) | 0.108 (7) | 0.477 (5) |
C302 | 0.3541 (8) | 0.0340 (13) | 0.6622 (9) | 0.117 (8) | 0.477 (5) |
H302 | 0.3313 | 0.0102 | 0.6441 | 0.140* | 0.477 (5) |
C303 | 0.3543 (7) | 0.0753 (13) | 0.6976 (8) | 0.097 (6) | 0.477 (5) |
H303 | 0.3299 | 0.0806 | 0.7062 | 0.116* | 0.477 (5) |
C304 | 0.3826 (10) | 0.1108 (14) | 0.7232 (9) | 0.130 (11) | 0.477 (5) |
H304 | 0.3763 | 0.1406 | 0.7481 | 0.156* | 0.477 (5) |
C305 | 0.4242 (9) | 0.1139 (17) | 0.7210 (10) | 0.134 (10) | 0.477 (5) |
H305 | 0.4443 | 0.1413 | 0.7420 | 0.161* | 0.477 (5) |
C306 | 0.4287 (10) | 0.0664 (19) | 0.6798 (11) | 0.27 (3) | 0.477 (5) |
H306 | 0.4533 | 0.0615 | 0.6715 | 0.324* | 0.477 (5) |
C307 | 0.3989 (8) | −0.0262 (16) | 0.6126 (8) | 0.117 (7) | 0.477 (5) |
H307 | 0.3757 | −0.0498 | 0.5953 | 0.140* | 0.477 (5) |
C308 | 0.4297 (6) | −0.0458 (14) | 0.5975 (7) | 0.098 (6) | 0.477 (5) |
H308 | 0.4543 | −0.0196 | 0.6092 | 0.118* | 0.477 (5) |
C309 | 0.4242 (7) | −0.110 (2) | 0.5619 (6) | 0.131 (10) | 0.477 (5) |
H309 | 0.3994 | −0.1342 | 0.5495 | 0.157* | 0.477 (5) |
O310 | 0.4549 (6) | −0.132 (3) | 0.5481 (9) | 0.237 (15) | 0.477 (5) |
C90A | 0.220 (4) | −0.150 (5) | 0.429 (4) | 0.36 (4) | 0.261 (3) |
H90A | 0.2166 | −0.1323 | 0.3972 | 0.432* | 0.261 (3) |
H90B | 0.2187 | −0.0946 | 0.4464 | 0.432* | 0.261 (3) |
C91A | 0.188 (2) | −0.217 (9) | 0.435 (3) | 0.34 (4) | 0.261 (3) |
H91A | 0.1793 | −0.2038 | 0.4630 | 0.404* | 0.261 (3) |
H91B | 0.1653 | −0.2110 | 0.4103 | 0.404* | 0.261 (3) |
C92A | 0.205 (3) | −0.313 (6) | 0.436 (3) | 0.33 (4) | 0.261 (3) |
H92A | 0.1837 | −0.3582 | 0.4345 | 0.394* | 0.261 (3) |
H92B | 0.2172 | −0.3224 | 0.4104 | 0.394* | 0.261 (3) |
C93A | 0.235 (4) | −0.327 (6) | 0.479 (3) | 0.34 (4) | 0.261 (3) |
H93A | 0.2503 | −0.3816 | 0.4764 | 0.410* | 0.261 (3) |
H93B | 0.2213 | −0.3351 | 0.5039 | 0.410* | 0.261 (3) |
C94A | 0.262 (3) | −0.244 (8) | 0.488 (3) | 0.36 (4) | 0.261 (3) |
H94A | 0.2886 | −0.2632 | 0.5000 | 0.429* | 0.261 (3) |
H94B | 0.2530 | −0.2027 | 0.5091 | 0.429* | 0.261 (3) |
C95A | 0.260 (3) | −0.194 (7) | 0.443 (4) | 0.36 (4) | 0.261 (3) |
H95A | 0.2808 | −0.1465 | 0.4471 | 0.434* | 0.261 (3) |
H95B | 0.2653 | −0.2369 | 0.4206 | 0.434* | 0.261 (3) |
C90B | 0.4537 (14) | −0.130 (4) | 0.5880 (17) | 0.39 (3) | 0.523 (5) |
H90C | 0.4687 | −0.1079 | 0.5661 | 0.474* | 0.523 (5) |
H90D | 0.4280 | −0.1000 | 0.5808 | 0.474* | 0.523 (5) |
C91B | 0.4737 (18) | −0.095 (3) | 0.632 (2) | 0.37 (2) | 0.523 (5) |
H91C | 0.4537 | −0.0799 | 0.6495 | 0.446* | 0.523 (5) |
H91D | 0.4874 | −0.0386 | 0.6278 | 0.446* | 0.523 (5) |
C92B | 0.5027 (17) | −0.160 (5) | 0.6596 (14) | 0.40 (3) | 0.523 (5) |
H92C | 0.4911 | −0.1890 | 0.6828 | 0.475* | 0.523 (5) |
H92D | 0.5263 | −0.1267 | 0.6739 | 0.475* | 0.523 (5) |
C93B | 0.5128 (13) | −0.231 (4) | 0.628 (2) | 0.42 (3) | 0.523 (5) |
H93C | 0.5337 | −0.2711 | 0.6436 | 0.506* | 0.523 (5) |
H93D | 0.5225 | −0.2009 | 0.6034 | 0.506* | 0.523 (5) |
C94B | 0.477 (2) | −0.288 (3) | 0.608 (2) | 0.41 (3) | 0.523 (5) |
H94C | 0.4840 | −0.3392 | 0.5909 | 0.487* | 0.523 (5) |
H94D | 0.4653 | −0.3141 | 0.6328 | 0.487* | 0.523 (5) |
C95B | 0.4469 (14) | −0.230 (5) | 0.5795 (15) | 0.38 (3) | 0.523 (5) |
H95C | 0.4474 | −0.2425 | 0.5482 | 0.460* | 0.523 (5) |
H95D | 0.4207 | −0.2455 | 0.5845 | 0.460* | 0.523 (5) |
C90C | 0.4827 (9) | −0.700 (2) | 0.7447 (9) | 0.143 (12) | 0.261 (3) |
H90E | 0.4818 | −0.7647 | 0.7535 | 0.172* | 0.261 (3) |
H90F | 0.4607 | −0.6879 | 0.7200 | 0.172* | 0.261 (3) |
C91C | 0.5210 (11) | −0.678 (2) | 0.7322 (9) | 0.122 (12) | 0.261 (3) |
H91E | 0.5422 | −0.6972 | 0.7565 | 0.146* | 0.261 (3) |
H91F | 0.5233 | −0.7136 | 0.7057 | 0.146* | 0.261 (3) |
C92C | 0.5272 (9) | −0.581 (2) | 0.7227 (9) | 0.093 (10) | 0.261 (3) |
H92E | 0.5555 | −0.5696 | 0.7307 | 0.111* | 0.261 (3) |
H92F | 0.5197 | −0.5732 | 0.6902 | 0.111* | 0.261 (3) |
C93C | 0.5079 (8) | −0.508 (2) | 0.7431 (10) | 0.102 (11) | 0.261 (3) |
H93E | 0.4939 | −0.4683 | 0.7194 | 0.122* | 0.261 (3) |
H93F | 0.5280 | −0.4711 | 0.7621 | 0.122* | 0.261 (3) |
C94C | 0.4796 (7) | −0.541 (2) | 0.7705 (7) | 0.079 (8) | 0.261 (3) |
H94E | 0.4833 | −0.5041 | 0.7978 | 0.095* | 0.261 (3) |
H94F | 0.4530 | −0.5290 | 0.7538 | 0.095* | 0.261 (3) |
C95C | 0.4822 (9) | −0.638 (2) | 0.7834 (7) | 0.091 (9) | 0.261 (3) |
H95E | 0.4597 | −0.6534 | 0.7969 | 0.109* | 0.261 (3) |
H95F | 0.5061 | −0.6475 | 0.8060 | 0.109* | 0.261 (3) |
C90D | 0.5729 (9) | −0.362 (3) | 0.6899 (15) | 0.27 (2) | 0.477 (5) |
H90G | 0.5618 | −0.3659 | 0.6579 | 0.320* | 0.477 (5) |
H90H | 0.6013 | −0.3717 | 0.6948 | 0.320* | 0.477 (5) |
C91D | 0.5531 (16) | −0.429 (3) | 0.7170 (18) | 0.32 (2) | 0.477 (5) |
H91G | 0.5571 | −0.4929 | 0.7087 | 0.390* | 0.477 (5) |
H91H | 0.5626 | −0.4215 | 0.7492 | 0.390* | 0.477 (5) |
C92D | 0.5101 (14) | −0.401 (4) | 0.703 (2) | 0.36 (2) | 0.477 (5) |
H92G | 0.5014 | −0.3694 | 0.7277 | 0.432* | 0.477 (5) |
H92H | 0.4935 | −0.4548 | 0.6949 | 0.432* | 0.477 (5) |
C93D | 0.5069 (15) | −0.336 (4) | 0.6626 (16) | 0.35 (2) | 0.477 (5) |
H93G | 0.4793 | −0.3289 | 0.6483 | 0.421* | 0.477 (5) |
H93H | 0.5208 | −0.3631 | 0.6407 | 0.421* | 0.477 (5) |
C94D | 0.5248 (15) | −0.242 (3) | 0.678 (2) | 0.31 (2) | 0.477 (5) |
H94G | 0.5302 | −0.2066 | 0.6524 | 0.376* | 0.477 (5) |
H94H | 0.5075 | −0.2066 | 0.6930 | 0.376* | 0.477 (5) |
C95D | 0.5628 (15) | −0.269 (3) | 0.7097 (17) | 0.31 (2) | 0.477 (5) |
H95G | 0.5585 | −0.2767 | 0.7403 | 0.367* | 0.477 (5) |
H95H | 0.5835 | −0.2239 | 0.7096 | 0.367* | 0.477 (5) |
C90E | 0.0841 (17) | −0.118 (4) | 0.3340 (15) | 0.30 (2) | 0.477 (5) |
H90I | 0.0665 | −0.1047 | 0.3055 | 0.365* | 0.477 (5) |
H90J | 0.1042 | −0.0705 | 0.3401 | 0.365* | 0.477 (5) |
C91E | 0.0605 (13) | −0.123 (4) | 0.372 (2) | 0.34 (2) | 0.477 (5) |
H91I | 0.0431 | −0.0700 | 0.3717 | 0.404* | 0.477 (5) |
H91J | 0.0450 | −0.1791 | 0.3707 | 0.404* | 0.477 (5) |
C92E | 0.0929 (18) | −0.122 (4) | 0.4140 (15) | 0.33 (2) | 0.477 (5) |
H92I | 0.0919 | −0.1773 | 0.4318 | 0.395* | 0.477 (5) |
H92J | 0.0903 | −0.0683 | 0.4326 | 0.395* | 0.477 (5) |
C93E | 0.1314 (15) | −0.118 (4) | 0.3962 (19) | 0.31 (2) | 0.477 (5) |
H93I | 0.1300 | −0.0685 | 0.3740 | 0.368* | 0.477 (5) |
H93J | 0.1537 | −0.1053 | 0.4207 | 0.368* | 0.477 (5) |
C94E | 0.1366 (16) | −0.210 (4) | 0.375 (2) | 0.33 (2) | 0.477 (5) |
H94I | 0.1339 | −0.2600 | 0.3953 | 0.392* | 0.477 (5) |
H94J | 0.1624 | −0.2139 | 0.3666 | 0.392* | 0.477 (5) |
C95E | 0.1029 (17) | −0.212 (4) | 0.3326 (19) | 0.32 (2) | 0.477 (5) |
H95I | 0.1133 | −0.2200 | 0.3053 | 0.381* | 0.477 (5) |
H95J | 0.0842 | −0.2613 | 0.3346 | 0.381* | 0.477 (5) |
C90F | 0.380 (3) | −0.153 (8) | 0.672 (2) | 0.63 (4) | 0.523 (5) |
H90K | 0.3573 | −0.1906 | 0.6593 | 0.754* | 0.523 (5) |
H90L | 0.3979 | −0.1544 | 0.6508 | 0.754* | 0.523 (5) |
C91F | 0.401 (3) | −0.200 (5) | 0.715 (5) | 0.66 (4) | 0.523 (5) |
H91K | 0.3819 | −0.2116 | 0.7336 | 0.796* | 0.523 (5) |
H91L | 0.4110 | −0.2591 | 0.7069 | 0.796* | 0.523 (5) |
C92F | 0.435 (3) | −0.145 (9) | 0.741 (3) | 0.68 (4) | 0.523 (5) |
H92K | 0.4595 | −0.1770 | 0.7413 | 0.813* | 0.523 (5) |
H92L | 0.4313 | −0.1374 | 0.7717 | 0.813* | 0.523 (5) |
C93F | 0.436 (2) | −0.051 (8) | 0.719 (3) | 0.70 (4) | 0.523 (5) |
H93K | 0.4549 | −0.0119 | 0.7386 | 0.842* | 0.523 (5) |
H93L | 0.4449 | −0.0580 | 0.6908 | 0.842* | 0.523 (5) |
C94F | 0.396 (4) | −0.002 (4) | 0.710 (3) | 0.67 (4) | 0.523 (5) |
H94K | 0.3861 | 0.0029 | 0.7375 | 0.801* | 0.523 (5) |
H94L | 0.3990 | 0.0596 | 0.6985 | 0.801* | 0.523 (5) |
C95F | 0.3663 (16) | −0.055 (9) | 0.675 (3) | 0.63 (4) | 0.523 (5) |
H95K | 0.3407 | −0.0551 | 0.6840 | 0.756* | 0.523 (5) |
H95L | 0.3634 | −0.0256 | 0.6460 | 0.756* | 0.523 (5) |
U11 | U22 | U33 | U12 | U13 | U23 | |
Zn1 | 0.0619 (4) | 0.0342 (3) | 0.0452 (3) | −0.0042 (2) | −0.0126 (3) | 0.0034 (2) |
Zn3 | 0.0595 (4) | 0.0278 (2) | 0.0550 (3) | 0.0017 (2) | 0.0076 (3) | −0.0037 (2) |
N101 | 0.052 (2) | 0.0315 (16) | 0.0500 (19) | −0.0024 (14) | −0.0085 (16) | 0.0008 (14) |
C102 | 0.058 (3) | 0.0277 (17) | 0.051 (2) | −0.0011 (17) | −0.0048 (19) | 0.0012 (16) |
C103 | 0.050 (2) | 0.0318 (18) | 0.055 (2) | 0.0010 (17) | −0.0105 (19) | 0.0000 (17) |
C104 | 0.044 (2) | 0.0288 (17) | 0.053 (2) | −0.0038 (15) | −0.0090 (18) | 0.0014 (16) |
C105 | 0.062 (3) | 0.033 (2) | 0.083 (4) | 0.009 (2) | −0.025 (3) | −0.009 (2) |
C106 | 0.063 (3) | 0.037 (2) | 0.080 (4) | 0.007 (2) | −0.028 (3) | −0.005 (2) |
N111 | 0.047 (2) | 0.0347 (17) | 0.067 (2) | −0.0064 (15) | −0.0128 (18) | 0.0108 (16) |
C112 | 0.061 (3) | 0.038 (2) | 0.063 (3) | −0.006 (2) | −0.022 (2) | 0.003 (2) |
C113 | 0.059 (3) | 0.035 (2) | 0.059 (3) | −0.0020 (19) | −0.016 (2) | 0.0024 (18) |
C114 | 0.043 (2) | 0.0302 (17) | 0.055 (2) | −0.0053 (16) | −0.0082 (18) | 0.0084 (16) |
C115 | 0.059 (3) | 0.037 (2) | 0.064 (3) | −0.004 (2) | −0.019 (2) | 0.0032 (19) |
C116 | 0.055 (3) | 0.036 (2) | 0.077 (3) | −0.0010 (19) | −0.017 (2) | 0.008 (2) |
N121 | 0.055 (2) | 0.0275 (15) | 0.054 (2) | 0.0005 (14) | 0.0015 (16) | −0.0028 (14) |
C122 | 0.060 (3) | 0.0332 (19) | 0.054 (2) | −0.0040 (18) | −0.004 (2) | −0.0061 (17) |
C123 | 0.054 (3) | 0.036 (2) | 0.056 (3) | −0.0027 (18) | −0.008 (2) | −0.0002 (18) |
C124 | 0.049 (2) | 0.0287 (17) | 0.047 (2) | 0.0011 (16) | −0.0008 (17) | −0.0021 (15) |
C125 | 0.062 (3) | 0.031 (2) | 0.071 (3) | −0.0013 (19) | −0.015 (2) | −0.0046 (19) |
C126 | 0.061 (3) | 0.031 (2) | 0.079 (3) | 0.0080 (19) | −0.013 (3) | −0.005 (2) |
C131 | 0.042 (2) | 0.0287 (17) | 0.057 (2) | −0.0034 (15) | −0.0065 (18) | 0.0026 (16) |
N132 | 0.0439 (19) | 0.0277 (14) | 0.057 (2) | −0.0008 (13) | −0.0095 (16) | 0.0031 (14) |
C133 | 0.043 (2) | 0.0295 (17) | 0.052 (2) | −0.0043 (15) | −0.0075 (17) | 0.0063 (16) |
N134 | 0.048 (2) | 0.0276 (15) | 0.0523 (19) | −0.0036 (13) | −0.0039 (15) | 0.0018 (13) |
C135 | 0.043 (2) | 0.0298 (18) | 0.054 (2) | −0.0008 (15) | −0.0042 (18) | −0.0007 (16) |
N136 | 0.0415 (18) | 0.0300 (15) | 0.053 (2) | −0.0002 (13) | −0.0057 (15) | 0.0016 (14) |
N141 | 0.048 (2) | 0.044 (2) | 0.065 (2) | −0.0088 (16) | −0.0103 (18) | 0.0051 (17) |
C142 | 0.107 (6) | 0.109 (6) | 0.061 (4) | −0.065 (5) | 0.009 (3) | −0.025 (4) |
C143 | 0.101 (5) | 0.110 (6) | 0.062 (3) | −0.057 (5) | 0.016 (3) | −0.029 (4) |
C144 | 0.045 (2) | 0.041 (2) | 0.052 (2) | −0.0049 (17) | −0.0052 (18) | −0.0036 (18) |
C145 | 0.052 (3) | 0.052 (3) | 0.065 (3) | −0.011 (2) | −0.001 (2) | −0.013 (2) |
C146 | 0.055 (3) | 0.054 (3) | 0.071 (3) | −0.011 (2) | 0.007 (2) | −0.004 (2) |
N151 | 0.056 (2) | 0.0346 (17) | 0.054 (2) | −0.0001 (15) | 0.0044 (17) | −0.0044 (15) |
C152 | 0.077 (4) | 0.077 (4) | 0.073 (4) | −0.026 (3) | 0.020 (3) | −0.037 (3) |
C153 | 0.075 (4) | 0.078 (4) | 0.080 (4) | −0.034 (3) | 0.020 (3) | −0.037 (3) |
C154 | 0.045 (2) | 0.040 (2) | 0.048 (2) | 0.0019 (17) | −0.0020 (17) | −0.0042 (17) |
C155 | 0.067 (3) | 0.055 (3) | 0.063 (3) | −0.017 (2) | 0.011 (2) | −0.022 (2) |
C156 | 0.063 (3) | 0.055 (3) | 0.068 (3) | −0.017 (2) | 0.011 (3) | −0.020 (2) |
N161 | 0.063 (2) | 0.0389 (18) | 0.049 (2) | −0.0070 (17) | −0.0037 (18) | −0.0061 (15) |
C162 | 0.068 (3) | 0.059 (3) | 0.073 (3) | −0.025 (3) | 0.014 (3) | −0.021 (3) |
C163 | 0.070 (3) | 0.057 (3) | 0.064 (3) | −0.020 (3) | 0.016 (3) | −0.023 (2) |
C164 | 0.051 (2) | 0.0384 (19) | 0.041 (2) | −0.0052 (17) | −0.0051 (17) | −0.0019 (16) |
C165 | 0.043 (2) | 0.042 (2) | 0.050 (2) | 0.0002 (17) | −0.0110 (18) | −0.0043 (17) |
C166 | 0.051 (2) | 0.045 (2) | 0.044 (2) | 0.0026 (18) | −0.0096 (18) | −0.0066 (17) |
C171 | 0.048 (2) | 0.0379 (19) | 0.045 (2) | −0.0035 (17) | −0.0084 (18) | −0.0018 (16) |
N172 | 0.047 (2) | 0.0417 (18) | 0.051 (2) | −0.0017 (15) | −0.0038 (16) | −0.0073 (15) |
C173 | 0.042 (2) | 0.0364 (19) | 0.050 (2) | 0.0016 (16) | −0.0064 (17) | −0.0040 (16) |
N174 | 0.0464 (19) | 0.0352 (16) | 0.0454 (18) | −0.0006 (14) | −0.0057 (15) | −0.0010 (14) |
C175 | 0.048 (2) | 0.0375 (19) | 0.0402 (19) | −0.0024 (17) | −0.0063 (17) | −0.0026 (15) |
N176 | 0.048 (2) | 0.0383 (17) | 0.0452 (18) | −0.0039 (15) | −0.0058 (15) | −0.0017 (14) |
Zn2A | 0.0400 (9) | 0.0367 (11) | 0.0522 (10) | −0.0027 (7) | −0.0054 (7) | 0.0081 (7) |
I11A | 0.0754 (14) | 0.0331 (9) | 0.0655 (8) | 0.0028 (6) | −0.0004 (7) | −0.0046 (6) |
I12A | 0.0648 (10) | 0.0617 (12) | 0.0484 (10) | −0.0242 (8) | 0.0055 (10) | 0.0001 (7) |
I21A | 0.0525 (5) | 0.0824 (8) | 0.0617 (7) | 0.0082 (4) | 0.0094 (4) | 0.0265 (5) |
I22A | 0.0650 (6) | 0.0416 (4) | 0.0766 (9) | 0.0063 (3) | −0.0035 (5) | 0.0003 (3) |
I31A | 0.0571 (12) | 0.0354 (7) | 0.0686 (6) | −0.0025 (7) | 0.0098 (7) | −0.0090 (4) |
I32A | 0.0728 (11) | 0.0473 (6) | 0.0522 (8) | 0.0025 (6) | −0.0026 (8) | 0.0048 (5) |
Zn2B | 0.053 (3) | 0.041 (2) | 0.091 (5) | −0.006 (2) | −0.028 (3) | 0.021 (3) |
I11B | 0.120 (3) | 0.0383 (12) | 0.0597 (6) | 0.0178 (15) | −0.0134 (12) | −0.0013 (6) |
I12B | 0.0632 (10) | 0.0649 (12) | 0.0741 (16) | −0.0202 (8) | −0.0208 (11) | 0.0132 (11) |
I21B | 0.0751 (16) | 0.148 (4) | 0.097 (3) | −0.014 (2) | −0.0025 (16) | 0.073 (3) |
I22B | 0.089 (3) | 0.0388 (7) | 0.170 (6) | 0.0101 (9) | −0.055 (4) | 0.0082 (14) |
I31B | 0.049 (2) | 0.0315 (15) | 0.090 (3) | −0.0050 (15) | 0.0246 (18) | −0.0136 (13) |
I32B | 0.074 (2) | 0.0376 (14) | 0.0594 (16) | 0.0180 (15) | 0.0228 (18) | 0.0091 (10) |
C201 | 0.071 (6) | 0.247 (18) | 0.093 (6) | −0.004 (8) | 0.006 (5) | 0.003 (9) |
C202 | 0.079 (7) | 0.27 (2) | 0.158 (13) | 0.018 (10) | 0.022 (7) | 0.034 (14) |
C203 | 0.159 (14) | 0.214 (19) | 0.127 (10) | 0.076 (14) | 0.036 (10) | 0.036 (12) |
C204 | 0.125 (9) | 0.215 (17) | 0.099 (8) | −0.003 (10) | 0.008 (6) | −0.009 (9) |
C205 | 0.161 (14) | 0.31 (2) | 0.174 (17) | −0.036 (17) | 0.047 (13) | −0.080 (19) |
C206 | 0.089 (8) | 0.31 (2) | 0.135 (11) | −0.020 (11) | 0.030 (7) | −0.041 (14) |
C207 | 0.080 (7) | 0.29 (2) | 0.097 (7) | −0.027 (10) | 0.001 (5) | −0.001 (10) |
C208 | 0.112 (10) | 0.264 (19) | 0.145 (11) | −0.023 (12) | −0.030 (9) | −0.018 (13) |
C209 | 0.174 (17) | 0.222 (19) | 0.161 (14) | −0.055 (17) | −0.024 (13) | 0.032 (15) |
O21A | 0.074 (9) | 0.165 (15) | 0.148 (13) | 0.031 (9) | 0.034 (8) | 0.003 (10) |
O21B | 0.33 (5) | 0.36 (5) | 0.31 (4) | −0.16 (4) | 0.04 (4) | 0.09 (4) |
C301 | 0.16 (2) | 0.077 (10) | 0.105 (13) | 0.010 (11) | 0.059 (14) | 0.001 (9) |
C302 | 0.17 (2) | 0.066 (9) | 0.138 (18) | 0.022 (11) | 0.086 (17) | 0.032 (11) |
C303 | 0.116 (15) | 0.076 (10) | 0.108 (14) | −0.011 (10) | 0.043 (12) | 0.039 (10) |
C304 | 0.22 (3) | 0.068 (10) | 0.136 (19) | 0.033 (15) | 0.12 (2) | 0.036 (12) |
C305 | 0.16 (2) | 0.085 (13) | 0.18 (3) | −0.023 (14) | 0.07 (2) | −0.034 (15) |
C306 | 0.11 (2) | 0.077 (15) | 0.61 (11) | −0.026 (15) | 0.05 (4) | −0.01 (3) |
C307 | 0.128 (18) | 0.100 (14) | 0.124 (17) | −0.019 (13) | 0.024 (14) | −0.004 (12) |
C308 | 0.092 (11) | 0.105 (12) | 0.115 (13) | 0.024 (10) | 0.060 (11) | 0.043 (11) |
C309 | 0.110 (15) | 0.23 (3) | 0.051 (8) | 0.025 (17) | 0.002 (9) | −0.019 (12) |
O310 | 0.109 (13) | 0.42 (4) | 0.19 (2) | 0.01 (2) | 0.053 (14) | −0.16 (2) |
C90A | 0.40 (6) | 0.39 (6) | 0.31 (5) | 0.02 (4) | 0.13 (5) | −0.09 (4) |
C91A | 0.38 (5) | 0.36 (6) | 0.30 (5) | −0.03 (4) | 0.16 (4) | −0.08 (4) |
C92A | 0.36 (5) | 0.35 (6) | 0.30 (5) | −0.02 (4) | 0.15 (4) | −0.06 (4) |
C93A | 0.37 (5) | 0.36 (6) | 0.32 (5) | 0.00 (4) | 0.14 (4) | −0.06 (4) |
C94A | 0.38 (5) | 0.38 (6) | 0.34 (5) | 0.01 (4) | 0.14 (4) | −0.05 (4) |
C95A | 0.38 (5) | 0.39 (6) | 0.33 (5) | 0.03 (4) | 0.12 (5) | −0.08 (4) |
C90B | 0.43 (4) | 0.51 (5) | 0.33 (4) | −0.11 (4) | 0.30 (3) | 0.07 (4) |
C91B | 0.41 (4) | 0.48 (4) | 0.31 (4) | −0.13 (3) | 0.26 (3) | 0.08 (3) |
C92B | 0.43 (4) | 0.45 (5) | 0.39 (4) | −0.11 (4) | 0.27 (4) | 0.08 (4) |
C93B | 0.45 (4) | 0.48 (5) | 0.41 (4) | −0.11 (4) | 0.26 (4) | 0.07 (4) |
C94B | 0.41 (4) | 0.51 (5) | 0.37 (4) | −0.04 (4) | 0.27 (4) | 0.07 (4) |
C95B | 0.43 (4) | 0.49 (5) | 0.32 (4) | −0.06 (4) | 0.29 (3) | 0.08 (3) |
C90C | 0.14 (2) | 0.23 (3) | 0.033 (13) | 0.05 (2) | −0.041 (14) | 0.015 (16) |
C91C | 0.12 (2) | 0.21 (3) | 0.022 (12) | 0.04 (2) | −0.017 (14) | −0.035 (16) |
C92C | 0.070 (16) | 0.17 (3) | 0.028 (11) | 0.019 (18) | −0.009 (10) | −0.048 (15) |
C93C | 0.06 (2) | 0.18 (3) | 0.06 (2) | 0.013 (16) | 0.008 (12) | 0.003 (16) |
C94C | 0.053 (15) | 0.16 (3) | 0.026 (11) | 0.023 (17) | 0.008 (9) | 0.021 (14) |
C95C | 0.080 (15) | 0.14 (2) | 0.033 (13) | −0.018 (16) | −0.025 (11) | −0.007 (15) |
C90D | 0.16 (3) | 0.33 (4) | 0.27 (3) | −0.12 (3) | −0.02 (3) | −0.03 (3) |
C91D | 0.25 (3) | 0.40 (4) | 0.31 (4) | −0.01 (3) | 0.02 (3) | −0.04 (3) |
C92D | 0.31 (4) | 0.43 (4) | 0.33 (4) | −0.01 (4) | 0.04 (4) | −0.03 (4) |
C93D | 0.31 (3) | 0.44 (5) | 0.31 (4) | −0.05 (4) | 0.09 (3) | 0.00 (4) |
C94D | 0.22 (3) | 0.43 (4) | 0.31 (4) | −0.12 (3) | 0.10 (3) | 0.04 (4) |
C95D | 0.20 (3) | 0.40 (4) | 0.31 (4) | −0.09 (3) | 0.04 (3) | 0.04 (3) |
C90E | 0.35 (4) | 0.25 (3) | 0.34 (4) | 0.01 (3) | 0.14 (3) | 0.02 (4) |
C91E | 0.39 (4) | 0.25 (3) | 0.36 (4) | −0.01 (4) | 0.05 (4) | −0.02 (4) |
C92E | 0.40 (4) | 0.24 (3) | 0.33 (4) | −0.07 (4) | 0.04 (3) | −0.12 (3) |
C93E | 0.35 (4) | 0.26 (3) | 0.33 (4) | −0.10 (3) | 0.12 (3) | −0.12 (3) |
C94E | 0.34 (4) | 0.34 (4) | 0.34 (4) | −0.09 (4) | 0.18 (3) | −0.02 (3) |
C95E | 0.33 (4) | 0.34 (4) | 0.34 (4) | −0.05 (3) | 0.20 (3) | 0.02 (4) |
C90F | 0.65 (5) | 0.80 (6) | 0.60 (5) | −0.20 (4) | 0.50 (4) | 0.10 (4) |
C91F | 0.68 (5) | 0.78 (6) | 0.65 (5) | −0.18 (4) | 0.41 (5) | 0.10 (4) |
C92F | 0.68 (5) | 0.80 (6) | 0.67 (5) | −0.14 (5) | 0.40 (5) | 0.10 (4) |
C93F | 0.70 (6) | 0.83 (6) | 0.68 (5) | −0.14 (5) | 0.40 (5) | 0.10 (4) |
C94F | 0.68 (5) | 0.82 (6) | 0.64 (5) | −0.17 (5) | 0.46 (4) | 0.12 (4) |
C95F | 0.64 (5) | 0.81 (6) | 0.60 (5) | −0.20 (4) | 0.50 (4) | 0.12 (4) |
Zn1—N161i | 2.070 (4) | C302—H302 | 0.9500 |
Zn1—N101 | 2.074 (4) | C303—C304 | 1.26 (4) |
Zn1—I12B | 2.480 (5) | C303—H303 | 0.9500 |
Zn1—I11A | 2.520 (5) | C304—C305 | 1.47 (4) |
Zn1—I11B | 2.558 (6) | C304—H304 | 0.9500 |
Zn1—I12A | 2.591 (4) | C305—C306 | 1.49 (3) |
Zn3—N151ii | 2.055 (4) | C305—H305 | 0.9500 |
Zn3—N121 | 2.077 (3) | C306—H306 | 0.9500 |
Zn3—I31A | 2.506 (4) | C307—C308 | 1.29 (3) |
Zn3—I32B | 2.521 (6) | C307—H307 | 0.9500 |
Zn3—I32A | 2.558 (3) | C308—C309 | 1.43 (3) |
Zn3—I31B | 2.625 (9) | C308—H308 | 0.9500 |
N101—C102 | 1.325 (6) | C309—O310 | 1.28 (3) |
N101—C106 | 1.338 (7) | C309—H309 | 0.9500 |
C102—C103 | 1.391 (6) | C90A—C95A | 1.53 (2) |
C102—H102 | 0.9500 | C90A—C91A | 1.55 (2) |
C103—C104 | 1.394 (6) | C90A—H90A | 0.9900 |
C103—H103 | 0.9500 | C90A—H90B | 0.9900 |
C104—C105 | 1.373 (6) | C91A—C92A | 1.54 (2) |
C104—C131 | 1.481 (6) | C91A—H91A | 0.9900 |
C105—C106 | 1.374 (7) | C91A—H91B | 0.9900 |
C105—H105 | 0.9500 | C92A—C93A | 1.53 (2) |
C106—H106 | 0.9500 | C92A—H92A | 0.9900 |
N111—C116 | 1.333 (7) | C92A—H92B | 0.9900 |
N111—C112 | 1.340 (7) | C93A—C94A | 1.54 (2) |
N111—Zn2B | 2.053 (11) | C93A—H93A | 0.9900 |
N111—Zn2A | 2.069 (7) | C93A—H93B | 0.9900 |
C112—C113 | 1.385 (7) | C94A—C95A | 1.54 (2) |
C112—H112 | 0.9500 | C94A—H94A | 0.9900 |
C113—C114 | 1.384 (6) | C94A—H94B | 0.9900 |
C113—H113 | 0.9500 | C95A—H95A | 0.9900 |
C114—C115 | 1.390 (7) | C95A—H95B | 0.9900 |
C114—C133 | 1.490 (6) | C90B—C91B | 1.499 (19) |
C115—C116 | 1.378 (7) | C90B—C95B | 1.505 (19) |
C115—H115 | 0.9500 | C90B—H90C | 0.9900 |
C116—H116 | 0.9500 | C90B—H90D | 0.9900 |
N121—C122 | 1.332 (6) | C91B—C92B | 1.522 (19) |
N121—C126 | 1.344 (6) | C91B—H91C | 0.9900 |
C122—C123 | 1.384 (6) | C91B—H91D | 0.9900 |
C122—H122 | 0.9500 | C92B—C93B | 1.53 (2) |
C123—C124 | 1.377 (6) | C92B—H92C | 0.9900 |
C123—H123 | 0.9500 | C92B—H92D | 0.9900 |
C124—C125 | 1.384 (7) | C93B—C94B | 1.55 (2) |
C124—C135 | 1.493 (5) | C93B—H93C | 0.9900 |
C125—C126 | 1.372 (6) | C93B—H93D | 0.9900 |
C125—H125 | 0.9500 | C94B—C95B | 1.507 (19) |
C126—H126 | 0.9500 | C94B—H94C | 0.9900 |
C131—N136 | 1.333 (6) | C94B—H94D | 0.9900 |
C131—N132 | 1.335 (6) | C95B—H95C | 0.9900 |
N132—C133 | 1.325 (6) | C95B—H95D | 0.9900 |
C133—N134 | 1.350 (6) | C90C—C91C | 1.510 (19) |
N134—C135 | 1.329 (6) | C90C—C95C | 1.514 (18) |
C135—N136 | 1.339 (6) | C90C—H90E | 0.9900 |
N141—C142 | 1.319 (9) | C90C—H90F | 0.9900 |
N141—C146 | 1.335 (7) | C91C—C92C | 1.482 (19) |
N141—Zn2A | 2.044 (7) | C91C—H91E | 0.9900 |
N141—Zn2B | 2.113 (12) | C91C—H91F | 0.9900 |
C142—C143 | 1.367 (10) | C92C—C93C | 1.479 (18) |
C142—H142 | 0.9500 | C92C—H92E | 0.9900 |
C143—C144 | 1.382 (7) | C92C—H92F | 0.9900 |
C143—H143 | 0.9500 | C93C—C94C | 1.506 (18) |
C144—C145 | 1.367 (8) | C93C—H93E | 0.9900 |
C144—C171 | 1.481 (7) | C93C—H93F | 0.9900 |
C145—C146 | 1.396 (8) | C94C—C95C | 1.483 (18) |
C145—H145 | 0.9500 | C94C—H94E | 0.9900 |
C146—H146 | 0.9500 | C94C—H94F | 0.9900 |
N151—C152 | 1.320 (8) | C95C—H95E | 0.9900 |
N151—C156 | 1.333 (7) | C95C—H95F | 0.9900 |
N151—Zn3iii | 2.055 (4) | C90D—C91D | 1.55 (2) |
C152—C153 | 1.374 (10) | C90D—C95D | 1.57 (2) |
C152—H152 | 0.9500 | C90D—H90G | 0.9900 |
C153—C154 | 1.386 (7) | C90D—H90H | 0.9900 |
C153—H153 | 0.9500 | C91D—C92D | 1.54 (2) |
C154—C155 | 1.390 (8) | C91D—H91G | 0.9900 |
C154—C173 | 1.472 (7) | C91D—H91H | 0.9900 |
C155—C156 | 1.375 (9) | C92D—C93D | 1.55 (2) |
C155—H155 | 0.9500 | C92D—H92G | 0.9900 |
C156—H156 | 0.9500 | C92D—H92H | 0.9900 |
N161—C162 | 1.344 (8) | C93D—C94D | 1.56 (2) |
N161—C166 | 1.347 (7) | C93D—H93G | 0.9900 |
N161—Zn1iv | 2.070 (4) | C93D—H93H | 0.9900 |
C162—C163 | 1.374 (7) | C94D—C95D | 1.55 (2) |
C162—H162 | 0.9500 | C94D—H94G | 0.9900 |
C163—C164 | 1.395 (7) | C94D—H94H | 0.9900 |
C163—H163 | 0.9500 | C95D—H95G | 0.9900 |
C164—C165 | 1.381 (8) | C95D—H95H | 0.9900 |
C164—C175 | 1.486 (6) | C90E—C95E | 1.54 (2) |
C165—C166 | 1.376 (6) | C90E—C91E | 1.58 (2) |
C165—H165 | 0.9500 | C90E—H90I | 0.9900 |
C166—H166 | 0.9500 | C90E—H90J | 0.9900 |
C171—N172 | 1.325 (7) | C91E—C92E | 1.54 (2) |
C171—N176 | 1.331 (6) | C91E—H91I | 0.9900 |
N172—C173 | 1.330 (6) | C91E—H91J | 0.9900 |
C173—N174 | 1.332 (6) | C92E—C93E | 1.56 (2) |
N174—C175 | 1.324 (7) | C92E—H92I | 0.9900 |
C175—N176 | 1.339 (6) | C92E—H92J | 0.9900 |
Zn2A—I21A | 2.525 (4) | C93E—C94E | 1.54 (2) |
Zn2A—I22A | 2.537 (5) | C93E—H93I | 0.9900 |
Zn2B—I21B | 2.543 (9) | C93E—H93J | 0.9900 |
Zn2B—I22B | 2.559 (9) | C94E—C95E | 1.58 (2) |
C201—C202 | 1.341 (18) | C94E—H94I | 0.9900 |
C201—C206 | 1.39 (2) | C94E—H94J | 0.9900 |
C201—C207 | 1.62 (2) | C95E—H95I | 0.9900 |
C202—C203 | 1.42 (2) | C95E—H95J | 0.9900 |
C202—H202 | 0.9500 | C90F—C91F | 1.53 (2) |
C203—C204 | 1.38 (2) | C90F—C95F | 1.54 (2) |
C203—H203 | 0.9500 | C90F—H90K | 0.9900 |
C204—C205 | 1.48 (2) | C90F—H90L | 0.9900 |
C204—H204 | 0.9500 | C91F—C92F | 1.53 (2) |
C205—C206 | 1.43 (3) | C91F—H91K | 0.9900 |
C205—H205 | 0.9500 | C91F—H91L | 0.9900 |
C206—H206 | 0.9500 | C92F—C93F | 1.55 (2) |
C207—C208 | 1.34 (2) | C92F—H92K | 0.9900 |
C207—H207 | 0.9500 | C92F—H92L | 0.9900 |
C208—C209 | 1.63 (3) | C93F—C94F | 1.55 (2) |
C208—H208 | 0.9500 | C93F—H93K | 0.9900 |
C209—O21A | 1.17 (3) | C93F—H93L | 0.9900 |
C209—O21B | 1.20 (4) | C94F—C95F | 1.54 (2) |
C209—H209 | 0.9500 | C94F—H94K | 0.9900 |
C301—C302 | 1.46 (3) | C94F—H94L | 0.9900 |
C301—C307 | 1.49 (3) | C95F—H95K | 0.9900 |
C301—C306 | 1.50 (3) | C95F—H95L | 0.9900 |
C302—C303 | 1.25 (3) | ||
N161i—Zn1—N101 | 97.16 (15) | C309—C308—H308 | 122.3 |
N161i—Zn1—I12B | 109.37 (19) | O310—C309—C308 | 116 (2) |
N101—Zn1—I12B | 104.57 (19) | O310—C309—H309 | 122.2 |
N161i—Zn1—I11A | 107.93 (17) | C308—C309—H309 | 122.2 |
N101—Zn1—I11A | 112.27 (16) | C95A—C90A—C91A | 111 (2) |
N161i—Zn1—I11B | 104.81 (19) | C95A—C90A—H90A | 109.5 |
N101—Zn1—I11B | 106.1 (3) | C91A—C90A—H90A | 109.5 |
I12B—Zn1—I11B | 130.05 (18) | C95A—C90A—H90B | 109.5 |
N161i—Zn1—I12A | 106.99 (18) | C91A—C90A—H90B | 109.5 |
N101—Zn1—I12A | 101.63 (17) | H90A—C90A—H90B | 108.1 |
I11A—Zn1—I12A | 126.81 (14) | C92A—C91A—C90A | 108 (3) |
N151ii—Zn3—N121 | 99.94 (16) | C92A—C91A—H91A | 110.2 |
N151ii—Zn3—I31A | 106.45 (15) | C90A—C91A—H91A | 110.2 |
N121—Zn3—I31A | 112.18 (17) | C92A—C91A—H91B | 110.2 |
N151ii—Zn3—I32B | 111.1 (3) | C90A—C91A—H91B | 110.2 |
N121—Zn3—I32B | 106.31 (17) | H91A—C91A—H91B | 108.5 |
N151ii—Zn3—I32A | 106.80 (17) | C93A—C92A—C91A | 110 (3) |
N121—Zn3—I32A | 105.89 (13) | C93A—C92A—H92A | 109.8 |
I31A—Zn3—I32A | 123.06 (13) | C91A—C92A—H92A | 109.8 |
N151ii—Zn3—I31B | 108.2 (2) | C93A—C92A—H92B | 109.8 |
N121—Zn3—I31B | 106.6 (3) | C91A—C92A—H92B | 109.8 |
I32B—Zn3—I31B | 122.2 (3) | H92A—C92A—H92B | 108.2 |
C102—N101—C106 | 118.9 (4) | C92A—C93A—C94A | 110 (2) |
C102—N101—Zn1 | 123.7 (3) | C92A—C93A—H93A | 109.7 |
C106—N101—Zn1 | 117.2 (3) | C94A—C93A—H93A | 109.7 |
N101—C102—C103 | 122.1 (4) | C92A—C93A—H93B | 109.7 |
N101—C102—H102 | 119.0 | C94A—C93A—H93B | 109.7 |
C103—C102—H102 | 119.0 | H93A—C93A—H93B | 108.2 |
C102—C103—C104 | 118.4 (4) | C93A—C94A—C95A | 109 (3) |
C102—C103—H103 | 120.8 | C93A—C94A—H94A | 110.0 |
C104—C103—H103 | 120.8 | C95A—C94A—H94A | 110.0 |
C105—C104—C103 | 119.2 (4) | C93A—C94A—H94B | 110.0 |
C105—C104—C131 | 119.7 (4) | C95A—C94A—H94B | 110.0 |
C103—C104—C131 | 121.1 (4) | H94A—C94A—H94B | 108.4 |
C104—C105—C106 | 118.6 (5) | C90A—C95A—C94A | 109 (3) |
C104—C105—H105 | 120.7 | C90A—C95A—H95A | 109.9 |
C106—C105—H105 | 120.7 | C94A—C95A—H95A | 109.9 |
N101—C106—C105 | 122.8 (4) | C90A—C95A—H95B | 109.9 |
N101—C106—H106 | 118.6 | C94A—C95A—H95B | 109.9 |
C105—C106—H106 | 118.6 | H95A—C95A—H95B | 108.3 |
C116—N111—C112 | 118.4 (4) | C91B—C90B—C95B | 121 (2) |
C116—N111—Zn2B | 127.4 (5) | C91B—C90B—H90C | 107.0 |
C112—N111—Zn2B | 113.8 (5) | C95B—C90B—H90C | 107.0 |
C116—N111—Zn2A | 119.6 (4) | C91B—C90B—H90D | 107.0 |
C112—N111—Zn2A | 122.0 (4) | C95B—C90B—H90D | 107.0 |
N111—C112—C113 | 123.1 (4) | H90C—C90B—H90D | 106.7 |
N111—C112—H112 | 118.4 | C90B—C91B—C92B | 116 (2) |
C113—C112—H112 | 118.4 | C90B—C91B—H91C | 108.4 |
C114—C113—C112 | 118.3 (5) | C92B—C91B—H91C | 108.4 |
C114—C113—H113 | 120.8 | C90B—C91B—H91D | 108.4 |
C112—C113—H113 | 120.8 | C92B—C91B—H91D | 108.4 |
C113—C114—C115 | 118.3 (4) | H91C—C91B—H91D | 107.4 |
C113—C114—C133 | 121.9 (4) | C91B—C92B—C93B | 107 (2) |
C115—C114—C133 | 119.7 (4) | C91B—C92B—H92C | 110.3 |
C116—C115—C114 | 119.8 (5) | C93B—C92B—H92C | 110.3 |
C116—C115—H115 | 120.1 | C91B—C92B—H92D | 110.3 |
C114—C115—H115 | 120.1 | C93B—C92B—H92D | 110.3 |
N111—C116—C115 | 122.0 (5) | H92C—C92B—H92D | 108.6 |
N111—C116—H116 | 119.0 | C92B—C93B—C94B | 110 (3) |
C115—C116—H116 | 119.0 | C92B—C93B—H93C | 109.6 |
C122—N121—C126 | 118.2 (4) | C94B—C93B—H93C | 109.6 |
C122—N121—Zn3 | 123.7 (3) | C92B—C93B—H93D | 109.6 |
C126—N121—Zn3 | 118.0 (3) | C94B—C93B—H93D | 109.6 |
N121—C122—C123 | 122.3 (4) | H93C—C93B—H93D | 108.1 |
N121—C122—H122 | 118.8 | C95B—C94B—C93B | 109 (2) |
C123—C122—H122 | 118.8 | C95B—C94B—H94C | 109.8 |
C124—C123—C122 | 119.2 (4) | C93B—C94B—H94C | 109.8 |
C124—C123—H123 | 120.4 | C95B—C94B—H94D | 109.8 |
C122—C123—H123 | 120.4 | C93B—C94B—H94D | 109.8 |
C123—C124—C125 | 118.4 (4) | H94C—C94B—H94D | 108.2 |
C123—C124—C135 | 122.3 (4) | C90B—C95B—C94B | 113 (2) |
C125—C124—C135 | 119.2 (4) | C90B—C95B—H95C | 108.9 |
C126—C125—C124 | 119.1 (4) | C94B—C95B—H95C | 108.9 |
C126—C125—H125 | 120.4 | C90B—C95B—H95D | 108.9 |
C124—C125—H125 | 120.4 | C94B—C95B—H95D | 108.9 |
N121—C126—C125 | 122.5 (5) | H95C—C95B—H95D | 107.8 |
N121—C126—H126 | 118.7 | C91C—C90C—C95C | 102.6 (19) |
C125—C126—H126 | 118.7 | C91C—C90C—H90E | 111.3 |
N136—C131—N132 | 124.8 (4) | C95C—C90C—H90E | 111.3 |
N136—C131—C104 | 117.0 (4) | C91C—C90C—H90F | 111.3 |
N132—C131—C104 | 118.2 (4) | C95C—C90C—H90F | 111.3 |
C133—N132—C131 | 114.7 (4) | H90E—C90C—H90F | 109.2 |
N132—C133—N134 | 126.0 (4) | C92C—C91C—C90C | 116 (2) |
N132—C133—C114 | 116.1 (4) | C92C—C91C—H91E | 108.3 |
N134—C133—C114 | 117.9 (4) | C90C—C91C—H91E | 108.3 |
C135—N134—C133 | 113.6 (4) | C92C—C91C—H91F | 108.3 |
N134—C135—N136 | 125.5 (4) | C90C—C91C—H91F | 108.3 |
N134—C135—C124 | 119.2 (4) | H91E—C91C—H91F | 107.4 |
N136—C135—C124 | 115.2 (4) | C93C—C92C—C91C | 121 (2) |
C131—N136—C135 | 115.0 (4) | C93C—C92C—H92E | 107.0 |
C142—N141—C146 | 118.0 (5) | C91C—C92C—H92E | 107.0 |
C142—N141—Zn2A | 115.9 (4) | C93C—C92C—H92F | 107.0 |
C146—N141—Zn2A | 126.1 (4) | C91C—C92C—H92F | 107.0 |
C142—N141—Zn2B | 125.1 (5) | H92E—C92C—H92F | 106.8 |
C146—N141—Zn2B | 116.7 (6) | C92C—C93C—C94C | 114.5 (19) |
N141—C142—C143 | 123.0 (6) | C92C—C93C—H93E | 108.6 |
N141—C142—H142 | 118.5 | C94C—C93C—H93E | 108.6 |
C143—C142—H142 | 118.5 | C92C—C93C—H93F | 108.6 |
C142—C143—C144 | 119.7 (6) | C94C—C93C—H93F | 108.6 |
C142—C143—H143 | 120.2 | H93E—C93C—H93F | 107.6 |
C144—C143—H143 | 120.2 | C95C—C94C—C93C | 116.7 (19) |
C145—C144—C143 | 117.9 (5) | C95C—C94C—H94E | 108.1 |
C145—C144—C171 | 121.6 (4) | C93C—C94C—H94E | 108.1 |
C143—C144—C171 | 120.3 (5) | C95C—C94C—H94F | 108.1 |
C144—C145—C146 | 119.1 (5) | C93C—C94C—H94F | 108.1 |
C144—C145—H145 | 120.5 | H94E—C94C—H94F | 107.3 |
C146—C145—H145 | 120.5 | C94C—C95C—C90C | 112.8 (19) |
N141—C146—C145 | 122.2 (6) | C94C—C95C—H95E | 109.0 |
N141—C146—H146 | 118.9 | C90C—C95C—H95E | 109.0 |
C145—C146—H146 | 118.9 | C94C—C95C—H95F | 109.0 |
C152—N151—C156 | 117.6 (5) | C90C—C95C—H95F | 109.0 |
C152—N151—Zn3iii | 119.9 (4) | H95E—C95C—H95F | 107.8 |
C156—N151—Zn3iii | 122.5 (4) | C91D—C90D—C95D | 101 (2) |
N151—C152—C153 | 123.8 (5) | C91D—C90D—H90G | 111.6 |
N151—C152—H152 | 118.1 | C95D—C90D—H90G | 111.6 |
C153—C152—H152 | 118.1 | C91D—C90D—H90H | 111.6 |
C152—C153—C154 | 118.9 (5) | C95D—C90D—H90H | 111.6 |
C152—C153—H153 | 120.6 | H90G—C90D—H90H | 109.4 |
C154—C153—H153 | 120.6 | C92D—C91D—C90D | 101 (2) |
C153—C154—C155 | 117.4 (5) | C92D—C91D—H91G | 111.6 |
C153—C154—C173 | 121.8 (5) | C90D—C91D—H91G | 111.6 |
C155—C154—C173 | 120.7 (4) | C92D—C91D—H91H | 111.6 |
C156—C155—C154 | 119.4 (5) | C90D—C91D—H91H | 111.6 |
C156—C155—H155 | 120.3 | H91G—C91D—H91H | 109.4 |
C154—C155—H155 | 120.3 | C91D—C92D—C93D | 108 (2) |
N151—C156—C155 | 122.7 (5) | C91D—C92D—H92G | 110.2 |
N151—C156—H156 | 118.6 | C93D—C92D—H92G | 110.2 |
C155—C156—H156 | 118.6 | C91D—C92D—H92H | 110.2 |
C162—N161—C166 | 118.1 (4) | C93D—C92D—H92H | 110.2 |
C162—N161—Zn1iv | 118.7 (3) | H92G—C92D—H92H | 108.5 |
C166—N161—Zn1iv | 123.1 (4) | C92D—C93D—C94D | 110 (3) |
N161—C162—C163 | 123.3 (5) | C92D—C93D—H93G | 109.6 |
N161—C162—H162 | 118.3 | C94D—C93D—H93G | 109.6 |
C163—C162—H162 | 118.3 | C92D—C93D—H93H | 109.6 |
C162—C163—C164 | 118.2 (6) | C94D—C93D—H93H | 109.6 |
C162—C163—H163 | 120.9 | H93G—C93D—H93H | 108.1 |
C164—C163—H163 | 120.9 | C95D—C94D—C93D | 102 (2) |
C165—C164—C163 | 118.7 (4) | C95D—C94D—H94G | 111.4 |
C165—C164—C175 | 121.5 (4) | C93D—C94D—H94G | 111.4 |
C163—C164—C175 | 119.8 (5) | C95D—C94D—H94H | 111.4 |
C166—C165—C164 | 119.7 (5) | C93D—C94D—H94H | 111.4 |
C166—C165—H165 | 120.2 | H94G—C94D—H94H | 109.3 |
C164—C165—H165 | 120.2 | C94D—C95D—C90D | 102 (2) |
N161—C166—C165 | 122.0 (5) | C94D—C95D—H95G | 111.3 |
N161—C166—H166 | 119.0 | C90D—C95D—H95G | 111.3 |
C165—C166—H166 | 119.0 | C94D—C95D—H95H | 111.3 |
N172—C171—N176 | 125.9 (4) | C90D—C95D—H95H | 111.3 |
N172—C171—C144 | 116.8 (4) | H95G—C95D—H95H | 109.2 |
N176—C171—C144 | 117.4 (5) | C95E—C90E—C91E | 106 (3) |
C171—N172—C173 | 114.3 (4) | C95E—C90E—H90I | 110.5 |
N172—C173—N174 | 125.6 (5) | C91E—C90E—H90I | 110.5 |
N172—C173—C154 | 117.2 (4) | C95E—C90E—H90J | 110.5 |
N174—C173—C154 | 117.2 (4) | C91E—C90E—H90J | 110.5 |
C175—N174—C173 | 114.4 (4) | H90I—C90E—H90J | 108.7 |
N174—C175—N176 | 125.5 (4) | C92E—C91E—C90E | 103 (2) |
N174—C175—C164 | 117.1 (4) | C92E—C91E—H91I | 111.3 |
N176—C175—C164 | 117.4 (4) | C90E—C91E—H91I | 111.3 |
C171—N176—C175 | 114.1 (4) | C92E—C91E—H91J | 111.3 |
N141—Zn2A—N111 | 102.4 (3) | C90E—C91E—H91J | 111.3 |
N141—Zn2A—I21A | 106.1 (3) | H91I—C91E—H91J | 109.2 |
N111—Zn2A—I21A | 102.7 (2) | C91E—C92E—C93E | 105 (2) |
N141—Zn2A—I22A | 107.6 (2) | C91E—C92E—H92I | 110.8 |
N111—Zn2A—I22A | 109.3 (2) | C93E—C92E—H92I | 110.8 |
I21A—Zn2A—I22A | 126.3 (2) | C91E—C92E—H92J | 110.8 |
N111—Zn2B—N141 | 100.6 (5) | C93E—C92E—H92J | 110.8 |
N111—Zn2B—I21B | 112.4 (5) | H92I—C92E—H92J | 108.9 |
N141—Zn2B—I21B | 112.0 (5) | C94E—C93E—C92E | 107 (3) |
N111—Zn2B—I22B | 101.8 (4) | C94E—C93E—H93I | 110.2 |
N141—Zn2B—I22B | 104.3 (4) | C92E—C93E—H93I | 110.2 |
I21B—Zn2B—I22B | 123.1 (4) | C94E—C93E—H93J | 110.2 |
C202—C201—C206 | 123 (2) | C92E—C93E—H93J | 110.2 |
C202—C201—C207 | 115.0 (17) | H93I—C93E—H93J | 108.5 |
C206—C201—C207 | 122.0 (13) | C93E—C94E—C95E | 104 (2) |
C201—C202—C203 | 117 (2) | C93E—C94E—H94I | 111.0 |
C201—C202—H202 | 121.5 | C95E—C94E—H94I | 111.0 |
C203—C202—H202 | 121.5 | C93E—C94E—H94J | 111.0 |
C204—C203—C202 | 127.1 (18) | C95E—C94E—H94J | 111.0 |
C204—C203—H203 | 116.4 | H94I—C94E—H94J | 109.0 |
C202—C203—H203 | 116.4 | C90E—C95E—C94E | 102 (2) |
C203—C204—C205 | 113 (2) | C90E—C95E—H95I | 111.3 |
C203—C204—H204 | 123.6 | C94E—C95E—H95I | 111.3 |
C205—C204—H204 | 123.6 | C90E—C95E—H95J | 111.3 |
C206—C205—C204 | 121 (2) | C94E—C95E—H95J | 111.3 |
C206—C205—H205 | 119.7 | H95I—C95E—H95J | 109.2 |
C204—C205—H205 | 119.7 | C91F—C90F—C95F | 118 (3) |
C201—C206—C205 | 119.2 (16) | C91F—C90F—H90K | 107.8 |
C201—C206—H206 | 120.4 | C95F—C90F—H90K | 107.8 |
C205—C206—H206 | 120.4 | C91F—C90F—H90L | 107.8 |
C208—C207—C201 | 119.3 (18) | C95F—C90F—H90L | 107.8 |
C208—C207—H207 | 120.3 | H90K—C90F—H90L | 107.1 |
C201—C207—H207 | 120.3 | C92F—C91F—C90F | 114 (3) |
C207—C208—C209 | 112 (2) | C92F—C91F—H91K | 108.8 |
C207—C208—H208 | 124.1 | C90F—C91F—H91K | 108.8 |
C209—C208—H208 | 124.1 | C92F—C91F—H91L | 108.8 |
O21A—C209—C208 | 121 (2) | C90F—C91F—H91L | 108.8 |
O21B—C209—C208 | 110 (4) | H91K—C91F—H91L | 107.7 |
O21A—C209—H209 | 119.5 | C91F—C92F—C93F | 109 (2) |
C208—C209—H209 | 119.5 | C91F—C92F—H92K | 109.8 |
C302—C301—C307 | 121 (2) | C93F—C92F—H92K | 109.8 |
C302—C301—C306 | 124 (2) | C91F—C92F—H92L | 109.8 |
C307—C301—C306 | 115 (3) | C93F—C92F—H92L | 109.8 |
C303—C302—C301 | 113 (3) | H92K—C92F—H92L | 108.3 |
C303—C302—H302 | 123.7 | C94F—C93F—C92F | 113 (3) |
C301—C302—H302 | 123.7 | C94F—C93F—H93K | 108.9 |
C302—C303—C304 | 128 (3) | C92F—C93F—H93K | 108.9 |
C302—C303—H303 | 115.9 | C94F—C93F—H93L | 108.9 |
C304—C303—H303 | 115.9 | C92F—C93F—H93L | 108.9 |
C303—C304—C305 | 131 (2) | H93K—C93F—H93L | 107.7 |
C303—C304—H304 | 114.6 | C95F—C94F—C93F | 111 (3) |
C305—C304—H304 | 114.6 | C95F—C94F—H94K | 109.5 |
C304—C305—C306 | 107 (3) | C93F—C94F—H94K | 109.5 |
C304—C305—H305 | 126.3 | C95F—C94F—H94L | 109.5 |
C306—C305—H305 | 126.3 | C93F—C94F—H94L | 109.5 |
C305—C306—C301 | 117 (3) | H94K—C94F—H94L | 108.1 |
C305—C306—H306 | 121.5 | C90F—C95F—C94F | 110 (2) |
C301—C306—H306 | 121.5 | C90F—C95F—H95K | 109.7 |
C308—C307—C301 | 133 (3) | C94F—C95F—H95K | 109.7 |
C308—C307—H307 | 113.7 | C90F—C95F—H95L | 109.7 |
C301—C307—H307 | 113.7 | C94F—C95F—H95L | 109.7 |
C307—C308—C309 | 115 (2) | H95K—C95F—H95L | 108.2 |
C307—C308—H308 | 122.3 | ||
C106—N101—C102—C103 | −0.2 (8) | C164—C165—C166—N161 | 0.6 (7) |
Zn1—N101—C102—C103 | 174.4 (4) | C145—C144—C171—N172 | −162.7 (5) |
N101—C102—C103—C104 | 1.7 (8) | C143—C144—C171—N172 | 22.5 (8) |
C102—C103—C104—C105 | −1.0 (8) | C145—C144—C171—N176 | 18.1 (7) |
C102—C103—C104—C131 | 178.0 (5) | C143—C144—C171—N176 | −156.8 (6) |
C103—C104—C105—C106 | −1.1 (10) | N176—C171—N172—C173 | 1.5 (7) |
C131—C104—C105—C106 | 179.9 (6) | C144—C171—N172—C173 | −177.8 (4) |
C102—N101—C106—C105 | −2.1 (10) | C171—N172—C173—N174 | 3.2 (6) |
Zn1—N101—C106—C105 | −177.1 (6) | C171—N172—C173—C154 | −178.5 (4) |
C104—C105—C106—N101 | 2.7 (11) | C153—C154—C173—N172 | −11.6 (7) |
C116—N111—C112—C113 | 0.0 (9) | C155—C154—C173—N172 | 165.0 (5) |
Zn2B—N111—C112—C113 | 173.3 (6) | C153—C154—C173—N174 | 166.8 (6) |
Zn2A—N111—C112—C113 | −179.3 (5) | C155—C154—C173—N174 | −16.6 (7) |
N111—C112—C113—C114 | −0.8 (10) | N172—C173—N174—C175 | −4.1 (6) |
C112—C113—C114—C115 | 0.7 (8) | C154—C173—N174—C175 | 177.7 (4) |
C112—C113—C114—C133 | −179.5 (5) | C173—N174—C175—N176 | 0.3 (6) |
C113—C114—C115—C116 | 0.0 (9) | C173—N174—C175—C164 | 177.8 (4) |
C133—C114—C115—C116 | −179.8 (5) | C165—C164—C175—N174 | −162.5 (4) |
C112—N111—C116—C115 | 0.7 (9) | C163—C164—C175—N174 | 18.8 (6) |
Zn2B—N111—C116—C115 | −171.5 (7) | C165—C164—C175—N176 | 15.2 (6) |
Zn2A—N111—C116—C115 | −179.9 (5) | C163—C164—C175—N176 | −163.5 (5) |
C114—C115—C116—N111 | −0.7 (10) | N172—C171—N176—C175 | −4.6 (6) |
C126—N121—C122—C123 | −1.3 (9) | C144—C171—N176—C175 | 174.6 (4) |
Zn3—N121—C122—C123 | 178.9 (4) | N174—C175—N176—C171 | 3.6 (6) |
N121—C122—C123—C124 | −1.4 (9) | C164—C175—N176—C171 | −173.9 (4) |
C122—C123—C124—C125 | 3.2 (9) | C206—C201—C202—C203 | 1 (2) |
C122—C123—C124—C135 | −173.8 (5) | C207—C201—C202—C203 | 179.2 (12) |
C123—C124—C125—C126 | −2.4 (9) | C201—C202—C203—C204 | 1 (3) |
C135—C124—C125—C126 | 174.7 (6) | C202—C203—C204—C205 | −3 (3) |
C122—N121—C126—C125 | 2.1 (10) | C203—C204—C205—C206 | 2 (3) |
Zn3—N121—C126—C125 | −178.0 (5) | C202—C201—C206—C205 | −1 (2) |
C124—C125—C126—N121 | −0.2 (11) | C207—C201—C206—C205 | −179.7 (15) |
C105—C104—C131—N136 | 6.9 (8) | C204—C205—C206—C201 | 0 (3) |
C103—C104—C131—N136 | −172.2 (5) | C202—C201—C207—C208 | 173.3 (13) |
C105—C104—C131—N132 | −174.3 (6) | C206—C201—C207—C208 | −8.1 (19) |
C103—C104—C131—N132 | 6.6 (8) | C201—C207—C208—C209 | 176.1 (11) |
N136—C131—N132—C133 | −2.5 (8) | C207—C208—C209—O21A | −169.5 (19) |
C104—C131—N132—C133 | 178.8 (5) | C207—C208—C209—O21B | −8 (3) |
C131—N132—C133—N134 | 4.6 (8) | C307—C301—C302—C303 | 175.8 (19) |
C131—N132—C133—C114 | −176.3 (4) | C306—C301—C302—C303 | −2 (3) |
C113—C114—C133—N132 | 172.3 (5) | C301—C302—C303—C304 | 2 (3) |
C115—C114—C133—N132 | −7.9 (7) | C302—C303—C304—C305 | −2 (4) |
C113—C114—C133—N134 | −8.6 (8) | C303—C304—C305—C306 | 1 (4) |
C115—C114—C133—N134 | 171.2 (5) | C304—C305—C306—C301 | −1 (3) |
N132—C133—N134—C135 | −1.0 (8) | C302—C301—C306—C305 | 2 (4) |
C114—C133—N134—C135 | 180.0 (4) | C307—C301—C306—C305 | −176 (2) |
C133—N134—C135—N136 | −5.4 (8) | C302—C301—C307—C308 | −177 (2) |
C133—N134—C135—C124 | 172.2 (4) | C306—C301—C307—C308 | 1 (4) |
C123—C124—C135—N134 | −7.8 (8) | C301—C307—C308—C309 | 171 (2) |
C125—C124—C135—N134 | 175.2 (5) | C307—C308—C309—O310 | −177 (3) |
C123—C124—C135—N136 | 170.1 (5) | C95A—C90A—C91A—C92A | −22 (12) |
C125—C124—C135—N136 | −6.9 (7) | C90A—C91A—C92A—C93A | 70 (6) |
N132—C131—N136—C135 | −3.0 (8) | C91A—C92A—C93A—C94A | −45 (11) |
C104—C131—N136—C135 | 175.7 (4) | C92A—C93A—C94A—C95A | −22 (12) |
N134—C135—N136—C131 | 7.3 (8) | C91A—C90A—C95A—C94A | −44 (11) |
C124—C135—N136—C131 | −170.4 (4) | C93A—C94A—C95A—C90A | 69 (6) |
C146—N141—C142—C143 | −2.1 (13) | C95B—C90B—C91B—C92B | 28 (5) |
Zn2A—N141—C142—C143 | 177.6 (9) | C90B—C91B—C92B—C93B | 18 (5) |
Zn2B—N141—C142—C143 | −177.1 (8) | C91B—C92B—C93B—C94B | −65 (4) |
N141—C142—C143—C144 | −1.1 (16) | C92B—C93B—C94B—C95B | 67 (5) |
C142—C143—C144—C145 | 4.4 (13) | C91B—C90B—C95B—C94B | −28 (6) |
C142—C143—C144—C171 | 179.5 (8) | C93B—C94B—C95B—C90B | −18 (6) |
C143—C144—C145—C146 | −4.5 (9) | C95C—C90C—C91C—C92C | −55 (3) |
C171—C144—C145—C146 | −179.5 (5) | C90C—C91C—C92C—C93C | 27 (5) |
C142—N141—C146—C145 | 1.9 (10) | C91C—C92C—C93C—C94C | −5 (5) |
Zn2A—N141—C146—C145 | −177.7 (5) | C92C—C93C—C94C—C95C | 16 (4) |
Zn2B—N141—C146—C145 | 177.4 (6) | C93C—C94C—C95C—C90C | −50 (3) |
C144—C145—C146—N141 | 1.4 (9) | C91C—C90C—C95C—C94C | 67 (3) |
C156—N151—C152—C153 | −0.5 (11) | C95D—C90D—C91D—C92D | 62 (5) |
Zn3iii—N151—C152—C153 | 179.7 (7) | C90D—C91D—C92D—C93D | 12 (6) |
N151—C152—C153—C154 | −2.0 (13) | C91D—C92D—C93D—C94D | −73 (5) |
C152—C153—C154—C155 | 2.5 (11) | C92D—C93D—C94D—C95D | 44 (5) |
C152—C153—C154—C173 | 179.2 (6) | C93D—C94D—C95D—C90D | 30 (5) |
C153—C154—C155—C156 | −0.7 (9) | C91D—C90D—C95D—C94D | −93 (3) |
C173—C154—C155—C156 | −177.4 (5) | C95E—C90E—C91E—C92E | 73 (5) |
C152—N151—C156—C155 | 2.4 (10) | C90E—C91E—C92E—C93E | 0 (6) |
Zn3iii—N151—C156—C155 | −177.7 (5) | C91E—C92E—C93E—C94E | −70 (5) |
C154—C155—C156—N151 | −1.8 (10) | C92E—C93E—C94E—C95E | 68 (5) |
C166—N161—C162—C163 | −0.7 (9) | C91E—C90E—C95E—C94E | −74 (4) |
Zn1iv—N161—C162—C163 | −176.7 (5) | C93E—C94E—C95E—C90E | 3 (5) |
N161—C162—C163—C164 | −0.2 (10) | C95F—C90F—C91F—C92F | −51 (9) |
C162—C163—C164—C165 | 1.3 (9) | C90F—C91F—C92F—C93F | 6 (12) |
C162—C163—C164—C175 | −180.0 (5) | C91F—C92F—C93F—C94F | 50 (10) |
C163—C164—C165—C166 | −1.5 (7) | C92F—C93F—C94F—C95F | −65 (7) |
C175—C164—C165—C166 | 179.8 (4) | C91F—C90F—C95F—C94F | 37 (9) |
C162—N161—C166—C165 | 0.5 (7) | C93F—C94F—C95F—C90F | 19 (10) |
Zn1iv—N161—C166—C165 | 176.2 (3) |
Symmetry codes: (i) x+1/2, −y+1/2, z+1/2; (ii) x+1/2, y−1/2, z; (iii) x−1/2, y+1/2, z; (iv) x−1/2, −y+1/2, z−1/2. |
D—H···A | D—H | H···A | D···A | D—H···A |
C102—H102···I32Av | 0.95 | 3.26 | 3.858 (6) | 123 |
C102—H102···I32Bv | 0.95 | 3.14 | 3.765 (8) | 125 |
C105—H105···I22Avi | 0.95 | 3.29 | 3.753 (6) | 112 |
C112—H112···I11Avi | 0.95 | 3.07 | 3.754 (6) | 130 |
C112—H112···I11Bvi | 0.95 | 3.12 | 3.790 (6) | 129 |
C115—H115···I31Av | 0.95 | 3.20 | 3.864 (6) | 128 |
C115—H115···I31Bv | 0.95 | 3.26 | 3.900 (9) | 126 |
C116—H116···I22A | 0.95 | 3.13 | 3.790 (5) | 128 |
C116—H116···I22B | 0.95 | 3.08 | 3.692 (5) | 124 |
C122—H122···I31B | 0.95 | 3.29 | 3.886 (10) | 123 |
C126—H126···I32A | 0.95 | 3.06 | 3.697 (6) | 126 |
C126—H126···I32B | 0.95 | 3.11 | 3.716 (8) | 123 |
C142—H142···I22A | 0.95 | 3.31 | 3.815 (8) | 116 |
C146—H146···I21A | 0.95 | 3.17 | 3.779 (6) | 124 |
C146—H146···I21B | 0.95 | 3.15 | 3.846 (8) | 131 |
C156—H156···I31Aiii | 0.95 | 3.05 | 3.708 (8) | 127 |
C156—H156···I31Biii | 0.95 | 3.19 | 3.850 (11) | 128 |
C162—H162···I11Biv | 0.95 | 3.16 | 3.747 (7) | 122 |
C163—H163···O21A | 0.95 | 2.48 | 3.334 (17) | 150 |
C165—H165···O310vii | 0.95 | 2.26 | 3.03 (2) | 137 |
C166—H166···I12Aiv | 0.95 | 3.16 | 3.811 (6) | 127 |
C166—H166···I12Biv | 0.95 | 3.21 | 3.830 (6) | 124 |
C208—H208···I21Aviii | 0.95 | 3.23 | 4.18 (2) | 174 |
C208—H208···I21Bviii | 0.95 | 3.29 | 4.23 (2) | 170 |
Symmetry codes: (iii) x−1/2, y+1/2, z; (iv) x−1/2, −y+1/2, z−1/2; (v) x, y+1, z; (vi) −x+3/2, y−1/2, −z+3/2; (vii) −x+1, −y, −z+1; (viii) −x+1, −y+1, −z+1. |
C120.90H108I11.99N24O12.59Zn5.99 | Z = 2 |
Mr = 4012.53 | F(000) = 3835 |
Triclinic, P1 | Dx = 1.809 Mg m−3 |
a = 14.8292 (6) Å | Cu Kα radiation, λ = 1.54184 Å |
b = 17.9234 (7) Å | Cell parameters from 12515 reflections |
c = 29.9062 (8) Å | θ = 4.1–72.5° |
α = 96.836 (3)° | µ = 21.31 mm−1 |
β = 93.529 (3)° | T = 100 K |
γ = 110.142 (4)° | Block, yellow |
V = 7364.6 (5) Å3 | 0.25 × 0.10 × 0.08 mm |
SuperNova, Dual, Cu at zero, AtlasS2 diffractometer | 29157 independent reflections |
Radiation source: sealed X-ray tube, SuperNova (Cu) X-ray Source | 20081 reflections with I > 2σ(I) |
Mirror monochromator | Rint = 0.061 |
Detector resolution: 5.2332 pixels mm-1 | θmax = 74.6°, θmin = 3.4° |
ω scans | h = −17→18 |
Absorption correction: gaussian CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) Numerical absorption correction based on gaussian integration over a multifaceted crystal model Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. | k = −21→22 |
Tmin = 0.065, Tmax = 0.315 | l = −37→35 |
57508 measured reflections |
Refinement on F2 | Primary atom site location: iterative |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.130 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.439 | H-atom parameters constrained |
S = 1.57 | w = 1/[σ2(Fo2) + (0.2P)2] where P = (Fo2 + 2Fc2)/3 |
29157 reflections | (Δ/σ)max < 0.001 |
2083 parameters | Δρmax = 3.42 e Å−3 |
1062 restraints | Δρmin = −2.97 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) | |
Zn1 | 1.05321 (15) | 1.34642 (16) | 0.90657 (7) | 0.0568 (6) | |
Zn2 | 0.72081 (18) | 0.75356 (15) | 0.56225 (10) | 0.0674 (7) | |
Zn3 | 0.17624 (18) | 1.15736 (18) | 0.74141 (9) | 0.0618 (6) | |
Zn4 | −0.21770 (17) | 0.34870 (14) | 0.39974 (8) | 0.0540 (5) | |
Zn6 | 0.46039 (18) | 0.1741 (2) | 0.21640 (10) | 0.0726 (8) | |
I41 | −0.20949 (11) | 0.46472 (8) | 0.35837 (4) | 0.0683 (4) | |
I42 | −0.35798 (8) | 0.26340 (8) | 0.43759 (5) | 0.0629 (3) | |
I61 | 0.52856 (11) | 0.25762 (16) | 0.29362 (6) | 0.1051 (7) | |
I62 | 0.47792 (14) | 0.04063 (14) | 0.18856 (7) | 0.0979 (6) | |
N101 | 0.9433 (10) | 1.2692 (9) | 0.8590 (5) | 0.055 (3) | |
C102 | 0.8720 (14) | 1.2919 (12) | 0.8456 (6) | 0.063 (5) | |
H102 | 0.8745 | 1.3442 | 0.8576 | 0.076* | |
C103 | 0.7938 (15) | 1.2448 (12) | 0.8151 (8) | 0.072 (6) | |
H103 | 0.7407 | 1.2615 | 0.8089 | 0.086* | |
C104 | 0.7953 (11) | 1.1709 (10) | 0.7932 (5) | 0.050 (4) | |
C105 | 0.8734 (13) | 1.1455 (12) | 0.8072 (6) | 0.058 (4) | |
H105 | 0.8769 | 1.0957 | 0.7942 | 0.069* | |
C106 | 0.9423 (12) | 1.1967 (13) | 0.8400 (6) | 0.062 (5) | |
H106 | 0.9933 | 1.1801 | 0.8502 | 0.075* | |
N111 | 0.6959 (9) | 0.8331 (8) | 0.6108 (5) | 0.055 (3) | |
C112 | 0.7580 (14) | 0.8675 (11) | 0.6489 (7) | 0.062 (5) | |
H112 | 0.8113 | 0.8509 | 0.6549 | 0.075* | |
C113 | 0.7446 (13) | 0.9264 (11) | 0.6789 (7) | 0.060 (4) | |
H113 | 0.7904 | 0.9515 | 0.7048 | 0.072* | |
C114 | 0.6650 (11) | 0.9497 (10) | 0.6720 (6) | 0.051 (4) | |
C115 | 0.6022 (12) | 0.9117 (12) | 0.6330 (7) | 0.062 (5) | |
H115 | 0.5467 | 0.9253 | 0.6266 | 0.075* | |
C116 | 0.6198 (14) | 0.8550 (13) | 0.6038 (8) | 0.076 (6) | |
H116 | 0.5758 | 0.8302 | 0.5773 | 0.091* | |
N121 | 0.2967 (10) | 1.1230 (10) | 0.7381 (5) | 0.055 (3) | |
C122 | 0.3726 (17) | 1.1653 (16) | 0.7668 (10) | 0.094 (9) | |
H122 | 0.3672 | 1.2042 | 0.7900 | 0.112* | |
C123 | 0.4612 (16) | 1.1546 (17) | 0.7642 (10) | 0.094 (9) | |
H123 | 0.5151 | 1.1847 | 0.7858 | 0.113* | |
C124 | 0.4690 (12) | 1.1006 (10) | 0.7303 (6) | 0.051 (4) | |
C125 | 0.3912 (14) | 1.0583 (13) | 0.7015 (8) | 0.071 (6) | |
H125 | 0.3950 | 1.0197 | 0.6777 | 0.086* | |
C126 | 0.3036 (15) | 1.0705 (16) | 0.7063 (8) | 0.079 (6) | |
H126 | 0.2483 | 1.0395 | 0.6858 | 0.095* | |
C131 | 0.7168 (11) | 1.1185 (10) | 0.7595 (6) | 0.050 (4) | |
N132 | 0.7256 (10) | 1.0551 (8) | 0.7351 (5) | 0.052 (3) | |
C133 | 0.6515 (11) | 1.0137 (9) | 0.7041 (6) | 0.048 (3) | |
N134 | 0.5690 (9) | 1.0276 (9) | 0.6983 (5) | 0.051 (3) | |
C135 | 0.5653 (11) | 1.0883 (11) | 0.7271 (6) | 0.054 (4) | |
N136 | 0.6372 (10) | 1.1401 (8) | 0.7565 (5) | 0.052 (3) | |
N141 | 0.5867 (11) | 0.6589 (9) | 0.5536 (6) | 0.059 (4) | |
C142 | 0.5293 (12) | 0.6348 (10) | 0.5152 (6) | 0.053 (4) | |
H142 | 0.5472 | 0.6612 | 0.4897 | 0.064* | |
C143 | 0.4428 (13) | 0.5707 (10) | 0.5123 (6) | 0.055 (4) | |
H143 | 0.4016 | 0.5535 | 0.4846 | 0.066* | |
C144 | 0.4156 (11) | 0.5315 (8) | 0.5488 (6) | 0.047 (3) | |
C145 | 0.4760 (16) | 0.5594 (12) | 0.5887 (8) | 0.069 (5) | |
H145 | 0.4603 | 0.5337 | 0.6146 | 0.082* | |
C146 | 0.5613 (16) | 0.6263 (15) | 0.5906 (8) | 0.080 (7) | |
H146 | 0.6010 | 0.6485 | 0.6185 | 0.095* | |
N151 | −0.0949 (11) | 0.3807 (9) | 0.4451 (5) | 0.058 (3) | |
C152 | −0.0091 (13) | 0.4419 (10) | 0.4418 (6) | 0.050 (3) | |
H152 | −0.0089 | 0.4789 | 0.4216 | 0.061* | |
C153 | 0.0737 (13) | 0.4508 (10) | 0.4661 (6) | 0.053 (4) | |
H153 | 0.1316 | 0.4921 | 0.4616 | 0.063* | |
C154 | 0.0761 (12) | 0.4002 (10) | 0.4981 (6) | 0.050 (3) | |
C155 | −0.0113 (13) | 0.3386 (11) | 0.5032 (7) | 0.061 (5) | |
H155 | −0.0136 | 0.3022 | 0.5241 | 0.074* | |
C156 | −0.0951 (16) | 0.3333 (14) | 0.4757 (9) | 0.083 (8) | |
H156 | −0.1548 | 0.2935 | 0.4796 | 0.099* | |
N161 | 0.1961 (12) | 0.2205 (11) | 0.6868 (5) | 0.060 (4) | |
C162 | 0.2676 (16) | 0.2830 (13) | 0.6899 (7) | 0.066 (5) | |
H162 | 0.3122 | 0.2977 | 0.7165 | 0.079* | |
C163 | 0.2861 (17) | 0.3324 (14) | 0.6571 (8) | 0.074 (6) | |
H163 | 0.3405 | 0.3810 | 0.6615 | 0.088* | |
C164 | 0.2214 (11) | 0.3089 (9) | 0.6160 (6) | 0.049 (3) | |
C165 | 0.1414 (14) | 0.2397 (12) | 0.6128 (6) | 0.062 (5) | |
H165 | 0.0948 | 0.2227 | 0.5869 | 0.074* | |
C166 | 0.1310 (14) | 0.1955 (13) | 0.6486 (6) | 0.067 (5) | |
H166 | 0.0774 | 0.1467 | 0.6465 | 0.081* | |
C171 | 0.3216 (11) | 0.4650 (9) | 0.5483 (6) | 0.045 (3) | |
N172 | 0.2483 (10) | 0.4626 (8) | 0.5206 (5) | 0.051 (3) | |
C173 | 0.1627 (12) | 0.4037 (10) | 0.5259 (6) | 0.054 (4) | |
N174 | 0.1532 (10) | 0.3527 (8) | 0.5542 (5) | 0.050 (3) | |
C175 | 0.2338 (12) | 0.3614 (9) | 0.5807 (6) | 0.051 (4) | |
N176 | 0.3193 (10) | 0.4153 (8) | 0.5784 (5) | 0.051 (3) | |
N201 | −0.1821 (11) | 0.2720 (10) | 0.3533 (6) | 0.063 (4) | |
C202 | −0.2493 (14) | 0.2069 (14) | 0.3290 (8) | 0.072 (5) | |
H202 | −0.3138 | 0.1903 | 0.3365 | 0.086* | |
C203 | −0.2255 (15) | 0.1627 (14) | 0.2922 (8) | 0.075 (6) | |
H203 | −0.2750 | 0.1191 | 0.2739 | 0.090* | |
C204 | −0.1324 (11) | 0.1819 (11) | 0.2828 (6) | 0.052 (4) | |
C205 | −0.0650 (14) | 0.2518 (17) | 0.3075 (10) | 0.096 (9) | |
H205 | −0.0003 | 0.2706 | 0.3001 | 0.115* | |
C206 | −0.0915 (15) | 0.2927 (19) | 0.3419 (9) | 0.099 (10) | |
H206 | −0.0434 | 0.3388 | 0.3590 | 0.119* | |
N211 | −0.3549 (15) | −0.1234 (11) | 0.0838 (9) | 0.092 (7) | |
C212 | −0.2652 (17) | −0.1237 (13) | 0.0864 (10) | 0.084 (8) | |
H212 | −0.2499 | −0.1598 | 0.0649 | 0.101* | |
C213 | −0.1913 (14) | −0.0720 (11) | 0.1201 (8) | 0.066 (5) | |
H213 | −0.1280 | −0.0739 | 0.1219 | 0.079* | |
C214 | −0.2153 (14) | −0.0184 (14) | 0.1504 (7) | 0.066 (5) | |
C215 | −0.3108 (15) | −0.0182 (14) | 0.1480 (10) | 0.080 (6) | |
H215 | −0.3283 | 0.0180 | 0.1684 | 0.097* | |
C216 | −0.3777 (17) | −0.0729 (15) | 0.1146 (10) | 0.085 (7) | |
H216 | −0.4427 | −0.0751 | 0.1132 | 0.102* | |
N221 | 0.3140 (10) | 0.1570 (11) | 0.2098 (6) | 0.063 (4) | |
C222 | 0.2512 (13) | 0.0997 (13) | 0.1804 (7) | 0.060 (4) | |
H222 | 0.2738 | 0.0660 | 0.1607 | 0.072* | |
C223 | 0.1530 (14) | 0.0867 (13) | 0.1768 (7) | 0.063 (4) | |
H223 | 0.1098 | 0.0465 | 0.1542 | 0.076* | |
C224 | 0.1200 (12) | 0.1315 (11) | 0.2057 (6) | 0.053 (4) | |
C225 | 0.1869 (13) | 0.1977 (13) | 0.2368 (7) | 0.062 (4) | |
H225 | 0.1666 | 0.2331 | 0.2565 | 0.075* | |
C226 | 0.2826 (12) | 0.2060 (13) | 0.2360 (7) | 0.063 (5) | |
H226 | 0.3293 | 0.2499 | 0.2554 | 0.076* | |
C231 | −0.1035 (11) | 0.1377 (10) | 0.2454 (6) | 0.052 (4) | |
N232 | −0.0095 (10) | 0.1602 (10) | 0.2408 (5) | 0.057 (3) | |
C233 | 0.0146 (13) | 0.1160 (11) | 0.2088 (5) | 0.053 (4) | |
N234 | −0.0479 (10) | 0.0565 (10) | 0.1778 (5) | 0.054 (3) | |
C235 | −0.1424 (13) | 0.0401 (12) | 0.1843 (6) | 0.057 (4) | |
N236 | −0.1724 (10) | 0.0793 (10) | 0.2182 (5) | 0.057 (4) | |
N241 | 0.5130 (11) | 0.2438 (14) | 0.1677 (6) | 0.076 (5) | |
C242 | 0.583 (2) | 0.2322 (18) | 0.1419 (12) | 0.097 (10) | |
H242 | 0.6031 | 0.1884 | 0.1457 | 0.117* | |
C243 | 0.6226 (19) | 0.2794 (17) | 0.1121 (11) | 0.096 (9) | |
H243 | 0.6745 | 0.2723 | 0.0972 | 0.115* | |
C244 | 0.5882 (12) | 0.3387 (11) | 0.1030 (6) | 0.057 (4) | |
C245 | 0.5202 (16) | 0.3494 (13) | 0.1277 (7) | 0.071 (6) | |
H245 | 0.4973 | 0.3917 | 0.1232 | 0.085* | |
C246 | 0.4832 (19) | 0.3017 (14) | 0.1586 (8) | 0.079 (7) | |
H246 | 0.4334 | 0.3105 | 0.1745 | 0.095* | |
N251 | 0.9624 (9) | 0.3827 (9) | −0.0518 (4) | 0.048 (3) | |
C252 | 0.9385 (13) | 0.4466 (12) | −0.0553 (6) | 0.059 (4) | |
H252 | 0.9729 | 0.4834 | −0.0741 | 0.071* | |
C253 | 0.8685 (13) | 0.4626 (11) | −0.0339 (6) | 0.056 (4) | |
H253 | 0.8542 | 0.5094 | −0.0375 | 0.068* | |
C254 | 0.8182 (12) | 0.4097 (10) | −0.0067 (5) | 0.053 (4) | |
C255 | 0.8444 (13) | 0.3450 (12) | −0.0007 (6) | 0.056 (4) | |
H255 | 0.8135 | 0.3092 | 0.0193 | 0.067* | |
C256 | 0.9165 (11) | 0.3327 (11) | −0.0241 (5) | 0.049 (3) | |
H256 | 0.9340 | 0.2874 | −0.0205 | 0.058* | |
N261 | 0.5771 (16) | 0.7060 (12) | 0.0249 (11) | 0.095 (8) | |
C262 | 0.563 (3) | 0.6695 (19) | 0.0612 (19) | 0.15 (2) | |
H262 | 0.5382 | 0.6927 | 0.0856 | 0.181* | |
C263 | 0.582 (3) | 0.5966 (19) | 0.0663 (16) | 0.137 (17) | |
H263 | 0.5704 | 0.5706 | 0.0924 | 0.164* | |
C264 | 0.6179 (13) | 0.5694 (11) | 0.0283 (8) | 0.065 (5) | |
C265 | 0.6342 (16) | 0.6099 (12) | −0.0075 (8) | 0.070 (5) | |
H265 | 0.6602 | 0.5907 | −0.0328 | 0.084* | |
C266 | 0.614 (2) | 0.6777 (13) | −0.0074 (10) | 0.091 (9) | |
H266 | 0.6268 | 0.7056 | −0.0327 | 0.110* | |
C271 | 0.6325 (11) | 0.3905 (11) | 0.0692 (5) | 0.053 (4) | |
N272 | 0.7013 (9) | 0.3736 (9) | 0.0467 (5) | 0.052 (3) | |
C273 | 0.7394 (11) | 0.4237 (10) | 0.0178 (5) | 0.047 (3) | |
N274 | 0.7134 (9) | 0.4852 (8) | 0.0093 (4) | 0.048 (3) | |
C275 | 0.6465 (11) | 0.4969 (9) | 0.0350 (6) | 0.048 (3) | |
N276 | 0.6035 (10) | 0.4501 (8) | 0.0646 (5) | 0.056 (4) | |
I11A | 1.1267 (5) | 1.2730 (8) | 0.9496 (3) | 0.0534 (14) | 0.60 (4) |
I12A | 1.1401 (5) | 1.4744 (8) | 0.8668 (2) | 0.0527 (15) | 0.60 (4) |
I21A | 0.7402 (5) | 0.8193 (5) | 0.4906 (2) | 0.070 (2) | 0.49 (4) |
I22A | 0.8390 (4) | 0.7001 (3) | 0.6014 (2) | 0.078 (3) | 0.49 (4) |
I31A | 0.2125 (4) | 1.2671 (4) | 0.81201 (17) | 0.0737 (15) | 0.68 (3) |
I32A | 0.0215 (3) | 1.0425 (3) | 0.72232 (13) | 0.0600 (12) | 0.68 (3) |
Zn5A | −0.4335 (12) | −0.1795 (14) | 0.0182 (6) | 0.076 (4) | 0.36 (2) |
I51A | −0.6045 (5) | −0.1984 (9) | 0.0375 (8) | 0.113 (5) | 0.36 (2) |
I52A | −0.3509 (13) | −0.1152 (4) | −0.0475 (3) | 0.093 (3) | 0.36 (2) |
I11B | 1.1195 (11) | 1.2483 (14) | 0.9525 (4) | 0.059 (2) | 0.40 (4) |
I12B | 1.1380 (9) | 1.4507 (12) | 0.8700 (5) | 0.069 (3) | 0.40 (4) |
I21B | 0.7433 (10) | 0.8105 (9) | 0.4899 (4) | 0.140 (6) | 0.51 (4) |
I22B | 0.8398 (5) | 0.7025 (5) | 0.6008 (3) | 0.160 (8) | 0.51 (4) |
I31B | 0.186 (2) | 1.231 (3) | 0.8111 (6) | 0.121 (7) | 0.32 (3) |
I32B | 0.0190 (7) | 1.015 (2) | 0.7092 (13) | 0.118 (8) | 0.32 (3) |
Zn5B | −0.4576 (15) | −0.1886 (14) | 0.0309 (8) | 0.085 (10) | 0.32 (3) |
I51B | −0.6164 (5) | −0.2199 (5) | 0.0658 (6) | 0.088 (7) | 0.32 (3) |
I52B | −0.4100 (14) | −0.1230 (5) | −0.0390 (3) | 0.087 (7) | 0.32 (3) |
C301 | −0.028 (2) | 0.558 (2) | 0.2803 (10) | 0.125 (11) | |
C302 | −0.0711 (19) | 0.622 (2) | 0.2976 (13) | 0.128 (14) | |
H302 | −0.1414 | 0.6142 | 0.2966 | 0.154* | |
C303 | 0.004 (3) | 0.645 (2) | 0.3421 (11) | 0.135 (16) | |
H303 | −0.0084 | 0.6578 | 0.3741 | 0.162* | |
C304 | 0.044 (3) | 0.578 (2) | 0.3222 (12) | 0.126 (13) | |
H304 | 0.0580 | 0.5375 | 0.3394 | 0.151* | |
C305 | 0.117 (3) | 0.637 (3) | 0.2980 (14) | 0.22 (4) | |
H305 | 0.1866 | 0.6446 | 0.2991 | 0.263* | |
C306 | 0.051 (3) | 0.617 (3) | 0.2561 (13) | 0.19 (3) | |
H306 | 0.0678 | 0.6036 | 0.2250 | 0.229* | |
C307 | 0.004 (2) | 0.676 (3) | 0.2695 (14) | 0.17 (2) | |
H307 | −0.0086 | 0.7140 | 0.2499 | 0.199* | |
C308 | 0.079 (2) | 0.703 (2) | 0.3151 (12) | 0.124 (14) | |
C309 | −0.076 (2) | 0.471 (3) | 0.2595 (12) | 0.136 (11) | |
O310 | −0.1667 (19) | 0.456 (2) | 0.2411 (8) | 0.147 (10) | |
O311 | −0.042 (3) | 0.421 (2) | 0.2565 (15) | 0.217 (18) | |
C312 | −0.220 (2) | 0.367 (3) | 0.2179 (13) | 0.141 (17) | |
H31A | −0.2853 | 0.3609 | 0.2053 | 0.212* | |
H31B | −0.1842 | 0.3545 | 0.1934 | 0.212* | |
H31C | −0.2240 | 0.3309 | 0.2403 | 0.212* | |
C313 | 0.139 (2) | 0.791 (3) | 0.3387 (13) | 0.16 (3) | |
O314 | 0.096 (2) | 0.8186 (19) | 0.3680 (13) | 0.19 (2) | |
O315 | 0.2181 (17) | 0.824 (2) | 0.3271 (12) | 0.20 (2) | |
C316 | 0.159 (4) | 0.901 (2) | 0.3893 (19) | 0.24 (4) | |
H31D | 0.1248 | 0.9220 | 0.4119 | 0.354* | |
H31E | 0.2184 | 0.8990 | 0.4041 | 0.354* | |
H31F | 0.1740 | 0.9360 | 0.3659 | 0.354* | |
C401 | −0.056 (5) | 0.266 (3) | 0.1186 (17) | 0.106 (13) | 0.55 (3) |
C402 | 0.013 (4) | 0.307 (3) | 0.1650 (15) | 0.109 (13) | 0.55 (3) |
H402 | −0.0063 | 0.2984 | 0.1961 | 0.130* | 0.55 (3) |
C403 | 0.045 (5) | 0.386 (3) | 0.1483 (16) | 0.124 (15) | 0.55 (3) |
H403 | 0.0501 | 0.4367 | 0.1683 | 0.149* | 0.55 (3) |
C404 | −0.032 (5) | 0.352 (3) | 0.1034 (17) | 0.117 (14) | 0.55 (3) |
H404 | −0.0782 | 0.3765 | 0.0909 | 0.141* | 0.55 (3) |
C405 | 0.062 (5) | 0.339 (3) | 0.0806 (16) | 0.112 (14) | 0.55 (3) |
H405 | 0.0779 | 0.3505 | 0.0495 | 0.134* | 0.55 (3) |
C406 | 0.034 (5) | 0.255 (3) | 0.0948 (19) | 0.116 (14) | 0.55 (3) |
H406 | 0.0332 | 0.2055 | 0.0752 | 0.139* | 0.55 (3) |
C407 | 0.099 (4) | 0.293 (3) | 0.1455 (18) | 0.108 (13) | 0.55 (3) |
H407 | 0.1411 | 0.2681 | 0.1608 | 0.130* | 0.55 (3) |
C408 | 0.138 (5) | 0.377 (4) | 0.1256 (18) | 0.126 (14) | 0.55 (3) |
C409 | −0.156 (6) | 0.207 (3) | 0.1148 (18) | 0.110 (13) | 0.55 (3) |
O410 | −0.195 (5) | 0.192 (3) | 0.0722 (15) | 0.138 (16) | 0.55 (3) |
O411 | −0.185 (5) | 0.173 (3) | 0.1420 (16) | 0.16 (2) | 0.55 (3) |
C412 | −0.283 (6) | 0.122 (3) | 0.064 (2) | 0.12 (2) | 0.55 (3) |
H41A | −0.3092 | 0.1136 | 0.0321 | 0.176* | 0.55 (3) |
H41B | −0.2685 | 0.0751 | 0.0707 | 0.176* | 0.55 (3) |
H41C | −0.3301 | 0.1309 | 0.0835 | 0.176* | 0.55 (3) |
C413 | 0.239 (5) | 0.433 (5) | 0.127 (3) | 0.15 (2) | 0.55 (3) |
O414 | 0.246 (3) | 0.505 (3) | 0.119 (2) | 0.17 (2) | 0.55 (3) |
O415 | 0.310 (4) | 0.405 (5) | 0.125 (3) | 0.21 (3) | 0.55 (3) |
C416 | 0.348 (4) | 0.565 (5) | 0.120 (2) | 0.16 (3) | 0.55 (3) |
H41D | 0.3449 | 0.6164 | 0.1127 | 0.237* | 0.55 (3) |
H41E | 0.3835 | 0.5736 | 0.1496 | 0.237* | 0.55 (3) |
H41F | 0.3820 | 0.5446 | 0.0968 | 0.237* | 0.55 (3) |
C501 | 0.400 (3) | 0.525 (3) | 0.2863 (15) | 0.171 (15) | 0.646 (17) |
C502 | 0.446 (3) | 0.606 (3) | 0.3194 (16) | 0.163 (16) | 0.646 (17) |
H502 | 0.5130 | 0.6455 | 0.3204 | 0.195* | 0.646 (17) |
C503 | 0.402 (3) | 0.557 (3) | 0.3590 (15) | 0.163 (16) | 0.646 (17) |
H503 | 0.4342 | 0.5621 | 0.3901 | 0.195* | 0.646 (17) |
C504 | 0.357 (4) | 0.477 (3) | 0.3229 (17) | 0.171 (16) | 0.646 (17) |
H504 | 0.3588 | 0.4226 | 0.3270 | 0.205* | 0.646 (17) |
C505 | 0.266 (3) | 0.496 (3) | 0.3136 (18) | 0.176 (17) | 0.646 (17) |
H505 | 0.1993 | 0.4563 | 0.3128 | 0.211* | 0.646 (17) |
C506 | 0.304 (3) | 0.538 (4) | 0.2754 (15) | 0.161 (16) | 0.646 (17) |
H506 | 0.2679 | 0.5277 | 0.2445 | 0.194* | 0.646 (17) |
C507 | 0.350 (3) | 0.618 (3) | 0.3042 (17) | 0.163 (16) | 0.646 (17) |
H507 | 0.3443 | 0.6699 | 0.2971 | 0.195* | 0.646 (17) |
C508 | 0.308 (3) | 0.574 (3) | 0.3462 (15) | 0.168 (15) | 0.646 (17) |
C509 | 0.453 (3) | 0.490 (4) | 0.2528 (19) | 0.196 (19) | 0.646 (17) |
O510 | 0.548 (2) | 0.521 (3) | 0.2668 (17) | 0.20 (2) | 0.646 (17) |
O511 | 0.420 (3) | 0.436 (3) | 0.223 (2) | 0.23 (3) | 0.646 (17) |
C512 | 0.619 (3) | 0.501 (4) | 0.235 (2) | 0.20 (3) | 0.646 (17) |
H51A | 0.6850 | 0.5276 | 0.2500 | 0.305* | 0.646 (17) |
H51B | 0.6031 | 0.4430 | 0.2300 | 0.305* | 0.646 (17) |
H51C | 0.6124 | 0.5206 | 0.2065 | 0.305* | 0.646 (17) |
C513 | 0.260 (4) | 0.604 (4) | 0.3868 (15) | 0.181 (18) | 0.646 (17) |
O514 | 0.272 (5) | 0.679 (3) | 0.3900 (16) | 0.192 (18) | 0.646 (17) |
O515 | 0.263 (7) | 0.572 (4) | 0.4201 (18) | 0.30 (4) | 0.646 (17) |
C516 | 0.213 (7) | 0.696 (5) | 0.426 (3) | 0.22 (3) | 0.646 (17) |
H51D | 0.2205 | 0.7532 | 0.4295 | 0.332* | 0.646 (17) |
H51E | 0.1451 | 0.6630 | 0.4176 | 0.332* | 0.646 (17) |
H51F | 0.2360 | 0.6840 | 0.4548 | 0.332* | 0.646 (17) |
C601 | −0.063 (4) | 0.035 (3) | −0.0235 (14) | 0.108 (12) | 0.5 |
C602 | 0.003 (4) | −0.011 (3) | −0.0404 (12) | 0.111 (14) | 0.5 |
H602 | 0.0163 | −0.0227 | −0.0724 | 0.133* | 0.5 |
C603 | −0.046 (4) | −0.076 (3) | −0.0086 (15) | 0.116 (14) | 0.5 |
H603 | −0.0670 | −0.1357 | −0.0162 | 0.140* | 0.5 |
C604 | −0.112 (4) | −0.025 (3) | 0.0067 (18) | 0.130 (15) | 0.5 |
H604 | −0.1825 | −0.0475 | 0.0091 | 0.156* | 0.5 |
C605 | −0.034 (5) | 0.023 (3) | 0.0449 (17) | 0.119 (15) | 0.5 |
H605 | −0.0471 | 0.0339 | 0.0770 | 0.143* | 0.5 |
C606 | 0.010 (4) | 0.087 (3) | 0.0176 (14) | 0.119 (14) | 0.5 |
H606 | 0.0260 | 0.1455 | 0.0274 | 0.142* | 0.5 |
C607 | 0.077 (4) | 0.048 (3) | −0.0008 (14) | 0.123 (15) | 0.5 |
H607 | 0.1479 | 0.0764 | −0.0026 | 0.148* | 0.5 |
C608 | 0.033 (4) | −0.020 (3) | 0.0302 (13) | 0.121 (15) | 0.5 |
C609 | −0.124 (4) | 0.066 (4) | −0.0535 (17) | 0.136 (17) | 0.5 |
O610 | −0.180 (5) | 0.097 (5) | −0.0301 (18) | 0.17 (2) | 0.5 |
O611 | −0.143 (4) | 0.048 (3) | −0.0931 (14) | 0.13 (2) | 0.5 |
C612 | −0.262 (6) | 0.107 (7) | −0.062 (3) | 0.17 (3) | 0.5 |
H61A | −0.3015 | 0.1297 | −0.0430 | 0.248* | 0.5 |
H61B | −0.2338 | 0.1427 | −0.0832 | 0.248* | 0.5 |
H61C | −0.3036 | 0.0542 | −0.0780 | 0.248* | 0.5 |
C613 | 0.088 (5) | −0.061 (3) | 0.0599 (12) | 0.117 (16) | 0.5 |
O614 | 0.140 (4) | −0.094 (2) | 0.0383 (12) | 0.119 (16) | 0.5 |
O615 | 0.078 (4) | −0.056 (3) | 0.0998 (9) | 0.123 (17) | 0.5 |
C616 | 0.203 (6) | −0.113 (5) | 0.073 (2) | 0.14 (2) | 0.5 |
H61D | 0.2435 | −0.1388 | 0.0571 | 0.213* | 0.5 |
H61E | 0.2441 | −0.0635 | 0.0920 | 0.213* | 0.5 |
H61F | 0.1626 | −0.1499 | 0.0914 | 0.213* | 0.5 |
C701 | 0.022 (5) | 0.297 (3) | 0.1254 (15) | 0.091 (12) | 0.45 (3) |
C702 | 0.077 (4) | 0.362 (3) | 0.1689 (13) | 0.092 (12) | 0.45 (3) |
H702 | 0.0510 | 0.3659 | 0.1988 | 0.111* | 0.45 (3) |
C703 | 0.104 (5) | 0.427 (3) | 0.1401 (16) | 0.091 (12) | 0.45 (3) |
H703 | 0.0967 | 0.4801 | 0.1499 | 0.109* | 0.45 (3) |
C704 | 0.041 (5) | 0.368 (3) | 0.0954 (15) | 0.091 (13) | 0.45 (3) |
H704 | −0.0063 | 0.3773 | 0.0734 | 0.109* | 0.45 (3) |
C705 | 0.146 (5) | 0.358 (3) | 0.0866 (14) | 0.095 (13) | 0.45 (3) |
H705 | 0.1695 | 0.3559 | 0.0560 | 0.115* | 0.45 (3) |
C706 | 0.123 (5) | 0.288 (3) | 0.1143 (17) | 0.099 (13) | 0.45 (3) |
H706 | 0.1330 | 0.2363 | 0.1053 | 0.118* | 0.45 (3) |
C707 | 0.174 (4) | 0.352 (3) | 0.1619 (18) | 0.108 (14) | 0.45 (3) |
H707 | 0.2172 | 0.3433 | 0.1861 | 0.130* | 0.45 (3) |
C708 | 0.208 (5) | 0.422 (4) | 0.1299 (18) | 0.096 (13) | 0.45 (3) |
C709 | −0.075 (7) | 0.235 (4) | 0.1235 (18) | 0.109 (16) | 0.45 (3) |
O710 | −0.109 (5) | 0.205 (3) | 0.0805 (12) | 0.118 (15) | 0.45 (3) |
O711 | −0.106 (5) | 0.208 (3) | 0.1529 (14) | 0.13 (2) | 0.45 (3) |
C712 | −0.198 (6) | 0.137 (5) | 0.076 (2) | 0.12 (2) | 0.45 (3) |
H71A | −0.2200 | 0.1176 | 0.0436 | 0.185* | 0.45 (3) |
H71B | −0.1875 | 0.0944 | 0.0905 | 0.185* | 0.45 (3) |
H71C | −0.2472 | 0.1537 | 0.0903 | 0.185* | 0.45 (3) |
C713 | 0.303 (5) | 0.487 (4) | 0.133 (2) | 0.116 (17) | 0.45 (3) |
O714 | 0.317 (4) | 0.549 (3) | 0.1639 (17) | 0.123 (17) | 0.45 (3) |
O715 | 0.376 (4) | 0.474 (4) | 0.114 (2) | 0.14 (2) | 0.45 (3) |
C716 | 0.420 (6) | 0.610 (5) | 0.174 (4) | 0.19 (4) | 0.45 (3) |
H71D | 0.4221 | 0.6538 | 0.1970 | 0.284* | 0.45 (3) |
H71E | 0.4634 | 0.5835 | 0.1839 | 0.284* | 0.45 (3) |
H71F | 0.4403 | 0.6317 | 0.1457 | 0.284* | 0.45 (3) |
C90A | 0.544 (8) | 1.078 (5) | 0.504 (3) | 0.22 (3) | 0.5 |
H90A | 0.6133 | 1.0925 | 0.5153 | 0.265* | 0.5 |
H90B | 0.5385 | 1.1170 | 0.4845 | 0.265* | 0.5 |
C91A | 0.504 (8) | 0.992 (5) | 0.478 (2) | 0.22 (3) | 0.5 |
H91A | 0.4337 | 0.9757 | 0.4687 | 0.262* | 0.5 |
H91B | 0.5368 | 0.9889 | 0.4502 | 0.262* | 0.5 |
C92A | 0.523 (8) | 0.937 (5) | 0.510 (3) | 0.22 (3) | 0.5 |
H92A | 0.5934 | 0.9549 | 0.5197 | 0.263* | 0.5 |
H92B | 0.5022 | 0.8811 | 0.4939 | 0.263* | 0.5 |
C93A | 0.468 (8) | 0.940 (5) | 0.551 (3) | 0.25 (3) | 0.5 |
H93A | 0.4779 | 0.9031 | 0.5716 | 0.298* | 0.5 |
H93B | 0.3975 | 0.9219 | 0.5414 | 0.298* | 0.5 |
C94A | 0.503 (9) | 1.026 (6) | 0.577 (2) | 0.24 (3) | 0.5 |
H94A | 0.4665 | 1.0282 | 0.6038 | 0.292* | 0.5 |
H94B | 0.5722 | 1.0438 | 0.5881 | 0.292* | 0.5 |
C95A | 0.486 (8) | 1.082 (5) | 0.545 (3) | 0.23 (3) | 0.5 |
H95A | 0.5073 | 1.1377 | 0.5612 | 0.277* | 0.5 |
H95B | 0.4163 | 1.0647 | 0.5344 | 0.277* | 0.5 |
C90B | 0.029 (4) | 0.933 (3) | 0.5963 (16) | 0.144 (18) | 0.60 (4) |
H90C | 0.0123 | 0.9721 | 0.6177 | 0.173* | 0.60 (4) |
H90D | −0.0146 | 0.8785 | 0.5990 | 0.173* | 0.60 (4) |
C91B | 0.135 (4) | 0.942 (3) | 0.6076 (16) | 0.137 (17) | 0.60 (4) |
H91C | 0.1782 | 0.9967 | 0.6043 | 0.164* | 0.60 (4) |
H91D | 0.1459 | 0.9334 | 0.6393 | 0.164* | 0.60 (4) |
C92B | 0.158 (5) | 0.879 (4) | 0.575 (2) | 0.152 (19) | 0.60 (4) |
H92C | 0.1158 | 0.8246 | 0.5789 | 0.183* | 0.60 (4) |
H92D | 0.2260 | 0.8841 | 0.5823 | 0.183* | 0.60 (4) |
C93B | 0.142 (4) | 0.893 (4) | 0.5258 (18) | 0.142 (18) | 0.60 (4) |
H93C | 0.1854 | 0.9472 | 0.5217 | 0.171* | 0.60 (4) |
H93D | 0.1565 | 0.8527 | 0.5048 | 0.171* | 0.60 (4) |
C94B | 0.036 (4) | 0.885 (4) | 0.5154 (16) | 0.139 (17) | 0.60 (4) |
H94C | −0.0071 | 0.8314 | 0.5199 | 0.166* | 0.60 (4) |
H94D | 0.0240 | 0.8921 | 0.4835 | 0.166* | 0.60 (4) |
C95B | 0.016 (4) | 0.951 (3) | 0.5475 (17) | 0.137 (18) | 0.60 (4) |
H95C | 0.0617 | 1.0046 | 0.5444 | 0.165* | 0.60 (4) |
H95D | −0.0506 | 0.9489 | 0.5398 | 0.165* | 0.60 (4) |
C90E | 0.383 (10) | 0.662 (6) | 0.402 (5) | 0.22 (4) | 0.354 (17) |
H90G | 0.4251 | 0.6540 | 0.4270 | 0.259* | 0.354 (17) |
H90H | 0.3295 | 0.6104 | 0.3921 | 0.259* | 0.354 (17) |
C91E | 0.442 (10) | 0.688 (8) | 0.363 (4) | 0.22 (4) | 0.354 (17) |
H91G | 0.4607 | 0.6436 | 0.3486 | 0.259* | 0.354 (17) |
H91H | 0.4021 | 0.7015 | 0.3394 | 0.259* | 0.354 (17) |
C92E | 0.533 (7) | 0.762 (9) | 0.380 (5) | 0.20 (4) | 0.354 (17) |
H92G | 0.5625 | 0.7864 | 0.3536 | 0.239* | 0.354 (17) |
H92H | 0.5814 | 0.7454 | 0.3963 | 0.239* | 0.354 (17) |
C93E | 0.507 (8) | 0.824 (7) | 0.411 (4) | 0.20 (4) | 0.354 (17) |
H93G | 0.5436 | 0.8791 | 0.4051 | 0.239* | 0.354 (17) |
H93H | 0.5252 | 0.8212 | 0.4432 | 0.239* | 0.354 (17) |
C94E | 0.398 (9) | 0.806 (7) | 0.403 (4) | 0.22 (4) | 0.354 (17) |
H94G | 0.3816 | 0.8506 | 0.4186 | 0.260* | 0.354 (17) |
H94H | 0.3788 | 0.8013 | 0.3698 | 0.260* | 0.354 (17) |
C95E | 0.343 (9) | 0.727 (8) | 0.420 (5) | 0.22 (4) | 0.354 (17) |
H95G | 0.2733 | 0.7095 | 0.4091 | 0.264* | 0.354 (17) |
H95H | 0.3501 | 0.7357 | 0.4534 | 0.264* | 0.354 (17) |
C90D | 0.129 (9) | 0.955 (7) | 0.491 (3) | 0.23 (4) | 0.40 (4) |
H90K | 0.1049 | 0.9365 | 0.4590 | 0.271* | 0.40 (4) |
H90L | 0.1790 | 1.0096 | 0.4942 | 0.271* | 0.40 (4) |
C91D | 0.046 (7) | 0.959 (8) | 0.519 (3) | 0.21 (4) | 0.40 (4) |
H91K | −0.0106 | 0.9081 | 0.5100 | 0.255* | 0.40 (4) |
H91L | 0.0261 | 1.0038 | 0.5116 | 0.255* | 0.40 (4) |
C92D | 0.078 (8) | 0.970 (7) | 0.570 (3) | 0.19 (3) | 0.40 (4) |
H92K | 0.0506 | 0.9185 | 0.5813 | 0.233* | 0.40 (4) |
H92L | 0.0543 | 1.0096 | 0.5862 | 0.233* | 0.40 (4) |
C93D | 0.189 (8) | 1.000 (5) | 0.577 (3) | 0.20 (3) | 0.40 (4) |
H93K | 0.2113 | 1.0161 | 0.6100 | 0.240* | 0.40 (4) |
H93L | 0.2167 | 1.0479 | 0.5619 | 0.240* | 0.40 (4) |
C94D | 0.224 (9) | 0.932 (8) | 0.558 (4) | 0.22 (4) | 0.40 (4) |
H94K | 0.2950 | 0.9539 | 0.5574 | 0.262* | 0.40 (4) |
H94L | 0.2079 | 0.8895 | 0.5771 | 0.262* | 0.40 (4) |
C95D | 0.175 (10) | 0.898 (7) | 0.509 (4) | 0.22 (4) | 0.40 (4) |
H95K | 0.2226 | 0.8905 | 0.4892 | 0.265* | 0.40 (4) |
H95L | 0.1238 | 0.8445 | 0.5091 | 0.265* | 0.40 (4) |
Zn5C | −0.475 (2) | −0.2036 (17) | 0.0458 (10) | 0.096 (8) | 0.316 (16) |
I51C | −0.6218 (5) | −0.2473 (8) | 0.0949 (7) | 0.101 (5) | 0.316 (16) |
I52C | −0.4707 (16) | −0.1404 (8) | −0.0221 (6) | 0.124 (6) | 0.316 (16) |
U11 | U22 | U33 | U12 | U13 | U23 | |
Zn1 | 0.0302 (10) | 0.0903 (15) | 0.0398 (10) | 0.0181 (10) | 0.0011 (8) | −0.0179 (10) |
Zn2 | 0.0414 (12) | 0.0618 (13) | 0.0814 (17) | 0.0059 (10) | 0.0147 (11) | −0.0229 (12) |
Zn3 | 0.0444 (13) | 0.0983 (18) | 0.0557 (12) | 0.0380 (12) | 0.0104 (10) | 0.0198 (12) |
Zn4 | 0.0413 (12) | 0.0658 (12) | 0.0549 (12) | 0.0228 (10) | −0.0036 (9) | 0.0024 (10) |
Zn6 | 0.0357 (12) | 0.121 (2) | 0.0663 (15) | 0.0282 (13) | 0.0134 (10) | 0.0274 (15) |
I41 | 0.0780 (9) | 0.0808 (8) | 0.0571 (6) | 0.0404 (7) | 0.0083 (6) | 0.0144 (5) |
I42 | 0.0405 (6) | 0.0761 (7) | 0.0713 (7) | 0.0213 (5) | 0.0029 (5) | 0.0069 (5) |
I61 | 0.0465 (8) | 0.1795 (19) | 0.0703 (9) | 0.0188 (9) | −0.0010 (6) | 0.0142 (10) |
I62 | 0.0827 (11) | 0.1430 (15) | 0.1116 (13) | 0.0746 (11) | 0.0498 (10) | 0.0610 (12) |
N101 | 0.031 (7) | 0.075 (9) | 0.044 (6) | 0.012 (6) | −0.003 (5) | −0.016 (6) |
C102 | 0.054 (10) | 0.073 (10) | 0.051 (9) | 0.020 (8) | −0.016 (8) | −0.021 (8) |
C103 | 0.050 (11) | 0.072 (11) | 0.084 (13) | 0.030 (9) | −0.024 (10) | −0.032 (10) |
C104 | 0.029 (7) | 0.069 (9) | 0.047 (8) | 0.022 (7) | −0.008 (6) | −0.015 (7) |
C105 | 0.039 (9) | 0.076 (10) | 0.056 (9) | 0.028 (8) | −0.012 (7) | −0.015 (8) |
C106 | 0.033 (8) | 0.100 (13) | 0.055 (9) | 0.039 (9) | −0.007 (7) | −0.024 (9) |
N111 | 0.028 (6) | 0.051 (7) | 0.071 (9) | 0.004 (5) | 0.002 (6) | −0.013 (6) |
C112 | 0.047 (10) | 0.071 (10) | 0.061 (10) | 0.022 (8) | 0.002 (8) | −0.022 (8) |
C113 | 0.038 (9) | 0.068 (10) | 0.064 (10) | 0.015 (7) | −0.003 (7) | −0.008 (8) |
C114 | 0.023 (7) | 0.059 (8) | 0.063 (9) | 0.010 (6) | 0.005 (6) | −0.007 (7) |
C115 | 0.029 (8) | 0.075 (11) | 0.076 (12) | 0.021 (7) | −0.003 (7) | −0.016 (9) |
C116 | 0.033 (9) | 0.083 (12) | 0.093 (14) | 0.016 (8) | −0.008 (9) | −0.040 (11) |
N121 | 0.037 (7) | 0.084 (9) | 0.057 (8) | 0.033 (7) | 0.006 (6) | 0.022 (7) |
C122 | 0.057 (13) | 0.105 (17) | 0.109 (19) | 0.043 (12) | −0.012 (12) | −0.053 (15) |
C123 | 0.042 (11) | 0.125 (19) | 0.112 (19) | 0.051 (12) | −0.025 (11) | −0.046 (16) |
C124 | 0.034 (8) | 0.058 (8) | 0.060 (9) | 0.020 (6) | −0.014 (7) | 0.000 (7) |
C125 | 0.046 (10) | 0.085 (12) | 0.075 (12) | 0.030 (9) | −0.011 (9) | −0.031 (10) |
C126 | 0.043 (10) | 0.116 (17) | 0.070 (12) | 0.032 (11) | −0.017 (9) | −0.019 (12) |
C131 | 0.022 (7) | 0.068 (9) | 0.052 (8) | 0.012 (6) | −0.004 (6) | −0.006 (7) |
N132 | 0.029 (6) | 0.056 (7) | 0.061 (8) | 0.011 (5) | −0.012 (5) | −0.013 (6) |
C133 | 0.029 (7) | 0.051 (8) | 0.057 (8) | 0.008 (6) | 0.001 (6) | −0.006 (7) |
N134 | 0.024 (6) | 0.068 (8) | 0.051 (7) | 0.012 (5) | −0.003 (5) | −0.009 (6) |
C135 | 0.023 (7) | 0.076 (10) | 0.054 (8) | 0.015 (7) | −0.009 (6) | −0.013 (8) |
N136 | 0.030 (6) | 0.057 (7) | 0.063 (8) | 0.014 (5) | −0.001 (6) | −0.013 (6) |
N141 | 0.038 (7) | 0.057 (7) | 0.067 (9) | 0.006 (6) | 0.008 (6) | −0.013 (7) |
C142 | 0.036 (8) | 0.062 (9) | 0.060 (9) | 0.013 (7) | 0.018 (7) | 0.009 (7) |
C143 | 0.040 (9) | 0.056 (9) | 0.059 (9) | 0.010 (7) | −0.003 (7) | −0.002 (7) |
C144 | 0.027 (7) | 0.037 (6) | 0.068 (9) | 0.002 (5) | 0.001 (6) | −0.002 (6) |
C145 | 0.060 (12) | 0.059 (10) | 0.066 (11) | 0.004 (8) | −0.014 (9) | −0.008 (8) |
C146 | 0.046 (11) | 0.091 (14) | 0.070 (12) | −0.010 (10) | −0.003 (9) | −0.002 (11) |
N151 | 0.043 (8) | 0.067 (8) | 0.056 (8) | 0.014 (6) | −0.006 (6) | 0.005 (7) |
C152 | 0.047 (9) | 0.050 (8) | 0.051 (8) | 0.016 (7) | 0.002 (7) | 0.004 (6) |
C153 | 0.050 (9) | 0.058 (9) | 0.054 (8) | 0.021 (7) | 0.014 (7) | 0.011 (7) |
C154 | 0.036 (8) | 0.056 (8) | 0.053 (8) | 0.015 (6) | 0.001 (6) | −0.001 (7) |
C155 | 0.035 (9) | 0.063 (10) | 0.074 (11) | 0.000 (7) | −0.006 (8) | 0.023 (9) |
C156 | 0.051 (12) | 0.078 (12) | 0.095 (16) | −0.005 (9) | −0.037 (11) | 0.034 (12) |
N161 | 0.052 (9) | 0.101 (12) | 0.046 (7) | 0.047 (9) | 0.008 (6) | 0.022 (7) |
C162 | 0.058 (12) | 0.080 (12) | 0.058 (10) | 0.023 (10) | −0.011 (8) | 0.016 (9) |
C163 | 0.067 (13) | 0.076 (12) | 0.070 (12) | 0.020 (10) | −0.015 (10) | 0.005 (10) |
C164 | 0.033 (8) | 0.051 (8) | 0.056 (9) | 0.009 (6) | 0.001 (6) | 0.004 (7) |
C165 | 0.048 (10) | 0.078 (11) | 0.051 (9) | 0.008 (8) | 0.004 (7) | 0.024 (8) |
C166 | 0.049 (10) | 0.078 (12) | 0.053 (9) | −0.010 (9) | 0.011 (8) | 0.021 (8) |
C171 | 0.032 (7) | 0.046 (7) | 0.055 (8) | 0.010 (6) | 0.009 (6) | 0.005 (6) |
N172 | 0.029 (6) | 0.050 (7) | 0.066 (8) | 0.005 (5) | 0.000 (6) | 0.004 (6) |
C173 | 0.036 (8) | 0.055 (8) | 0.058 (9) | 0.004 (6) | 0.005 (7) | −0.002 (7) |
N174 | 0.041 (7) | 0.050 (6) | 0.049 (7) | 0.009 (5) | −0.011 (5) | 0.005 (5) |
C175 | 0.044 (9) | 0.045 (7) | 0.058 (9) | 0.010 (6) | −0.002 (7) | 0.013 (6) |
N176 | 0.036 (7) | 0.050 (7) | 0.063 (8) | 0.014 (5) | −0.001 (6) | 0.002 (6) |
N201 | 0.032 (7) | 0.078 (9) | 0.074 (10) | 0.022 (7) | 0.000 (6) | −0.007 (8) |
C202 | 0.033 (9) | 0.096 (14) | 0.083 (13) | 0.021 (9) | 0.013 (8) | −0.001 (11) |
C203 | 0.040 (10) | 0.093 (14) | 0.077 (13) | 0.018 (9) | −0.002 (9) | −0.026 (11) |
C204 | 0.031 (8) | 0.067 (9) | 0.060 (9) | 0.023 (7) | 0.005 (6) | 0.005 (7) |
C205 | 0.023 (9) | 0.118 (18) | 0.118 (19) | 0.007 (10) | 0.014 (10) | −0.044 (16) |
C206 | 0.032 (10) | 0.14 (2) | 0.098 (17) | 0.026 (11) | −0.006 (10) | −0.055 (16) |
N211 | 0.064 (12) | 0.073 (10) | 0.129 (18) | 0.033 (9) | −0.043 (12) | −0.028 (11) |
C212 | 0.055 (12) | 0.070 (12) | 0.12 (2) | 0.027 (10) | −0.027 (12) | −0.026 (12) |
C213 | 0.048 (10) | 0.059 (9) | 0.086 (13) | 0.026 (8) | −0.028 (9) | −0.013 (9) |
C214 | 0.042 (9) | 0.098 (14) | 0.057 (10) | 0.026 (9) | 0.006 (7) | 0.009 (9) |
C215 | 0.039 (10) | 0.079 (13) | 0.107 (18) | 0.008 (9) | 0.002 (10) | −0.007 (12) |
C216 | 0.048 (12) | 0.087 (14) | 0.113 (19) | 0.026 (10) | −0.012 (12) | −0.015 (14) |
N221 | 0.030 (7) | 0.095 (11) | 0.066 (9) | 0.024 (7) | 0.008 (6) | 0.014 (8) |
C222 | 0.038 (9) | 0.088 (12) | 0.063 (10) | 0.028 (8) | 0.014 (7) | 0.019 (9) |
C223 | 0.039 (9) | 0.080 (11) | 0.069 (11) | 0.022 (8) | 0.007 (8) | 0.003 (9) |
C224 | 0.036 (8) | 0.065 (9) | 0.051 (8) | 0.008 (7) | 0.007 (6) | 0.005 (7) |
C225 | 0.037 (9) | 0.084 (12) | 0.058 (10) | 0.019 (8) | −0.002 (7) | −0.004 (9) |
C226 | 0.026 (8) | 0.088 (12) | 0.064 (10) | 0.011 (8) | 0.005 (7) | −0.004 (9) |
C231 | 0.028 (7) | 0.063 (9) | 0.061 (9) | 0.015 (6) | −0.003 (6) | −0.001 (7) |
N232 | 0.030 (7) | 0.081 (9) | 0.056 (8) | 0.015 (6) | 0.005 (6) | 0.009 (7) |
C233 | 0.057 (10) | 0.067 (9) | 0.038 (7) | 0.028 (8) | −0.010 (6) | 0.010 (7) |
N234 | 0.029 (6) | 0.083 (9) | 0.048 (7) | 0.017 (6) | 0.009 (5) | 0.015 (6) |
C235 | 0.042 (9) | 0.071 (10) | 0.055 (9) | 0.017 (8) | 0.002 (7) | 0.012 (8) |
N236 | 0.027 (6) | 0.080 (9) | 0.056 (8) | 0.017 (6) | −0.001 (5) | −0.013 (7) |
N241 | 0.032 (8) | 0.121 (15) | 0.064 (9) | 0.025 (8) | 0.001 (6) | −0.018 (10) |
C242 | 0.073 (16) | 0.103 (17) | 0.15 (3) | 0.058 (14) | 0.058 (18) | 0.050 (18) |
C243 | 0.064 (15) | 0.108 (18) | 0.12 (2) | 0.022 (13) | 0.066 (15) | 0.021 (15) |
C244 | 0.036 (8) | 0.060 (9) | 0.062 (10) | 0.007 (7) | 0.009 (7) | −0.015 (8) |
C245 | 0.067 (13) | 0.071 (11) | 0.065 (11) | 0.010 (9) | 0.042 (10) | −0.003 (9) |
C246 | 0.076 (15) | 0.084 (13) | 0.074 (13) | 0.022 (12) | 0.044 (12) | 0.000 (11) |
N251 | 0.035 (6) | 0.075 (8) | 0.030 (5) | 0.018 (6) | 0.003 (4) | −0.004 (5) |
C252 | 0.038 (9) | 0.079 (11) | 0.051 (8) | 0.017 (8) | 0.001 (7) | −0.014 (8) |
C253 | 0.039 (9) | 0.068 (10) | 0.053 (9) | 0.012 (7) | 0.007 (7) | −0.005 (7) |
C254 | 0.039 (8) | 0.064 (9) | 0.041 (7) | 0.008 (7) | −0.007 (6) | −0.014 (7) |
C255 | 0.042 (9) | 0.075 (10) | 0.047 (8) | 0.024 (8) | 0.002 (7) | −0.006 (7) |
C256 | 0.032 (7) | 0.077 (10) | 0.041 (7) | 0.023 (7) | 0.007 (6) | 0.011 (7) |
N261 | 0.062 (12) | 0.065 (11) | 0.14 (2) | 0.023 (9) | −0.026 (13) | −0.013 (13) |
C262 | 0.12 (3) | 0.086 (18) | 0.26 (5) | 0.051 (19) | 0.11 (3) | −0.01 (3) |
C263 | 0.16 (3) | 0.100 (19) | 0.20 (4) | 0.08 (2) | 0.12 (3) | 0.03 (2) |
C264 | 0.036 (9) | 0.050 (8) | 0.099 (15) | 0.008 (7) | 0.010 (9) | −0.012 (9) |
C265 | 0.059 (12) | 0.070 (11) | 0.070 (12) | 0.020 (9) | −0.019 (9) | −0.009 (9) |
C266 | 0.095 (19) | 0.062 (11) | 0.099 (18) | 0.029 (12) | −0.043 (15) | −0.028 (12) |
C271 | 0.029 (7) | 0.075 (10) | 0.038 (7) | 0.006 (7) | 0.002 (5) | −0.015 (7) |
N272 | 0.030 (6) | 0.064 (8) | 0.049 (7) | 0.007 (5) | 0.002 (5) | −0.010 (6) |
C273 | 0.031 (7) | 0.062 (8) | 0.039 (7) | 0.011 (6) | 0.001 (5) | −0.014 (6) |
N274 | 0.030 (6) | 0.056 (7) | 0.046 (6) | 0.009 (5) | −0.001 (5) | −0.010 (5) |
C275 | 0.029 (7) | 0.052 (8) | 0.053 (8) | 0.010 (6) | 0.003 (6) | −0.017 (6) |
N276 | 0.032 (7) | 0.051 (7) | 0.070 (9) | 0.001 (5) | 0.015 (6) | −0.019 (6) |
I11A | 0.0354 (13) | 0.068 (3) | 0.0560 (14) | 0.0253 (19) | −0.0033 (9) | −0.009 (2) |
I12A | 0.0371 (17) | 0.060 (3) | 0.0452 (12) | 0.0010 (19) | 0.0068 (11) | −0.0031 (18) |
I21A | 0.071 (4) | 0.064 (3) | 0.065 (3) | 0.008 (2) | 0.027 (2) | 0.008 (2) |
I22A | 0.066 (4) | 0.078 (3) | 0.101 (4) | 0.041 (2) | 0.011 (3) | 0.010 (4) |
I31A | 0.066 (2) | 0.109 (3) | 0.0540 (15) | 0.050 (2) | 0.0019 (14) | −0.0146 (15) |
I32A | 0.0382 (12) | 0.075 (2) | 0.068 (2) | 0.0175 (11) | 0.0046 (8) | 0.0237 (14) |
Zn5A | 0.042 (7) | 0.071 (7) | 0.095 (8) | 0.012 (6) | −0.025 (5) | −0.025 (6) |
I51A | 0.049 (3) | 0.114 (6) | 0.150 (11) | 0.033 (3) | −0.023 (4) | −0.075 (7) |
I52A | 0.090 (7) | 0.084 (3) | 0.085 (3) | 0.011 (3) | −0.028 (4) | 0.013 (2) |
I11B | 0.057 (3) | 0.077 (6) | 0.049 (2) | 0.043 (4) | −0.009 (2) | −0.016 (3) |
I12B | 0.056 (3) | 0.057 (5) | 0.063 (3) | −0.012 (3) | 0.025 (2) | −0.013 (3) |
I21B | 0.149 (9) | 0.097 (5) | 0.140 (8) | 0.002 (4) | 0.084 (7) | −0.022 (4) |
I22B | 0.063 (4) | 0.189 (11) | 0.202 (11) | 0.075 (5) | −0.041 (5) | −0.135 (11) |
I31B | 0.141 (12) | 0.19 (2) | 0.085 (5) | 0.122 (14) | 0.055 (6) | 0.028 (8) |
I32B | 0.029 (3) | 0.158 (16) | 0.170 (15) | 0.012 (5) | 0.005 (5) | 0.102 (14) |
Zn5B | 0.058 (17) | 0.046 (8) | 0.15 (3) | 0.025 (10) | −0.026 (14) | −0.008 (13) |
I51B | 0.041 (3) | 0.085 (5) | 0.114 (15) | 0.017 (3) | −0.019 (4) | −0.044 (7) |
I52B | 0.108 (16) | 0.073 (4) | 0.075 (4) | 0.035 (6) | −0.028 (6) | −0.002 (3) |
C301 | 0.10 (2) | 0.20 (3) | 0.10 (2) | 0.07 (2) | 0.046 (17) | 0.05 (2) |
C302 | 0.050 (15) | 0.14 (3) | 0.18 (4) | 0.009 (16) | 0.025 (19) | 0.06 (3) |
C303 | 0.14 (3) | 0.18 (4) | 0.13 (3) | 0.08 (3) | 0.05 (3) | 0.10 (3) |
C304 | 0.14 (3) | 0.15 (3) | 0.11 (3) | 0.07 (3) | 0.06 (3) | 0.03 (2) |
C305 | 0.18 (5) | 0.45 (12) | 0.15 (4) | 0.23 (7) | 0.08 (4) | 0.13 (6) |
C306 | 0.13 (4) | 0.27 (7) | 0.16 (4) | 0.01 (4) | 0.08 (4) | 0.12 (5) |
C307 | 0.11 (3) | 0.27 (6) | 0.20 (5) | 0.12 (4) | 0.06 (3) | 0.15 (5) |
C308 | 0.070 (19) | 0.16 (3) | 0.15 (3) | 0.03 (2) | 0.017 (19) | 0.08 (3) |
C309 | 0.10 (2) | 0.24 (3) | 0.102 (19) | 0.08 (2) | 0.049 (16) | 0.06 (2) |
O310 | 0.113 (18) | 0.25 (3) | 0.080 (13) | 0.045 (19) | 0.035 (12) | 0.068 (16) |
O311 | 0.24 (4) | 0.26 (4) | 0.23 (4) | 0.17 (3) | 0.11 (3) | 0.04 (3) |
C312 | 0.063 (19) | 0.21 (4) | 0.11 (3) | 0.00 (2) | 0.004 (17) | 0.03 (3) |
C313 | 0.07 (2) | 0.24 (6) | 0.17 (4) | 0.00 (3) | 0.01 (2) | 0.14 (4) |
O314 | 0.082 (18) | 0.23 (4) | 0.24 (4) | −0.01 (2) | 0.02 (2) | 0.15 (4) |
O315 | 0.060 (14) | 0.33 (5) | 0.21 (3) | 0.00 (2) | 0.022 (17) | 0.18 (4) |
C316 | 0.18 (5) | 0.18 (5) | 0.24 (7) | −0.09 (4) | −0.02 (5) | 0.10 (5) |
C401 | 0.14 (3) | 0.09 (2) | 0.11 (2) | 0.04 (2) | 0.03 (2) | 0.043 (18) |
C402 | 0.14 (3) | 0.10 (2) | 0.10 (2) | 0.03 (2) | 0.03 (2) | 0.074 (18) |
C403 | 0.15 (3) | 0.13 (2) | 0.09 (2) | 0.03 (2) | 0.02 (2) | 0.05 (2) |
C404 | 0.14 (3) | 0.11 (2) | 0.08 (2) | 0.02 (2) | 0.03 (2) | 0.03 (2) |
C405 | 0.12 (3) | 0.12 (2) | 0.09 (2) | 0.02 (2) | 0.02 (2) | 0.04 (2) |
C406 | 0.13 (3) | 0.10 (2) | 0.12 (2) | 0.03 (2) | 0.04 (2) | 0.03 (2) |
C407 | 0.13 (3) | 0.09 (2) | 0.11 (2) | 0.03 (2) | 0.02 (2) | 0.068 (19) |
C408 | 0.11 (3) | 0.14 (2) | 0.11 (2) | 0.03 (2) | 0.02 (2) | 0.03 (2) |
C409 | 0.14 (3) | 0.10 (2) | 0.11 (3) | 0.07 (2) | 0.02 (3) | 0.04 (2) |
O410 | 0.16 (4) | 0.14 (3) | 0.10 (3) | 0.03 (3) | 0.03 (3) | 0.02 (2) |
O411 | 0.16 (4) | 0.13 (3) | 0.12 (3) | −0.04 (3) | 0.02 (3) | 0.04 (3) |
C412 | 0.13 (5) | 0.10 (3) | 0.09 (3) | 0.00 (3) | 0.03 (3) | 0.00 (3) |
C413 | 0.08 (3) | 0.20 (4) | 0.12 (3) | 0.01 (3) | 0.00 (3) | 0.03 (3) |
O414 | 0.09 (3) | 0.24 (4) | 0.13 (3) | −0.01 (3) | −0.01 (2) | 0.03 (3) |
O415 | 0.08 (3) | 0.31 (7) | 0.20 (6) | 0.04 (4) | 0.02 (4) | −0.02 (6) |
C416 | 0.06 (3) | 0.26 (7) | 0.09 (4) | −0.02 (4) | 0.01 (3) | 0.04 (4) |
C501 | 0.14 (3) | 0.23 (3) | 0.15 (3) | 0.11 (2) | −0.06 (2) | −0.04 (2) |
C502 | 0.13 (3) | 0.24 (3) | 0.14 (3) | 0.10 (3) | −0.05 (2) | 0.00 (3) |
C503 | 0.14 (3) | 0.24 (3) | 0.14 (3) | 0.12 (3) | −0.05 (2) | 0.02 (3) |
C504 | 0.16 (3) | 0.23 (3) | 0.15 (3) | 0.12 (3) | −0.05 (2) | 0.01 (3) |
C505 | 0.17 (3) | 0.25 (4) | 0.14 (3) | 0.11 (3) | −0.03 (3) | 0.02 (3) |
C506 | 0.13 (3) | 0.24 (3) | 0.14 (3) | 0.12 (3) | −0.05 (2) | 0.01 (3) |
C507 | 0.14 (3) | 0.24 (3) | 0.14 (3) | 0.11 (3) | −0.03 (2) | 0.02 (3) |
C508 | 0.17 (3) | 0.24 (3) | 0.14 (2) | 0.13 (3) | −0.02 (2) | 0.04 (2) |
C509 | 0.14 (3) | 0.23 (3) | 0.19 (3) | 0.09 (3) | −0.07 (3) | −0.12 (3) |
O510 | 0.13 (3) | 0.22 (3) | 0.20 (3) | 0.07 (3) | −0.08 (3) | −0.15 (3) |
O511 | 0.13 (3) | 0.28 (5) | 0.25 (5) | 0.13 (3) | −0.12 (3) | −0.17 (4) |
C512 | 0.10 (4) | 0.23 (5) | 0.23 (6) | 0.09 (4) | −0.06 (4) | −0.17 (5) |
C513 | 0.22 (4) | 0.26 (4) | 0.12 (3) | 0.13 (3) | 0.00 (3) | 0.09 (3) |
O514 | 0.21 (4) | 0.30 (5) | 0.12 (3) | 0.14 (4) | 0.03 (3) | 0.06 (3) |
O515 | 0.36 (7) | 0.33 (7) | 0.17 (5) | 0.04 (6) | 0.03 (6) | 0.11 (5) |
C516 | 0.20 (6) | 0.37 (8) | 0.14 (5) | 0.17 (6) | 0.04 (5) | 0.02 (6) |
C601 | 0.22 (3) | 0.11 (2) | 0.067 (19) | 0.12 (2) | 0.06 (2) | 0.041 (16) |
C602 | 0.23 (4) | 0.11 (3) | 0.048 (19) | 0.11 (2) | 0.05 (2) | 0.037 (19) |
C603 | 0.23 (4) | 0.10 (2) | 0.08 (2) | 0.11 (2) | 0.04 (3) | 0.03 (2) |
C604 | 0.23 (4) | 0.13 (3) | 0.08 (2) | 0.11 (2) | 0.05 (2) | 0.03 (2) |
C605 | 0.24 (4) | 0.10 (2) | 0.06 (2) | 0.10 (2) | 0.06 (2) | 0.019 (18) |
C606 | 0.23 (4) | 0.10 (2) | 0.07 (2) | 0.11 (2) | 0.07 (2) | 0.035 (18) |
C607 | 0.23 (4) | 0.12 (3) | 0.06 (2) | 0.10 (3) | 0.06 (2) | 0.03 (2) |
C608 | 0.23 (4) | 0.11 (2) | 0.06 (2) | 0.09 (2) | 0.05 (2) | 0.022 (19) |
C609 | 0.21 (4) | 0.14 (3) | 0.11 (3) | 0.11 (3) | 0.09 (3) | 0.03 (3) |
O610 | 0.23 (5) | 0.20 (4) | 0.13 (4) | 0.12 (4) | 0.09 (3) | 0.06 (3) |
O611 | 0.13 (4) | 0.15 (4) | 0.12 (4) | 0.04 (3) | −0.01 (3) | 0.09 (3) |
C612 | 0.20 (6) | 0.25 (7) | 0.13 (5) | 0.18 (5) | 0.08 (5) | 0.05 (5) |
C613 | 0.21 (4) | 0.09 (2) | 0.06 (2) | 0.07 (2) | 0.06 (2) | −0.017 (18) |
O614 | 0.20 (4) | 0.074 (18) | 0.08 (2) | 0.05 (2) | 0.07 (3) | −0.013 (16) |
O615 | 0.22 (5) | 0.12 (3) | 0.058 (18) | 0.11 (3) | −0.02 (3) | −0.047 (19) |
C616 | 0.17 (6) | 0.13 (4) | 0.18 (6) | 0.11 (4) | 0.05 (5) | 0.03 (4) |
C701 | 0.15 (3) | 0.09 (2) | 0.057 (18) | 0.08 (2) | 0.002 (19) | 0.003 (17) |
C702 | 0.14 (3) | 0.10 (2) | 0.060 (19) | 0.08 (2) | 0.00 (2) | 0.016 (18) |
C703 | 0.13 (3) | 0.11 (2) | 0.060 (19) | 0.08 (2) | 0.01 (2) | 0.002 (18) |
C704 | 0.14 (3) | 0.10 (2) | 0.06 (2) | 0.08 (2) | −0.01 (2) | 0.007 (18) |
C705 | 0.13 (3) | 0.11 (2) | 0.048 (18) | 0.05 (2) | 0.00 (2) | 0.005 (18) |
C706 | 0.14 (3) | 0.10 (2) | 0.07 (2) | 0.08 (2) | 0.00 (2) | −0.010 (19) |
C707 | 0.14 (3) | 0.12 (2) | 0.08 (2) | 0.08 (2) | −0.01 (2) | 0.00 (2) |
C708 | 0.13 (3) | 0.10 (2) | 0.07 (2) | 0.07 (2) | 0.00 (2) | −0.004 (19) |
C709 | 0.17 (4) | 0.11 (3) | 0.06 (2) | 0.06 (3) | 0.01 (3) | 0.02 (2) |
O710 | 0.18 (4) | 0.12 (3) | 0.055 (18) | 0.05 (3) | 0.01 (2) | 0.015 (19) |
O711 | 0.17 (5) | 0.11 (3) | 0.07 (3) | 0.01 (3) | 0.03 (3) | −0.02 (2) |
C712 | 0.13 (6) | 0.18 (6) | 0.07 (4) | 0.07 (5) | 0.01 (4) | 0.03 (4) |
C713 | 0.12 (3) | 0.12 (3) | 0.10 (3) | 0.04 (3) | 0.02 (3) | 0.00 (2) |
O714 | 0.12 (3) | 0.11 (3) | 0.10 (3) | 0.00 (2) | 0.03 (2) | −0.01 (2) |
O715 | 0.13 (4) | 0.14 (4) | 0.12 (4) | 0.03 (3) | 0.02 (3) | −0.04 (3) |
C716 | 0.18 (7) | 0.13 (5) | 0.19 (7) | −0.04 (5) | 0.06 (6) | 0.06 (5) |
C90A | 0.24 (5) | 0.23 (4) | 0.23 (5) | 0.09 (4) | 0.01 (4) | 0.15 (4) |
C91A | 0.24 (5) | 0.23 (4) | 0.22 (5) | 0.09 (4) | 0.01 (4) | 0.16 (4) |
C92A | 0.24 (5) | 0.24 (4) | 0.22 (5) | 0.10 (4) | −0.01 (4) | 0.15 (4) |
C93A | 0.24 (5) | 0.26 (5) | 0.25 (5) | 0.08 (4) | −0.01 (4) | 0.10 (4) |
C94A | 0.24 (5) | 0.25 (5) | 0.24 (5) | 0.08 (4) | −0.01 (4) | 0.11 (4) |
C95A | 0.24 (5) | 0.25 (5) | 0.23 (5) | 0.09 (4) | −0.01 (4) | 0.13 (4) |
C90B | 0.15 (3) | 0.13 (3) | 0.15 (3) | 0.03 (3) | 0.03 (3) | 0.06 (3) |
C91B | 0.15 (3) | 0.12 (3) | 0.15 (3) | 0.05 (3) | 0.00 (3) | 0.05 (2) |
C92B | 0.14 (3) | 0.15 (3) | 0.16 (3) | 0.06 (3) | 0.00 (3) | 0.01 (3) |
C93B | 0.13 (3) | 0.14 (3) | 0.16 (3) | 0.07 (3) | 0.03 (3) | −0.01 (3) |
C94B | 0.12 (3) | 0.14 (3) | 0.16 (3) | 0.06 (2) | 0.03 (3) | −0.02 (3) |
C95B | 0.12 (3) | 0.13 (3) | 0.15 (3) | 0.03 (3) | 0.03 (3) | 0.03 (3) |
C90E | 0.22 (5) | 0.24 (5) | 0.19 (5) | 0.08 (4) | −0.02 (4) | 0.09 (4) |
C91E | 0.22 (5) | 0.24 (5) | 0.19 (5) | 0.07 (4) | −0.02 (4) | 0.10 (4) |
C92E | 0.20 (5) | 0.23 (5) | 0.19 (5) | 0.08 (4) | −0.03 (4) | 0.10 (4) |
C93E | 0.19 (5) | 0.23 (5) | 0.18 (5) | 0.08 (4) | −0.04 (4) | 0.10 (4) |
C94E | 0.22 (5) | 0.24 (5) | 0.19 (5) | 0.07 (4) | −0.03 (4) | 0.09 (4) |
C95E | 0.22 (5) | 0.24 (5) | 0.19 (5) | 0.07 (4) | −0.02 (4) | 0.09 (4) |
C90D | 0.25 (6) | 0.21 (5) | 0.20 (5) | 0.03 (4) | 0.00 (4) | 0.09 (4) |
C91D | 0.25 (6) | 0.20 (5) | 0.17 (5) | 0.04 (4) | 0.00 (4) | 0.10 (4) |
C92D | 0.25 (5) | 0.18 (4) | 0.16 (4) | 0.05 (4) | 0.00 (4) | 0.12 (4) |
C93D | 0.24 (5) | 0.18 (5) | 0.18 (5) | 0.05 (4) | 0.00 (4) | 0.11 (4) |
C94D | 0.25 (6) | 0.19 (5) | 0.20 (5) | 0.04 (4) | 0.00 (4) | 0.09 (4) |
C95D | 0.25 (6) | 0.19 (5) | 0.20 (5) | 0.04 (4) | 0.00 (4) | 0.09 (4) |
Zn5C | 0.060 (9) | 0.084 (15) | 0.118 (14) | 0.028 (10) | −0.043 (10) | −0.064 (13) |
I51C | 0.047 (3) | 0.109 (5) | 0.126 (9) | 0.029 (3) | −0.023 (4) | −0.050 (6) |
I52C | 0.148 (12) | 0.108 (6) | 0.110 (7) | 0.064 (7) | −0.055 (8) | −0.036 (5) |
Zn1—N101 | 2.071 (13) | C309—O311 | 1.17 (4) |
Zn1—N251i | 2.098 (13) | C309—O310 | 1.34 (4) |
Zn1—I12B | 2.30 (2) | O310—C312 | 1.56 (4) |
Zn1—I11A | 2.407 (13) | C312—H31A | 0.9800 |
Zn1—I12A | 2.672 (12) | C312—H31B | 0.9800 |
Zn1—I11B | 2.747 (19) | C312—H31C | 0.9800 |
Zn2—N111 | 2.053 (14) | C313—O315 | 1.21 (3) |
Zn2—N141 | 2.099 (14) | C313—O314 | 1.27 (5) |
Zn2—I21B | 2.491 (13) | O314—C316 | 1.49 (5) |
Zn2—I22B | 2.528 (9) | C316—H31D | 0.9800 |
Zn2—I21A | 2.550 (7) | C316—H31E | 0.9800 |
Zn2—I22A | 2.556 (6) | C316—H31F | 0.9800 |
Zn3—N161ii | 2.076 (15) | C401—C409 | 1.48 (10) |
Zn3—N121 | 2.084 (14) | C401—C404 | 1.59 (5) |
Zn3—I31B | 2.30 (3) | C401—C402 | 1.60 (7) |
Zn3—I32A | 2.477 (6) | C401—C406 | 1.62 (8) |
Zn3—I31A | 2.600 (5) | C402—C403 | 1.49 (6) |
Zn3—I32B | 2.82 (3) | C402—C407 | 1.53 (7) |
Zn4—N201 | 2.058 (16) | C402—H402 | 1.0000 |
Zn4—N151 | 2.067 (15) | C403—C404 | 1.62 (6) |
Zn4—I41 | 2.515 (3) | C403—C408 | 1.63 (8) |
Zn4—I42 | 2.541 (3) | C403—H403 | 1.0000 |
Zn6—N241 | 2.05 (2) | C404—C405 | 1.67 (8) |
Zn6—N221 | 2.078 (14) | C404—H404 | 1.0000 |
Zn6—I61 | 2.538 (4) | C405—C406 | 1.54 (6) |
Zn6—I62 | 2.543 (4) | C405—C408 | 1.62 (7) |
N101—C102 | 1.32 (3) | C405—H405 | 1.0000 |
N101—C106 | 1.35 (2) | C406—C407 | 1.67 (7) |
C102—C103 | 1.38 (2) | C406—H406 | 1.0000 |
C102—H102 | 0.9500 | C407—C408 | 1.62 (7) |
C103—C104 | 1.41 (2) | C407—H407 | 1.0000 |
C103—H103 | 0.9500 | C408—C413 | 1.48 (10) |
C104—C105 | 1.44 (2) | C409—O411 | 1.10 (5) |
C104—C131 | 1.46 (2) | C409—O410 | 1.33 (7) |
C105—C106 | 1.37 (2) | O410—C412 | 1.45 (7) |
C105—H105 | 0.9500 | C412—H41A | 0.9800 |
C106—H106 | 0.9500 | C412—H41B | 0.9800 |
N111—C116 | 1.33 (3) | C412—H41C | 0.9800 |
N111—C112 | 1.36 (2) | C413—O414 | 1.31 (7) |
C112—C113 | 1.38 (3) | C413—O415 | 1.32 (8) |
C112—H112 | 0.9500 | O414—C416 | 1.53 (6) |
C113—C114 | 1.39 (2) | C416—H41D | 0.9800 |
C113—H113 | 0.9500 | C416—H41E | 0.9800 |
C114—C115 | 1.39 (2) | C416—H41F | 0.9800 |
C114—C133 | 1.48 (2) | C501—C509 | 1.51 (5) |
C115—C116 | 1.37 (3) | C501—C504 | 1.51 (5) |
C115—H115 | 0.9500 | C501—C506 | 1.55 (4) |
C116—H116 | 0.9500 | C501—C502 | 1.56 (4) |
N121—C126 | 1.29 (3) | C502—C507 | 1.57 (4) |
N121—C122 | 1.31 (3) | C502—C503 | 1.60 (4) |
C122—C123 | 1.40 (3) | C502—H502 | 1.0000 |
C122—H122 | 0.9500 | C503—C508 | 1.57 (4) |
C123—C124 | 1.35 (3) | C503—C504 | 1.60 (5) |
C123—H123 | 0.9500 | C503—H503 | 1.0000 |
C124—C125 | 1.33 (2) | C504—C505 | 1.51 (5) |
C124—C135 | 1.53 (2) | C504—H504 | 1.0000 |
C125—C126 | 1.40 (3) | C505—C506 | 1.47 (5) |
C125—H125 | 0.9500 | C505—C508 | 1.51 (5) |
C126—H126 | 0.9500 | C505—H505 | 1.0000 |
C131—N132 | 1.33 (2) | C506—C507 | 1.50 (5) |
C131—N136 | 1.36 (2) | C506—H506 | 1.0000 |
N132—C133 | 1.33 (2) | C507—C508 | 1.61 (5) |
C133—N134 | 1.33 (2) | C507—H507 | 1.0000 |
N134—C135 | 1.32 (2) | C508—C513 | 1.58 (5) |
C135—N136 | 1.33 (2) | C509—O511 | 1.18 (4) |
N141—C142 | 1.32 (3) | C509—O510 | 1.34 (4) |
N141—C146 | 1.33 (3) | O510—C512 | 1.55 (4) |
C142—C143 | 1.39 (2) | C512—H51A | 0.9800 |
C142—H142 | 0.9500 | C512—H51B | 0.9800 |
C143—C144 | 1.38 (3) | C512—H51C | 0.9800 |
C143—H143 | 0.9500 | C513—O515 | 1.22 (4) |
C144—C145 | 1.38 (3) | C513—O514 | 1.28 (5) |
C144—C171 | 1.49 (2) | O514—C516 | 1.49 (5) |
C145—C146 | 1.40 (3) | C516—H51D | 0.9800 |
C145—H145 | 0.9500 | C516—H51E | 0.9800 |
C146—H146 | 0.9500 | C516—H51F | 0.9800 |
N151—C156 | 1.32 (3) | C601—C609 | 1.51 (5) |
N151—C152 | 1.38 (2) | C601—C604 | 1.51 (5) |
C152—C153 | 1.34 (3) | C601—C606 | 1.55 (4) |
C152—H152 | 0.9500 | C601—C602 | 1.56 (4) |
C153—C154 | 1.40 (2) | C602—C607 | 1.57 (4) |
C153—H153 | 0.9500 | C602—C603 | 1.60 (4) |
C154—C155 | 1.42 (2) | C602—H602 | 1.0000 |
C154—C173 | 1.46 (2) | C603—C608 | 1.57 (4) |
C155—C156 | 1.41 (3) | C603—C604 | 1.60 (5) |
C155—H155 | 0.9500 | C603—H603 | 1.0000 |
C156—H156 | 0.9500 | C604—C605 | 1.51 (5) |
N161—C162 | 1.24 (3) | C604—H604 | 1.0000 |
N161—C166 | 1.37 (2) | C605—C606 | 1.47 (5) |
N161—Zn3iii | 2.076 (15) | C605—C608 | 1.51 (5) |
C162—C163 | 1.38 (3) | C605—H605 | 1.0000 |
C162—H162 | 0.9500 | C606—C607 | 1.50 (5) |
C163—C164 | 1.43 (3) | C606—H606 | 1.0000 |
C163—H163 | 0.9500 | C607—C608 | 1.61 (5) |
C164—C165 | 1.38 (2) | C607—H607 | 1.0000 |
C164—C175 | 1.48 (2) | C608—C613 | 1.58 (5) |
C165—C166 | 1.39 (2) | C609—O611 | 1.18 (4) |
C165—H165 | 0.9500 | C609—O610 | 1.34 (4) |
C166—H166 | 0.9500 | O610—C612 | 1.57 (4) |
C171—N172 | 1.31 (2) | C612—H61A | 0.9800 |
C171—N176 | 1.34 (2) | C612—H61B | 0.9800 |
N172—C173 | 1.38 (2) | C612—H61C | 0.9800 |
C173—N174 | 1.30 (2) | C613—O615 | 1.21 (4) |
N174—C175 | 1.34 (2) | C613—O614 | 1.28 (5) |
C175—N176 | 1.31 (2) | O614—C616 | 1.50 (5) |
N201—C202 | 1.34 (3) | C616—H61D | 0.9800 |
N201—C206 | 1.34 (3) | C616—H61E | 0.9800 |
C202—C203 | 1.41 (3) | C616—H61F | 0.9800 |
C202—H202 | 0.9500 | C701—C709 | 1.48 (10) |
C203—C204 | 1.36 (3) | C701—C704 | 1.60 (5) |
C203—H203 | 0.9500 | C701—C702 | 1.60 (7) |
C204—C205 | 1.39 (3) | C701—C706 | 1.61 (8) |
C204—C231 | 1.46 (2) | C702—C703 | 1.49 (6) |
C205—C206 | 1.35 (3) | C702—C707 | 1.53 (7) |
C205—H205 | 0.9500 | C702—H702 | 1.0000 |
C206—H206 | 0.9500 | C703—C704 | 1.62 (6) |
N211—C212 | 1.33 (3) | C703—C708 | 1.63 (8) |
N211—C216 | 1.35 (4) | C703—H703 | 1.0000 |
N211—Zn5C | 2.03 (3) | C704—C705 | 1.66 (8) |
N211—Zn5B | 2.05 (3) | C704—H704 | 1.0000 |
N211—Zn5A | 2.16 (3) | C705—C706 | 1.54 (6) |
C212—C213 | 1.42 (3) | C705—C708 | 1.61 (7) |
C212—H212 | 0.9500 | C705—H705 | 1.0000 |
C213—C214 | 1.39 (3) | C706—C707 | 1.67 (7) |
C213—H213 | 0.9500 | C706—H706 | 1.0000 |
C214—C215 | 1.41 (3) | C707—C708 | 1.63 (7) |
C214—C235 | 1.46 (3) | C707—H707 | 1.0000 |
C215—C216 | 1.39 (3) | C708—C713 | 1.47 (10) |
C215—H215 | 0.9500 | C709—O711 | 1.10 (5) |
C216—H216 | 0.9500 | C709—O710 | 1.33 (7) |
N221—C222 | 1.31 (3) | O710—C712 | 1.45 (8) |
N221—C226 | 1.33 (3) | C712—H71A | 0.9800 |
C222—C223 | 1.39 (3) | C712—H71B | 0.9800 |
C222—H222 | 0.9500 | C712—H71C | 0.9800 |
C223—C224 | 1.34 (3) | C713—O714 | 1.32 (7) |
C223—H223 | 0.9500 | C713—O715 | 1.32 (8) |
C224—C225 | 1.44 (3) | O714—C716 | 1.53 (7) |
C224—C233 | 1.50 (3) | C716—H71D | 0.9800 |
C225—C226 | 1.38 (3) | C716—H71E | 0.9800 |
C225—H225 | 0.9500 | C716—H71F | 0.9800 |
C226—H226 | 0.9500 | C90A—C95A | 1.54 (2) |
C231—N236 | 1.33 (2) | C90A—C91A | 1.55 (2) |
C231—N232 | 1.33 (2) | C90A—H90A | 0.9900 |
N232—C233 | 1.31 (2) | C90A—H90B | 0.9900 |
C233—N234 | 1.35 (2) | C91A—C92A | 1.54 (2) |
N234—C235 | 1.36 (2) | C91A—H91A | 0.9900 |
C235—N236 | 1.35 (2) | C91A—H91B | 0.9900 |
N241—C246 | 1.31 (3) | C92A—C93A | 1.54 (2) |
N241—C242 | 1.38 (3) | C92A—H92A | 0.9900 |
C242—C243 | 1.33 (4) | C92A—H92B | 0.9900 |
C242—H242 | 0.9500 | C93A—C94A | 1.54 (2) |
C243—C244 | 1.38 (4) | C93A—H93A | 0.9900 |
C243—H243 | 0.9500 | C93A—H93B | 0.9900 |
C244—C245 | 1.34 (3) | C94A—C95A | 1.53 (2) |
C244—C271 | 1.48 (3) | C94A—H94A | 0.9900 |
C245—C246 | 1.35 (3) | C94A—H94B | 0.9900 |
C245—H245 | 0.9500 | C95A—H95A | 0.9900 |
C246—H246 | 0.9500 | C95A—H95B | 0.9900 |
N251—C252 | 1.32 (3) | C90B—C91B | 1.54 (2) |
N251—C256 | 1.33 (2) | C90B—C95B | 1.54 (2) |
N251—Zn1iv | 2.098 (13) | C90B—H90C | 0.9900 |
C252—C253 | 1.35 (3) | C90B—H90D | 0.9900 |
C252—H252 | 0.9500 | C91B—C92B | 1.54 (2) |
C253—C254 | 1.38 (3) | C91B—H91C | 0.9900 |
C253—H253 | 0.9500 | C91B—H91D | 0.9900 |
C254—C255 | 1.37 (3) | C92B—C93B | 1.54 (2) |
C254—C273 | 1.49 (2) | C92B—H92C | 0.9900 |
C255—C256 | 1.38 (2) | C92B—H92D | 0.9900 |
C255—H255 | 0.9500 | C93B—C94B | 1.53 (2) |
C256—H256 | 0.9500 | C93B—H93C | 0.9900 |
N261—C266 | 1.27 (4) | C93B—H93D | 0.9900 |
N261—C262 | 1.32 (5) | C94B—C95B | 1.55 (2) |
N261—Zn5Cv | 2.07 (4) | C94B—H94C | 0.9900 |
N261—Zn5Bv | 2.11 (3) | C94B—H94D | 0.9900 |
N261—Zn5Av | 2.14 (3) | C95B—H95C | 0.9900 |
C262—C263 | 1.45 (5) | C95B—H95D | 0.9900 |
C262—H262 | 0.9500 | C90E—C91E | 1.54 (2) |
C263—C264 | 1.40 (4) | C90E—C95E | 1.54 (2) |
C263—H263 | 0.9500 | C90E—H90G | 0.9900 |
C264—C265 | 1.35 (3) | C90E—H90H | 0.9900 |
C264—C275 | 1.53 (3) | C91E—C92E | 1.54 (2) |
C265—C266 | 1.35 (3) | C91E—H91G | 0.9900 |
C265—H265 | 0.9500 | C91E—H91H | 0.9900 |
C266—H266 | 0.9500 | C92E—C93E | 1.54 (2) |
C271—N276 | 1.30 (3) | C92E—H92G | 0.9900 |
C271—N272 | 1.35 (2) | C92E—H92H | 0.9900 |
N272—C273 | 1.33 (2) | C93E—C94E | 1.54 (2) |
C273—N274 | 1.33 (2) | C93E—H93G | 0.9900 |
N274—C275 | 1.35 (2) | C93E—H93H | 0.9900 |
C275—N276 | 1.33 (2) | C94E—C95E | 1.54 (2) |
Zn5A—N261vi | 2.14 (3) | C94E—H94G | 0.9900 |
Zn5A—I51A | 2.551 (13) | C94E—H94H | 0.9900 |
Zn5A—I52A | 2.560 (14) | C95E—H95G | 0.9900 |
Zn5B—N261vi | 2.11 (3) | C95E—H95H | 0.9900 |
Zn5B—I52B | 2.540 (14) | C90D—C95D | 1.53 (2) |
Zn5B—I51B | 2.546 (14) | C90D—C91D | 1.54 (2) |
C301—C309 | 1.51 (5) | C90D—H90K | 0.9900 |
C301—C304 | 1.52 (4) | C90D—H90L | 0.9900 |
C301—C302 | 1.55 (4) | C91D—C92D | 1.54 (2) |
C301—C306 | 1.55 (4) | C91D—H91K | 0.9900 |
C302—C307 | 1.57 (4) | C91D—H91L | 0.9900 |
C302—C303 | 1.60 (4) | C92D—C93D | 1.54 (2) |
C302—H302 | 1.0000 | C92D—H92K | 0.9900 |
C303—C308 | 1.57 (4) | C92D—H92L | 0.9900 |
C303—C304 | 1.60 (4) | C93D—C94D | 1.54 (2) |
C303—H303 | 1.0000 | C93D—H93K | 0.9900 |
C304—C305 | 1.52 (5) | C93D—H93L | 0.9900 |
C304—H304 | 1.0000 | C94D—C95D | 1.54 (2) |
C305—C306 | 1.47 (5) | C94D—H94K | 0.9900 |
C305—C308 | 1.51 (5) | C94D—H94L | 0.9900 |
C305—H305 | 1.0000 | C95D—H95K | 0.9900 |
C306—C307 | 1.50 (5) | C95D—H95L | 0.9900 |
C306—H306 | 1.0000 | Zn5C—N261vi | 2.07 (4) |
C307—C308 | 1.62 (5) | Zn5C—I52C | 2.43 (3) |
C307—H307 | 1.0000 | Zn5C—I51C | 2.65 (3) |
C308—C313 | 1.57 (5) | ||
N101—Zn1—N251i | 95.7 (5) | C402—C403—C408 | 97 (3) |
N101—Zn1—I12B | 105.7 (6) | C404—C403—C408 | 98 (4) |
N251i—Zn1—I12B | 109.8 (6) | C402—C403—H403 | 121.0 |
N101—Zn1—I11A | 111.0 (5) | C404—C403—H403 | 121.0 |
N251i—Zn1—I11A | 106.8 (4) | C408—C403—H403 | 121.0 |
N101—Zn1—I12A | 105.7 (5) | C401—C404—C403 | 86 (3) |
N251i—Zn1—I12A | 104.4 (5) | C401—C404—C405 | 88 (3) |
I11A—Zn1—I12A | 128.3 (2) | C403—C404—C405 | 82 (4) |
N101—Zn1—I11B | 105.1 (6) | C401—C404—H404 | 128.4 |
N251i—Zn1—I11B | 106.1 (5) | C403—C404—H404 | 128.4 |
I12B—Zn1—I11B | 129.2 (4) | C405—C404—H404 | 128.4 |
N111—Zn2—N141 | 100.6 (6) | C406—C405—C408 | 90 (4) |
N111—Zn2—I21B | 109.8 (6) | C406—C405—C404 | 91 (4) |
N141—Zn2—I21B | 107.9 (6) | C408—C405—C404 | 96 (4) |
N111—Zn2—I22B | 106.1 (5) | C406—C405—H405 | 123.5 |
N141—Zn2—I22B | 106.1 (5) | C408—C405—H405 | 123.5 |
I21B—Zn2—I22B | 123.9 (5) | C404—C405—H405 | 123.5 |
N111—Zn2—I21A | 106.0 (5) | C405—C406—C401 | 91 (4) |
N141—Zn2—I21A | 108.4 (5) | C405—C406—C407 | 92 (3) |
N111—Zn2—I22A | 106.2 (5) | C401—C406—C407 | 87 (3) |
N141—Zn2—I22A | 105.3 (5) | C405—C406—H406 | 125.3 |
I21A—Zn2—I22A | 127.3 (3) | C401—C406—H406 | 125.3 |
N161ii—Zn3—N121 | 97.5 (6) | C407—C406—H406 | 125.3 |
N161ii—Zn3—I31B | 116.3 (10) | C402—C407—C408 | 96 (3) |
N121—Zn3—I31B | 109.5 (7) | C402—C407—C406 | 91 (4) |
N161ii—Zn3—I32A | 107.1 (5) | C408—C407—C406 | 86 (3) |
N121—Zn3—I32A | 112.9 (5) | C402—C407—H407 | 124.6 |
N161ii—Zn3—I31A | 104.6 (6) | C408—C407—H407 | 124.6 |
N121—Zn3—I31A | 107.3 (5) | C406—C407—H407 | 124.6 |
I32A—Zn3—I31A | 123.84 (18) | C413—C408—C405 | 126 (5) |
N161ii—Zn3—I32B | 104.1 (7) | C413—C408—C407 | 128 (5) |
N121—Zn3—I32B | 104.0 (9) | C405—C408—C407 | 91 (4) |
I31B—Zn3—I32B | 122.0 (5) | C413—C408—C403 | 132 (6) |
N201—Zn4—N151 | 97.1 (6) | C405—C408—C403 | 84 (4) |
N201—Zn4—I41 | 103.5 (5) | C407—C408—C403 | 80 (4) |
N151—Zn4—I41 | 109.2 (4) | O411—C409—O410 | 126 (7) |
N201—Zn4—I42 | 107.3 (5) | O411—C409—C401 | 124 (6) |
N151—Zn4—I42 | 107.1 (5) | O410—C409—C401 | 109 (5) |
I41—Zn4—I42 | 128.19 (10) | C409—O410—C412 | 112 (5) |
N241—Zn6—N221 | 103.4 (7) | O410—C412—H41A | 109.5 |
N241—Zn6—I61 | 108.5 (5) | O410—C412—H41B | 109.5 |
N221—Zn6—I61 | 105.9 (5) | H41A—C412—H41B | 109.5 |
N241—Zn6—I62 | 104.1 (6) | O410—C412—H41C | 109.5 |
N221—Zn6—I62 | 107.8 (5) | H41A—C412—H41C | 109.5 |
I61—Zn6—I62 | 125.19 (14) | H41B—C412—H41C | 109.5 |
C102—N101—C106 | 117.8 (14) | O414—C413—O415 | 123 (6) |
C102—N101—Zn1 | 119.1 (12) | O414—C413—C408 | 114 (6) |
C106—N101—Zn1 | 123.0 (12) | O415—C413—C408 | 120 (6) |
N101—C102—C103 | 124.2 (18) | C413—O414—C416 | 117 (5) |
N101—C102—H102 | 117.9 | O414—C416—H41D | 109.5 |
C103—C102—H102 | 117.9 | O414—C416—H41E | 109.5 |
C102—C103—C104 | 117.9 (17) | H41D—C416—H41E | 109.5 |
C102—C103—H103 | 121.1 | O414—C416—H41F | 109.5 |
C104—C103—H103 | 121.1 | H41D—C416—H41F | 109.5 |
C103—C104—C105 | 118.3 (15) | H41E—C416—H41F | 109.5 |
C103—C104—C131 | 121.4 (15) | C509—C501—C504 | 118 (3) |
C105—C104—C131 | 120.2 (15) | C509—C501—C506 | 126 (3) |
C106—C105—C104 | 116.6 (16) | C504—C501—C506 | 90 (3) |
C106—C105—H105 | 121.7 | C509—C501—C502 | 125 (3) |
C104—C105—H105 | 121.7 | C504—C501—C502 | 94 (3) |
N101—C106—C105 | 124.8 (16) | C506—C501—C502 | 94 (3) |
N101—C106—H106 | 117.6 | C501—C502—C507 | 84 (3) |
C105—C106—H106 | 117.6 | C501—C502—C503 | 87 (3) |
C116—N111—C112 | 118.8 (16) | C507—C502—C503 | 94 (2) |
C116—N111—Zn2 | 119.4 (13) | C501—C502—H502 | 126.4 |
C112—N111—Zn2 | 121.6 (12) | C507—C502—H502 | 126.4 |
N111—C112—C113 | 120.6 (18) | C503—C502—H502 | 126.4 |
N111—C112—H112 | 119.7 | C508—C503—C502 | 86 (2) |
C113—C112—H112 | 119.7 | C508—C503—C504 | 86 (3) |
C112—C113—C114 | 121.0 (17) | C502—C503—C504 | 90 (3) |
C112—C113—H113 | 119.5 | C508—C503—H503 | 126.9 |
C114—C113—H113 | 119.5 | C502—C503—H503 | 126.9 |
C115—C114—C113 | 116.4 (16) | C504—C503—H503 | 126.9 |
C115—C114—C133 | 122.8 (15) | C505—C504—C501 | 88 (3) |
C113—C114—C133 | 120.8 (15) | C505—C504—C503 | 90 (3) |
C116—C115—C114 | 120.4 (17) | C501—C504—C503 | 89 (3) |
C116—C115—H115 | 119.8 | C505—C504—H504 | 125.9 |
C114—C115—H115 | 119.8 | C501—C504—H504 | 125.9 |
N111—C116—C115 | 122.8 (18) | C503—C504—H504 | 125.9 |
N111—C116—H116 | 118.6 | C506—C505—C504 | 93 (3) |
C115—C116—H116 | 118.6 | C506—C505—C508 | 91 (3) |
C126—N121—C122 | 119.5 (16) | C504—C505—C508 | 92 (3) |
C126—N121—Zn3 | 123.5 (13) | C506—C505—H505 | 124.0 |
C122—N121—Zn3 | 116.4 (14) | C504—C505—H505 | 124.0 |
N121—C122—C123 | 122 (2) | C508—C505—H505 | 124.0 |
N121—C122—H122 | 119.2 | C505—C506—C507 | 94 (3) |
C123—C122—H122 | 119.2 | C505—C506—C501 | 89 (3) |
C124—C123—C122 | 118.9 (19) | C507—C506—C501 | 86 (3) |
C124—C123—H123 | 120.6 | C505—C506—H506 | 125.4 |
C122—C123—H123 | 120.6 | C507—C506—H506 | 125.4 |
C125—C124—C123 | 118.6 (17) | C501—C506—H506 | 125.4 |
C125—C124—C135 | 122.0 (16) | C506—C507—C502 | 96 (3) |
C123—C124—C135 | 119.4 (15) | C506—C507—C508 | 86 (3) |
C124—C125—C126 | 120.0 (18) | C502—C507—C508 | 86 (2) |
C124—C125—H125 | 120.0 | C506—C507—H507 | 125.6 |
C126—C125—H125 | 120.0 | C502—C507—H507 | 125.6 |
N121—C126—C125 | 121.3 (18) | C508—C507—H507 | 125.6 |
N121—C126—H126 | 119.3 | C505—C508—C503 | 91 (3) |
C125—C126—H126 | 119.3 | C505—C508—C513 | 128 (4) |
N132—C131—N136 | 125.0 (14) | C503—C508—C513 | 116 (3) |
N132—C131—C104 | 120.2 (14) | C505—C508—C507 | 88 (3) |
N136—C131—C104 | 114.7 (14) | C503—C508—C507 | 94 (3) |
C131—N132—C133 | 115.1 (14) | C513—C508—C507 | 129 (3) |
N132—C133—N134 | 125.5 (15) | O511—C509—O510 | 122 (4) |
N132—C133—C114 | 116.3 (14) | O511—C509—C501 | 128 (4) |
N134—C133—C114 | 118.1 (14) | O510—C509—C501 | 109 (3) |
C135—N134—C133 | 113.8 (13) | C509—O510—C512 | 118 (3) |
N134—C135—N136 | 127.1 (15) | O510—C512—H51A | 109.5 |
N134—C135—C124 | 119.1 (13) | O510—C512—H51B | 109.5 |
N136—C135—C124 | 113.8 (14) | H51A—C512—H51B | 109.5 |
C135—N136—C131 | 112.8 (14) | O510—C512—H51C | 109.5 |
C142—N141—C146 | 121.5 (15) | H51A—C512—H51C | 109.5 |
C142—N141—Zn2 | 123.6 (13) | H51B—C512—H51C | 109.5 |
C146—N141—Zn2 | 114.8 (13) | O515—C513—O514 | 122 (5) |
N141—C142—C143 | 119.8 (17) | O515—C513—C508 | 113 (4) |
N141—C142—H142 | 120.1 | O514—C513—C508 | 114 (3) |
C143—C142—H142 | 120.1 | C513—O514—C516 | 107 (4) |
C144—C143—C142 | 121.1 (16) | O514—C516—H51D | 109.5 |
C144—C143—H143 | 119.5 | O514—C516—H51E | 109.5 |
C142—C143—H143 | 119.5 | H51D—C516—H51E | 109.5 |
C143—C144—C145 | 117.7 (15) | O514—C516—H51F | 109.5 |
C143—C144—C171 | 123.4 (15) | H51D—C516—H51F | 109.5 |
C145—C144—C171 | 118.7 (17) | H51E—C516—H51F | 109.5 |
C144—C145—C146 | 119 (2) | C609—C601—C604 | 119 (3) |
C144—C145—H145 | 120.4 | C609—C601—C606 | 125 (3) |
C146—C145—H145 | 120.4 | C604—C601—C606 | 89 (3) |
N141—C146—C145 | 120 (2) | C609—C601—C602 | 125 (2) |
N141—C146—H146 | 119.8 | C604—C601—C602 | 94 (3) |
C145—C146—H146 | 119.8 | C606—C601—C602 | 95 (3) |
C156—N151—C152 | 117.8 (16) | C601—C602—C607 | 83 (3) |
C156—N151—Zn4 | 117.4 (12) | C601—C602—C603 | 88 (2) |
C152—N151—Zn4 | 124.3 (12) | C607—C602—C603 | 94 (2) |
C153—C152—N151 | 122.5 (16) | C601—C602—H602 | 126.4 |
C153—C152—H152 | 118.8 | C607—C602—H602 | 126.4 |
N151—C152—H152 | 118.8 | C603—C602—H602 | 126.4 |
C152—C153—C154 | 120.9 (16) | C608—C603—C602 | 86 (2) |
C152—C153—H153 | 119.6 | C608—C603—C604 | 87 (3) |
C154—C153—H153 | 119.6 | C602—C603—C604 | 89 (3) |
C153—C154—C155 | 117.9 (16) | C608—C603—H603 | 127.0 |
C153—C154—C173 | 125.5 (16) | C602—C603—H603 | 127.0 |
C155—C154—C173 | 116.6 (16) | C604—C603—H603 | 127.0 |
C156—C155—C154 | 117.2 (17) | C601—C604—C605 | 89 (3) |
C156—C155—H155 | 121.4 | C601—C604—C603 | 89 (3) |
C154—C155—H155 | 121.4 | C605—C604—C603 | 90 (3) |
N151—C156—C155 | 123.6 (19) | C601—C604—H604 | 125.8 |
N151—C156—H156 | 118.2 | C605—C604—H604 | 125.8 |
C155—C156—H156 | 118.2 | C603—C604—H604 | 125.8 |
C162—N161—C166 | 120.4 (16) | C606—C605—C608 | 91 (3) |
C162—N161—Zn3iii | 118.0 (13) | C606—C605—C604 | 93 (3) |
C166—N161—Zn3iii | 121.5 (13) | C608—C605—C604 | 92 (3) |
N161—C162—C163 | 123.6 (18) | C606—C605—H605 | 123.8 |
N161—C162—H162 | 118.2 | C608—C605—H605 | 123.8 |
C163—C162—H162 | 118.2 | C604—C605—H605 | 123.8 |
C162—C163—C164 | 118.6 (19) | C605—C606—C607 | 94 (3) |
C162—C163—H163 | 120.7 | C605—C606—C601 | 89 (3) |
C164—C163—H163 | 120.7 | C607—C606—C601 | 86 (2) |
C165—C164—C163 | 117.6 (17) | C605—C606—H606 | 125.5 |
C165—C164—C175 | 120.8 (15) | C607—C606—H606 | 125.5 |
C163—C164—C175 | 121.2 (16) | C601—C606—H606 | 125.5 |
C164—C165—C166 | 117.9 (17) | C606—C607—C602 | 96 (3) |
C164—C165—H165 | 121.0 | C606—C607—C608 | 86 (3) |
C166—C165—H165 | 121.0 | C602—C607—C608 | 86 (2) |
N161—C166—C165 | 121.8 (17) | C606—C607—H607 | 125.5 |
N161—C166—H166 | 119.1 | C602—C607—H607 | 125.5 |
C165—C166—H166 | 119.1 | C608—C607—H607 | 125.5 |
N172—C171—N176 | 126.1 (14) | C605—C608—C603 | 91 (3) |
N172—C171—C144 | 118.2 (14) | C605—C608—C613 | 129 (3) |
N176—C171—C144 | 115.6 (14) | C603—C608—C613 | 118 (3) |
C171—N172—C173 | 113.6 (15) | C605—C608—C607 | 88 (3) |
N174—C173—N172 | 124.8 (17) | C603—C608—C607 | 94 (3) |
N174—C173—C154 | 118.2 (15) | C613—C608—C607 | 128 (3) |
N172—C173—C154 | 117.0 (16) | O611—C609—O610 | 118 (5) |
C173—N174—C175 | 115.7 (14) | O611—C609—C601 | 127 (4) |
N176—C175—N174 | 124.6 (15) | O610—C609—C601 | 112 (3) |
N176—C175—C164 | 119.4 (15) | C609—O610—C612 | 112 (4) |
N174—C175—C164 | 115.9 (14) | O610—C612—H61A | 109.5 |
C175—N176—C171 | 115.1 (14) | O610—C612—H61B | 109.5 |
C202—N201—C206 | 117.6 (18) | H61A—C612—H61B | 109.5 |
C202—N201—Zn4 | 121.9 (13) | O610—C612—H61C | 109.5 |
C206—N201—Zn4 | 119.8 (15) | H61A—C612—H61C | 109.5 |
N201—C202—C203 | 120.8 (18) | H61B—C612—H61C | 109.5 |
N201—C202—H202 | 119.6 | O615—C613—O614 | 129 (5) |
C203—C202—H202 | 119.6 | O615—C613—C608 | 116 (4) |
C204—C203—C202 | 120.6 (18) | O614—C613—C608 | 115 (3) |
C204—C203—H203 | 119.7 | C613—O614—C616 | 107 (3) |
C202—C203—H203 | 119.7 | O614—C616—H61D | 109.5 |
C203—C204—C205 | 116.8 (17) | O614—C616—H61E | 109.5 |
C203—C204—C231 | 122.9 (17) | H61D—C616—H61E | 109.5 |
C205—C204—C231 | 119.9 (16) | O614—C616—H61F | 109.5 |
C206—C205—C204 | 120.0 (19) | H61D—C616—H61F | 109.5 |
C206—C205—H205 | 120.0 | H61E—C616—H61F | 109.5 |
C204—C205—H205 | 120.0 | C709—C701—C704 | 121 (5) |
N201—C206—C205 | 124 (2) | C709—C701—C702 | 125 (4) |
N201—C206—H206 | 118.1 | C704—C701—C702 | 90 (3) |
C205—C206—H206 | 118.1 | C709—C701—C706 | 130 (4) |
C212—N211—C216 | 119 (2) | C704—C701—C706 | 90 (4) |
C212—N211—Zn5C | 128.6 (18) | C702—C701—C706 | 90 (4) |
C216—N211—Zn5C | 111.3 (18) | C703—C702—C707 | 88 (4) |
C212—N211—Zn5B | 122.4 (19) | C703—C702—C701 | 91 (3) |
C216—N211—Zn5B | 118.1 (16) | C707—C702—C701 | 93 (4) |
C212—N211—Zn5A | 112 (2) | C703—C702—H702 | 124.9 |
C216—N211—Zn5A | 126.3 (16) | C707—C702—H702 | 124.9 |
N211—C212—C213 | 122 (2) | C701—C702—H702 | 124.9 |
N211—C212—H212 | 118.8 | C702—C703—C704 | 93 (4) |
C213—C212—H212 | 118.8 | C702—C703—C708 | 97 (3) |
C214—C213—C212 | 117.4 (19) | C704—C703—C708 | 98 (4) |
C214—C213—H213 | 121.3 | C702—C703—H703 | 121.1 |
C212—C213—H213 | 121.3 | C704—C703—H703 | 121.1 |
C213—C214—C215 | 120 (2) | C708—C703—H703 | 121.1 |
C213—C214—C235 | 121.0 (17) | C701—C704—C703 | 86 (3) |
C215—C214—C235 | 119 (2) | C701—C704—C705 | 88 (3) |
C216—C215—C214 | 117 (2) | C703—C704—C705 | 82 (4) |
C216—C215—H215 | 121.4 | C701—C704—H704 | 128.3 |
C214—C215—H215 | 121.4 | C703—C704—H704 | 128.3 |
N211—C216—C215 | 123 (2) | C705—C704—H704 | 128.3 |
N211—C216—H216 | 118.4 | C706—C705—C708 | 92 (3) |
C215—C216—H216 | 118.4 | C706—C705—C704 | 90 (4) |
C222—N221—C226 | 118.5 (16) | C708—C705—C704 | 96 (4) |
C222—N221—Zn6 | 122.4 (14) | C706—C705—H705 | 123.2 |
C226—N221—Zn6 | 119.1 (13) | C708—C705—H705 | 123.2 |
N221—C222—C223 | 122.4 (19) | C704—C705—H705 | 123.2 |
N221—C222—H222 | 118.8 | C705—C706—C701 | 92 (4) |
C223—C222—H222 | 118.8 | C705—C706—C707 | 91 (3) |
C224—C223—C222 | 119.2 (19) | C701—C706—C707 | 87 (3) |
C224—C223—H223 | 120.4 | C705—C706—H706 | 125.3 |
C222—C223—H223 | 120.4 | C701—C706—H706 | 125.3 |
C223—C224—C225 | 119.9 (17) | C707—C706—H706 | 125.3 |
C223—C224—C233 | 123.8 (16) | C702—C707—C708 | 95 (4) |
C225—C224—C233 | 116.3 (16) | C702—C707—C706 | 90 (4) |
C226—C225—C224 | 115.0 (18) | C708—C707—C706 | 87 (3) |
C226—C225—H225 | 122.5 | C702—C707—H707 | 124.7 |
C224—C225—H225 | 122.5 | C708—C707—H707 | 124.7 |
N221—C226—C225 | 124.5 (18) | C706—C707—H707 | 124.7 |
N221—C226—H226 | 117.8 | C713—C708—C705 | 129 (4) |
C225—C226—H226 | 117.8 | C713—C708—C707 | 128 (5) |
N236—C231—N232 | 124.7 (17) | C705—C708—C707 | 90 (4) |
N236—C231—C204 | 118.0 (15) | C713—C708—C703 | 130 (6) |
N232—C231—C204 | 117.3 (15) | C705—C708—C703 | 83 (4) |
C233—N232—C231 | 115.8 (16) | C707—C708—C703 | 80 (4) |
N232—C233—N234 | 125.6 (17) | O711—C709—O710 | 125 (7) |
N232—C233—C224 | 118.4 (15) | O711—C709—C701 | 124 (7) |
N234—C233—C224 | 116.0 (16) | O710—C709—C701 | 109 (5) |
C233—N234—C235 | 113.9 (16) | C709—O710—C712 | 112 (5) |
N236—C235—N234 | 123.8 (17) | O710—C712—H71A | 109.5 |
N236—C235—C214 | 118.3 (16) | O710—C712—H71B | 109.5 |
N234—C235—C214 | 117.7 (17) | H71A—C712—H71B | 109.5 |
C231—N236—C235 | 115.9 (15) | O710—C712—H71C | 109.5 |
C246—N241—C242 | 115 (2) | H71A—C712—H71C | 109.5 |
C246—N241—Zn6 | 122.7 (14) | H71B—C712—H71C | 109.5 |
C242—N241—Zn6 | 121.8 (18) | O714—C713—O715 | 122 (6) |
C243—C242—N241 | 123 (2) | O714—C713—C708 | 115 (5) |
C243—C242—H242 | 118.4 | O715—C713—C708 | 121 (6) |
N241—C242—H242 | 118.4 | C713—O714—C716 | 116 (6) |
C242—C243—C244 | 119 (2) | O714—C716—H71D | 109.5 |
C242—C243—H243 | 120.3 | O714—C716—H71E | 109.5 |
C244—C243—H243 | 120.3 | H71D—C716—H71E | 109.5 |
C245—C244—C243 | 117 (2) | O714—C716—H71F | 109.5 |
C245—C244—C271 | 123.8 (19) | H71D—C716—H71F | 109.5 |
C243—C244—C271 | 118.8 (16) | H71E—C716—H71F | 109.5 |
C244—C245—C246 | 122 (2) | C95A—C90A—C91A | 109 (3) |
C244—C245—H245 | 119.2 | C95A—C90A—H90A | 109.9 |
C246—C245—H245 | 119.2 | C91A—C90A—H90A | 109.9 |
N241—C246—C245 | 123 (2) | C95A—C90A—H90B | 109.9 |
N241—C246—H246 | 118.6 | C91A—C90A—H90B | 109.9 |
C245—C246—H246 | 118.6 | H90A—C90A—H90B | 108.3 |
C252—N251—C256 | 117.8 (14) | C92A—C91A—C90A | 106 (3) |
C252—N251—Zn1iv | 124.2 (12) | C92A—C91A—H91A | 110.4 |
C256—N251—Zn1iv | 117.5 (11) | C90A—C91A—H91A | 110.4 |
N251—C252—C253 | 124.1 (19) | C92A—C91A—H91B | 110.4 |
N251—C252—H252 | 118.0 | C90A—C91A—H91B | 110.4 |
C253—C252—H252 | 118.0 | H91A—C91A—H91B | 108.6 |
C252—C253—C254 | 118 (2) | C91A—C92A—C93A | 109 (3) |
C252—C253—H253 | 120.8 | C91A—C92A—H92A | 109.8 |
C254—C253—H253 | 120.8 | C93A—C92A—H92A | 109.8 |
C255—C254—C253 | 118.8 (17) | C91A—C92A—H92B | 109.8 |
C255—C254—C273 | 120.0 (17) | C93A—C92A—H92B | 109.8 |
C253—C254—C273 | 121.1 (17) | H92A—C92A—H92B | 108.3 |
C254—C255—C256 | 118.9 (18) | C92A—C93A—C94A | 110 (3) |
C254—C255—H255 | 120.6 | C92A—C93A—H93A | 109.7 |
C256—C255—H255 | 120.6 | C94A—C93A—H93A | 109.7 |
N251—C256—C255 | 121.9 (17) | C92A—C93A—H93B | 109.7 |
N251—C256—H256 | 119.1 | C94A—C93A—H93B | 109.7 |
C255—C256—H256 | 119.1 | H93A—C93A—H93B | 108.2 |
C266—N261—C262 | 118 (2) | C95A—C94A—C93A | 109 (3) |
C266—N261—Zn5Cv | 144 (3) | C95A—C94A—H94A | 110.0 |
C262—N261—Zn5Cv | 98 (2) | C93A—C94A—H94A | 110.0 |
C266—N261—Zn5Bv | 128 (3) | C95A—C94A—H94B | 110.0 |
C262—N261—Zn5Bv | 113 (2) | C93A—C94A—H94B | 110.0 |
C266—N261—Zn5Av | 114 (2) | H94A—C94A—H94B | 108.3 |
C262—N261—Zn5Av | 126 (2) | C94A—C95A—C90A | 109 (3) |
N261—C262—C263 | 125 (3) | C94A—C95A—H95A | 110.0 |
N261—C262—H262 | 117.6 | C90A—C95A—H95A | 110.0 |
C263—C262—H262 | 117.6 | C94A—C95A—H95B | 110.0 |
C264—C263—C262 | 112 (3) | C90A—C95A—H95B | 110.0 |
C264—C263—H263 | 124.1 | H95A—C95A—H95B | 108.3 |
C262—C263—H263 | 124.1 | C91B—C90B—C95B | 108 (2) |
C265—C264—C263 | 121 (2) | C91B—C90B—H90C | 110.1 |
C265—C264—C275 | 125.9 (19) | C95B—C90B—H90C | 110.1 |
C263—C264—C275 | 112 (2) | C91B—C90B—H90D | 110.1 |
C266—C265—C264 | 120 (3) | C95B—C90B—H90D | 110.1 |
C266—C265—H265 | 120.0 | H90C—C90B—H90D | 108.4 |
C264—C265—H265 | 120.0 | C92B—C91B—C90B | 109 (3) |
N261—C266—C265 | 123 (3) | C92B—C91B—H91C | 109.8 |
N261—C266—H266 | 118.3 | C90B—C91B—H91C | 109.8 |
C265—C266—H266 | 118.3 | C92B—C91B—H91D | 109.8 |
N276—C271—N272 | 125.4 (17) | C90B—C91B—H91D | 109.8 |
N276—C271—C244 | 116.7 (15) | H91C—C91B—H91D | 108.3 |
N272—C271—C244 | 118.0 (17) | C91B—C92B—C93B | 110 (3) |
C273—N272—C271 | 114.5 (16) | C91B—C92B—H92C | 109.7 |
N272—C273—N274 | 125.4 (14) | C93B—C92B—H92C | 109.7 |
N272—C273—C254 | 116.7 (15) | C91B—C92B—H92D | 109.7 |
N274—C273—C254 | 117.8 (15) | C93B—C92B—H92D | 109.7 |
C273—N274—C275 | 113.9 (15) | H92C—C92B—H92D | 108.2 |
N276—C275—N274 | 125.3 (16) | C94B—C93B—C92B | 109 (3) |
N276—C275—C264 | 118.6 (15) | C94B—C93B—H93C | 109.9 |
N274—C275—C264 | 116.1 (16) | C92B—C93B—H93C | 109.9 |
C271—N276—C275 | 115.4 (14) | C94B—C93B—H93D | 109.9 |
N261vi—Zn5A—N211 | 93.7 (12) | C92B—C93B—H93D | 109.9 |
N261vi—Zn5A—I51A | 102.6 (10) | H93C—C93B—H93D | 108.3 |
N211—Zn5A—I51A | 99.2 (9) | C93B—C94B—C95B | 109 (3) |
N261vi—Zn5A—I52A | 114.4 (12) | C93B—C94B—H94C | 109.9 |
N211—Zn5A—I52A | 113.4 (10) | C95B—C94B—H94C | 109.9 |
I51A—Zn5A—I52A | 127.6 (9) | C93B—C94B—H94D | 109.9 |
N211—Zn5B—N261vi | 97.6 (12) | C95B—C94B—H94D | 109.9 |
N211—Zn5B—I52B | 107.5 (11) | H94C—C94B—H94D | 108.3 |
N261vi—Zn5B—I52B | 107.4 (12) | C90B—C95B—C94B | 108 (3) |
N211—Zn5B—I51B | 103.9 (11) | C90B—C95B—H95C | 110.2 |
N261vi—Zn5B—I51B | 107.4 (11) | C94B—C95B—H95C | 110.2 |
I52B—Zn5B—I51B | 128.8 (9) | C90B—C95B—H95D | 110.2 |
C309—C301—C304 | 118 (3) | C94B—C95B—H95D | 110.2 |
C309—C301—C302 | 131 (2) | H95C—C95B—H95D | 108.5 |
C304—C301—C302 | 94 (2) | C91E—C90E—C95E | 109 (3) |
C309—C301—C306 | 120 (3) | C91E—C90E—H90G | 109.8 |
C304—C301—C306 | 90 (3) | C95E—C90E—H90G | 109.8 |
C302—C301—C306 | 94 (3) | C91E—C90E—H90H | 109.8 |
C301—C302—C307 | 83 (2) | C95E—C90E—H90H | 109.8 |
C301—C302—C303 | 88 (2) | H90G—C90E—H90H | 108.3 |
C307—C302—C303 | 93 (2) | C92E—C91E—C90E | 110 (3) |
C301—C302—H302 | 126.4 | C92E—C91E—H91G | 109.6 |
C307—C302—H302 | 126.4 | C90E—C91E—H91G | 109.6 |
C303—C302—H302 | 126.4 | C92E—C91E—H91H | 109.6 |
C308—C303—C304 | 86 (2) | C90E—C91E—H91H | 109.6 |
C308—C303—C302 | 87 (2) | H91G—C91E—H91H | 108.2 |
C304—C303—C302 | 89 (3) | C91E—C92E—C93E | 110 (2) |
C308—C303—H303 | 127.0 | C91E—C92E—H92G | 109.7 |
C304—C303—H303 | 127.0 | C93E—C92E—H92G | 109.7 |
C302—C303—H303 | 127.0 | C91E—C92E—H92H | 109.7 |
C305—C304—C301 | 88 (3) | C93E—C92E—H92H | 109.7 |
C305—C304—C303 | 91 (3) | H92G—C92E—H92H | 108.2 |
C301—C304—C303 | 89 (3) | C92E—C93E—C94E | 109 (3) |
C305—C304—H304 | 125.7 | C92E—C93E—H93G | 110.0 |
C301—C304—H304 | 125.7 | C94E—C93E—H93G | 110.0 |
C303—C304—H304 | 125.7 | C92E—C93E—H93H | 110.0 |
C306—C305—C308 | 91 (3) | C94E—C93E—H93H | 110.0 |
C306—C305—C304 | 93 (3) | H93G—C93E—H93H | 108.3 |
C308—C305—C304 | 91 (2) | C95E—C94E—C93E | 109 (3) |
C306—C305—H305 | 124.1 | C95E—C94E—H94G | 109.8 |
C308—C305—H305 | 124.1 | C93E—C94E—H94G | 109.8 |
C304—C305—H305 | 124.1 | C95E—C94E—H94H | 109.8 |
C305—C306—C307 | 95 (3) | C93E—C94E—H94H | 109.8 |
C305—C306—C301 | 89 (3) | H94G—C94E—H94H | 108.3 |
C307—C306—C301 | 86 (2) | C94E—C95E—C90E | 110 (2) |
C305—C306—H306 | 125.3 | C94E—C95E—H95G | 109.7 |
C307—C306—H306 | 125.3 | C90E—C95E—H95G | 109.7 |
C301—C306—H306 | 125.3 | C94E—C95E—H95H | 109.7 |
C306—C307—C302 | 96 (3) | C90E—C95E—H95H | 109.7 |
C306—C307—C308 | 86 (3) | H95G—C95E—H95H | 108.2 |
C302—C307—C308 | 87 (2) | C95D—C90D—C91D | 110 (3) |
C306—C307—H307 | 125.5 | C95D—C90D—H90K | 109.6 |
C302—C307—H307 | 125.5 | C91D—C90D—H90K | 109.6 |
C308—C307—H307 | 125.5 | C95D—C90D—H90L | 109.6 |
C305—C308—C303 | 92 (3) | C91D—C90D—H90L | 109.6 |
C305—C308—C313 | 128 (3) | H90K—C90D—H90L | 108.1 |
C303—C308—C313 | 119 (3) | C90D—C91D—C92D | 110 (2) |
C305—C308—C307 | 88 (3) | C90D—C91D—H91K | 109.7 |
C303—C308—C307 | 92 (2) | C92D—C91D—H91K | 109.7 |
C313—C308—C307 | 127 (3) | C90D—C91D—H91L | 109.7 |
O311—C309—O310 | 121 (5) | C92D—C91D—H91L | 109.7 |
O311—C309—C301 | 127 (3) | H91K—C91D—H91L | 108.2 |
O310—C309—C301 | 112 (3) | C91D—C92D—C93D | 109 (3) |
C309—O310—C312 | 114 (3) | C91D—C92D—H92K | 109.9 |
O310—C312—H31A | 109.5 | C93D—C92D—H92K | 109.9 |
O310—C312—H31B | 109.5 | C91D—C92D—H92L | 109.9 |
H31A—C312—H31B | 109.5 | C93D—C92D—H92L | 109.9 |
O310—C312—H31C | 109.5 | H92K—C92D—H92L | 108.3 |
H31A—C312—H31C | 109.5 | C92D—C93D—C94D | 109 (3) |
H31B—C312—H31C | 109.5 | C92D—C93D—H93K | 109.9 |
O315—C313—O314 | 128 (5) | C94D—C93D—H93K | 109.9 |
O315—C313—C308 | 118 (4) | C92D—C93D—H93L | 109.9 |
O314—C313—C308 | 113 (3) | C94D—C93D—H93L | 109.9 |
C313—O314—C316 | 110 (3) | H93K—C93D—H93L | 108.3 |
O314—C316—H31D | 109.5 | C95D—C94D—C93D | 110 (2) |
O314—C316—H31E | 109.5 | C95D—C94D—H94K | 109.8 |
H31D—C316—H31E | 109.5 | C93D—C94D—H94K | 109.8 |
O314—C316—H31F | 109.5 | C95D—C94D—H94L | 109.8 |
H31D—C316—H31F | 109.5 | C93D—C94D—H94L | 109.8 |
H31E—C316—H31F | 109.5 | H94K—C94D—H94L | 108.2 |
C409—C401—C404 | 122 (5) | C90D—C95D—C94D | 110 (3) |
C409—C401—C402 | 125 (4) | C90D—C95D—H95K | 109.8 |
C404—C401—C402 | 90 (3) | C94D—C95D—H95K | 109.8 |
C409—C401—C406 | 128 (4) | C90D—C95D—H95L | 109.8 |
C404—C401—C406 | 90 (4) | C94D—C95D—H95L | 109.8 |
C402—C401—C406 | 90 (4) | H95K—C95D—H95L | 108.2 |
C403—C402—C407 | 87 (3) | N211—Zn5C—N261vi | 99.6 (15) |
C403—C402—C401 | 90 (3) | N211—Zn5C—I52C | 100.2 (15) |
C407—C402—C401 | 92 (4) | N261vi—Zn5C—I52C | 101.3 (16) |
C403—C402—H402 | 125.2 | N211—Zn5C—I51C | 111.0 (15) |
C407—C402—H402 | 125.3 | N261vi—Zn5C—I51C | 114.4 (16) |
C401—C402—H402 | 125.3 | I52C—Zn5C—I51C | 126.3 (13) |
C402—C403—C404 | 93 (4) | ||
C106—N101—C102—C103 | 4 (3) | C402—C401—C404—C405 | 89 (4) |
Zn1—N101—C102—C103 | −178.2 (19) | C406—C401—C404—C405 | −1 (4) |
N101—C102—C103—C104 | −7 (4) | C402—C403—C404—C401 | −7 (4) |
C102—C103—C104—C105 | 6 (3) | C408—C403—C404—C401 | 90 (4) |
C102—C103—C104—C131 | −178 (2) | C402—C403—C404—C405 | −95 (3) |
C103—C104—C105—C106 | −2 (3) | C408—C403—C404—C405 | 2 (4) |
C131—C104—C105—C106 | −177.8 (18) | C401—C404—C405—C406 | 2 (4) |
C102—N101—C106—C105 | 1 (3) | C403—C404—C405—C406 | 88 (4) |
Zn1—N101—C106—C105 | −177.1 (17) | C401—C404—C405—C408 | −89 (4) |
C104—C105—C106—N101 | −2 (3) | C403—C404—C405—C408 | −2 (4) |
C116—N111—C112—C113 | −2 (3) | C408—C405—C406—C401 | 95 (4) |
Zn2—N111—C112—C113 | 173.8 (15) | C404—C405—C406—C401 | −1 (4) |
N111—C112—C113—C114 | 3 (3) | C408—C405—C406—C407 | 8 (4) |
C112—C113—C114—C115 | −1 (3) | C404—C405—C406—C407 | −88 (4) |
C112—C113—C114—C133 | −179.3 (18) | C409—C401—C406—C405 | 135 (5) |
C113—C114—C115—C116 | 0 (3) | C404—C401—C406—C405 | 2 (4) |
C133—C114—C115—C116 | 178 (2) | C402—C401—C406—C405 | −88 (3) |
C112—N111—C116—C115 | 1 (4) | C409—C401—C406—C407 | −134 (5) |
Zn2—N111—C116—C115 | −175.4 (19) | C404—C401—C406—C407 | 93 (3) |
C114—C115—C116—N111 | 0 (4) | C402—C401—C406—C407 | 4 (3) |
C126—N121—C122—C123 | 0 (5) | C403—C402—C407—C408 | −1 (4) |
Zn3—N121—C122—C123 | −172 (3) | C401—C402—C407—C408 | 90 (4) |
N121—C122—C123—C124 | 2 (5) | C403—C402—C407—C406 | −87 (3) |
C122—C123—C124—C125 | −2 (4) | C401—C402—C407—C406 | 4 (3) |
C122—C123—C124—C135 | −180 (3) | C405—C406—C407—C402 | 87 (4) |
C123—C124—C125—C126 | 1 (4) | C401—C406—C407—C402 | −4 (3) |
C135—C124—C125—C126 | 179 (2) | C405—C406—C407—C408 | −8 (4) |
C122—N121—C126—C125 | −1 (4) | C401—C406—C407—C408 | −99 (3) |
Zn3—N121—C126—C125 | 170.1 (19) | C406—C405—C408—C413 | 133 (6) |
C124—C125—C126—N121 | 1 (4) | C404—C405—C408—C413 | −137 (6) |
C103—C104—C131—N132 | 171 (2) | C406—C405—C408—C407 | −9 (4) |
C105—C104—C131—N132 | −13 (3) | C404—C405—C408—C407 | 82 (4) |
C103—C104—C131—N136 | −10 (3) | C406—C405—C408—C403 | −88 (4) |
C105—C104—C131—N136 | 165.9 (17) | C404—C405—C408—C403 | 2 (4) |
N136—C131—N132—C133 | 4 (3) | C402—C407—C408—C413 | 138 (7) |
C104—C131—N132—C133 | −177.3 (17) | C406—C407—C408—C413 | −132 (7) |
C131—N132—C133—N134 | −5 (3) | C402—C407—C408—C405 | −83 (4) |
C131—N132—C133—C114 | 171.6 (16) | C406—C407—C408—C405 | 8 (4) |
C115—C114—C133—N132 | −167.7 (18) | C402—C407—C408—C403 | 1 (4) |
C113—C114—C133—N132 | 10 (3) | C406—C407—C408—C403 | 91 (4) |
C115—C114—C133—N134 | 9 (3) | C402—C403—C408—C413 | −134 (5) |
C113—C114—C133—N134 | −173.2 (17) | C404—C403—C408—C413 | 132 (5) |
N132—C133—N134—C135 | 0 (3) | C402—C403—C408—C405 | 91 (4) |
C114—C133—N134—C135 | −176.8 (16) | C404—C403—C408—C405 | −2 (4) |
C133—N134—C135—N136 | 8 (3) | C402—C403—C408—C407 | −1 (4) |
C133—N134—C135—C124 | −168.5 (16) | C404—C403—C408—C407 | −94 (4) |
C125—C124—C135—N134 | −8 (3) | C404—C401—C409—O411 | −134 (7) |
C123—C124—C135—N134 | 170 (2) | C402—C401—C409—O411 | −18 (9) |
C125—C124—C135—N136 | 175 (2) | C406—C401—C409—O411 | 106 (8) |
C123—C124—C135—N136 | −7 (3) | C404—C401—C409—O410 | 57 (7) |
N134—C135—N136—C131 | −9 (3) | C402—C401—C409—O410 | 173 (5) |
C124—C135—N136—C131 | 167.6 (16) | C406—C401—C409—O410 | −63 (7) |
N132—C131—N136—C135 | 3 (3) | O411—C409—O410—C412 | −2 (11) |
C104—C131—N136—C135 | −176.5 (17) | C401—C409—O410—C412 | 167 (6) |
C146—N141—C142—C143 | −4 (3) | C405—C408—C413—O414 | 69 (10) |
Zn2—N141—C142—C143 | 178.8 (13) | C407—C408—C413—O414 | −164 (6) |
N141—C142—C143—C144 | 0 (3) | C403—C408—C413—O414 | −49 (9) |
C142—C143—C144—C145 | 2 (3) | C405—C408—C413—O415 | −93 (8) |
C142—C143—C144—C171 | 177.0 (16) | C407—C408—C413—O415 | 34 (11) |
C143—C144—C145—C146 | 1 (3) | C403—C408—C413—O415 | 149 (7) |
C171—C144—C145—C146 | −175 (2) | O415—C413—O414—C416 | −18 (12) |
C142—N141—C146—C145 | 6 (4) | C408—C413—O414—C416 | −179 (6) |
Zn2—N141—C146—C145 | −176 (2) | C509—C501—C502—C507 | 136 (4) |
C144—C145—C146—N141 | −5 (4) | C504—C501—C502—C507 | −94 (3) |
C156—N151—C152—C153 | 5 (3) | C506—C501—C502—C507 | −4 (3) |
Zn4—N151—C152—C153 | −166.6 (14) | C509—C501—C502—C503 | −129 (4) |
N151—C152—C153—C154 | −3 (3) | C504—C501—C502—C503 | 0 (3) |
C152—C153—C154—C155 | 1 (3) | C506—C501—C502—C503 | 90 (3) |
C152—C153—C154—C173 | 178.9 (17) | C501—C502—C503—C508 | −87 (3) |
C153—C154—C155—C156 | −1 (3) | C507—C502—C503—C508 | −3 (3) |
C173—C154—C155—C156 | −179 (2) | C501—C502—C503—C504 | 0 (2) |
C152—N151—C156—C155 | −4 (4) | C507—C502—C503—C504 | 83 (3) |
Zn4—N151—C156—C155 | 168 (2) | C509—C501—C504—C505 | −136 (3) |
C154—C155—C156—N151 | 2 (4) | C506—C501—C504—C505 | −4 (3) |
C166—N161—C162—C163 | 2 (4) | C502—C501—C504—C505 | 90 (3) |
Zn3iii—N161—C162—C163 | −176.5 (18) | C509—C501—C504—C503 | 134 (3) |
N161—C162—C163—C164 | −3 (4) | C506—C501—C504—C503 | −94 (3) |
C162—C163—C164—C165 | 3 (3) | C502—C501—C504—C503 | 0 (3) |
C162—C163—C164—C175 | 176 (2) | C508—C503—C504—C505 | −2 (3) |
C163—C164—C165—C166 | −3 (3) | C502—C503—C504—C505 | −88 (3) |
C175—C164—C165—C166 | −176.0 (19) | C508—C503—C504—C501 | 87 (3) |
C162—N161—C166—C165 | −2 (3) | C502—C503—C504—C501 | 0 (3) |
Zn3iii—N161—C166—C165 | 176.8 (17) | C501—C504—C505—C506 | 4 (3) |
C164—C165—C166—N161 | 2 (3) | C503—C504—C505—C506 | 93 (3) |
C143—C144—C171—N172 | −27 (2) | C501—C504—C505—C508 | −87 (3) |
C145—C144—C171—N172 | 148.9 (18) | C503—C504—C505—C508 | 2 (3) |
C143—C144—C171—N176 | 156.9 (16) | C504—C505—C506—C507 | −90 (3) |
C145—C144—C171—N176 | −28 (2) | C508—C505—C506—C507 | 1 (3) |
N176—C171—N172—C173 | 2 (2) | C504—C505—C506—C501 | −4 (3) |
C144—C171—N172—C173 | −173.9 (15) | C508—C505—C506—C501 | 88 (3) |
C171—N172—C173—N174 | −2 (3) | C509—C501—C506—C505 | 130 (4) |
C171—N172—C173—C154 | 176.4 (15) | C504—C501—C506—C505 | 4 (3) |
C153—C154—C173—N174 | 179.7 (16) | C502—C501—C506—C505 | −90 (3) |
C155—C154—C173—N174 | −3 (2) | C509—C501—C506—C507 | −136 (4) |
C153—C154—C173—N172 | 1 (3) | C504—C501—C506—C507 | 99 (3) |
C155—C154—C173—N172 | 178.9 (17) | C502—C501—C506—C507 | 4 (3) |
N172—C173—N174—C175 | 2 (3) | C505—C506—C507—C502 | 84 (3) |
C154—C173—N174—C175 | −176.4 (16) | C501—C506—C507—C502 | −4 (3) |
C173—N174—C175—N176 | −2 (3) | C505—C506—C507—C508 | −1 (3) |
C173—N174—C175—C164 | 174.2 (15) | C501—C506—C507—C508 | −89 (3) |
C165—C164—C175—N176 | −163.6 (19) | C501—C502—C507—C506 | 4 (3) |
C163—C164—C175—N176 | 23 (3) | C503—C502—C507—C506 | −83 (3) |
C165—C164—C175—N174 | 20 (3) | C501—C502—C507—C508 | 90 (3) |
C163—C164—C175—N174 | −153.1 (19) | C503—C502—C507—C508 | 3 (3) |
N174—C175—N176—C171 | 2 (3) | C506—C505—C508—C503 | −95 (3) |
C164—C175—N176—C171 | −173.9 (15) | C504—C505—C508—C503 | −2 (3) |
N172—C171—N176—C175 | −2 (2) | C506—C505—C508—C513 | 139 (3) |
C144—C171—N176—C175 | 173.8 (15) | C504—C505—C508—C513 | −128 (4) |
C206—N201—C202—C203 | −1 (4) | C506—C505—C508—C507 | −1 (3) |
Zn4—N201—C202—C203 | 169.4 (19) | C504—C505—C508—C507 | 92 (3) |
N201—C202—C203—C204 | 5 (4) | C502—C503—C508—C505 | 92 (3) |
C202—C203—C204—C205 | −7 (4) | C504—C503—C508—C505 | 2 (3) |
C202—C203—C204—C231 | 180 (2) | C502—C503—C508—C513 | −134 (4) |
C203—C204—C205—C206 | 6 (4) | C504—C503—C508—C513 | 136 (4) |
C231—C204—C205—C206 | 180 (3) | C502—C503—C508—C507 | 3 (3) |
C202—N201—C206—C205 | 0 (5) | C504—C503—C508—C507 | −87 (3) |
Zn4—N201—C206—C205 | −171 (3) | C506—C507—C508—C505 | 1 (3) |
C204—C205—C206—N201 | −3 (6) | C502—C507—C508—C505 | −95 (3) |
C216—N211—C212—C213 | −1 (5) | C506—C507—C508—C503 | 93 (3) |
Zn5C—N211—C212—C213 | −169 (2) | C502—C507—C508—C503 | −3 (3) |
Zn5B—N211—C212—C213 | 173 (2) | C506—C507—C508—C513 | −139 (4) |
Zn5A—N211—C212—C213 | 162 (2) | C502—C507—C508—C513 | 125 (4) |
N211—C212—C213—C214 | −2 (4) | C504—C501—C509—O511 | 72 (9) |
C212—C213—C214—C215 | 2 (4) | C506—C501—C509—O511 | −40 (10) |
C212—C213—C214—C235 | −176 (2) | C502—C501—C509—O511 | −168 (8) |
C213—C214—C215—C216 | 0 (4) | C504—C501—C509—O510 | −96 (6) |
C235—C214—C215—C216 | 178 (2) | C506—C501—C509—O510 | 151 (6) |
C212—N211—C216—C215 | 3 (5) | C502—C501—C509—O510 | 23 (7) |
Zn5C—N211—C216—C215 | 173 (3) | O511—C509—O510—C512 | 17 (13) |
Zn5B—N211—C216—C215 | −171 (2) | C501—C509—O510—C512 | −174 (6) |
Zn5A—N211—C216—C215 | −157 (2) | C505—C508—C513—O515 | 77 (7) |
C214—C215—C216—N211 | −2 (5) | C503—C508—C513—O515 | −39 (7) |
C226—N221—C222—C223 | −3 (3) | C507—C508—C513—O515 | −158 (6) |
Zn6—N221—C222—C223 | 178.1 (15) | C505—C508—C513—O514 | −138 (5) |
N221—C222—C223—C224 | −3 (3) | C503—C508—C513—O514 | 107 (5) |
C222—C223—C224—C225 | 6 (3) | C507—C508—C513—O514 | −13 (6) |
C222—C223—C224—C233 | −172.1 (17) | O515—C513—O514—C516 | −45 (9) |
C223—C224—C225—C226 | −4 (3) | C508—C513—O514—C516 | 174 (6) |
C233—C224—C225—C226 | 174.5 (17) | C609—C601—C602—C607 | 135 (4) |
C222—N221—C226—C225 | 5 (3) | C604—C601—C602—C607 | −95 (3) |
Zn6—N221—C226—C225 | −175.7 (17) | C606—C601—C602—C607 | −5 (3) |
C224—C225—C226—N221 | −2 (3) | C609—C601—C602—C603 | −130 (4) |
C203—C204—C231—N236 | 4 (3) | C604—C601—C602—C603 | 0 (3) |
C205—C204—C231—N236 | −169 (2) | C606—C601—C602—C603 | 89 (3) |
C203—C204—C231—N232 | −177 (2) | C601—C602—C603—C608 | −87 (3) |
C205—C204—C231—N232 | 10 (3) | C607—C602—C603—C608 | −4 (3) |
N236—C231—N232—C233 | −5 (3) | C601—C602—C603—C604 | 0 (3) |
C204—C231—N232—C233 | 175.6 (16) | C607—C602—C603—C604 | 83 (3) |
C231—N232—C233—N234 | 7 (3) | C609—C601—C604—C605 | −135 (3) |
C231—N232—C233—C224 | −172.3 (16) | C606—C601—C604—C605 | −5 (3) |
C223—C224—C233—N232 | 174.9 (19) | C602—C601—C604—C605 | 90 (3) |
C225—C224—C233—N232 | −4 (2) | C609—C601—C604—C603 | 135 (3) |
C223—C224—C233—N234 | −5 (3) | C606—C601—C604—C603 | −94 (3) |
C225—C224—C233—N234 | 176.5 (16) | C602—C601—C604—C603 | 0 (3) |
N232—C233—N234—C235 | −5 (2) | C608—C603—C604—C601 | 86 (3) |
C224—C233—N234—C235 | 174.7 (15) | C602—C603—C604—C601 | 0 (3) |
C233—N234—C235—N236 | 0 (3) | C608—C603—C604—C605 | −3 (3) |
C233—N234—C235—C214 | 174.9 (17) | C602—C603—C604—C605 | −89 (3) |
C213—C214—C235—N236 | −167 (2) | C601—C604—C605—C606 | 5 (3) |
C215—C214—C235—N236 | 15 (3) | C603—C604—C605—C606 | 94 (3) |
C213—C214—C235—N234 | 18 (3) | C601—C604—C605—C608 | −87 (3) |
C215—C214—C235—N234 | −160 (2) | C603—C604—C605—C608 | 3 (3) |
N232—C231—N236—C235 | 1 (3) | C608—C605—C606—C607 | 2 (3) |
C204—C231—N236—C235 | −179.8 (16) | C604—C605—C606—C607 | −90 (3) |
N234—C235—N236—C231 | 2 (3) | C608—C605—C606—C601 | 88 (3) |
C214—C235—N236—C231 | −173.1 (18) | C604—C605—C606—C601 | −5 (3) |
C246—N241—C242—C243 | 5 (5) | C609—C601—C606—C605 | 131 (4) |
Zn6—N241—C242—C243 | −176 (3) | C604—C601—C606—C605 | 5 (3) |
N241—C242—C243—C244 | −6 (5) | C602—C601—C606—C605 | −89 (3) |
C242—C243—C244—C245 | 5 (4) | C609—C601—C606—C607 | −135 (3) |
C242—C243—C244—C271 | −179 (3) | C604—C601—C606—C607 | 99 (3) |
C243—C244—C245—C246 | −3 (3) | C602—C601—C606—C607 | 5 (3) |
C271—C244—C245—C246 | −179 (2) | C605—C606—C607—C602 | 84 (3) |
C242—N241—C246—C245 | −3 (4) | C601—C606—C607—C602 | −5 (3) |
Zn6—N241—C246—C245 | 177.6 (18) | C605—C606—C607—C608 | −2 (3) |
C244—C245—C246—N241 | 2 (4) | C601—C606—C607—C608 | −90 (2) |
C256—N251—C252—C253 | −2 (2) | C601—C602—C607—C606 | 5 (3) |
Zn1iv—N251—C252—C253 | 168.6 (13) | C603—C602—C607—C606 | −82 (3) |
N251—C252—C253—C254 | 0 (3) | C601—C602—C607—C608 | 91 (3) |
C252—C253—C254—C255 | 3 (2) | C603—C602—C607—C608 | 4 (3) |
C252—C253—C254—C273 | −179.7 (15) | C606—C605—C608—C603 | −95 (3) |
C253—C254—C255—C256 | −4 (2) | C604—C605—C608—C603 | −3 (3) |
C273—C254—C255—C256 | 179.1 (14) | C606—C605—C608—C613 | 137 (4) |
C252—N251—C256—C255 | 2 (2) | C604—C605—C608—C613 | −130 (4) |
Zn1iv—N251—C256—C255 | −169.8 (13) | C606—C605—C608—C607 | −2 (3) |
C254—C255—C256—N251 | 1 (2) | C604—C605—C608—C607 | 91 (3) |
C266—N261—C262—C263 | −3 (6) | C602—C603—C608—C605 | 92 (3) |
Zn5Cv—N261—C262—C263 | 177 (4) | C604—C603—C608—C605 | 3 (3) |
Zn5Bv—N261—C262—C263 | −179 (4) | C602—C603—C608—C613 | −133 (3) |
Zn5Av—N261—C262—C263 | −172 (3) | C604—C603—C608—C613 | 138 (3) |
N261—C262—C263—C264 | 1 (6) | C602—C603—C608—C607 | 4 (3) |
C262—C263—C264—C265 | 1 (5) | C604—C603—C608—C607 | −85 (3) |
C262—C263—C264—C275 | 175 (3) | C606—C607—C608—C605 | 2 (3) |
C263—C264—C265—C266 | −1 (4) | C602—C607—C608—C605 | −95 (3) |
C275—C264—C265—C266 | −173.8 (19) | C606—C607—C608—C603 | 93 (3) |
C262—N261—C266—C265 | 3 (4) | C602—C607—C608—C603 | −4 (3) |
Zn5Cv—N261—C266—C265 | −176 (2) | C606—C607—C608—C613 | −138 (4) |
Zn5Bv—N261—C266—C265 | 179.0 (18) | C602—C607—C608—C613 | 126 (4) |
Zn5Av—N261—C266—C265 | 173.9 (19) | C604—C601—C609—O611 | −106 (6) |
C264—C265—C266—N261 | −1 (4) | C606—C601—C609—O611 | 141 (6) |
C245—C244—C271—N276 | 1 (3) | C602—C601—C609—O611 | 13 (8) |
C243—C244—C271—N276 | −174 (2) | C604—C601—C609—O610 | 55 (7) |
C245—C244—C271—N272 | 179.5 (18) | C606—C601—C609—O610 | −57 (7) |
C243—C244—C271—N272 | 4 (3) | C602—C601—C609—O610 | 174 (6) |
N276—C271—N272—C273 | 0 (2) | O611—C609—O610—C612 | −1 (11) |
C244—C271—N272—C273 | −178.4 (13) | C601—C609—O610—C612 | −165 (7) |
C271—N272—C273—N274 | −2 (2) | C605—C608—C613—O615 | −1 (7) |
C271—N272—C273—C254 | 177.8 (12) | C603—C608—C613—O615 | −118 (5) |
C255—C254—C273—N272 | 3 (2) | C607—C608—C613—O615 | 123 (6) |
C253—C254—C273—N272 | −173.7 (14) | C605—C608—C613—O614 | 180 (5) |
C255—C254—C273—N274 | −176.9 (14) | C603—C608—C613—O614 | 64 (6) |
C253—C254—C273—N274 | 6 (2) | C607—C608—C613—O614 | −56 (6) |
N272—C273—N274—C275 | 4 (2) | O615—C613—O614—C616 | −11 (9) |
C254—C273—N274—C275 | −175.8 (12) | C608—C613—O614—C616 | 168 (5) |
C273—N274—C275—N276 | −4 (2) | C709—C701—C702—C703 | −134 (5) |
C273—N274—C275—C264 | 177.0 (14) | C704—C701—C702—C703 | −6 (4) |
C265—C264—C275—N276 | −161.7 (18) | C706—C701—C702—C703 | 85 (3) |
C263—C264—C275—N276 | 25 (3) | C709—C701—C702—C707 | 138 (5) |
C265—C264—C275—N274 | 17 (3) | C704—C701—C702—C707 | −94 (4) |
C263—C264—C275—N274 | −156 (2) | C706—C701—C702—C707 | −3 (3) |
N272—C271—N276—C275 | 0 (2) | C707—C702—C703—C704 | 98 (4) |
C244—C271—N276—C275 | 178.1 (13) | C701—C702—C703—C704 | 6 (4) |
N274—C275—N276—C271 | 2 (2) | C707—C702—C703—C708 | 0 (4) |
C264—C275—N276—C271 | −178.8 (14) | C701—C702—C703—C708 | −92 (4) |
C309—C301—C302—C307 | −133 (3) | C709—C701—C704—C703 | 137 (5) |
C304—C301—C302—C307 | 94 (3) | C702—C701—C704—C703 | 5 (4) |
C306—C301—C302—C307 | 4 (3) | C706—C701—C704—C703 | −84 (4) |
C309—C301—C302—C303 | 133 (3) | C709—C701—C704—C705 | −141 (5) |
C304—C301—C302—C303 | 1 (2) | C702—C701—C704—C705 | 88 (4) |
C306—C301—C302—C303 | −89 (2) | C706—C701—C704—C705 | −2 (3) |
C301—C302—C303—C308 | 85 (2) | C702—C703—C704—C701 | −6 (4) |
C307—C302—C303—C308 | 2 (3) | C708—C703—C704—C701 | 91 (4) |
C301—C302—C303—C304 | −1 (2) | C702—C703—C704—C705 | −94 (3) |
C307—C302—C303—C304 | −84 (3) | C708—C703—C704—C705 | 3 (4) |
C309—C301—C304—C305 | 128 (3) | C701—C704—C705—C706 | 2 (4) |
C302—C301—C304—C305 | −92 (3) | C703—C704—C705—C706 | 89 (3) |
C306—C301—C304—C305 | 3 (3) | C701—C704—C705—C708 | −90 (4) |
C309—C301—C304—C303 | −142 (2) | C703—C704—C705—C708 | −3 (4) |
C302—C301—C304—C303 | −1 (2) | C708—C705—C706—C701 | 94 (4) |
C306—C301—C304—C303 | 94 (3) | C704—C705—C706—C701 | −2 (4) |
C308—C303—C304—C305 | 1 (3) | C708—C705—C706—C707 | 7 (4) |
C302—C303—C304—C305 | 89 (3) | C704—C705—C706—C707 | −89 (4) |
C308—C303—C304—C301 | −87 (2) | C709—C701—C706—C705 | 135 (5) |
C302—C303—C304—C301 | 1 (2) | C704—C701—C706—C705 | 2 (4) |
C301—C304—C305—C306 | −3 (3) | C702—C701—C706—C705 | −88 (3) |
C303—C304—C305—C306 | −92 (3) | C709—C701—C706—C707 | −135 (5) |
C301—C304—C305—C308 | 88 (3) | C704—C701—C706—C707 | 93 (3) |
C303—C304—C305—C308 | −1 (3) | C702—C701—C706—C707 | 3 (3) |
C308—C305—C306—C307 | −2 (3) | C703—C702—C707—C708 | 0 (4) |
C304—C305—C306—C307 | 89 (3) | C701—C702—C707—C708 | 90 (4) |
C308—C305—C306—C301 | −88 (3) | C703—C702—C707—C706 | −87 (3) |
C304—C305—C306—C301 | 3 (3) | C701—C702—C707—C706 | 3 (3) |
C309—C301—C306—C305 | −126 (3) | C705—C706—C707—C702 | 88 (4) |
C304—C301—C306—C305 | −3 (3) | C701—C706—C707—C702 | −3 (3) |
C302—C301—C306—C305 | 91 (3) | C705—C706—C707—C708 | −7 (4) |
C309—C301—C306—C307 | 139 (3) | C701—C706—C707—C708 | −98 (3) |
C304—C301—C306—C307 | −98 (3) | C706—C705—C708—C713 | 135 (7) |
C302—C301—C306—C307 | −4 (3) | C704—C705—C708—C713 | −134 (7) |
C305—C306—C307—C302 | −84 (3) | C706—C705—C708—C707 | −7 (4) |
C301—C306—C307—C302 | 4 (3) | C704—C705—C708—C707 | 83 (4) |
C305—C306—C307—C308 | 2 (3) | C706—C705—C708—C703 | −87 (4) |
C301—C306—C307—C308 | 91 (2) | C704—C705—C708—C703 | 3 (4) |
C301—C302—C307—C306 | −4 (3) | C702—C707—C708—C713 | 134 (6) |
C303—C302—C307—C306 | 83 (3) | C706—C707—C708—C713 | −136 (6) |
C301—C302—C307—C308 | −90 (2) | C702—C707—C708—C705 | −83 (4) |
C303—C302—C307—C308 | −2 (3) | C706—C707—C708—C705 | 7 (4) |
C306—C305—C308—C303 | 95 (3) | C702—C707—C708—C703 | 0 (4) |
C304—C305—C308—C303 | 1 (3) | C706—C707—C708—C703 | 90 (4) |
C306—C305—C308—C313 | −135 (3) | C702—C703—C708—C713 | −132 (5) |
C304—C305—C308—C313 | 131 (3) | C704—C703—C708—C713 | 134 (5) |
C306—C305—C308—C307 | 2 (3) | C702—C703—C708—C705 | 91 (4) |
C304—C305—C308—C307 | −91 (3) | C704—C703—C708—C705 | −3 (4) |
C304—C303—C308—C305 | −1 (3) | C702—C703—C708—C707 | 0 (4) |
C302—C303—C308—C305 | −91 (3) | C704—C703—C708—C707 | −94 (4) |
C304—C303—C308—C313 | −138 (3) | C704—C701—C709—O711 | −143 (8) |
C302—C303—C308—C313 | 133 (3) | C702—C701—C709—O711 | −28 (11) |
C304—C303—C308—C307 | 87 (3) | C706—C701—C709—O711 | 96 (9) |
C302—C303—C308—C307 | −2 (3) | C704—C701—C709—O710 | 50 (7) |
C306—C307—C308—C305 | −2 (3) | C702—C701—C709—O710 | 165 (5) |
C302—C307—C308—C305 | 94 (3) | C706—C701—C709—O710 | −71 (7) |
C306—C307—C308—C303 | −94 (3) | O711—C709—O710—C712 | 6 (13) |
C302—C307—C308—C303 | 2 (3) | C701—C709—O710—C712 | 173 (6) |
C306—C307—C308—C313 | 136 (3) | C705—C708—C713—O714 | 150 (6) |
C302—C307—C308—C313 | −127 (3) | C707—C708—C713—O714 | −81 (9) |
C304—C301—C309—O311 | −37 (5) | C703—C708—C713—O714 | 31 (9) |
C302—C301—C309—O311 | −161 (4) | C705—C708—C713—O715 | −46 (10) |
C306—C301—C309—O311 | 71 (5) | C707—C708—C713—O715 | 84 (7) |
C304—C301—C309—O310 | 147 (3) | C703—C708—C713—O715 | −165 (7) |
C302—C301—C309—O310 | 23 (5) | O715—C713—O714—C716 | 6 (11) |
C306—C301—C309—O310 | −105 (3) | C708—C713—O714—C716 | 170 (7) |
O311—C309—O310—C312 | 2 (5) | C95A—C90A—C91A—C92A | −64 (5) |
C301—C309—O310—C312 | 178 (2) | C90A—C91A—C92A—C93A | 63 (5) |
C305—C308—C313—O315 | 33 (5) | C91A—C92A—C93A—C94A | −61 (6) |
C303—C308—C313—O315 | 152 (3) | C92A—C93A—C94A—C95A | 59 (6) |
C307—C308—C313—O315 | −90 (5) | C93A—C94A—C95A—C90A | −60 (6) |
C305—C308—C313—O314 | −147 (4) | C91A—C90A—C95A—C94A | 64 (5) |
C303—C308—C313—O314 | −28 (5) | C95B—C90B—C91B—C92B | −62 (4) |
C307—C308—C313—O314 | 90 (4) | C90B—C91B—C92B—C93B | 60 (5) |
O315—C313—O314—C316 | −2 (7) | C91B—C92B—C93B—C94B | −59 (5) |
C308—C313—O314—C316 | 178 (3) | C92B—C93B—C94B—C95B | 62 (5) |
C409—C401—C402—C403 | −138 (5) | C91B—C90B—C95B—C94B | 63 (4) |
C404—C401—C402—C403 | −7 (4) | C93B—C94B—C95B—C90B | −64 (5) |
C406—C401—C402—C403 | 84 (3) | C95E—C90E—C91E—C92E | 67 (7) |
C409—C401—C402—C407 | 135 (5) | C90E—C91E—C92E—C93E | −46 (11) |
C404—C401—C402—C407 | −94 (4) | C91E—C92E—C93E—C94E | −19 (12) |
C406—C401—C402—C407 | −4 (3) | C92E—C93E—C94E—C95E | 69 (7) |
C407—C402—C403—C404 | 99 (4) | C93E—C94E—C95E—C90E | −48 (11) |
C401—C402—C403—C404 | 7 (4) | C91E—C90E—C95E—C94E | −17 (13) |
C407—C402—C403—C408 | 1 (4) | C95D—C90D—C91D—C92D | 47 (10) |
C401—C402—C403—C408 | −91 (4) | C90D—C91D—C92D—C93D | 17 (11) |
C409—C401—C404—C403 | 139 (5) | C91D—C92D—C93D—C94D | −68 (6) |
C402—C401—C404—C403 | 6 (4) | C92D—C93D—C94D—C95D | 49 (10) |
C406—C401—C404—C403 | −84 (4) | C91D—C90D—C95D—C94D | −66 (7) |
C409—C401—C404—C405 | −138 (5) | C93D—C94D—C95D—C90D | 15 (12) |
Symmetry codes: (i) x, y+1, z+1; (ii) x, y+1, z; (iii) x, y−1, z; (iv) x, y−1, z−1; (v) x+1, y+1, z; (vi) x−1, y−1, z. |
D—H···A | D—H | H···A | D···A | D—H···A |
C106—H106···I31Bvii | 0.95 | 3.04 | 3.63 (3) | 122 |
C112—H112···I22A | 0.95 | 3.14 | 3.760 (19) | 125 |
C113—H113···I32Avii | 0.95 | 3.23 | 3.961 (18) | 136 |
C113—H113···I32Bvii | 0.95 | 3.17 | 3.83 (2) | 128 |
C116—H116···I42viii | 0.95 | 3.06 | 3.771 (18) | 133 |
C122—H122···I31A | 0.95 | 2.96 | 3.68 (2) | 134 |
C122—H122···I31B | 0.95 | 2.98 | 3.62 (3) | 126 |
C142—H142···I21A | 0.95 | 3.26 | 3.872 (18) | 124 |
C142—H142···I21B | 0.95 | 3.20 | 3.81 (2) | 124 |
C153—H153···O515 | 0.95 | 2.49 | 3.39 (8) | 158 |
C156—H156···I42 | 0.95 | 3.03 | 3.72 (2) | 130 |
C162—H162···I31Aiii | 0.95 | 3.31 | 3.81 (2) | 115 |
C166—H166···I32Aiii | 0.95 | 3.08 | 3.720 (17) | 126 |
C166—H166···I32Biii | 0.95 | 3.12 | 3.82 (2) | 133 |
C202—H202···I61ix | 0.95 | 3.24 | 3.83 (2) | 122 |
C212—H212···I11Ax | 0.95 | 3.18 | 3.99 (3) | 145 |
C212—H212···I11Bx | 0.95 | 2.93 | 3.74 (3) | 145 |
C215—H215···I62ix | 0.95 | 3.12 | 3.85 (3) | 135 |
C216—H216···I51A | 0.95 | 3.20 | 3.78 (2) | 121 |
C216—H216···I51B | 0.95 | 3.07 | 3.69 (2) | 124 |
C216—H216···I51C | 0.95 | 3.26 | 3.84 (3) | 121 |
C222—H222···I62 | 0.95 | 3.29 | 3.860 (18) | 121 |
C223—H223···O611xi | 0.95 | 2.53 | 3.23 (6) | 130 |
C223—H223···O615 | 0.95 | 2.20 | 3.07 (4) | 152 |
C226—H226···I61 | 0.95 | 3.05 | 3.696 (18) | 126 |
C242—H242···I62 | 0.95 | 3.13 | 3.73 (3) | 122 |
C246—H246···O511 | 0.95 | 2.61 | 3.33 (4) | 133 |
C252—H252···I12Aiv | 0.95 | 3.17 | 3.84 (2) | 129 |
C252—H252···I12Biv | 0.95 | 3.23 | 3.80 (2) | 121 |
C256—H256···I11Aiv | 0.95 | 3.13 | 3.726 (18) | 122 |
C256—H256···I11Biv | 0.95 | 3.19 | 3.87 (2) | 130 |
C262—H262···I51Bv | 0.95 | 3.25 | 3.82 (4) | 120 |
C262—H262···I51Cv | 0.95 | 2.94 | 3.68 (3) | 136 |
C265—H265···O715xii | 0.95 | 2.50 | 3.32 (6) | 145 |
C266—H266···I52Av | 0.95 | 3.20 | 3.91 (3) | 133 |
C266—H266···I52Bv | 0.95 | 3.33 | 3.93 (3) | 123 |
C416—H41D···I51Bv | 0.98 | 3.29 | 4.23 (8) | 161 |
Symmetry codes: (iii) x, y−1, z; (iv) x, y−1, z−1; (v) x+1, y+1, z; (vii) x+1, y, z; (viii) −x, −y+1, −z+1; (ix) x−1, y, z; (x) −x+1, −y+1, −z+1; (xi) −x, −y, −z; (xii) −x+1, −y+1, −z. |
C123H113.60I12N24O12.14Zn6 | Z = 2 |
Mr = 4037.15 | F(000) = 3865 |
Triclinic, P1 | Dx = 1.823 Mg m−3 |
a = 14.8303 (5) Å | Cu Kα radiation, λ = 1.54184 Å |
b = 17.9130 (8) Å | Cell parameters from 12020 reflections |
c = 29.8943 (8) Å | θ = 4.1–72.8° |
α = 96.803 (3)° | µ = 21.35 mm−1 |
β = 93.488 (3)° | T = 100 K |
γ = 110.229 (4)° | Block, yellow |
V = 7355.0 (5) Å3 | 0.25 × 0.10 × 0.08 mm |
SuperNova, Dual, Cu at zero, AtlasS2 diffractometer | 25281 independent reflections |
Radiation source: micro-focus sealed X-ray tube, SuperNova (Cu) X-ray Source | 13057 reflections with I > 2σ(I) |
Mirror monochromator | Rint = 0.064 |
Detector resolution: 5.2332 pixels mm-1 | θmax = 74.4°, θmin = 3.4° |
ω scans | h = −18→18 |
Absorption correction: gaussian CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015) Numerical absorption correction based on gaussian integration over a multifaceted crystal model Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. | k = −22→15 |
Tmin = 0.065, Tmax = 0.316 | l = −35→37 |
48840 measured reflections |
Refinement on F2 | Primary atom site location: iterative |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.053 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.131 | H-atom parameters constrained |
S = 0.87 | w = 1/[σ2(Fo2) + (0.0592P)2] where P = (Fo2 + 2Fc2)/3 |
25281 reflections | (Δ/σ)max = 0.002 |
2148 parameters | Δρmax = 0.75 e Å−3 |
984 restraints | Δρmin = −0.81 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) | |
Zn1 | 1.05321 (7) | 1.34645 (8) | 0.90652 (4) | 0.0592 (3) | |
Zn2 | 0.72123 (8) | 0.75351 (7) | 0.56217 (5) | 0.0718 (4) | |
Zn4 | −0.21753 (7) | 0.34833 (7) | 0.39967 (4) | 0.0559 (3) | |
Zn6 | 0.46019 (8) | 0.17367 (10) | 0.21633 (5) | 0.0767 (4) | |
N101 | 0.9443 (4) | 1.2677 (4) | 0.8592 (2) | 0.0532 (18) | |
C102 | 0.8716 (6) | 1.2913 (6) | 0.8455 (3) | 0.071 (3) | |
H102 | 0.8718 | 1.3426 | 0.8581 | 0.085* | |
C103 | 0.7973 (6) | 1.2432 (6) | 0.8137 (3) | 0.071 (3) | |
H103 | 0.7457 | 1.2606 | 0.8055 | 0.085* | |
C104 | 0.7970 (5) | 1.1698 (5) | 0.7936 (3) | 0.052 (2) | |
C105 | 0.8719 (6) | 1.1469 (5) | 0.8070 (3) | 0.061 (2) | |
H105 | 0.8746 | 1.0969 | 0.7938 | 0.073* | |
C106 | 0.9448 (6) | 1.1977 (6) | 0.8405 (3) | 0.063 (3) | |
H106 | 0.9962 | 1.1809 | 0.8499 | 0.075* | |
N111 | 0.6972 (4) | 0.8334 (4) | 0.6115 (3) | 0.064 (2) | |
C112 | 0.7571 (6) | 0.8683 (5) | 0.6487 (3) | 0.065 (3) | |
H112 | 0.8112 | 0.8527 | 0.6545 | 0.078* | |
C113 | 0.7440 (5) | 0.9263 (5) | 0.6793 (3) | 0.061 (3) | |
H113 | 0.7885 | 0.9501 | 0.7057 | 0.074* | |
C114 | 0.6656 (5) | 0.9497 (5) | 0.6714 (3) | 0.051 (2) | |
C115 | 0.6025 (5) | 0.9133 (6) | 0.6329 (3) | 0.072 (3) | |
H115 | 0.5474 | 0.9275 | 0.6267 | 0.086* | |
C116 | 0.6203 (6) | 0.8558 (6) | 0.6034 (3) | 0.075 (3) | |
H116 | 0.5773 | 0.8314 | 0.5766 | 0.090* | |
N121 | 0.2964 (5) | 1.1240 (5) | 0.7380 (3) | 0.0597 (19) | |
C122 | 0.3719 (6) | 1.1642 (6) | 0.7671 (4) | 0.090 (4) | |
H122 | 0.3658 | 1.2013 | 0.7911 | 0.108* | |
C123 | 0.4613 (6) | 1.1551 (6) | 0.7646 (4) | 0.092 (4) | |
H123 | 0.5149 | 1.1856 | 0.7862 | 0.110* | |
C124 | 0.4702 (5) | 1.1006 (5) | 0.7297 (3) | 0.050 (2) | |
C125 | 0.3914 (5) | 1.0568 (6) | 0.7012 (3) | 0.071 (3) | |
H125 | 0.3943 | 1.0174 | 0.6776 | 0.086* | |
C126 | 0.3038 (6) | 1.0703 (7) | 0.7067 (4) | 0.077 (3) | |
H126 | 0.2480 | 1.0386 | 0.6866 | 0.092* | |
C131 | 0.7163 (5) | 1.1186 (5) | 0.7596 (3) | 0.051 (2) | |
N132 | 0.7256 (4) | 1.0550 (4) | 0.7357 (2) | 0.0479 (17) | |
C133 | 0.6533 (5) | 1.0145 (5) | 0.7034 (3) | 0.051 (2) | |
N134 | 0.5698 (4) | 1.0288 (4) | 0.6978 (2) | 0.0523 (17) | |
C135 | 0.5642 (5) | 1.0883 (5) | 0.7267 (3) | 0.053 (2) | |
N136 | 0.6368 (4) | 1.1386 (4) | 0.7569 (2) | 0.0553 (18) | |
N141 | 0.5875 (5) | 0.6606 (4) | 0.5533 (3) | 0.060 (2) | |
C142 | 0.5292 (5) | 0.6344 (5) | 0.5160 (3) | 0.056 (2) | |
H142 | 0.5468 | 0.6600 | 0.4901 | 0.067* | |
C143 | 0.4421 (6) | 0.5703 (5) | 0.5127 (3) | 0.057 (2) | |
H143 | 0.4005 | 0.5530 | 0.4851 | 0.068* | |
C144 | 0.4167 (5) | 0.5323 (5) | 0.5495 (3) | 0.051 (2) | |
C145 | 0.4744 (6) | 0.5605 (5) | 0.5893 (4) | 0.066 (3) | |
H145 | 0.4575 | 0.5369 | 0.6159 | 0.080* | |
C146 | 0.5609 (7) | 0.6268 (6) | 0.5895 (4) | 0.081 (3) | |
H146 | 0.6020 | 0.6479 | 0.6172 | 0.097* | |
N151 | −0.0931 (5) | 0.3805 (5) | 0.4448 (3) | 0.0595 (19) | |
C152 | −0.0106 (5) | 0.4405 (5) | 0.4412 (3) | 0.051 (2) | |
H152 | −0.0106 | 0.4767 | 0.4204 | 0.062* | |
C153 | 0.0750 (6) | 0.4507 (5) | 0.4671 (3) | 0.051 (2) | |
H153 | 0.1330 | 0.4932 | 0.4639 | 0.061* | |
C154 | 0.0750 (5) | 0.3993 (5) | 0.4972 (3) | 0.048 (2) | |
C155 | −0.0117 (6) | 0.3412 (6) | 0.5023 (3) | 0.070 (3) | |
H155 | −0.0145 | 0.3064 | 0.5242 | 0.084* | |
C156 | −0.0942 (6) | 0.3335 (7) | 0.4757 (4) | 0.081 (3) | |
H156 | −0.1535 | 0.2932 | 0.4796 | 0.098* | |
N161 | 0.1949 (5) | 0.2174 (5) | 0.6866 (2) | 0.0565 (18) | |
C162 | 0.2717 (7) | 0.2839 (7) | 0.6886 (4) | 0.071 (3) | |
H162 | 0.3169 | 0.3000 | 0.7150 | 0.086* | |
C163 | 0.2894 (7) | 0.3309 (6) | 0.6544 (4) | 0.073 (3) | |
H163 | 0.3462 | 0.3775 | 0.6568 | 0.088* | |
C164 | 0.2227 (6) | 0.3086 (5) | 0.6169 (3) | 0.050 (2) | |
C165 | 0.1443 (6) | 0.2399 (6) | 0.6144 (3) | 0.068 (3) | |
H165 | 0.0980 | 0.2222 | 0.5884 | 0.082* | |
C166 | 0.1328 (6) | 0.1965 (6) | 0.6497 (3) | 0.062 (2) | |
H166 | 0.0773 | 0.1490 | 0.6476 | 0.074* | |
C171 | 0.3239 (5) | 0.4654 (5) | 0.5484 (3) | 0.049 (2) | |
N172 | 0.2484 (4) | 0.4630 (4) | 0.5204 (2) | 0.0509 (17) | |
C173 | 0.1642 (5) | 0.4042 (5) | 0.5256 (3) | 0.051 (2) | |
N174 | 0.1521 (4) | 0.3525 (4) | 0.5544 (2) | 0.0522 (17) | |
C175 | 0.2326 (5) | 0.3599 (5) | 0.5814 (3) | 0.055 (2) | |
N176 | 0.3211 (4) | 0.4164 (4) | 0.5782 (3) | 0.0534 (18) | |
N201 | −0.1832 (4) | 0.2717 (4) | 0.3525 (3) | 0.060 (2) | |
C202 | −0.2475 (6) | 0.2075 (6) | 0.3283 (4) | 0.071 (3) | |
H202 | −0.3122 | 0.1909 | 0.3357 | 0.085* | |
C203 | −0.2253 (6) | 0.1623 (6) | 0.2922 (3) | 0.067 (3) | |
H203 | −0.2748 | 0.1179 | 0.2744 | 0.080* | |
C204 | −0.1318 (5) | 0.1827 (5) | 0.2826 (3) | 0.057 (2) | |
C205 | −0.0634 (7) | 0.2508 (7) | 0.3081 (4) | 0.103 (5) | |
H205 | 0.0021 | 0.2681 | 0.3017 | 0.123* | |
C206 | −0.0911 (6) | 0.2927 (7) | 0.3422 (4) | 0.097 (4) | |
H206 | −0.0434 | 0.3388 | 0.3596 | 0.116* | |
N211 | −0.3550 (6) | −0.1237 (5) | 0.0844 (4) | 0.092 (3) | |
C212 | −0.2649 (7) | −0.1247 (6) | 0.0875 (4) | 0.092 (4) | |
H212 | −0.2502 | −0.1624 | 0.0669 | 0.110* | |
C213 | −0.1925 (7) | −0.0726 (6) | 0.1196 (4) | 0.079 (3) | |
H213 | −0.1288 | −0.0736 | 0.1205 | 0.094* | |
C214 | −0.2146 (6) | −0.0180 (5) | 0.1509 (3) | 0.062 (2) | |
C215 | −0.3092 (6) | −0.0197 (6) | 0.1473 (4) | 0.080 (3) | |
H215 | −0.3272 | 0.0159 | 0.1679 | 0.096* | |
C216 | −0.3764 (7) | −0.0721 (7) | 0.1142 (5) | 0.096 (4) | |
H216 | −0.4405 | −0.0719 | 0.1122 | 0.115* | |
N221 | 0.3150 (4) | 0.1592 (5) | 0.2096 (3) | 0.062 (2) | |
C222 | 0.2507 (6) | 0.0991 (6) | 0.1797 (3) | 0.066 (3) | |
H222 | 0.2736 | 0.0656 | 0.1600 | 0.079* | |
C223 | 0.1521 (6) | 0.0847 (6) | 0.1771 (3) | 0.062 (2) | |
H223 | 0.1081 | 0.0426 | 0.1555 | 0.075* | |
C224 | 0.1192 (5) | 0.1331 (6) | 0.2066 (3) | 0.055 (2) | |
C225 | 0.1868 (6) | 0.1950 (6) | 0.2371 (3) | 0.065 (3) | |
H225 | 0.1663 | 0.2289 | 0.2577 | 0.078* | |
C226 | 0.2828 (6) | 0.2062 (6) | 0.2372 (3) | 0.072 (3) | |
H226 | 0.3283 | 0.2492 | 0.2577 | 0.087* | |
C231 | −0.1045 (5) | 0.1369 (5) | 0.2455 (3) | 0.051 (2) | |
N232 | −0.0091 (4) | 0.1597 (4) | 0.2410 (2) | 0.0552 (18) | |
C233 | 0.0126 (5) | 0.1150 (5) | 0.2086 (3) | 0.049 (2) | |
N234 | −0.0482 (4) | 0.0562 (4) | 0.1779 (2) | 0.0540 (18) | |
C235 | −0.1398 (6) | 0.0418 (6) | 0.1841 (3) | 0.057 (2) | |
N236 | −0.1728 (4) | 0.0777 (4) | 0.2185 (2) | 0.0558 (18) | |
N241 | 0.5136 (5) | 0.2451 (5) | 0.1675 (3) | 0.066 (2) | |
C242 | 0.5858 (8) | 0.2322 (8) | 0.1450 (5) | 0.100 (4) | |
H242 | 0.6098 | 0.1917 | 0.1521 | 0.120* | |
C243 | 0.6236 (8) | 0.2775 (8) | 0.1122 (5) | 0.097 (4) | |
H243 | 0.6716 | 0.2670 | 0.0955 | 0.116* | |
C244 | 0.5910 (6) | 0.3393 (5) | 0.1034 (3) | 0.055 (2) | |
C245 | 0.5172 (7) | 0.3495 (6) | 0.1257 (3) | 0.068 (3) | |
H245 | 0.4915 | 0.3892 | 0.1190 | 0.082* | |
C246 | 0.4814 (7) | 0.3032 (7) | 0.1570 (4) | 0.075 (3) | |
H246 | 0.4310 | 0.3116 | 0.1726 | 0.090* | |
N251 | 0.9631 (4) | 0.3815 (5) | −0.0513 (2) | 0.0530 (19) | |
C252 | 0.9396 (6) | 0.4471 (5) | −0.0561 (3) | 0.051 (2) | |
H252 | 0.9738 | 0.4836 | −0.0751 | 0.061* | |
C253 | 0.8674 (5) | 0.4624 (5) | −0.0339 (3) | 0.049 (2) | |
H253 | 0.8522 | 0.5088 | −0.0379 | 0.059* | |
C254 | 0.8180 (5) | 0.4109 (5) | −0.0063 (3) | 0.049 (2) | |
C255 | 0.8437 (5) | 0.3440 (5) | −0.0004 (3) | 0.053 (2) | |
H255 | 0.8118 | 0.3075 | 0.0192 | 0.064* | |
C256 | 0.9165 (6) | 0.3325 (6) | −0.0237 (3) | 0.056 (2) | |
H256 | 0.9341 | 0.2873 | −0.0197 | 0.068* | |
N261 | 0.5765 (7) | 0.7066 (6) | 0.0268 (6) | 0.116 (5) | |
C262 | 0.5612 (12) | 0.6680 (8) | 0.0613 (8) | 0.152 (9) | |
H262 | 0.5341 | 0.6888 | 0.0856 | 0.183* | |
C263 | 0.5813 (11) | 0.5984 (7) | 0.0655 (6) | 0.131 (7) | |
H263 | 0.5700 | 0.5728 | 0.0917 | 0.158* | |
C264 | 0.6185 (6) | 0.5692 (6) | 0.0290 (4) | 0.064 (3) | |
C265 | 0.6339 (6) | 0.6077 (6) | −0.0069 (4) | 0.067 (3) | |
H265 | 0.6602 | 0.5882 | −0.0320 | 0.080* | |
C266 | 0.6107 (8) | 0.6770 (7) | −0.0074 (5) | 0.098 (4) | |
H266 | 0.6201 | 0.7034 | −0.0335 | 0.118* | |
C271 | 0.6328 (5) | 0.3912 (5) | 0.0699 (3) | 0.053 (2) | |
N272 | 0.7007 (4) | 0.3736 (4) | 0.0472 (2) | 0.0505 (17) | |
C273 | 0.7376 (5) | 0.4227 (5) | 0.0178 (3) | 0.053 (2) | |
N274 | 0.7127 (4) | 0.4850 (4) | 0.0090 (2) | 0.0499 (17) | |
C275 | 0.6459 (5) | 0.4963 (5) | 0.0343 (3) | 0.052 (2) | |
N276 | 0.6033 (4) | 0.4508 (4) | 0.0644 (2) | 0.0523 (18) | |
I11A | 1.1264 (4) | 1.2753 (6) | 0.9489 (3) | 0.0525 (12) | 0.43 (3) |
I12A | 1.1354 (4) | 1.4712 (5) | 0.86699 (19) | 0.0543 (13) | 0.43 (3) |
I21A | 0.7413 (2) | 0.8197 (3) | 0.49058 (12) | 0.0648 (17) | 0.40 (2) |
I22A | 0.8387 (3) | 0.6986 (3) | 0.60065 (12) | 0.0694 (18) | 0.40 (2) |
Zn3A | 0.1782 (4) | 1.1599 (3) | 0.74310 (17) | 0.0449 (9) | 0.655 (16) |
I31A | 0.21307 (17) | 1.26641 (19) | 0.81186 (9) | 0.0741 (8) | 0.655 (16) |
I32A | 0.02177 (18) | 1.04208 (14) | 0.72234 (8) | 0.0587 (8) | 0.655 (16) |
I41A | −0.2126 (2) | 0.46444 (17) | 0.35854 (8) | 0.0559 (7) | 0.70 (2) |
I42A | −0.3595 (2) | 0.2611 (2) | 0.43751 (8) | 0.0567 (7) | 0.70 (2) |
Zn5A | −0.4367 (11) | −0.1783 (12) | 0.0201 (8) | 0.089 (4) | 0.354 (10) |
I51A | −0.6036 (3) | −0.1979 (5) | 0.0369 (4) | 0.119 (3) | 0.354 (10) |
I52A | −0.3495 (7) | −0.1151 (2) | −0.0482 (2) | 0.0966 (16) | 0.354 (10) |
I61A | 0.5302 (3) | 0.2650 (3) | 0.29443 (13) | 0.0934 (10) | 0.57 (2) |
I62A | 0.4796 (5) | 0.0452 (4) | 0.1911 (2) | 0.0847 (10) | 0.57 (2) |
I11B | 1.1221 (4) | 1.2541 (8) | 0.9519 (2) | 0.0689 (16) | 0.57 (3) |
I12B | 1.1433 (5) | 1.4608 (6) | 0.8692 (2) | 0.0898 (15) | 0.57 (3) |
I21B | 0.7426 (3) | 0.8113 (3) | 0.49057 (15) | 0.149 (3) | 0.60 (2) |
I22B | 0.8404 (2) | 0.7033 (3) | 0.60189 (14) | 0.159 (4) | 0.60 (2) |
Zn3B | 0.1657 (10) | 1.1418 (12) | 0.7339 (6) | 0.102 (4) | 0.345 (16) |
I31B | 0.1833 (13) | 1.2314 (14) | 0.8108 (3) | 0.139 (4) | 0.345 (16) |
I32B | 0.0183 (4) | 1.0151 (12) | 0.7090 (6) | 0.132 (4) | 0.345 (16) |
I41B | −0.1938 (12) | 0.4665 (6) | 0.3567 (3) | 0.111 (3) | 0.30 (2) |
I42B | −0.3523 (6) | 0.2715 (7) | 0.4367 (3) | 0.089 (3) | 0.30 (2) |
Zn5B | −0.457 (2) | −0.1904 (17) | 0.0276 (11) | 0.124 (11) | 0.347 (17) |
I51B | −0.6161 (2) | −0.2203 (3) | 0.0660 (4) | 0.098 (4) | 0.347 (17) |
I52B | −0.4096 (8) | −0.1235 (3) | −0.03902 (16) | 0.095 (4) | 0.347 (17) |
I61B | 0.5284 (3) | 0.2428 (10) | 0.2909 (2) | 0.120 (2) | 0.43 (2) |
I62B | 0.4716 (6) | 0.0288 (8) | 0.1834 (4) | 0.109 (2) | 0.43 (2) |
Zn5C | −0.4706 (13) | −0.2032 (12) | 0.0474 (5) | 0.087 (5) | 0.299 (9) |
I51C | −0.6216 (3) | −0.2479 (5) | 0.0958 (4) | 0.100 (2) | 0.299 (9) |
I52C | −0.4705 (9) | −0.1414 (5) | −0.0214 (3) | 0.117 (3) | 0.299 (9) |
C301 | −0.0291 (12) | 0.5552 (15) | 0.2788 (7) | 0.144 (6) | |
C302 | −0.0719 (10) | 0.6228 (11) | 0.2965 (6) | 0.128 (6) | |
H302 | −0.1423 | 0.6142 | 0.2955 | 0.154* | |
C303 | 0.0031 (10) | 0.6466 (10) | 0.3435 (6) | 0.125 (6) | |
H303 | −0.0125 | 0.6570 | 0.3751 | 0.150* | |
C304 | 0.0482 (12) | 0.5818 (13) | 0.3242 (7) | 0.154 (8) | |
H304 | 0.0640 | 0.5435 | 0.3422 | 0.185* | |
C305 | 0.1227 (12) | 0.6431 (16) | 0.2982 (8) | 0.190 (11) | |
H305 | 0.1932 | 0.6521 | 0.2988 | 0.228* | |
C306 | 0.0473 (14) | 0.6160 (15) | 0.2544 (7) | 0.177 (8) | |
H306 | 0.0629 | 0.6040 | 0.2229 | 0.213* | |
C307 | 0.0031 (9) | 0.6863 (13) | 0.2714 (7) | 0.151 (7) | |
H307 | −0.0104 | 0.7251 | 0.2530 | 0.181* | |
C308 | 0.0779 (10) | 0.7080 (14) | 0.3175 (8) | 0.151 (7) | |
C309 | −0.075 (2) | 0.471 (2) | 0.2572 (10) | 0.211 (11) | |
O310 | −0.1681 (10) | 0.4535 (10) | 0.2406 (4) | 0.172 (5) | |
O311 | −0.0419 (18) | 0.4169 (13) | 0.2547 (9) | 0.265 (11) | |
C312 | −0.2175 (17) | 0.3632 (18) | 0.2171 (9) | 0.33 (2) | |
H31A | −0.2844 | 0.3534 | 0.2055 | 0.491* | |
H31B | −0.1818 | 0.3530 | 0.1919 | 0.491* | |
H31C | −0.2168 | 0.3272 | 0.2392 | 0.491* | |
C313 | 0.1404 (13) | 0.7875 (17) | 0.3361 (10) | 0.194 (10) | |
O314 | 0.0980 (8) | 0.8216 (10) | 0.3682 (5) | 0.177 (7) | |
O315 | 0.2205 (8) | 0.8256 (11) | 0.3286 (7) | 0.247 (10) | |
C316 | 0.1542 (14) | 0.9058 (12) | 0.3910 (9) | 0.231 (14) | |
H31D | 0.1160 | 0.9228 | 0.4129 | 0.347* | |
H31E | 0.2149 | 0.9075 | 0.4067 | 0.347* | |
H31F | 0.1683 | 0.9422 | 0.3682 | 0.347* | |
C401 | −0.059 (3) | 0.2628 (17) | 0.1165 (11) | 0.101 (9) | 0.466 (7) |
C402 | 0.016 (2) | 0.304 (2) | 0.1643 (9) | 0.129 (11) | 0.466 (7) |
H402 | 0.0000 | 0.2928 | 0.1954 | 0.154* | 0.466 (7) |
C403 | 0.046 (3) | 0.387 (2) | 0.1492 (10) | 0.141 (12) | 0.466 (7) |
H403 | 0.0487 | 0.4359 | 0.1695 | 0.170* | 0.466 (7) |
C404 | −0.029 (2) | 0.3493 (13) | 0.1036 (9) | 0.106 (9) | 0.466 (7) |
H404 | −0.0752 | 0.3739 | 0.0916 | 0.127* | 0.466 (7) |
C405 | 0.060 (2) | 0.3437 (19) | 0.0808 (9) | 0.126 (12) | 0.466 (7) |
H405 | 0.0722 | 0.3569 | 0.0496 | 0.152* | 0.466 (7) |
C406 | 0.033 (2) | 0.2572 (17) | 0.0928 (12) | 0.127 (10) | 0.466 (7) |
H406 | 0.0332 | 0.2098 | 0.0714 | 0.152* | 0.466 (7) |
C407 | 0.101 (3) | 0.291 (2) | 0.1415 (13) | 0.142 (11) | 0.466 (7) |
H407 | 0.1418 | 0.2632 | 0.1546 | 0.170* | 0.466 (7) |
C408 | 0.144 (3) | 0.379 (2) | 0.1252 (10) | 0.131 (11) | 0.466 (7) |
C409 | −0.151 (3) | 0.196 (2) | 0.1121 (12) | 0.121 (10) | 0.466 (7) |
O410 | −0.209 (2) | 0.1933 (18) | 0.0712 (11) | 0.162 (12) | 0.466 (7) |
O411 | −0.187 (2) | 0.165 (2) | 0.1409 (10) | 0.192 (16) | 0.466 (7) |
C412 | −0.293 (2) | 0.1230 (19) | 0.0623 (13) | 0.118 (12) | 0.466 (7) |
H41A | −0.3301 | 0.1237 | 0.0342 | 0.178* | 0.466 (7) |
H41B | −0.2745 | 0.0753 | 0.0592 | 0.178* | 0.466 (7) |
H41C | −0.3329 | 0.1213 | 0.0874 | 0.178* | 0.466 (7) |
C413 | 0.231 (3) | 0.425 (2) | 0.1246 (18) | 0.170 (17) | 0.466 (7) |
O414 | 0.2434 (17) | 0.5036 (18) | 0.1209 (10) | 0.178 (13) | 0.466 (7) |
O415 | 0.312 (2) | 0.412 (2) | 0.1238 (12) | 0.217 (16) | 0.466 (7) |
C416 | 0.348 (2) | 0.574 (3) | 0.1179 (15) | 0.164 (17) | 0.466 (7) |
H41D | 0.3382 | 0.6251 | 0.1154 | 0.246* | 0.466 (7) |
H41E | 0.3915 | 0.5809 | 0.1452 | 0.246* | 0.466 (7) |
H41F | 0.3765 | 0.5590 | 0.0912 | 0.246* | 0.466 (7) |
C501 | 0.397 (3) | 0.517 (3) | 0.2894 (17) | 0.177 (12) | 0.534 (7) |
C502 | 0.440 (2) | 0.598 (3) | 0.3237 (15) | 0.164 (11) | 0.534 (7) |
H502 | 0.5083 | 0.6364 | 0.3271 | 0.197* | 0.534 (7) |
C503 | 0.383 (3) | 0.550 (2) | 0.3645 (14) | 0.176 (11) | 0.534 (7) |
H503 | 0.4111 | 0.5521 | 0.3961 | 0.212* | 0.534 (7) |
C504 | 0.348 (3) | 0.476 (3) | 0.3260 (13) | 0.170 (11) | 0.534 (7) |
H504 | 0.3456 | 0.4213 | 0.3310 | 0.204* | 0.534 (7) |
C505 | 0.253 (3) | 0.494 (3) | 0.3113 (14) | 0.167 (11) | 0.534 (7) |
H505 | 0.1847 | 0.4551 | 0.3081 | 0.201* | 0.534 (7) |
C506 | 0.302 (2) | 0.540 (2) | 0.2761 (12) | 0.132 (9) | 0.534 (7) |
H506 | 0.2721 | 0.5365 | 0.2446 | 0.159* | 0.534 (7) |
C507 | 0.350 (2) | 0.619 (2) | 0.3097 (13) | 0.144 (9) | 0.534 (7) |
H507 | 0.3519 | 0.6731 | 0.3037 | 0.172* | 0.534 (7) |
C508 | 0.302 (3) | 0.576 (3) | 0.3500 (13) | 0.148 (9) | 0.534 (7) |
C509 | 0.452 (2) | 0.490 (2) | 0.2556 (14) | 0.204 (14) | 0.534 (7) |
O510 | 0.5509 (13) | 0.5215 (12) | 0.2645 (9) | 0.184 (11) | 0.534 (7) |
O511 | 0.422 (2) | 0.4371 (19) | 0.2230 (12) | 0.274 (18) | 0.534 (7) |
C512 | 0.6202 (18) | 0.4995 (17) | 0.2360 (12) | 0.175 (16) | 0.534 (7) |
H51A | 0.6866 | 0.5302 | 0.2495 | 0.263* | 0.534 (7) |
H51B | 0.6079 | 0.4418 | 0.2344 | 0.263* | 0.534 (7) |
H51C | 0.6113 | 0.5122 | 0.2054 | 0.263* | 0.534 (7) |
C513 | 0.269 (3) | 0.597 (3) | 0.3896 (16) | 0.206 (16) | 0.534 (7) |
O514 | 0.273 (2) | 0.677 (2) | 0.3918 (8) | 0.191 (11) | 0.534 (7) |
O515 | 0.187 (3) | 0.565 (3) | 0.3988 (17) | 0.37 (4) | 0.534 (7) |
C516 | 0.221 (3) | 0.707 (3) | 0.4269 (11) | 0.25 (2) | 0.534 (7) |
H51D | 0.2297 | 0.7627 | 0.4248 | 0.378* | 0.534 (7) |
H51E | 0.1523 | 0.6736 | 0.4219 | 0.378* | 0.534 (7) |
H51F | 0.2477 | 0.7029 | 0.4571 | 0.378* | 0.534 (7) |
C601 | −0.0559 (17) | 0.0316 (12) | −0.0261 (6) | 0.144 (6) | |
C602 | 0.011 (2) | −0.0168 (12) | −0.0425 (6) | 0.183 (8) | |
H602 | 0.0182 | −0.0325 | −0.0749 | 0.220* | |
C603 | −0.037 (3) | −0.0763 (14) | −0.0101 (8) | 0.219 (11) | |
H603 | −0.0641 | −0.1360 | −0.0193 | 0.262* | |
C604 | −0.090 (2) | −0.0318 (19) | 0.0076 (10) | 0.207 (11) | |
H604 | −0.1589 | −0.0562 | 0.0139 | 0.249* | |
C65A | −0.112 (3) | 0.0540 (14) | −0.0606 (7) | 0.140 (8) | 0.720 (16) |
O66A | −0.167 (2) | 0.0886 (15) | −0.0392 (7) | 0.173 (9) | 0.720 (16) |
O67A | −0.1055 (17) | 0.0499 (9) | −0.1001 (4) | 0.173 (9) | 0.720 (16) |
C68A | −0.236 (3) | 0.106 (2) | −0.0674 (10) | 0.186 (12) | 0.720 (16) |
H61A | −0.2723 | 0.1314 | −0.0484 | 0.279* | 0.720 (16) |
H61B | −0.2023 | 0.1431 | −0.0878 | 0.279* | 0.720 (16) |
H61C | −0.2806 | 0.0563 | −0.0853 | 0.279* | 0.720 (16) |
C65B | −0.122 (6) | 0.089 (3) | −0.0317 (16) | 0.107 (11) | 0.280 (16) |
O66B | −0.148 (3) | 0.068 (2) | −0.0767 (11) | 0.123 (9) | 0.280 (16) |
O67B | −0.124 (2) | 0.1504 (18) | −0.0114 (10) | 0.108 (12) | 0.280 (16) |
C68B | −0.217 (5) | 0.101 (4) | −0.0929 (14) | 0.128 (16) | 0.280 (16) |
H68A | −0.2340 | 0.0834 | −0.1257 | 0.192* | 0.280 (16) |
H68B | −0.2755 | 0.0821 | −0.0774 | 0.192* | 0.280 (16) |
H68C | −0.1889 | 0.1597 | −0.0868 | 0.192* | 0.280 (16) |
C701 | 0.012 (3) | 0.2949 (17) | 0.1246 (8) | 0.131 (9) | 0.534 (7) |
C702 | 0.076 (3) | 0.360 (2) | 0.1696 (8) | 0.146 (10) | 0.534 (7) |
H702 | 0.0534 | 0.3639 | 0.2004 | 0.176* | 0.534 (7) |
C703 | 0.103 (2) | 0.4292 (19) | 0.1410 (9) | 0.135 (9) | 0.534 (7) |
H703 | 0.0955 | 0.4820 | 0.1509 | 0.162* | 0.534 (7) |
C704 | 0.038 (3) | 0.3672 (16) | 0.0972 (8) | 0.127 (10) | 0.534 (7) |
H704 | −0.0073 | 0.3784 | 0.0754 | 0.153* | 0.534 (7) |
C705 | 0.135 (2) | 0.3578 (15) | 0.0864 (7) | 0.127 (9) | 0.534 (7) |
H705 | 0.1527 | 0.3542 | 0.0548 | 0.153* | 0.534 (7) |
C706 | 0.113 (3) | 0.2857 (18) | 0.1133 (9) | 0.141 (10) | 0.534 (7) |
H706 | 0.1210 | 0.2337 | 0.1027 | 0.169* | 0.534 (7) |
C707 | 0.170 (3) | 0.348 (2) | 0.1592 (10) | 0.148 (10) | 0.534 (7) |
H707 | 0.2124 | 0.3350 | 0.1820 | 0.178* | 0.534 (7) |
C708 | 0.210 (3) | 0.421 (2) | 0.1293 (11) | 0.129 (10) | 0.534 (7) |
C709 | −0.080 (3) | 0.2306 (18) | 0.1238 (11) | 0.145 (12) | 0.534 (7) |
O710 | −0.124 (3) | 0.2049 (15) | 0.0780 (7) | 0.168 (11) | 0.534 (7) |
O711 | −0.122 (3) | 0.2073 (19) | 0.1531 (7) | 0.202 (15) | 0.534 (7) |
C712 | −0.211 (3) | 0.1363 (19) | 0.0731 (13) | 0.18 (2) | 0.534 (7) |
H71A | −0.2381 | 0.1215 | 0.0412 | 0.269* | 0.534 (7) |
H71B | −0.1976 | 0.0912 | 0.0836 | 0.269* | 0.534 (7) |
H71C | −0.2585 | 0.1492 | 0.0913 | 0.269* | 0.534 (7) |
C713 | 0.290 (3) | 0.478 (2) | 0.1290 (10) | 0.125 (10) | 0.534 (7) |
O714 | 0.3180 (16) | 0.5439 (13) | 0.1647 (8) | 0.167 (9) | 0.534 (7) |
O715 | 0.3720 (16) | 0.481 (2) | 0.1138 (9) | 0.193 (13) | 0.534 (7) |
C716 | 0.432 (3) | 0.606 (2) | 0.1771 (17) | 0.27 (3) | 0.534 (7) |
H71D | 0.4360 | 0.6468 | 0.2027 | 0.400* | 0.534 (7) |
H71E | 0.4723 | 0.5753 | 0.1851 | 0.400* | 0.534 (7) |
H71F | 0.4539 | 0.6319 | 0.1507 | 0.400* | 0.534 (7) |
C90A | 0.413 (4) | 1.003 (3) | 0.536 (2) | 0.35 (3) | 0.5 |
H90A | 0.4513 | 0.9708 | 0.5465 | 0.417* | 0.5 |
H90B | 0.3446 | 0.9664 | 0.5296 | 0.417* | 0.5 |
C91A | 0.450 (5) | 1.038 (3) | 0.4933 (16) | 0.32 (2) | 0.5 |
H91A | 0.4359 | 1.0867 | 0.4899 | 0.386* | 0.5 |
H91B | 0.4233 | 0.9976 | 0.4656 | 0.386* | 0.5 |
C92A | 0.560 (4) | 1.057 (3) | 0.5041 (19) | 0.35 (3) | 0.5 |
H92A | 0.5810 | 1.0153 | 0.4875 | 0.417* | 0.5 |
H92B | 0.5987 | 1.1102 | 0.4966 | 0.417* | 0.5 |
C93A | 0.570 (4) | 1.056 (4) | 0.556 (2) | 0.37 (3) | 0.5 |
H93A | 0.6390 | 1.0687 | 0.5668 | 0.447* | 0.5 |
H93B | 0.5333 | 1.0009 | 0.5621 | 0.447* | 0.5 |
C94A | 0.532 (5) | 1.117 (3) | 0.5815 (19) | 0.36 (3) | 0.5 |
H94A | 0.5570 | 1.1302 | 0.6140 | 0.427* | 0.5 |
H94B | 0.5494 | 1.1677 | 0.5680 | 0.427* | 0.5 |
C95A | 0.422 (5) | 1.072 (4) | 0.5749 (19) | 0.33 (2) | 0.5 |
H95A | 0.3863 | 1.1062 | 0.5654 | 0.390* | 0.5 |
H95B | 0.3976 | 1.0510 | 0.6028 | 0.390* | 0.5 |
C90B | 0.030 (2) | 0.944 (3) | 0.5913 (11) | 0.117 (15) | 0.31 (2) |
H90C | −0.0181 | 0.8904 | 0.5933 | 0.141* | 0.31 (2) |
H90D | 0.0138 | 0.9852 | 0.6112 | 0.141* | 0.31 (2) |
C91B | 0.133 (3) | 0.948 (3) | 0.6051 (12) | 0.148 (17) | 0.31 (2) |
H91C | 0.1791 | 1.0021 | 0.6029 | 0.177* | 0.31 (2) |
H91D | 0.1383 | 0.9390 | 0.6371 | 0.177* | 0.31 (2) |
C92B | 0.159 (3) | 0.885 (2) | 0.5752 (11) | 0.095 (12) | 0.31 (2) |
H92C | 0.2270 | 0.8919 | 0.5842 | 0.114* | 0.31 (2) |
H92D | 0.1179 | 0.8308 | 0.5806 | 0.114* | 0.31 (2) |
C93B | 0.146 (2) | 0.890 (2) | 0.5248 (11) | 0.094 (12) | 0.31 (2) |
H93C | 0.1567 | 0.8439 | 0.5066 | 0.113* | 0.31 (2) |
H93D | 0.1929 | 0.9405 | 0.5177 | 0.113* | 0.31 (2) |
C94B | 0.0420 (17) | 0.8860 (19) | 0.5147 (10) | 0.084 (11) | 0.31 (2) |
H94C | −0.0036 | 0.8361 | 0.5234 | 0.101* | 0.31 (2) |
H94D | 0.0275 | 0.8855 | 0.4819 | 0.101* | 0.31 (2) |
C95B | 0.030 (2) | 0.9613 (19) | 0.5424 (11) | 0.096 (12) | 0.31 (2) |
H95C | 0.0839 | 1.0112 | 0.5396 | 0.115* | 0.31 (2) |
H95D | −0.0318 | 0.9670 | 0.5317 | 0.115* | 0.31 (2) |
C90E | 0.355 (6) | 0.672 (4) | 0.415 (3) | 0.40 (3) | 0.466 (7) |
H90G | 0.3650 | 0.6528 | 0.4437 | 0.480* | 0.466 (7) |
H90H | 0.2897 | 0.6395 | 0.3997 | 0.480* | 0.466 (7) |
C91E | 0.433 (5) | 0.668 (3) | 0.384 (3) | 0.37 (3) | 0.466 (7) |
H91G | 0.4065 | 0.6209 | 0.3594 | 0.439* | 0.466 (7) |
H91H | 0.4888 | 0.6624 | 0.4014 | 0.439* | 0.466 (7) |
C92E | 0.466 (5) | 0.747 (4) | 0.3629 (16) | 0.35 (3) | 0.466 (7) |
H92G | 0.5038 | 0.7414 | 0.3372 | 0.417* | 0.466 (7) |
H92H | 0.4089 | 0.7577 | 0.3510 | 0.417* | 0.466 (7) |
C93E | 0.529 (3) | 0.818 (4) | 0.398 (2) | 0.28 (2) | 0.466 (7) |
H93G | 0.5943 | 0.8165 | 0.4041 | 0.334* | 0.466 (7) |
H93H | 0.5350 | 0.8699 | 0.3873 | 0.334* | 0.466 (7) |
C94E | 0.478 (4) | 0.811 (4) | 0.4410 (17) | 0.30 (2) | 0.466 (7) |
H94G | 0.4869 | 0.8653 | 0.4575 | 0.362* | 0.466 (7) |
H94H | 0.5030 | 0.7817 | 0.4615 | 0.362* | 0.466 (7) |
C95E | 0.369 (3) | 0.764 (4) | 0.423 (2) | 0.38 (3) | 0.466 (7) |
H95G | 0.3525 | 0.7812 | 0.3944 | 0.453* | 0.466 (7) |
H95H | 0.3270 | 0.7738 | 0.4456 | 0.453* | 0.466 (7) |
C90D | 0.086 (5) | 0.935 (4) | 0.5156 (17) | 0.44 (3) | 0.69 (2) |
H90K | 0.1223 | 0.9904 | 0.5099 | 0.528* | 0.69 (2) |
H90L | 0.0392 | 0.9066 | 0.4885 | 0.528* | 0.69 (2) |
C91D | 0.031 (4) | 0.939 (5) | 0.558 (2) | 0.40 (3) | 0.69 (2) |
H91K | −0.0382 | 0.9037 | 0.5513 | 0.482* | 0.69 (2) |
H91L | 0.0352 | 0.9946 | 0.5686 | 0.482* | 0.69 (2) |
C92D | 0.087 (4) | 0.907 (4) | 0.5921 (18) | 0.40 (3) | 0.69 (2) |
H92K | 0.0888 | 0.8541 | 0.5799 | 0.484* | 0.69 (2) |
H92L | 0.0588 | 0.9041 | 0.6214 | 0.484* | 0.69 (2) |
C93D | 0.188 (4) | 0.976 (4) | 0.596 (2) | 0.43 (3) | 0.69 (2) |
H93K | 0.1818 | 1.0268 | 0.5903 | 0.515* | 0.69 (2) |
H93L | 0.2227 | 0.9839 | 0.6269 | 0.515* | 0.69 (2) |
C94D | 0.241 (3) | 0.944 (5) | 0.560 (2) | 0.42 (3) | 0.69 (2) |
H94K | 0.2773 | 0.9130 | 0.5722 | 0.498* | 0.69 (2) |
H94L | 0.2857 | 0.9890 | 0.5465 | 0.498* | 0.69 (2) |
C95D | 0.156 (5) | 0.890 (4) | 0.524 (2) | 0.44 (3) | 0.69 (2) |
H95K | 0.1213 | 0.8395 | 0.5360 | 0.525* | 0.69 (2) |
H95L | 0.1810 | 0.8766 | 0.4959 | 0.525* | 0.69 (2) |
C90C | 0.369 (10) | 0.531 (14) | 0.280 (7) | 1.04 (9) | 0.466 (7) |
H90E | 0.2994 | 0.5222 | 0.2785 | 1.245* | 0.466 (7) |
H90F | 0.4015 | 0.5669 | 0.3087 | 1.245* | 0.466 (7) |
C91C | 0.383 (15) | 0.449 (10) | 0.280 (5) | 1.04 (9) | 0.466 (7) |
H91E | 0.3488 | 0.4118 | 0.2525 | 1.242* | 0.466 (7) |
H91F | 0.3578 | 0.4247 | 0.3069 | 1.242* | 0.466 (7) |
C92C | 0.493 (17) | 0.466 (9) | 0.282 (6) | 1.04 (9) | 0.466 (7) |
H92E | 0.5270 | 0.5059 | 0.3090 | 1.247* | 0.466 (7) |
H92F | 0.5054 | 0.4160 | 0.2847 | 1.247* | 0.466 (7) |
C93C | 0.535 (10) | 0.499 (14) | 0.239 (7) | 1.04 (9) | 0.466 (7) |
H93E | 0.6052 | 0.5095 | 0.2413 | 1.243* | 0.466 (7) |
H93F | 0.5035 | 0.4590 | 0.2119 | 1.243* | 0.466 (7) |
C94C | 0.517 (15) | 0.577 (10) | 0.235 (5) | 1.03 (9) | 0.466 (7) |
H94E | 0.5600 | 0.6207 | 0.2584 | 1.239* | 0.466 (7) |
H94F | 0.5336 | 0.5934 | 0.2048 | 1.239* | 0.466 (7) |
C95C | 0.412 (17) | 0.569 (9) | 0.240 (7) | 1.04 (9) | 0.466 (7) |
H95E | 0.3716 | 0.5366 | 0.2115 | 1.243* | 0.466 (7) |
H95F | 0.4076 | 0.6233 | 0.2417 | 1.243* | 0.466 (7) |
U11 | U22 | U33 | U12 | U13 | U23 | |
Zn1 | 0.0305 (5) | 0.0941 (8) | 0.0427 (6) | 0.0208 (5) | −0.0022 (4) | −0.0227 (6) |
Zn2 | 0.0413 (6) | 0.0656 (8) | 0.0901 (10) | 0.0070 (5) | 0.0149 (6) | −0.0265 (7) |
Zn4 | 0.0406 (5) | 0.0679 (7) | 0.0579 (7) | 0.0233 (5) | −0.0058 (5) | −0.0026 (6) |
Zn6 | 0.0367 (5) | 0.1296 (12) | 0.0680 (8) | 0.0308 (7) | 0.0130 (6) | 0.0235 (8) |
N101 | 0.029 (3) | 0.074 (5) | 0.046 (4) | 0.016 (3) | −0.013 (3) | −0.017 (3) |
C102 | 0.062 (5) | 0.073 (6) | 0.066 (6) | 0.024 (5) | −0.025 (5) | −0.019 (5) |
C103 | 0.049 (5) | 0.082 (6) | 0.075 (6) | 0.029 (4) | −0.019 (4) | −0.021 (5) |
C104 | 0.029 (3) | 0.065 (5) | 0.054 (5) | 0.014 (3) | −0.004 (3) | −0.016 (4) |
C105 | 0.049 (4) | 0.075 (6) | 0.055 (5) | 0.034 (4) | −0.014 (4) | −0.026 (5) |
C106 | 0.040 (4) | 0.097 (7) | 0.052 (5) | 0.040 (4) | −0.010 (4) | −0.023 (5) |
N111 | 0.036 (3) | 0.059 (4) | 0.081 (5) | 0.006 (3) | 0.010 (3) | −0.022 (4) |
C112 | 0.040 (4) | 0.064 (6) | 0.080 (7) | 0.013 (4) | 0.006 (4) | −0.012 (5) |
C113 | 0.032 (4) | 0.071 (6) | 0.069 (6) | 0.015 (4) | −0.008 (4) | −0.022 (5) |
C114 | 0.028 (3) | 0.057 (5) | 0.058 (5) | 0.010 (3) | 0.000 (3) | −0.011 (4) |
C115 | 0.028 (4) | 0.092 (7) | 0.084 (7) | 0.024 (4) | −0.012 (4) | −0.029 (6) |
C116 | 0.036 (4) | 0.095 (7) | 0.078 (7) | 0.019 (4) | −0.005 (4) | −0.037 (6) |
N121 | 0.043 (4) | 0.079 (5) | 0.062 (5) | 0.030 (4) | 0.002 (3) | 0.006 (4) |
C122 | 0.050 (5) | 0.104 (8) | 0.113 (9) | 0.048 (5) | −0.018 (5) | −0.043 (7) |
C123 | 0.039 (4) | 0.112 (8) | 0.112 (9) | 0.041 (5) | −0.028 (5) | −0.055 (7) |
C124 | 0.031 (3) | 0.056 (5) | 0.060 (5) | 0.015 (3) | −0.004 (3) | −0.001 (4) |
C125 | 0.033 (4) | 0.095 (7) | 0.081 (7) | 0.031 (4) | −0.007 (4) | −0.025 (6) |
C126 | 0.038 (4) | 0.106 (8) | 0.076 (7) | 0.023 (5) | −0.015 (4) | −0.011 (6) |
C131 | 0.034 (4) | 0.060 (5) | 0.051 (5) | 0.014 (3) | −0.003 (3) | −0.011 (4) |
N132 | 0.026 (3) | 0.054 (4) | 0.055 (4) | 0.013 (3) | −0.003 (3) | −0.015 (3) |
C133 | 0.029 (3) | 0.053 (5) | 0.060 (5) | 0.007 (3) | −0.006 (3) | −0.014 (4) |
N134 | 0.032 (3) | 0.062 (4) | 0.049 (4) | 0.008 (3) | −0.002 (3) | −0.014 (3) |
C135 | 0.026 (3) | 0.066 (5) | 0.060 (5) | 0.015 (3) | −0.007 (3) | −0.009 (4) |
N136 | 0.030 (3) | 0.068 (4) | 0.058 (4) | 0.017 (3) | −0.010 (3) | −0.018 (4) |
N141 | 0.046 (4) | 0.055 (4) | 0.069 (5) | 0.009 (3) | 0.006 (4) | −0.010 (4) |
C142 | 0.036 (4) | 0.067 (5) | 0.062 (5) | 0.016 (4) | 0.012 (4) | 0.002 (5) |
C143 | 0.042 (4) | 0.057 (5) | 0.064 (6) | 0.013 (4) | 0.001 (4) | −0.006 (4) |
C144 | 0.038 (4) | 0.052 (5) | 0.060 (5) | 0.017 (3) | −0.002 (4) | −0.008 (4) |
C145 | 0.046 (4) | 0.065 (6) | 0.075 (7) | 0.008 (4) | −0.003 (4) | 0.003 (5) |
C146 | 0.057 (5) | 0.075 (7) | 0.084 (8) | 0.005 (5) | −0.020 (5) | −0.018 (6) |
N151 | 0.041 (3) | 0.065 (5) | 0.062 (5) | 0.010 (3) | −0.008 (3) | 0.006 (4) |
C152 | 0.043 (4) | 0.056 (5) | 0.057 (5) | 0.020 (4) | 0.002 (4) | 0.008 (4) |
C153 | 0.045 (4) | 0.045 (5) | 0.054 (5) | 0.009 (4) | 0.003 (4) | −0.002 (4) |
C154 | 0.037 (4) | 0.057 (5) | 0.043 (4) | 0.013 (4) | −0.002 (3) | −0.005 (4) |
C155 | 0.059 (5) | 0.074 (6) | 0.065 (6) | 0.004 (5) | −0.007 (5) | 0.026 (5) |
C156 | 0.047 (5) | 0.082 (7) | 0.094 (8) | −0.003 (5) | −0.027 (5) | 0.025 (6) |
N161 | 0.057 (4) | 0.070 (5) | 0.049 (4) | 0.033 (4) | 0.001 (3) | 0.006 (4) |
C162 | 0.059 (5) | 0.086 (7) | 0.066 (7) | 0.024 (5) | −0.014 (5) | 0.014 (6) |
C163 | 0.051 (5) | 0.074 (7) | 0.084 (8) | 0.012 (5) | −0.012 (5) | 0.010 (6) |
C164 | 0.045 (4) | 0.052 (5) | 0.054 (5) | 0.021 (4) | −0.001 (4) | 0.000 (4) |
C165 | 0.052 (5) | 0.090 (7) | 0.058 (6) | 0.023 (5) | −0.011 (4) | 0.007 (5) |
C166 | 0.052 (5) | 0.082 (7) | 0.049 (5) | 0.022 (5) | 0.000 (4) | 0.011 (5) |
C171 | 0.040 (4) | 0.047 (5) | 0.054 (5) | 0.011 (4) | 0.000 (4) | 0.002 (4) |
N172 | 0.041 (3) | 0.049 (4) | 0.055 (4) | 0.014 (3) | −0.004 (3) | −0.007 (3) |
C173 | 0.037 (4) | 0.058 (5) | 0.047 (5) | 0.010 (4) | −0.001 (3) | −0.009 (4) |
N174 | 0.036 (3) | 0.059 (4) | 0.056 (4) | 0.010 (3) | −0.003 (3) | 0.009 (3) |
C175 | 0.040 (4) | 0.056 (5) | 0.058 (5) | 0.012 (4) | −0.007 (4) | −0.007 (4) |
N176 | 0.036 (3) | 0.054 (4) | 0.062 (5) | 0.011 (3) | −0.002 (3) | −0.004 (4) |
N201 | 0.036 (3) | 0.069 (5) | 0.071 (5) | 0.020 (3) | −0.007 (3) | −0.006 (4) |
C202 | 0.036 (4) | 0.081 (7) | 0.090 (7) | 0.018 (4) | 0.004 (4) | −0.003 (6) |
C203 | 0.039 (4) | 0.072 (6) | 0.081 (7) | 0.019 (4) | −0.002 (4) | −0.017 (5) |
C204 | 0.037 (4) | 0.071 (6) | 0.063 (6) | 0.020 (4) | 0.005 (4) | 0.005 (5) |
C205 | 0.038 (5) | 0.123 (9) | 0.118 (10) | 0.014 (5) | 0.011 (5) | −0.052 (8) |
C206 | 0.039 (5) | 0.115 (9) | 0.106 (9) | 0.008 (5) | 0.008 (5) | −0.045 (7) |
N211 | 0.059 (5) | 0.069 (5) | 0.131 (9) | 0.024 (4) | −0.039 (5) | −0.028 (6) |
C212 | 0.068 (6) | 0.092 (8) | 0.113 (9) | 0.046 (6) | −0.032 (6) | −0.033 (7) |
C213 | 0.053 (5) | 0.097 (7) | 0.084 (7) | 0.038 (5) | −0.015 (5) | −0.019 (6) |
C214 | 0.043 (4) | 0.065 (6) | 0.068 (6) | 0.016 (4) | −0.005 (4) | −0.005 (5) |
C215 | 0.040 (4) | 0.077 (7) | 0.109 (9) | 0.016 (4) | 0.009 (5) | −0.021 (6) |
C216 | 0.042 (5) | 0.100 (8) | 0.129 (11) | 0.024 (5) | −0.028 (6) | −0.023 (8) |
N221 | 0.033 (3) | 0.093 (6) | 0.057 (4) | 0.019 (4) | 0.000 (3) | 0.014 (4) |
C222 | 0.043 (4) | 0.091 (7) | 0.066 (6) | 0.027 (5) | 0.018 (4) | 0.010 (5) |
C223 | 0.039 (4) | 0.090 (7) | 0.058 (5) | 0.026 (4) | 0.002 (4) | 0.008 (5) |
C224 | 0.037 (4) | 0.086 (6) | 0.040 (4) | 0.022 (4) | 0.003 (3) | 0.007 (4) |
C225 | 0.043 (4) | 0.089 (7) | 0.057 (5) | 0.019 (4) | 0.005 (4) | −0.001 (5) |
C226 | 0.040 (4) | 0.102 (7) | 0.066 (6) | 0.024 (5) | 0.004 (4) | −0.014 (6) |
C231 | 0.034 (4) | 0.058 (5) | 0.060 (5) | 0.016 (4) | 0.004 (4) | 0.008 (4) |
N232 | 0.030 (3) | 0.075 (5) | 0.059 (4) | 0.018 (3) | 0.005 (3) | 0.006 (4) |
C233 | 0.029 (3) | 0.066 (5) | 0.051 (5) | 0.015 (3) | −0.001 (3) | 0.008 (4) |
N234 | 0.033 (3) | 0.077 (5) | 0.047 (4) | 0.015 (3) | 0.004 (3) | 0.008 (4) |
C235 | 0.045 (4) | 0.071 (6) | 0.059 (5) | 0.024 (4) | 0.000 (4) | 0.013 (5) |
N236 | 0.037 (3) | 0.075 (5) | 0.052 (4) | 0.021 (3) | −0.003 (3) | −0.002 (4) |
N241 | 0.045 (4) | 0.097 (6) | 0.051 (4) | 0.021 (4) | 0.012 (3) | 0.001 (4) |
C242 | 0.080 (7) | 0.117 (10) | 0.133 (12) | 0.052 (7) | 0.063 (8) | 0.054 (9) |
C243 | 0.072 (7) | 0.128 (11) | 0.121 (11) | 0.054 (7) | 0.062 (7) | 0.053 (9) |
C244 | 0.041 (4) | 0.062 (5) | 0.052 (5) | 0.009 (4) | 0.013 (4) | −0.007 (4) |
C245 | 0.061 (5) | 0.078 (7) | 0.064 (6) | 0.022 (5) | 0.025 (5) | 0.001 (5) |
C246 | 0.066 (6) | 0.099 (8) | 0.067 (7) | 0.036 (6) | 0.027 (5) | 0.007 (6) |
N251 | 0.031 (3) | 0.085 (5) | 0.035 (3) | 0.018 (3) | 0.000 (3) | −0.012 (3) |
C252 | 0.046 (4) | 0.059 (5) | 0.047 (5) | 0.018 (4) | 0.004 (3) | 0.000 (4) |
C253 | 0.044 (4) | 0.061 (5) | 0.042 (4) | 0.020 (4) | 0.009 (3) | 0.002 (4) |
C254 | 0.035 (4) | 0.070 (5) | 0.035 (4) | 0.017 (4) | 0.001 (3) | −0.011 (4) |
C255 | 0.039 (4) | 0.075 (6) | 0.045 (5) | 0.022 (4) | 0.005 (3) | −0.002 (4) |
C256 | 0.052 (4) | 0.077 (6) | 0.046 (5) | 0.033 (4) | 0.010 (4) | 0.001 (4) |
N261 | 0.071 (6) | 0.068 (7) | 0.198 (15) | 0.030 (5) | 0.000 (8) | −0.037 (8) |
C262 | 0.150 (14) | 0.065 (10) | 0.24 (2) | 0.028 (9) | 0.131 (16) | 0.001 (11) |
C263 | 0.147 (12) | 0.082 (8) | 0.187 (16) | 0.058 (8) | 0.110 (12) | 0.004 (9) |
C264 | 0.034 (4) | 0.068 (6) | 0.080 (7) | 0.013 (4) | 0.012 (4) | −0.019 (5) |
C265 | 0.040 (4) | 0.083 (7) | 0.070 (7) | 0.025 (5) | −0.020 (4) | −0.012 (6) |
C266 | 0.077 (7) | 0.074 (8) | 0.125 (11) | 0.023 (6) | −0.057 (7) | −0.012 (7) |
C271 | 0.040 (4) | 0.063 (6) | 0.045 (5) | 0.008 (4) | 0.011 (3) | −0.009 (4) |
N272 | 0.037 (3) | 0.060 (4) | 0.047 (4) | 0.012 (3) | 0.011 (3) | −0.009 (3) |
C273 | 0.030 (3) | 0.065 (6) | 0.052 (5) | 0.010 (4) | 0.003 (3) | −0.019 (4) |
N274 | 0.034 (3) | 0.065 (4) | 0.046 (4) | 0.017 (3) | 0.006 (3) | −0.011 (3) |
C275 | 0.034 (4) | 0.052 (5) | 0.058 (5) | 0.010 (3) | 0.002 (4) | −0.014 (4) |
N276 | 0.038 (3) | 0.055 (4) | 0.056 (4) | 0.010 (3) | 0.014 (3) | −0.009 (4) |
I11A | 0.0324 (14) | 0.067 (3) | 0.0584 (15) | 0.0254 (14) | −0.0036 (9) | −0.0099 (14) |
I12A | 0.0338 (12) | 0.085 (2) | 0.0391 (17) | 0.0147 (13) | 0.0054 (9) | 0.007 (2) |
I21A | 0.059 (2) | 0.063 (2) | 0.061 (2) | 0.0024 (12) | 0.0269 (14) | 0.0175 (16) |
I22A | 0.060 (2) | 0.081 (3) | 0.076 (3) | 0.0388 (17) | 0.0104 (15) | 0.002 (2) |
Zn3A | 0.0344 (12) | 0.0661 (19) | 0.0369 (15) | 0.0222 (11) | 0.0031 (10) | 0.0055 (11) |
I31A | 0.0592 (10) | 0.1142 (16) | 0.0528 (10) | 0.0462 (10) | 0.0017 (7) | −0.0178 (9) |
I32A | 0.0349 (6) | 0.0745 (12) | 0.0653 (12) | 0.0141 (6) | 0.0047 (5) | 0.0224 (7) |
I41A | 0.0591 (10) | 0.0703 (11) | 0.0475 (9) | 0.0308 (8) | 0.0137 (7) | 0.0166 (7) |
I42A | 0.0379 (8) | 0.0682 (11) | 0.0590 (11) | 0.0119 (7) | 0.0029 (6) | 0.0124 (9) |
Zn5A | 0.060 (3) | 0.068 (7) | 0.113 (9) | 0.012 (3) | −0.028 (4) | −0.034 (5) |
I51A | 0.0489 (13) | 0.120 (3) | 0.158 (6) | 0.0337 (16) | −0.024 (2) | −0.083 (4) |
I52A | 0.086 (3) | 0.0924 (18) | 0.0861 (19) | 0.0075 (17) | −0.027 (2) | 0.0106 (14) |
I61A | 0.0467 (12) | 0.1420 (19) | 0.0782 (14) | 0.0342 (15) | −0.0089 (9) | −0.028 (2) |
I62A | 0.0844 (16) | 0.1066 (19) | 0.0927 (17) | 0.0653 (12) | 0.0299 (14) | 0.0224 (18) |
I11B | 0.0583 (14) | 0.105 (4) | 0.0511 (12) | 0.0514 (18) | −0.0118 (10) | −0.020 (2) |
I12B | 0.0478 (15) | 0.113 (3) | 0.071 (2) | −0.0021 (15) | 0.0125 (13) | −0.0402 (18) |
I21B | 0.152 (4) | 0.103 (2) | 0.151 (4) | 0.0030 (17) | 0.082 (3) | −0.038 (2) |
I22B | 0.0672 (18) | 0.164 (4) | 0.223 (6) | 0.068 (2) | −0.033 (2) | −0.116 (5) |
Zn3B | 0.060 (5) | 0.200 (12) | 0.075 (6) | 0.081 (7) | 0.006 (4) | 0.021 (7) |
I31B | 0.145 (6) | 0.242 (11) | 0.096 (3) | 0.146 (8) | 0.051 (4) | 0.029 (4) |
I32B | 0.0415 (14) | 0.179 (8) | 0.178 (7) | 0.020 (3) | −0.003 (3) | 0.099 (7) |
I41B | 0.112 (5) | 0.129 (5) | 0.105 (5) | 0.084 (4) | −0.030 (3) | −0.031 (4) |
I42B | 0.042 (2) | 0.092 (4) | 0.131 (6) | 0.040 (3) | −0.005 (2) | −0.034 (3) |
Zn5B | 0.126 (14) | 0.055 (7) | 0.17 (2) | 0.042 (9) | −0.107 (15) | −0.029 (10) |
I51B | 0.0462 (14) | 0.089 (3) | 0.132 (10) | 0.0195 (17) | −0.023 (3) | −0.055 (5) |
I52B | 0.123 (10) | 0.075 (2) | 0.077 (3) | 0.034 (3) | −0.030 (4) | −0.0039 (17) |
I61B | 0.0465 (16) | 0.212 (5) | 0.065 (2) | −0.009 (2) | −0.0011 (13) | 0.053 (3) |
I62B | 0.080 (3) | 0.178 (6) | 0.125 (5) | 0.085 (3) | 0.067 (3) | 0.088 (4) |
Zn5C | 0.065 (5) | 0.080 (9) | 0.107 (8) | 0.045 (5) | −0.048 (6) | −0.053 (7) |
I51C | 0.0474 (13) | 0.114 (3) | 0.120 (5) | 0.0329 (15) | −0.021 (2) | −0.049 (3) |
I52C | 0.143 (6) | 0.103 (3) | 0.101 (4) | 0.061 (4) | −0.042 (4) | −0.029 (3) |
C301 | 0.099 (10) | 0.214 (18) | 0.135 (14) | 0.061 (12) | 0.039 (10) | 0.052 (14) |
C302 | 0.082 (8) | 0.173 (15) | 0.157 (16) | 0.065 (10) | 0.028 (10) | 0.062 (13) |
C303 | 0.095 (9) | 0.165 (15) | 0.142 (15) | 0.058 (10) | 0.045 (10) | 0.079 (13) |
C304 | 0.118 (12) | 0.22 (2) | 0.165 (19) | 0.078 (14) | 0.061 (13) | 0.103 (17) |
C305 | 0.091 (11) | 0.33 (3) | 0.20 (2) | 0.097 (17) | 0.046 (13) | 0.14 (2) |
C306 | 0.116 (12) | 0.28 (2) | 0.146 (15) | 0.058 (14) | 0.051 (11) | 0.112 (16) |
C307 | 0.064 (7) | 0.223 (17) | 0.178 (16) | 0.036 (10) | 0.036 (9) | 0.117 (14) |
C308 | 0.061 (7) | 0.200 (16) | 0.192 (17) | 0.018 (10) | 0.035 (9) | 0.106 (15) |
C309 | 0.178 (18) | 0.26 (2) | 0.141 (16) | 0.01 (2) | 0.082 (15) | 0.005 (18) |
O310 | 0.134 (9) | 0.264 (16) | 0.085 (7) | 0.022 (11) | 0.025 (7) | 0.048 (9) |
O311 | 0.29 (2) | 0.24 (2) | 0.32 (3) | 0.151 (18) | 0.13 (2) | 0.065 (19) |
C312 | 0.20 (2) | 0.38 (4) | 0.19 (3) | −0.16 (3) | −0.08 (2) | 0.10 (3) |
C313 | 0.085 (11) | 0.23 (2) | 0.27 (3) | 0.017 (14) | 0.068 (14) | 0.12 (2) |
O314 | 0.079 (6) | 0.225 (16) | 0.189 (14) | −0.016 (8) | 0.000 (8) | 0.110 (13) |
O315 | 0.074 (6) | 0.34 (2) | 0.34 (2) | 0.021 (9) | 0.056 (10) | 0.223 (19) |
C316 | 0.138 (15) | 0.18 (2) | 0.28 (3) | −0.074 (15) | −0.019 (18) | 0.10 (2) |
C401 | 0.090 (14) | 0.107 (18) | 0.113 (19) | 0.029 (14) | 0.028 (14) | 0.050 (15) |
C402 | 0.14 (2) | 0.13 (2) | 0.11 (2) | 0.022 (18) | −0.003 (17) | 0.052 (17) |
C403 | 0.19 (2) | 0.11 (2) | 0.091 (19) | 0.017 (19) | −0.024 (18) | 0.013 (17) |
C404 | 0.16 (2) | 0.065 (14) | 0.073 (16) | 0.014 (15) | −0.002 (16) | 0.013 (12) |
C405 | 0.102 (17) | 0.14 (2) | 0.099 (19) | 0.000 (17) | 0.043 (16) | −0.003 (17) |
C406 | 0.113 (17) | 0.128 (19) | 0.15 (2) | 0.054 (16) | 0.052 (17) | 0.008 (18) |
C407 | 0.13 (2) | 0.15 (2) | 0.15 (2) | 0.051 (19) | 0.02 (2) | 0.04 (2) |
C408 | 0.110 (17) | 0.18 (2) | 0.087 (18) | 0.022 (17) | 0.027 (15) | 0.023 (18) |
C409 | 0.092 (17) | 0.15 (2) | 0.13 (2) | 0.044 (17) | 0.035 (17) | 0.06 (2) |
O410 | 0.130 (19) | 0.17 (2) | 0.17 (3) | 0.034 (18) | 0.011 (19) | 0.03 (2) |
O411 | 0.14 (2) | 0.19 (3) | 0.16 (3) | −0.063 (19) | 0.008 (19) | 0.08 (2) |
C412 | 0.079 (17) | 0.15 (3) | 0.13 (3) | 0.049 (19) | 0.014 (18) | 0.01 (2) |
C413 | 0.11 (2) | 0.21 (3) | 0.12 (2) | −0.03 (2) | −0.02 (2) | 0.05 (3) |
O414 | 0.118 (16) | 0.22 (3) | 0.135 (19) | −0.018 (18) | −0.051 (15) | 0.08 (2) |
O415 | 0.091 (17) | 0.38 (5) | 0.17 (3) | 0.07 (3) | 0.049 (19) | 0.01 (3) |
C416 | 0.11 (2) | 0.25 (5) | 0.11 (3) | 0.03 (3) | 0.03 (2) | 0.06 (3) |
C501 | 0.17 (2) | 0.22 (3) | 0.17 (3) | 0.11 (2) | −0.01 (2) | 0.03 (2) |
C502 | 0.111 (18) | 0.21 (3) | 0.18 (3) | 0.095 (19) | −0.019 (18) | −0.02 (2) |
C503 | 0.17 (2) | 0.22 (2) | 0.17 (2) | 0.123 (19) | −0.045 (18) | 0.04 (2) |
C504 | 0.18 (2) | 0.21 (2) | 0.15 (2) | 0.10 (2) | −0.012 (19) | 0.065 (19) |
C505 | 0.18 (2) | 0.21 (2) | 0.14 (2) | 0.09 (2) | 0.066 (18) | 0.063 (19) |
C506 | 0.131 (18) | 0.21 (2) | 0.12 (2) | 0.131 (18) | 0.025 (15) | 0.050 (18) |
C507 | 0.113 (16) | 0.21 (2) | 0.15 (2) | 0.108 (17) | 0.008 (15) | 0.013 (18) |
C508 | 0.177 (19) | 0.20 (2) | 0.121 (18) | 0.112 (17) | 0.006 (16) | 0.078 (16) |
C509 | 0.17 (2) | 0.20 (2) | 0.23 (3) | 0.128 (18) | −0.13 (2) | −0.16 (2) |
O510 | 0.096 (11) | 0.175 (16) | 0.24 (2) | 0.067 (11) | −0.079 (14) | −0.133 (16) |
O511 | 0.25 (3) | 0.28 (3) | 0.29 (3) | 0.20 (2) | −0.18 (2) | −0.19 (3) |
C512 | 0.101 (18) | 0.18 (2) | 0.22 (3) | 0.081 (17) | −0.04 (2) | −0.14 (2) |
C513 | 0.24 (3) | 0.26 (3) | 0.12 (2) | 0.08 (3) | 0.08 (2) | 0.06 (3) |
O514 | 0.20 (2) | 0.34 (3) | 0.095 (14) | 0.17 (2) | 0.047 (15) | 0.05 (2) |
O515 | 0.32 (4) | 0.48 (7) | 0.50 (8) | 0.24 (5) | 0.27 (5) | 0.39 (7) |
C516 | 0.25 (4) | 0.50 (6) | 0.07 (2) | 0.23 (4) | 0.05 (3) | 0.01 (3) |
C601 | 0.232 (17) | 0.120 (11) | 0.085 (10) | 0.066 (11) | 0.015 (11) | 0.029 (9) |
C602 | 0.36 (3) | 0.128 (13) | 0.059 (9) | 0.085 (16) | 0.009 (14) | 0.018 (10) |
C603 | 0.39 (3) | 0.130 (15) | 0.089 (13) | 0.042 (18) | −0.016 (17) | 0.023 (13) |
C604 | 0.27 (2) | 0.20 (2) | 0.128 (17) | 0.042 (18) | 0.043 (16) | 0.055 (17) |
C65A | 0.29 (2) | 0.086 (12) | 0.066 (12) | 0.105 (13) | −0.010 (14) | 0.008 (10) |
O66A | 0.29 (2) | 0.133 (12) | 0.095 (12) | 0.083 (14) | 0.012 (14) | −0.007 (11) |
O67A | 0.40 (3) | 0.125 (11) | 0.042 (7) | 0.165 (14) | 0.000 (11) | −0.001 (7) |
C68A | 0.35 (3) | 0.17 (2) | 0.11 (2) | 0.18 (2) | −0.01 (2) | 0.03 (2) |
C65B | 0.23 (2) | 0.049 (14) | 0.052 (16) | 0.078 (16) | −0.014 (18) | −0.019 (14) |
O66B | 0.25 (2) | 0.067 (14) | 0.083 (18) | 0.114 (14) | −0.022 (18) | −0.007 (14) |
O67B | 0.12 (2) | 0.13 (2) | 0.10 (2) | 0.068 (19) | 0.023 (18) | −0.01 (2) |
C68B | 0.22 (3) | 0.17 (3) | 0.07 (3) | 0.17 (3) | 0.02 (3) | −0.01 (3) |
C701 | 0.27 (3) | 0.119 (17) | 0.064 (13) | 0.142 (17) | 0.022 (17) | 0.026 (13) |
C702 | 0.24 (3) | 0.16 (2) | 0.073 (15) | 0.129 (19) | 0.019 (18) | −0.009 (16) |
C703 | 0.22 (2) | 0.16 (2) | 0.069 (14) | 0.123 (19) | 0.001 (17) | 0.008 (15) |
C704 | 0.24 (3) | 0.134 (19) | 0.057 (14) | 0.131 (18) | 0.002 (17) | 0.015 (14) |
C705 | 0.23 (2) | 0.157 (19) | 0.045 (11) | 0.134 (18) | 0.019 (15) | 0.005 (13) |
C706 | 0.25 (3) | 0.135 (19) | 0.075 (15) | 0.118 (19) | 0.019 (18) | 0.016 (15) |
C707 | 0.23 (2) | 0.17 (2) | 0.092 (16) | 0.133 (19) | 0.000 (18) | 0.024 (17) |
C708 | 0.23 (2) | 0.141 (19) | 0.064 (14) | 0.127 (17) | 0.008 (18) | 0.001 (15) |
C709 | 0.29 (3) | 0.12 (2) | 0.075 (17) | 0.14 (2) | 0.02 (2) | 0.003 (17) |
O710 | 0.34 (4) | 0.137 (18) | 0.064 (12) | 0.12 (2) | 0.020 (18) | 0.043 (13) |
O711 | 0.32 (4) | 0.18 (3) | 0.064 (14) | 0.02 (3) | 0.03 (2) | 0.042 (16) |
C712 | 0.33 (6) | 0.15 (3) | 0.12 (3) | 0.17 (4) | 0.01 (4) | 0.04 (3) |
C713 | 0.15 (2) | 0.16 (2) | 0.086 (17) | 0.085 (19) | 0.060 (17) | 0.012 (17) |
O714 | 0.160 (18) | 0.157 (17) | 0.142 (18) | 0.026 (14) | 0.028 (15) | −0.054 (15) |
O715 | 0.114 (16) | 0.26 (3) | 0.14 (2) | −0.01 (2) | 0.048 (15) | −0.01 (2) |
C716 | 0.31 (5) | 0.15 (3) | 0.26 (5) | −0.02 (3) | 0.17 (4) | −0.04 (3) |
C90A | 0.40 (4) | 0.31 (4) | 0.42 (5) | 0.22 (4) | −0.04 (4) | 0.12 (4) |
C91A | 0.38 (4) | 0.26 (4) | 0.41 (5) | 0.19 (3) | −0.02 (4) | 0.17 (3) |
C92A | 0.42 (4) | 0.28 (4) | 0.43 (5) | 0.23 (3) | −0.03 (4) | 0.12 (4) |
C93A | 0.44 (4) | 0.32 (4) | 0.43 (5) | 0.22 (4) | −0.04 (4) | 0.12 (4) |
C94A | 0.41 (4) | 0.32 (4) | 0.42 (5) | 0.23 (4) | −0.03 (4) | 0.10 (4) |
C95A | 0.38 (4) | 0.26 (4) | 0.40 (5) | 0.21 (4) | −0.06 (4) | 0.07 (3) |
C90B | 0.08 (2) | 0.12 (2) | 0.13 (3) | −0.002 (19) | 0.02 (2) | 0.02 (2) |
C91B | 0.13 (3) | 0.14 (3) | 0.13 (3) | 0.01 (2) | 0.00 (2) | −0.01 (2) |
C92B | 0.12 (2) | 0.07 (2) | 0.12 (2) | 0.059 (17) | 0.00 (2) | 0.045 (18) |
C93B | 0.084 (19) | 0.08 (2) | 0.12 (2) | 0.034 (16) | 0.028 (18) | −0.004 (19) |
C94B | 0.046 (14) | 0.10 (2) | 0.09 (2) | 0.035 (14) | −0.003 (14) | −0.042 (17) |
C95B | 0.057 (16) | 0.11 (2) | 0.13 (2) | 0.028 (15) | 0.042 (17) | 0.02 (2) |
C90E | 0.35 (4) | 0.48 (5) | 0.33 (4) | 0.10 (4) | −0.02 (4) | 0.06 (4) |
C91E | 0.30 (4) | 0.46 (5) | 0.33 (5) | 0.11 (4) | 0.00 (4) | 0.11 (4) |
C92E | 0.29 (4) | 0.43 (5) | 0.31 (4) | 0.10 (4) | −0.01 (3) | 0.15 (4) |
C93E | 0.20 (3) | 0.39 (4) | 0.28 (4) | 0.12 (3) | −0.05 (3) | 0.16 (4) |
C94E | 0.19 (3) | 0.41 (4) | 0.32 (4) | 0.12 (3) | −0.06 (3) | 0.10 (4) |
C95E | 0.31 (4) | 0.45 (5) | 0.34 (4) | 0.11 (4) | −0.06 (4) | 0.08 (4) |
C90D | 0.41 (4) | 0.51 (4) | 0.37 (4) | 0.14 (4) | 0.03 (4) | 0.03 (4) |
C91D | 0.37 (4) | 0.51 (4) | 0.29 (4) | 0.11 (4) | 0.07 (4) | 0.03 (4) |
C92D | 0.35 (4) | 0.52 (4) | 0.29 (4) | 0.10 (4) | 0.04 (4) | 0.03 (4) |
C93D | 0.39 (4) | 0.52 (4) | 0.30 (4) | 0.08 (4) | 0.01 (4) | 0.05 (4) |
C94D | 0.41 (4) | 0.47 (4) | 0.34 (4) | 0.15 (4) | −0.01 (4) | 0.05 (4) |
C95D | 0.43 (5) | 0.48 (4) | 0.40 (4) | 0.17 (4) | 0.00 (4) | 0.04 (4) |
C90C | 1.08 (10) | 1.01 (10) | 1.02 (10) | 0.39 (6) | 0.03 (5) | 0.14 (5) |
C91C | 1.08 (10) | 1.01 (10) | 1.03 (10) | 0.40 (6) | 0.04 (5) | 0.13 (5) |
C92C | 1.08 (10) | 1.00 (10) | 1.03 (10) | 0.39 (6) | 0.02 (5) | 0.13 (5) |
C93C | 1.08 (10) | 0.99 (10) | 1.02 (10) | 0.38 (6) | 0.02 (5) | 0.13 (5) |
C94C | 1.07 (10) | 1.00 (10) | 1.02 (10) | 0.37 (6) | 0.01 (5) | 0.15 (5) |
C95C | 1.08 (10) | 1.01 (10) | 1.02 (10) | 0.38 (5) | 0.02 (5) | 0.15 (5) |
Zn1—N101 | 2.068 (6) | C307—H307 | 1.0000 |
Zn1—N251i | 2.090 (6) | C308—C313 | 1.43 (3) |
Zn1—I11A | 2.362 (10) | C309—O311 | 1.22 (4) |
Zn1—I12B | 2.461 (8) | C309—O310 | 1.35 (3) |
Zn1—I12A | 2.606 (6) | O310—C312 | 1.58 (3) |
Zn1—I11B | 2.674 (13) | C312—H31A | 0.9800 |
Zn2—N111 | 2.066 (7) | C312—H31B | 0.9800 |
Zn2—N141 | 2.079 (7) | C312—H31C | 0.9800 |
Zn2—I21B | 2.477 (5) | C313—O315 | 1.199 (18) |
Zn2—I22B | 2.537 (4) | C313—O314 | 1.37 (3) |
Zn2—I21A | 2.551 (3) | O314—C316 | 1.50 (3) |
Zn2—I22A | 2.557 (4) | C316—H31D | 0.9800 |
Zn4—N201 | 2.060 (7) | C316—H31E | 0.9800 |
Zn4—N151 | 2.082 (7) | C316—H31F | 0.9800 |
Zn4—I42B | 2.416 (11) | C401—C409 | 1.45 (5) |
Zn4—I41A | 2.521 (3) | C401—C404 | 1.56 (3) |
Zn4—I41B | 2.537 (10) | C401—C406 | 1.61 (4) |
Zn4—I42A | 2.567 (3) | C401—C402 | 1.68 (4) |
Zn6—N241 | 2.068 (8) | C402—C403 | 1.52 (4) |
Zn6—N221 | 2.072 (6) | C402—C407 | 1.54 (3) |
Zn6—I61B | 2.395 (10) | C402—H402 | 1.0000 |
Zn6—I62A | 2.453 (6) | C403—C404 | 1.62 (3) |
Zn6—I61A | 2.614 (4) | C403—C408 | 1.70 (4) |
Zn6—I62B | 2.730 (14) | C403—H403 | 1.0000 |
N101—C106 | 1.313 (11) | C404—C405 | 1.55 (4) |
N101—C102 | 1.346 (11) | C404—H404 | 1.0000 |
C102—C103 | 1.372 (12) | C405—C406 | 1.55 (3) |
C102—H102 | 0.9500 | C405—C408 | 1.67 (4) |
C103—C104 | 1.379 (12) | C405—H405 | 1.0000 |
C103—H103 | 0.9500 | C406—C407 | 1.64 (5) |
C104—C105 | 1.363 (11) | C406—H406 | 1.0000 |
C104—C131 | 1.477 (10) | C407—C408 | 1.63 (4) |
C105—C106 | 1.404 (11) | C407—H407 | 1.0000 |
C105—H105 | 0.9500 | C408—C413 | 1.27 (5) |
C106—H106 | 0.9500 | C409—O411 | 1.14 (3) |
N111—C112 | 1.322 (12) | C409—O410 | 1.43 (4) |
N111—C116 | 1.351 (12) | O410—C412 | 1.42 (4) |
C112—C113 | 1.375 (12) | C412—H41A | 0.9800 |
C112—H112 | 0.9500 | C412—H41B | 0.9800 |
C113—C114 | 1.382 (11) | C412—H41C | 0.9800 |
C113—H113 | 0.9500 | C413—O415 | 1.30 (3) |
C114—C115 | 1.377 (12) | C413—O414 | 1.38 (4) |
C114—C133 | 1.483 (11) | O414—C416 | 1.64 (4) |
C115—C116 | 1.383 (12) | C416—H41D | 0.9800 |
C115—H115 | 0.9500 | C416—H41E | 0.9800 |
C116—H116 | 0.9500 | C416—H41F | 0.9800 |
N121—C126 | 1.300 (13) | C501—C504 | 1.48 (5) |
N121—C122 | 1.306 (12) | C501—C509 | 1.48 (6) |
N121—Zn3B | 2.068 (15) | C501—C502 | 1.58 (6) |
N121—Zn3A | 2.072 (9) | C501—C506 | 1.65 (4) |
C122—C123 | 1.395 (12) | C502—C507 | 1.55 (4) |
C122—H122 | 0.9500 | C502—C503 | 1.68 (5) |
C123—C124 | 1.386 (13) | C502—H502 | 1.0000 |
C123—H123 | 0.9500 | C503—C508 | 1.49 (4) |
C124—C125 | 1.339 (11) | C503—C504 | 1.56 (2) |
C124—C135 | 1.490 (10) | C503—H503 | 1.0000 |
C125—C126 | 1.417 (12) | C504—C505 | 1.59 (5) |
C125—H125 | 0.9500 | C504—H504 | 1.0000 |
C126—H126 | 0.9500 | C505—C506 | 1.49 (4) |
C131—N132 | 1.325 (10) | C505—C508 | 1.67 (6) |
C131—N136 | 1.346 (10) | C505—H505 | 1.0000 |
N132—C133 | 1.333 (9) | C506—C507 | 1.54 (5) |
C133—N134 | 1.355 (10) | C506—H506 | 1.0000 |
N134—C135 | 1.320 (10) | C507—C508 | 1.58 (4) |
C135—N136 | 1.342 (10) | C507—H507 | 1.0000 |
N141—C142 | 1.301 (11) | C508—C513 | 1.36 (5) |
N141—C146 | 1.318 (13) | C509—O511 | 1.22 (3) |
C142—C143 | 1.389 (11) | C509—O510 | 1.38 (3) |
C142—H142 | 0.9500 | O510—C512 | 1.50 (3) |
C143—C144 | 1.364 (12) | C512—H51A | 0.9800 |
C143—H143 | 0.9500 | C512—H51B | 0.9800 |
C144—C145 | 1.357 (13) | C512—H51C | 0.9800 |
C144—C171 | 1.475 (11) | C513—O515 | 1.23 (3) |
C145—C146 | 1.413 (13) | C513—O514 | 1.40 (4) |
C145—H145 | 0.9500 | O514—C516 | 1.49 (3) |
C146—H146 | 0.9500 | C516—H51D | 0.9800 |
N151—C156 | 1.318 (12) | C516—H51E | 0.9800 |
N151—C152 | 1.341 (10) | C516—H51F | 0.9800 |
C152—C153 | 1.390 (11) | C601—C65A | 1.46 (3) |
C152—H152 | 0.9500 | C601—C604 | 1.58 (3) |
C153—C154 | 1.363 (11) | C601—C602 | 1.59 (3) |
C153—H153 | 0.9500 | C601—C603vii | 1.60 (3) |
C154—C155 | 1.376 (11) | C601—C65B | 1.66 (5) |
C154—C173 | 1.496 (11) | C602—C604vii | 1.47 (3) |
C155—C156 | 1.373 (13) | C602—C603 | 1.54 (3) |
C155—H155 | 0.9500 | C602—H602 | 1.0000 |
C156—H156 | 0.9500 | C603—C604 | 1.39 (4) |
N161—C166 | 1.320 (11) | C603—C601vii | 1.60 (3) |
N161—C162 | 1.325 (12) | C603—H603 | 1.0000 |
N161—Zn3Bii | 2.037 (15) | C604—C602vii | 1.47 (3) |
N161—Zn3Aii | 2.065 (9) | C604—H604 | 1.0000 |
C162—C163 | 1.382 (13) | C65A—O67A | 1.19 (2) |
C162—H162 | 0.9500 | C65A—O66A | 1.33 (3) |
C163—C164 | 1.372 (13) | O66A—C68A | 1.43 (3) |
C163—H163 | 0.9500 | C68A—H61A | 0.9800 |
C164—C165 | 1.360 (12) | C68A—H61B | 0.9800 |
C164—C175 | 1.466 (12) | C68A—H61C | 0.9800 |
C165—C166 | 1.367 (12) | C65B—O67B | 1.20 (3) |
C165—H165 | 0.9500 | C65B—O66B | 1.35 (3) |
C166—H166 | 0.9500 | O66B—C68B | 1.44 (3) |
C171—N176 | 1.316 (10) | C68B—H68A | 0.9800 |
C171—N172 | 1.341 (10) | C68B—H68B | 0.9800 |
N172—C173 | 1.358 (10) | C68B—H68C | 0.9800 |
C173—N174 | 1.315 (10) | C701—C709 | 1.45 (5) |
N174—C175 | 1.358 (10) | C701—C704 | 1.56 (3) |
C175—N176 | 1.369 (10) | C701—C706 | 1.61 (4) |
N201—C202 | 1.310 (11) | C701—C702 | 1.67 (4) |
N201—C206 | 1.351 (11) | C702—C707 | 1.54 (3) |
C202—C203 | 1.398 (13) | C702—C703 | 1.54 (4) |
C202—H202 | 0.9500 | C702—H702 | 1.0000 |
C203—C204 | 1.365 (11) | C703—C704 | 1.62 (3) |
C203—H203 | 0.9500 | C703—C708 | 1.70 (4) |
C204—C205 | 1.389 (13) | C703—H703 | 1.0000 |
C204—C231 | 1.461 (12) | C704—C705 | 1.54 (4) |
C205—C206 | 1.363 (14) | C704—H704 | 1.0000 |
C205—H205 | 0.9500 | C705—C706 | 1.55 (3) |
C206—H206 | 0.9500 | C705—C708 | 1.67 (4) |
N211—C216 | 1.338 (15) | C705—H705 | 1.0000 |
N211—C212 | 1.340 (12) | C706—C707 | 1.64 (4) |
N211—Zn5C | 1.975 (18) | C706—H706 | 1.0000 |
N211—Zn5B | 2.14 (3) | C707—C708 | 1.64 (4) |
N211—Zn5A | 2.14 (2) | C707—H707 | 1.0000 |
C212—C213 | 1.383 (14) | C708—C713 | 1.27 (5) |
C212—H212 | 0.9500 | C709—O711 | 1.14 (3) |
C213—C214 | 1.407 (13) | C709—O710 | 1.43 (4) |
C213—H213 | 0.9500 | O710—C712 | 1.43 (4) |
C214—C215 | 1.390 (12) | C712—H71A | 0.9800 |
C214—C235 | 1.469 (12) | C712—H71B | 0.9800 |
C215—C216 | 1.367 (14) | C712—H71C | 0.9800 |
C215—H215 | 0.9500 | C713—O715 | 1.31 (3) |
C216—H216 | 0.9500 | C713—O714 | 1.42 (3) |
N221—C226 | 1.335 (12) | O714—C716 | 1.66 (4) |
N221—C222 | 1.350 (12) | C716—H71D | 0.9800 |
C222—C223 | 1.390 (11) | C716—H71E | 0.9800 |
C222—H222 | 0.9500 | C716—H71F | 0.9800 |
C223—C224 | 1.390 (12) | C90A—C91A | 1.55 (2) |
C223—H223 | 0.9500 | C90A—C95A | 1.55 (2) |
C224—C225 | 1.395 (12) | C90A—H90A | 0.9900 |
C224—C233 | 1.506 (10) | C90A—H90B | 0.9900 |
C225—C226 | 1.366 (11) | C91A—C92A | 1.55 (2) |
C225—H225 | 0.9500 | C91A—H91A | 0.9900 |
C226—H226 | 0.9500 | C91A—H91B | 0.9900 |
C231—N236 | 1.325 (10) | C92A—C93A | 1.54 (2) |
C231—N232 | 1.349 (9) | C92A—H92A | 0.9900 |
N232—C233 | 1.310 (11) | C92A—H92B | 0.9900 |
C233—N234 | 1.334 (10) | C93A—C94A | 1.56 (2) |
N234—C235 | 1.321 (10) | C93A—H93A | 0.9900 |
C235—N236 | 1.354 (11) | C93A—H93B | 0.9900 |
N241—C246 | 1.346 (13) | C94A—C95A | 1.54 (2) |
N241—C242 | 1.370 (12) | C94A—H94A | 0.9900 |
C242—C243 | 1.370 (14) | C94A—H94B | 0.9900 |
C242—H242 | 0.9500 | C95A—H95A | 0.9900 |
C243—C244 | 1.396 (15) | C95A—H95B | 0.9900 |
C243—H243 | 0.9500 | C90B—C95B | 1.530 (19) |
C244—C245 | 1.369 (11) | C90B—C91B | 1.536 (19) |
C244—C271 | 1.466 (12) | C90B—H90C | 0.9900 |
C245—C246 | 1.336 (13) | C90B—H90D | 0.9900 |
C245—H245 | 0.9500 | C91B—C92B | 1.525 (19) |
C246—H246 | 0.9500 | C91B—H91C | 0.9900 |
N251—C256 | 1.325 (10) | C91B—H91D | 0.9900 |
N251—C252 | 1.356 (11) | C92B—C93B | 1.523 (19) |
N251—Zn1iii | 2.090 (6) | C92B—H92C | 0.9900 |
C252—C253 | 1.381 (11) | C92B—H92D | 0.9900 |
C252—H252 | 0.9500 | C93B—C94B | 1.536 (19) |
C253—C254 | 1.363 (11) | C93B—H93C | 0.9900 |
C253—H253 | 0.9500 | C93B—H93D | 0.9900 |
C254—C255 | 1.404 (12) | C94B—C95B | 1.569 (19) |
C254—C273 | 1.494 (10) | C94B—H94C | 0.9900 |
C255—C256 | 1.380 (11) | C94B—H94D | 0.9900 |
C255—H255 | 0.9500 | C95B—H95C | 0.9900 |
C256—H256 | 0.9500 | C95B—H95D | 0.9900 |
N261—C262 | 1.30 (2) | C90E—C91E | 1.55 (2) |
N261—C266 | 1.305 (18) | C90E—C95E | 1.57 (2) |
N261—Zn5Civ | 2.018 (19) | C90E—H90G | 0.9900 |
N261—Zn5Biv | 2.07 (3) | C90E—H90H | 0.9900 |
N261—Zn5Aiv | 2.17 (2) | C91E—C92E | 1.55 (2) |
C262—C263 | 1.40 (2) | C91E—H91G | 0.9900 |
C262—Zn5Civ | 2.58 (3) | C91E—H91H | 0.9900 |
C262—H262 | 0.9500 | C92E—C93E | 1.53 (2) |
C263—C264 | 1.380 (14) | C92E—H92G | 0.9900 |
C263—H263 | 0.9500 | C92E—H92H | 0.9900 |
C264—C265 | 1.334 (14) | C93E—C94E | 1.52 (2) |
C264—C275 | 1.518 (14) | C93E—H93G | 0.9900 |
C265—C266 | 1.400 (15) | C93E—H93H | 0.9900 |
C265—H265 | 0.9500 | C94E—C95E | 1.57 (2) |
C266—H266 | 0.9500 | C94E—H94G | 0.9900 |
C271—N276 | 1.308 (11) | C94E—H94H | 0.9900 |
C271—N272 | 1.352 (10) | C95E—H95G | 0.9900 |
N272—C273 | 1.324 (11) | C95E—H95H | 0.9900 |
C273—N274 | 1.340 (11) | C90D—C91D | 1.55 (2) |
N274—C275 | 1.338 (9) | C90D—C95D | 1.55 (2) |
C275—N276 | 1.327 (10) | C90D—H90K | 0.9900 |
Zn3A—N161v | 2.065 (9) | C90D—H90L | 0.9900 |
Zn3A—I32A | 2.521 (5) | C91D—C92D | 1.56 (2) |
Zn3A—I31A | 2.528 (5) | C91D—H91K | 0.9900 |
Zn5A—N261vi | 2.17 (2) | C91D—H91L | 0.9900 |
Zn5A—I51A | 2.468 (18) | C92D—C93D | 1.56 (2) |
Zn5A—I52A | 2.64 (2) | C92D—H92K | 0.9900 |
Zn3B—N161v | 2.037 (15) | C92D—H92L | 0.9900 |
Zn3B—I32B | 2.541 (13) | C93D—C94D | 1.54 (2) |
Zn3B—I31B | 2.586 (13) | C93D—H93K | 0.9900 |
Zn5B—N261vi | 2.07 (3) | C93D—H93L | 0.9900 |
Zn5B—I52B | 2.46 (3) | C94D—C95D | 1.55 (2) |
Zn5B—I51B | 2.60 (4) | C94D—H94K | 0.9900 |
Zn5C—N261vi | 2.018 (19) | C94D—H94L | 0.9900 |
Zn5C—I52C | 2.447 (19) | C95D—H95K | 0.9900 |
Zn5C—C262vi | 2.58 (3) | C95D—H95L | 0.9900 |
Zn5C—I51C | 2.68 (2) | C90C—C95C | 1.53 (2) |
C301—C309 | 1.48 (3) | C90C—C91C | 1.54 (2) |
C301—C306 | 1.56 (2) | C90C—H90E | 0.9900 |
C301—C302 | 1.60 (3) | C90C—H90F | 0.9900 |
C301—C304 | 1.63 (3) | C91C—C92C | 1.55 (2) |
C302—C307 | 1.588 (18) | C91C—H91E | 0.9900 |
C302—C303 | 1.65 (2) | C91C—H91F | 0.9900 |
C302—H302 | 1.0000 | C92C—C93C | 1.54 (2) |
C303—C308 | 1.583 (18) | C92C—H92E | 0.9900 |
C303—C304 | 1.60 (2) | C92C—H92F | 0.9900 |
C303—H303 | 1.0000 | C93C—C94C | 1.53 (2) |
C304—C305 | 1.58 (2) | C93C—H93E | 0.9900 |
C304—H304 | 1.0000 | C93C—H93F | 0.9900 |
C305—C306 | 1.58 (3) | C94C—C95C | 1.53 (2) |
C305—C308 | 1.60 (3) | C94C—H94E | 0.9900 |
C305—H305 | 1.0000 | C94C—H94F | 0.9900 |
C306—C307 | 1.65 (3) | C95C—H95E | 0.9900 |
C306—H306 | 1.0000 | C95C—H95F | 0.9900 |
C307—C308 | 1.63 (3) | ||
N101—Zn1—N251i | 96.5 (2) | C409—C401—C402 | 126 (3) |
N101—Zn1—I11A | 110.5 (3) | C404—C401—C402 | 87 (2) |
N251i—Zn1—I11A | 106.0 (3) | C406—C401—C402 | 87 (2) |
N101—Zn1—I12B | 107.3 (3) | C403—C402—C407 | 88 (2) |
N251i—Zn1—I12B | 108.9 (3) | C403—C402—C401 | 90.9 (17) |
N101—Zn1—I12A | 105.5 (3) | C407—C402—C401 | 91 (2) |
N251i—Zn1—I12A | 104.7 (3) | C403—C402—H402 | 125.1 |
I11A—Zn1—I12A | 128.7 (2) | C407—C402—H402 | 125.1 |
N101—Zn1—I11B | 105.6 (3) | C401—C402—H402 | 125.1 |
N251i—Zn1—I11B | 105.6 (3) | C402—C403—C404 | 90 (2) |
I12B—Zn1—I11B | 128.35 (18) | C402—C403—C408 | 95 (2) |
N111—Zn2—N141 | 100.4 (3) | C404—C403—C408 | 96 (2) |
N111—Zn2—I21B | 109.6 (3) | C402—C403—H403 | 122.5 |
N141—Zn2—I21B | 107.4 (3) | C404—C403—H403 | 122.5 |
N111—Zn2—I22B | 104.6 (3) | C408—C403—H403 | 122.5 |
N141—Zn2—I22B | 107.0 (3) | C405—C404—C401 | 94.1 (19) |
I21B—Zn2—I22B | 125.10 (16) | C405—C404—C403 | 85 (2) |
N111—Zn2—I21A | 106.4 (3) | C401—C404—C403 | 91.6 (19) |
N141—Zn2—I21A | 108.1 (3) | C405—C404—H404 | 125.0 |
N111—Zn2—I22A | 106.1 (3) | C401—C404—H404 | 125.0 |
N141—Zn2—I22A | 105.6 (3) | C403—C404—H404 | 125.0 |
I21A—Zn2—I22A | 127.01 (12) | C404—C405—C406 | 88.2 (18) |
N201—Zn4—N151 | 97.3 (3) | C404—C405—C408 | 100.1 (18) |
N201—Zn4—I42B | 109.4 (3) | C406—C405—C408 | 90 (2) |
N151—Zn4—I42B | 107.6 (3) | C404—C405—H405 | 123.1 |
N201—Zn4—I41A | 103.6 (2) | C406—C405—H405 | 123.1 |
N151—Zn4—I41A | 109.9 (2) | C408—C405—H405 | 123.1 |
N201—Zn4—I41B | 100.0 (4) | C405—C406—C401 | 91.9 (19) |
N151—Zn4—I41B | 105.6 (4) | C405—C406—C407 | 92 (2) |
I42B—Zn4—I41B | 131.6 (4) | C401—C406—C407 | 90.2 (19) |
N201—Zn4—I42A | 106.9 (2) | C405—C406—H406 | 124.4 |
N151—Zn4—I42A | 107.7 (2) | C401—C406—H406 | 124.4 |
I41A—Zn4—I42A | 127.20 (10) | C407—C406—H406 | 124.4 |
N241—Zn6—N221 | 102.3 (3) | C402—C407—C408 | 97 (2) |
N241—Zn6—I61B | 111.3 (3) | C402—C407—C406 | 91 (2) |
N221—Zn6—I61B | 108.0 (3) | C408—C407—C406 | 88.7 (19) |
N241—Zn6—I62A | 105.3 (3) | C402—C407—H407 | 123.5 |
N221—Zn6—I62A | 109.9 (3) | C408—C407—H407 | 123.5 |
N241—Zn6—I61A | 106.0 (2) | C406—C407—H407 | 123.5 |
N221—Zn6—I61A | 104.9 (2) | C413—C408—C407 | 130 (3) |
I62A—Zn6—I61A | 126.0 (2) | C413—C408—C405 | 126 (3) |
N241—Zn6—I62B | 103.9 (3) | C407—C408—C405 | 88 (2) |
N221—Zn6—I62B | 106.7 (3) | C413—C408—C403 | 136 (4) |
I61B—Zn6—I62B | 122.7 (3) | C407—C408—C403 | 79 (2) |
C106—N101—C102 | 118.7 (7) | C405—C408—C403 | 79 (2) |
C106—N101—Zn1 | 123.4 (5) | O411—C409—O410 | 119 (3) |
C102—N101—Zn1 | 117.9 (6) | O411—C409—C401 | 126 (3) |
N101—C102—C103 | 121.6 (9) | O410—C409—C401 | 111 (3) |
N101—C102—H102 | 119.2 | C412—O410—C409 | 113 (3) |
C103—C102—H102 | 119.2 | O410—C412—H41A | 109.5 |
C102—C103—C104 | 120.4 (9) | O410—C412—H41B | 109.5 |
C102—C103—H103 | 119.8 | H41A—C412—H41B | 109.5 |
C104—C103—H103 | 119.8 | O410—C412—H41C | 109.5 |
C105—C104—C103 | 117.6 (7) | H41A—C412—H41C | 109.5 |
C105—C104—C131 | 122.6 (7) | H41B—C412—H41C | 109.5 |
C103—C104—C131 | 119.7 (7) | C408—C413—O415 | 133 (4) |
C104—C105—C106 | 119.6 (8) | C408—C413—O414 | 115 (3) |
C104—C105—H105 | 120.2 | O415—C413—O414 | 112 (3) |
C106—C105—H105 | 120.2 | C413—O414—C416 | 125 (3) |
N101—C106—C105 | 122.1 (8) | O414—C416—H41D | 109.5 |
N101—C106—H106 | 119.0 | O414—C416—H41E | 109.5 |
C105—C106—H106 | 119.0 | H41D—C416—H41E | 109.5 |
C112—N111—C116 | 118.6 (7) | O414—C416—H41F | 109.5 |
C112—N111—Zn2 | 123.4 (6) | H41D—C416—H41F | 109.5 |
C116—N111—Zn2 | 117.8 (6) | H41E—C416—H41F | 109.5 |
N111—C112—C113 | 122.5 (9) | C504—C501—C509 | 130 (4) |
N111—C112—H112 | 118.8 | C504—C501—C502 | 90 (4) |
C113—C112—H112 | 118.8 | C509—C501—C502 | 124 (4) |
C112—C113—C114 | 119.6 (8) | C504—C501—C506 | 89 (3) |
C112—C113—H113 | 120.2 | C509—C501—C506 | 124 (4) |
C114—C113—H113 | 120.2 | C502—C501—C506 | 89 (3) |
C115—C114—C113 | 118.3 (8) | C507—C502—C501 | 89 (3) |
C115—C114—C133 | 121.9 (7) | C507—C502—C503 | 91 (2) |
C113—C114—C133 | 119.7 (7) | C501—C502—C503 | 89 (3) |
C114—C115—C116 | 119.1 (8) | C507—C502—H502 | 125.5 |
C114—C115—H115 | 120.4 | C501—C502—H502 | 125.5 |
C116—C115—H115 | 120.4 | C503—C502—H502 | 125.5 |
N111—C116—C115 | 121.9 (8) | C508—C503—C504 | 91 (3) |
N111—C116—H116 | 119.0 | C508—C503—C502 | 86 (2) |
C115—C116—H116 | 119.0 | C504—C503—C502 | 83 (3) |
C126—N121—C122 | 118.2 (8) | C508—C503—H503 | 127.4 |
C126—N121—Zn3B | 115.3 (8) | C504—C503—H503 | 127.4 |
C122—N121—Zn3B | 126.4 (8) | C502—C503—H503 | 127.4 |
C126—N121—Zn3A | 125.8 (6) | C501—C504—C503 | 98 (4) |
C122—N121—Zn3A | 115.8 (6) | C501—C504—C505 | 91 (3) |
N121—C122—C123 | 123.0 (9) | C503—C504—C505 | 92 (3) |
N121—C122—H122 | 118.5 | C501—C504—H504 | 122.6 |
C123—C122—H122 | 118.5 | C503—C504—H504 | 122.6 |
C124—C123—C122 | 118.5 (8) | C505—C504—H504 | 122.6 |
C124—C123—H123 | 120.7 | C506—C505—C504 | 91 (3) |
C122—C123—H123 | 120.7 | C506—C505—C508 | 90 (3) |
C125—C124—C123 | 118.2 (7) | C504—C505—C508 | 84 (3) |
C125—C124—C135 | 121.9 (8) | C506—C505—H505 | 126.4 |
C123—C124—C135 | 119.7 (7) | C504—C505—H505 | 126.4 |
C124—C125—C126 | 118.9 (9) | C508—C505—H505 | 126.4 |
C124—C125—H125 | 120.5 | C505—C506—C507 | 94 (3) |
C126—C125—H125 | 120.5 | C505—C506—C501 | 88 (3) |
N121—C126—C125 | 122.9 (8) | C507—C506—C501 | 87 (3) |
N121—C126—H126 | 118.5 | C505—C506—H506 | 125.3 |
C125—C126—H126 | 118.5 | C507—C506—H506 | 125.3 |
N132—C131—N136 | 125.2 (7) | C501—C506—H506 | 125.3 |
N132—C131—C104 | 118.0 (7) | C506—C507—C502 | 94 (3) |
N136—C131—C104 | 116.7 (7) | C506—C507—C508 | 91 (3) |
C131—N132—C133 | 115.1 (6) | C502—C507—C508 | 87 (3) |
N132—C133—N134 | 124.4 (7) | C506—C507—H507 | 124.6 |
N132—C133—C114 | 117.7 (7) | C502—C507—H507 | 124.6 |
N134—C133—C114 | 117.9 (6) | C508—C507—H507 | 124.6 |
C135—N134—C133 | 114.9 (6) | C513—C508—C503 | 105 (3) |
N134—C135—N136 | 125.2 (7) | C513—C508—C507 | 137 (4) |
N134—C135—C124 | 120.1 (7) | C503—C508—C507 | 96 (3) |
N136—C135—C124 | 114.6 (7) | C513—C508—C505 | 130 (4) |
C135—N136—C131 | 114.3 (7) | C503—C508—C505 | 92 (3) |
C142—N141—C146 | 118.6 (7) | C507—C508—C505 | 86 (3) |
C142—N141—Zn2 | 125.9 (7) | O511—C509—O510 | 115 (3) |
C146—N141—Zn2 | 115.5 (6) | O511—C509—C501 | 129 (4) |
N141—C142—C143 | 122.1 (9) | O510—C509—C501 | 116 (3) |
N141—C142—H142 | 119.0 | C509—O510—C512 | 125 (2) |
C143—C142—H142 | 119.0 | O510—C512—H51A | 109.5 |
C144—C143—C142 | 119.5 (9) | O510—C512—H51B | 109.5 |
C144—C143—H143 | 120.2 | H51A—C512—H51B | 109.5 |
C142—C143—H143 | 120.2 | O510—C512—H51C | 109.5 |
C145—C144—C143 | 119.4 (8) | H51A—C512—H51C | 109.5 |
C145—C144—C171 | 118.5 (9) | H51B—C512—H51C | 109.5 |
C143—C144—C171 | 121.8 (8) | O515—C513—C508 | 124 (5) |
C144—C145—C146 | 116.9 (10) | O515—C513—O514 | 100 (3) |
C144—C145—H145 | 121.5 | C508—C513—O514 | 109 (4) |
C146—C145—H145 | 121.5 | C513—O514—C516 | 118 (3) |
N141—C146—C145 | 123.3 (9) | O514—C516—H51D | 109.5 |
N141—C146—H146 | 118.3 | O514—C516—H51E | 109.5 |
C145—C146—H146 | 118.3 | H51D—C516—H51E | 109.5 |
C156—N151—C152 | 119.1 (8) | O514—C516—H51F | 109.5 |
C156—N151—Zn4 | 116.9 (6) | H51D—C516—H51F | 109.5 |
C152—N151—Zn4 | 123.7 (7) | H51E—C516—H51F | 109.5 |
N151—C152—C153 | 121.4 (8) | C65A—C601—C604 | 130 (2) |
N151—C152—H152 | 119.3 | C65A—C601—C602 | 118.0 (19) |
C153—C152—H152 | 119.3 | C604—C601—C602 | 85.8 (15) |
C154—C153—C152 | 119.4 (7) | C65A—C601—C603vii | 137 (2) |
C154—C153—H153 | 120.3 | C604—C601—C603vii | 86.4 (16) |
C152—C153—H153 | 120.3 | C602—C601—C603vii | 80.9 (17) |
C153—C154—C155 | 118.1 (8) | C604—C601—C65B | 116 (3) |
C153—C154—C173 | 123.1 (7) | C602—C601—C65B | 155 (3) |
C155—C154—C173 | 118.9 (8) | C603vii—C601—C65B | 111 (2) |
C156—C155—C154 | 120.2 (9) | C604vii—C602—C603 | 92.4 (16) |
C156—C155—H155 | 119.9 | C604vii—C602—C601 | 92.1 (18) |
C154—C155—H155 | 119.9 | C603—C602—C601 | 86.9 (17) |
N151—C156—C155 | 121.7 (9) | C604vii—C602—H602 | 124.9 |
N151—C156—H156 | 119.1 | C603—C602—H602 | 124.9 |
C155—C156—H156 | 119.1 | C601—C602—H602 | 124.9 |
C166—N161—C162 | 117.2 (9) | C604—C603—C602 | 94 (2) |
C166—N161—Zn3Bii | 116.6 (8) | C604—C603—C601vii | 95 (2) |
C162—N161—Zn3Bii | 126.2 (8) | C602—C603—C601vii | 88.6 (17) |
C166—N161—Zn3Aii | 125.7 (7) | C604—C603—H603 | 123.4 |
C162—N161—Zn3Aii | 117.0 (7) | C602—C603—H603 | 123.4 |
N161—C162—C163 | 123.4 (9) | C601vii—C603—H603 | 123.4 |
N161—C162—H162 | 118.3 | C603—C604—C602vii | 92 (3) |
C163—C162—H162 | 118.3 | C603—C604—C601 | 93 (2) |
C164—C163—C162 | 118.1 (9) | C602vii—C604—C601 | 91.8 (17) |
C164—C163—H163 | 120.9 | C603—C604—H604 | 123.7 |
C162—C163—H163 | 120.9 | C602vii—C604—H604 | 123.7 |
C165—C164—C163 | 118.6 (9) | C601—C604—H604 | 123.7 |
C165—C164—C175 | 120.5 (8) | O67A—C65A—O66A | 124 (3) |
C163—C164—C175 | 120.7 (8) | O67A—C65A—C601 | 128 (3) |
C164—C165—C166 | 119.4 (9) | O66A—C65A—C601 | 108 (2) |
C164—C165—H165 | 120.3 | C65A—O66A—C68A | 116 (2) |
C166—C165—H165 | 120.3 | O66A—C68A—H61A | 109.5 |
N161—C166—C165 | 123.3 (9) | O66A—C68A—H61B | 109.5 |
N161—C166—H166 | 118.4 | H61A—C68A—H61B | 109.5 |
C165—C166—H166 | 118.4 | O66A—C68A—H61C | 109.5 |
N176—C171—N172 | 125.5 (7) | H61A—C68A—H61C | 109.5 |
N176—C171—C144 | 115.7 (7) | H61B—C68A—H61C | 109.5 |
N172—C171—C144 | 118.5 (8) | O67B—C65B—O66B | 123 (4) |
C171—N172—C173 | 113.6 (8) | O67B—C65B—C601 | 136 (4) |
N174—C173—N172 | 126.4 (7) | O66B—C65B—C601 | 97 (2) |
N174—C173—C154 | 116.1 (7) | C65B—O66B—C68B | 113 (3) |
N172—C173—C154 | 117.5 (8) | O66B—C68B—H68A | 109.5 |
C173—N174—C175 | 115.6 (7) | O66B—C68B—H68B | 109.5 |
N174—C175—N176 | 122.2 (9) | H68A—C68B—H68B | 109.5 |
N174—C175—C164 | 118.3 (7) | O66B—C68B—H68C | 109.5 |
N176—C175—C164 | 119.3 (8) | H68A—C68B—H68C | 109.5 |
C171—N176—C175 | 116.6 (7) | H68B—C68B—H68C | 109.5 |
C202—N201—C206 | 117.3 (8) | C709—C701—C704 | 129 (3) |
C202—N201—Zn4 | 123.6 (6) | C709—C701—C706 | 127 (2) |
C206—N201—Zn4 | 118.7 (6) | C704—C701—C706 | 87 (2) |
N201—C202—C203 | 123.0 (8) | C709—C701—C702 | 127 (2) |
N201—C202—H202 | 118.5 | C704—C701—C702 | 87.1 (19) |
C203—C202—H202 | 118.5 | C706—C701—C702 | 86 (2) |
C204—C203—C202 | 119.3 (8) | C707—C702—C703 | 88 (2) |
C204—C203—H203 | 120.4 | C707—C702—C701 | 93 (2) |
C202—C203—H203 | 120.4 | C703—C702—C701 | 91.1 (16) |
C203—C204—C205 | 117.8 (8) | C707—C702—H702 | 124.8 |
C203—C204—C231 | 121.5 (8) | C703—C702—H702 | 124.8 |
C205—C204—C231 | 120.7 (7) | C701—C702—H702 | 124.8 |
C206—C205—C204 | 119.4 (8) | C702—C703—C704 | 90 (2) |
C206—C205—H205 | 120.3 | C702—C703—C708 | 95.1 (19) |
C204—C205—H205 | 120.3 | C704—C703—C708 | 96 (2) |
N201—C206—C205 | 123.1 (9) | C702—C703—H703 | 122.6 |
N201—C206—H206 | 118.5 | C704—C703—H703 | 122.6 |
C205—C206—H206 | 118.5 | C708—C703—H703 | 122.6 |
C216—N211—C212 | 118.9 (9) | C705—C704—C701 | 92.5 (19) |
C216—N211—Zn5C | 112.7 (8) | C705—C704—C703 | 85 (2) |
C212—N211—Zn5C | 127.5 (9) | C701—C704—C703 | 92.0 (18) |
C216—N211—Zn5B | 119.7 (11) | C705—C704—H704 | 125.4 |
C212—N211—Zn5B | 120.9 (12) | C701—C704—H704 | 125.4 |
C216—N211—Zn5A | 124.2 (9) | C703—C704—H704 | 125.4 |
C212—N211—Zn5A | 114.1 (10) | C704—C705—C706 | 90.1 (19) |
N211—C212—C213 | 122.3 (10) | C704—C705—C708 | 100.7 (17) |
N211—C212—H212 | 118.8 | C706—C705—C708 | 92.6 (19) |
C213—C212—H212 | 118.8 | C704—C705—H705 | 121.9 |
C212—C213—C214 | 119.0 (9) | C706—C705—H705 | 121.9 |
C212—C213—H213 | 120.5 | C708—C705—H705 | 121.9 |
C214—C213—H213 | 120.5 | C705—C706—C701 | 90.3 (19) |
C215—C214—C213 | 117.2 (8) | C705—C706—C707 | 90 (2) |
C215—C214—C235 | 121.1 (8) | C701—C706—C707 | 91.3 (19) |
C213—C214—C235 | 121.6 (8) | C705—C706—H706 | 125.0 |
C216—C215—C214 | 120.4 (10) | C701—C706—H706 | 125.0 |
C216—C215—H215 | 119.8 | C707—C706—H706 | 125.0 |
C214—C215—H215 | 119.8 | C702—C707—C708 | 98 (2) |
N211—C216—C215 | 122.2 (9) | C702—C707—C706 | 90 (2) |
N211—C216—H216 | 118.9 | C708—C707—C706 | 90.6 (19) |
C215—C216—H216 | 118.9 | C702—C707—H707 | 123.3 |
C226—N221—C222 | 118.9 (7) | C708—C707—H707 | 123.3 |
C226—N221—Zn6 | 119.8 (6) | C706—C707—H707 | 123.3 |
C222—N221—Zn6 | 121.1 (6) | C713—C708—C707 | 135 (3) |
N221—C222—C223 | 121.9 (9) | C713—C708—C705 | 130 (3) |
N221—C222—H222 | 119.1 | C707—C708—C705 | 86 (2) |
C223—C222—H222 | 119.1 | C713—C708—C703 | 127 (3) |
C222—C223—C224 | 118.7 (9) | C707—C708—C703 | 79 (2) |
C222—C223—H223 | 120.7 | C705—C708—C703 | 78 (2) |
C224—C223—H223 | 120.7 | O711—C709—O710 | 121 (4) |
C223—C224—C225 | 118.5 (7) | O711—C709—C701 | 130 (4) |
C223—C224—C233 | 121.0 (8) | O710—C709—C701 | 109 (3) |
C225—C224—C233 | 120.3 (8) | C712—O710—C709 | 113 (2) |
C226—C225—C224 | 119.4 (9) | O710—C712—H71A | 109.5 |
C226—C225—H225 | 120.3 | O710—C712—H71B | 109.5 |
C224—C225—H225 | 120.3 | H71A—C712—H71B | 109.5 |
N221—C226—C225 | 122.6 (9) | O710—C712—H71C | 109.5 |
N221—C226—H226 | 118.7 | H71A—C712—H71C | 109.5 |
C225—C226—H226 | 118.7 | H71B—C712—H71C | 109.5 |
N236—C231—N232 | 124.5 (8) | C708—C713—O715 | 133 (4) |
N236—C231—C204 | 119.4 (7) | C708—C713—O714 | 118 (3) |
N232—C231—C204 | 116.2 (7) | O715—C713—O714 | 103 (3) |
C233—N232—C231 | 114.3 (7) | C713—O714—C716 | 122 (2) |
N232—C233—N234 | 127.6 (7) | O714—C716—H71D | 109.5 |
N232—C233—C224 | 115.1 (7) | O714—C716—H71E | 109.5 |
N234—C233—C224 | 117.3 (7) | H71D—C716—H71E | 109.5 |
C235—N234—C233 | 112.8 (7) | O714—C716—H71F | 109.5 |
N234—C235—N236 | 126.1 (8) | H71D—C716—H71F | 109.5 |
N234—C235—C214 | 118.3 (8) | H71E—C716—H71F | 109.5 |
N236—C235—C214 | 115.5 (7) | C91A—C90A—C95A | 110 (3) |
C231—N236—C235 | 114.4 (7) | C91A—C90A—H90A | 109.7 |
C246—N241—C242 | 118.8 (9) | C95A—C90A—H90A | 109.7 |
C246—N241—Zn6 | 123.6 (6) | C91A—C90A—H90B | 109.7 |
C242—N241—Zn6 | 117.7 (8) | C95A—C90A—H90B | 109.7 |
N241—C242—C243 | 120.2 (11) | H90A—C90A—H90B | 108.2 |
N241—C242—H242 | 119.9 | C90A—C91A—C92A | 100 (2) |
C243—C242—H242 | 119.9 | C90A—C91A—H91A | 111.7 |
C242—C243—C244 | 119.4 (10) | C92A—C91A—H91A | 111.7 |
C242—C243—H243 | 120.3 | C90A—C91A—H91B | 111.7 |
C244—C243—H243 | 120.3 | C92A—C91A—H91B | 111.7 |
C245—C244—C243 | 119.0 (9) | H91A—C91A—H91B | 109.5 |
C245—C244—C271 | 120.1 (9) | C93A—C92A—C91A | 102 (2) |
C243—C244—C271 | 120.9 (8) | C93A—C92A—H92A | 111.3 |
C246—C245—C244 | 119.5 (10) | C91A—C92A—H92A | 111.3 |
C246—C245—H245 | 120.3 | C93A—C92A—H92B | 111.3 |
C244—C245—H245 | 120.3 | C91A—C92A—H92B | 111.3 |
C245—C246—N241 | 123.0 (9) | H92A—C92A—H92B | 109.2 |
C245—C246—H246 | 118.5 | C92A—C93A—C94A | 111 (3) |
N241—C246—H246 | 118.5 | C92A—C93A—H93A | 109.4 |
C256—N251—C252 | 118.3 (7) | C94A—C93A—H93A | 109.4 |
C256—N251—Zn1iii | 119.1 (6) | C92A—C93A—H93B | 109.4 |
C252—N251—Zn1iii | 121.8 (6) | C94A—C93A—H93B | 109.4 |
N251—C252—C253 | 121.8 (8) | H93A—C93A—H93B | 108.0 |
N251—C252—H252 | 119.1 | C95A—C94A—C93A | 102 (2) |
C253—C252—H252 | 119.1 | C95A—C94A—H94A | 111.3 |
C254—C253—C252 | 119.7 (8) | C93A—C94A—H94A | 111.3 |
C254—C253—H253 | 120.1 | C95A—C94A—H94B | 111.3 |
C252—C253—H253 | 120.1 | C93A—C94A—H94B | 111.3 |
C253—C254—C255 | 118.6 (7) | H94A—C94A—H94B | 109.2 |
C253—C254—C273 | 122.5 (8) | C94A—C95A—C90A | 101 (2) |
C255—C254—C273 | 118.8 (8) | C94A—C95A—H95A | 111.6 |
C256—C255—C254 | 118.3 (8) | C90A—C95A—H95A | 111.6 |
C256—C255—H255 | 120.8 | C94A—C95A—H95B | 111.6 |
C254—C255—H255 | 120.8 | C90A—C95A—H95B | 111.6 |
N251—C256—C255 | 123.1 (9) | H95A—C95A—H95B | 109.4 |
N251—C256—H256 | 118.4 | C95B—C90B—C91B | 105 (2) |
C255—C256—H256 | 118.4 | C95B—C90B—H90C | 110.7 |
C262—N261—C266 | 117.8 (13) | C91B—C90B—H90C | 110.7 |
C262—N261—Zn5Civ | 100.1 (12) | C95B—C90B—H90D | 110.7 |
C266—N261—Zn5Civ | 142.1 (15) | C91B—C90B—H90D | 110.7 |
C262—N261—Zn5Biv | 119.0 (15) | H90C—C90B—H90D | 108.8 |
C266—N261—Zn5Biv | 123.2 (17) | C92B—C91B—C90B | 112 (2) |
C262—N261—Zn5Aiv | 128.0 (13) | C92B—C91B—H91C | 109.2 |
C266—N261—Zn5Aiv | 114.0 (14) | C90B—C91B—H91C | 109.2 |
N261—C262—C263 | 125.1 (14) | C92B—C91B—H91D | 109.2 |
N261—C262—Zn5Civ | 50.3 (9) | C90B—C91B—H91D | 109.2 |
C263—C262—Zn5Civ | 175.4 (14) | H91C—C91B—H91D | 107.9 |
N261—C262—H262 | 117.4 | C93B—C92B—C91B | 114 (2) |
C263—C262—H262 | 117.4 | C93B—C92B—H92C | 108.8 |
Zn5Civ—C262—H262 | 67.2 | C91B—C92B—H92C | 108.8 |
C264—C263—C262 | 115.7 (15) | C93B—C92B—H92D | 108.8 |
C264—C263—H263 | 122.2 | C91B—C92B—H92D | 108.8 |
C262—C263—H263 | 122.2 | H92C—C92B—H92D | 107.7 |
C265—C264—C263 | 120.0 (11) | C92B—C93B—C94B | 105 (2) |
C265—C264—C275 | 123.8 (9) | C92B—C93B—H93C | 110.7 |
C263—C264—C275 | 116.1 (12) | C94B—C93B—H93C | 110.7 |
C264—C265—C266 | 119.3 (12) | C92B—C93B—H93D | 110.7 |
C264—C265—H265 | 120.3 | C94B—C93B—H93D | 110.7 |
C266—C265—H265 | 120.3 | H93C—C93B—H93D | 108.8 |
N261—C266—C265 | 122.1 (14) | C93B—C94B—C95B | 109.2 (19) |
N261—C266—H266 | 119.0 | C93B—C94B—H94C | 109.8 |
C265—C266—H266 | 119.0 | C95B—C94B—H94C | 109.8 |
N276—C271—N272 | 124.9 (8) | C93B—C94B—H94D | 109.8 |
N276—C271—C244 | 118.8 (7) | C95B—C94B—H94D | 109.8 |
N272—C271—C244 | 116.3 (8) | H94C—C94B—H94D | 108.3 |
C273—N272—C271 | 114.3 (8) | C90B—C95B—C94B | 104 (2) |
N272—C273—N274 | 126.2 (7) | C90B—C95B—H95C | 110.9 |
N272—C273—C254 | 117.6 (8) | C94B—C95B—H95C | 110.9 |
N274—C273—C254 | 116.1 (8) | C90B—C95B—H95D | 110.9 |
C275—N274—C273 | 113.1 (8) | C94B—C95B—H95D | 110.9 |
N276—C275—N274 | 126.0 (8) | H95C—C95B—H95D | 108.9 |
N276—C275—C264 | 117.1 (7) | C91E—C90E—C95E | 104 (2) |
N274—C275—C264 | 116.9 (8) | C91E—C90E—H90G | 110.9 |
C271—N276—C275 | 115.4 (7) | C95E—C90E—H90G | 110.9 |
N161v—Zn3A—N121 | 96.3 (4) | C91E—C90E—H90H | 110.9 |
N161v—Zn3A—I32A | 104.1 (3) | C95E—C90E—H90H | 110.9 |
N121—Zn3A—I32A | 111.2 (3) | H90G—C90E—H90H | 109.0 |
N161v—Zn3A—I31A | 107.6 (3) | C90E—C91E—C92E | 107 (2) |
N121—Zn3A—I31A | 108.9 (3) | C90E—C91E—H91G | 110.3 |
I32A—Zn3A—I31A | 124.7 (2) | C92E—C91E—H91G | 110.3 |
N211—Zn5A—N261vi | 92.3 (9) | C90E—C91E—H91H | 110.3 |
N211—Zn5A—I51A | 102.3 (9) | C92E—C91E—H91H | 110.3 |
N261vi—Zn5A—I51A | 103.4 (9) | H91G—C91E—H91H | 108.6 |
N211—Zn5A—I52A | 112.7 (8) | C93E—C92E—C91E | 111 (3) |
N261vi—Zn5A—I52A | 112.2 (10) | C93E—C92E—H92G | 109.4 |
I51A—Zn5A—I52A | 127.9 (8) | C91E—C92E—H92G | 109.4 |
N161v—Zn3B—N121 | 97.3 (6) | C93E—C92E—H92H | 109.4 |
N161v—Zn3B—I32B | 113.1 (7) | C91E—C92E—H92H | 109.4 |
N121—Zn3B—I32B | 114.9 (7) | H92G—C92E—H92H | 108.0 |
N161v—Zn3B—I31B | 106.2 (6) | C94E—C93E—C92E | 107 (2) |
N121—Zn3B—I31B | 100.5 (6) | C94E—C93E—H93G | 110.4 |
I32B—Zn3B—I31B | 121.5 (5) | C92E—C93E—H93G | 110.4 |
N261vi—Zn5B—N211 | 95.1 (9) | C94E—C93E—H93H | 110.4 |
N261vi—Zn5B—I52B | 112.3 (17) | C92E—C93E—H93H | 110.4 |
N211—Zn5B—I52B | 108.2 (13) | H93G—C93E—H93H | 108.6 |
N261vi—Zn5B—I51B | 105.3 (14) | C93E—C94E—C95E | 104 (2) |
N211—Zn5B—I51B | 99.7 (14) | C93E—C94E—H94G | 111.0 |
I52B—Zn5B—I51B | 130.1 (9) | C95E—C94E—H94G | 111.0 |
N211—Zn5C—N261vi | 102.1 (8) | C93E—C94E—H94H | 111.0 |
N211—Zn5C—I52C | 101.2 (10) | C95E—C94E—H94H | 111.0 |
N261vi—Zn5C—I52C | 101.8 (9) | H94G—C94E—H94H | 109.0 |
N211—Zn5C—C262vi | 98.1 (8) | C94E—C95E—C90E | 107 (3) |
N261vi—Zn5C—C262vi | 29.6 (6) | C94E—C95E—H95G | 110.2 |
I52C—Zn5C—C262vi | 131.0 (8) | C90E—C95E—H95G | 110.2 |
N211—Zn5C—I51C | 111.5 (7) | C94E—C95E—H95H | 110.2 |
N261vi—Zn5C—I51C | 113.4 (10) | C90E—C95E—H95H | 110.2 |
I52C—Zn5C—I51C | 124.1 (6) | H95G—C95E—H95H | 108.5 |
C262vi—Zn5C—I51C | 88.4 (7) | C91D—C90D—C95D | 109 (2) |
C309—C301—C306 | 120 (2) | C91D—C90D—H90K | 110.0 |
C309—C301—C302 | 133 (2) | C95D—C90D—H90K | 110.0 |
C306—C301—C302 | 91.1 (16) | C91D—C90D—H90L | 110.0 |
C309—C301—C304 | 122 (2) | C95D—C90D—H90L | 110.0 |
C306—C301—C304 | 89.3 (14) | H90K—C90D—H90L | 108.4 |
C302—C301—C304 | 90.3 (16) | C90D—C91D—C92D | 101 (2) |
C307—C302—C301 | 90.7 (13) | C90D—C91D—H91K | 111.5 |
C307—C302—C303 | 92.9 (11) | C92D—C91D—H91K | 111.5 |
C301—C302—C303 | 89.3 (12) | C90D—C91D—H91L | 111.5 |
C307—C302—H302 | 124.6 | C92D—C91D—H91L | 111.5 |
C301—C302—H302 | 124.6 | H91K—C91D—H91L | 109.3 |
C303—C302—H302 | 124.6 | C91D—C92D—C93D | 99 (2) |
C308—C303—C304 | 86.8 (13) | C91D—C92D—H92K | 112.0 |
C308—C303—C302 | 86.5 (11) | C93D—C92D—H92K | 112.0 |
C304—C303—C302 | 89.9 (14) | C91D—C92D—H92L | 112.0 |
C308—C303—H303 | 126.8 | C93D—C92D—H92L | 112.0 |
C304—C303—H303 | 126.8 | H92K—C92D—H92L | 109.6 |
C302—C303—H303 | 126.8 | C94D—C93D—C92D | 104 (2) |
C305—C304—C303 | 93.2 (15) | C94D—C93D—H93K | 111.0 |
C305—C304—C301 | 88.9 (14) | C92D—C93D—H93K | 111.0 |
C303—C304—C301 | 90.3 (14) | C94D—C93D—H93L | 111.0 |
C305—C304—H304 | 124.7 | C92D—C93D—H93L | 111.0 |
C303—C304—H304 | 124.7 | H93K—C93D—H93L | 109.0 |
C301—C304—H304 | 124.7 | C93D—C94D—C95D | 102 (2) |
C304—C305—C306 | 90.5 (14) | C93D—C94D—H94K | 111.4 |
C304—C305—C308 | 87.0 (14) | C95D—C94D—H94K | 111.4 |
C306—C305—C308 | 90.8 (15) | C93D—C94D—H94L | 111.4 |
C304—C305—H305 | 125.7 | C95D—C94D—H94L | 111.4 |
C306—C305—H305 | 125.7 | H94K—C94D—H94L | 109.2 |
C308—C305—H305 | 125.7 | C94D—C95D—C90D | 109 (3) |
C301—C306—C305 | 91.4 (14) | C94D—C95D—H95K | 109.8 |
C301—C306—C307 | 89.9 (14) | C90D—C95D—H95K | 109.8 |
C305—C306—C307 | 90.9 (19) | C94D—C95D—H95L | 109.8 |
C301—C306—H306 | 124.8 | C90D—C95D—H95L | 109.8 |
C305—C306—H306 | 124.8 | H95K—C95D—H95L | 108.2 |
C307—C306—H306 | 124.8 | C95C—C90C—C91C | 110 (3) |
C302—C307—C308 | 86.9 (11) | C95C—C90C—H90E | 109.7 |
C302—C307—C306 | 88.4 (13) | C91C—C90C—H90E | 109.7 |
C308—C307—C306 | 87.1 (14) | C95C—C90C—H90F | 109.8 |
C302—C307—H307 | 127.0 | C91C—C90C—H90F | 109.7 |
C308—C307—H307 | 127.0 | H90E—C90C—H90F | 108.2 |
C306—C307—H307 | 127.0 | C90C—C91C—C92C | 107 (3) |
C313—C308—C303 | 126 (2) | C90C—C91C—H91E | 110.3 |
C313—C308—C305 | 119.8 (16) | C92C—C91C—H91E | 110.3 |
C303—C308—C305 | 93.0 (15) | C90C—C91C—H91F | 110.3 |
C313—C308—C307 | 124.1 (19) | C92C—C91C—H91F | 110.3 |
C303—C308—C307 | 93.7 (11) | H91E—C91C—H91F | 108.5 |
C305—C308—C307 | 91.0 (18) | C93C—C92C—C91C | 112 (3) |
O311—C309—O310 | 119 (3) | C93C—C92C—H92E | 109.2 |
O311—C309—C301 | 129 (4) | C91C—C92C—H92E | 109.2 |
O310—C309—C301 | 112 (3) | C93C—C92C—H92F | 109.2 |
C309—O310—C312 | 112 (2) | C91C—C92C—H92F | 109.2 |
O310—C312—H31A | 109.5 | H92E—C92C—H92F | 107.9 |
O310—C312—H31B | 109.5 | C94C—C93C—C92C | 109 (3) |
H31A—C312—H31B | 109.5 | C94C—C93C—H93E | 109.8 |
O310—C312—H31C | 109.5 | C92C—C93C—H93E | 109.8 |
H31A—C312—H31C | 109.5 | C94C—C93C—H93F | 109.8 |
H31B—C312—H31C | 109.5 | C92C—C93C—H93F | 109.8 |
O315—C313—O314 | 119 (3) | H93E—C93C—H93F | 108.2 |
O315—C313—C308 | 130 (3) | C95C—C94C—C93C | 112 (3) |
O314—C313—C308 | 110.9 (15) | C95C—C94C—H94E | 109.1 |
C313—O314—C316 | 117.8 (16) | C93C—C94C—H94E | 109.1 |
O314—C316—H31D | 109.5 | C95C—C94C—H94F | 109.1 |
O314—C316—H31E | 109.5 | C93C—C94C—H94F | 109.1 |
H31D—C316—H31E | 109.5 | H94E—C94C—H94F | 107.9 |
O314—C316—H31F | 109.5 | C94C—C95C—C90C | 116 (3) |
H31D—C316—H31F | 109.5 | C94C—C95C—H95E | 108.3 |
H31E—C316—H31F | 109.5 | C90C—C95C—H95E | 108.4 |
C409—C401—C404 | 133 (3) | C94C—C95C—H95F | 108.4 |
C409—C401—C406 | 123 (3) | C90C—C95C—H95F | 108.4 |
C404—C401—C406 | 86 (2) | H95E—C95C—H95F | 107.4 |
C106—N101—C102—C103 | 2.0 (15) | C307—C308—C313—O314 | 94 (3) |
Zn1—N101—C102—C103 | 179.0 (8) | O315—C313—O314—C316 | 2 (3) |
N101—C102—C103—C104 | −2.3 (17) | C308—C313—O314—C316 | −179.6 (17) |
C102—C103—C104—C105 | 1.0 (16) | C409—C401—C402—C403 | −147 (3) |
C102—C103—C104—C131 | 179.8 (9) | C404—C401—C402—C403 | −2 (2) |
C103—C104—C105—C106 | 0.6 (14) | C406—C401—C402—C403 | 84 (2) |
C131—C104—C105—C106 | −178.2 (9) | C409—C401—C402—C407 | 125 (3) |
C102—N101—C106—C105 | −0.4 (15) | C404—C401—C402—C407 | −90 (2) |
Zn1—N101—C106—C105 | −177.2 (7) | C406—C401—C402—C407 | −5 (2) |
C104—C105—C106—N101 | −0.9 (15) | C407—C402—C403—C404 | 94 (2) |
C116—N111—C112—C113 | 0.1 (15) | C401—C402—C403—C404 | 2 (2) |
Zn2—N111—C112—C113 | 174.4 (7) | C407—C402—C403—C408 | −2 (2) |
N111—C112—C113—C114 | 0.0 (15) | C401—C402—C403—C408 | −94 (2) |
C112—C113—C114—C115 | 0.3 (14) | C409—C401—C404—C405 | −133 (4) |
C112—C113—C114—C133 | −177.6 (9) | C406—C401—C404—C405 | 0 (2) |
C113—C114—C115—C116 | −0.8 (15) | C402—C401—C404—C405 | 87 (2) |
C133—C114—C115—C116 | 177.1 (9) | C409—C401—C404—C403 | 142 (4) |
C112—N111—C116—C115 | −0.6 (15) | C406—C401—C404—C403 | −85 (2) |
Zn2—N111—C116—C115 | −175.2 (8) | C402—C401—C404—C403 | 2 (2) |
C114—C115—C116—N111 | 1.0 (16) | C402—C403—C404—C405 | −96 (2) |
C126—N121—C122—C123 | 3.5 (19) | C408—C403—C404—C405 | −1 (2) |
Zn3B—N121—C122—C123 | −172.3 (11) | C402—C403—C404—C401 | −2 (2) |
Zn3A—N121—C122—C123 | −171.1 (10) | C408—C403—C404—C401 | 93 (2) |
N121—C122—C123—C124 | 0 (2) | C401—C404—C405—C406 | 0 (2) |
C122—C123—C124—C125 | −2.6 (18) | C403—C404—C405—C406 | 91 (2) |
C122—C123—C124—C135 | −178.7 (10) | C401—C404—C405—C408 | −90 (2) |
C123—C124—C125—C126 | 2.4 (16) | C403—C404—C405—C408 | 1 (2) |
C135—C124—C125—C126 | 178.4 (9) | C404—C405—C406—C401 | 0 (2) |
C122—N121—C126—C125 | −3.7 (17) | C408—C405—C406—C401 | 100 (2) |
Zn3B—N121—C126—C125 | 172.6 (10) | C404—C405—C406—C407 | −90 (2) |
Zn3A—N121—C126—C125 | 170.3 (8) | C408—C405—C406—C407 | 10 (2) |
C124—C125—C126—N121 | 0.8 (18) | C409—C401—C406—C405 | 140 (3) |
C105—C104—C131—N132 | −12.0 (14) | C404—C401—C406—C405 | 0 (2) |
C103—C104—C131—N132 | 169.3 (9) | C402—C401—C406—C405 | −87 (2) |
C105—C104—C131—N136 | 165.0 (9) | C409—C401—C406—C407 | −128 (3) |
C103—C104—C131—N136 | −13.8 (13) | C404—C401—C406—C407 | 92 (2) |
N136—C131—N132—C133 | 7.8 (13) | C402—C401—C406—C407 | 4 (2) |
C104—C131—N132—C133 | −175.6 (8) | C403—C402—C407—C408 | 2 (2) |
C131—N132—C133—N134 | −7.9 (13) | C401—C402—C407—C408 | 93 (2) |
C131—N132—C133—C114 | 171.7 (8) | C403—C402—C407—C406 | −86 (2) |
C115—C114—C133—N132 | −169.4 (9) | C401—C402—C407—C406 | 4 (2) |
C113—C114—C133—N132 | 8.4 (13) | C405—C406—C407—C402 | 87 (2) |
C115—C114—C133—N134 | 10.2 (13) | C401—C406—C407—C402 | −5 (2) |
C113—C114—C133—N134 | −171.9 (8) | C405—C406—C407—C408 | −10 (2) |
N132—C133—N134—C135 | 1.0 (13) | C401—C406—C407—C408 | −102.0 (19) |
C114—C133—N134—C135 | −178.6 (8) | C402—C407—C408—C413 | 141 (5) |
C133—N134—C135—N136 | 7.1 (14) | C406—C407—C408—C413 | −128 (5) |
C133—N134—C135—C124 | −168.8 (8) | C402—C407—C408—C405 | −81 (2) |
C125—C124—C135—N134 | −5.6 (15) | C406—C407—C408—C405 | 9 (2) |
C123—C124—C135—N134 | 170.3 (10) | C402—C407—C408—C403 | −2 (2) |
C125—C124—C135—N136 | 178.1 (9) | C406—C407—C408—C403 | 89 (2) |
C123—C124—C135—N136 | −6.0 (14) | C404—C405—C408—C413 | −141 (4) |
N134—C135—N136—C131 | −7.2 (14) | C406—C405—C408—C413 | 131 (4) |
C124—C135—N136—C131 | 168.9 (8) | C404—C405—C408—C407 | 78 (2) |
N132—C131—N136—C135 | −0.8 (13) | C406—C405—C408—C407 | −10 (2) |
C104—C131—N136—C135 | −177.5 (8) | C404—C405—C408—C403 | −1 (2) |
C146—N141—C142—C143 | −2.4 (14) | C406—C405—C408—C403 | −90 (2) |
Zn2—N141—C142—C143 | 178.1 (6) | C402—C403—C408—C413 | −137 (4) |
N141—C142—C143—C144 | −1.0 (13) | C404—C403—C408—C413 | 133 (4) |
C142—C143—C144—C145 | 3.6 (13) | C402—C403—C408—C407 | 2 (2) |
C142—C143—C144—C171 | 178.2 (8) | C404—C403—C408—C407 | −89 (2) |
C143—C144—C145—C146 | −2.7 (13) | C402—C403—C408—C405 | 92 (2) |
C171—C144—C145—C146 | −177.5 (8) | C404—C403—C408—C405 | 1 (2) |
C142—N141—C146—C145 | 3.4 (16) | C404—C401—C409—O411 | −122 (5) |
Zn2—N141—C146—C145 | −177.1 (8) | C406—C401—C409—O411 | 118 (5) |
C144—C145—C146—N141 | −0.8 (16) | C402—C401—C409—O411 | 5 (6) |
C156—N151—C152—C153 | 4.2 (14) | C404—C401—C409—O410 | 35 (5) |
Zn4—N151—C152—C153 | −168.6 (6) | C406—C401—C409—O410 | −84 (4) |
N151—C152—C153—C154 | −0.6 (12) | C402—C401—C409—O410 | 162 (3) |
C152—C153—C154—C155 | −3.2 (12) | O411—C409—O410—C412 | −29 (6) |
C152—C153—C154—C173 | 178.1 (8) | C401—C409—O410—C412 | 172 (3) |
C153—C154—C155—C156 | 3.4 (15) | C407—C408—C413—O415 | 23 (9) |
C173—C154—C155—C156 | −177.8 (10) | C405—C408—C413—O415 | −101 (7) |
C152—N151—C156—C155 | −4.0 (17) | C403—C408—C413—O415 | 145 (5) |
Zn4—N151—C156—C155 | 169.3 (9) | C407—C408—C413—O414 | −163 (3) |
C154—C155—C156—N151 | 0.2 (18) | C405—C408—C413—O414 | 74 (6) |
C166—N161—C162—C163 | −0.4 (15) | C403—C408—C413—O414 | −41 (7) |
Zn3Bii—N161—C162—C163 | 177.2 (9) | C408—C413—O414—C416 | −178 (4) |
Zn3Aii—N161—C162—C163 | −176.4 (8) | O415—C413—O414—C416 | −2 (7) |
N161—C162—C163—C164 | 1.6 (16) | C504—C501—C502—C507 | −90 (3) |
C162—C163—C164—C165 | −2.3 (15) | C509—C501—C502—C507 | 130 (4) |
C162—C163—C164—C175 | 174.3 (9) | C506—C501—C502—C507 | −1 (3) |
C163—C164—C165—C166 | 1.9 (14) | C504—C501—C502—C503 | 0 (3) |
C175—C164—C165—C166 | −174.7 (8) | C509—C501—C502—C503 | −140 (4) |
C162—N161—C166—C165 | −0.1 (14) | C506—C501—C502—C503 | 90 (3) |
Zn3Bii—N161—C166—C165 | −177.9 (9) | C507—C502—C503—C508 | −3 (3) |
Zn3Aii—N161—C166—C165 | 175.5 (7) | C501—C502—C503—C508 | −92 (3) |
C164—C165—C166—N161 | −0.7 (15) | C507—C502—C503—C504 | 89 (3) |
C145—C144—C171—N176 | −28.2 (11) | C501—C502—C503—C504 | 0 (3) |
C143—C144—C171—N176 | 157.2 (8) | C509—C501—C504—C503 | 136 (4) |
C145—C144—C171—N172 | 146.5 (8) | C502—C501—C504—C503 | 0 (3) |
C143—C144—C171—N172 | −28.1 (12) | C506—C501—C504—C503 | −89 (3) |
N176—C171—N172—C173 | 0.9 (12) | C509—C501—C504—C505 | −132 (5) |
C144—C171—N172—C173 | −173.3 (7) | C502—C501—C504—C505 | 92 (3) |
C171—N172—C173—N174 | 0.0 (11) | C506—C501—C504—C505 | 3 (3) |
C171—N172—C173—C154 | 177.3 (7) | C508—C503—C504—C501 | 86 (3) |
C153—C154—C173—N174 | 177.3 (7) | C502—C503—C504—C501 | 0 (3) |
C155—C154—C173—N174 | −1.4 (12) | C508—C503—C504—C505 | −5 (3) |
C153—C154—C173—N172 | −0.2 (11) | C502—C503—C504—C505 | −91 (3) |
C155—C154—C173—N172 | −178.9 (8) | C501—C504—C505—C506 | −4 (4) |
N172—C173—N174—C175 | 0.3 (12) | C503—C504—C505—C506 | 94 (3) |
C154—C173—N174—C175 | −177.0 (7) | C501—C504—C505—C508 | −93 (3) |
C173—N174—C175—N176 | −1.3 (12) | C503—C504—C505—C508 | 5 (3) |
C173—N174—C175—C164 | 175.0 (7) | C504—C505—C506—C507 | −84 (3) |
C165—C164—C175—N174 | 20.1 (12) | C508—C505—C506—C507 | 0 (2) |
C163—C164—C175—N174 | −156.5 (9) | C504—C505—C506—C501 | 3 (3) |
C165—C164—C175—N176 | −163.5 (8) | C508—C505—C506—C501 | 87 (3) |
C163—C164—C175—N176 | 20.0 (12) | C504—C501—C506—C505 | −4 (4) |
N172—C171—N176—C175 | −1.9 (12) | C509—C501—C506—C505 | 136 (5) |
C144—C171—N176—C175 | 172.4 (7) | C502—C501—C506—C505 | −93 (3) |
N174—C175—N176—C171 | 2.1 (12) | C504—C501—C506—C507 | 90 (3) |
C164—C175—N176—C171 | −174.2 (7) | C509—C501—C506—C507 | −130 (4) |
C206—N201—C202—C203 | −2.0 (17) | C502—C501—C506—C507 | 1 (3) |
Zn4—N201—C202—C203 | 170.8 (8) | C505—C506—C507—C502 | 87 (3) |
N201—C202—C203—C204 | 3.6 (17) | C501—C506—C507—C502 | −1 (3) |
C202—C203—C204—C205 | −3.6 (17) | C505—C506—C507—C508 | 0 (3) |
C202—C203—C204—C231 | 179.3 (9) | C501—C506—C507—C508 | −88 (3) |
C203—C204—C205—C206 | 2 (2) | C501—C502—C507—C506 | 1 (3) |
C231—C204—C205—C206 | 179.5 (12) | C503—C502—C507—C506 | −88 (3) |
C202—N201—C206—C205 | 1 (2) | C501—C502—C507—C508 | 92 (3) |
Zn4—N201—C206—C205 | −172.5 (12) | C503—C502—C507—C508 | 2 (3) |
C204—C205—C206—N201 | −1 (2) | C504—C503—C508—C513 | 137 (4) |
C216—N211—C212—C213 | −2 (2) | C502—C503—C508—C513 | −140 (4) |
Zn5C—N211—C212—C213 | −170.0 (13) | C504—C503—C508—C507 | −81 (4) |
Zn5B—N211—C212—C213 | 169.2 (14) | C502—C503—C508—C507 | 2 (3) |
Zn5A—N211—C212—C213 | 159.6 (12) | C504—C503—C508—C505 | 5 (3) |
N211—C212—C213—C214 | 2 (2) | C502—C503—C508—C505 | 88 (3) |
C212—C213—C214—C215 | −0.4 (17) | C506—C507—C508—C513 | −149 (5) |
C212—C213—C214—C235 | −176.5 (11) | C502—C507—C508—C513 | 117 (5) |
C213—C214—C215—C216 | −0.6 (18) | C506—C507—C508—C503 | 91 (3) |
C235—C214—C215—C216 | 175.5 (11) | C502—C507—C508—C503 | −3 (3) |
C212—N211—C216—C215 | 1 (2) | C506—C507—C508—C505 | 0 (2) |
Zn5C—N211—C216—C215 | 170.7 (12) | C502—C507—C508—C505 | −94 (3) |
Zn5B—N211—C216—C215 | −170.4 (14) | C506—C505—C508—C513 | 153 (4) |
Zn5A—N211—C216—C215 | −158.6 (12) | C504—C505—C508—C513 | −116 (4) |
C214—C215—C216—N211 | 0 (2) | C506—C505—C508—C503 | −96 (3) |
C226—N221—C222—C223 | −0.2 (15) | C504—C505—C508—C503 | −5 (3) |
Zn6—N221—C222—C223 | 175.1 (7) | C506—C505—C508—C507 | 0 (2) |
N221—C222—C223—C224 | −1.0 (15) | C504—C505—C508—C507 | 91 (2) |
C222—C223—C224—C225 | 1.0 (14) | C504—C501—C509—O511 | 72 (7) |
C222—C223—C224—C233 | −173.5 (9) | C502—C501—C509—O511 | −165 (5) |
C223—C224—C225—C226 | 0.1 (15) | C506—C501—C509—O511 | −51 (8) |
C233—C224—C225—C226 | 174.6 (9) | C504—C501—C509—O510 | −100 (6) |
C222—N221—C226—C225 | 1.3 (16) | C502—C501—C509—O510 | 23 (6) |
Zn6—N221—C226—C225 | −174.0 (8) | C506—C501—C509—O510 | 138 (4) |
C224—C225—C226—N221 | −1.3 (17) | O511—C509—O510—C512 | 4 (6) |
C203—C204—C231—N236 | 4.7 (14) | C501—C509—O510—C512 | 177 (4) |
C205—C204—C231—N236 | −172.3 (11) | C503—C508—C513—O515 | −120 (5) |
C203—C204—C231—N232 | −176.2 (9) | C507—C508—C513—O515 | 124 (5) |
C205—C204—C231—N232 | 6.8 (15) | C505—C508—C513—O515 | −15 (7) |
N236—C231—N232—C233 | −3.7 (13) | C503—C508—C513—O514 | 123 (4) |
C204—C231—N232—C233 | 177.2 (8) | C507—C508—C513—O514 | 7 (7) |
C231—N232—C233—N234 | 6.8 (14) | C505—C508—C513—O514 | −132 (4) |
C231—N232—C233—C224 | −173.0 (7) | O515—C513—O514—C516 | 36 (6) |
C223—C224—C233—N232 | 173.0 (9) | C508—C513—O514—C516 | 167 (4) |
C225—C224—C233—N232 | −1.4 (13) | C65A—C601—C602—C604vii | 137 (2) |
C223—C224—C233—N234 | −6.8 (13) | C604—C601—C602—C604vii | −88.3 (17) |
C225—C224—C233—N234 | 178.8 (9) | C603vii—C601—C602—C604vii | −1.3 (16) |
N232—C233—N234—C235 | −3.4 (14) | C65B—C601—C602—C604vii | 120 (7) |
C224—C233—N234—C235 | 176.4 (8) | C65A—C601—C602—C603 | −130 (2) |
C233—N234—C235—N236 | −3.4 (14) | C604—C601—C602—C603 | 3.9 (17) |
C233—N234—C235—C214 | 176.1 (8) | C603vii—C601—C602—C603 | 90.9 (16) |
C215—C214—C235—N234 | −160.9 (10) | C65B—C601—C602—C603 | −148 (7) |
C213—C214—C235—N234 | 15.0 (15) | C604vii—C602—C603—C604 | 88 (3) |
C215—C214—C235—N236 | 18.7 (15) | C601—C602—C603—C604 | −4 (2) |
C213—C214—C235—N236 | −165.4 (10) | C604vii—C602—C603—C601vii | −7.1 (18) |
N232—C231—N236—C235 | −1.9 (13) | C601—C602—C603—C601vii | −99.0 (16) |
C204—C231—N236—C235 | 177.2 (8) | C602—C603—C604—C602vii | −87.5 (17) |
N234—C235—N236—C231 | 5.8 (14) | C601vii—C603—C604—C602vii | 1.5 (18) |
C214—C235—N236—C231 | −173.7 (8) | C602—C603—C604—C601 | 4 (2) |
C246—N241—C242—C243 | −0.5 (18) | C601vii—C603—C604—C601 | 93.4 (16) |
Zn6—N241—C242—C243 | 179.8 (10) | C65A—C601—C604—C603 | 119 (3) |
N241—C242—C243—C244 | 3 (2) | C602—C601—C604—C603 | −4 (2) |
C242—C243—C244—C245 | −4.5 (18) | C603vii—C601—C604—C603 | −85 (2) |
C242—C243—C244—C271 | 177.4 (11) | C65B—C601—C604—C603 | 163 (3) |
C243—C244—C245—C246 | 3.6 (15) | C65A—C601—C604—C602vii | −148 (3) |
C271—C244—C245—C246 | −178.3 (8) | C602—C601—C604—C602vii | 88.0 (18) |
C244—C245—C246—N241 | −1.1 (15) | C603vii—C601—C604—C602vii | 6.9 (18) |
C242—N241—C246—C245 | −0.4 (16) | C65B—C601—C604—C602vii | −105 (3) |
Zn6—N241—C246—C245 | 179.3 (7) | C604—C601—C65A—O67A | −121 (4) |
C256—N251—C252—C253 | −1.8 (11) | C602—C601—C65A—O67A | −11 (4) |
Zn1iii—N251—C252—C253 | 168.4 (6) | C603vii—C601—C65A—O67A | 97 (4) |
N251—C252—C253—C254 | 0.2 (12) | C604—C601—C65A—O66A | 66 (3) |
C252—C253—C254—C255 | 1.4 (11) | C602—C601—C65A—O66A | 176 (2) |
C252—C253—C254—C273 | −178.6 (7) | C603vii—C601—C65A—O66A | −77 (4) |
C253—C254—C255—C256 | −1.5 (11) | O67A—C65A—O66A—C68A | 13 (5) |
C273—C254—C255—C256 | 178.5 (7) | C601—C65A—O66A—C68A | −173 (3) |
C252—N251—C256—C255 | 1.7 (11) | C604—C601—C65B—O67B | 84 (9) |
Zn1iii—N251—C256—C255 | −168.7 (6) | C602—C601—C65B—O67B | −127 (6) |
C254—C255—C256—N251 | −0.1 (12) | C603vii—C601—C65B—O67B | −12 (10) |
C266—N261—C262—C263 | 2 (3) | C604—C601—C65B—O66B | −121 (4) |
Zn5Civ—N261—C262—C263 | −179.9 (17) | C602—C601—C65B—O66B | 28 (10) |
Zn5Biv—N261—C262—C263 | −179.4 (16) | C603vii—C601—C65B—O66B | 143 (4) |
Zn5Aiv—N261—C262—C263 | −172.4 (14) | O67B—C65B—O66B—C68B | −27 (10) |
C266—N261—C262—Zn5Civ | −177.9 (16) | C601—C65B—O66B—C68B | 173 (5) |
N261—C262—C263—C264 | −1 (3) | C709—C701—C702—C707 | 132 (3) |
C262—C263—C264—C265 | 0.6 (19) | C704—C701—C702—C707 | −90 (2) |
C262—C263—C264—C275 | 176.7 (12) | C706—C701—C702—C707 | −2 (2) |
C263—C264—C265—C266 | −0.8 (15) | C709—C701—C702—C703 | −140 (3) |
C275—C264—C265—C266 | −176.6 (8) | C704—C701—C702—C703 | −2 (2) |
C262—N261—C266—C265 | −2.3 (19) | C706—C701—C702—C703 | 86 (2) |
Zn5Civ—N261—C266—C265 | −179.0 (12) | C707—C702—C703—C704 | 94 (2) |
Zn5Biv—N261—C266—C265 | 179.4 (11) | C701—C702—C703—C704 | 2 (2) |
Zn5Aiv—N261—C266—C265 | 173.1 (8) | C707—C702—C703—C708 | −2 (2) |
C264—C265—C266—N261 | 1.7 (14) | C701—C702—C703—C708 | −95 (2) |
C245—C244—C271—N276 | 5.1 (11) | C709—C701—C704—C705 | −137 (3) |
C243—C244—C271—N276 | −176.8 (10) | C706—C701—C704—C705 | 0.2 (19) |
C245—C244—C271—N272 | −175.5 (8) | C702—C701—C704—C705 | 86.4 (19) |
C243—C244—C271—N272 | 2.6 (12) | C709—C701—C704—C703 | 138 (3) |
N276—C271—N272—C273 | 0.4 (11) | C706—C701—C704—C703 | −85 (2) |
C244—C271—N272—C273 | −178.9 (6) | C702—C701—C704—C703 | 2 (2) |
C271—N272—C273—N274 | −1.0 (10) | C702—C703—C704—C705 | −94.0 (19) |
C271—N272—C273—C254 | 175.8 (7) | C708—C703—C704—C705 | 1 (2) |
C253—C254—C273—N272 | −173.6 (7) | C702—C703—C704—C701 | −2 (2) |
C255—C254—C273—N272 | 6.4 (10) | C708—C703—C704—C701 | 93 (2) |
C253—C254—C273—N274 | 3.5 (10) | C701—C704—C705—C706 | 0 (2) |
C255—C254—C273—N274 | −176.4 (7) | C703—C704—C705—C706 | 91.5 (19) |
N272—C273—N274—C275 | 2.0 (10) | C701—C704—C705—C708 | −93 (2) |
C254—C273—N274—C275 | −174.8 (6) | C703—C704—C705—C708 | −1 (2) |
C273—N274—C275—N276 | −2.6 (11) | C704—C705—C706—C701 | 0.2 (19) |
C273—N274—C275—C264 | 175.7 (7) | C708—C705—C706—C701 | 101 (2) |
C265—C264—C275—N276 | −161.3 (8) | C704—C705—C706—C707 | −91 (2) |
C263—C264—C275—N276 | 22.7 (12) | C708—C705—C706—C707 | 10 (2) |
C265—C264—C275—N274 | 20.2 (12) | C709—C701—C706—C705 | 138 (3) |
C263—C264—C275—N274 | −155.7 (10) | C704—C701—C706—C705 | −0.2 (19) |
N272—C271—N276—C275 | −0.9 (11) | C702—C701—C706—C705 | −87.5 (19) |
C244—C271—N276—C275 | 178.4 (7) | C709—C701—C706—C707 | −132 (3) |
N274—C275—N276—C271 | 2.1 (11) | C704—C701—C706—C707 | 89.4 (19) |
C264—C275—N276—C271 | −176.2 (7) | C702—C701—C706—C707 | 2 (2) |
C309—C301—C302—C307 | −133 (3) | C703—C702—C707—C708 | 2 (2) |
C306—C301—C302—C307 | 1.1 (15) | C701—C702—C707—C708 | 93 (2) |
C304—C301—C302—C307 | 90.3 (13) | C703—C702—C707—C706 | −89 (2) |
C309—C301—C302—C303 | 135 (3) | C701—C702—C707—C706 | 2 (2) |
C306—C301—C302—C303 | −91.8 (13) | C705—C706—C707—C702 | 88 (2) |
C304—C301—C302—C303 | −2.5 (11) | C701—C706—C707—C702 | −2 (2) |
C307—C302—C303—C308 | −1.3 (15) | C705—C706—C707—C708 | −10 (2) |
C301—C302—C303—C308 | 89.4 (14) | C701—C706—C707—C708 | −100.0 (19) |
C307—C302—C303—C304 | −88.1 (13) | C702—C707—C708—C713 | 132 (4) |
C301—C302—C303—C304 | 2.6 (12) | C706—C707—C708—C713 | −139 (4) |
C308—C303—C304—C305 | −0.1 (15) | C702—C707—C708—C705 | −81 (2) |
C302—C303—C304—C305 | 86.4 (13) | C706—C707—C708—C705 | 9 (2) |
C308—C303—C304—C301 | −89.0 (13) | C702—C707—C708—C703 | −2 (2) |
C302—C303—C304—C301 | −2.5 (11) | C706—C707—C708—C703 | 88 (2) |
C309—C301—C304—C305 | 126 (2) | C704—C705—C708—C713 | −129 (4) |
C306—C301—C304—C305 | 0.5 (19) | C706—C705—C708—C713 | 141 (4) |
C302—C301—C304—C305 | −90.6 (14) | C704—C705—C708—C707 | 81 (2) |
C309—C301—C304—C303 | −141.0 (18) | C706—C705—C708—C707 | −10 (2) |
C306—C301—C304—C303 | 93.6 (15) | C704—C705—C708—C703 | 1 (2) |
C302—C301—C304—C303 | 2.6 (12) | C706—C705—C708—C703 | −89 (2) |
C303—C304—C305—C306 | −90.7 (18) | C702—C703—C708—C713 | −138 (4) |
C301—C304—C305—C306 | −0.5 (18) | C704—C703—C708—C713 | 131 (3) |
C303—C304—C305—C308 | 0.1 (15) | C702—C703—C708—C707 | 2 (2) |
C301—C304—C305—C308 | 90.4 (15) | C704—C703—C708—C707 | −89 (2) |
C309—C301—C306—C305 | −128 (3) | C702—C703—C708—C705 | 89.2 (19) |
C302—C301—C306—C305 | 89.9 (18) | C704—C703—C708—C705 | −1.1 (19) |
C304—C301—C306—C305 | −0.5 (19) | C704—C701—C709—O711 | −130 (4) |
C309—C301—C306—C307 | 141 (3) | C706—C701—C709—O711 | 108 (5) |
C302—C301—C306—C307 | −1.0 (14) | C702—C701—C709—O711 | −9 (6) |
C304—C301—C306—C307 | −91.3 (16) | C704—C701—C709—O710 | 41 (4) |
C304—C305—C306—C301 | 0.5 (19) | C706—C701—C709—O710 | −81 (4) |
C308—C305—C306—C301 | −86.5 (16) | C702—C701—C709—O710 | 162 (2) |
C304—C305—C306—C307 | 90.4 (14) | O711—C709—O710—C712 | −14 (5) |
C308—C305—C306—C307 | 3.4 (12) | C701—C709—O710—C712 | 174 (3) |
C301—C302—C307—C308 | −88.1 (15) | C707—C708—C713—O715 | 77 (5) |
C303—C302—C307—C308 | 1.2 (15) | C705—C708—C713—O715 | −59 (7) |
C301—C302—C307—C306 | −1.0 (14) | C703—C708—C713—O715 | −167 (3) |
C303—C302—C307—C306 | 88.4 (14) | C707—C708—C713—O714 | −72 (5) |
C301—C306—C307—C302 | 1.0 (14) | C705—C708—C713—O714 | 152 (3) |
C305—C306—C307—C302 | −90.3 (13) | C703—C708—C713—O714 | 44 (5) |
C301—C306—C307—C308 | 88.0 (13) | C708—C713—O714—C716 | 160 (4) |
C305—C306—C307—C308 | −3.3 (12) | O715—C713—O714—C716 | 3 (5) |
C304—C303—C308—C313 | −131 (2) | C95A—C90A—C91A—C92A | 84 (4) |
C302—C303—C308—C313 | 139 (2) | C90A—C91A—C92A—C93A | −17 (5) |
C304—C303—C308—C305 | 0.1 (15) | C91A—C92A—C93A—C94A | −58 (5) |
C302—C303—C308—C305 | −90.0 (15) | C92A—C93A—C94A—C95A | 80 (5) |
C304—C303—C308—C307 | 91.3 (17) | C93A—C94A—C95A—C90A | −14 (5) |
C302—C303—C308—C307 | 1.2 (15) | C91A—C90A—C95A—C94A | −62 (5) |
C304—C305—C308—C313 | 135 (2) | C95B—C90B—C91B—C92B | −61 (4) |
C306—C305—C308—C313 | −134 (2) | C90B—C91B—C92B—C93B | 55 (5) |
C304—C305—C308—C303 | −0.1 (15) | C91B—C92B—C93B—C94B | −54 (4) |
C306—C305—C308—C303 | 90.3 (14) | C92B—C93B—C94B—C95B | 63 (3) |
C304—C305—C308—C307 | −93.9 (13) | C91B—C90B—C95B—C94B | 68 (3) |
C306—C305—C308—C307 | −3.5 (12) | C93B—C94B—C95B—C90B | −73 (3) |
C302—C307—C308—C313 | −140 (2) | C95E—C90E—C91E—C92E | −18 (7) |
C306—C307—C308—C313 | 131 (2) | C90E—C91E—C92E—C93E | 73 (5) |
C302—C307—C308—C303 | −1.3 (16) | C91E—C92E—C93E—C94E | −45 (6) |
C306—C307—C308—C303 | −89.8 (13) | C92E—C93E—C94E—C95E | −26 (6) |
C302—C307—C308—C305 | 91.8 (13) | C93E—C94E—C95E—C90E | 82 (4) |
C306—C307—C308—C305 | 3.3 (12) | C91E—C90E—C95E—C94E | −53 (7) |
C306—C301—C309—O311 | 76 (4) | C95D—C90D—C91D—C92D | 9 (7) |
C302—C301—C309—O311 | −160 (3) | C90D—C91D—C92D—C93D | 64 (6) |
C304—C301—C309—O311 | −34 (4) | C91D—C92D—C93D—C94D | −92 (4) |
C306—C301—C309—O310 | −107 (2) | C92D—C93D—C94D—C95D | 28 (7) |
C302—C301—C309—O310 | 17 (4) | C93D—C94D—C95D—C90D | 46 (6) |
C304—C301—C309—O310 | 143.3 (19) | C91D—C90D—C95D—C94D | −72 (5) |
O311—C309—O310—C312 | −3 (3) | C95C—C90C—C91C—C92C | 58 (7) |
C301—C309—O310—C312 | 179.5 (18) | C90C—C91C—C92C—C93C | −64 (6) |
C303—C308—C313—O315 | 146 (3) | C91C—C92C—C93C—C94C | 59 (7) |
C305—C308—C313—O315 | 27 (4) | C92C—C93C—C94C—C95C | −49 (8) |
C307—C308—C313—O315 | −88 (3) | C93C—C94C—C95C—C90C | 49 (9) |
C303—C308—C313—O314 | −33 (3) | C91C—C90C—C95C—C94C | −53 (8) |
C305—C308—C313—O314 | −152.1 (18) |
Symmetry codes: (i) x, y+1, z+1; (ii) x, y−1, z; (iii) x, y−1, z−1; (iv) x+1, y+1, z; (v) x, y+1, z; (vi) x−1, y−1, z; (vii) −x, −y, −z. |
D—H···A | D—H | H···A | D···A | D—H···A |
C106—H106···I31Bviii | 0.95 | 2.97 | 3.563 (16) | 122 |
C112—H112···I22A | 0.95 | 3.19 | 3.807 (10) | 124 |
C113—H113···I32Aviii | 0.95 | 3.25 | 3.968 (8) | 134 |
C113—H113···I32Bviii | 0.95 | 3.19 | 3.824 (10) | 126 |
C116—H116···I42Aix | 0.95 | 3.05 | 3.749 (9) | 131 |
C116—H116···I42Bix | 0.95 | 3.18 | 3.866 (12) | 131 |
C122—H122···I31A | 0.95 | 2.95 | 3.671 (10) | 134 |
C122—H122···I31B | 0.95 | 3.01 | 3.658 (11) | 126 |
C142—H142···I21A | 0.95 | 3.28 | 3.892 (9) | 124 |
C142—H142···I21B | 0.95 | 3.21 | 3.816 (9) | 123 |
C152—H152···I41B | 0.95 | 3.16 | 3.781 (14) | 125 |
C153—H153···O515 | 0.95 | 2.48 | 3.18 (3) | 131 |
C156—H156···I42A | 0.95 | 3.07 | 3.748 (9) | 130 |
C156—H156···I42B | 0.95 | 3.02 | 3.668 (12) | 127 |
C166—H166···I32Aii | 0.95 | 3.08 | 3.713 (10) | 126 |
C166—H166···I32Bii | 0.95 | 3.11 | 3.807 (13) | 132 |
C202—H202···I61Ax | 0.95 | 3.31 | 3.892 (10) | 122 |
C202—H202···I61Bx | 0.95 | 3.11 | 3.723 (13) | 124 |
C212—H212···I11Axi | 0.95 | 3.18 | 4.012 (14) | 147 |
C212—H212···I11Bxi | 0.95 | 2.95 | 3.781 (14) | 147 |
C215—H215···I62Ax | 0.95 | 3.19 | 3.942 (11) | 138 |
C215—H215···I62Bx | 0.95 | 3.13 | 3.828 (12) | 132 |
C216—H216···I51A | 0.95 | 3.22 | 3.786 (11) | 120 |
C216—H216···I51B | 0.95 | 3.11 | 3.702 (10) | 122 |
C216—H216···I62Bx | 0.95 | 3.25 | 3.890 (16) | 127 |
C216—H216···I51C | 0.95 | 3.32 | 3.856 (11) | 118 |
C222—H222···I62A | 0.95 | 3.29 | 3.843 (11) | 119 |
C222—H222···I62B | 0.95 | 3.28 | 3.894 (12) | 124 |
C223—H223···O67Avii | 0.95 | 2.19 | 2.987 (16) | 141 |
C226—H226···I61A | 0.95 | 3.03 | 3.693 (10) | 128 |
C226—H226···I61B | 0.95 | 3.12 | 3.698 (10) | 121 |
C242—H242···I62A | 0.95 | 3.08 | 3.649 (14) | 120 |
C242—H242···I62B | 0.95 | 3.22 | 3.799 (16) | 121 |
C243—H243···O410viii | 0.95 | 2.64 | 3.53 (4) | 157 |
C246—H246···O511 | 0.95 | 2.60 | 3.32 (3) | 132 |
C252—H252···I12Aiii | 0.95 | 3.09 | 3.753 (10) | 128 |
C252—H252···I12Biii | 0.95 | 3.21 | 3.823 (10) | 124 |
C256—H256···I11Aiii | 0.95 | 3.13 | 3.705 (11) | 121 |
C256—H256···I11Biii | 0.95 | 3.19 | 3.846 (11) | 128 |
C256—H256···O67Bviii | 0.95 | 2.35 | 3.18 (3) | 145 |
C262—H262···I51Biv | 0.95 | 3.25 | 3.814 (18) | 120 |
C262—H262···I51Civ | 0.95 | 2.92 | 3.671 (15) | 137 |
C265—H265···O715xii | 0.95 | 2.55 | 3.38 (3) | 146 |
C266—H266···I52Aiv | 0.95 | 3.21 | 3.917 (13) | 132 |
C266—H266···I52Biv | 0.95 | 3.30 | 3.906 (13) | 123 |
C416—H41D···I51Biv | 0.98 | 3.18 | 4.04 (4) | 148 |
C68A—H61A···I51Axiii | 0.98 | 2.53 | 3.44 (3) | 153 |
C68A—H61C···I52A | 0.98 | 3.24 | 3.86 (3) | 123 |
Symmetry codes: (ii) x, y−1, z; (iii) x, y−1, z−1; (iv) x+1, y+1, z; (vii) −x, −y, −z; (viii) x+1, y, z; (ix) −x, −y+1, −z+1; (x) x−1, y, z; (xi) −x+1, −y+1, −z+1; (xii) −x+1, −y+1, −z; (xiii) −x−1, −y, −z. |
C123H112.85I11.99N24O12.39Zn5.99 | Z = 2 |
Mr = 4038.80 | F(000) = 3866 |
Triclinic, P1 | Dx = 1.824 Mg m−3 |
a = 14.8303 (5) Å | Cu Kα radiation, λ = 1.54184 Å |
b = 17.9130 (8) Å | Cell parameters from 12020 reflections |
c = 29.8943 (8) Å | θ = 4.1–72.8° |
α = 96.803 (3)° | µ = 21.33 mm−1 |
β = 93.488 (3)° | T = 100 K |
γ = 110.229 (4)° | Block, yellow |
V = 7355.0 (5) Å3 | 0.25 × 0.10 × 0.08 mm |
SuperNova, Dual, Cu at zero, AtlasS2 diffractometer | 25293 independent reflections |
Radiation source: micro-focus sealed X-ray tube, SuperNova (Cu) X-ray Source | 13383 reflections with I > 2σ(I) |
Mirror monochromator | Rint = 0.065 |
Detector resolution: 5.2332 pixels mm-1 | θmax = 74.3°, θmin = 3.2° |
ω scans | h = −17→18 |
Absorption correction: gaussian CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015) Numerical absorption correction based on gaussian integration over a multifaceted crystal model Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. | k = −21→22 |
Tmin = 0.065, Tmax = 0.316 | l = −37→35 |
48924 measured reflections |
Refinement on F2 | Primary atom site location: iterative |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.055 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.138 | H-atom parameters constrained |
S = 0.87 | w = 1/[σ2(Fo2) + (0.0663P)2] where P = (Fo2 + 2Fc2)/3 |
25293 reflections | (Δ/σ)max = 0.002 |
2148 parameters | Δρmax = 0.85 e Å−3 |
1062 restraints | 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) | |
Zn1 | 1.05302 (7) | 1.34626 (8) | 0.90654 (4) | 0.0573 (3) | |
Zn2 | 0.72095 (8) | 0.75335 (7) | 0.56224 (5) | 0.0687 (4) | |
Zn4 | −0.21749 (8) | 0.34862 (7) | 0.39954 (4) | 0.0541 (3) | |
Zn6 | 0.46020 (9) | 0.17386 (10) | 0.21617 (5) | 0.0739 (4) | |
N101 | 0.9438 (4) | 1.2681 (4) | 0.8587 (2) | 0.0542 (18) | |
C102 | 0.8705 (6) | 1.2912 (6) | 0.8452 (3) | 0.064 (3) | |
H102 | 0.8707 | 1.3424 | 0.8580 | 0.076* | |
C103 | 0.7957 (7) | 1.2433 (6) | 0.8138 (4) | 0.070 (3) | |
H103 | 0.7438 | 1.2604 | 0.8058 | 0.084* | |
C104 | 0.7964 (5) | 1.1694 (5) | 0.7937 (3) | 0.052 (2) | |
C105 | 0.8716 (6) | 1.1461 (6) | 0.8072 (3) | 0.060 (2) | |
H105 | 0.8745 | 1.0961 | 0.7943 | 0.072* | |
C106 | 0.9435 (6) | 1.1974 (6) | 0.8403 (3) | 0.063 (3) | |
H106 | 0.9947 | 1.1806 | 0.8501 | 0.076* | |
N111 | 0.6959 (5) | 0.8336 (4) | 0.6109 (3) | 0.058 (2) | |
C112 | 0.7572 (6) | 0.8683 (5) | 0.6487 (3) | 0.062 (3) | |
H112 | 0.8107 | 0.8519 | 0.6547 | 0.075* | |
C113 | 0.7443 (6) | 0.9274 (5) | 0.6791 (3) | 0.058 (2) | |
H113 | 0.7898 | 0.9522 | 0.7051 | 0.069* | |
C114 | 0.6664 (5) | 0.9499 (5) | 0.6719 (3) | 0.050 (2) | |
C115 | 0.6034 (6) | 0.9136 (5) | 0.6330 (3) | 0.061 (3) | |
H115 | 0.5492 | 0.9288 | 0.6266 | 0.073* | |
C116 | 0.6192 (6) | 0.8557 (6) | 0.6036 (4) | 0.072 (3) | |
H116 | 0.5746 | 0.8306 | 0.5773 | 0.086* | |
N121 | 0.2958 (5) | 1.1236 (5) | 0.7384 (3) | 0.0586 (19) | |
C122 | 0.3734 (7) | 1.1654 (7) | 0.7669 (4) | 0.091 (4) | |
H122 | 0.3692 | 1.2043 | 0.7904 | 0.110* | |
C123 | 0.4609 (7) | 1.1542 (7) | 0.7634 (4) | 0.092 (4) | |
H123 | 0.5149 | 1.1842 | 0.7850 | 0.110* | |
C124 | 0.4701 (5) | 1.1012 (5) | 0.7297 (3) | 0.049 (2) | |
C125 | 0.3911 (6) | 1.0571 (6) | 0.7004 (3) | 0.069 (3) | |
H125 | 0.3937 | 1.0182 | 0.6765 | 0.083* | |
C126 | 0.3035 (6) | 1.0716 (7) | 0.7070 (4) | 0.076 (3) | |
H126 | 0.2475 | 1.0408 | 0.6868 | 0.091* | |
C131 | 0.7163 (5) | 1.1186 (5) | 0.7592 (3) | 0.0439 (18) | |
N132 | 0.7255 (4) | 1.0548 (4) | 0.7356 (2) | 0.0511 (18) | |
C133 | 0.6526 (5) | 1.0143 (5) | 0.7030 (3) | 0.0448 (19) | |
N134 | 0.5697 (4) | 1.0286 (4) | 0.6980 (2) | 0.0476 (16) | |
C135 | 0.5640 (5) | 1.0879 (5) | 0.7271 (3) | 0.049 (2) | |
N136 | 0.6369 (4) | 1.1380 (4) | 0.7573 (2) | 0.0528 (18) | |
N141 | 0.5882 (5) | 0.6598 (4) | 0.5539 (3) | 0.057 (2) | |
C142 | 0.5296 (6) | 0.6337 (5) | 0.5157 (3) | 0.057 (2) | |
H142 | 0.5479 | 0.6590 | 0.4897 | 0.068* | |
C143 | 0.4412 (6) | 0.5694 (5) | 0.5126 (3) | 0.057 (2) | |
H143 | 0.3994 | 0.5519 | 0.4850 | 0.068* | |
C144 | 0.4159 (5) | 0.5322 (5) | 0.5498 (3) | 0.048 (2) | |
C145 | 0.4743 (7) | 0.5603 (6) | 0.5904 (4) | 0.067 (3) | |
H145 | 0.4570 | 0.5367 | 0.6169 | 0.081* | |
C146 | 0.5609 (7) | 0.6257 (6) | 0.5905 (4) | 0.078 (3) | |
H146 | 0.6020 | 0.6466 | 0.6181 | 0.093* | |
N151 | −0.0938 (5) | 0.3811 (4) | 0.4450 (3) | 0.0531 (18) | |
C152 | −0.0104 (6) | 0.4402 (5) | 0.4409 (3) | 0.0492 (19) | |
H152 | −0.0098 | 0.4755 | 0.4195 | 0.059* | |
C153 | 0.0744 (6) | 0.4508 (5) | 0.4671 (3) | 0.049 (2) | |
H153 | 0.1322 | 0.4936 | 0.4641 | 0.059* | |
C154 | 0.0743 (5) | 0.3992 (5) | 0.4973 (3) | 0.0463 (19) | |
C155 | −0.0114 (7) | 0.3404 (6) | 0.5026 (4) | 0.069 (3) | |
H155 | −0.0138 | 0.3051 | 0.5242 | 0.083* | |
C156 | −0.0944 (7) | 0.3334 (6) | 0.4757 (4) | 0.076 (3) | |
H156 | −0.1538 | 0.2930 | 0.4795 | 0.091* | |
N161 | 0.1954 (5) | 0.2185 (5) | 0.6865 (3) | 0.0563 (19) | |
C162 | 0.2725 (7) | 0.2852 (6) | 0.6891 (4) | 0.068 (3) | |
H162 | 0.3173 | 0.3010 | 0.7156 | 0.082* | |
C163 | 0.2905 (7) | 0.3326 (7) | 0.6550 (4) | 0.069 (3) | |
H163 | 0.3475 | 0.3790 | 0.6571 | 0.083* | |
C164 | 0.2207 (6) | 0.3090 (5) | 0.6170 (3) | 0.052 (2) | |
C165 | 0.1436 (7) | 0.2398 (6) | 0.6145 (3) | 0.063 (3) | |
H165 | 0.0974 | 0.2219 | 0.5885 | 0.075* | |
C166 | 0.1322 (7) | 0.1957 (7) | 0.6494 (3) | 0.065 (3) | |
H166 | 0.0777 | 0.1473 | 0.6472 | 0.078* | |
C171 | 0.3221 (6) | 0.4646 (5) | 0.5486 (3) | 0.0477 (19) | |
N172 | 0.2478 (5) | 0.4624 (4) | 0.5204 (2) | 0.0481 (16) | |
C173 | 0.1640 (6) | 0.4040 (5) | 0.5255 (3) | 0.0475 (19) | |
N174 | 0.1529 (5) | 0.3532 (4) | 0.5547 (2) | 0.0501 (17) | |
C175 | 0.2323 (6) | 0.3612 (5) | 0.5806 (3) | 0.053 (2) | |
N176 | 0.3201 (5) | 0.4158 (4) | 0.5786 (3) | 0.0507 (17) | |
N201 | −0.1815 (5) | 0.2717 (4) | 0.3528 (3) | 0.060 (2) | |
C202 | −0.2474 (6) | 0.2073 (6) | 0.3288 (4) | 0.072 (3) | |
H202 | −0.3119 | 0.1909 | 0.3364 | 0.087* | |
C203 | −0.2249 (6) | 0.1620 (6) | 0.2922 (3) | 0.067 (3) | |
H203 | −0.2742 | 0.1171 | 0.2746 | 0.081* | |
C204 | −0.1314 (6) | 0.1835 (5) | 0.2822 (3) | 0.052 (2) | |
C205 | −0.0641 (6) | 0.2502 (7) | 0.3083 (4) | 0.095 (4) | |
H205 | 0.0016 | 0.2665 | 0.3024 | 0.114* | |
C206 | −0.0901 (7) | 0.2936 (7) | 0.3427 (4) | 0.096 (4) | |
H206 | −0.0424 | 0.3402 | 0.3597 | 0.115* | |
N211 | −0.3552 (6) | −0.1239 (5) | 0.0841 (4) | 0.089 (3) | |
C212 | −0.2639 (8) | −0.1236 (6) | 0.0873 (4) | 0.089 (4) | |
H212 | −0.2483 | −0.1601 | 0.0663 | 0.106* | |
C213 | −0.1923 (7) | −0.0723 (6) | 0.1199 (4) | 0.074 (3) | |
H213 | −0.1288 | −0.0740 | 0.1215 | 0.089* | |
C214 | −0.2147 (6) | −0.0179 (6) | 0.1504 (3) | 0.062 (2) | |
C215 | −0.3087 (7) | −0.0187 (6) | 0.1479 (4) | 0.078 (3) | |
H215 | −0.3262 | 0.0170 | 0.1687 | 0.094* | |
C216 | −0.3762 (7) | −0.0722 (7) | 0.1146 (5) | 0.092 (4) | |
H216 | −0.4406 | −0.0727 | 0.1130 | 0.111* | |
N221 | 0.3143 (5) | 0.1583 (5) | 0.2094 (3) | 0.0596 (19) | |
C222 | 0.2502 (6) | 0.0995 (6) | 0.1800 (3) | 0.065 (3) | |
H222 | 0.2727 | 0.0658 | 0.1602 | 0.079* | |
C223 | 0.1533 (6) | 0.0856 (6) | 0.1773 (3) | 0.060 (2) | |
H223 | 0.1098 | 0.0438 | 0.1554 | 0.072* | |
C224 | 0.1195 (5) | 0.1325 (5) | 0.2062 (3) | 0.050 (2) | |
C225 | 0.1858 (6) | 0.1955 (6) | 0.2371 (3) | 0.060 (2) | |
H225 | 0.1652 | 0.2299 | 0.2573 | 0.073* | |
C226 | 0.2830 (6) | 0.2055 (6) | 0.2369 (3) | 0.069 (3) | |
H226 | 0.3291 | 0.2481 | 0.2574 | 0.082* | |
C231 | −0.1036 (5) | 0.1368 (5) | 0.2450 (3) | 0.051 (2) | |
N232 | −0.0095 (4) | 0.1595 (5) | 0.2411 (2) | 0.0533 (18) | |
C233 | 0.0123 (5) | 0.1145 (5) | 0.2084 (3) | 0.0456 (18) | |
N234 | −0.0483 (5) | 0.0557 (4) | 0.1777 (2) | 0.0522 (17) | |
C235 | −0.1403 (6) | 0.0432 (6) | 0.1848 (3) | 0.055 (2) | |
N236 | −0.1728 (5) | 0.0780 (5) | 0.2185 (3) | 0.0575 (19) | |
N241 | 0.5134 (5) | 0.2439 (6) | 0.1674 (3) | 0.068 (2) | |
C242 | 0.5846 (9) | 0.2327 (9) | 0.1453 (5) | 0.098 (5) | |
H242 | 0.6088 | 0.1924 | 0.1525 | 0.117* | |
C243 | 0.6236 (9) | 0.2776 (8) | 0.1126 (5) | 0.090 (4) | |
H243 | 0.6718 | 0.2669 | 0.0962 | 0.109* | |
C244 | 0.5915 (6) | 0.3392 (5) | 0.1037 (3) | 0.055 (2) | |
C245 | 0.5193 (7) | 0.3505 (6) | 0.1264 (3) | 0.064 (3) | |
H245 | 0.4951 | 0.3913 | 0.1203 | 0.076* | |
C246 | 0.4819 (8) | 0.3021 (7) | 0.1581 (4) | 0.074 (3) | |
H246 | 0.4318 | 0.3105 | 0.1740 | 0.089* | |
N251 | 0.9630 (4) | 0.3822 (5) | −0.0516 (2) | 0.0521 (18) | |
C252 | 0.9387 (6) | 0.4463 (5) | −0.0556 (3) | 0.052 (2) | |
H252 | 0.9730 | 0.4832 | −0.0745 | 0.062* | |
C253 | 0.8674 (6) | 0.4618 (6) | −0.0341 (3) | 0.051 (2) | |
H253 | 0.8520 | 0.5078 | −0.0385 | 0.062* | |
C254 | 0.8180 (5) | 0.4104 (5) | −0.0061 (3) | 0.047 (2) | |
C255 | 0.8444 (6) | 0.3441 (6) | 0.0000 (3) | 0.052 (2) | |
H255 | 0.8139 | 0.3080 | 0.0200 | 0.062* | |
C256 | 0.9161 (6) | 0.3331 (6) | −0.0240 (3) | 0.054 (2) | |
H256 | 0.9331 | 0.2875 | −0.0205 | 0.064* | |
N261 | 0.5765 (8) | 0.7057 (6) | 0.0261 (6) | 0.108 (5) | |
C262 | 0.5618 (12) | 0.6684 (9) | 0.0617 (8) | 0.156 (10) | |
H262 | 0.5350 | 0.6891 | 0.0862 | 0.187* | |
C263 | 0.5838 (12) | 0.5999 (8) | 0.0649 (6) | 0.128 (6) | |
H263 | 0.5755 | 0.5755 | 0.0916 | 0.154* | |
C264 | 0.6177 (6) | 0.5686 (6) | 0.0288 (4) | 0.062 (3) | |
C265 | 0.6342 (7) | 0.6077 (6) | −0.0069 (4) | 0.068 (3) | |
H265 | 0.6613 | 0.5885 | −0.0318 | 0.082* | |
C266 | 0.6115 (8) | 0.6762 (6) | −0.0075 (5) | 0.086 (4) | |
H266 | 0.6220 | 0.7027 | −0.0334 | 0.104* | |
C271 | 0.6341 (5) | 0.3905 (5) | 0.0698 (3) | 0.046 (2) | |
N272 | 0.7012 (4) | 0.3736 (4) | 0.0473 (2) | 0.0507 (17) | |
C273 | 0.7375 (5) | 0.4229 (5) | 0.0175 (3) | 0.048 (2) | |
N274 | 0.7130 (4) | 0.4859 (4) | 0.0094 (2) | 0.0480 (16) | |
C275 | 0.6454 (6) | 0.4969 (5) | 0.0346 (3) | 0.054 (2) | |
N276 | 0.6037 (4) | 0.4515 (4) | 0.0650 (2) | 0.0499 (18) | |
I11A | 1.1250 (3) | 1.2753 (5) | 0.9488 (2) | 0.0476 (11) | 0.42 (3) |
I12A | 1.1380 (6) | 1.4733 (5) | 0.8666 (3) | 0.0521 (12) | 0.42 (3) |
I21A | 0.7407 (2) | 0.8189 (3) | 0.49047 (12) | 0.0609 (19) | 0.40 (2) |
I22A | 0.8381 (3) | 0.6988 (3) | 0.60069 (13) | 0.0678 (18) | 0.40 (2) |
Zn3A | 0.1770 (4) | 1.1598 (3) | 0.74301 (18) | 0.0457 (9) | 0.678 (15) |
I31A | 0.21227 (18) | 1.26611 (17) | 0.81200 (9) | 0.0741 (8) | 0.678 (15) |
I32A | 0.02142 (16) | 1.04238 (15) | 0.72207 (7) | 0.0577 (7) | 0.678 (15) |
I41A | −0.2117 (2) | 0.46434 (15) | 0.35861 (8) | 0.0570 (7) | 0.77 (2) |
I42A | −0.3591 (2) | 0.2609 (3) | 0.43751 (8) | 0.0563 (6) | 0.77 (2) |
Zn5A | −0.4355 (13) | −0.1798 (11) | 0.0191 (10) | 0.087 (5) | 0.352 (11) |
I51A | −0.6041 (3) | −0.1982 (5) | 0.0370 (4) | 0.116 (3) | 0.352 (11) |
I52A | −0.3493 (7) | −0.1153 (2) | −0.0479 (2) | 0.0948 (17) | 0.352 (11) |
I61A | 0.5298 (3) | 0.2650 (3) | 0.29434 (14) | 0.0890 (10) | 0.58 (2) |
I62A | 0.4780 (5) | 0.0444 (4) | 0.1911 (2) | 0.0863 (11) | 0.58 (2) |
I11B | 1.1234 (3) | 1.2543 (7) | 0.9520 (2) | 0.0671 (13) | 0.58 (3) |
I12B | 1.1408 (5) | 1.4589 (7) | 0.8695 (2) | 0.0832 (14) | 0.58 (3) |
I21B | 0.7424 (3) | 0.8121 (3) | 0.49052 (16) | 0.150 (3) | 0.60 (2) |
I22B | 0.8405 (3) | 0.7029 (3) | 0.60215 (15) | 0.154 (4) | 0.60 (2) |
Zn3B | 0.1687 (10) | 1.1421 (12) | 0.7342 (6) | 0.100 (5) | 0.322 (15) |
I31B | 0.1836 (14) | 1.2300 (16) | 0.8104 (3) | 0.145 (4) | 0.322 (15) |
I32B | 0.0193 (3) | 1.0130 (12) | 0.7089 (7) | 0.127 (4) | 0.322 (15) |
I41B | −0.1920 (17) | 0.4687 (9) | 0.3549 (5) | 0.114 (4) | 0.23 (2) |
I42B | −0.3511 (9) | 0.2753 (12) | 0.4365 (4) | 0.079 (3) | 0.23 (2) |
Zn5B | −0.4581 (18) | −0.1882 (12) | 0.029 (1) | 0.098 (12) | 0.363 (17) |
I51B | −0.6163 (2) | −0.2212 (3) | 0.0669 (4) | 0.103 (5) | 0.363 (17) |
I52B | −0.4109 (9) | −0.1232 (3) | −0.03869 (18) | 0.100 (5) | 0.363 (17) |
I61B | 0.5289 (4) | 0.2419 (11) | 0.2908 (3) | 0.117 (2) | 0.42 (2) |
I62B | 0.4739 (6) | 0.0305 (8) | 0.1838 (4) | 0.106 (2) | 0.42 (2) |
Zn5C | −0.4726 (17) | −0.2048 (13) | 0.0482 (7) | 0.085 (5) | 0.280 (9) |
I51C | −0.6220 (3) | −0.2488 (5) | 0.0967 (4) | 0.095 (2) | 0.280 (9) |
I52C | −0.4731 (9) | −0.1412 (5) | −0.0211 (3) | 0.111 (3) | 0.280 (9) |
C301 | −0.0311 (13) | 0.5516 (14) | 0.2780 (7) | 0.137 (5) | |
C302 | −0.0722 (11) | 0.6211 (11) | 0.2959 (7) | 0.132 (5) | |
H302 | −0.1424 | 0.6135 | 0.2947 | 0.159* | |
C303 | 0.0009 (11) | 0.6450 (11) | 0.3423 (7) | 0.127 (5) | |
H303 | −0.0159 | 0.6554 | 0.3738 | 0.153* | |
C304 | 0.0465 (12) | 0.5818 (12) | 0.3246 (7) | 0.137 (6) | |
H304 | 0.0630 | 0.5448 | 0.3435 | 0.165* | |
C305 | 0.1209 (13) | 0.6427 (15) | 0.2984 (7) | 0.160 (7) | |
H305 | 0.1913 | 0.6513 | 0.2988 | 0.192* | |
C306 | 0.0456 (14) | 0.6155 (15) | 0.2549 (7) | 0.170 (7) | |
H306 | 0.0621 | 0.6052 | 0.2233 | 0.204* | |
C307 | 0.0034 (11) | 0.6848 (13) | 0.2723 (7) | 0.151 (6) | |
H307 | −0.0099 | 0.7237 | 0.2539 | 0.181* | |
C308 | 0.0778 (12) | 0.7070 (14) | 0.3174 (7) | 0.147 (6) | |
C309 | −0.071 (2) | 0.469 (2) | 0.2576 (8) | 0.195 (11) | |
O310 | −0.1654 (10) | 0.4541 (11) | 0.2406 (4) | 0.173 (6) | |
O311 | −0.047 (2) | 0.4158 (14) | 0.2523 (10) | 0.287 (13) | |
C312 | −0.2105 (18) | 0.3616 (18) | 0.2165 (9) | 0.283 (19) | |
H31A | −0.2776 | 0.3493 | 0.2041 | 0.425* | |
H31B | −0.1725 | 0.3532 | 0.1919 | 0.425* | |
H31C | −0.2087 | 0.3261 | 0.2388 | 0.425* | |
C313 | 0.1417 (14) | 0.7893 (18) | 0.3381 (10) | 0.181 (9) | |
O314 | 0.0962 (9) | 0.8228 (10) | 0.3689 (6) | 0.182 (7) | |
O315 | 0.2194 (8) | 0.8268 (12) | 0.3284 (6) | 0.244 (10) | |
C316 | 0.1504 (15) | 0.9064 (13) | 0.3908 (9) | 0.232 (14) | |
H31D | 0.1111 | 0.9238 | 0.4119 | 0.348* | |
H31E | 0.2107 | 0.9089 | 0.4074 | 0.348* | |
H31F | 0.1653 | 0.9419 | 0.3676 | 0.348* | |
C401 | −0.065 (3) | 0.2615 (18) | 0.1161 (10) | 0.107 (11) | 0.404 (7) |
C402 | 0.010 (3) | 0.297 (2) | 0.1633 (10) | 0.125 (12) | 0.404 (7) |
H402 | −0.0064 | 0.2832 | 0.1941 | 0.151* | 0.404 (7) |
C403 | 0.045 (3) | 0.3855 (19) | 0.1500 (9) | 0.128 (12) | 0.404 (7) |
H403 | 0.0459 | 0.4328 | 0.1717 | 0.153* | 0.404 (7) |
C404 | −0.035 (2) | 0.3500 (16) | 0.1050 (10) | 0.108 (11) | 0.404 (7) |
H404 | −0.0795 | 0.3760 | 0.0937 | 0.129* | 0.404 (7) |
C405 | 0.060 (3) | 0.3443 (19) | 0.0813 (9) | 0.115 (12) | 0.404 (7) |
H405 | 0.0728 | 0.3601 | 0.0507 | 0.138* | 0.404 (7) |
C406 | 0.027 (3) | 0.2573 (17) | 0.0882 (12) | 0.114 (10) | 0.404 (7) |
H406 | 0.0248 | 0.2114 | 0.0651 | 0.136* | 0.404 (7) |
C407 | 0.105 (3) | 0.293 (2) | 0.1401 (12) | 0.121 (11) | 0.404 (7) |
H407 | 0.1475 | 0.2647 | 0.1517 | 0.145* | 0.404 (7) |
C408 | 0.146 (3) | 0.384 (2) | 0.1264 (10) | 0.105 (10) | 0.404 (7) |
C409 | −0.163 (3) | 0.200 (2) | 0.1142 (12) | 0.121 (12) | 0.404 (7) |
O410 | −0.202 (2) | 0.1970 (17) | 0.0716 (10) | 0.136 (11) | 0.404 (7) |
O411 | −0.188 (2) | 0.161 (2) | 0.1378 (11) | 0.20 (2) | 0.404 (7) |
C412 | −0.295 (2) | 0.1252 (19) | 0.0609 (11) | 0.097 (10) | 0.404 (7) |
H41A | −0.3232 | 0.1228 | 0.0300 | 0.145* | 0.404 (7) |
H41B | −0.2815 | 0.0759 | 0.0633 | 0.145* | 0.404 (7) |
H41C | −0.3405 | 0.1303 | 0.0824 | 0.145* | 0.404 (7) |
C413 | 0.238 (3) | 0.426 (2) | 0.1235 (15) | 0.105 (12) | 0.404 (7) |
O414 | 0.2466 (17) | 0.5038 (17) | 0.1193 (9) | 0.138 (11) | 0.404 (7) |
O415 | 0.309 (2) | 0.402 (2) | 0.1291 (13) | 0.185 (16) | 0.404 (7) |
C416 | 0.347 (2) | 0.563 (3) | 0.1183 (13) | 0.156 (19) | 0.404 (7) |
H41D | 0.3444 | 0.6157 | 0.1153 | 0.234* | 0.404 (7) |
H41E | 0.3867 | 0.5662 | 0.1465 | 0.234* | 0.404 (7) |
H41F | 0.3758 | 0.5443 | 0.0925 | 0.234* | 0.404 (7) |
C501 | 0.394 (3) | 0.518 (3) | 0.2903 (17) | 0.180 (10) | 0.596 (7) |
C502 | 0.438 (2) | 0.599 (2) | 0.3215 (12) | 0.153 (10) | 0.596 (7) |
H502 | 0.5065 | 0.6371 | 0.3247 | 0.183* | 0.596 (7) |
C503 | 0.379 (3) | 0.547 (2) | 0.3615 (13) | 0.179 (11) | 0.596 (7) |
H503 | 0.4093 | 0.5499 | 0.3927 | 0.215* | 0.596 (7) |
C504 | 0.348 (3) | 0.472 (2) | 0.3241 (14) | 0.177 (10) | 0.596 (7) |
H504 | 0.3490 | 0.4176 | 0.3286 | 0.213* | 0.596 (7) |
C505 | 0.255 (3) | 0.490 (3) | 0.3085 (15) | 0.181 (11) | 0.596 (7) |
H505 | 0.1868 | 0.4503 | 0.3039 | 0.218* | 0.596 (7) |
C506 | 0.304 (2) | 0.540 (2) | 0.2743 (13) | 0.150 (10) | 0.596 (7) |
H506 | 0.2779 | 0.5376 | 0.2423 | 0.180* | 0.596 (7) |
C507 | 0.348 (2) | 0.616 (2) | 0.3096 (13) | 0.153 (9) | 0.596 (7) |
H507 | 0.3494 | 0.6704 | 0.3040 | 0.183* | 0.596 (7) |
C508 | 0.301 (3) | 0.574 (3) | 0.3515 (14) | 0.164 (10) | 0.596 (7) |
C509 | 0.436 (3) | 0.477 (2) | 0.2671 (16) | 0.226 (12) | 0.596 (7) |
O510 | 0.5498 (15) | 0.5236 (13) | 0.2633 (9) | 0.193 (10) | 0.596 (7) |
O511 | 0.4162 (16) | 0.4338 (15) | 0.2221 (10) | 0.225 (12) | 0.596 (7) |
C512 | 0.615 (2) | 0.498 (2) | 0.2371 (14) | 0.218 (18) | 0.596 (7) |
H51A | 0.6791 | 0.5400 | 0.2422 | 0.327* | 0.596 (7) |
H51B | 0.6185 | 0.4483 | 0.2463 | 0.327* | 0.596 (7) |
H51C | 0.5908 | 0.4881 | 0.2048 | 0.327* | 0.596 (7) |
C513 | 0.284 (4) | 0.588 (3) | 0.3982 (18) | 0.240 (16) | 0.596 (7) |
O514 | 0.2790 (19) | 0.676 (2) | 0.3921 (7) | 0.202 (11) | 0.596 (7) |
O515 | 0.180 (3) | 0.562 (3) | 0.3932 (19) | 0.45 (5) | 0.596 (7) |
C516 | 0.233 (3) | 0.711 (3) | 0.4255 (10) | 0.247 (19) | 0.596 (7) |
H51D | 0.2344 | 0.7635 | 0.4184 | 0.370* | 0.596 (7) |
H51E | 0.1661 | 0.6753 | 0.4253 | 0.370* | 0.596 (7) |
H51F | 0.2680 | 0.7184 | 0.4555 | 0.370* | 0.596 (7) |
C601 | −0.0583 (17) | 0.0313 (11) | −0.0243 (6) | 0.140 (5) | |
C602 | 0.014 (2) | −0.0174 (12) | −0.0437 (6) | 0.185 (9) | |
H602 | 0.0214 | −0.0333 | −0.0762 | 0.223* | |
C603 | −0.043 (3) | −0.0775 (14) | −0.0090 (9) | 0.220 (11) | |
H603 | −0.0730 | −0.1373 | −0.0172 | 0.264* | |
C604 | −0.094 (2) | −0.0301 (18) | 0.0071 (10) | 0.202 (10) | |
H604 | −0.1635 | −0.0527 | 0.0128 | 0.243* | |
C65A | −0.110 (3) | 0.0554 (14) | −0.0593 (6) | 0.139 (7) | 0.706 (17) |
O66A | −0.166 (2) | 0.0886 (14) | −0.0371 (6) | 0.166 (7) | 0.706 (17) |
O67A | −0.1037 (19) | 0.0500 (10) | −0.0992 (4) | 0.167 (8) | 0.706 (17) |
C68A | −0.237 (3) | 0.107 (2) | −0.0657 (10) | 0.200 (13) | 0.706 (17) |
H61A | −0.2741 | 0.1308 | −0.0465 | 0.300* | 0.706 (17) |
H61B | −0.2032 | 0.1450 | −0.0855 | 0.300* | 0.706 (17) |
H61C | −0.2807 | 0.0573 | −0.0842 | 0.300* | 0.706 (17) |
C65B | −0.121 (6) | 0.087 (4) | −0.0330 (17) | 0.131 (9) | 0.294 (17) |
O66B | −0.155 (3) | 0.0608 (19) | −0.0775 (12) | 0.106 (11) | 0.294 (17) |
O67B | −0.128 (3) | 0.1467 (18) | −0.0118 (11) | 0.125 (12) | 0.294 (17) |
C68B | −0.222 (4) | 0.098 (4) | −0.0930 (13) | 0.123 (19) | 0.294 (17) |
H68A | −0.2452 | 0.0777 | −0.1251 | 0.185* | 0.294 (17) |
H68B | −0.2778 | 0.0847 | −0.0752 | 0.185* | 0.294 (17) |
H68C | −0.1898 | 0.1565 | −0.0891 | 0.185* | 0.294 (17) |
C701 | 0.001 (3) | 0.2896 (17) | 0.1245 (8) | 0.147 (8) | 0.596 (7) |
C702 | 0.064 (2) | 0.352 (2) | 0.1698 (8) | 0.156 (9) | 0.596 (7) |
H702 | 0.0414 | 0.3551 | 0.2005 | 0.187* | 0.596 (7) |
C703 | 0.098 (2) | 0.4262 (18) | 0.1413 (8) | 0.140 (9) | 0.596 (7) |
H703 | 0.0880 | 0.4778 | 0.1515 | 0.168* | 0.596 (7) |
C704 | 0.031 (3) | 0.3635 (15) | 0.0976 (7) | 0.138 (9) | 0.596 (7) |
H704 | −0.0129 | 0.3758 | 0.0753 | 0.165* | 0.596 (7) |
C705 | 0.135 (2) | 0.3558 (15) | 0.0879 (7) | 0.133 (8) | 0.596 (7) |
H705 | 0.1545 | 0.3532 | 0.0564 | 0.159* | 0.596 (7) |
C706 | 0.104 (3) | 0.2817 (17) | 0.1107 (9) | 0.151 (9) | 0.596 (7) |
H706 | 0.1128 | 0.2299 | 0.0993 | 0.181* | 0.596 (7) |
C707 | 0.171 (3) | 0.349 (2) | 0.1600 (10) | 0.164 (9) | 0.596 (7) |
H707 | 0.2138 | 0.3361 | 0.1823 | 0.197* | 0.596 (7) |
C708 | 0.209 (3) | 0.425 (2) | 0.1307 (10) | 0.125 (9) | 0.596 (7) |
C709 | −0.096 (3) | 0.2258 (17) | 0.1240 (9) | 0.148 (8) | 0.596 (7) |
O710 | −0.126 (2) | 0.2028 (15) | 0.0794 (7) | 0.176 (9) | 0.596 (7) |
O711 | −0.129 (2) | 0.1996 (16) | 0.1517 (7) | 0.198 (11) | 0.596 (7) |
C712 | −0.221 (3) | 0.1323 (19) | 0.0714 (13) | 0.186 (13) | 0.596 (7) |
H71A | −0.2411 | 0.1171 | 0.0388 | 0.279* | 0.596 (7) |
H71B | −0.2126 | 0.0867 | 0.0839 | 0.279* | 0.596 (7) |
H71C | −0.2705 | 0.1475 | 0.0863 | 0.279* | 0.596 (7) |
C713 | 0.293 (3) | 0.480 (2) | 0.1283 (11) | 0.141 (10) | 0.596 (7) |
O714 | 0.311 (2) | 0.5436 (15) | 0.1645 (9) | 0.203 (11) | 0.596 (7) |
O715 | 0.3684 (18) | 0.4710 (18) | 0.1140 (8) | 0.178 (9) | 0.596 (7) |
C716 | 0.414 (3) | 0.602 (2) | 0.1708 (17) | 0.25 (2) | 0.596 (7) |
H71D | 0.4216 | 0.6447 | 0.1963 | 0.378* | 0.596 (7) |
H71E | 0.4582 | 0.5742 | 0.1771 | 0.378* | 0.596 (7) |
H71F | 0.4286 | 0.6266 | 0.1432 | 0.378* | 0.596 (7) |
C90A | 0.409 (3) | 1.005 (3) | 0.539 (2) | 0.33 (3) | 0.5 |
H90A | 0.3388 | 0.9730 | 0.5321 | 0.395* | 0.5 |
H90B | 0.4428 | 0.9686 | 0.5462 | 0.395* | 0.5 |
C91A | 0.448 (4) | 1.045 (4) | 0.4968 (16) | 0.31 (2) | 0.5 |
H91A | 0.4150 | 1.0096 | 0.4680 | 0.368* | 0.5 |
H91B | 0.4408 | 1.0977 | 0.4971 | 0.368* | 0.5 |
C92A | 0.556 (4) | 1.053 (4) | 0.5044 (19) | 0.34 (3) | 0.5 |
H92A | 0.5672 | 1.0065 | 0.4876 | 0.410* | 0.5 |
H92B | 0.5991 | 1.1034 | 0.4954 | 0.410* | 0.5 |
C93A | 0.569 (4) | 1.054 (4) | 0.5562 (19) | 0.37 (3) | 0.5 |
H93A | 0.6377 | 1.0657 | 0.5664 | 0.438* | 0.5 |
H93B | 0.5306 | 1.0005 | 0.5638 | 0.438* | 0.5 |
C94A | 0.534 (5) | 1.120 (3) | 0.581 (2) | 0.37 (3) | 0.5 |
H94A | 0.5657 | 1.1387 | 0.6124 | 0.441* | 0.5 |
H94B | 0.5463 | 1.1665 | 0.5644 | 0.441* | 0.5 |
C95A | 0.425 (5) | 1.072 (4) | 0.5797 (18) | 0.32 (3) | 0.5 |
H95A | 0.3865 | 1.1060 | 0.5744 | 0.384* | 0.5 |
H95B | 0.4100 | 1.0494 | 0.6081 | 0.384* | 0.5 |
C90B | 0.022 (3) | 0.935 (2) | 0.5904 (12) | 0.130 (15) | 0.34 (2) |
H90C | 0.0135 | 0.9790 | 0.6110 | 0.156* | 0.34 (2) |
H90D | −0.0334 | 0.8850 | 0.5914 | 0.156* | 0.34 (2) |
C91B | 0.116 (3) | 0.924 (3) | 0.6061 (11) | 0.145 (16) | 0.34 (2) |
H91C | 0.1674 | 0.9779 | 0.6137 | 0.174* | 0.34 (2) |
H91D | 0.1073 | 0.8994 | 0.6342 | 0.174* | 0.34 (2) |
C92B | 0.149 (3) | 0.873 (3) | 0.5720 (12) | 0.120 (14) | 0.34 (2) |
H92C | 0.1058 | 0.8165 | 0.5702 | 0.144* | 0.34 (2) |
H92D | 0.2148 | 0.8772 | 0.5829 | 0.144* | 0.34 (2) |
C93B | 0.1494 (18) | 0.897 (2) | 0.5234 (12) | 0.095 (12) | 0.34 (2) |
H93C | 0.1915 | 0.9538 | 0.5234 | 0.114* | 0.34 (2) |
H93D | 0.1700 | 0.8614 | 0.5018 | 0.114* | 0.34 (2) |
C94B | 0.0403 (19) | 0.884 (2) | 0.5126 (12) | 0.104 (12) | 0.34 (2) |
H94C | 0.0248 | 0.8853 | 0.4800 | 0.124* | 0.34 (2) |
H94D | −0.0013 | 0.8323 | 0.5205 | 0.124* | 0.34 (2) |
C95B | 0.025 (3) | 0.955 (2) | 0.5420 (12) | 0.130 (15) | 0.34 (2) |
H95C | 0.0785 | 1.0062 | 0.5408 | 0.156* | 0.34 (2) |
H95D | −0.0367 | 0.9605 | 0.5312 | 0.156* | 0.34 (2) |
C90E | 0.402 (6) | 0.679 (4) | 0.417 (2) | 0.32 (3) | 0.404 (7) |
H90G | 0.4508 | 0.6778 | 0.4404 | 0.380* | 0.404 (7) |
H90H | 0.3385 | 0.6385 | 0.4206 | 0.380* | 0.404 (7) |
C91E | 0.431 (6) | 0.664 (3) | 0.369 (3) | 0.31 (3) | 0.404 (7) |
H91G | 0.3749 | 0.6275 | 0.3480 | 0.368* | 0.404 (7) |
H91H | 0.4829 | 0.6416 | 0.3696 | 0.368* | 0.404 (7) |
C92E | 0.467 (5) | 0.751 (4) | 0.3555 (16) | 0.29 (3) | 0.404 (7) |
H92G | 0.4921 | 0.7493 | 0.3255 | 0.354* | 0.404 (7) |
H92H | 0.4136 | 0.7714 | 0.3537 | 0.354* | 0.404 (7) |
C93E | 0.548 (3) | 0.805 (3) | 0.392 (2) | 0.25 (2) | 0.404 (7) |
H93G | 0.5903 | 0.7756 | 0.4012 | 0.298* | 0.404 (7) |
H93H | 0.5881 | 0.8535 | 0.3802 | 0.298* | 0.404 (7) |
C94E | 0.500 (4) | 0.828 (3) | 0.4321 (19) | 0.24 (2) | 0.404 (7) |
H94G | 0.5007 | 0.8834 | 0.4334 | 0.287* | 0.404 (7) |
H94H | 0.5311 | 0.8221 | 0.4611 | 0.287* | 0.404 (7) |
C95E | 0.395 (4) | 0.765 (4) | 0.421 (2) | 0.32 (3) | 0.404 (7) |
H95G | 0.3638 | 0.7725 | 0.3928 | 0.387* | 0.404 (7) |
H95H | 0.3554 | 0.7722 | 0.4461 | 0.387* | 0.404 (7) |
C90D | 0.074 (4) | 0.927 (4) | 0.5161 (12) | 0.33 (2) | 0.66 (2) |
H90K | 0.0155 | 0.8991 | 0.4943 | 0.399* | 0.66 (2) |
H90L | 0.1229 | 0.9653 | 0.5005 | 0.399* | 0.66 (2) |
C91D | 0.049 (4) | 0.974 (3) | 0.5579 (16) | 0.29 (2) | 0.66 (2) |
H91K | 0.0615 | 1.0304 | 0.5542 | 0.351* | 0.66 (2) |
H91L | −0.0202 | 0.9480 | 0.5627 | 0.351* | 0.66 (2) |
C92D | 0.114 (4) | 0.968 (3) | 0.5971 (11) | 0.29 (2) | 0.66 (2) |
H92K | 0.0897 | 0.9128 | 0.6053 | 0.353* | 0.66 (2) |
H92L | 0.1147 | 1.0062 | 0.6238 | 0.353* | 0.66 (2) |
C93D | 0.218 (3) | 0.986 (3) | 0.5845 (16) | 0.32 (2) | 0.66 (2) |
H93K | 0.2373 | 1.0352 | 0.5696 | 0.387* | 0.66 (2) |
H93L | 0.2628 | 0.9965 | 0.6122 | 0.387* | 0.66 (2) |
C94D | 0.221 (3) | 0.915 (3) | 0.5525 (18) | 0.34 (2) | 0.66 (2) |
H94K | 0.2497 | 0.8820 | 0.5689 | 0.404* | 0.66 (2) |
H94L | 0.2605 | 0.9334 | 0.5275 | 0.404* | 0.66 (2) |
C95D | 0.114 (4) | 0.866 (2) | 0.5339 (19) | 0.36 (2) | 0.66 (2) |
H95K | 0.1102 | 0.8228 | 0.5091 | 0.435* | 0.66 (2) |
H95L | 0.0773 | 0.8415 | 0.5582 | 0.435* | 0.66 (2) |
C90C | 0.526 (7) | 0.506 (6) | 0.285 (2) | 0.41 (4) | 0.404 (7) |
H90E | 0.5703 | 0.5530 | 0.3065 | 0.494* | 0.404 (7) |
H90F | 0.4826 | 0.4688 | 0.3034 | 0.494* | 0.404 (7) |
C91C | 0.586 (7) | 0.463 (4) | 0.260 (3) | 0.39 (4) | 0.404 (7) |
H91E | 0.5416 | 0.4138 | 0.2400 | 0.471* | 0.404 (7) |
H91F | 0.6251 | 0.4461 | 0.2817 | 0.471* | 0.404 (7) |
C92C | 0.653 (5) | 0.519 (6) | 0.230 (3) | 0.37 (3) | 0.404 (7) |
H92E | 0.7017 | 0.5651 | 0.2503 | 0.438* | 0.404 (7) |
H92F | 0.6883 | 0.4889 | 0.2130 | 0.438* | 0.404 (7) |
C93C | 0.594 (7) | 0.548 (5) | 0.198 (2) | 0.35 (3) | 0.404 (7) |
H93E | 0.5494 | 0.5022 | 0.1763 | 0.420* | 0.404 (7) |
H93F | 0.6384 | 0.5857 | 0.1799 | 0.420* | 0.404 (7) |
C94C | 0.536 (7) | 0.592 (4) | 0.224 (3) | 0.37 (3) | 0.404 (7) |
H94E | 0.5809 | 0.6393 | 0.2453 | 0.439* | 0.404 (7) |
H94F | 0.4992 | 0.6122 | 0.2028 | 0.439* | 0.404 (7) |
C95C | 0.466 (5) | 0.534 (6) | 0.251 (3) | 0.39 (4) | 0.404 (7) |
H95E | 0.4219 | 0.4865 | 0.2301 | 0.471* | 0.404 (7) |
H95F | 0.4272 | 0.5605 | 0.2674 | 0.471* | 0.404 (7) |
U11 | U22 | U33 | U12 | U13 | U23 | |
Zn1 | 0.0277 (5) | 0.0927 (8) | 0.0411 (6) | 0.0192 (5) | −0.0006 (4) | −0.0212 (6) |
Zn2 | 0.0402 (6) | 0.0632 (8) | 0.0849 (9) | 0.0058 (5) | 0.0154 (6) | −0.0237 (7) |
Zn4 | 0.0386 (6) | 0.0669 (7) | 0.0559 (7) | 0.0226 (5) | −0.0044 (5) | −0.0010 (6) |
Zn6 | 0.0346 (6) | 0.1266 (12) | 0.0644 (8) | 0.0285 (7) | 0.0132 (6) | 0.0261 (8) |
N101 | 0.031 (3) | 0.075 (5) | 0.046 (4) | 0.012 (3) | 0.001 (3) | −0.012 (4) |
C102 | 0.054 (5) | 0.075 (6) | 0.056 (5) | 0.027 (5) | −0.024 (4) | −0.010 (5) |
C103 | 0.050 (5) | 0.077 (6) | 0.077 (7) | 0.027 (5) | −0.023 (5) | −0.016 (6) |
C104 | 0.024 (4) | 0.074 (6) | 0.047 (4) | 0.015 (4) | −0.005 (3) | −0.017 (4) |
C105 | 0.043 (5) | 0.072 (6) | 0.059 (5) | 0.026 (4) | −0.006 (4) | −0.023 (5) |
C106 | 0.038 (4) | 0.099 (7) | 0.049 (5) | 0.037 (4) | −0.016 (4) | −0.029 (5) |
N111 | 0.031 (3) | 0.059 (4) | 0.071 (5) | 0.008 (3) | 0.010 (3) | −0.016 (4) |
C112 | 0.040 (5) | 0.061 (5) | 0.075 (6) | 0.013 (4) | 0.004 (4) | −0.017 (5) |
C113 | 0.034 (4) | 0.060 (5) | 0.067 (6) | 0.012 (4) | −0.004 (4) | −0.015 (5) |
C114 | 0.025 (4) | 0.060 (5) | 0.058 (5) | 0.012 (3) | 0.003 (3) | −0.009 (4) |
C115 | 0.028 (4) | 0.065 (6) | 0.077 (6) | 0.013 (4) | −0.003 (4) | −0.023 (5) |
C116 | 0.029 (4) | 0.090 (7) | 0.074 (6) | 0.009 (4) | −0.003 (4) | −0.032 (6) |
N121 | 0.041 (4) | 0.080 (5) | 0.060 (5) | 0.029 (4) | 0.005 (3) | 0.010 (4) |
C122 | 0.046 (6) | 0.103 (8) | 0.116 (10) | 0.040 (5) | −0.018 (6) | −0.043 (7) |
C123 | 0.037 (5) | 0.111 (8) | 0.114 (9) | 0.036 (5) | −0.023 (5) | −0.047 (8) |
C124 | 0.029 (4) | 0.055 (5) | 0.058 (5) | 0.014 (3) | −0.005 (3) | −0.001 (4) |
C125 | 0.035 (4) | 0.096 (7) | 0.069 (6) | 0.028 (5) | −0.009 (4) | −0.019 (6) |
C126 | 0.030 (4) | 0.110 (8) | 0.076 (7) | 0.023 (5) | −0.011 (4) | −0.016 (6) |
C131 | 0.027 (4) | 0.051 (5) | 0.043 (4) | 0.006 (3) | −0.004 (3) | −0.004 (4) |
N132 | 0.027 (3) | 0.055 (4) | 0.061 (4) | 0.011 (3) | −0.006 (3) | −0.014 (4) |
C133 | 0.023 (3) | 0.050 (5) | 0.049 (4) | 0.004 (3) | 0.000 (3) | −0.009 (4) |
N134 | 0.026 (3) | 0.059 (4) | 0.049 (4) | 0.011 (3) | −0.003 (3) | −0.008 (3) |
C135 | 0.024 (4) | 0.061 (5) | 0.054 (5) | 0.012 (3) | −0.006 (3) | −0.003 (4) |
N136 | 0.029 (3) | 0.062 (4) | 0.060 (4) | 0.019 (3) | −0.010 (3) | −0.016 (4) |
N141 | 0.042 (4) | 0.054 (4) | 0.067 (5) | 0.016 (3) | 0.003 (3) | −0.020 (4) |
C142 | 0.042 (5) | 0.061 (5) | 0.063 (6) | 0.015 (4) | 0.012 (4) | 0.002 (4) |
C143 | 0.034 (4) | 0.061 (6) | 0.066 (6) | 0.011 (4) | 0.001 (4) | −0.005 (5) |
C144 | 0.032 (4) | 0.048 (5) | 0.061 (5) | 0.015 (3) | −0.001 (4) | −0.008 (4) |
C145 | 0.055 (6) | 0.066 (6) | 0.061 (6) | 0.004 (4) | −0.014 (4) | 0.002 (5) |
C146 | 0.057 (6) | 0.080 (7) | 0.072 (7) | 0.002 (5) | −0.012 (5) | −0.003 (6) |
N151 | 0.040 (4) | 0.052 (4) | 0.059 (5) | 0.008 (3) | −0.008 (3) | 0.009 (3) |
C152 | 0.044 (5) | 0.056 (5) | 0.048 (5) | 0.019 (4) | 0.004 (4) | 0.007 (4) |
C153 | 0.039 (4) | 0.058 (5) | 0.051 (5) | 0.019 (4) | 0.008 (4) | 0.004 (4) |
C154 | 0.033 (4) | 0.060 (5) | 0.041 (4) | 0.013 (4) | −0.003 (3) | 0.003 (4) |
C155 | 0.049 (5) | 0.074 (6) | 0.072 (7) | 0.006 (5) | −0.011 (5) | 0.020 (5) |
C156 | 0.042 (5) | 0.076 (7) | 0.088 (8) | −0.009 (4) | −0.022 (5) | 0.031 (6) |
N161 | 0.053 (4) | 0.076 (5) | 0.048 (4) | 0.035 (4) | −0.001 (3) | 0.005 (4) |
C162 | 0.056 (6) | 0.079 (7) | 0.068 (7) | 0.025 (5) | −0.014 (5) | 0.008 (6) |
C163 | 0.056 (6) | 0.073 (7) | 0.077 (7) | 0.022 (5) | −0.001 (5) | 0.012 (6) |
C164 | 0.038 (4) | 0.061 (5) | 0.054 (5) | 0.019 (4) | −0.002 (4) | −0.001 (4) |
C165 | 0.056 (6) | 0.080 (7) | 0.045 (5) | 0.021 (5) | −0.011 (4) | 0.002 (5) |
C166 | 0.057 (6) | 0.091 (7) | 0.049 (5) | 0.034 (5) | −0.007 (4) | 0.009 (5) |
C171 | 0.035 (4) | 0.048 (5) | 0.056 (5) | 0.012 (3) | 0.002 (4) | 0.005 (4) |
N172 | 0.035 (4) | 0.055 (4) | 0.047 (4) | 0.010 (3) | 0.000 (3) | −0.001 (3) |
C173 | 0.037 (4) | 0.058 (5) | 0.043 (5) | 0.014 (4) | 0.003 (3) | −0.001 (4) |
N174 | 0.035 (3) | 0.062 (4) | 0.050 (4) | 0.015 (3) | −0.004 (3) | 0.005 (3) |
C175 | 0.034 (4) | 0.056 (5) | 0.061 (6) | 0.010 (4) | −0.001 (4) | 0.002 (4) |
N176 | 0.040 (4) | 0.050 (4) | 0.057 (4) | 0.016 (3) | −0.006 (3) | −0.003 (3) |
N201 | 0.034 (4) | 0.070 (5) | 0.071 (5) | 0.019 (3) | −0.004 (3) | −0.005 (4) |
C202 | 0.034 (5) | 0.091 (7) | 0.082 (7) | 0.017 (5) | 0.012 (4) | −0.009 (6) |
C203 | 0.037 (5) | 0.076 (6) | 0.075 (7) | 0.011 (4) | 0.007 (4) | −0.017 (5) |
C204 | 0.033 (4) | 0.071 (6) | 0.052 (5) | 0.021 (4) | 0.005 (3) | 0.001 (4) |
C205 | 0.023 (4) | 0.127 (9) | 0.113 (9) | 0.014 (5) | 0.010 (5) | −0.036 (8) |
C206 | 0.030 (5) | 0.116 (9) | 0.113 (9) | 0.012 (5) | −0.001 (5) | −0.046 (8) |
N211 | 0.056 (5) | 0.072 (6) | 0.127 (9) | 0.023 (4) | −0.031 (5) | −0.018 (6) |
C212 | 0.063 (7) | 0.085 (7) | 0.114 (10) | 0.041 (6) | −0.028 (6) | −0.029 (7) |
C213 | 0.043 (5) | 0.081 (7) | 0.095 (8) | 0.026 (5) | −0.008 (5) | −0.005 (6) |
C214 | 0.038 (5) | 0.076 (6) | 0.063 (6) | 0.013 (4) | −0.002 (4) | 0.000 (5) |
C215 | 0.039 (5) | 0.083 (7) | 0.099 (8) | 0.016 (5) | 0.001 (5) | −0.016 (6) |
C216 | 0.038 (5) | 0.100 (8) | 0.129 (11) | 0.025 (5) | −0.016 (6) | −0.017 (8) |
N221 | 0.034 (4) | 0.086 (5) | 0.058 (5) | 0.020 (4) | 0.007 (3) | 0.009 (4) |
C222 | 0.043 (5) | 0.095 (7) | 0.063 (6) | 0.029 (5) | 0.014 (4) | 0.007 (5) |
C223 | 0.033 (4) | 0.096 (7) | 0.050 (5) | 0.023 (4) | 0.001 (4) | 0.001 (5) |
C224 | 0.033 (4) | 0.076 (6) | 0.042 (4) | 0.018 (4) | 0.007 (3) | 0.016 (4) |
C225 | 0.042 (5) | 0.082 (6) | 0.047 (5) | 0.013 (4) | 0.001 (4) | −0.002 (5) |
C226 | 0.026 (4) | 0.105 (7) | 0.062 (6) | 0.017 (4) | 0.000 (4) | −0.015 (6) |
C231 | 0.030 (4) | 0.065 (5) | 0.057 (5) | 0.019 (4) | 0.001 (3) | 0.005 (4) |
N232 | 0.030 (3) | 0.079 (5) | 0.051 (4) | 0.020 (3) | 0.004 (3) | 0.008 (4) |
C233 | 0.032 (4) | 0.057 (5) | 0.048 (5) | 0.014 (3) | 0.006 (3) | 0.013 (4) |
N234 | 0.032 (3) | 0.071 (5) | 0.048 (4) | 0.012 (3) | 0.002 (3) | 0.006 (4) |
C235 | 0.037 (4) | 0.070 (6) | 0.054 (5) | 0.016 (4) | −0.009 (4) | 0.012 (4) |
N236 | 0.031 (3) | 0.078 (5) | 0.058 (5) | 0.017 (3) | 0.000 (3) | −0.003 (4) |
N241 | 0.032 (4) | 0.110 (7) | 0.053 (5) | 0.021 (4) | 0.006 (3) | −0.007 (5) |
C242 | 0.089 (9) | 0.136 (11) | 0.113 (11) | 0.073 (9) | 0.066 (8) | 0.064 (9) |
C243 | 0.078 (8) | 0.119 (10) | 0.103 (10) | 0.054 (8) | 0.054 (7) | 0.047 (8) |
C244 | 0.038 (4) | 0.061 (5) | 0.049 (5) | 0.001 (4) | 0.010 (4) | −0.008 (4) |
C245 | 0.062 (6) | 0.070 (6) | 0.057 (6) | 0.021 (5) | 0.030 (5) | −0.001 (5) |
C246 | 0.068 (7) | 0.095 (8) | 0.066 (7) | 0.035 (6) | 0.033 (5) | 0.009 (6) |
N251 | 0.032 (3) | 0.085 (5) | 0.033 (3) | 0.018 (3) | 0.003 (3) | −0.007 (3) |
C252 | 0.040 (4) | 0.067 (6) | 0.046 (5) | 0.019 (4) | 0.006 (4) | 0.003 (4) |
C253 | 0.045 (5) | 0.065 (6) | 0.042 (5) | 0.020 (4) | 0.010 (4) | −0.002 (4) |
C254 | 0.029 (4) | 0.069 (5) | 0.040 (4) | 0.016 (4) | 0.004 (3) | −0.006 (4) |
C255 | 0.043 (4) | 0.076 (6) | 0.040 (4) | 0.024 (4) | 0.012 (3) | 0.006 (4) |
C256 | 0.051 (5) | 0.073 (6) | 0.046 (5) | 0.034 (4) | 0.014 (4) | 0.006 (4) |
N261 | 0.063 (6) | 0.070 (7) | 0.183 (14) | 0.032 (6) | −0.018 (8) | −0.022 (8) |
C262 | 0.131 (14) | 0.077 (11) | 0.26 (3) | 0.037 (9) | 0.117 (16) | −0.022 (12) |
C263 | 0.153 (14) | 0.092 (10) | 0.168 (16) | 0.065 (10) | 0.099 (13) | 0.019 (10) |
C264 | 0.029 (4) | 0.061 (6) | 0.085 (7) | 0.010 (4) | 0.009 (4) | −0.016 (5) |
C265 | 0.049 (5) | 0.079 (7) | 0.071 (7) | 0.026 (5) | −0.008 (5) | −0.014 (6) |
C266 | 0.068 (7) | 0.073 (7) | 0.103 (9) | 0.027 (6) | −0.051 (7) | −0.020 (7) |
C271 | 0.035 (4) | 0.055 (5) | 0.036 (4) | 0.004 (4) | 0.014 (3) | −0.005 (4) |
N272 | 0.032 (3) | 0.070 (5) | 0.046 (4) | 0.015 (3) | 0.012 (3) | −0.004 (3) |
C273 | 0.031 (4) | 0.064 (5) | 0.039 (4) | 0.009 (4) | 0.009 (3) | −0.008 (4) |
N274 | 0.032 (3) | 0.059 (4) | 0.047 (4) | 0.012 (3) | 0.007 (3) | −0.007 (3) |
C275 | 0.032 (4) | 0.064 (6) | 0.054 (5) | 0.013 (4) | 0.001 (4) | −0.019 (4) |
N276 | 0.028 (3) | 0.060 (4) | 0.053 (4) | 0.010 (3) | 0.013 (3) | −0.010 (4) |
I11A | 0.0274 (15) | 0.064 (2) | 0.0539 (13) | 0.0250 (14) | −0.0017 (8) | −0.0043 (13) |
I12A | 0.0338 (15) | 0.074 (2) | 0.0424 (15) | 0.0118 (15) | 0.0042 (10) | 0.0055 (17) |
I21A | 0.060 (2) | 0.059 (2) | 0.056 (2) | 0.0071 (13) | 0.0279 (14) | 0.0176 (15) |
I22A | 0.059 (2) | 0.080 (3) | 0.074 (3) | 0.0408 (18) | 0.0063 (15) | 0.000 (2) |
Zn3A | 0.0386 (13) | 0.0655 (18) | 0.0390 (15) | 0.0255 (11) | 0.0066 (10) | 0.0084 (11) |
I31A | 0.0636 (10) | 0.1162 (16) | 0.0510 (8) | 0.0518 (10) | 0.0026 (8) | −0.0144 (8) |
I32A | 0.0368 (6) | 0.0717 (11) | 0.0661 (13) | 0.0163 (6) | 0.0058 (4) | 0.0260 (7) |
I41A | 0.0638 (9) | 0.0711 (11) | 0.0483 (8) | 0.0348 (7) | 0.0142 (7) | 0.0183 (7) |
I42A | 0.0377 (7) | 0.0665 (12) | 0.0606 (11) | 0.0132 (7) | 0.0039 (5) | 0.0111 (8) |
Zn5A | 0.051 (4) | 0.081 (7) | 0.108 (8) | 0.016 (3) | −0.030 (4) | −0.028 (6) |
I51A | 0.0485 (15) | 0.115 (3) | 0.158 (6) | 0.0336 (17) | −0.026 (2) | −0.080 (4) |
I52A | 0.085 (4) | 0.0899 (17) | 0.0863 (19) | 0.0077 (17) | −0.030 (2) | 0.0143 (13) |
I61A | 0.0443 (12) | 0.138 (2) | 0.0727 (13) | 0.0318 (15) | −0.0063 (9) | −0.021 (2) |
I62A | 0.0819 (19) | 0.111 (2) | 0.0944 (17) | 0.0644 (13) | 0.0299 (16) | 0.021 (2) |
I11B | 0.0595 (13) | 0.104 (3) | 0.0500 (11) | 0.0557 (16) | −0.0107 (8) | −0.0167 (16) |
I12B | 0.0502 (18) | 0.104 (3) | 0.059 (2) | −0.0068 (14) | 0.0181 (15) | −0.0276 (17) |
I21B | 0.152 (4) | 0.108 (3) | 0.147 (4) | −0.001 (2) | 0.082 (3) | −0.036 (3) |
I22B | 0.065 (2) | 0.157 (4) | 0.218 (6) | 0.064 (2) | −0.029 (2) | −0.106 (5) |
Zn3B | 0.062 (6) | 0.209 (13) | 0.068 (7) | 0.091 (8) | 0.018 (4) | 0.030 (7) |
I31B | 0.154 (7) | 0.266 (13) | 0.087 (3) | 0.158 (9) | 0.056 (4) | 0.033 (5) |
I32B | 0.0273 (14) | 0.161 (8) | 0.193 (7) | 0.015 (2) | 0.001 (3) | 0.101 (7) |
I41B | 0.097 (6) | 0.145 (7) | 0.101 (6) | 0.071 (5) | −0.029 (4) | −0.037 (5) |
I42B | 0.032 (3) | 0.077 (5) | 0.126 (7) | 0.031 (3) | −0.001 (3) | −0.022 (4) |
Zn5B | 0.090 (14) | 0.046 (6) | 0.14 (3) | 0.033 (8) | −0.069 (17) | −0.031 (9) |
I51B | 0.0425 (14) | 0.091 (4) | 0.146 (11) | 0.0187 (18) | −0.025 (3) | −0.061 (5) |
I52B | 0.131 (11) | 0.077 (2) | 0.081 (3) | 0.041 (4) | −0.040 (5) | −0.0073 (19) |
I61B | 0.0463 (18) | 0.206 (6) | 0.065 (2) | −0.007 (3) | −0.0012 (14) | 0.053 (3) |
I62B | 0.082 (3) | 0.184 (6) | 0.114 (4) | 0.092 (4) | 0.071 (3) | 0.094 (4) |
Zn5C | 0.069 (6) | 0.081 (10) | 0.100 (10) | 0.046 (7) | −0.041 (7) | −0.044 (7) |
I51C | 0.0464 (15) | 0.111 (3) | 0.110 (5) | 0.0331 (17) | −0.024 (2) | −0.044 (3) |
I52C | 0.131 (6) | 0.098 (3) | 0.100 (4) | 0.058 (4) | −0.036 (4) | −0.028 (3) |
C301 | 0.108 (11) | 0.204 (15) | 0.119 (12) | 0.062 (11) | 0.049 (9) | 0.064 (12) |
C302 | 0.081 (9) | 0.169 (13) | 0.179 (15) | 0.062 (9) | 0.048 (9) | 0.078 (12) |
C303 | 0.093 (9) | 0.172 (13) | 0.155 (13) | 0.069 (9) | 0.041 (9) | 0.089 (11) |
C304 | 0.115 (11) | 0.196 (15) | 0.148 (13) | 0.086 (11) | 0.052 (10) | 0.093 (12) |
C305 | 0.091 (10) | 0.273 (18) | 0.153 (14) | 0.087 (12) | 0.038 (10) | 0.099 (14) |
C306 | 0.124 (12) | 0.272 (19) | 0.137 (13) | 0.064 (13) | 0.076 (10) | 0.110 (14) |
C307 | 0.082 (9) | 0.217 (16) | 0.183 (15) | 0.061 (10) | 0.031 (10) | 0.115 (13) |
C308 | 0.075 (9) | 0.212 (15) | 0.155 (13) | 0.026 (10) | 0.027 (9) | 0.100 (12) |
C309 | 0.157 (17) | 0.24 (2) | 0.113 (14) | −0.015 (17) | 0.049 (13) | −0.019 (16) |
O310 | 0.124 (10) | 0.287 (17) | 0.080 (7) | 0.028 (11) | 0.013 (7) | 0.057 (9) |
O311 | 0.36 (3) | 0.27 (2) | 0.30 (3) | 0.19 (2) | 0.17 (2) | 0.03 (2) |
C312 | 0.18 (2) | 0.32 (3) | 0.19 (2) | −0.11 (2) | −0.070 (19) | 0.09 (2) |
C313 | 0.066 (11) | 0.24 (2) | 0.23 (2) | 0.012 (12) | 0.003 (12) | 0.139 (17) |
O314 | 0.077 (8) | 0.226 (15) | 0.216 (16) | −0.003 (8) | 0.002 (8) | 0.117 (14) |
O315 | 0.054 (7) | 0.36 (2) | 0.29 (2) | −0.006 (9) | 0.029 (9) | 0.209 (19) |
C316 | 0.145 (17) | 0.20 (2) | 0.23 (3) | −0.107 (16) | −0.013 (17) | 0.070 (19) |
C401 | 0.110 (19) | 0.093 (18) | 0.097 (19) | 0.002 (16) | 0.029 (16) | 0.031 (16) |
C402 | 0.17 (2) | 0.096 (18) | 0.09 (2) | 0.012 (19) | 0.001 (18) | 0.058 (16) |
C403 | 0.19 (2) | 0.103 (19) | 0.050 (16) | 0.01 (2) | 0.011 (17) | 0.026 (15) |
C404 | 0.15 (2) | 0.092 (18) | 0.061 (16) | 0.020 (18) | 0.017 (17) | 0.007 (14) |
C405 | 0.100 (19) | 0.13 (2) | 0.090 (19) | 0.012 (18) | 0.048 (16) | 0.002 (17) |
C406 | 0.11 (2) | 0.108 (19) | 0.12 (2) | 0.025 (16) | 0.042 (17) | 0.035 (17) |
C407 | 0.13 (2) | 0.097 (19) | 0.12 (2) | 0.005 (18) | 0.003 (19) | 0.054 (18) |
C408 | 0.106 (18) | 0.120 (18) | 0.074 (16) | 0.014 (16) | 0.036 (15) | 0.028 (15) |
C409 | 0.11 (2) | 0.11 (2) | 0.13 (2) | 0.012 (19) | −0.01 (2) | 0.05 (2) |
O410 | 0.098 (18) | 0.16 (2) | 0.12 (2) | 0.020 (17) | 0.014 (16) | 0.01 (2) |
O411 | 0.16 (3) | 0.18 (3) | 0.15 (3) | −0.11 (2) | −0.04 (2) | 0.11 (2) |
C412 | 0.09 (2) | 0.14 (3) | 0.07 (2) | 0.04 (2) | 0.032 (17) | 0.040 (19) |
C413 | 0.075 (19) | 0.14 (2) | 0.08 (2) | 0.02 (2) | 0.020 (16) | 0.01 (2) |
O414 | 0.093 (16) | 0.18 (2) | 0.086 (16) | −0.027 (16) | −0.027 (13) | 0.045 (17) |
O415 | 0.09 (2) | 0.26 (4) | 0.18 (3) | 0.04 (2) | 0.06 (2) | −0.02 (3) |
C416 | 0.07 (2) | 0.26 (5) | 0.08 (2) | −0.02 (3) | 0.015 (18) | 0.02 (3) |
C501 | 0.175 (17) | 0.18 (2) | 0.21 (2) | 0.121 (16) | −0.044 (15) | −0.029 (16) |
C502 | 0.110 (18) | 0.21 (2) | 0.16 (2) | 0.096 (17) | −0.019 (16) | −0.02 (2) |
C503 | 0.19 (2) | 0.22 (2) | 0.17 (2) | 0.122 (18) | −0.044 (18) | 0.037 (19) |
C504 | 0.187 (19) | 0.19 (2) | 0.18 (2) | 0.112 (17) | −0.037 (17) | 0.034 (17) |
C505 | 0.17 (2) | 0.22 (2) | 0.18 (2) | 0.08 (2) | 0.007 (19) | 0.08 (2) |
C506 | 0.132 (19) | 0.21 (2) | 0.15 (2) | 0.123 (18) | 0.001 (17) | 0.01 (2) |
C507 | 0.107 (16) | 0.21 (2) | 0.17 (2) | 0.103 (16) | −0.001 (16) | 0.008 (19) |
C508 | 0.172 (19) | 0.20 (2) | 0.15 (2) | 0.092 (17) | −0.011 (17) | 0.096 (17) |
C509 | 0.138 (14) | 0.22 (2) | 0.28 (2) | 0.094 (13) | −0.082 (13) | −0.129 (16) |
O510 | 0.133 (11) | 0.192 (16) | 0.24 (2) | 0.101 (11) | −0.083 (12) | −0.116 (15) |
O511 | 0.144 (15) | 0.24 (2) | 0.28 (2) | 0.120 (14) | −0.098 (13) | −0.137 (17) |
C512 | 0.131 (15) | 0.21 (3) | 0.27 (3) | 0.082 (16) | −0.087 (16) | −0.17 (3) |
C513 | 0.22 (2) | 0.29 (3) | 0.18 (3) | 0.04 (3) | 0.05 (2) | 0.06 (3) |
O514 | 0.18 (2) | 0.37 (3) | 0.084 (13) | 0.12 (2) | 0.030 (13) | 0.066 (19) |
O515 | 0.26 (3) | 0.66 (10) | 0.63 (10) | 0.25 (5) | 0.18 (5) | 0.51 (9) |
C516 | 0.31 (5) | 0.44 (5) | 0.073 (19) | 0.25 (4) | 0.02 (3) | −0.01 (3) |
C601 | 0.237 (15) | 0.116 (10) | 0.084 (8) | 0.077 (10) | 0.024 (9) | 0.039 (7) |
C602 | 0.36 (3) | 0.125 (14) | 0.070 (10) | 0.077 (16) | 0.003 (14) | 0.029 (10) |
C603 | 0.37 (3) | 0.121 (15) | 0.119 (16) | 0.035 (17) | −0.045 (18) | 0.042 (13) |
C604 | 0.27 (2) | 0.19 (2) | 0.142 (18) | 0.061 (18) | 0.027 (18) | 0.061 (18) |
C65A | 0.288 (18) | 0.093 (12) | 0.052 (7) | 0.094 (12) | 0.006 (8) | 0.001 (7) |
O66A | 0.301 (18) | 0.136 (12) | 0.079 (9) | 0.110 (12) | 0.009 (9) | −0.011 (8) |
O67A | 0.38 (2) | 0.136 (12) | 0.047 (6) | 0.164 (15) | 0.019 (8) | 0.006 (6) |
C68A | 0.34 (3) | 0.20 (3) | 0.107 (18) | 0.17 (2) | 0.003 (18) | 0.00 (2) |
C65B | 0.23 (2) | 0.093 (13) | 0.083 (13) | 0.075 (14) | 0.010 (13) | 0.019 (11) |
O66B | 0.18 (2) | 0.086 (18) | 0.090 (14) | 0.088 (18) | 0.022 (13) | 0.014 (12) |
O67B | 0.19 (3) | 0.077 (14) | 0.109 (18) | 0.042 (17) | 0.044 (17) | 0.019 (12) |
C68B | 0.23 (4) | 0.16 (4) | 0.055 (17) | 0.15 (4) | 0.04 (2) | 0.01 (2) |
C701 | 0.32 (2) | 0.126 (13) | 0.069 (12) | 0.161 (13) | 0.022 (13) | 0.036 (11) |
C702 | 0.27 (2) | 0.19 (2) | 0.075 (15) | 0.158 (18) | 0.011 (17) | 0.022 (16) |
C703 | 0.23 (2) | 0.178 (19) | 0.065 (13) | 0.143 (17) | 0.010 (16) | 0.013 (15) |
C704 | 0.27 (2) | 0.143 (17) | 0.064 (14) | 0.161 (17) | −0.004 (17) | 0.013 (13) |
C705 | 0.25 (2) | 0.155 (17) | 0.049 (11) | 0.144 (16) | 0.009 (15) | 0.005 (12) |
C706 | 0.29 (2) | 0.141 (17) | 0.077 (15) | 0.154 (17) | 0.005 (17) | 0.010 (14) |
C707 | 0.25 (2) | 0.20 (2) | 0.104 (17) | 0.154 (18) | 0.003 (18) | 0.025 (17) |
C708 | 0.175 (17) | 0.158 (16) | 0.065 (14) | 0.090 (12) | 0.012 (12) | 0.017 (12) |
C709 | 0.32 (2) | 0.118 (14) | 0.069 (9) | 0.156 (14) | 0.027 (13) | 0.032 (10) |
O710 | 0.34 (3) | 0.170 (16) | 0.073 (9) | 0.157 (16) | 0.018 (13) | 0.029 (10) |
O711 | 0.36 (3) | 0.159 (17) | 0.058 (9) | 0.079 (18) | 0.014 (14) | 0.021 (11) |
C712 | 0.34 (3) | 0.17 (2) | 0.10 (2) | 0.153 (19) | 0.025 (17) | 0.014 (16) |
C713 | 0.177 (17) | 0.166 (17) | 0.088 (17) | 0.073 (13) | 0.034 (13) | 0.005 (13) |
O714 | 0.199 (19) | 0.206 (17) | 0.168 (18) | 0.048 (14) | 0.050 (15) | −0.056 (15) |
O715 | 0.169 (17) | 0.22 (2) | 0.124 (16) | 0.068 (14) | 0.025 (12) | −0.045 (16) |
C716 | 0.22 (2) | 0.25 (3) | 0.22 (4) | 0.01 (2) | 0.05 (2) | −0.04 (3) |
C90A | 0.34 (4) | 0.33 (4) | 0.38 (5) | 0.18 (3) | −0.05 (4) | 0.13 (4) |
C91A | 0.32 (4) | 0.28 (4) | 0.38 (5) | 0.15 (3) | −0.04 (4) | 0.19 (3) |
C92A | 0.37 (4) | 0.29 (4) | 0.41 (5) | 0.15 (3) | −0.04 (4) | 0.16 (4) |
C93A | 0.40 (4) | 0.32 (4) | 0.41 (5) | 0.15 (4) | −0.04 (4) | 0.16 (4) |
C94A | 0.38 (4) | 0.35 (4) | 0.40 (5) | 0.16 (4) | −0.04 (4) | 0.14 (4) |
C95A | 0.32 (4) | 0.31 (4) | 0.36 (5) | 0.16 (4) | −0.08 (4) | 0.10 (4) |
C90B | 0.11 (3) | 0.11 (2) | 0.14 (3) | −0.01 (2) | 0.02 (2) | 0.06 (2) |
C91B | 0.18 (3) | 0.10 (2) | 0.16 (3) | 0.04 (2) | −0.03 (2) | 0.07 (2) |
C92B | 0.13 (3) | 0.10 (2) | 0.15 (3) | 0.072 (19) | −0.02 (2) | 0.03 (2) |
C93B | 0.060 (18) | 0.08 (2) | 0.14 (3) | 0.026 (15) | 0.005 (18) | 0.002 (19) |
C94B | 0.053 (16) | 0.11 (2) | 0.15 (3) | 0.055 (15) | −0.018 (16) | −0.038 (19) |
C95B | 0.09 (2) | 0.10 (2) | 0.17 (3) | 0.010 (19) | 0.01 (2) | −0.01 (2) |
C90E | 0.30 (4) | 0.39 (4) | 0.29 (4) | 0.14 (4) | 0.05 (4) | 0.14 (4) |
C91E | 0.28 (4) | 0.39 (4) | 0.28 (4) | 0.11 (4) | 0.10 (4) | 0.17 (4) |
C92E | 0.26 (4) | 0.37 (4) | 0.29 (4) | 0.09 (4) | 0.06 (3) | 0.20 (4) |
C93E | 0.21 (4) | 0.32 (4) | 0.25 (4) | 0.09 (3) | 0.00 (3) | 0.20 (4) |
C94E | 0.16 (3) | 0.33 (4) | 0.29 (4) | 0.13 (3) | −0.01 (3) | 0.15 (4) |
C95E | 0.30 (4) | 0.37 (4) | 0.31 (4) | 0.11 (4) | 0.02 (4) | 0.13 (4) |
C90D | 0.35 (4) | 0.37 (4) | 0.25 (3) | 0.15 (3) | −0.08 (3) | −0.07 (3) |
C91D | 0.31 (4) | 0.38 (4) | 0.18 (3) | 0.16 (3) | 0.00 (3) | −0.08 (3) |
C92D | 0.30 (4) | 0.40 (4) | 0.17 (3) | 0.16 (3) | −0.02 (3) | −0.12 (3) |
C93D | 0.33 (4) | 0.40 (4) | 0.18 (3) | 0.12 (3) | −0.05 (3) | −0.10 (3) |
C94D | 0.36 (4) | 0.35 (4) | 0.29 (3) | 0.16 (3) | −0.08 (3) | −0.08 (3) |
C95D | 0.37 (4) | 0.37 (4) | 0.32 (4) | 0.17 (3) | −0.11 (3) | −0.07 (3) |
C90C | 0.37 (5) | 0.44 (5) | 0.38 (5) | 0.13 (4) | −0.08 (4) | −0.01 (4) |
C91C | 0.36 (5) | 0.41 (5) | 0.37 (5) | 0.15 (4) | −0.07 (4) | −0.05 (4) |
C92C | 0.35 (5) | 0.39 (5) | 0.34 (5) | 0.16 (4) | −0.06 (4) | −0.04 (4) |
C93C | 0.35 (5) | 0.38 (5) | 0.33 (5) | 0.18 (4) | −0.07 (4) | −0.01 (4) |
C94C | 0.35 (5) | 0.41 (5) | 0.33 (5) | 0.16 (4) | −0.10 (4) | 0.03 (4) |
C95C | 0.36 (5) | 0.43 (5) | 0.36 (5) | 0.14 (4) | −0.11 (4) | 0.04 (4) |
Zn1—N101 | 2.074 (6) | C307—H307 | 1.0000 |
Zn1—N251i | 2.090 (6) | C308—C313 | 1.48 (4) |
Zn1—I11A | 2.348 (9) | C309—O311 | 1.12 (4) |
Zn1—I12B | 2.425 (11) | C309—O310 | 1.39 (3) |
Zn1—I12A | 2.652 (8) | O310—C312 | 1.61 (3) |
Zn1—I11B | 2.683 (11) | C312—H31A | 0.9800 |
Zn2—N111 | 2.064 (7) | C312—H31B | 0.9800 |
Zn2—N141 | 2.076 (7) | C312—H31C | 0.9800 |
Zn2—I21B | 2.488 (5) | C313—O315 | 1.19 (2) |
Zn2—I22B | 2.548 (4) | C313—O314 | 1.37 (3) |
Zn2—I22A | 2.548 (4) | O314—C316 | 1.48 (3) |
Zn2—I21A | 2.550 (3) | C316—H31D | 0.9800 |
Zn4—N201 | 2.068 (8) | C316—H31E | 0.9800 |
Zn4—N151 | 2.080 (7) | C316—H31F | 0.9800 |
Zn4—I42B | 2.383 (16) | C401—C409 | 1.48 (5) |
Zn4—I41A | 2.509 (2) | C401—C404 | 1.57 (3) |
Zn4—I42A | 2.569 (4) | C401—C402 | 1.65 (4) |
Zn4—I41B | 2.593 (15) | C401—C406 | 1.66 (4) |
Zn6—N241 | 2.052 (9) | C402—C403 | 1.60 (4) |
Zn6—N221 | 2.077 (7) | C402—C407 | 1.63 (4) |
Zn6—I61B | 2.392 (12) | C402—H402 | 1.0000 |
Zn6—I62A | 2.459 (6) | C403—C404 | 1.64 (3) |
Zn6—I61A | 2.613 (4) | C403—C408 | 1.70 (4) |
Zn6—I62B | 2.714 (15) | C403—H403 | 1.0000 |
N101—C106 | 1.318 (11) | C404—C405 | 1.64 (4) |
N101—C102 | 1.346 (11) | C404—H404 | 1.0000 |
C102—C103 | 1.368 (12) | C405—C406 | 1.51 (3) |
C102—H102 | 0.9500 | C405—C408 | 1.70 (4) |
C103—C104 | 1.391 (13) | C405—H405 | 1.0000 |
C103—H103 | 0.9500 | C406—C407 | 1.79 (4) |
C104—C105 | 1.375 (11) | C406—H406 | 1.0000 |
C104—C131 | 1.477 (10) | C407—C408 | 1.65 (4) |
C105—C106 | 1.392 (11) | C407—H407 | 1.0000 |
C105—H105 | 0.9500 | C408—C413 | 1.32 (5) |
C106—H106 | 0.9500 | C409—O411 | 1.05 (3) |
N111—C116 | 1.343 (11) | C409—O410 | 1.35 (3) |
N111—C112 | 1.345 (12) | O410—C412 | 1.51 (3) |
C112—C113 | 1.385 (12) | C412—H41A | 0.9800 |
C112—H112 | 0.9500 | C412—H41B | 0.9800 |
C113—C114 | 1.363 (11) | C412—H41C | 0.9800 |
C113—H113 | 0.9500 | C413—O415 | 1.27 (3) |
C114—C115 | 1.385 (11) | C413—O414 | 1.38 (4) |
C114—C133 | 1.474 (11) | O414—C416 | 1.50 (3) |
C115—C116 | 1.370 (12) | C416—H41D | 0.9800 |
C115—H115 | 0.9500 | C416—H41E | 0.9800 |
C116—H116 | 0.9500 | C416—H41F | 0.9800 |
N121—C126 | 1.279 (12) | C501—C509 | 1.28 (5) |
N121—C122 | 1.321 (12) | C501—C504 | 1.44 (5) |
N121—Zn3B | 2.023 (15) | C501—C502 | 1.53 (5) |
N121—Zn3A | 2.085 (9) | C501—C506 | 1.58 (4) |
C122—C123 | 1.389 (13) | C502—C507 | 1.50 (3) |
C122—H122 | 0.9500 | C502—C503 | 1.69 (5) |
C123—C124 | 1.347 (13) | C502—H502 | 1.0000 |
C123—H123 | 0.9500 | C503—C508 | 1.43 (4) |
C124—C125 | 1.354 (11) | C503—C504 | 1.564 (19) |
C124—C135 | 1.498 (10) | C503—H503 | 1.0000 |
C125—C126 | 1.431 (12) | C504—C505 | 1.58 (5) |
C125—H125 | 0.9500 | C504—H504 | 1.0000 |
C126—H126 | 0.9500 | C505—C506 | 1.50 (4) |
C131—N132 | 1.324 (10) | C505—C508 | 1.77 (6) |
C131—N136 | 1.337 (9) | C505—H505 | 1.0000 |
N132—C133 | 1.344 (9) | C506—C507 | 1.53 (5) |
C133—N134 | 1.343 (9) | C506—H506 | 1.0000 |
N134—C135 | 1.319 (10) | C507—C508 | 1.61 (5) |
C135—N136 | 1.345 (10) | C507—H507 | 1.0000 |
N141—C142 | 1.323 (11) | C508—C513 | 1.44 (6) |
N141—C146 | 1.333 (13) | C509—O511 | 1.43 (4) |
C142—C143 | 1.404 (12) | C509—O510 | 1.63 (4) |
C142—H142 | 0.9500 | O510—C512 | 1.44 (3) |
C143—C144 | 1.371 (12) | C512—H51A | 0.9800 |
C143—H143 | 0.9500 | C512—H51B | 0.9800 |
C144—C145 | 1.378 (12) | C512—H51C | 0.9800 |
C144—C171 | 1.491 (11) | C513—O515 | 1.44 (4) |
C145—C146 | 1.407 (13) | C513—O514 | 1.65 (4) |
C145—H145 | 0.9500 | O514—C516 | 1.44 (3) |
C146—H146 | 0.9500 | C516—H51D | 0.9800 |
N151—C156 | 1.324 (11) | C516—H51E | 0.9800 |
N151—C152 | 1.345 (11) | C516—H51F | 0.9800 |
C152—C153 | 1.382 (11) | C601—C65A | 1.45 (3) |
C152—H152 | 0.9500 | C601—C604 | 1.51 (3) |
C153—C154 | 1.368 (11) | C601—C65B | 1.61 (4) |
C153—H153 | 0.9500 | C601—C603vii | 1.65 (3) |
C154—C155 | 1.374 (12) | C601—C602 | 1.69 (3) |
C154—C173 | 1.501 (11) | C602—C604vii | 1.50 (3) |
C155—C156 | 1.387 (12) | C602—C603 | 1.65 (3) |
C155—H155 | 0.9500 | C602—H602 | 1.0000 |
C156—H156 | 0.9500 | C603—C604 | 1.38 (4) |
N161—C162 | 1.327 (13) | C603—C601vii | 1.65 (3) |
N161—C166 | 1.332 (11) | C603—H603 | 1.0000 |
N161—Zn3Bii | 2.056 (16) | C604—C602vii | 1.50 (3) |
N161—Zn3Aii | 2.078 (10) | C604—H604 | 1.0000 |
C162—C163 | 1.385 (14) | C65A—O67A | 1.20 (2) |
C162—H162 | 0.9500 | C65A—O66A | 1.34 (3) |
C163—C164 | 1.407 (13) | O66A—C68A | 1.46 (2) |
C163—H163 | 0.9500 | C68A—H61A | 0.9800 |
C164—C165 | 1.356 (13) | C68A—H61B | 0.9800 |
C164—C175 | 1.498 (12) | C68A—H61C | 0.9800 |
C165—C166 | 1.366 (13) | C65B—O67B | 1.22 (3) |
C165—H165 | 0.9500 | C65B—O66B | 1.36 (3) |
C166—H166 | 0.9500 | O66B—C68B | 1.46 (3) |
C171—N176 | 1.319 (10) | C68B—H68A | 0.9800 |
C171—N172 | 1.333 (10) | C68B—H68B | 0.9800 |
N172—C173 | 1.350 (10) | C68B—H68C | 0.9800 |
C173—N174 | 1.311 (10) | C701—C709 | 1.49 (5) |
N174—C175 | 1.323 (10) | C701—C704 | 1.58 (3) |
C175—N176 | 1.341 (11) | C701—C702 | 1.65 (4) |
N201—C202 | 1.318 (12) | C701—C706 | 1.66 (4) |
N201—C206 | 1.340 (12) | C702—C703 | 1.61 (4) |
C202—C203 | 1.411 (13) | C702—C707 | 1.64 (4) |
C202—H202 | 0.9500 | C702—H702 | 1.0000 |
C203—C204 | 1.367 (11) | C703—C704 | 1.63 (3) |
C203—H203 | 0.9500 | C703—C708 | 1.70 (4) |
C204—C205 | 1.376 (14) | C703—H703 | 1.0000 |
C204—C231 | 1.477 (12) | C704—C705 | 1.64 (4) |
C205—C206 | 1.369 (15) | C704—H704 | 1.0000 |
C205—H205 | 0.9500 | C705—C706 | 1.51 (3) |
C206—H206 | 0.9500 | C705—C708 | 1.70 (4) |
N211—C216 | 1.348 (15) | C705—H705 | 1.0000 |
N211—C212 | 1.349 (13) | C706—C707 | 1.78 (4) |
N211—Zn5C | 1.99 (2) | C706—H706 | 1.0000 |
N211—Zn5B | 2.09 (3) | C707—C708 | 1.66 (4) |
N211—Zn5A | 2.15 (3) | C707—H707 | 1.0000 |
C212—C213 | 1.382 (14) | C708—C713 | 1.31 (5) |
C212—H212 | 0.9500 | C709—O711 | 1.07 (3) |
C213—C214 | 1.394 (14) | C709—O710 | 1.35 (3) |
C213—H213 | 0.9500 | O710—C712 | 1.51 (4) |
C214—C215 | 1.385 (12) | C712—H71A | 0.9800 |
C214—C235 | 1.495 (12) | C712—H71B | 0.9800 |
C215—C216 | 1.380 (15) | C712—H71C | 0.9800 |
C215—H215 | 0.9500 | C713—O715 | 1.27 (3) |
C216—H216 | 0.9500 | C713—O714 | 1.41 (4) |
N221—C226 | 1.327 (12) | O714—C716 | 1.50 (3) |
N221—C222 | 1.332 (12) | C716—H71D | 0.9800 |
C222—C223 | 1.366 (11) | C716—H71E | 0.9800 |
C222—H222 | 0.9500 | C716—H71F | 0.9800 |
C223—C224 | 1.371 (12) | C90A—C95A | 1.55 (2) |
C223—H223 | 0.9500 | C90A—C91A | 1.56 (2) |
C224—C225 | 1.403 (12) | C90A—H90A | 0.9900 |
C224—C233 | 1.516 (10) | C90A—H90B | 0.9900 |
C225—C226 | 1.390 (12) | C91A—C92A | 1.56 (2) |
C225—H225 | 0.9500 | C91A—H91A | 0.9900 |
C226—H226 | 0.9500 | C91A—H91B | 0.9900 |
C231—N236 | 1.321 (11) | C92A—C93A | 1.55 (2) |
C231—N232 | 1.328 (10) | C92A—H92A | 0.9900 |
N232—C233 | 1.318 (11) | C92A—H92B | 0.9900 |
C233—N234 | 1.333 (11) | C93A—C94A | 1.57 (2) |
N234—C235 | 1.338 (11) | C93A—H93A | 0.9900 |
C235—N236 | 1.324 (12) | C93A—H93B | 0.9900 |
N241—C246 | 1.331 (13) | C94A—C95A | 1.54 (2) |
N241—C242 | 1.339 (12) | C94A—H94A | 0.9900 |
C242—C243 | 1.368 (14) | C94A—H94B | 0.9900 |
C242—H242 | 0.9500 | C95A—H95A | 0.9900 |
C243—C244 | 1.390 (14) | C95A—H95B | 0.9900 |
C243—H243 | 0.9500 | C90B—C91B | 1.524 (19) |
C244—C245 | 1.361 (12) | C90B—C95B | 1.53 (2) |
C244—C271 | 1.471 (12) | C90B—H90C | 0.9900 |
C245—C246 | 1.374 (13) | C90B—H90D | 0.9900 |
C245—H245 | 0.9500 | C91B—C92B | 1.500 (19) |
C246—H246 | 0.9500 | C91B—H91C | 0.9900 |
N251—C256 | 1.326 (11) | C91B—H91D | 0.9900 |
N251—C252 | 1.333 (11) | C92B—C93B | 1.563 (19) |
N251—Zn1iii | 2.090 (6) | C92B—H92C | 0.9900 |
C252—C253 | 1.361 (11) | C92B—H92D | 0.9900 |
C252—H252 | 0.9500 | C93B—C94B | 1.562 (19) |
C253—C254 | 1.369 (11) | C93B—H93C | 0.9900 |
C253—H253 | 0.9500 | C93B—H93D | 0.9900 |
C254—C255 | 1.401 (12) | C94B—C95B | 1.545 (19) |
C254—C273 | 1.492 (10) | C94B—H94C | 0.9900 |
C255—C256 | 1.372 (11) | C94B—H94D | 0.9900 |
C255—H255 | 0.9500 | C95B—H95C | 0.9900 |
C256—H256 | 0.9500 | C95B—H95D | 0.9900 |
N261—C266 | 1.298 (18) | C90E—C91E | 1.55 (2) |
N261—C262 | 1.31 (2) | C90E—C95E | 1.56 (2) |
N261—Zn5Civ | 2.04 (2) | C90E—H90G | 0.9900 |
N261—Zn5Biv | 2.13 (2) | C90E—H90H | 0.9900 |
N261—Zn5Aiv | 2.15 (2) | C91E—C92E | 1.56 (2) |
C262—C263 | 1.39 (2) | C91E—H91G | 0.9900 |
C262—Zn5Civ | 2.56 (3) | C91E—H91H | 0.9900 |
C262—H262 | 0.9500 | C92E—C93E | 1.53 (2) |
C263—C264 | 1.360 (16) | C92E—H92G | 0.9900 |
C263—H263 | 0.9500 | C92E—H92H | 0.9900 |
C264—C265 | 1.334 (14) | C93E—C94E | 1.52 (2) |
C264—C275 | 1.502 (14) | C93E—H93G | 0.9900 |
C265—C266 | 1.382 (14) | C93E—H93H | 0.9900 |
C265—H265 | 0.9500 | C94E—C95E | 1.56 (2) |
C266—H266 | 0.9500 | C94E—H94G | 0.9900 |
C271—N272 | 1.333 (9) | C94E—H94H | 0.9900 |
C271—N276 | 1.338 (11) | C95E—H95G | 0.9900 |
N272—C273 | 1.333 (10) | C95E—H95H | 0.9900 |
C273—N274 | 1.344 (11) | C90D—C95D | 1.55 (2) |
N274—C275 | 1.344 (10) | C90D—C91D | 1.556 (19) |
C275—N276 | 1.330 (11) | C90D—H90K | 0.9900 |
Zn3A—N161v | 2.078 (10) | C90D—H90L | 0.9900 |
Zn3A—I32A | 2.509 (5) | C91D—C92D | 1.52 (2) |
Zn3A—I31A | 2.530 (5) | C91D—H91K | 0.9900 |
Zn5A—N261vi | 2.15 (2) | C91D—H91L | 0.9900 |
Zn5A—I51A | 2.51 (2) | C92D—C93D | 1.53 (2) |
Zn5A—I52A | 2.61 (3) | C92D—H92K | 0.9900 |
Zn3B—N161v | 2.056 (16) | C92D—H92L | 0.9900 |
Zn3B—I31B | 2.561 (15) | C93D—C94D | 1.524 (19) |
Zn3B—I32B | 2.582 (15) | C93D—H93K | 0.9900 |
Zn5B—N261vi | 2.13 (2) | C93D—H93L | 0.9900 |
Zn5B—I52B | 2.48 (3) | C94D—C95D | 1.55 (2) |
Zn5B—I51B | 2.57 (3) | C94D—H94K | 0.9900 |
Zn5C—N261vi | 2.04 (2) | C94D—H94L | 0.9900 |
Zn5C—I52C | 2.481 (19) | C95D—H95K | 0.9900 |
Zn5C—C262vi | 2.56 (3) | C95D—H95L | 0.9900 |
Zn5C—I51C | 2.66 (3) | C90C—C91C | 1.54 (2) |
C301—C309 | 1.44 (3) | C90C—C95C | 1.55 (2) |
C301—C306 | 1.57 (2) | C90C—H90E | 0.9900 |
C301—C302 | 1.62 (3) | C90C—H90F | 0.9900 |
C301—C304 | 1.66 (3) | C91C—C92C | 1.54 (2) |
C302—C307 | 1.57 (2) | C91C—H91E | 0.9900 |
C302—C303 | 1.63 (2) | C91C—H91F | 0.9900 |
C302—H302 | 1.0000 | C92C—C93C | 1.53 (2) |
C303—C304 | 1.57 (2) | C92C—H92E | 0.9900 |
C303—C308 | 1.59 (2) | C92C—H92F | 0.9900 |
C303—H303 | 1.0000 | C93C—C94C | 1.55 (2) |
C304—C305 | 1.58 (2) | C93C—H93E | 0.9900 |
C304—H304 | 1.0000 | C93C—H93F | 0.9900 |
C305—C308 | 1.57 (3) | C94C—C95C | 1.54 (2) |
C305—C306 | 1.57 (3) | C94C—H94E | 0.9900 |
C305—H305 | 1.0000 | C94C—H94F | 0.9900 |
C306—C307 | 1.62 (3) | C95C—H95E | 0.9900 |
C306—H306 | 1.0000 | C95C—H95F | 0.9900 |
C307—C308 | 1.61 (3) | ||
N101—Zn1—N251i | 96.5 (3) | C409—C401—C406 | 129 (3) |
N101—Zn1—I11A | 111.0 (3) | C404—C401—C406 | 85 (2) |
N251i—Zn1—I11A | 106.2 (3) | C402—C401—C406 | 90 (3) |
N101—Zn1—I12B | 106.5 (3) | C403—C402—C407 | 83 (2) |
N251i—Zn1—I12B | 108.2 (3) | C403—C402—C401 | 90.9 (16) |
N101—Zn1—I12A | 105.3 (3) | C407—C402—C401 | 95 (2) |
N251i—Zn1—I12A | 104.4 (3) | C403—C402—H402 | 125.3 |
I11A—Zn1—I12A | 128.60 (19) | C407—C402—H402 | 125.3 |
N101—Zn1—I11B | 106.4 (3) | C401—C402—H402 | 125.3 |
N251i—Zn1—I11B | 106.3 (2) | C402—C403—C404 | 88 (2) |
I12B—Zn1—I11B | 128.33 (17) | C402—C403—C408 | 98.5 (19) |
N111—Zn2—N141 | 100.5 (3) | C404—C403—C408 | 100 (2) |
N111—Zn2—I21B | 108.6 (3) | C402—C403—H403 | 121.2 |
N141—Zn2—I21B | 108.0 (3) | C404—C403—H403 | 121.2 |
N111—Zn2—I22B | 105.4 (2) | C408—C403—H403 | 121.2 |
N141—Zn2—I22B | 106.3 (3) | C401—C404—C403 | 92.5 (19) |
I21B—Zn2—I22B | 125.28 (17) | C401—C404—C405 | 92.8 (19) |
N111—Zn2—I22A | 106.8 (2) | C403—C404—C405 | 82 (2) |
N141—Zn2—I22A | 105.0 (3) | C401—C404—H404 | 125.8 |
N111—Zn2—I21A | 106.0 (3) | C403—C404—H404 | 125.8 |
N141—Zn2—I21A | 108.5 (3) | C405—C404—H404 | 125.8 |
I22A—Zn2—I21A | 127.01 (13) | C406—C405—C404 | 87 (2) |
N201—Zn4—N151 | 97.0 (3) | C406—C405—C408 | 99 (2) |
N201—Zn4—I42B | 110.6 (4) | C404—C405—C408 | 99.8 (18) |
N151—Zn4—I42B | 107.5 (3) | C406—C405—H405 | 121.1 |
N201—Zn4—I41A | 104.0 (2) | C404—C405—H405 | 121.1 |
N151—Zn4—I41A | 109.6 (2) | C408—C405—H405 | 121.1 |
N201—Zn4—I42A | 106.8 (2) | C405—C406—C401 | 94.8 (19) |
N151—Zn4—I42A | 107.2 (2) | C405—C406—C407 | 86 (2) |
I41A—Zn4—I42A | 127.75 (10) | C401—C406—C407 | 89.5 (19) |
N201—Zn4—I41B | 99.7 (5) | C405—C406—H406 | 125.2 |
N151—Zn4—I41B | 105.6 (4) | C401—C406—H406 | 125.2 |
I42B—Zn4—I41B | 131.3 (4) | C407—C406—H406 | 125.2 |
N241—Zn6—N221 | 102.9 (3) | C402—C407—C408 | 99 (2) |
N241—Zn6—I61B | 111.9 (4) | C402—C407—C406 | 86 (2) |
N221—Zn6—I61B | 108.5 (3) | C408—C407—C406 | 90.3 (18) |
N241—Zn6—I62A | 105.2 (3) | C402—C407—H407 | 123.8 |
N221—Zn6—I62A | 109.0 (3) | C408—C407—H407 | 123.8 |
N241—Zn6—I61A | 106.5 (3) | C406—C407—H407 | 123.8 |
N221—Zn6—I61A | 105.0 (2) | C413—C408—C407 | 125 (3) |
I62A—Zn6—I61A | 126.11 (19) | C413—C408—C405 | 125 (3) |
N241—Zn6—I62B | 103.2 (3) | C407—C408—C405 | 84 (2) |
N221—Zn6—I62B | 107.0 (3) | C413—C408—C403 | 145 (3) |
I61B—Zn6—I62B | 121.7 (4) | C407—C408—C403 | 79 (2) |
C106—N101—C102 | 118.4 (7) | C405—C408—C403 | 78 (2) |
C106—N101—Zn1 | 123.1 (5) | O411—C409—O410 | 129 (4) |
C102—N101—Zn1 | 118.5 (6) | O411—C409—C401 | 127 (4) |
N101—C102—C103 | 122.2 (9) | O410—C409—C401 | 103 (2) |
N101—C102—H102 | 118.9 | C409—O410—C412 | 110 (2) |
C103—C102—H102 | 118.9 | O410—C412—H41A | 109.5 |
C102—C103—C104 | 119.4 (8) | O410—C412—H41B | 109.5 |
C102—C103—H103 | 120.3 | H41A—C412—H41B | 109.5 |
C104—C103—H103 | 120.3 | O410—C412—H41C | 109.5 |
C105—C104—C103 | 118.3 (7) | H41A—C412—H41C | 109.5 |
C105—C104—C131 | 122.5 (8) | H41B—C412—H41C | 109.5 |
C103—C104—C131 | 119.2 (7) | O415—C413—C408 | 127 (3) |
C104—C105—C106 | 118.7 (8) | O415—C413—O414 | 125 (3) |
C104—C105—H105 | 120.7 | C408—C413—O414 | 108 (3) |
C106—C105—H105 | 120.7 | C413—O414—C416 | 117 (3) |
N101—C106—C105 | 122.9 (8) | O414—C416—H41D | 109.5 |
N101—C106—H106 | 118.5 | O414—C416—H41E | 109.5 |
C105—C106—H106 | 118.5 | H41D—C416—H41E | 109.5 |
C116—N111—C112 | 118.5 (7) | O414—C416—H41F | 109.5 |
C116—N111—Zn2 | 119.3 (6) | H41D—C416—H41F | 109.5 |
C112—N111—Zn2 | 122.1 (6) | H41E—C416—H41F | 109.5 |
N111—C112—C113 | 121.5 (8) | C509—C501—C504 | 108 (4) |
N111—C112—H112 | 119.2 | C509—C501—C502 | 130 (4) |
C113—C112—H112 | 119.2 | C504—C501—C502 | 97 (4) |
C114—C113—C112 | 120.1 (8) | C509—C501—C506 | 128 (4) |
C114—C113—H113 | 120.0 | C504—C501—C506 | 95 (3) |
C112—C113—H113 | 120.0 | C502—C501—C506 | 91 (2) |
C113—C114—C115 | 117.9 (8) | C507—C502—C501 | 89 (3) |
C113—C114—C133 | 121.1 (7) | C507—C502—C503 | 87 (2) |
C115—C114—C133 | 120.8 (7) | C501—C502—C503 | 85 (3) |
C116—C115—C114 | 120.1 (8) | C507—C502—H502 | 127.3 |
C116—C115—H115 | 119.9 | C501—C502—H502 | 127.3 |
C114—C115—H115 | 119.9 | C503—C502—H502 | 127.3 |
N111—C116—C115 | 121.7 (8) | C508—C503—C504 | 98 (3) |
N111—C116—H116 | 119.1 | C508—C503—C502 | 89 (2) |
C115—C116—H116 | 119.1 | C504—C503—C502 | 86 (3) |
C126—N121—C122 | 117.8 (8) | C508—C503—H503 | 124.4 |
C126—N121—Zn3B | 115.4 (9) | C504—C503—H503 | 124.4 |
C122—N121—Zn3B | 126.3 (9) | C502—C503—H503 | 124.4 |
C126—N121—Zn3A | 125.3 (6) | C501—C504—C503 | 93 (3) |
C122—N121—Zn3A | 116.3 (7) | C501—C504—C505 | 87 (3) |
N121—C122—C123 | 121.8 (10) | C503—C504—C505 | 90 (3) |
N121—C122—H122 | 119.1 | C501—C504—H504 | 125.4 |
C123—C122—H122 | 119.1 | C503—C504—H504 | 125.4 |
C124—C123—C122 | 120.6 (9) | C505—C504—H504 | 125.4 |
C124—C123—H123 | 119.7 | C506—C505—C504 | 93 (3) |
C122—C123—H123 | 119.7 | C506—C505—C508 | 90 (3) |
C123—C124—C125 | 118.4 (8) | C504—C505—C508 | 85 (3) |
C123—C124—C135 | 120.1 (7) | C506—C505—H505 | 125.6 |
C125—C124—C135 | 121.4 (8) | C504—C505—H505 | 125.6 |
C124—C125—C126 | 117.2 (9) | C508—C505—H505 | 125.6 |
C124—C125—H125 | 121.4 | C505—C506—C507 | 93 (3) |
C126—C125—H125 | 121.4 | C505—C506—C501 | 85 (3) |
N121—C126—C125 | 124.1 (8) | C507—C506—C501 | 86 (2) |
N121—C126—H126 | 117.9 | C505—C506—H506 | 126.7 |
C125—C126—H126 | 117.9 | C507—C506—H506 | 126.7 |
N132—C131—N136 | 125.5 (6) | C501—C506—H506 | 126.7 |
N132—C131—C104 | 118.0 (6) | C502—C507—C506 | 94 (2) |
N136—C131—C104 | 116.2 (7) | C502—C507—C508 | 90 (3) |
C131—N132—C133 | 114.7 (6) | C506—C507—C508 | 96 (3) |
N134—C133—N132 | 124.1 (7) | C502—C507—H507 | 123.1 |
N134—C133—C114 | 119.6 (6) | C506—C507—H507 | 123.1 |
N132—C133—C114 | 116.3 (6) | C508—C507—H507 | 123.1 |
C135—N134—C133 | 115.4 (6) | C503—C508—C513 | 94 (3) |
N134—C135—N136 | 125.1 (7) | C503—C508—C507 | 93 (3) |
N134—C135—C124 | 120.3 (7) | C513—C508—C507 | 146 (4) |
N136—C135—C124 | 114.6 (7) | C503—C508—C505 | 87 (3) |
C131—N136—C135 | 114.2 (7) | C513—C508—C505 | 133 (4) |
C142—N141—C146 | 119.0 (8) | C507—C508—C505 | 81 (3) |
C142—N141—Zn2 | 124.8 (7) | C501—C509—O511 | 134 (4) |
C146—N141—Zn2 | 116.2 (6) | C501—C509—O510 | 115 (3) |
N141—C142—C143 | 121.4 (9) | O511—C509—O510 | 95 (3) |
N141—C142—H142 | 119.3 | C512—O510—C509 | 129 (2) |
C143—C142—H142 | 119.3 | O510—C512—H51A | 109.5 |
C144—C143—C142 | 119.2 (9) | O510—C512—H51B | 109.5 |
C144—C143—H143 | 120.4 | H51A—C512—H51B | 109.5 |
C142—C143—H143 | 120.4 | O510—C512—H51C | 109.5 |
C143—C144—C145 | 120.2 (8) | H51A—C512—H51C | 109.5 |
C143—C144—C171 | 121.3 (8) | H51B—C512—H51C | 109.5 |
C145—C144—C171 | 118.3 (9) | C508—C513—O515 | 100 (5) |
C144—C145—C146 | 116.6 (10) | C508—C513—O514 | 91 (3) |
C144—C145—H145 | 121.7 | O515—C513—O514 | 84 (3) |
C146—C145—H145 | 121.7 | C516—O514—C513 | 117 (3) |
N141—C146—C145 | 123.4 (10) | O514—C516—H51D | 109.5 |
N141—C146—H146 | 118.3 | O514—C516—H51E | 109.5 |
C145—C146—H146 | 118.3 | H51D—C516—H51E | 109.5 |
C156—N151—C152 | 118.8 (7) | O514—C516—H51F | 109.5 |
C156—N151—Zn4 | 117.0 (6) | H51D—C516—H51F | 109.5 |
C152—N151—Zn4 | 123.6 (6) | H51E—C516—H51F | 109.5 |
N151—C152—C153 | 121.6 (8) | C65A—C601—C604 | 131 (2) |
N151—C152—H152 | 119.2 | C604—C601—C65B | 117 (4) |
C153—C152—H152 | 119.2 | C65A—C601—C603vii | 134 (2) |
C154—C153—C152 | 119.4 (8) | C604—C601—C603vii | 91.6 (16) |
C154—C153—H153 | 120.3 | C65B—C601—C603vii | 115 (3) |
C152—C153—H153 | 120.3 | C65A—C601—C602 | 114.6 (17) |
C153—C154—C155 | 119.0 (8) | C604—C601—C602 | 89.3 (15) |
C153—C154—C173 | 122.9 (7) | C65B—C601—C602 | 149 (3) |
C155—C154—C173 | 118.2 (8) | C603vii—C601—C602 | 77.2 (16) |
C154—C155—C156 | 118.9 (9) | C604vii—C602—C603 | 91.9 (16) |
C154—C155—H155 | 120.6 | C604vii—C602—C601 | 91.8 (18) |
C156—C155—H155 | 120.6 | C603—C602—C601 | 79.4 (16) |
N151—C156—C155 | 122.3 (9) | C604vii—C602—H602 | 126.7 |
N151—C156—H156 | 118.8 | C603—C602—H602 | 126.7 |
C155—C156—H156 | 118.8 | C601—C602—H602 | 126.7 |
C162—N161—C166 | 119.0 (9) | C604—C603—C602 | 95.8 (19) |
C162—N161—Zn3Bii | 124.8 (8) | C604—C603—C601vii | 98 (2) |
C166—N161—Zn3Bii | 116.1 (9) | C602—C603—C601vii | 82.3 (16) |
C162—N161—Zn3Aii | 117.0 (7) | C604—C603—H603 | 123.5 |
C166—N161—Zn3Aii | 123.9 (7) | C602—C603—H603 | 123.5 |
N161—C162—C163 | 123.0 (9) | C601vii—C603—H603 | 123.5 |
N161—C162—H162 | 118.5 | C603—C604—C602vii | 92 (3) |
C163—C162—H162 | 118.5 | C603—C604—C601 | 95 (2) |
C162—C163—C164 | 116.9 (9) | C602vii—C604—C601 | 92.2 (19) |
C162—C163—H163 | 121.5 | C603—C604—H604 | 122.9 |
C164—C163—H163 | 121.5 | C602vii—C604—H604 | 122.9 |
C165—C164—C163 | 119.1 (9) | C601—C604—H604 | 122.9 |
C165—C164—C175 | 121.4 (8) | O67A—C65A—O66A | 126 (3) |
C163—C164—C175 | 119.5 (8) | O67A—C65A—C601 | 129 (3) |
C164—C165—C166 | 120.1 (9) | O66A—C65A—C601 | 105.0 (17) |
C164—C165—H165 | 120.0 | C65A—O66A—C68A | 116 (2) |
C166—C165—H165 | 120.0 | O66A—C68A—H61A | 109.5 |
N161—C166—C165 | 121.8 (10) | O66A—C68A—H61B | 109.5 |
N161—C166—H166 | 119.1 | H61A—C68A—H61B | 109.5 |
C165—C166—H166 | 119.1 | O66A—C68A—H61C | 109.5 |
N176—C171—N172 | 126.6 (7) | H61A—C68A—H61C | 109.5 |
N176—C171—C144 | 115.1 (7) | H61B—C68A—H61C | 109.5 |
N172—C171—C144 | 118.1 (8) | O67B—C65B—O66B | 123 (4) |
C171—N172—C173 | 113.1 (7) | O67B—C65B—C601 | 134 (4) |
N174—C173—N172 | 125.7 (7) | O66B—C65B—C601 | 101 (3) |
N174—C173—C154 | 116.5 (7) | C65B—O66B—C68B | 112 (3) |
N172—C173—C154 | 117.7 (8) | O66B—C68B—H68A | 109.5 |
C173—N174—C175 | 115.3 (7) | O66B—C68B—H68B | 109.5 |
N174—C175—N176 | 125.1 (9) | H68A—C68B—H68B | 109.5 |
N174—C175—C164 | 116.8 (7) | O66B—C68B—H68C | 109.5 |
N176—C175—C164 | 118.0 (8) | H68A—C68B—H68C | 109.5 |
C171—N176—C175 | 114.1 (7) | H68B—C68B—H68C | 109.5 |
C202—N201—C206 | 118.9 (9) | C709—C701—C704 | 129 (3) |
C202—N201—Zn4 | 122.2 (6) | C709—C701—C702 | 125 (2) |
C206—N201—Zn4 | 118.4 (6) | C704—C701—C702 | 87.5 (19) |
N201—C202—C203 | 122.0 (8) | C709—C701—C706 | 130 (2) |
N201—C202—H202 | 119.0 | C704—C701—C706 | 83.7 (19) |
C203—C202—H202 | 119.0 | C702—C701—C706 | 87 (2) |
C204—C203—C202 | 119.2 (8) | C703—C702—C707 | 82 (2) |
C204—C203—H203 | 120.4 | C703—C702—C701 | 91.7 (15) |
C202—C203—H203 | 120.4 | C707—C702—C701 | 98 (2) |
C203—C204—C205 | 117.4 (8) | C703—C702—H702 | 124.7 |
C203—C204—C231 | 121.3 (8) | C707—C702—H702 | 124.7 |
C205—C204—C231 | 121.3 (8) | C701—C702—H702 | 124.7 |
C206—C205—C204 | 121.2 (8) | C702—C703—C704 | 87.0 (19) |
C206—C205—H205 | 119.4 | C702—C703—C708 | 99.4 (18) |
C204—C205—H205 | 119.4 | C704—C703—C708 | 100 (2) |
N201—C206—C205 | 121.3 (9) | C702—C703—H703 | 121.1 |
N201—C206—H206 | 119.4 | C704—C703—H703 | 121.1 |
C205—C206—H206 | 119.4 | C708—C703—H703 | 121.1 |
C216—N211—C212 | 117.8 (9) | C701—C704—C703 | 93.8 (18) |
C216—N211—Zn5C | 112.5 (10) | C701—C704—C705 | 93.9 (17) |
C212—N211—Zn5C | 128.5 (10) | C703—C704—C705 | 81.5 (19) |
C216—N211—Zn5B | 118.8 (9) | C701—C704—H704 | 125.3 |
C212—N211—Zn5B | 122.8 (11) | C703—C704—H704 | 125.3 |
C216—N211—Zn5A | 125.9 (8) | C705—C704—H704 | 125.3 |
C212—N211—Zn5A | 113.4 (10) | C706—C705—C704 | 86.7 (19) |
N211—C212—C213 | 122.7 (10) | C706—C705—C708 | 101.0 (19) |
N211—C212—H212 | 118.7 | C704—C705—C708 | 100.3 (17) |
C213—C212—H212 | 118.7 | C706—C705—H705 | 120.7 |
C212—C213—C214 | 118.8 (9) | C704—C705—H705 | 120.7 |
C212—C213—H213 | 120.6 | C708—C705—H705 | 120.7 |
C214—C213—H213 | 120.6 | C705—C706—C701 | 95.5 (18) |
C215—C214—C213 | 119.0 (9) | C705—C706—C707 | 84.1 (19) |
C215—C214—C235 | 118.7 (9) | C701—C706—C707 | 92.0 (18) |
C213—C214—C235 | 122.3 (8) | C705—C706—H706 | 124.7 |
C216—C215—C214 | 118.7 (10) | C701—C706—H706 | 124.7 |
C216—C215—H215 | 120.7 | C707—C706—H706 | 124.7 |
C214—C215—H215 | 120.7 | C702—C707—C708 | 100.4 (19) |
N211—C216—C215 | 123.1 (9) | C702—C707—C706 | 83 (2) |
N211—C216—H216 | 118.5 | C708—C707—C706 | 92.0 (18) |
C215—C216—H216 | 118.5 | C702—C707—H707 | 123.6 |
C226—N221—C222 | 118.7 (7) | C708—C707—H707 | 123.6 |
C226—N221—Zn6 | 119.2 (6) | C706—C707—H707 | 123.6 |
C222—N221—Zn6 | 122.0 (6) | C713—C708—C707 | 134 (3) |
N221—C222—C223 | 122.5 (9) | C713—C708—C705 | 128 (3) |
N221—C222—H222 | 118.8 | C707—C708—C705 | 83 (2) |
C223—C222—H222 | 118.8 | C713—C708—C703 | 135 (3) |
C222—C223—C224 | 119.5 (9) | C707—C708—C703 | 78 (2) |
C222—C223—H223 | 120.2 | C705—C708—C703 | 78 (2) |
C224—C223—H223 | 120.2 | O711—C709—O710 | 128 (4) |
C223—C224—C225 | 119.0 (8) | O711—C709—C701 | 129 (4) |
C223—C224—C233 | 122.1 (8) | O710—C709—C701 | 103 (2) |
C225—C224—C233 | 118.8 (8) | C709—O710—C712 | 111 (2) |
C226—C225—C224 | 117.2 (9) | O710—C712—H71A | 109.5 |
C226—C225—H225 | 121.4 | O710—C712—H71B | 109.5 |
C224—C225—H225 | 121.4 | H71A—C712—H71B | 109.5 |
N221—C226—C225 | 123.0 (8) | O710—C712—H71C | 109.5 |
N221—C226—H226 | 118.5 | H71A—C712—H71C | 109.5 |
C225—C226—H226 | 118.5 | H71B—C712—H71C | 109.5 |
N236—C231—N232 | 126.0 (8) | O715—C713—C708 | 129 (4) |
N236—C231—C204 | 118.3 (7) | O715—C713—O714 | 115 (3) |
N232—C231—C204 | 115.7 (7) | C708—C713—O714 | 109 (3) |
C233—N232—C231 | 113.6 (7) | C713—O714—C716 | 114 (3) |
N232—C233—N234 | 127.8 (7) | O714—C716—H71D | 109.5 |
N232—C233—C224 | 115.3 (7) | O714—C716—H71E | 109.5 |
N234—C233—C224 | 117.0 (7) | H71D—C716—H71E | 109.5 |
C233—N234—C235 | 110.9 (7) | O714—C716—H71F | 109.5 |
N236—C235—N234 | 128.0 (8) | H71D—C716—H71F | 109.5 |
N236—C235—C214 | 116.6 (8) | H71E—C716—H71F | 109.5 |
N234—C235—C214 | 115.5 (8) | C95A—C90A—C91A | 109 (3) |
C231—N236—C235 | 113.2 (7) | C95A—C90A—H90A | 109.9 |
C246—N241—C242 | 118.8 (10) | C91A—C90A—H90A | 109.9 |
C246—N241—Zn6 | 122.1 (6) | C95A—C90A—H90B | 109.9 |
C242—N241—Zn6 | 119.0 (8) | C91A—C90A—H90B | 109.9 |
N241—C242—C243 | 121.9 (11) | H90A—C90A—H90B | 108.3 |
N241—C242—H242 | 119.1 | C92A—C91A—C90A | 100 (2) |
C243—C242—H242 | 119.1 | C92A—C91A—H91A | 111.7 |
C242—C243—C244 | 118.9 (10) | C90A—C91A—H91A | 111.7 |
C242—C243—H243 | 120.6 | C92A—C91A—H91B | 111.7 |
C244—C243—H243 | 120.6 | C90A—C91A—H91B | 111.7 |
C245—C244—C243 | 118.8 (10) | H91A—C91A—H91B | 109.5 |
C245—C244—C271 | 120.8 (9) | C93A—C92A—C91A | 101 (2) |
C243—C244—C271 | 120.4 (8) | C93A—C92A—H92A | 111.5 |
C244—C245—C246 | 119.3 (10) | C91A—C92A—H92A | 111.5 |
C244—C245—H245 | 120.4 | C93A—C92A—H92B | 111.5 |
C246—C245—H245 | 120.4 | C91A—C92A—H92B | 111.6 |
N241—C246—C245 | 122.2 (9) | H92A—C92A—H92B | 109.4 |
N241—C246—H246 | 118.9 | C92A—C93A—C94A | 110 (3) |
C245—C246—H246 | 118.9 | C92A—C93A—H93A | 109.7 |
C256—N251—C252 | 117.0 (7) | C94A—C93A—H93A | 109.7 |
C256—N251—Zn1iii | 118.8 (6) | C92A—C93A—H93B | 109.7 |
C252—N251—Zn1iii | 123.4 (6) | C94A—C93A—H93B | 109.7 |
N251—C252—C253 | 123.4 (9) | H93A—C93A—H93B | 108.2 |
N251—C252—H252 | 118.3 | C95A—C94A—C93A | 101 (2) |
C253—C252—H252 | 118.3 | C95A—C94A—H94A | 111.6 |
C252—C253—C254 | 119.5 (8) | C93A—C94A—H94A | 111.6 |
C252—C253—H253 | 120.2 | C95A—C94A—H94B | 111.6 |
C254—C253—H253 | 120.2 | C93A—C94A—H94B | 111.6 |
C253—C254—C255 | 118.3 (7) | H94A—C94A—H94B | 109.4 |
C253—C254—C273 | 122.1 (8) | C94A—C95A—C90A | 102 (2) |
C255—C254—C273 | 119.7 (8) | C94A—C95A—H95A | 111.4 |
C256—C255—C254 | 117.6 (8) | C90A—C95A—H95A | 111.4 |
C256—C255—H255 | 121.2 | C94A—C95A—H95B | 111.5 |
C254—C255—H255 | 121.2 | C90A—C95A—H95B | 111.4 |
N251—C256—C255 | 124.2 (8) | H95A—C95A—H95B | 109.3 |
N251—C256—H256 | 117.9 | C91B—C90B—C95B | 110 (2) |
C255—C256—H256 | 117.9 | C91B—C90B—H90C | 109.7 |
C266—N261—C262 | 118.3 (12) | C95B—C90B—H90C | 109.7 |
C266—N261—Zn5Civ | 144.2 (14) | C91B—C90B—H90D | 109.7 |
C262—N261—Zn5Civ | 97.5 (13) | C95B—C90B—H90D | 109.7 |
C266—N261—Zn5Biv | 125.7 (15) | H90C—C90B—H90D | 108.2 |
C262—N261—Zn5Biv | 116.0 (14) | C92B—C91B—C90B | 114 (2) |
C266—N261—Zn5Aiv | 114.1 (14) | C92B—C91B—H91C | 108.6 |
C262—N261—Zn5Aiv | 127.2 (14) | C90B—C91B—H91C | 108.6 |
N261—C262—C263 | 122.4 (14) | C92B—C91B—H91D | 108.6 |
N261—C262—Zn5Civ | 52.0 (10) | C90B—C91B—H91D | 108.6 |
C263—C262—Zn5Civ | 174.4 (16) | H91C—C91B—H91D | 107.6 |
N261—C262—H262 | 118.8 | C91B—C92B—C93B | 114 (2) |
C263—C262—H262 | 118.8 | C91B—C92B—H92C | 108.7 |
Zn5Civ—C262—H262 | 66.8 | C93B—C92B—H92C | 108.7 |
C264—C263—C262 | 118.3 (16) | C91B—C92B—H92D | 108.7 |
C264—C263—H263 | 120.9 | C93B—C92B—H92D | 108.7 |
C262—C263—H263 | 120.9 | H92C—C92B—H92D | 107.6 |
C265—C264—C263 | 118.9 (11) | C94B—C93B—C92B | 100 (2) |
C265—C264—C275 | 124.2 (9) | C94B—C93B—H93C | 111.8 |
C263—C264—C275 | 116.5 (12) | C92B—C93B—H93C | 111.8 |
C264—C265—C266 | 119.4 (11) | C94B—C93B—H93D | 111.8 |
C264—C265—H265 | 120.3 | C92B—C93B—H93D | 111.8 |
C266—C265—H265 | 120.3 | H93C—C93B—H93D | 109.5 |
N261—C266—C265 | 122.6 (14) | C95B—C94B—C93B | 105 (2) |
N261—C266—H266 | 118.7 | C95B—C94B—H94C | 110.7 |
C265—C266—H266 | 118.7 | C93B—C94B—H94C | 110.7 |
N272—C271—N276 | 125.5 (8) | C95B—C94B—H94D | 110.7 |
N272—C271—C244 | 117.6 (8) | C93B—C94B—H94D | 110.7 |
N276—C271—C244 | 116.9 (7) | H94C—C94B—H94D | 108.8 |
C273—N272—C271 | 114.4 (7) | C90B—C95B—C94B | 106 (2) |
N272—C273—N274 | 126.0 (7) | C90B—C95B—H95C | 110.5 |
N272—C273—C254 | 116.6 (8) | C94B—C95B—H95C | 110.5 |
N274—C273—C254 | 117.3 (8) | C90B—C95B—H95D | 110.5 |
C273—N274—C275 | 113.7 (8) | C94B—C95B—H95D | 110.5 |
N276—C275—N274 | 125.7 (8) | H95C—C95B—H95D | 108.7 |
N276—C275—C264 | 117.7 (8) | C91E—C90E—C95E | 105 (2) |
N274—C275—C264 | 116.6 (9) | C91E—C90E—H90G | 110.7 |
C275—N276—C271 | 114.7 (7) | C95E—C90E—H90G | 110.7 |
N161v—Zn3A—N121 | 96.3 (4) | C91E—C90E—H90H | 110.7 |
N161v—Zn3A—I32A | 104.6 (3) | C95E—C90E—H90H | 110.7 |
N121—Zn3A—I32A | 111.1 (3) | H90G—C90E—H90H | 108.8 |
N161v—Zn3A—I31A | 107.3 (3) | C90E—C91E—C92E | 103 (2) |
N121—Zn3A—I31A | 108.4 (3) | C90E—C91E—H91G | 111.3 |
I32A—Zn3A—I31A | 125.0 (2) | C92E—C91E—H91G | 111.3 |
N261vi—Zn5A—N211 | 93.0 (11) | C90E—C91E—H91H | 111.3 |
N261vi—Zn5A—I51A | 103.4 (10) | C92E—C91E—H91H | 111.3 |
N211—Zn5A—I51A | 100.7 (11) | H91G—C91E—H91H | 109.2 |
N261vi—Zn5A—I52A | 113.4 (11) | C93E—C92E—C91E | 107 (3) |
N211—Zn5A—I52A | 112.7 (9) | C93E—C92E—H92G | 110.2 |
I51A—Zn5A—I52A | 127.7 (10) | C91E—C92E—H92G | 110.2 |
N121—Zn3B—N161v | 99.0 (7) | C93E—C92E—H92H | 110.2 |
N121—Zn3B—I31B | 101.4 (7) | C91E—C92E—H92H | 110.2 |
N161v—Zn3B—I31B | 106.2 (6) | H92G—C92E—H92H | 108.5 |
N121—Zn3B—I32B | 114.2 (7) | C94E—C93E—C92E | 107 (2) |
N161v—Zn3B—I32B | 112.6 (7) | C94E—C93E—H93G | 110.3 |
I31B—Zn3B—I32B | 120.8 (6) | C92E—C93E—H93G | 110.3 |
N211—Zn5B—N261vi | 95.6 (10) | C94E—C93E—H93H | 110.3 |
N211—Zn5B—I52B | 108.5 (11) | C92E—C93E—H93H | 110.3 |
N261vi—Zn5B—I52B | 109.6 (12) | H93G—C93E—H93H | 108.5 |
N211—Zn5B—I51B | 101.7 (12) | C93E—C94E—C95E | 102 (2) |
N261vi—Zn5B—I51B | 105.2 (11) | C93E—C94E—H94G | 111.4 |
I52B—Zn5B—I51B | 130.6 (9) | C95E—C94E—H94G | 111.4 |
N211—Zn5C—N261vi | 101.8 (10) | C93E—C94E—H94H | 111.4 |
N211—Zn5C—I52C | 99.8 (10) | C95E—C94E—H94H | 111.4 |
N261vi—Zn5C—I52C | 101.1 (10) | H94G—C94E—H94H | 109.2 |
N211—Zn5C—C262vi | 98.1 (9) | C94E—C95E—C90E | 107 (3) |
N261vi—Zn5C—C262vi | 30.5 (6) | C94E—C95E—H95G | 110.2 |
I52C—Zn5C—C262vi | 131.1 (11) | C90E—C95E—H95G | 110.2 |
N211—Zn5C—I51C | 112.4 (10) | C94E—C95E—H95H | 110.2 |
N261vi—Zn5C—I51C | 114.8 (10) | C90E—C95E—H95H | 110.2 |
I52C—Zn5C—I51C | 123.8 (8) | H95G—C95E—H95H | 108.5 |
C262vi—Zn5C—I51C | 89.3 (7) | C95D—C90D—C91D | 107 (2) |
C309—C301—C306 | 120.6 (19) | C95D—C90D—H90K | 110.3 |
C309—C301—C302 | 137 (2) | C91D—C90D—H90K | 110.3 |
C306—C301—C302 | 88.2 (15) | C95D—C90D—H90L | 110.3 |
C309—C301—C304 | 122 (2) | C91D—C90D—H90L | 110.3 |
C306—C301—C304 | 87.7 (14) | H90K—C90D—H90L | 108.6 |
C302—C301—C304 | 87.7 (15) | C92D—C91D—C90D | 104 (2) |
C307—C302—C301 | 92.0 (13) | C92D—C91D—H91K | 110.9 |
C307—C302—C303 | 91.5 (13) | C90D—C91D—H91K | 110.9 |
C301—C302—C303 | 90.5 (12) | C92D—C91D—H91L | 110.9 |
C307—C302—H302 | 124.3 | C90D—C91D—H91L | 110.9 |
C301—C302—H302 | 124.3 | H91K—C91D—H91L | 109.0 |
C303—C302—H302 | 124.3 | C91D—C92D—C93D | 111 (3) |
C304—C303—C308 | 87.0 (13) | C91D—C92D—H92K | 109.5 |
C304—C303—C302 | 90.6 (15) | C93D—C92D—H92K | 109.5 |
C308—C303—C302 | 87.7 (12) | C91D—C92D—H92L | 109.5 |
C304—C303—H303 | 126.3 | C93D—C92D—H92L | 109.5 |
C308—C303—H303 | 126.3 | H92K—C92D—H92L | 108.1 |
C302—C303—H303 | 126.3 | C94D—C93D—C92D | 109 (2) |
C303—C304—C305 | 93.1 (14) | C94D—C93D—H93K | 109.9 |
C303—C304—C301 | 91.0 (12) | C92D—C93D—H93K | 109.9 |
C305—C304—C301 | 89.0 (13) | C94D—C93D—H93L | 109.9 |
C303—C304—H304 | 124.5 | C92D—C93D—H93L | 109.9 |
C305—C304—H304 | 124.5 | H93K—C93D—H93L | 108.3 |
C301—C304—H304 | 124.5 | C93D—C94D—C95D | 105 (2) |
C308—C305—C306 | 91.2 (14) | C93D—C94D—H94K | 110.8 |
C308—C305—C304 | 87.1 (13) | C95D—C94D—H94K | 110.8 |
C306—C305—C304 | 90.5 (14) | C93D—C94D—H94L | 110.8 |
C308—C305—H305 | 125.5 | C95D—C94D—H94L | 110.8 |
C306—C305—H305 | 125.5 | H94K—C94D—H94L | 108.9 |
C304—C305—H305 | 125.5 | C90D—C95D—C94D | 106 (3) |
C301—C306—C305 | 92.7 (14) | C90D—C95D—H95K | 110.6 |
C301—C306—C307 | 91.7 (13) | C94D—C95D—H95K | 110.6 |
C305—C306—C307 | 89.9 (18) | C90D—C95D—H95L | 110.6 |
C301—C306—H306 | 124.3 | C94D—C95D—H95L | 110.6 |
C305—C306—H306 | 124.3 | H95K—C95D—H95L | 108.7 |
C307—C306—H306 | 124.3 | C91C—C90C—C95C | 110 (3) |
C302—C307—C308 | 89.1 (13) | C91C—C90C—H90E | 109.7 |
C302—C307—C306 | 88.1 (13) | C95C—C90C—H90E | 109.7 |
C308—C307—C306 | 88.1 (14) | C91C—C90C—H90F | 109.7 |
C302—C307—H307 | 126.3 | C95C—C90C—H90F | 109.7 |
C308—C307—H307 | 126.3 | H90E—C90C—H90F | 108.2 |
C306—C307—H307 | 126.3 | C90C—C91C—C92C | 111 (3) |
C313—C308—C305 | 121.0 (18) | C90C—C91C—H91E | 109.5 |
C313—C308—C303 | 125 (2) | C92C—C91C—H91E | 109.5 |
C305—C308—C303 | 92.8 (15) | C90C—C91C—H91F | 109.5 |
C313—C308—C307 | 125.7 (18) | C92C—C91C—H91F | 109.5 |
C305—C308—C307 | 90.6 (18) | H91E—C91C—H91F | 108.0 |
C303—C308—C307 | 91.6 (13) | C93C—C92C—C91C | 110 (3) |
O311—C309—O310 | 115 (3) | C93C—C92C—H92E | 109.6 |
O311—C309—C301 | 138 (4) | C91C—C92C—H92E | 109.6 |
O310—C309—C301 | 107 (3) | C93C—C92C—H92F | 109.6 |
C309—O310—C312 | 107 (2) | C91C—C92C—H92F | 109.6 |
O310—C312—H31A | 109.5 | H92E—C92C—H92F | 108.1 |
O310—C312—H31B | 109.5 | C92C—C93C—C94C | 110 (3) |
H31A—C312—H31B | 109.5 | C92C—C93C—H93E | 109.6 |
O310—C312—H31C | 109.5 | C94C—C93C—H93E | 109.6 |
H31A—C312—H31C | 109.5 | C92C—C93C—H93F | 109.6 |
H31B—C312—H31C | 109.5 | C94C—C93C—H93F | 109.6 |
O315—C313—O314 | 121 (3) | H93E—C93C—H93F | 108.1 |
O315—C313—C308 | 127 (3) | C95C—C94C—C93C | 109 (3) |
O314—C313—C308 | 111.0 (17) | C95C—C94C—H94E | 109.8 |
C313—O314—C316 | 116.7 (18) | C93C—C94C—H94E | 109.8 |
O314—C316—H31D | 109.5 | C95C—C94C—H94F | 109.8 |
O314—C316—H31E | 109.5 | C93C—C94C—H94F | 109.8 |
H31D—C316—H31E | 109.5 | H94E—C94C—H94F | 108.3 |
O314—C316—H31F | 109.5 | C94C—C95C—C90C | 109 (3) |
H31D—C316—H31F | 109.5 | C94C—C95C—H95E | 109.9 |
H31E—C316—H31F | 109.5 | C90C—C95C—H95E | 109.9 |
C409—C401—C404 | 129 (3) | C94C—C95C—H95F | 109.9 |
C409—C401—C402 | 123 (2) | C90C—C95C—H95F | 109.9 |
C404—C401—C402 | 88 (2) | H95E—C95C—H95F | 108.3 |
C106—N101—C102—C103 | 0.9 (16) | C307—C308—C313—O314 | 90 (3) |
Zn1—N101—C102—C103 | 179.9 (9) | O315—C313—O314—C316 | −3 (3) |
N101—C102—C103—C104 | −2.3 (17) | C308—C313—O314—C316 | −177.5 (16) |
C102—C103—C104—C105 | 1.7 (16) | C409—C401—C402—C403 | −141 (3) |
C102—C103—C104—C131 | −179.0 (9) | C404—C401—C402—C403 | −4 (2) |
C103—C104—C105—C106 | 0.0 (15) | C406—C401—C402—C403 | 81 (2) |
C131—C104—C105—C106 | −179.3 (9) | C409—C401—C402—C407 | 136 (3) |
C102—N101—C106—C105 | 1.0 (15) | C404—C401—C402—C407 | −87 (2) |
Zn1—N101—C106—C105 | −178.0 (8) | C406—C401—C402—C407 | −2 (2) |
C104—C105—C106—N101 | −1.4 (16) | C407—C402—C403—C404 | 99 (2) |
C116—N111—C112—C113 | −1.9 (15) | C401—C402—C403—C404 | 3 (2) |
Zn2—N111—C112—C113 | 174.1 (7) | C407—C402—C403—C408 | −1 (2) |
N111—C112—C113—C114 | 2.1 (15) | C401—C402—C403—C408 | −96 (2) |
C112—C113—C114—C115 | −1.7 (14) | C409—C401—C404—C403 | 136 (3) |
C112—C113—C114—C133 | −178.2 (9) | C402—C401—C404—C403 | 3 (2) |
C113—C114—C115—C116 | 1.3 (15) | C406—C401—C404—C403 | −86 (2) |
C133—C114—C115—C116 | 177.8 (9) | C409—C401—C404—C405 | −142 (3) |
C112—N111—C116—C115 | 1.5 (15) | C402—C401—C404—C405 | 85 (2) |
Zn2—N111—C116—C115 | −174.7 (8) | C406—C401—C404—C405 | −4 (2) |
C114—C115—C116—N111 | −1.2 (16) | C402—C403—C404—C401 | −4 (2) |
C126—N121—C122—C123 | 0.0 (19) | C408—C403—C404—C401 | 95 (2) |
Zn3B—N121—C122—C123 | −172.0 (11) | C402—C403—C404—C405 | −96 (2) |
Zn3A—N121—C122—C123 | −171.5 (11) | C408—C403—C404—C405 | 2 (2) |
N121—C122—C123—C124 | 2 (2) | C401—C404—C405—C406 | 5 (2) |
C122—C123—C124—C125 | −2.4 (19) | C403—C404—C405—C406 | 97 (2) |
C122—C123—C124—C135 | −178.2 (11) | C401—C404—C405—C408 | −94 (2) |
C123—C124—C125—C126 | 1.3 (16) | C403—C404—C405—C408 | −2 (2) |
C135—C124—C125—C126 | 177.1 (9) | C404—C405—C406—C401 | −4 (2) |
C122—N121—C126—C125 | −1.1 (18) | C408—C405—C406—C401 | 95 (2) |
Zn3B—N121—C126—C125 | 171.8 (10) | C404—C405—C406—C407 | −93.5 (19) |
Zn3A—N121—C126—C125 | 169.6 (8) | C408—C405—C406—C407 | 6 (2) |
C124—C125—C126—N121 | 0.4 (18) | C409—C401—C406—C405 | 142 (3) |
C105—C104—C131—N132 | −10.9 (14) | C404—C401—C406—C405 | 5 (2) |
C103—C104—C131—N132 | 169.9 (9) | C402—C401—C406—C405 | −84 (2) |
C105—C104—C131—N136 | 163.7 (9) | C409—C401—C406—C407 | −132 (3) |
C103—C104—C131—N136 | −15.5 (13) | C404—C401—C406—C407 | 90.1 (19) |
N136—C131—N132—C133 | 9.9 (13) | C402—C401—C406—C407 | 1.7 (19) |
C104—C131—N132—C133 | −176.1 (8) | C403—C402—C407—C408 | 1 (2) |
C131—N132—C133—N134 | −9.3 (13) | C401—C402—C407—C408 | 91 (2) |
C131—N132—C133—C114 | 171.6 (8) | C403—C402—C407—C406 | −88.6 (18) |
C113—C114—C133—N134 | −172.1 (8) | C401—C402—C407—C406 | 1.7 (19) |
C115—C114—C133—N134 | 11.5 (13) | C405—C406—C407—C402 | 93 (2) |
C113—C114—C133—N132 | 6.9 (13) | C401—C406—C407—C402 | −1.7 (19) |
C115—C114—C133—N132 | −169.4 (9) | C405—C406—C407—C408 | −6 (2) |
N132—C133—N134—C135 | 1.7 (13) | C401—C406—C407—C408 | −100.9 (19) |
C114—C133—N134—C135 | −179.3 (8) | C402—C407—C408—C413 | 151 (4) |
C133—N134—C135—N136 | 6.7 (13) | C406—C407—C408—C413 | −123 (4) |
C133—N134—C135—C124 | −170.4 (8) | C402—C407—C408—C405 | −80 (2) |
C123—C124—C135—N134 | 170.8 (10) | C406—C407—C408—C405 | 5.4 (19) |
C125—C124—C135—N134 | −4.9 (14) | C402—C407—C408—C403 | −1 (2) |
C123—C124—C135—N136 | −6.5 (14) | C406—C407—C408—C403 | 84.7 (19) |
C125—C124—C135—N136 | 177.8 (9) | C406—C405—C408—C413 | 122 (3) |
N132—C131—N136—C135 | −2.7 (13) | C404—C405—C408—C413 | −149 (3) |
C104—C131—N136—C135 | −176.8 (8) | C406—C405—C408—C407 | −6 (2) |
N134—C135—N136—C131 | −6.3 (14) | C404—C405—C408—C407 | 82 (2) |
C124—C135—N136—C131 | 170.9 (8) | C406—C405—C408—C403 | −87 (2) |
C146—N141—C142—C143 | −2.0 (13) | C404—C405—C408—C403 | 2 (2) |
Zn2—N141—C142—C143 | 179.4 (6) | C402—C403—C408—C413 | −137 (5) |
N141—C142—C143—C144 | −1.1 (13) | C404—C403—C408—C413 | 134 (5) |
C142—C143—C144—C145 | 3.3 (13) | C402—C403—C408—C407 | 1 (2) |
C142—C143—C144—C171 | 179.0 (7) | C404—C403—C408—C407 | −88 (2) |
C143—C144—C145—C146 | −2.4 (14) | C402—C403—C408—C405 | 87 (2) |
C171—C144—C145—C146 | −178.2 (9) | C404—C403—C408—C405 | −2 (2) |
C142—N141—C146—C145 | 3.0 (16) | C404—C401—C409—O411 | −138 (6) |
Zn2—N141—C146—C145 | −178.3 (9) | C402—C401—C409—O411 | −19 (7) |
C144—C145—C146—N141 | −0.8 (17) | C406—C401—C409—O411 | 101 (6) |
C156—N151—C152—C153 | 1.6 (13) | C404—C401—C409—O410 | 54 (4) |
Zn4—N151—C152—C153 | −168.7 (6) | C402—C401—C409—O410 | 172 (3) |
N151—C152—C153—C154 | 1.3 (12) | C406—C401—C409—O410 | −67 (4) |
C152—C153—C154—C155 | −3.3 (12) | O411—C409—O410—C412 | 1 (8) |
C152—C153—C154—C173 | 177.1 (8) | C401—C409—O410—C412 | 168 (3) |
C153—C154—C155—C156 | 2.4 (15) | C407—C408—C413—O415 | 3 (7) |
C173—C154—C155—C156 | −177.9 (10) | C405—C408—C413—O415 | −106 (5) |
C152—N151—C156—C155 | −2.5 (16) | C403—C408—C413—O415 | 129 (5) |
Zn4—N151—C156—C155 | 168.4 (9) | C407—C408—C413—O414 | −169 (3) |
C154—C155—C156—N151 | 0.5 (18) | C405—C408—C413—O414 | 81 (4) |
C166—N161—C162—C163 | 0.1 (15) | C403—C408—C413—O414 | −43 (7) |
Zn3Bii—N161—C162—C163 | 176.2 (9) | O415—C413—O414—C416 | 4 (6) |
Zn3Aii—N161—C162—C163 | −176.2 (8) | C408—C413—O414—C416 | 177 (3) |
N161—C162—C163—C164 | 2.4 (15) | C509—C501—C502—C507 | 150 (6) |
C162—C163—C164—C165 | −3.8 (14) | C504—C501—C502—C507 | −90 (3) |
C162—C163—C164—C175 | 175.4 (8) | C506—C501—C502—C507 | 5 (3) |
C163—C164—C165—C166 | 2.8 (14) | C509—C501—C502—C503 | −123 (6) |
C175—C164—C165—C166 | −176.4 (8) | C504—C501—C502—C503 | −3 (3) |
C162—N161—C166—C165 | −1.4 (14) | C506—C501—C502—C503 | 93 (3) |
Zn3Bii—N161—C166—C165 | −177.8 (9) | C507—C502—C503—C508 | −6 (3) |
Zn3Aii—N161—C166—C165 | 174.7 (7) | C501—C502—C503—C508 | −96 (3) |
C164—C165—C166—N161 | −0.1 (15) | C507—C502—C503—C504 | 92 (3) |
C143—C144—C171—N176 | 156.4 (8) | C501—C502—C503—C504 | 3 (2) |
C145—C144—C171—N176 | −27.9 (11) | C509—C501—C504—C503 | 139 (3) |
C143—C144—C171—N172 | −28.4 (12) | C502—C501—C504—C503 | 3 (3) |
C145—C144—C171—N172 | 147.3 (9) | C506—C501—C504—C503 | −88 (3) |
N176—C171—N172—C173 | 1.4 (12) | C509—C501—C504—C505 | −131 (4) |
C144—C171—N172—C173 | −173.2 (7) | C502—C501—C504—C505 | 93 (3) |
C171—N172—C173—N174 | 0.1 (12) | C506—C501—C504—C505 | 2 (3) |
C171—N172—C173—C154 | 176.5 (7) | C508—C503—C504—C501 | 86 (3) |
C153—C154—C173—N174 | 176.9 (7) | C502—C503—C504—C501 | −3 (3) |
C155—C154—C173—N174 | −2.8 (12) | C508—C503—C504—C505 | −1 (4) |
C153—C154—C173—N172 | 0.1 (12) | C502—C503—C504—C505 | −90 (3) |
C155—C154—C173—N172 | −179.5 (8) | C501—C504—C505—C506 | −2 (3) |
N172—C173—N174—C175 | −0.6 (12) | C503—C504—C505—C506 | 91 (4) |
C154—C173—N174—C175 | −177.0 (8) | C501—C504—C505—C508 | −92 (3) |
C173—N174—C175—N176 | −0.4 (13) | C503—C504—C505—C508 | 1 (3) |
C173—N174—C175—C164 | 174.8 (7) | C504—C505—C506—C507 | −84 (3) |
C165—C164—C175—N174 | 22.0 (12) | C508—C505—C506—C507 | 1 (2) |
C163—C164—C175—N174 | −157.1 (9) | C504—C505—C506—C501 | 2 (3) |
C165—C164—C175—N176 | −162.4 (9) | C508—C505—C506—C501 | 86 (3) |
C163—C164—C175—N176 | 18.5 (12) | C509—C501—C506—C505 | 116 (6) |
N172—C171—N176—C175 | −2.2 (12) | C504—C501—C506—C505 | −2 (3) |
C144—C171—N176—C175 | 172.5 (8) | C502—C501—C506—C505 | −99 (4) |
N174—C175—N176—C171 | 1.7 (13) | C509—C501—C506—C507 | −151 (6) |
C164—C175—N176—C171 | −173.5 (7) | C504—C501—C506—C507 | 92 (3) |
C206—N201—C202—C203 | −1.5 (17) | C502—C501—C506—C507 | −5 (3) |
Zn4—N201—C202—C203 | 170.0 (8) | C501—C502—C507—C506 | −5 (4) |
N201—C202—C203—C204 | 2.5 (17) | C503—C502—C507—C506 | −90 (3) |
C202—C203—C204—C205 | −1.5 (16) | C501—C502—C507—C508 | 90 (3) |
C202—C203—C204—C231 | 178.4 (9) | C503—C502—C507—C508 | 6 (3) |
C203—C204—C205—C206 | −0.4 (19) | C505—C506—C507—C502 | 90 (3) |
C231—C204—C205—C206 | 179.7 (12) | C501—C506—C507—C502 | 5 (3) |
C202—N201—C206—C205 | 0 (2) | C505—C506—C507—C508 | −1 (3) |
Zn4—N201—C206—C205 | −172.2 (11) | C501—C506—C507—C508 | −85 (3) |
C204—C205—C206—N201 | 1 (2) | C504—C503—C508—C513 | 134 (4) |
C216—N211—C212—C213 | −1 (2) | C502—C503—C508—C513 | −141 (3) |
Zn5C—N211—C212—C213 | −167.4 (13) | C504—C503—C508—C507 | −80 (4) |
Zn5B—N211—C212—C213 | 170.4 (13) | C502—C503—C508—C507 | 6 (3) |
Zn5A—N211—C212—C213 | 161.0 (13) | C504—C503—C508—C505 | 1 (3) |
N211—C212—C213—C214 | −1 (2) | C502—C503—C508—C505 | 87 (3) |
C212—C213—C214—C215 | 1.8 (17) | C502—C507—C508—C503 | −7 (3) |
C212—C213—C214—C235 | −176.1 (11) | C506—C507—C508—C503 | 87 (3) |
C213—C214—C215—C216 | −1.3 (18) | C502—C507—C508—C513 | 96 (6) |
C235—C214—C215—C216 | 176.6 (11) | C506—C507—C508—C513 | −171 (5) |
C212—N211—C216—C215 | 1 (2) | C502—C507—C508—C505 | −93 (3) |
Zn5C—N211—C216—C215 | 169.9 (12) | C506—C507—C508—C505 | 1 (2) |
Zn5B—N211—C216—C215 | −170.3 (13) | C506—C505—C508—C503 | −94 (3) |
Zn5A—N211—C216—C215 | −158.0 (13) | C504—C505—C508—C503 | −1 (3) |
C214—C215—C216—N211 | 0 (2) | C506—C505—C508—C513 | 173 (4) |
C226—N221—C222—C223 | −0.4 (16) | C504—C505—C508—C513 | −94 (5) |
Zn6—N221—C222—C223 | 175.9 (7) | C506—C505—C508—C507 | −1 (2) |
N221—C222—C223—C224 | −1.3 (16) | C504—C505—C508—C507 | 93 (3) |
C222—C223—C224—C225 | 2.2 (14) | C504—C501—C509—O511 | 108 (6) |
C222—C223—C224—C233 | −173.2 (9) | C502—C501—C509—O511 | −137 (5) |
C223—C224—C225—C226 | −1.3 (14) | C506—C501—C509—O511 | −4 (10) |
C233—C224—C225—C226 | 174.2 (8) | C504—C501—C509—O510 | −127 (4) |
C222—N221—C226—C225 | 1.3 (16) | C502—C501—C509—O510 | −11 (8) |
Zn6—N221—C226—C225 | −175.1 (8) | C506—C501—C509—O510 | 121 (5) |
C224—C225—C226—N221 | −0.4 (16) | C501—C509—O510—C512 | −174 (4) |
C203—C204—C231—N236 | 6.3 (14) | O511—C509—O510—C512 | −30 (5) |
C205—C204—C231—N236 | −173.7 (10) | C503—C508—C513—O515 | −143 (4) |
C203—C204—C231—N232 | −174.5 (9) | C507—C508—C513—O515 | 115 (6) |
C205—C204—C231—N232 | 5.5 (14) | C505—C508—C513—O515 | −53 (5) |
N236—C231—N232—C233 | −3.1 (13) | C503—C508—C513—O514 | 133 (3) |
C204—C231—N232—C233 | 177.8 (8) | C507—C508—C513—O514 | 31 (7) |
C231—N232—C233—N234 | 6.2 (13) | C505—C508—C513—O514 | −137 (3) |
C231—N232—C233—C224 | −173.5 (7) | C508—C513—O514—C516 | 161 (4) |
C223—C224—C233—N232 | 173.2 (8) | O515—C513—O514—C516 | 61 (5) |
C225—C224—C233—N232 | −2.2 (12) | C65A—C601—C602—C604vii | 136 (2) |
C223—C224—C233—N234 | −6.6 (13) | C604—C601—C602—C604vii | −87.9 (19) |
C225—C224—C233—N234 | 178.1 (8) | C65B—C601—C602—C604vii | 121 (6) |
N232—C233—N234—C235 | −2.9 (13) | C603vii—C601—C602—C604vii | 4.0 (16) |
C224—C233—N234—C235 | 176.7 (7) | C65A—C601—C602—C603 | −132 (2) |
C233—N234—C235—N236 | −4.1 (13) | C604—C601—C602—C603 | 3.7 (17) |
C233—N234—C235—C214 | 176.0 (8) | C65B—C601—C602—C603 | −148 (6) |
C215—C214—C235—N236 | 17.8 (14) | C603vii—C601—C602—C603 | 95.5 (15) |
C213—C214—C235—N236 | −164.3 (10) | C604vii—C602—C603—C604 | 87 (3) |
C215—C214—C235—N234 | −162.4 (9) | C601—C602—C603—C604 | −4.1 (19) |
C213—C214—C235—N234 | 15.5 (14) | C604vii—C602—C603—C601vii | −10.3 (17) |
N232—C231—N236—C235 | −2.6 (14) | C601—C602—C603—C601vii | −101.7 (15) |
C204—C231—N236—C235 | 176.5 (8) | C602—C603—C604—C602vii | −87.9 (17) |
N234—C235—N236—C231 | 6.6 (14) | C601vii—C603—C604—C602vii | −5 (2) |
C214—C235—N236—C231 | −173.5 (8) | C602—C603—C604—C601 | 5 (2) |
C246—N241—C242—C243 | −2 (2) | C601vii—C603—C604—C601 | 87.6 (18) |
Zn6—N241—C242—C243 | −179.7 (11) | C65A—C601—C604—C603 | 118 (3) |
N241—C242—C243—C244 | 3 (2) | C65B—C601—C604—C603 | 160 (3) |
C242—C243—C244—C245 | −2.9 (18) | C603vii—C601—C604—C603 | −82 (2) |
C242—C243—C244—C271 | 178.0 (11) | C602—C601—C604—C603 | −4 (2) |
C243—C244—C245—C246 | 1.6 (15) | C65A—C601—C604—C602vii | −149 (2) |
C271—C244—C245—C246 | −179.3 (8) | C65B—C601—C604—C602vii | −108 (3) |
C242—N241—C246—C245 | 0.6 (17) | C603vii—C601—C604—C602vii | 11.1 (19) |
Zn6—N241—C246—C245 | 178.2 (8) | C602—C601—C604—C602vii | 88.3 (19) |
C244—C245—C246—N241 | −0.4 (16) | C604—C601—C65A—O67A | −117 (4) |
C256—N251—C252—C253 | −2.0 (12) | C603vii—C601—C65A—O67A | 91 (4) |
Zn1iii—N251—C252—C253 | 167.9 (6) | C602—C601—C65A—O67A | −5 (4) |
N251—C252—C253—C254 | 1.1 (13) | C604—C601—C65A—O66A | 64 (3) |
C252—C253—C254—C255 | 1.2 (11) | C603vii—C601—C65A—O66A | −87 (4) |
C252—C253—C254—C273 | −178.5 (8) | C602—C601—C65A—O66A | 177 (2) |
C253—C254—C255—C256 | −2.4 (12) | O67A—C65A—O66A—C68A | 11 (5) |
C273—C254—C255—C256 | 177.3 (8) | C601—C65A—O66A—C68A | −171 (3) |
C252—N251—C256—C255 | 0.7 (12) | C604—C601—C65B—O67B | 80 (10) |
Zn1iii—N251—C256—C255 | −169.8 (7) | C603vii—C601—C65B—O67B | −26 (11) |
C254—C255—C256—N251 | 1.5 (13) | C602—C601—C65B—O67B | −133 (7) |
C266—N261—C262—C263 | 1 (3) | C604—C601—C65B—O66B | −113 (5) |
Zn5Civ—N261—C262—C263 | −179.8 (18) | C603vii—C601—C65B—O66B | 141 (4) |
Zn5Biv—N261—C262—C263 | −177.9 (15) | C602—C601—C65B—O66B | 35 (10) |
Zn5Aiv—N261—C262—C263 | −171.2 (14) | O67B—C65B—O66B—C68B | −16 (11) |
C266—N261—C262—Zn5Civ | −179.0 (16) | C601—C65B—O66B—C68B | 175 (4) |
N261—C262—C263—C264 | −3 (3) | C709—C701—C702—C703 | −140 (2) |
C262—C263—C264—C265 | 4 (2) | C704—C701—C702—C703 | −2 (2) |
C262—C263—C264—C275 | 177.0 (13) | C706—C701—C702—C703 | 81.8 (17) |
C263—C264—C265—C266 | −3.6 (16) | C709—C701—C702—C707 | 138 (3) |
C275—C264—C265—C266 | −175.7 (8) | C704—C701—C702—C707 | −84 (2) |
C262—N261—C266—C265 | −0.4 (19) | C706—C701—C702—C707 | 0.0 (19) |
Zn5Civ—N261—C266—C265 | −178.7 (14) | C707—C702—C703—C704 | 100 (2) |
Zn5Biv—N261—C266—C265 | 178.6 (10) | C701—C702—C703—C704 | 2 (2) |
Zn5Aiv—N261—C266—C265 | 173.0 (9) | C707—C702—C703—C708 | 0 (2) |
C264—C265—C266—N261 | 1.6 (15) | C701—C702—C703—C708 | −98 (2) |
C245—C244—C271—N272 | −176.8 (8) | C709—C701—C704—C703 | 137 (3) |
C243—C244—C271—N272 | 2.3 (12) | C702—C701—C704—C703 | 2 (2) |
C245—C244—C271—N276 | 4.9 (11) | C706—C701—C704—C703 | −85 (2) |
C243—C244—C271—N276 | −176.0 (10) | C709—C701—C704—C705 | −141 (3) |
N276—C271—N272—C273 | −1.2 (11) | C702—C701—C704—C705 | 83.6 (18) |
C244—C271—N272—C273 | −179.3 (6) | C706—C701—C704—C705 | −3.3 (18) |
C271—N272—C273—N274 | 0.8 (11) | C702—C703—C704—C701 | −2 (2) |
C271—N272—C273—C254 | 175.7 (7) | C708—C703—C704—C701 | 97 (2) |
C253—C254—C273—N272 | −173.6 (7) | C702—C703—C704—C705 | −95.4 (16) |
C255—C254—C273—N272 | 6.7 (11) | C708—C703—C704—C705 | 4 (2) |
C253—C254—C273—N274 | 1.7 (11) | C701—C704—C705—C706 | 3.6 (19) |
C255—C254—C273—N274 | −177.9 (7) | C703—C704—C705—C706 | 96.9 (18) |
N272—C273—N274—C275 | −0.1 (11) | C701—C704—C705—C708 | −97 (2) |
C254—C273—N274—C275 | −174.9 (7) | C703—C704—C705—C708 | −4 (2) |
C273—N274—C275—N276 | −0.4 (11) | C704—C705—C706—C701 | −3.5 (19) |
C273—N274—C275—C264 | 177.3 (7) | C708—C705—C706—C701 | 96 (2) |
C265—C264—C275—N276 | −163.0 (8) | C704—C705—C706—C707 | −95.0 (17) |
C263—C264—C275—N276 | 24.7 (13) | C708—C705—C706—C707 | 5 (2) |
C265—C264—C275—N274 | 19.1 (12) | C709—C701—C706—C705 | 141 (3) |
C263—C264—C275—N274 | −153.2 (10) | C704—C701—C706—C705 | 4 (2) |
N274—C275—N276—C271 | 0.1 (11) | C702—C701—C706—C705 | −84.2 (19) |
C264—C275—N276—C271 | −177.6 (7) | C709—C701—C706—C707 | −135 (3) |
N272—C271—N276—C275 | 0.8 (11) | C704—C701—C706—C707 | 87.9 (18) |
C244—C271—N276—C275 | 178.9 (7) | C702—C701—C706—C707 | 0.0 (17) |
C309—C301—C302—C307 | −135 (3) | C703—C702—C707—C708 | 0 (2) |
C306—C301—C302—C307 | 0.7 (16) | C701—C702—C707—C708 | 91 (2) |
C304—C301—C302—C307 | 88.5 (13) | C703—C702—C707—C706 | −90.6 (16) |
C309—C301—C302—C303 | 133 (3) | C701—C702—C707—C706 | 0.0 (18) |
C306—C301—C302—C303 | −90.9 (14) | C705—C706—C707—C702 | 95.3 (19) |
C304—C301—C302—C303 | −3.1 (11) | C701—C706—C707—C702 | 0.0 (18) |
C307—C302—C303—C304 | −88.7 (13) | C705—C706—C707—C708 | −5 (2) |
C301—C302—C303—C304 | 3.3 (12) | C701—C706—C707—C708 | −100.2 (18) |
C307—C302—C303—C308 | −1.8 (15) | C702—C707—C708—C713 | 144 (4) |
C301—C302—C303—C308 | 90.2 (14) | C706—C707—C708—C713 | −133 (4) |
C308—C303—C304—C305 | −1.8 (15) | C702—C707—C708—C705 | −79 (2) |
C302—C303—C304—C305 | 85.9 (13) | C706—C707—C708—C705 | 4.4 (18) |
C308—C303—C304—C301 | −90.9 (13) | C702—C707—C708—C703 | 0 (2) |
C302—C303—C304—C301 | −3.2 (12) | C706—C707—C708—C703 | 83.3 (18) |
C309—C301—C304—C303 | −143.4 (18) | C706—C705—C708—C713 | 137 (4) |
C306—C301—C304—C303 | 91.5 (14) | C704—C705—C708—C713 | −135 (4) |
C302—C301—C304—C303 | 3.2 (12) | C706—C705—C708—C707 | −5 (2) |
C309—C301—C304—C305 | 124 (2) | C704—C705—C708—C707 | 83.3 (19) |
C306—C301—C304—C305 | −1.6 (16) | C706—C705—C708—C703 | −85 (2) |
C302—C301—C304—C305 | −89.9 (13) | C704—C705—C708—C703 | 3.6 (19) |
C303—C304—C305—C308 | 1.8 (15) | C702—C703—C708—C713 | −143 (4) |
C301—C304—C305—C308 | 92.7 (14) | C704—C703—C708—C713 | 128 (4) |
C303—C304—C305—C306 | −89.4 (16) | C702—C703—C708—C707 | 0 (2) |
C301—C304—C305—C306 | 1.6 (16) | C704—C703—C708—C707 | −88 (2) |
C309—C301—C306—C305 | −124 (3) | C702—C703—C708—C705 | 85.0 (18) |
C302—C301—C306—C305 | 89.3 (17) | C704—C703—C708—C705 | −3.6 (19) |
C304—C301—C306—C305 | 1.6 (16) | C704—C701—C709—O711 | −139 (4) |
C309—C301—C306—C307 | 146 (3) | C702—C701—C709—O711 | −19 (5) |
C302—C301—C306—C307 | −0.6 (15) | C706—C701—C709—O711 | 101 (4) |
C304—C301—C306—C307 | −88.4 (16) | C704—C701—C709—O710 | 47 (3) |
C308—C305—C306—C301 | −88.7 (16) | C702—C701—C709—O710 | 168 (2) |
C304—C305—C306—C301 | −1.7 (17) | C706—C701—C709—O710 | −72 (3) |
C308—C305—C306—C307 | 2.9 (13) | O711—C709—O710—C712 | 2 (5) |
C304—C305—C306—C307 | 90.0 (14) | C701—C709—O710—C712 | 175 (2) |
C301—C302—C307—C308 | −88.8 (16) | C707—C708—C713—O715 | 65 (5) |
C303—C302—C307—C308 | 1.8 (15) | C705—C708—C713—O715 | −56 (6) |
C301—C302—C307—C306 | −0.6 (15) | C703—C708—C713—O715 | −169 (3) |
C303—C302—C307—C306 | 89.9 (14) | C707—C708—C713—O714 | −83 (5) |
C301—C306—C307—C302 | 0.6 (16) | C705—C708—C713—O714 | 156 (3) |
C305—C306—C307—C302 | −92.0 (14) | C703—C708—C713—O714 | 43 (5) |
C301—C306—C307—C308 | 89.8 (14) | O715—C713—O714—C716 | 16 (5) |
C305—C306—C307—C308 | −2.9 (13) | C708—C713—O714—C716 | 169 (4) |
C306—C305—C308—C313 | −136.5 (19) | C95A—C90A—C91A—C92A | 86 (4) |
C304—C305—C308—C313 | 133.1 (19) | C90A—C91A—C92A—C93A | −24 (5) |
C306—C305—C308—C303 | 88.7 (14) | C91A—C92A—C93A—C94A | −52 (6) |
C304—C305—C308—C303 | −1.8 (15) | C92A—C93A—C94A—C95A | 86 (4) |
C306—C305—C308—C307 | −3.0 (13) | C93A—C94A—C95A—C90A | −23 (6) |
C304—C305—C308—C307 | −93.4 (13) | C91A—C90A—C95A—C94A | −53 (6) |
C304—C303—C308—C313 | −130 (2) | C95B—C90B—C91B—C92B | −46 (4) |
C302—C303—C308—C313 | 139 (2) | C90B—C91B—C92B—C93B | 49 (5) |
C304—C303—C308—C305 | 1.8 (15) | C91B—C92B—C93B—C94B | −60 (4) |
C302—C303—C308—C305 | −89.0 (14) | C92B—C93B—C94B—C95B | 73 (3) |
C304—C303—C308—C307 | 92.5 (17) | C91B—C90B—C95B—C94B | 58 (4) |
C302—C303—C308—C307 | 1.7 (15) | C93B—C94B—C95B—C90B | −76 (3) |
C302—C307—C308—C313 | −139 (2) | C95E—C90E—C91E—C92E | 16 (6) |
C306—C307—C308—C313 | 133 (2) | C90E—C91E—C92E—C93E | 56 (6) |
C302—C307—C308—C305 | 91.0 (14) | C91E—C92E—C93E—C94E | −79 (4) |
C306—C307—C308—C305 | 2.9 (13) | C92E—C93E—C94E—C95E | 16 (6) |
C302—C307—C308—C303 | −1.8 (16) | C93E—C94E—C95E—C90E | 58 (5) |
C306—C307—C308—C303 | −90.0 (14) | C91E—C90E—C95E—C94E | −79 (5) |
C306—C301—C309—O311 | 73 (5) | C95D—C90D—C91D—C92D | 26 (6) |
C302—C301—C309—O311 | −162 (3) | C90D—C91D—C92D—C93D | 46 (6) |
C304—C301—C309—O311 | −35 (5) | C91D—C92D—C93D—C94D | −74 (5) |
C306—C301—C309—O310 | −108 (2) | C92D—C93D—C94D—C95D | 18 (6) |
C302—C301—C309—O310 | 18 (4) | C91D—C90D—C95D—C94D | −80 (4) |
C304—C301—C309—O310 | 144.2 (17) | C93D—C94D—C95D—C90D | 52 (5) |
O311—C309—O310—C312 | −2 (3) | C95C—C90C—C91C—C92C | 58 (6) |
C301—C309—O310—C312 | 178.7 (17) | C90C—C91C—C92C—C93C | −56 (6) |
C305—C308—C313—O315 | 32 (3) | C91C—C92C—C93C—C94C | 57 (6) |
C303—C308—C313—O315 | 152 (2) | C92C—C93C—C94C—C95C | −60 (6) |
C307—C308—C313—O315 | −85 (3) | C93C—C94C—C95C—C90C | 61 (6) |
C305—C308—C313—O314 | −153.5 (17) | C91C—C90C—C95C—C94C | −60 (6) |
C303—C308—C313—O314 | −34 (3) |
Symmetry codes: (i) x, y+1, z+1; (ii) x, y−1, z; (iii) x, y−1, z−1; (iv) x+1, y+1, z; (v) x, y+1, z; (vi) x−1, y−1, z; (vii) −x, −y, −z. |
D—H···A | D—H | H···A | D···A | D—H···A |
C106—H106···I31Bviii | 0.95 | 3.00 | 3.590 (16) | 122 |
C112—H112···I22A | 0.95 | 3.18 | 3.797 (10) | 125 |
C113—H113···I32Aviii | 0.95 | 3.23 | 3.957 (8) | 135 |
C113—H113···I32Bviii | 0.95 | 3.19 | 3.833 (10) | 127 |
C116—H116···I42Aix | 0.95 | 3.02 | 3.741 (9) | 134 |
C116—H116···I42Bix | 0.95 | 3.17 | 3.880 (16) | 133 |
C122—H122···I31A | 0.95 | 2.98 | 3.685 (10) | 133 |
C122—H122···I31B | 0.95 | 3.03 | 3.646 (12) | 124 |
C142—H142···I21A | 0.95 | 3.27 | 3.882 (9) | 124 |
C142—H142···I21B | 0.95 | 3.22 | 3.823 (10) | 123 |
C152—H152···I41B | 0.95 | 3.18 | 3.813 (15) | 126 |
C153—H153···O515 | 0.95 | 2.59 | 3.26 (4) | 128 |
C156—H156···I42A | 0.95 | 3.05 | 3.738 (9) | 130 |
C156—H156···I42B | 0.95 | 3.02 | 3.658 (14) | 126 |
C166—H166···I32Aii | 0.95 | 3.06 | 3.699 (11) | 126 |
C166—H166···I32Bii | 0.95 | 3.12 | 3.824 (14) | 132 |
C202—H202···I61Ax | 0.95 | 3.32 | 3.904 (10) | 122 |
C202—H202···I61Bx | 0.95 | 3.11 | 3.717 (14) | 123 |
C212—H212···I11Axi | 0.95 | 3.21 | 4.030 (13) | 146 |
C212—H212···I11Bxi | 0.95 | 2.94 | 3.771 (13) | 147 |
C215—H215···I62Ax | 0.95 | 3.20 | 3.946 (12) | 136 |
C215—H215···I62Bx | 0.95 | 3.11 | 3.806 (14) | 131 |
C216—H216···I51A | 0.95 | 3.23 | 3.798 (11) | 120 |
C216—H216···I51B | 0.95 | 3.11 | 3.707 (10) | 123 |
C216—H216···I62Bx | 0.95 | 3.24 | 3.885 (17) | 127 |
C216—H216···I51C | 0.95 | 3.32 | 3.869 (12) | 119 |
C222—H222···I62A | 0.95 | 3.29 | 3.840 (11) | 119 |
C222—H222···I62B | 0.95 | 3.31 | 3.920 (13) | 124 |
C223—H223···O67Avii | 0.95 | 2.21 | 3.017 (17) | 143 |
C226—H226···I61A | 0.95 | 3.01 | 3.686 (9) | 129 |
C226—H226···I61B | 0.95 | 3.11 | 3.703 (10) | 122 |
C242—H242···I62A | 0.95 | 3.09 | 3.665 (14) | 120 |
C242—H242···I62B | 0.95 | 3.19 | 3.775 (16) | 122 |
C246—H246···O511 | 0.95 | 2.58 | 3.30 (2) | 134 |
C252—H252···I12Aiii | 0.95 | 3.14 | 3.805 (12) | 129 |
C252—H252···I12Biii | 0.95 | 3.20 | 3.808 (10) | 123 |
C255—H255···O410viii | 0.95 | 2.61 | 3.50 (3) | 156 |
C256—H256···I11Aiii | 0.95 | 3.11 | 3.697 (10) | 121 |
C256—H256···I11Biii | 0.95 | 3.21 | 3.873 (10) | 128 |
C256—H256···O67Bviii | 0.95 | 2.42 | 3.24 (3) | 145 |
C262—H262···I51Biv | 0.95 | 3.24 | 3.808 (17) | 120 |
C262—H262···I51Civ | 0.95 | 2.93 | 3.674 (14) | 137 |
C265—H265···O715xii | 0.95 | 2.51 | 3.33 (2) | 145 |
C266—H266···I52Aiv | 0.95 | 3.22 | 3.925 (12) | 132 |
C416—H41D···I51Biv | 0.98 | 3.30 | 4.21 (5) | 155 |
C516—H51F···I42Aix | 0.98 | 3.32 | 4.29 (3) | 173 |
C68A—H61A···I51Axiii | 0.98 | 2.51 | 3.40 (3) | 151 |
C68A—H61C···I52A | 0.98 | 3.25 | 3.86 (4) | 123 |
C68B—H68B···I51Bxiii | 0.98 | 3.33 | 3.83 (3) | 114 |
C712—H71A···O66A | 0.98 | 2.66 | 3.46 (4) | 139 |
Symmetry codes: (ii) x, y−1, z; (iii) x, y−1, z−1; (iv) x+1, y+1, z; (vii) −x, −y, −z; (viii) x+1, y, z; (ix) −x, −y+1, −z+1; (x) x−1, y, z; (xi) −x+1, −y+1, −z+1; (xii) −x+1, −y+1, −z; (xiii) −x−1, −y, −z. |
C71.25H57.96Br1.92I6N12Zn3 | F(000) = 8358 |
Mr = 2193.49 | Dx = 1.788 Mg m−3 |
Monoclinic, C2/c | Cu Kα radiation, λ = 1.54184 Å |
a = 35.8691 (14) Å | Cell parameters from 9888 reflections |
b = 14.8864 (3) Å | θ = 4.1–75.3° |
c = 31.2823 (9) Å | µ = 20.34 mm−1 |
β = 102.711 (4)° | T = 100 K |
V = 16294.2 (9) Å3 | Block, yellow |
Z = 8 | 0.28 × 0.09 × 0.06 mm |
SuperNova, Dual, Cu at zero, AtlasS2 diffractometer | 16830 independent reflections |
Radiation source: sealed X-ray tube, SuperNova (Cu) X-ray Source | 12819 reflections with I > 2σ(I) |
Mirror monochromator | Rint = 0.034 |
Detector resolution: 5.2332 pixels mm-1 | θmax = 76.6°, θmin = 4.2° |
ω scans | h = −45→42 |
Absorption correction: gaussian CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) Numerical absorption correction based on gaussian integration over a multifaceted crystal model Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. | k = −12→18 |
Tmin = 0.068, Tmax = 0.440 | l = −39→38 |
42742 measured reflections |
Refinement on F2 | Primary atom site location: iterative |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.075 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.236 | H-atom parameters constrained |
S = 1.04 | w = 1/[σ2(Fo2) + (0.1296P)2 + 80.7996P] where P = (Fo2 + 2Fc2)/3 |
16830 reflections | (Δ/σ)max = 0.002 |
1365 parameters | Δρmax = 1.86 e Å−3 |
933 restraints | Δρmin = −1.48 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) | |
Zn2 | 0.37745 (4) | 0.40154 (8) | 0.42929 (5) | 0.0749 (4) | |
N101 | 0.6416 (3) | 0.6622 (5) | 0.3285 (3) | 0.076 (2) | |
C102 | 0.6536 (3) | 0.7113 (6) | 0.3649 (4) | 0.074 (2) | |
H102 | 0.6787 | 0.7357 | 0.3709 | 0.089* | |
C103 | 0.6300 (3) | 0.7273 (6) | 0.3939 (3) | 0.071 (2) | |
H103 | 0.6390 | 0.7620 | 0.4196 | 0.085* | |
C104 | 0.5936 (3) | 0.6924 (5) | 0.3851 (3) | 0.0634 (19) | |
C105 | 0.5815 (3) | 0.6398 (8) | 0.3477 (3) | 0.080 (3) | |
H105 | 0.5568 | 0.6129 | 0.3413 | 0.096* | |
C106 | 0.6064 (4) | 0.6283 (8) | 0.3206 (4) | 0.092 (3) | |
H106 | 0.5981 | 0.5942 | 0.2946 | 0.111* | |
N111 | 0.4229 (2) | 0.4897 (5) | 0.4354 (3) | 0.0717 (19) | |
C112 | 0.4379 (3) | 0.5328 (6) | 0.4719 (3) | 0.068 (2) | |
H112 | 0.4266 | 0.5250 | 0.4965 | 0.082* | |
C113 | 0.4688 (3) | 0.5885 (6) | 0.4760 (3) | 0.067 (2) | |
H113 | 0.4788 | 0.6180 | 0.5031 | 0.080* | |
C114 | 0.4851 (2) | 0.6014 (5) | 0.4410 (2) | 0.0576 (17) | |
C115 | 0.4687 (4) | 0.5612 (9) | 0.4005 (4) | 0.097 (4) | |
H115 | 0.4786 | 0.5719 | 0.3752 | 0.117* | |
C116 | 0.4375 (4) | 0.5058 (10) | 0.3989 (4) | 0.106 (4) | |
H116 | 0.4259 | 0.4780 | 0.3719 | 0.127* | |
N121 | 0.5623 (2) | 1.0109 (5) | 0.5559 (2) | 0.0668 (18) | |
C122 | 0.5321 (3) | 0.9575 (6) | 0.5513 (3) | 0.071 (2) | |
H122 | 0.5131 | 0.9706 | 0.5673 | 0.086* | |
C123 | 0.5272 (3) | 0.8833 (6) | 0.5240 (3) | 0.067 (2) | |
H123 | 0.5054 | 0.8460 | 0.5215 | 0.080* | |
C124 | 0.5548 (2) | 0.8640 (5) | 0.5003 (2) | 0.0598 (18) | |
C125 | 0.5857 (3) | 0.9190 (6) | 0.5048 (3) | 0.076 (2) | |
H125 | 0.6053 | 0.9076 | 0.4893 | 0.091* | |
C126 | 0.5879 (3) | 0.9938 (6) | 0.5333 (3) | 0.077 (2) | |
H126 | 0.6091 | 1.0334 | 0.5361 | 0.092* | |
C131 | 0.5678 (2) | 0.7070 (5) | 0.4159 (2) | 0.0564 (16) | |
N132 | 0.53935 (19) | 0.6488 (4) | 0.4131 (2) | 0.0584 (15) | |
C133 | 0.5179 (2) | 0.6615 (5) | 0.4424 (2) | 0.0570 (17) | |
N134 | 0.52294 (18) | 0.7270 (4) | 0.47301 (19) | 0.0541 (13) | |
C135 | 0.5508 (2) | 0.7840 (5) | 0.4709 (2) | 0.0565 (17) | |
N136 | 0.5745 (2) | 0.7761 (4) | 0.4437 (2) | 0.0601 (15) | |
N141 | 0.3367 (2) | 0.4702 (4) | 0.3840 (2) | 0.0635 (17) | |
C142 | 0.3309 (3) | 0.5557 (6) | 0.3886 (4) | 0.091 (4) | |
H142 | 0.3472 | 0.5867 | 0.4120 | 0.109* | |
C143 | 0.3023 (3) | 0.6034 (6) | 0.3612 (4) | 0.087 (3) | |
H143 | 0.2997 | 0.6662 | 0.3650 | 0.104* | |
C144 | 0.2775 (2) | 0.5584 (5) | 0.3281 (3) | 0.0573 (17) | |
C145 | 0.2835 (2) | 0.4682 (5) | 0.3227 (3) | 0.0601 (18) | |
H145 | 0.2669 | 0.4352 | 0.3003 | 0.072* | |
C146 | 0.3140 (3) | 0.4259 (5) | 0.3505 (3) | 0.065 (2) | |
H146 | 0.3190 | 0.3645 | 0.3458 | 0.078* | |
N151 | 0.1137 (3) | 0.4499 (4) | 0.1480 (2) | 0.075 (2) | |
C152 | 0.1074 (3) | 0.5335 (6) | 0.1577 (4) | 0.092 (4) | |
H152 | 0.0849 | 0.5618 | 0.1419 | 0.111* | |
C153 | 0.1315 (3) | 0.5828 (6) | 0.1895 (3) | 0.083 (3) | |
H153 | 0.1250 | 0.6422 | 0.1962 | 0.099* | |
C154 | 0.1653 (2) | 0.5442 (5) | 0.2114 (2) | 0.0558 (16) | |
C155 | 0.1716 (3) | 0.4555 (5) | 0.2024 (3) | 0.065 (2) | |
H155 | 0.1935 | 0.4249 | 0.2185 | 0.078* | |
C156 | 0.1457 (3) | 0.4116 (5) | 0.1697 (3) | 0.069 (2) | |
H156 | 0.1510 | 0.3516 | 0.1626 | 0.083* | |
N161 | 0.1867 (2) | 1.0082 (4) | 0.2840 (3) | 0.0697 (18) | |
C162 | 0.1617 (3) | 0.9523 (6) | 0.2603 (3) | 0.072 (2) | |
H162 | 0.1382 | 0.9757 | 0.2442 | 0.086* | |
C163 | 0.1686 (3) | 0.8620 (5) | 0.2580 (3) | 0.068 (2) | |
H163 | 0.1505 | 0.8247 | 0.2393 | 0.082* | |
C164 | 0.2015 (2) | 0.8252 (5) | 0.2826 (3) | 0.0567 (16) | |
C165 | 0.2277 (3) | 0.8822 (5) | 0.3074 (3) | 0.066 (2) | |
H165 | 0.2510 | 0.8596 | 0.3245 | 0.079* | |
C166 | 0.2197 (3) | 0.9737 (6) | 0.3069 (3) | 0.073 (2) | |
H166 | 0.2381 | 1.0132 | 0.3235 | 0.088* | |
C171 | 0.2452 (2) | 0.6052 (5) | 0.2991 (2) | 0.0557 (16) | |
N172 | 0.22278 (19) | 0.5540 (4) | 0.2688 (2) | 0.0548 (14) | |
C173 | 0.1921 (2) | 0.5961 (5) | 0.2454 (2) | 0.0547 (16) | |
N174 | 0.18361 (19) | 0.6815 (4) | 0.25000 (19) | 0.0537 (13) | |
C175 | 0.2089 (2) | 0.7273 (4) | 0.2795 (2) | 0.0547 (16) | |
N176 | 0.24017 (19) | 0.6923 (4) | 0.3056 (2) | 0.0558 (14) | |
Zn1A | 0.6743 (2) | 0.6434 (5) | 0.2798 (2) | 0.0680 (14) | 0.62 (2) |
Zn3A | 0.57117 (8) | 1.1143 (2) | 0.60168 (9) | 0.0522 (6) | 0.698 (10) |
I11A | 0.73551 (16) | 0.7318 (4) | 0.30413 (16) | 0.0935 (9) | 0.62 (2) |
I12A | 0.62806 (13) | 0.6722 (2) | 0.20501 (11) | 0.1009 (9) | 0.62 (2) |
I21A | 0.39725 (11) | 0.2597 (2) | 0.39162 (7) | 0.0968 (9) | 0.657 (15) |
I22A | 0.35589 (9) | 0.3986 (2) | 0.50040 (8) | 0.0852 (8) | 0.657 (15) |
I31A | 0.60393 (5) | 1.23754 (9) | 0.56796 (4) | 0.0670 (5) | 0.698 (10) |
I32A | 0.51377 (5) | 1.13940 (14) | 0.63440 (5) | 0.0786 (5) | 0.698 (10) |
Zn1B | 0.6782 (5) | 0.6482 (8) | 0.2888 (6) | 0.098 (4) | 0.38 (2) |
Zn3B | 0.5861 (5) | 1.1212 (5) | 0.5937 (3) | 0.109 (4) | 0.302 (10) |
I11B | 0.7414 (4) | 0.7264 (6) | 0.3164 (6) | 0.114 (3) | 0.38 (2) |
I12B | 0.6376 (5) | 0.6808 (6) | 0.2138 (4) | 0.112 (3) | 0.38 (2) |
I21B | 0.3892 (4) | 0.2644 (5) | 0.3977 (4) | 0.189 (5) | 0.343 (15) |
I22B | 0.3530 (3) | 0.4154 (10) | 0.5035 (4) | 0.169 (4) | 0.343 (15) |
I31B | 0.6234 (6) | 1.2326 (4) | 0.5604 (3) | 0.174 (6) | 0.302 (10) |
I32B | 0.5288 (5) | 1.1574 (7) | 0.6249 (4) | 0.176 (5) | 0.302 (10) |
Br2 | 0.0947 (7) | 0.4490 (13) | 0.2720 (5) | 0.418 (18) | 0.384 (12) |
C201 | 0.1246 (8) | 0.5514 (17) | 0.3074 (8) | 0.116 (11) | 0.384 (12) |
C202 | 0.1594 (6) | 0.5371 (14) | 0.3364 (8) | 0.110 (9) | 0.384 (12) |
C203 | 0.1746 (7) | 0.6133 (11) | 0.3595 (9) | 0.102 (9) | 0.384 (12) |
C204 | 0.2072 (8) | 0.6066 (12) | 0.3928 (10) | 0.134 (13) | 0.384 (12) |
H204 | 0.2176 | 0.6587 | 0.4086 | 0.161* | 0.384 (12) |
C205 | 0.2247 (8) | 0.5236 (14) | 0.4032 (10) | 0.128 (12) | 0.384 (12) |
H205 | 0.2470 | 0.5190 | 0.4260 | 0.154* | 0.384 (12) |
C206 | 0.2094 (7) | 0.4474 (11) | 0.3801 (10) | 0.096 (11) | 0.384 (12) |
H206 | 0.2214 | 0.3906 | 0.3872 | 0.115* | 0.384 (12) |
C207 | 0.1768 (7) | 0.4541 (12) | 0.3468 (9) | 0.136 (12) | 0.384 (12) |
H207 | 0.1664 | 0.4020 | 0.3310 | 0.163* | 0.384 (12) |
C208 | 0.1044 (10) | 0.631 (2) | 0.3010 (15) | 0.143 (13) | 0.384 (12) |
H208 | 0.0801 | 0.6348 | 0.2814 | 0.172* | 0.384 (12) |
C209 | 0.1215 (8) | 0.7064 (19) | 0.3251 (12) | 0.125 (11) | 0.384 (12) |
C210 | 0.1567 (7) | 0.6956 (13) | 0.3538 (11) | 0.085 (8) | 0.384 (12) |
C211 | 0.1743 (6) | 0.7683 (17) | 0.3780 (9) | 0.086 (8) | 0.384 (12) |
H211 | 0.1983 | 0.7609 | 0.3976 | 0.103* | 0.384 (12) |
C212 | 0.1566 (9) | 0.8519 (13) | 0.3735 (10) | 0.106 (11) | 0.384 (12) |
H212 | 0.1685 | 0.9016 | 0.3900 | 0.127* | 0.384 (12) |
C213 | 0.1213 (9) | 0.8627 (15) | 0.3448 (11) | 0.111 (12) | 0.384 (12) |
H213 | 0.1092 | 0.9199 | 0.3417 | 0.133* | 0.384 (12) |
C214 | 0.1038 (8) | 0.790 (2) | 0.3206 (11) | 0.133 (13) | 0.384 (12) |
H214 | 0.0797 | 0.7974 | 0.3010 | 0.160* | 0.384 (12) |
Br3 | 0.48393 (17) | 1.1392 (8) | 0.3285 (3) | 0.335 (7) | 0.629 (7) |
C301 | 0.5337 (6) | 1.1568 (15) | 0.3745 (8) | 0.162 (12) | 0.629 (7) |
C302 | 0.5459 (5) | 1.2373 (7) | 0.3949 (6) | 0.163 (10) | 0.629 (7) |
C303 | 0.5824 (5) | 1.2356 (9) | 0.4216 (6) | 0.151 (9) | 0.629 (7) |
C304 | 0.5996 (4) | 1.3151 (13) | 0.4393 (5) | 0.168 (11) | 0.629 (7) |
H304 | 0.6245 | 1.3139 | 0.4576 | 0.202* | 0.629 (7) |
C305 | 0.5803 (5) | 1.3962 (10) | 0.4301 (5) | 0.169 (10) | 0.629 (7) |
H305 | 0.5920 | 1.4504 | 0.4422 | 0.203* | 0.629 (7) |
C306 | 0.5438 (5) | 1.3978 (7) | 0.4034 (4) | 0.067 (4) | 0.629 (7) |
H306 | 0.5306 | 1.4533 | 0.3971 | 0.081* | 0.629 (7) |
C307 | 0.5266 (4) | 1.3184 (10) | 0.3857 (5) | 0.171 (11) | 0.629 (7) |
H307 | 0.5017 | 1.3196 | 0.3674 | 0.206* | 0.629 (7) |
C308 | 0.5510 (6) | 1.0764 (16) | 0.3758 (8) | 0.146 (10) | 0.629 (7) |
H308 | 0.5398 | 1.0267 | 0.3586 | 0.175* | 0.629 (7) |
C309 | 0.5860 (4) | 1.0719 (12) | 0.4039 (5) | 0.130 (9) | 0.629 (7) |
C310 | 0.6027 (4) | 1.1432 (9) | 0.4300 (5) | 0.130 (8) | 0.629 (7) |
C311 | 0.6374 (4) | 1.1313 (8) | 0.4596 (4) | 0.127 (8) | 0.629 (7) |
H311 | 0.6488 | 1.1800 | 0.4774 | 0.152* | 0.629 (7) |
C312 | 0.6554 (3) | 1.0481 (10) | 0.4632 (4) | 0.073 (4) | 0.629 (7) |
H312 | 0.6791 | 1.0400 | 0.4834 | 0.088* | 0.629 (7) |
C313 | 0.6388 (4) | 0.9769 (7) | 0.4371 (5) | 0.129 (7) | 0.629 (7) |
H313 | 0.6511 | 0.9200 | 0.4396 | 0.154* | 0.629 (7) |
C314 | 0.6041 (5) | 0.9888 (10) | 0.4075 (5) | 0.129 (8) | 0.629 (7) |
H314 | 0.5927 | 0.9401 | 0.3897 | 0.154* | 0.629 (7) |
Br6 | 0.2105 (6) | 0.4552 (9) | 0.3796 (9) | 0.36 (2) | 0.281 (11) |
C601 | 0.1747 (11) | 0.5577 (18) | 0.3499 (18) | 0.130 (16) | 0.281 (11) |
C602 | 0.1410 (9) | 0.5398 (16) | 0.3210 (12) | 0.132 (14) | 0.281 (11) |
C603 | 0.1155 (10) | 0.6089 (13) | 0.3059 (11) | 0.116 (12) | 0.281 (11) |
C604 | 0.0816 (8) | 0.5909 (16) | 0.2757 (10) | 0.128 (13) | 0.281 (11) |
H604 | 0.0642 | 0.6382 | 0.2654 | 0.153* | 0.281 (11) |
C605 | 0.0734 (6) | 0.5038 (18) | 0.2606 (9) | 0.125 (14) | 0.281 (11) |
H605 | 0.0503 | 0.4915 | 0.2399 | 0.150* | 0.281 (11) |
C606 | 0.0990 (7) | 0.4347 (13) | 0.2757 (6) | 0.057 (8) | 0.281 (11) |
H606 | 0.0933 | 0.3751 | 0.2653 | 0.068* | 0.281 (11) |
C607 | 0.1328 (7) | 0.4527 (14) | 0.3059 (9) | 0.113 (12) | 0.281 (11) |
H607 | 0.1502 | 0.4054 | 0.3162 | 0.135* | 0.281 (11) |
C608 | 0.1854 (13) | 0.641 (2) | 0.368 (2) | 0.132 (16) | 0.281 (11) |
H608 | 0.2095 | 0.6518 | 0.3876 | 0.158* | 0.281 (11) |
C609 | 0.1583 (12) | 0.7076 (19) | 0.3566 (17) | 0.109 (14) | 0.281 (11) |
C610 | 0.1260 (14) | 0.6932 (16) | 0.3235 (17) | 0.115 (13) | 0.281 (11) |
C611 | 0.1010 (11) | 0.764 (2) | 0.3090 (14) | 0.104 (13) | 0.281 (11) |
H611 | 0.0789 | 0.7538 | 0.2864 | 0.124* | 0.281 (11) |
C612 | 0.1082 (11) | 0.8485 (17) | 0.3275 (12) | 0.090 (11) | 0.281 (11) |
H612 | 0.0911 | 0.8966 | 0.3176 | 0.107* | 0.281 (11) |
C613 | 0.1405 (12) | 0.8629 (15) | 0.3606 (12) | 0.094 (12) | 0.281 (11) |
H613 | 0.1455 | 0.9208 | 0.3733 | 0.113* | 0.281 (11) |
C614 | 0.1656 (11) | 0.792 (2) | 0.3752 (14) | 0.096 (13) | 0.281 (11) |
H614 | 0.1876 | 0.8023 | 0.3978 | 0.115* | 0.281 (11) |
Br4 | 0.3010 (2) | 0.6161 (6) | 0.4842 (3) | 0.114 (3) | 0.225 (4) |
C401 | 0.2768 (11) | 0.7388 (17) | 0.4671 (14) | 0.092 (11) | 0.225 (4) |
C402 | 0.2507 (9) | 0.7692 (18) | 0.4894 (11) | 0.082 (10) | 0.225 (4) |
C403 | 0.2359 (8) | 0.8542 (17) | 0.4777 (10) | 0.082 (9) | 0.225 (4) |
C404 | 0.2052 (9) | 0.8858 (19) | 0.4937 (12) | 0.097 (12) | 0.225 (4) |
H404 | 0.1950 | 0.9438 | 0.4857 | 0.116* | 0.225 (4) |
C405 | 0.1892 (8) | 0.832 (2) | 0.5214 (13) | 0.086 (11) | 0.225 (4) |
H405 | 0.1682 | 0.8539 | 0.5324 | 0.103* | 0.225 (4) |
C406 | 0.2040 (10) | 0.747 (2) | 0.5332 (12) | 0.114 (14) | 0.225 (4) |
H406 | 0.1932 | 0.7108 | 0.5521 | 0.137* | 0.225 (4) |
C407 | 0.2348 (10) | 0.7158 (19) | 0.5171 (13) | 0.092 (12) | 0.225 (4) |
H407 | 0.2449 | 0.6577 | 0.5252 | 0.110* | 0.225 (4) |
C408 | 0.2963 (12) | 0.7888 (19) | 0.4427 (16) | 0.099 (12) | 0.225 (4) |
H408 | 0.3165 | 0.7647 | 0.4310 | 0.119* | 0.225 (4) |
C409 | 0.2846 (7) | 0.8776 (14) | 0.4364 (8) | 0.082 (9) | 0.225 (4) |
C410 | 0.2540 (7) | 0.9108 (18) | 0.4522 (8) | 0.084 (9) | 0.225 (4) |
C411 | 0.2432 (7) | 1.000 (2) | 0.4453 (10) | 0.090 (11) | 0.225 (4) |
H411 | 0.2223 | 1.0230 | 0.4561 | 0.108* | 0.225 (4) |
C412 | 0.2631 (9) | 1.0565 (16) | 0.4226 (11) | 0.120 (15) | 0.225 (4) |
H412 | 0.2557 | 1.1176 | 0.4179 | 0.144* | 0.225 (4) |
C413 | 0.2937 (8) | 1.0233 (19) | 0.4068 (9) | 0.096 (12) | 0.225 (4) |
H413 | 0.3073 | 1.0617 | 0.3913 | 0.115* | 0.225 (4) |
C414 | 0.3045 (6) | 0.934 (2) | 0.4137 (8) | 0.078 (9) | 0.225 (4) |
H414 | 0.3254 | 0.9111 | 0.4029 | 0.094* | 0.225 (4) |
C90B | 0.3018 (13) | 1.065 (3) | 0.4195 (18) | 0.218 (17) | 0.550 (8) |
H90C | 0.3228 | 1.0214 | 0.4300 | 0.262* | 0.550 (8) |
H90D | 0.3000 | 1.0753 | 0.3879 | 0.262* | 0.550 (8) |
C91B | 0.3099 (12) | 1.153 (3) | 0.4447 (19) | 0.225 (17) | 0.550 (8) |
H91C | 0.3082 | 1.2022 | 0.4233 | 0.270* | 0.550 (8) |
H91D | 0.3366 | 1.1509 | 0.4620 | 0.270* | 0.550 (8) |
C92B | 0.2835 (13) | 1.174 (4) | 0.4758 (14) | 0.239 (18) | 0.550 (8) |
H92C | 0.2852 | 1.1265 | 0.4981 | 0.287* | 0.550 (8) |
H92D | 0.2910 | 1.2320 | 0.4910 | 0.287* | 0.550 (8) |
C93B | 0.2428 (12) | 1.181 (3) | 0.4484 (19) | 0.222 (17) | 0.550 (8) |
H93C | 0.2401 | 1.2356 | 0.4302 | 0.266* | 0.550 (8) |
H93D | 0.2246 | 1.1846 | 0.4680 | 0.266* | 0.550 (8) |
C94B | 0.2332 (11) | 1.098 (3) | 0.4186 (17) | 0.224 (17) | 0.550 (8) |
H94C | 0.2091 | 1.0711 | 0.4231 | 0.268* | 0.550 (8) |
H94D | 0.2289 | 1.1174 | 0.3877 | 0.268* | 0.550 (8) |
C95B | 0.2639 (14) | 1.025 (2) | 0.4264 (19) | 0.212 (17) | 0.550 (8) |
H95C | 0.2559 | 0.9747 | 0.4060 | 0.255* | 0.550 (8) |
H95D | 0.2675 | 1.0021 | 0.4567 | 0.255* | 0.550 (8) |
Br5 | 0.5641 (2) | 1.3660 (8) | 0.1999 (3) | 0.208 (5) | 0.404 (6) |
C501 | 0.5301 (10) | 1.4476 (19) | 0.2247 (15) | 0.146 (14) | 0.404 (6) |
C502 | 0.5044 (11) | 1.427 (2) | 0.2508 (15) | 0.163 (13) | 0.404 (6) |
C503 | 0.4836 (9) | 1.4962 (15) | 0.2638 (12) | 0.140 (13) | 0.404 (6) |
C504 | 0.4536 (7) | 1.4773 (14) | 0.2839 (10) | 0.142 (14) | 0.404 (6) |
H504 | 0.4394 | 1.5249 | 0.2928 | 0.170* | 0.404 (6) |
C505 | 0.4443 (6) | 1.3886 (16) | 0.2908 (9) | 0.105 (10) | 0.404 (6) |
H505 | 0.4237 | 1.3757 | 0.3045 | 0.126* | 0.404 (6) |
C506 | 0.4650 (9) | 1.3189 (13) | 0.2778 (12) | 0.186 (16) | 0.404 (6) |
H506 | 0.4587 | 1.2584 | 0.2825 | 0.223* | 0.404 (6) |
C507 | 0.4951 (12) | 1.3379 (18) | 0.2577 (16) | 0.175 (17) | 0.404 (6) |
H507 | 0.5093 | 1.2902 | 0.2488 | 0.210* | 0.404 (6) |
C508 | 0.5396 (9) | 1.537 (2) | 0.2185 (11) | 0.132 (12) | 0.404 (6) |
H508 | 0.5597 | 1.5505 | 0.2043 | 0.158* | 0.404 (6) |
C509 | 0.5195 (10) | 1.6048 (17) | 0.2332 (13) | 0.137 (13) | 0.404 (6) |
C510 | 0.4911 (12) | 1.5828 (16) | 0.2553 (16) | 0.145 (13) | 0.404 (6) |
C511 | 0.4702 (11) | 1.650 (2) | 0.2699 (15) | 0.157 (16) | 0.404 (6) |
H511 | 0.4508 | 1.6353 | 0.2850 | 0.188* | 0.404 (6) |
C512 | 0.4777 (14) | 1.7399 (19) | 0.2624 (19) | 0.183 (18) | 0.404 (6) |
H512 | 0.4634 | 1.7860 | 0.2724 | 0.220* | 0.404 (6) |
C513 | 0.5061 (14) | 1.7619 (15) | 0.2403 (19) | 0.178 (18) | 0.404 (6) |
H513 | 0.5112 | 1.8231 | 0.2352 | 0.214* | 0.404 (6) |
C514 | 0.5270 (10) | 1.6943 (19) | 0.2257 (12) | 0.157 (16) | 0.404 (6) |
H514 | 0.5464 | 1.7094 | 0.2106 | 0.189* | 0.404 (6) |
C90C | 0.510 (2) | 1.536 (4) | 0.241 (2) | 0.075 (17) | 0.096 (6) |
H90E | 0.4965 | 1.5499 | 0.2109 | 0.090* | 0.096 (6) |
H90F | 0.5338 | 1.5709 | 0.2479 | 0.090* | 0.096 (6) |
C91C | 0.520 (2) | 1.437 (4) | 0.244 (2) | 0.077 (16) | 0.096 (6) |
H91E | 0.5422 | 1.4277 | 0.2684 | 0.093* | 0.096 (6) |
H91F | 0.5275 | 1.4195 | 0.2165 | 0.093* | 0.096 (6) |
C92C | 0.488 (2) | 1.375 (4) | 0.250 (3) | 0.086 (17) | 0.096 (6) |
H92E | 0.4985 | 1.3150 | 0.2597 | 0.103* | 0.096 (6) |
H92F | 0.4692 | 1.3675 | 0.2221 | 0.103* | 0.096 (6) |
C93C | 0.467 (3) | 1.410 (5) | 0.285 (3) | 0.088 (17) | 0.096 (6) |
H93E | 0.4842 | 1.4123 | 0.3137 | 0.105* | 0.096 (6) |
H93F | 0.4452 | 1.3690 | 0.2865 | 0.105* | 0.096 (6) |
C94C | 0.451 (2) | 1.505 (5) | 0.271 (3) | 0.090 (17) | 0.096 (6) |
H94E | 0.4340 | 1.5029 | 0.2416 | 0.108* | 0.096 (6) |
H94F | 0.4356 | 1.5262 | 0.2921 | 0.108* | 0.096 (6) |
C95C | 0.485 (3) | 1.568 (4) | 0.272 (3) | 0.086 (17) | 0.096 (6) |
H95E | 0.4749 | 1.6285 | 0.2629 | 0.103* | 0.096 (6) |
H95F | 0.5004 | 1.5716 | 0.3021 | 0.103* | 0.096 (6) |
C90A | 0.2437 (5) | 0.490 (3) | 0.4213 (7) | 0.094 (10) | 0.371 (7) |
H90A | 0.2637 | 0.4804 | 0.4044 | 0.112* | 0.371 (7) |
H90B | 0.2571 | 0.4961 | 0.4524 | 0.112* | 0.371 (7) |
C91A | 0.2214 (14) | 0.404 (3) | 0.4181 (19) | 0.195 (17) | 0.371 (7) |
H91A | 0.2100 | 0.3971 | 0.4440 | 0.234* | 0.371 (7) |
H91B | 0.2381 | 0.3522 | 0.4165 | 0.234* | 0.371 (7) |
C92A | 0.1897 (17) | 0.411 (4) | 0.376 (2) | 0.23 (2) | 0.371 (7) |
H92A | 0.1736 | 0.3563 | 0.3729 | 0.277* | 0.371 (7) |
H92B | 0.2013 | 0.4152 | 0.3502 | 0.277* | 0.371 (7) |
C93A | 0.1648 (11) | 0.495 (4) | 0.378 (2) | 0.23 (2) | 0.371 (7) |
H93A | 0.1414 | 0.4930 | 0.3547 | 0.280* | 0.371 (7) |
H93B | 0.1570 | 0.4966 | 0.4069 | 0.280* | 0.371 (7) |
C94A | 0.1884 (13) | 0.579 (4) | 0.3734 (16) | 0.187 (17) | 0.371 (7) |
H94A | 0.1937 | 0.5802 | 0.3437 | 0.224* | 0.371 (7) |
H94B | 0.1734 | 0.6336 | 0.3768 | 0.224* | 0.371 (7) |
C95A | 0.2261 (11) | 0.581 (3) | 0.4074 (15) | 0.157 (14) | 0.371 (7) |
H95A | 0.2447 | 0.6166 | 0.3954 | 0.189* | 0.371 (7) |
H95B | 0.2218 | 0.6124 | 0.4337 | 0.189* | 0.371 (7) |
C90E | 0.5833 (17) | 1.114 (3) | 0.4462 (12) | 0.182 (16) | 0.371 (7) |
H90I | 0.5674 | 1.0878 | 0.4652 | 0.218* | 0.371 (7) |
H90J | 0.6095 | 1.1223 | 0.4641 | 0.218* | 0.371 (7) |
C91E | 0.5842 (14) | 1.050 (3) | 0.4078 (13) | 0.168 (17) | 0.371 (7) |
H91I | 0.5977 | 0.9938 | 0.4186 | 0.202* | 0.371 (7) |
H91J | 0.5976 | 1.0787 | 0.3868 | 0.202* | 0.371 (7) |
C92E | 0.5421 (15) | 1.031 (2) | 0.3855 (15) | 0.176 (16) | 0.371 (7) |
H92I | 0.5404 | 0.9846 | 0.3623 | 0.211* | 0.371 (7) |
H92J | 0.5277 | 1.0098 | 0.4072 | 0.211* | 0.371 (7) |
C93E | 0.5270 (15) | 1.122 (3) | 0.3659 (12) | 0.149 (15) | 0.371 (7) |
H93I | 0.5011 | 1.1140 | 0.3471 | 0.179* | 0.371 (7) |
H93J | 0.5439 | 1.1452 | 0.3474 | 0.179* | 0.371 (7) |
C94E | 0.5253 (16) | 1.190 (4) | 0.4027 (17) | 0.217 (19) | 0.371 (7) |
H94I | 0.5095 | 1.1655 | 0.4223 | 0.261* | 0.371 (7) |
H94J | 0.5139 | 1.2470 | 0.3901 | 0.261* | 0.371 (7) |
C95E | 0.5669 (18) | 1.205 (3) | 0.4285 (18) | 0.209 (19) | 0.371 (7) |
H95I | 0.5824 | 1.2309 | 0.4090 | 0.250* | 0.371 (7) |
H95J | 0.5672 | 1.2472 | 0.4530 | 0.250* | 0.371 (7) |
U11 | U22 | U33 | U12 | U13 | U23 | |
Zn2 | 0.0772 (7) | 0.0499 (6) | 0.0831 (7) | −0.0060 (5) | −0.0139 (6) | 0.0081 (5) |
N101 | 0.104 (6) | 0.046 (3) | 0.080 (5) | 0.004 (4) | 0.024 (4) | −0.010 (3) |
C102 | 0.086 (6) | 0.051 (4) | 0.089 (6) | −0.012 (4) | 0.026 (5) | −0.009 (4) |
C103 | 0.084 (6) | 0.053 (4) | 0.076 (5) | −0.008 (4) | 0.017 (4) | −0.018 (4) |
C104 | 0.076 (5) | 0.047 (4) | 0.061 (4) | 0.001 (3) | 0.001 (4) | −0.008 (3) |
C105 | 0.081 (6) | 0.086 (6) | 0.072 (5) | −0.012 (5) | 0.015 (4) | −0.021 (5) |
C106 | 0.114 (9) | 0.084 (7) | 0.079 (6) | −0.008 (6) | 0.022 (6) | −0.023 (5) |
N111 | 0.075 (4) | 0.062 (4) | 0.069 (4) | −0.008 (3) | −0.005 (3) | −0.009 (3) |
C112 | 0.082 (5) | 0.057 (4) | 0.057 (4) | −0.003 (4) | −0.003 (4) | 0.000 (3) |
C113 | 0.087 (5) | 0.054 (4) | 0.049 (4) | −0.005 (4) | −0.007 (4) | −0.001 (3) |
C114 | 0.061 (4) | 0.048 (4) | 0.056 (4) | 0.005 (3) | −0.006 (3) | −0.013 (3) |
C115 | 0.107 (8) | 0.107 (9) | 0.076 (6) | −0.040 (7) | 0.018 (6) | −0.041 (6) |
C116 | 0.108 (8) | 0.111 (10) | 0.087 (7) | −0.045 (7) | −0.003 (6) | −0.041 (7) |
N121 | 0.095 (5) | 0.052 (3) | 0.045 (3) | 0.006 (3) | −0.003 (3) | −0.002 (3) |
C122 | 0.092 (6) | 0.057 (4) | 0.056 (4) | 0.010 (4) | −0.005 (4) | −0.010 (3) |
C123 | 0.079 (5) | 0.057 (4) | 0.054 (4) | 0.005 (4) | −0.009 (4) | −0.011 (3) |
C124 | 0.073 (4) | 0.045 (3) | 0.049 (3) | 0.000 (3) | −0.013 (3) | −0.003 (3) |
C125 | 0.093 (6) | 0.060 (5) | 0.071 (5) | −0.009 (4) | 0.013 (4) | −0.017 (4) |
C126 | 0.088 (6) | 0.054 (5) | 0.081 (6) | −0.013 (4) | 0.001 (5) | −0.012 (4) |
C131 | 0.067 (4) | 0.045 (3) | 0.049 (3) | 0.006 (3) | −0.004 (3) | −0.006 (3) |
N132 | 0.063 (3) | 0.048 (3) | 0.056 (3) | 0.005 (3) | −0.005 (3) | −0.009 (3) |
C133 | 0.067 (4) | 0.047 (3) | 0.048 (3) | 0.005 (3) | −0.008 (3) | −0.011 (3) |
N134 | 0.064 (3) | 0.043 (3) | 0.048 (3) | 0.004 (2) | −0.005 (2) | −0.011 (2) |
C135 | 0.069 (4) | 0.043 (3) | 0.049 (3) | 0.004 (3) | −0.004 (3) | −0.003 (3) |
N136 | 0.067 (4) | 0.044 (3) | 0.060 (3) | 0.000 (3) | −0.004 (3) | −0.005 (3) |
N141 | 0.069 (4) | 0.038 (3) | 0.072 (4) | −0.006 (3) | −0.008 (3) | 0.006 (3) |
C142 | 0.107 (7) | 0.041 (4) | 0.094 (7) | −0.018 (4) | −0.044 (6) | −0.002 (4) |
C143 | 0.106 (7) | 0.036 (4) | 0.096 (7) | −0.010 (4) | −0.025 (6) | −0.007 (4) |
C144 | 0.068 (4) | 0.036 (3) | 0.062 (4) | −0.008 (3) | 0.002 (3) | −0.001 (3) |
C145 | 0.068 (4) | 0.038 (3) | 0.066 (4) | −0.010 (3) | −0.002 (3) | −0.006 (3) |
C146 | 0.075 (5) | 0.039 (3) | 0.071 (5) | −0.008 (3) | −0.008 (4) | 0.000 (3) |
N151 | 0.119 (6) | 0.041 (3) | 0.049 (3) | −0.007 (3) | −0.015 (4) | 0.000 (3) |
C152 | 0.113 (8) | 0.047 (4) | 0.085 (6) | 0.011 (4) | −0.046 (6) | −0.013 (4) |
C153 | 0.108 (7) | 0.042 (4) | 0.075 (5) | 0.008 (4) | −0.027 (5) | −0.011 (4) |
C154 | 0.079 (5) | 0.038 (3) | 0.043 (3) | −0.004 (3) | −0.003 (3) | 0.000 (2) |
C155 | 0.087 (5) | 0.038 (3) | 0.059 (4) | −0.004 (3) | −0.010 (4) | 0.000 (3) |
C156 | 0.105 (6) | 0.034 (3) | 0.054 (4) | −0.005 (4) | −0.014 (4) | −0.001 (3) |
N161 | 0.094 (5) | 0.038 (3) | 0.081 (4) | −0.003 (3) | 0.025 (4) | −0.004 (3) |
C162 | 0.089 (6) | 0.043 (4) | 0.081 (5) | 0.002 (4) | 0.014 (4) | −0.005 (4) |
C163 | 0.089 (6) | 0.043 (4) | 0.069 (5) | −0.005 (4) | 0.010 (4) | −0.008 (3) |
C164 | 0.076 (5) | 0.033 (3) | 0.060 (4) | −0.004 (3) | 0.014 (3) | −0.002 (3) |
C165 | 0.081 (5) | 0.038 (3) | 0.073 (5) | −0.004 (3) | 0.004 (4) | −0.008 (3) |
C166 | 0.101 (7) | 0.041 (4) | 0.075 (5) | −0.020 (4) | 0.013 (5) | −0.006 (3) |
C171 | 0.072 (4) | 0.037 (3) | 0.053 (3) | −0.006 (3) | 0.004 (3) | −0.003 (3) |
N172 | 0.075 (4) | 0.030 (2) | 0.052 (3) | −0.009 (2) | −0.001 (3) | −0.001 (2) |
C173 | 0.078 (5) | 0.036 (3) | 0.044 (3) | −0.004 (3) | 0.001 (3) | 0.003 (2) |
N174 | 0.075 (4) | 0.032 (2) | 0.049 (3) | −0.006 (2) | 0.001 (3) | −0.003 (2) |
C175 | 0.073 (4) | 0.032 (3) | 0.056 (4) | −0.008 (3) | 0.009 (3) | −0.004 (3) |
N176 | 0.072 (4) | 0.032 (3) | 0.058 (3) | −0.010 (2) | 0.001 (3) | −0.002 (2) |
Zn1A | 0.103 (3) | 0.0337 (16) | 0.0669 (18) | −0.0012 (14) | 0.017 (2) | −0.0093 (11) |
Zn3A | 0.0728 (12) | 0.0393 (10) | 0.0370 (8) | 0.0092 (8) | −0.0043 (7) | −0.0001 (6) |
I11A | 0.1351 (15) | 0.0495 (9) | 0.1077 (17) | −0.0316 (8) | 0.0521 (18) | −0.0300 (9) |
I12A | 0.1648 (19) | 0.0538 (9) | 0.0716 (10) | 0.0068 (13) | −0.0008 (17) | 0.0108 (8) |
I21A | 0.1205 (15) | 0.0587 (10) | 0.0957 (15) | 0.0274 (8) | −0.0102 (12) | −0.0117 (7) |
I22A | 0.0857 (11) | 0.0917 (12) | 0.0748 (11) | 0.0091 (8) | 0.0101 (7) | 0.0263 (10) |
I31A | 0.1021 (9) | 0.0355 (4) | 0.0550 (5) | 0.0014 (5) | −0.0010 (5) | 0.0046 (3) |
I32A | 0.0844 (8) | 0.0853 (7) | 0.0629 (5) | 0.0308 (6) | 0.0090 (6) | 0.0042 (5) |
Zn1B | 0.178 (10) | 0.031 (2) | 0.116 (7) | −0.003 (4) | 0.103 (7) | −0.008 (4) |
Zn3B | 0.194 (11) | 0.029 (2) | 0.066 (4) | 0.002 (4) | −0.055 (5) | −0.006 (2) |
I11B | 0.163 (5) | 0.0476 (17) | 0.172 (7) | −0.035 (3) | 0.123 (5) | −0.041 (3) |
I12B | 0.185 (6) | 0.081 (3) | 0.087 (3) | 0.060 (3) | 0.067 (4) | 0.039 (2) |
I21B | 0.156 (5) | 0.060 (2) | 0.274 (9) | 0.045 (3) | −0.118 (5) | −0.047 (4) |
I22B | 0.129 (5) | 0.190 (7) | 0.174 (7) | −0.021 (4) | 0.000 (4) | 0.118 (6) |
I31B | 0.284 (12) | 0.064 (2) | 0.119 (4) | −0.072 (4) | −0.072 (6) | 0.006 (2) |
I32B | 0.223 (9) | 0.116 (4) | 0.129 (5) | 0.107 (5) | −0.092 (5) | −0.063 (4) |
Br2 | 0.68 (4) | 0.38 (2) | 0.276 (17) | −0.36 (3) | 0.30 (2) | −0.172 (16) |
C201 | 0.16 (3) | 0.13 (2) | 0.076 (16) | −0.07 (2) | 0.076 (17) | −0.023 (17) |
C202 | 0.16 (2) | 0.080 (16) | 0.12 (2) | −0.014 (18) | 0.100 (17) | −0.001 (16) |
C203 | 0.16 (2) | 0.069 (14) | 0.112 (19) | −0.022 (16) | 0.096 (16) | −0.003 (14) |
C204 | 0.13 (3) | 0.14 (3) | 0.12 (3) | 0.00 (2) | 0.01 (2) | 0.00 (2) |
C205 | 0.15 (3) | 0.10 (2) | 0.14 (3) | −0.04 (2) | 0.03 (2) | −0.03 (2) |
C206 | 0.12 (2) | 0.044 (13) | 0.11 (2) | −0.054 (14) | 0.008 (18) | −0.024 (14) |
C207 | 0.19 (3) | 0.067 (17) | 0.17 (3) | −0.046 (19) | 0.08 (2) | 0.009 (18) |
C208 | 0.15 (3) | 0.19 (3) | 0.10 (2) | −0.05 (2) | 0.07 (2) | −0.03 (2) |
C209 | 0.13 (2) | 0.17 (3) | 0.096 (19) | −0.03 (2) | 0.075 (17) | −0.01 (2) |
C210 | 0.118 (17) | 0.072 (14) | 0.091 (16) | −0.008 (13) | 0.076 (14) | −0.002 (13) |
C211 | 0.114 (18) | 0.083 (16) | 0.082 (15) | −0.007 (14) | 0.067 (14) | −0.006 (13) |
C212 | 0.13 (2) | 0.11 (2) | 0.10 (2) | 0.001 (19) | 0.060 (18) | 0.011 (18) |
C213 | 0.14 (3) | 0.13 (3) | 0.08 (2) | 0.02 (2) | 0.06 (2) | 0.024 (18) |
C214 | 0.13 (2) | 0.19 (3) | 0.10 (2) | −0.02 (3) | 0.05 (2) | 0.04 (3) |
Br3 | 0.152 (4) | 0.517 (16) | 0.322 (10) | 0.048 (6) | 0.024 (5) | 0.225 (11) |
C301 | 0.16 (2) | 0.21 (3) | 0.14 (2) | −0.03 (2) | 0.082 (17) | 0.05 (2) |
C302 | 0.17 (2) | 0.20 (2) | 0.135 (18) | −0.019 (19) | 0.080 (16) | 0.050 (18) |
C303 | 0.20 (2) | 0.17 (2) | 0.119 (15) | 0.000 (18) | 0.111 (15) | 0.025 (14) |
C304 | 0.25 (3) | 0.17 (2) | 0.118 (16) | 0.00 (2) | 0.099 (18) | −0.041 (17) |
C305 | 0.27 (3) | 0.127 (18) | 0.141 (18) | −0.04 (2) | 0.113 (19) | −0.044 (16) |
C306 | 0.120 (11) | 0.049 (6) | 0.042 (5) | 0.029 (7) | 0.036 (6) | 0.011 (4) |
C307 | 0.16 (2) | 0.23 (3) | 0.138 (18) | 0.04 (2) | 0.055 (16) | 0.085 (19) |
C308 | 0.137 (19) | 0.18 (3) | 0.131 (18) | −0.040 (19) | 0.059 (15) | 0.03 (2) |
C309 | 0.179 (19) | 0.133 (18) | 0.100 (15) | −0.023 (17) | 0.079 (14) | 0.003 (14) |
C310 | 0.187 (19) | 0.123 (16) | 0.112 (14) | −0.029 (15) | 0.098 (13) | −0.005 (12) |
C311 | 0.18 (2) | 0.135 (17) | 0.083 (11) | −0.017 (16) | 0.073 (13) | 0.000 (12) |
C312 | 0.069 (8) | 0.100 (10) | 0.061 (7) | 0.014 (7) | 0.036 (6) | 0.015 (6) |
C313 | 0.157 (18) | 0.139 (17) | 0.105 (14) | −0.022 (14) | 0.060 (13) | −0.005 (11) |
C314 | 0.160 (19) | 0.135 (18) | 0.110 (14) | −0.012 (16) | 0.070 (14) | 0.022 (14) |
Br6 | 0.44 (3) | 0.121 (10) | 0.66 (5) | 0.093 (13) | 0.45 (3) | 0.153 (17) |
C601 | 0.17 (3) | 0.12 (3) | 0.12 (3) | −0.07 (3) | 0.06 (3) | −0.03 (2) |
C602 | 0.18 (3) | 0.12 (3) | 0.10 (2) | −0.05 (2) | 0.04 (2) | −0.01 (2) |
C603 | 0.18 (3) | 0.09 (2) | 0.10 (2) | −0.02 (2) | 0.08 (2) | 0.01 (2) |
C604 | 0.18 (3) | 0.14 (3) | 0.09 (2) | −0.04 (2) | 0.08 (2) | 0.00 (2) |
C605 | 0.15 (3) | 0.11 (2) | 0.12 (3) | −0.10 (2) | 0.04 (2) | −0.02 (2) |
C606 | 0.078 (15) | 0.074 (15) | 0.018 (8) | −0.068 (13) | 0.010 (9) | −0.004 (9) |
C607 | 0.15 (3) | 0.12 (2) | 0.066 (17) | −0.07 (2) | 0.006 (19) | −0.010 (17) |
C608 | 0.18 (3) | 0.13 (3) | 0.10 (3) | −0.02 (3) | 0.06 (3) | −0.01 (3) |
C609 | 0.16 (3) | 0.10 (2) | 0.09 (2) | −0.01 (2) | 0.07 (2) | 0.02 (2) |
C610 | 0.16 (3) | 0.10 (2) | 0.10 (2) | −0.03 (2) | 0.07 (2) | 0.01 (2) |
C611 | 0.14 (3) | 0.09 (2) | 0.10 (3) | −0.01 (2) | 0.06 (2) | 0.01 (2) |
C612 | 0.13 (3) | 0.08 (2) | 0.07 (2) | −0.02 (2) | 0.051 (19) | 0.019 (17) |
C613 | 0.12 (3) | 0.11 (2) | 0.07 (2) | 0.00 (2) | 0.04 (2) | −0.005 (19) |
C614 | 0.13 (2) | 0.091 (19) | 0.081 (16) | −0.001 (15) | 0.054 (15) | −0.010 (14) |
Br4 | 0.121 (5) | 0.109 (5) | 0.123 (5) | 0.025 (4) | 0.053 (5) | 0.009 (4) |
C401 | 0.09 (2) | 0.11 (3) | 0.09 (2) | −0.03 (2) | 0.06 (2) | −0.03 (2) |
C402 | 0.10 (2) | 0.10 (2) | 0.08 (2) | −0.01 (2) | 0.068 (19) | −0.006 (17) |
C403 | 0.081 (18) | 0.11 (2) | 0.058 (16) | −0.003 (18) | 0.030 (14) | −0.004 (17) |
C404 | 0.09 (2) | 0.12 (3) | 0.09 (2) | −0.01 (2) | 0.03 (2) | −0.03 (2) |
C405 | 0.07 (2) | 0.10 (3) | 0.10 (2) | −0.02 (2) | 0.061 (18) | −0.02 (2) |
C406 | 0.12 (3) | 0.12 (3) | 0.12 (3) | −0.05 (3) | 0.05 (3) | −0.01 (3) |
C407 | 0.11 (3) | 0.11 (3) | 0.09 (2) | −0.01 (2) | 0.08 (2) | −0.01 (2) |
C408 | 0.09 (2) | 0.13 (3) | 0.09 (2) | −0.02 (2) | 0.03 (2) | −0.02 (2) |
C409 | 0.069 (17) | 0.12 (2) | 0.045 (14) | −0.006 (17) | −0.007 (13) | −0.027 (16) |
C410 | 0.052 (15) | 0.12 (2) | 0.075 (17) | −0.010 (17) | 0.015 (14) | −0.006 (18) |
C411 | 0.055 (17) | 0.15 (3) | 0.069 (19) | 0.01 (2) | 0.015 (15) | 0.01 (2) |
C412 | 0.10 (3) | 0.16 (3) | 0.08 (2) | 0.04 (3) | −0.01 (2) | 0.02 (3) |
C413 | 0.07 (2) | 0.15 (3) | 0.056 (17) | 0.01 (2) | −0.011 (16) | 0.00 (2) |
C414 | 0.051 (16) | 0.13 (3) | 0.055 (15) | −0.003 (17) | 0.010 (13) | −0.010 (18) |
C90B | 0.24 (3) | 0.20 (3) | 0.24 (3) | 0.02 (3) | 0.10 (3) | −0.03 (3) |
C91B | 0.24 (3) | 0.21 (3) | 0.26 (4) | −0.05 (3) | 0.11 (3) | −0.03 (3) |
C92B | 0.22 (3) | 0.23 (3) | 0.28 (4) | −0.04 (3) | 0.10 (3) | −0.03 (3) |
C93B | 0.22 (3) | 0.24 (3) | 0.22 (3) | −0.02 (3) | 0.10 (3) | −0.06 (3) |
C94B | 0.23 (3) | 0.22 (3) | 0.24 (3) | 0.01 (3) | 0.11 (3) | −0.03 (3) |
C95B | 0.26 (3) | 0.17 (3) | 0.21 (3) | 0.01 (3) | 0.07 (3) | 0.02 (3) |
Br5 | 0.161 (5) | 0.328 (13) | 0.130 (5) | 0.060 (6) | 0.023 (4) | 0.103 (6) |
C501 | 0.12 (2) | 0.19 (3) | 0.10 (2) | −0.02 (3) | −0.03 (2) | 0.02 (2) |
C502 | 0.12 (2) | 0.21 (3) | 0.13 (2) | −0.02 (2) | −0.06 (2) | 0.01 (3) |
C503 | 0.12 (2) | 0.17 (2) | 0.11 (2) | 0.01 (2) | −0.026 (17) | −0.02 (2) |
C504 | 0.13 (2) | 0.16 (3) | 0.10 (2) | 0.02 (2) | −0.044 (19) | 0.03 (2) |
C505 | 0.127 (16) | 0.071 (12) | 0.083 (14) | 0.061 (12) | −0.048 (12) | 0.008 (10) |
C506 | 0.17 (3) | 0.21 (3) | 0.15 (3) | 0.00 (3) | −0.02 (3) | 0.01 (3) |
C507 | 0.12 (2) | 0.22 (3) | 0.15 (3) | −0.03 (3) | −0.03 (2) | 0.04 (3) |
C508 | 0.11 (2) | 0.18 (3) | 0.078 (16) | 0.03 (2) | −0.024 (15) | 0.030 (19) |
C509 | 0.124 (19) | 0.18 (2) | 0.080 (17) | −0.01 (2) | −0.034 (16) | −0.006 (19) |
C510 | 0.132 (19) | 0.182 (19) | 0.113 (18) | 0.006 (15) | 0.011 (14) | −0.003 (16) |
C511 | 0.14 (3) | 0.22 (4) | 0.10 (2) | 0.00 (3) | 0.01 (2) | −0.01 (3) |
C512 | 0.17 (3) | 0.26 (4) | 0.11 (2) | −0.02 (3) | 0.01 (3) | −0.02 (3) |
C513 | 0.17 (3) | 0.26 (4) | 0.09 (2) | 0.04 (3) | 0.01 (3) | −0.03 (3) |
C514 | 0.14 (3) | 0.21 (3) | 0.09 (2) | 0.05 (3) | −0.04 (2) | −0.02 (2) |
C90C | 0.10 (3) | 0.06 (3) | 0.04 (2) | −0.04 (2) | −0.03 (2) | 0.028 (19) |
C91C | 0.10 (3) | 0.06 (2) | 0.05 (2) | −0.05 (2) | −0.03 (2) | 0.035 (19) |
C92C | 0.10 (3) | 0.07 (2) | 0.07 (2) | −0.05 (2) | −0.02 (2) | 0.03 (2) |
C93C | 0.11 (3) | 0.07 (3) | 0.07 (2) | −0.05 (2) | −0.02 (2) | 0.02 (2) |
C94C | 0.11 (3) | 0.08 (3) | 0.07 (2) | −0.04 (2) | −0.02 (2) | 0.02 (2) |
C95C | 0.11 (3) | 0.07 (3) | 0.06 (2) | −0.04 (2) | −0.02 (2) | 0.03 (2) |
C90A | 0.028 (8) | 0.22 (3) | 0.039 (9) | −0.032 (13) | 0.011 (7) | −0.011 (13) |
C91A | 0.18 (3) | 0.26 (4) | 0.14 (3) | −0.03 (3) | 0.03 (3) | 0.00 (3) |
C92A | 0.22 (4) | 0.29 (4) | 0.17 (3) | 0.00 (3) | 0.04 (3) | 0.04 (3) |
C93A | 0.25 (4) | 0.30 (4) | 0.16 (3) | −0.01 (3) | 0.05 (3) | 0.05 (3) |
C94A | 0.19 (3) | 0.30 (4) | 0.10 (2) | −0.02 (3) | 0.08 (2) | 0.02 (3) |
C95A | 0.10 (2) | 0.29 (4) | 0.09 (2) | −0.04 (2) | 0.040 (18) | −0.01 (3) |
C90E | 0.32 (4) | 0.11 (2) | 0.09 (2) | 0.06 (3) | 0.00 (3) | 0.00 (2) |
C91E | 0.31 (4) | 0.11 (2) | 0.09 (2) | 0.09 (3) | 0.05 (3) | 0.049 (19) |
C92E | 0.29 (4) | 0.15 (3) | 0.12 (2) | 0.07 (3) | 0.10 (3) | 0.01 (2) |
C93E | 0.25 (4) | 0.10 (2) | 0.11 (2) | 0.07 (2) | 0.06 (2) | −0.037 (18) |
C94E | 0.30 (4) | 0.18 (3) | 0.16 (3) | 0.04 (3) | 0.02 (3) | −0.04 (3) |
C95E | 0.29 (4) | 0.18 (3) | 0.14 (3) | 0.06 (3) | 0.00 (3) | −0.04 (3) |
Zn2—N141 | 2.069 (6) | C313—C314 | 1.3900 |
Zn2—N111 | 2.069 (8) | C313—H313 | 0.9500 |
Zn2—I21B | 2.347 (11) | C314—H314 | 0.9500 |
Zn2—I22A | 2.511 (3) | Br6—C601 | 2.078 (18) |
Zn2—I21A | 2.593 (3) | C601—C602 | 1.366 (17) |
Zn2—I22B | 2.664 (13) | C601—C608 | 1.389 (19) |
N101—C106 | 1.331 (16) | C602—C603 | 1.3900 |
N101—C102 | 1.340 (13) | C602—C607 | 1.3900 |
N101—Zn1B | 2.010 (16) | C603—C610 | 1.389 (16) |
N101—Zn1A | 2.138 (12) | C603—C604 | 1.3900 |
C102—C103 | 1.392 (14) | C604—C605 | 1.3900 |
C102—H102 | 0.9500 | C604—H604 | 0.9500 |
C103—C104 | 1.376 (13) | C605—C606 | 1.3900 |
C103—H103 | 0.9500 | C605—H605 | 0.9500 |
C104—C105 | 1.396 (12) | C606—C607 | 1.3900 |
C104—C131 | 1.489 (13) | C606—H606 | 0.9500 |
C105—C106 | 1.373 (16) | C607—H607 | 0.9500 |
C105—H105 | 0.9500 | C608—C609 | 1.378 (19) |
C106—H106 | 0.9500 | C608—H608 | 0.9500 |
N111—C112 | 1.317 (11) | C609—C610 | 1.3900 |
N111—C116 | 1.378 (16) | C609—C614 | 1.3900 |
C112—C113 | 1.368 (13) | C610—C611 | 1.3900 |
C112—H112 | 0.9500 | C611—C612 | 1.3900 |
C113—C114 | 1.366 (13) | C611—H611 | 0.9500 |
C113—H113 | 0.9500 | C612—C613 | 1.3900 |
C114—C115 | 1.408 (12) | C612—H612 | 0.9500 |
C114—C133 | 1.471 (12) | C613—C614 | 1.3900 |
C115—C116 | 1.381 (17) | C613—H613 | 0.9500 |
C115—H115 | 0.9500 | C614—H614 | 0.9500 |
C116—H116 | 0.9500 | Br4—C401 | 2.041 (18) |
N121—C126 | 1.301 (14) | C401—C402 | 1.362 (17) |
N121—C122 | 1.327 (13) | C401—C408 | 1.364 (19) |
N121—Zn3A | 2.079 (7) | C402—C403 | 1.3900 |
N121—Zn3B | 2.093 (10) | C402—C407 | 1.3900 |
C122—C123 | 1.383 (11) | C403—C404 | 1.3900 |
C122—H122 | 0.9500 | C403—C410 | 1.412 (16) |
C123—C124 | 1.391 (14) | C404—C405 | 1.3900 |
C123—H123 | 0.9500 | C404—H404 | 0.9500 |
C124—C125 | 1.361 (13) | C405—C406 | 1.3900 |
C124—C135 | 1.492 (10) | C405—H405 | 0.9500 |
C125—C126 | 1.420 (13) | C406—C407 | 1.3900 |
C125—H125 | 0.9500 | C406—H406 | 0.9500 |
C126—H126 | 0.9500 | C407—H407 | 0.9500 |
C131—N132 | 1.327 (11) | C408—C409 | 1.388 (18) |
C131—N136 | 1.334 (10) | C408—H408 | 0.9500 |
N132—C133 | 1.330 (11) | C409—C410 | 1.3900 |
C133—N134 | 1.352 (9) | C409—C414 | 1.3900 |
N134—C135 | 1.324 (11) | C410—C411 | 1.3900 |
C135—N136 | 1.336 (11) | C411—C412 | 1.3900 |
N141—C142 | 1.302 (12) | C411—H411 | 0.9500 |
N141—C146 | 1.349 (10) | C412—C413 | 1.3900 |
C142—C143 | 1.381 (13) | C412—H412 | 0.9500 |
C142—H142 | 0.9500 | C413—C414 | 1.3900 |
C143—C144 | 1.382 (11) | C413—H413 | 0.9500 |
C143—H143 | 0.9500 | C414—H414 | 0.9500 |
C144—C145 | 1.375 (10) | C90B—C91B | 1.525 (19) |
C144—C171 | 1.478 (11) | C90B—C95B | 1.537 (19) |
C145—C146 | 1.389 (11) | C90B—H90C | 0.9900 |
C145—H145 | 0.9500 | C90B—H90D | 0.9900 |
C146—H146 | 0.9500 | C91B—C92B | 1.535 (19) |
N151—C152 | 1.311 (12) | C91B—H91C | 0.9900 |
N151—C156 | 1.328 (12) | C91B—H91D | 0.9900 |
N151—Zn3Bi | 2.060 (10) | C92B—C93B | 1.52 (2) |
N151—Zn3Ai | 2.089 (7) | C92B—H92C | 0.9900 |
C152—C153 | 1.377 (12) | C92B—H92D | 0.9900 |
C152—H152 | 0.9500 | C93B—C94B | 1.539 (19) |
C153—C154 | 1.379 (12) | C93B—H93C | 0.9900 |
C153—H153 | 0.9500 | C93B—H93D | 0.9900 |
C154—C155 | 1.378 (11) | C94B—C95B | 1.52 (2) |
C154—C173 | 1.485 (9) | C94B—H94C | 0.9900 |
C155—C156 | 1.386 (11) | C94B—H94D | 0.9900 |
C155—H155 | 0.9500 | C95B—H95C | 0.9900 |
C156—H156 | 0.9500 | C95B—H95D | 0.9900 |
N161—C162 | 1.324 (12) | Br5—C501 | 1.9945 |
N161—C166 | 1.342 (13) | C501—C508 | 1.394 (19) |
N161—Zn1Aii | 2.059 (10) | C501—C502 | 1.395 (17) |
N161—Zn1Bii | 2.117 (14) | C502—C503 | 1.3900 |
C162—C163 | 1.371 (12) | C502—C507 | 1.3900 |
C162—H162 | 0.9500 | C503—C510 | 1.354 (16) |
C163—C164 | 1.375 (13) | C503—C504 | 1.3900 |
C163—H163 | 0.9500 | C504—C505 | 1.3900 |
C164—C165 | 1.372 (11) | C504—H504 | 0.9500 |
C164—C175 | 1.489 (9) | C505—C506 | 1.3900 |
C165—C166 | 1.392 (12) | C505—H505 | 0.9500 |
C165—H165 | 0.9500 | C506—C507 | 1.3900 |
C166—H166 | 0.9500 | C506—H506 | 0.9500 |
C171—N176 | 1.331 (9) | C507—H507 | 0.9500 |
C171—N172 | 1.338 (9) | C508—C509 | 1.380 (18) |
N172—C173 | 1.334 (10) | C508—H508 | 0.9500 |
C173—N174 | 1.323 (9) | C509—C510 | 1.3900 |
N174—C175 | 1.331 (9) | C509—C514 | 1.3900 |
C175—N176 | 1.339 (10) | C510—C511 | 1.3900 |
Zn1A—N161iii | 2.059 (10) | C511—C512 | 1.3900 |
Zn1A—I11A | 2.530 (8) | C511—H511 | 0.9500 |
Zn1A—I12A | 2.587 (7) | C512—C513 | 1.3900 |
Zn3A—N151iv | 2.089 (7) | C512—H512 | 0.9500 |
Zn3A—I32A | 2.521 (3) | C513—C514 | 1.3900 |
Zn3A—I31A | 2.531 (3) | C513—H513 | 0.9500 |
Zn1B—N161iii | 2.117 (14) | C514—H514 | 0.9500 |
Zn1B—I12B | 2.521 (14) | C90C—C91C | 1.51 (2) |
Zn1B—I11B | 2.525 (14) | C90C—C95C | 1.52 (2) |
Zn3B—N151iv | 2.060 (10) | C90C—H90E | 0.9900 |
Zn3B—I31B | 2.497 (12) | C90C—H90F | 0.9900 |
Zn3B—I32B | 2.519 (15) | C91C—C92C | 1.53 (2) |
Br2—C201 | 2.044 (17) | C91C—H91E | 0.9900 |
C201—C208 | 1.378 (19) | C91C—H91F | 0.9900 |
C201—C202 | 1.391 (17) | C92C—C93C | 1.53 (2) |
C202—C203 | 1.3900 | C92C—H92E | 0.9900 |
C202—C207 | 1.3900 | C92C—H92F | 0.9900 |
C203—C210 | 1.375 (15) | C93C—C94C | 1.54 (2) |
C203—C204 | 1.3900 | C93C—H93E | 0.9900 |
C204—C205 | 1.3900 | C93C—H93F | 0.9900 |
C204—H204 | 0.9500 | C94C—C95C | 1.53 (2) |
C205—C206 | 1.3900 | C94C—H94E | 0.9900 |
C205—H205 | 0.9500 | C94C—H94F | 0.9900 |
C206—C207 | 1.3900 | C95C—H95E | 0.9900 |
C206—H206 | 0.9500 | C95C—H95F | 0.9900 |
C207—H207 | 0.9500 | C90A—C91A | 1.497 (19) |
C208—C209 | 1.415 (18) | C90A—C95A | 1.516 (19) |
C208—H208 | 0.9500 | C90A—H90A | 0.9900 |
C209—C210 | 1.3900 | C90A—H90B | 0.9900 |
C209—C214 | 1.3900 | C91A—C92A | 1.54 (2) |
C210—C211 | 1.3900 | C91A—H91A | 0.9900 |
C211—C212 | 1.3900 | C91A—H91B | 0.9900 |
C211—H211 | 0.9500 | C92A—C93A | 1.55 (2) |
C212—C213 | 1.3900 | C92A—H92A | 0.9900 |
C212—H212 | 0.9500 | C92A—H92B | 0.9900 |
C213—C214 | 1.3900 | C93A—C94A | 1.54 (2) |
C213—H213 | 0.9500 | C93A—H93A | 0.9900 |
C214—H214 | 0.9500 | C93A—H93B | 0.9900 |
Br3—C301 | 2.048 (17) | C94A—C95A | 1.523 (19) |
C301—C308 | 1.344 (18) | C94A—H94A | 0.9900 |
C301—C302 | 1.383 (17) | C94A—H94B | 0.9900 |
C302—C303 | 1.3900 | C95A—H95A | 0.9900 |
C302—C307 | 1.3900 | C95A—H95B | 0.9900 |
C303—C304 | 1.3900 | C90E—C95E | 1.53 (2) |
C303—C310 | 1.552 (12) | C90E—C91E | 1.54 (2) |
C304—C305 | 1.3900 | C90E—H90I | 0.9900 |
C304—H304 | 0.9500 | C90E—H90J | 0.9900 |
C305—C306 | 1.3900 | C91E—C92E | 1.55 (2) |
C305—H305 | 0.9500 | C91E—H91I | 0.9900 |
C306—C307 | 1.3900 | C91E—H91J | 0.9900 |
C306—H306 | 0.9500 | C92E—C93E | 1.54 (2) |
C307—H307 | 0.9500 | C92E—H92I | 0.9900 |
C308—C309 | 1.368 (17) | C92E—H92J | 0.9900 |
C308—H308 | 0.9500 | C93E—C94E | 1.54 (2) |
C309—C310 | 1.3900 | C93E—H93I | 0.9900 |
C309—C314 | 1.3900 | C93E—H93J | 0.9900 |
C310—C311 | 1.3900 | C94E—C95E | 1.55 (2) |
C311—C312 | 1.3900 | C94E—H94I | 0.9900 |
C311—H311 | 0.9500 | C94E—H94J | 0.9900 |
C312—C313 | 1.3900 | C95E—H95I | 0.9900 |
C312—H312 | 0.9500 | C95E—H95J | 0.9900 |
N141—Zn2—N111 | 100.0 (3) | C610—C603—C604 | 124.4 (19) |
N141—Zn2—I21B | 107.9 (3) | C610—C603—C602 | 115.6 (19) |
N111—Zn2—I21B | 112.3 (4) | C604—C603—C602 | 120.0 |
N141—Zn2—I22A | 107.8 (3) | C603—C604—C605 | 120.0 |
N111—Zn2—I22A | 108.6 (3) | C603—C604—H604 | 120.0 |
N141—Zn2—I21A | 108.3 (2) | C605—C604—H604 | 120.0 |
N111—Zn2—I21A | 105.6 (3) | C604—C605—C606 | 120.0 |
I22A—Zn2—I21A | 123.86 (11) | C604—C605—H605 | 120.0 |
N141—Zn2—I22B | 103.9 (3) | C606—C605—H605 | 120.0 |
N111—Zn2—I22B | 105.9 (3) | C607—C606—C605 | 120.0 |
I21B—Zn2—I22B | 123.9 (3) | C607—C606—H606 | 120.0 |
C106—N101—C102 | 118.7 (9) | C605—C606—H606 | 120.0 |
C106—N101—Zn1B | 124.6 (9) | C606—C607—C602 | 120.0 |
C102—N101—Zn1B | 116.7 (9) | C606—C607—H607 | 120.0 |
C106—N101—Zn1A | 117.6 (7) | C602—C607—H607 | 120.0 |
C102—N101—Zn1A | 123.5 (7) | C609—C608—C601 | 115 (2) |
N101—C102—C103 | 121.2 (9) | C609—C608—H608 | 122.7 |
N101—C102—H102 | 119.4 | C601—C608—H608 | 122.7 |
C103—C102—H102 | 119.4 | C608—C609—C610 | 121 (2) |
C104—C103—C102 | 119.5 (8) | C608—C609—C614 | 119 (2) |
C104—C103—H103 | 120.3 | C610—C609—C614 | 120.0 |
C102—C103—H103 | 120.2 | C603—C610—C611 | 117 (2) |
C103—C104—C105 | 119.1 (9) | C603—C610—C609 | 123 (2) |
C103—C104—C131 | 120.8 (7) | C611—C610—C609 | 120.0 |
C105—C104—C131 | 120.0 (8) | C610—C611—C612 | 120.0 |
C106—C105—C104 | 117.6 (10) | C610—C611—H611 | 120.0 |
C106—C105—H105 | 121.2 | C612—C611—H611 | 120.0 |
C104—C105—H105 | 121.2 | C613—C612—C611 | 120.0 |
N101—C106—C105 | 123.9 (10) | C613—C612—H612 | 120.0 |
N101—C106—H106 | 118.1 | C611—C612—H612 | 120.0 |
C105—C106—H106 | 118.1 | C612—C613—C614 | 120.0 |
C112—N111—C116 | 118.5 (8) | C612—C613—H613 | 120.0 |
C112—N111—Zn2 | 123.4 (7) | C614—C613—H613 | 120.0 |
C116—N111—Zn2 | 118.0 (6) | C613—C614—C609 | 120.0 |
N111—C112—C113 | 122.9 (9) | C613—C614—H614 | 120.0 |
N111—C112—H112 | 118.5 | C609—C614—H614 | 120.0 |
C113—C112—H112 | 118.5 | C402—C401—C408 | 127 (2) |
C114—C113—C112 | 119.5 (7) | C402—C401—Br4 | 117.6 (17) |
C114—C113—H113 | 120.3 | C408—C401—Br4 | 113.3 (17) |
C112—C113—H113 | 120.3 | C401—C402—C403 | 115.7 (16) |
C113—C114—C115 | 119.6 (9) | C401—C402—C407 | 123.5 (16) |
C113—C114—C133 | 122.9 (7) | C403—C402—C407 | 120.0 |
C115—C114—C133 | 117.3 (9) | C404—C403—C402 | 120.0 |
C116—C115—C114 | 117.5 (11) | C404—C403—C410 | 120.1 (17) |
C116—C115—H115 | 121.2 | C402—C403—C410 | 119.7 (17) |
C114—C115—H115 | 121.2 | C403—C404—C405 | 120.0 |
N111—C116—C115 | 121.7 (9) | C403—C404—H404 | 120.0 |
N111—C116—H116 | 119.1 | C405—C404—H404 | 120.0 |
C115—C116—H116 | 119.1 | C406—C405—C404 | 120.0 |
C126—N121—C122 | 118.8 (8) | C406—C405—H405 | 120.0 |
C126—N121—Zn3A | 119.9 (6) | C404—C405—H405 | 120.0 |
C122—N121—Zn3A | 121.1 (7) | C407—C406—C405 | 120.0 |
C126—N121—Zn3B | 102.2 (8) | C407—C406—H406 | 120.0 |
C122—N121—Zn3B | 138.9 (9) | C405—C406—H406 | 120.0 |
N121—C122—C123 | 122.3 (10) | C406—C407—C402 | 120.0 |
N121—C122—H122 | 118.9 | C406—C407—H407 | 120.0 |
C123—C122—H122 | 118.9 | C402—C407—H407 | 120.0 |
C122—C123—C124 | 119.1 (9) | C401—C408—C409 | 115.0 (19) |
C122—C123—H123 | 120.4 | C401—C408—H408 | 122.5 |
C124—C123—H123 | 120.4 | C409—C408—H408 | 122.5 |
C125—C124—C123 | 118.7 (8) | C408—C409—C410 | 121.8 (17) |
C125—C124—C135 | 120.6 (9) | C408—C409—C414 | 118.2 (17) |
C123—C124—C135 | 120.7 (8) | C410—C409—C414 | 120.0 |
C124—C125—C126 | 117.8 (10) | C409—C410—C411 | 120.0 |
C124—C125—H125 | 121.1 | C409—C410—C403 | 119.0 (17) |
C126—C125—H125 | 121.1 | C411—C410—C403 | 120.8 (18) |
N121—C126—C125 | 123.2 (9) | C412—C411—C410 | 120.0 |
N121—C126—H126 | 118.4 | C412—C411—H411 | 120.0 |
C125—C126—H126 | 118.4 | C410—C411—H411 | 120.0 |
N132—C131—N136 | 124.9 (8) | C413—C412—C411 | 120.0 |
N132—C131—C104 | 116.1 (7) | C413—C412—H412 | 120.0 |
N136—C131—C104 | 119.0 (7) | C411—C412—H412 | 120.0 |
C131—N132—C133 | 114.5 (6) | C412—C413—C414 | 120.0 |
N132—C133—N134 | 125.7 (8) | C412—C413—H413 | 120.0 |
N132—C133—C114 | 118.2 (6) | C414—C413—H413 | 120.0 |
N134—C133—C114 | 116.1 (7) | C413—C414—C409 | 120.0 |
C135—N134—C133 | 114.3 (7) | C413—C414—H414 | 120.0 |
N134—C135—N136 | 124.7 (7) | C409—C414—H414 | 120.0 |
N134—C135—C124 | 116.9 (8) | C91B—C90B—C95B | 109 (2) |
N136—C135—C124 | 118.4 (7) | C91B—C90B—H90C | 109.8 |
C131—N136—C135 | 115.8 (7) | C95B—C90B—H90C | 109.8 |
C142—N141—C146 | 118.7 (7) | C91B—C90B—H90D | 109.8 |
C142—N141—Zn2 | 120.8 (6) | C95B—C90B—H90D | 109.8 |
C146—N141—Zn2 | 120.4 (5) | H90C—C90B—H90D | 108.3 |
N141—C142—C143 | 123.3 (8) | C90B—C91B—C92B | 116 (2) |
N141—C142—H142 | 118.4 | C90B—C91B—H91C | 108.4 |
C143—C142—H142 | 118.4 | C92B—C91B—H91C | 108.4 |
C142—C143—C144 | 118.9 (8) | C90B—C91B—H91D | 108.4 |
C142—C143—H143 | 120.5 | C92B—C91B—H91D | 108.4 |
C144—C143—H143 | 120.5 | H91C—C91B—H91D | 107.4 |
C145—C144—C143 | 118.2 (8) | C93B—C92B—C91B | 108 (3) |
C145—C144—C171 | 120.5 (7) | C93B—C92B—H92C | 110.1 |
C143—C144—C171 | 121.3 (7) | C91B—C92B—H92C | 110.1 |
C144—C145—C146 | 119.3 (7) | C93B—C92B—H92D | 110.1 |
C144—C145—H145 | 120.4 | C91B—C92B—H92D | 110.1 |
C146—C145—H145 | 120.4 | H92C—C92B—H92D | 108.5 |
N141—C146—C145 | 121.4 (7) | C92B—C93B—C94B | 111 (2) |
N141—C146—H146 | 119.3 | C92B—C93B—H93C | 109.5 |
C145—C146—H146 | 119.3 | C94B—C93B—H93C | 109.5 |
C152—N151—C156 | 117.5 (7) | C92B—C93B—H93D | 109.5 |
C152—N151—Zn3Bi | 127.1 (7) | C94B—C93B—H93D | 109.5 |
C156—N151—Zn3Bi | 113.9 (7) | H93C—C93B—H93D | 108.1 |
C152—N151—Zn3Ai | 117.3 (6) | C95B—C94B—C93B | 114 (2) |
C156—N151—Zn3Ai | 125.1 (5) | C95B—C94B—H94C | 108.7 |
N151—C152—C153 | 124.1 (9) | C93B—C94B—H94C | 108.7 |
N151—C152—H152 | 117.9 | C95B—C94B—H94D | 108.7 |
C153—C152—H152 | 117.9 | C93B—C94B—H94D | 108.7 |
C152—C153—C154 | 118.7 (8) | H94C—C94B—H94D | 107.6 |
C152—C153—H153 | 120.6 | C94B—C95B—C90B | 110 (3) |
C154—C153—H153 | 120.6 | C94B—C95B—H95C | 109.7 |
C155—C154—C153 | 117.6 (7) | C90B—C95B—H95C | 109.7 |
C155—C154—C173 | 122.4 (7) | C94B—C95B—H95D | 109.7 |
C153—C154—C173 | 120.0 (7) | C90B—C95B—H95D | 109.7 |
C154—C155—C156 | 119.3 (8) | H95C—C95B—H95D | 108.2 |
C154—C155—H155 | 120.4 | C508—C501—C502 | 120.5 (18) |
C156—C155—H155 | 120.4 | C508—C501—Br5 | 109.7 (18) |
N151—C156—C155 | 122.7 (7) | C502—C501—Br5 | 129 (2) |
N151—C156—H156 | 118.7 | C503—C502—C507 | 120.0 |
C155—C156—H156 | 118.7 | C503—C502—C501 | 118.0 (19) |
C162—N161—C166 | 117.9 (7) | C507—C502—C501 | 121.2 (19) |
C162—N161—Zn1Aii | 117.9 (7) | C510—C503—C502 | 120.7 (19) |
C166—N161—Zn1Aii | 124.1 (6) | C510—C503—C504 | 119.2 (19) |
C162—N161—Zn1Bii | 124.6 (8) | C502—C503—C504 | 120.0 |
C166—N161—Zn1Bii | 117.5 (8) | C505—C504—C503 | 120.0 |
N161—C162—C163 | 122.6 (9) | C505—C504—H504 | 120.0 |
N161—C162—H162 | 118.7 | C503—C504—H504 | 120.0 |
C163—C162—H162 | 118.7 | C506—C505—C504 | 120.0 |
C162—C163—C164 | 120.1 (8) | C506—C505—H505 | 120.0 |
C162—C163—H163 | 120.0 | C504—C505—H505 | 120.0 |
C164—C163—H163 | 120.0 | C505—C506—C507 | 120.0 |
C165—C164—C163 | 117.9 (7) | C505—C506—H506 | 120.0 |
C165—C164—C175 | 122.2 (8) | C507—C506—H506 | 120.0 |
C163—C164—C175 | 119.8 (7) | C506—C507—C502 | 120.0 |
C164—C165—C166 | 119.0 (8) | C506—C507—H507 | 120.0 |
C164—C165—H165 | 120.5 | C502—C507—H507 | 120.0 |
C166—C165—H165 | 120.5 | C509—C508—C501 | 119.5 (19) |
N161—C166—C165 | 122.4 (8) | C509—C508—H508 | 120.3 |
N161—C166—H166 | 118.8 | C501—C508—H508 | 120.3 |
C165—C166—H166 | 118.8 | C508—C509—C510 | 119.1 (18) |
N176—C171—N172 | 125.6 (7) | C508—C509—C514 | 120.9 (18) |
N176—C171—C144 | 118.6 (6) | C510—C509—C514 | 120.0 |
N172—C171—C144 | 115.7 (6) | C503—C510—C509 | 121.3 (19) |
C173—N172—C171 | 114.5 (6) | C503—C510—C511 | 118.7 (19) |
N174—C173—N172 | 125.1 (6) | C509—C510—C511 | 120.0 |
N174—C173—C154 | 116.7 (7) | C510—C511—C512 | 120.0 |
N172—C173—C154 | 118.3 (6) | C510—C511—H511 | 120.0 |
C173—N174—C175 | 115.4 (6) | C512—C511—H511 | 120.0 |
N174—C175—N176 | 125.1 (6) | C511—C512—C513 | 120.0 |
N174—C175—C164 | 116.3 (7) | C511—C512—H512 | 120.0 |
N176—C175—C164 | 118.6 (6) | C513—C512—H512 | 120.0 |
C171—N176—C175 | 114.1 (6) | C514—C513—C512 | 120.0 |
N161iii—Zn1A—N101 | 103.1 (4) | C514—C513—H513 | 120.0 |
N161iii—Zn1A—I11A | 109.1 (4) | C512—C513—H513 | 120.0 |
N101—Zn1A—I11A | 107.0 (4) | C513—C514—C509 | 120.0 |
N161iii—Zn1A—I12A | 107.9 (3) | C513—C514—H514 | 120.0 |
N101—Zn1A—I12A | 106.3 (4) | C509—C514—H514 | 120.0 |
I11A—Zn1A—I12A | 121.8 (3) | C91C—C90C—C95C | 116 (3) |
N121—Zn3A—N151iv | 96.7 (3) | C91C—C90C—H90E | 108.3 |
N121—Zn3A—I32A | 112.0 (3) | C95C—C90C—H90E | 108.3 |
N151iv—Zn3A—I32A | 108.8 (3) | C91C—C90C—H90F | 108.3 |
N121—Zn3A—I31A | 105.3 (2) | C95C—C90C—H90F | 108.3 |
N151iv—Zn3A—I31A | 106.6 (3) | H90E—C90C—H90F | 107.4 |
I32A—Zn3A—I31A | 123.89 (13) | C90C—C91C—C92C | 115 (3) |
N101—Zn1B—N161iii | 105.6 (6) | C90C—C91C—H91E | 108.6 |
N101—Zn1B—I12B | 103.4 (7) | C92C—C91C—H91E | 108.6 |
N161iii—Zn1B—I12B | 100.8 (6) | C90C—C91C—H91F | 108.6 |
N101—Zn1B—I11B | 113.6 (7) | C92C—C91C—H91F | 108.6 |
N161iii—Zn1B—I11B | 110.3 (7) | H91E—C91C—H91F | 107.6 |
I12B—Zn1B—I11B | 121.4 (5) | C91C—C92C—C93C | 113 (3) |
N151iv—Zn3B—N121 | 97.2 (4) | C91C—C92C—H92E | 109.0 |
N151iv—Zn3B—I31B | 118.7 (6) | C93C—C92C—H92E | 109.0 |
N121—Zn3B—I31B | 118.3 (6) | C91C—C92C—H92F | 109.0 |
N151iv—Zn3B—I32B | 94.4 (6) | C93C—C92C—H92F | 109.0 |
N121—Zn3B—I32B | 96.9 (6) | H92E—C92C—H92F | 107.8 |
I31B—Zn3B—I32B | 125.2 (4) | C92C—C93C—C94C | 109 (3) |
C208—C201—C202 | 126.4 (18) | C92C—C93C—H93E | 109.8 |
C208—C201—Br2 | 111.5 (18) | C94C—C93C—H93E | 109.8 |
C202—C201—Br2 | 122 (2) | C92C—C93C—H93F | 109.8 |
C203—C202—C207 | 120.0 | C94C—C93C—H93F | 109.8 |
C203—C202—C201 | 114.0 (16) | H93E—C93C—H93F | 108.3 |
C207—C202—C201 | 125.6 (16) | C95C—C94C—C93C | 108 (3) |
C210—C203—C204 | 116.9 (17) | C95C—C94C—H94E | 110.0 |
C210—C203—C202 | 122.8 (16) | C93C—C94C—H94E | 110.0 |
C204—C203—C202 | 120.0 | C95C—C94C—H94F | 110.0 |
C203—C204—C205 | 120.0 | C93C—C94C—H94F | 110.0 |
C203—C204—H204 | 120.0 | H94E—C94C—H94F | 108.4 |
C205—C204—H204 | 120.0 | C90C—C95C—C94C | 112 (3) |
C204—C205—C206 | 120.0 | C90C—C95C—H95E | 109.2 |
C204—C205—H205 | 120.0 | C94C—C95C—H95E | 109.2 |
C206—C205—H205 | 120.0 | C90C—C95C—H95F | 109.2 |
C207—C206—C205 | 120.0 | C94C—C95C—H95F | 109.2 |
C207—C206—H206 | 120.0 | H95E—C95C—H95F | 107.9 |
C205—C206—H206 | 120.0 | C91A—C90A—C95A | 124 (2) |
C206—C207—C202 | 120.0 | C91A—C90A—H90A | 106.4 |
C206—C207—H207 | 120.0 | C95A—C90A—H90A | 106.4 |
C202—C207—H207 | 120.0 | C91A—C90A—H90B | 106.4 |
C201—C208—C209 | 116.9 (19) | C95A—C90A—H90B | 106.4 |
C201—C208—H208 | 121.5 | H90A—C90A—H90B | 106.5 |
C209—C208—H208 | 121.5 | C90A—C91A—C92A | 107 (2) |
C210—C209—C214 | 120.0 | C90A—C91A—H91A | 110.4 |
C210—C209—C208 | 118.5 (18) | C92A—C91A—H91A | 110.4 |
C214—C209—C208 | 121.5 (18) | C90A—C91A—H91B | 110.4 |
C203—C210—C211 | 118.8 (18) | C92A—C91A—H91B | 110.4 |
C203—C210—C209 | 121.2 (18) | H91A—C91A—H91B | 108.6 |
C211—C210—C209 | 120.0 | C91A—C92A—C93A | 110 (3) |
C210—C211—C212 | 120.0 | C91A—C92A—H92A | 109.8 |
C210—C211—H211 | 120.0 | C93A—C92A—H92A | 109.8 |
C212—C211—H211 | 120.0 | C91A—C92A—H92B | 109.8 |
C211—C212—C213 | 120.0 | C93A—C92A—H92B | 109.8 |
C211—C212—H212 | 120.0 | H92A—C92A—H92B | 108.2 |
C213—C212—H212 | 120.0 | C94A—C93A—C92A | 108 (3) |
C212—C213—C214 | 120.0 | C94A—C93A—H93A | 110.0 |
C212—C213—H213 | 120.0 | C92A—C93A—H93A | 110.0 |
C214—C213—H213 | 120.0 | C94A—C93A—H93B | 110.0 |
C213—C214—C209 | 120.0 | C92A—C93A—H93B | 110.0 |
C213—C214—H214 | 120.0 | H93A—C93A—H93B | 108.4 |
C209—C214—H214 | 120.0 | C95A—C94A—C93A | 111 (2) |
C308—C301—C302 | 131.4 (18) | C95A—C94A—H94A | 109.3 |
C308—C301—Br3 | 103.4 (13) | C93A—C94A—H94A | 109.3 |
C302—C301—Br3 | 124.9 (17) | C95A—C94A—H94B | 109.3 |
C301—C302—C303 | 115.0 (15) | C93A—C94A—H94B | 109.3 |
C301—C302—C307 | 124.4 (15) | H94A—C94A—H94B | 108.0 |
C303—C302—C307 | 120.0 | C90A—C95A—C94A | 116 (2) |
C302—C303—C304 | 120.0 | C90A—C95A—H95A | 108.3 |
C302—C303—C310 | 117.5 (14) | C94A—C95A—H95A | 108.3 |
C304—C303—C310 | 122.5 (14) | C90A—C95A—H95B | 108.3 |
C305—C304—C303 | 120.0 | C94A—C95A—H95B | 108.3 |
C305—C304—H304 | 120.0 | H95A—C95A—H95B | 107.4 |
C303—C304—H304 | 120.0 | C95E—C90E—C91E | 110 (2) |
C306—C305—C304 | 120.0 | C95E—C90E—H90I | 109.7 |
C306—C305—H305 | 120.0 | C91E—C90E—H90I | 109.7 |
C304—C305—H305 | 120.0 | C95E—C90E—H90J | 109.7 |
C305—C306—C307 | 120.0 | C91E—C90E—H90J | 109.7 |
C305—C306—H306 | 120.0 | H90I—C90E—H90J | 108.2 |
C307—C306—H306 | 120.0 | C90E—C91E—C92E | 106 (3) |
C306—C307—C302 | 120.0 | C90E—C91E—H91I | 110.5 |
C306—C307—H307 | 120.0 | C92E—C91E—H91I | 110.5 |
C302—C307—H307 | 120.0 | C90E—C91E—H91J | 110.5 |
C301—C308—C309 | 114.5 (18) | C92E—C91E—H91J | 110.5 |
C301—C308—H308 | 122.8 | H91I—C91E—H91J | 108.7 |
C309—C308—H308 | 122.8 | C93E—C92E—C91E | 104 (2) |
C308—C309—C310 | 123.7 (15) | C93E—C92E—H92I | 111.0 |
C308—C309—C314 | 116.2 (14) | C91E—C92E—H92I | 111.0 |
C310—C309—C314 | 120.0 | C93E—C92E—H92J | 111.0 |
C311—C310—C309 | 120.0 | C91E—C92E—H92J | 111.0 |
C311—C310—C303 | 122.9 (13) | H92I—C92E—H92J | 109.0 |
C309—C310—C303 | 117.0 (13) | C92E—C93E—C94E | 110 (3) |
C310—C311—C312 | 120.0 | C92E—C93E—H93I | 109.6 |
C310—C311—H311 | 120.0 | C94E—C93E—H93I | 109.6 |
C312—C311—H311 | 120.0 | C92E—C93E—H93J | 109.6 |
C313—C312—C311 | 120.0 | C94E—C93E—H93J | 109.6 |
C313—C312—H312 | 120.0 | H93I—C93E—H93J | 108.1 |
C311—C312—H312 | 120.0 | C93E—C94E—C95E | 107 (3) |
C312—C313—C314 | 120.0 | C93E—C94E—H94I | 110.3 |
C312—C313—H313 | 120.0 | C95E—C94E—H94I | 110.3 |
C314—C313—H313 | 120.0 | C93E—C94E—H94J | 110.3 |
C313—C314—C309 | 120.0 | C95E—C94E—H94J | 110.3 |
C313—C314—H314 | 120.0 | H94I—C94E—H94J | 108.5 |
C309—C314—H314 | 120.0 | C90E—C95E—C94E | 108 (3) |
C602—C601—C608 | 125 (2) | C90E—C95E—H95I | 110.1 |
C602—C601—Br6 | 121 (2) | C94E—C95E—H95I | 110.1 |
C608—C601—Br6 | 113 (2) | C90E—C95E—H95J | 110.1 |
C601—C602—C603 | 120.1 (18) | C94E—C95E—H95J | 110.1 |
C601—C602—C607 | 119.9 (19) | H95I—C95E—H95J | 108.4 |
C603—C602—C607 | 120.0 | ||
C106—N101—C102—C103 | −0.2 (16) | C307—C302—C303—C304 | 0.0 |
Zn1B—N101—C102—C103 | 178.1 (9) | C301—C302—C303—C310 | −7.3 (19) |
Zn1A—N101—C102—C103 | 174.9 (8) | C307—C302—C303—C310 | −179.0 (12) |
N101—C102—C103—C104 | −0.3 (15) | C302—C303—C304—C305 | 0.0 |
C102—C103—C104—C105 | 1.6 (15) | C310—C303—C304—C305 | 179.0 (13) |
C102—C103—C104—C131 | 179.0 (8) | C303—C304—C305—C306 | 0.0 |
C103—C104—C105—C106 | −2.4 (16) | C304—C305—C306—C307 | 0.0 |
C131—C104—C105—C106 | −179.7 (10) | C305—C306—C307—C302 | 0.0 |
C102—N101—C106—C105 | −0.7 (19) | C301—C302—C307—C306 | −171 (2) |
Zn1B—N101—C106—C105 | −178.8 (11) | C303—C302—C307—C306 | 0.0 |
Zn1A—N101—C106—C105 | −176.1 (10) | C302—C301—C308—C309 | 4 (5) |
C104—C105—C106—N101 | 2.0 (19) | Br3—C301—C308—C309 | 178.3 (17) |
C116—N111—C112—C113 | −4.4 (15) | C301—C308—C309—C310 | 1 (3) |
Zn2—N111—C112—C113 | 177.6 (7) | C301—C308—C309—C314 | 177 (2) |
N111—C112—C113—C114 | 0.6 (14) | C308—C309—C310—C311 | 176.1 (19) |
C112—C113—C114—C115 | 3.5 (14) | C314—C309—C310—C311 | 0.0 |
C112—C113—C114—C133 | 178.7 (8) | C308—C309—C310—C303 | −8.4 (19) |
C113—C114—C115—C116 | −3.6 (18) | C314—C309—C310—C303 | 175.5 (12) |
C133—C114—C115—C116 | −179.1 (11) | C302—C303—C310—C311 | −173.1 (8) |
C112—N111—C116—C115 | 4 (2) | C304—C303—C310—C311 | 7.9 (15) |
Zn2—N111—C116—C115 | −177.7 (12) | C302—C303—C310—C309 | 11.5 (13) |
C114—C115—C116—N111 | 0 (2) | C304—C303—C310—C309 | −167.5 (9) |
C126—N121—C122—C123 | 1.3 (13) | C309—C310—C311—C312 | 0.0 |
Zn3A—N121—C122—C123 | −174.0 (6) | C303—C310—C311—C312 | −175.2 (13) |
Zn3B—N121—C122—C123 | −174.3 (7) | C310—C311—C312—C313 | 0.0 |
N121—C122—C123—C124 | −0.4 (13) | C311—C312—C313—C314 | 0.0 |
C122—C123—C124—C125 | 0.1 (12) | C312—C313—C314—C309 | 0.0 |
C122—C123—C124—C135 | 179.2 (7) | C308—C309—C314—C313 | −176.4 (17) |
C123—C124—C125—C126 | −0.6 (13) | C310—C309—C314—C313 | 0.0 |
C135—C124—C125—C126 | −179.8 (8) | C608—C601—C602—C603 | 4 (9) |
C122—N121—C126—C125 | −1.9 (14) | Br6—C601—C602—C603 | 172 (3) |
Zn3A—N121—C126—C125 | 173.4 (8) | C608—C601—C602—C607 | −178 (6) |
Zn3B—N121—C126—C125 | 175.1 (9) | Br6—C601—C602—C607 | −10 (7) |
C124—C125—C126—N121 | 1.5 (15) | C601—C602—C603—C610 | −3 (5) |
C103—C104—C131—N132 | −158.4 (8) | C607—C602—C603—C610 | 179 (4) |
C105—C104—C131—N132 | 19.0 (12) | C601—C602—C603—C604 | 178 (5) |
C103—C104—C131—N136 | 22.0 (12) | C607—C602—C603—C604 | 0.0 |
C105—C104—C131—N136 | −160.6 (9) | C610—C603—C604—C605 | −179 (5) |
N136—C131—N132—C133 | −3.2 (11) | C602—C603—C604—C605 | 0.0 |
C104—C131—N132—C133 | 177.2 (6) | C603—C604—C605—C606 | 0.0 |
C131—N132—C133—N134 | 0.5 (11) | C604—C605—C606—C607 | 0.0 |
C131—N132—C133—C114 | 178.6 (6) | C605—C606—C607—C602 | 0.0 |
C113—C114—C133—N132 | 158.8 (8) | C601—C602—C607—C606 | −178 (5) |
C115—C114—C133—N132 | −25.9 (12) | C603—C602—C607—C606 | 0.0 |
C113—C114—C133—N134 | −23.0 (11) | C602—C601—C608—C609 | 2 (11) |
C115—C114—C133—N134 | 152.3 (9) | Br6—C601—C608—C609 | −167 (5) |
N132—C133—N134—C135 | 3.2 (10) | C601—C608—C609—C610 | −10 (9) |
C114—C133—N134—C135 | −174.8 (6) | C601—C608—C609—C614 | 177 (5) |
C133—N134—C135—N136 | −4.8 (10) | C604—C603—C610—C611 | −1 (6) |
C133—N134—C135—C124 | 172.9 (6) | C602—C603—C610—C611 | 180 (2) |
C125—C124—C135—N134 | 170.7 (8) | C604—C603—C610—C609 | 174 (3) |
C123—C124—C135—N134 | −8.5 (10) | C602—C603—C610—C609 | −5 (5) |
C125—C124—C135—N136 | −11.4 (11) | C608—C609—C610—C603 | 12 (6) |
C123—C124—C135—N136 | 169.4 (7) | C614—C609—C610—C603 | −175 (6) |
N132—C131—N136—C135 | 1.8 (11) | C608—C609—C610—C611 | −173 (6) |
C104—C131—N136—C135 | −178.6 (6) | C614—C609—C610—C611 | 0.0 |
N134—C135—N136—C131 | 2.6 (11) | C603—C610—C611—C612 | 175 (6) |
C124—C135—N136—C131 | −175.1 (6) | C609—C610—C611—C612 | 0.0 |
C146—N141—C142—C143 | 1 (2) | C610—C611—C612—C613 | 0.0 |
Zn2—N141—C142—C143 | −175.2 (11) | C611—C612—C613—C614 | 0.0 |
N141—C142—C143—C144 | 2 (2) | C612—C613—C614—C609 | 0.0 |
C142—C143—C144—C145 | −2.7 (18) | C608—C609—C614—C613 | 173 (6) |
C142—C143—C144—C171 | 177.0 (11) | C610—C609—C614—C613 | 0.0 |
C143—C144—C145—C146 | −0.1 (15) | C408—C401—C402—C403 | 17 (7) |
C171—C144—C145—C146 | −179.8 (8) | Br4—C401—C402—C403 | 178 (2) |
C142—N141—C146—C145 | −4.0 (16) | C408—C401—C402—C407 | −173 (4) |
Zn2—N141—C146—C145 | 172.2 (7) | Br4—C401—C402—C407 | −12 (5) |
C144—C145—C146—N141 | 3.5 (15) | C401—C402—C403—C404 | 170 (4) |
C156—N151—C152—C153 | −1 (2) | C407—C402—C403—C404 | 0.0 |
Zn3Bi—N151—C152—C153 | −166.5 (12) | C401—C402—C403—C410 | −14 (4) |
Zn3Ai—N151—C152—C153 | 175.7 (11) | C407—C402—C403—C410 | 175 (3) |
N151—C152—C153—C154 | 3 (2) | C402—C403—C404—C405 | 0.0 |
C152—C153—C154—C155 | −4.8 (17) | C410—C403—C404—C405 | −175 (3) |
C152—C153—C154—C173 | 179.2 (11) | C403—C404—C405—C406 | 0.0 |
C153—C154—C155—C156 | 5.1 (15) | C404—C405—C406—C407 | 0.0 |
C173—C154—C155—C156 | −178.9 (8) | C405—C406—C407—C402 | 0.0 |
C152—N151—C156—C155 | 1.7 (16) | C401—C402—C407—C406 | −170 (4) |
Zn3Bi—N151—C156—C155 | 168.8 (10) | C403—C402—C407—C406 | 0.0 |
Zn3Ai—N151—C156—C155 | −175.1 (8) | C402—C401—C408—C409 | −8 (8) |
C154—C155—C156—N151 | −3.7 (16) | Br4—C401—C408—C409 | −170 (3) |
C166—N161—C162—C163 | −0.9 (15) | C401—C408—C409—C410 | −3 (6) |
Zn1Aii—N161—C162—C163 | 174.7 (8) | C401—C408—C409—C414 | 177 (4) |
Zn1Bii—N161—C162—C163 | 179.6 (9) | C408—C409—C410—C411 | 180 (4) |
N161—C162—C163—C164 | 3.5 (16) | C414—C409—C410—C411 | 0.0 |
C162—C163—C164—C165 | −3.3 (14) | C408—C409—C410—C403 | 4 (4) |
C162—C163—C164—C175 | −179.2 (9) | C414—C409—C410—C403 | −176 (3) |
C163—C164—C165—C166 | 0.9 (14) | C404—C403—C410—C409 | −179.7 (19) |
C175—C164—C165—C166 | 176.7 (8) | C402—C403—C410—C409 | 5 (3) |
C162—N161—C166—C165 | −1.7 (15) | C404—C403—C410—C411 | 5 (3) |
Zn1Aii—N161—C166—C165 | −176.9 (8) | C402—C403—C410—C411 | −171 (2) |
Zn1Bii—N161—C166—C165 | 177.9 (9) | C409—C410—C411—C412 | 0.0 |
C164—C165—C166—N161 | 1.6 (16) | C403—C410—C411—C412 | 176 (3) |
C145—C144—C171—N176 | 179.4 (8) | C410—C411—C412—C413 | 0.0 |
C143—C144—C171—N176 | −0.3 (14) | C411—C412—C413—C414 | 0.0 |
C145—C144—C171—N172 | 0.7 (12) | C412—C413—C414—C409 | 0.0 |
C143—C144—C171—N172 | −179.0 (10) | C408—C409—C414—C413 | −180 (4) |
N176—C171—N172—C173 | −3.8 (12) | C410—C409—C414—C413 | 0.0 |
C144—C171—N172—C173 | 174.8 (7) | C95B—C90B—C91B—C92B | 9 (7) |
C171—N172—C173—N174 | 1.3 (12) | C90B—C91B—C92B—C93B | −61 (6) |
C171—N172—C173—C154 | −179.0 (7) | C91B—C92B—C93B—C94B | 50 (6) |
C155—C154—C173—N174 | 177.8 (8) | C92B—C93B—C94B—C95B | 6 (7) |
C153—C154—C173—N174 | −6.4 (13) | C93B—C94B—C95B—C90B | −59 (6) |
C155—C154—C173—N172 | −1.9 (13) | C91B—C90B—C95B—C94B | 49 (6) |
C153—C154—C173—N172 | 174.0 (9) | C508—C501—C502—C503 | 11 (6) |
N172—C173—N174—C175 | 2.2 (12) | Br5—C501—C502—C503 | −180 (2) |
C154—C173—N174—C175 | −177.4 (7) | C508—C501—C502—C507 | −179 (3) |
C173—N174—C175—N176 | −4.0 (12) | Br5—C501—C502—C507 | −10 (5) |
C173—N174—C175—C164 | 175.3 (7) | C507—C502—C503—C510 | −177 (4) |
C165—C164—C175—N174 | −171.3 (8) | C501—C502—C503—C510 | −7 (5) |
C163—C164—C175—N174 | 4.4 (12) | C507—C502—C503—C504 | 0.0 |
C165—C164—C175—N176 | 8.0 (12) | C501—C502—C503—C504 | 170 (4) |
C163—C164—C175—N176 | −176.3 (8) | C510—C503—C504—C505 | 177 (4) |
N172—C171—N176—C175 | 2.3 (12) | C502—C503—C504—C505 | 0.0 |
C144—C171—N176—C175 | −176.3 (7) | C503—C504—C505—C506 | 0.0 |
N174—C175—N176—C171 | 1.9 (12) | C504—C505—C506—C507 | 0.0 |
C164—C175—N176—C171 | −177.3 (7) | C505—C506—C507—C502 | 0.0 |
C208—C201—C202—C203 | −2 (5) | C503—C502—C507—C506 | 0.0 |
Br2—C201—C202—C203 | −176.6 (18) | C501—C502—C507—C506 | −170 (4) |
C208—C201—C202—C207 | 171 (4) | C502—C501—C508—C509 | −9 (7) |
Br2—C201—C202—C207 | −4 (3) | Br5—C501—C508—C509 | 180 (3) |
C207—C202—C203—C210 | −173 (3) | C501—C508—C509—C510 | 2 (5) |
C201—C202—C203—C210 | 0 (4) | C501—C508—C509—C514 | −177 (4) |
C207—C202—C203—C204 | 0.0 | C502—C503—C510—C509 | 0 (4) |
C201—C202—C203—C204 | 173 (3) | C504—C503—C510—C509 | −176.4 (19) |
C210—C203—C204—C205 | 174 (3) | C502—C503—C510—C511 | −178 (2) |
C202—C203—C204—C205 | 0.0 | C504—C503—C510—C511 | 5 (5) |
C203—C204—C205—C206 | 0.0 | C508—C509—C510—C503 | 2 (3) |
C204—C205—C206—C207 | 0.0 | C514—C509—C510—C503 | −179 (5) |
C205—C206—C207—C202 | 0.0 | C508—C509—C510—C511 | −179 (4) |
C203—C202—C207—C206 | 0.0 | C514—C509—C510—C511 | 0.0 |
C201—C202—C207—C206 | −172 (3) | C503—C510—C511—C512 | 179 (5) |
C202—C201—C208—C209 | 3 (7) | C509—C510—C511—C512 | 0.0 |
Br2—C201—C208—C209 | 178 (3) | C510—C511—C512—C513 | 0.0 |
C201—C208—C209—C210 | −1 (6) | C511—C512—C513—C514 | 0.0 |
C201—C208—C209—C214 | 179 (3) | C512—C513—C514—C509 | 0.0 |
C204—C203—C210—C211 | 7 (3) | C508—C509—C514—C513 | 179 (4) |
C202—C203—C210—C211 | −179 (2) | C510—C509—C514—C513 | 0.0 |
C204—C203—C210—C209 | −172.0 (18) | C95C—C90C—C91C—C92C | 38 (8) |
C202—C203—C210—C209 | 2 (3) | C90C—C91C—C92C—C93C | −43 (7) |
C214—C209—C210—C203 | 179 (3) | C91C—C92C—C93C—C94C | 57 (6) |
C208—C209—C210—C203 | −1 (4) | C92C—C93C—C94C—C95C | −63 (5) |
C214—C209—C210—C211 | 0.0 | C91C—C90C—C95C—C94C | −46 (7) |
C208—C209—C210—C211 | −180 (4) | C93C—C94C—C95C—C90C | 58 (6) |
C203—C210—C211—C212 | −179 (3) | C95A—C90A—C91A—C92A | 36 (6) |
C209—C210—C211—C212 | 0.0 | C90A—C91A—C92A—C93A | −58 (5) |
C210—C211—C212—C213 | 0.0 | C91A—C92A—C93A—C94A | 71 (5) |
C211—C212—C213—C214 | 0.0 | C92A—C93A—C94A—C95A | −55 (5) |
C212—C213—C214—C209 | 0.0 | C91A—C90A—C95A—C94A | −24 (6) |
C210—C209—C214—C213 | 0.0 | C93A—C94A—C95A—C90A | 32 (6) |
C208—C209—C214—C213 | 180 (4) | C95E—C90E—C91E—C92E | −67 (4) |
C308—C301—C302—C303 | 0 (4) | C90E—C91E—C92E—C93E | 67 (3) |
Br3—C301—C302—C303 | −173.7 (14) | C91E—C92E—C93E—C94E | −68 (4) |
C308—C301—C302—C307 | 171 (3) | C92E—C93E—C94E—C95E | 64 (5) |
Br3—C301—C302—C307 | −2 (3) | C91E—C90E—C95E—C94E | 62 (5) |
C301—C302—C303—C304 | 171.7 (19) | C93E—C94E—C95E—C90E | −59 (5) |
Symmetry codes: (i) x−1/2, −y+3/2, z−1/2; (ii) x−1/2, y+1/2, z; (iii) x+1/2, y−1/2, z; (iv) x+1/2, −y+3/2, z+1/2. |
D—H···A | D—H | H···A | D···A | D—H···A |
C102—H102···I11A | 0.95 | 3.22 | 3.846 (12) | 125 |
C102—H102···I11B | 0.95 | 3.11 | 3.792 (13) | 130 |
C112—H112···I22A | 0.95 | 3.18 | 3.819 (11) | 126 |
C112—H112···I22B | 0.95 | 3.15 | 3.824 (14) | 129 |
C116—H116···Br5v | 0.95 | 2.88 | 3.715 (14) | 147 |
C122—H122···I32A | 0.95 | 3.27 | 3.908 (9) | 126 |
C122—H122···I32B | 0.95 | 3.29 | 3.779 (10) | 114 |
C126—H126···I31A | 0.95 | 3.22 | 3.794 (9) | 121 |
C126—H126···I31B | 0.95 | 3.08 | 3.807 (10) | 135 |
C142—H142···I31Avi | 0.95 | 3.13 | 3.923 (8) | 142 |
C142—H142···I31Bvi | 0.95 | 2.95 | 3.744 (9) | 142 |
C145—H145···I11Avii | 0.95 | 3.24 | 3.904 (9) | 129 |
C145—H145···I11Bvii | 0.95 | 3.31 | 3.890 (10) | 122 |
C146—H146···I21A | 0.95 | 3.26 | 3.874 (9) | 125 |
C146—H146···I21B | 0.95 | 3.07 | 3.673 (12) | 123 |
C152—H152···I21Aviii | 0.95 | 3.24 | 3.693 (10) | 111 |
C152—H152···Br3ix | 0.95 | 3.05 | 3.745 (15) | 132 |
C153—H153···I21Aviii | 0.95 | 3.21 | 3.645 (10) | 110 |
C156—H156···I12Avii | 0.95 | 3.17 | 3.825 (8) | 128 |
C156—H156···I12Bvii | 0.95 | 3.10 | 3.738 (10) | 126 |
C162—H162···I12Aii | 0.95 | 3.16 | 3.774 (10) | 124 |
C162—H162···I12Bii | 0.95 | 3.20 | 3.725 (10) | 117 |
C163—H163···Br5vii | 0.95 | 3.13 | 3.788 (13) | 128 |
C166—H166···I11Aii | 0.95 | 3.31 | 3.888 (10) | 121 |
C166—H166···I11Bii | 0.95 | 3.19 | 3.840 (11) | 128 |
Symmetry codes: (ii) x−1/2, y+1/2, z; (v) −x+1, y−1, −z+1/2; (vi) −x+1, −y+2, −z+1; (vii) x−1/2, y−1/2, z; (viii) −x+1/2, y+1/2, −z+1/2; (ix) −x+1/2, y−1/2, −z+1/2. |
C60.92H58.15I6N12O5.89Zn3 | F(000) = 7702 |
Mr = 2010.11 | Dx = 1.734 Mg m−3 |
Monoclinic, C2/c | Cu Kα radiation, λ = 1.54184 Å |
a = 34.0465 (14) Å | Cell parameters from 6804 reflections |
b = 14.9235 (4) Å | θ = 3.6–75.9° |
c = 30.8377 (13) Å | µ = 20.39 mm−1 |
β = 100.629 (4)° | T = 100 K |
V = 15399.6 (10) Å3 | Block, yellow |
Z = 8 | 0.15 × 0.14 × 0.08 mm |
SuperNova, Dual, Cu at zero, AtlasS2 diffractometer | 15908 independent reflections |
Radiation source: sealed X-ray tube, SuperNova (Cu) X-ray Source | 9952 reflections with I > 2σ(I) |
Mirror monochromator | Rint = 0.045 |
Detector resolution: 5.2332 pixels mm-1 | θmax = 76.3°, θmin = 3.7° |
ω scans | h = −42→40 |
Absorption correction: gaussian CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) Numerical absorption correction based on gaussian integration over a multifaceted crystal model Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. | k = −18→16 |
Tmin = 0.147, Tmax = 0.378 | l = −32→38 |
40997 measured reflections |
Refinement on F2 | Primary atom site location: iterative |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.073 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.240 | H-atom parameters constrained |
S = 1.04 | w = 1/[σ2(Fo2) + (0.1219P)2 + 26.206P] where P = (Fo2 + 2Fc2)/3 |
15908 reflections | (Δ/σ)max = 0.007 |
1109 parameters | Δρmax = 1.11 e Å−3 |
749 restraints | Δρmin = −0.95 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) | |
Zn1A | 0.66895 (16) | 0.3508 (3) | 0.2725 (2) | 0.0794 (11) | 0.577 (17) |
I11A | 0.61844 (12) | 0.3233 (2) | 0.20124 (9) | 0.1190 (12) | 0.577 (17) |
I12A | 0.73171 (14) | 0.2610 (2) | 0.29551 (10) | 0.1131 (12) | 0.577 (17) |
Zn2A | 0.36669 (17) | 0.6078 (5) | 0.4367 (2) | 0.0735 (12) | 0.464 (12) |
I21A | 0.38279 (10) | 0.7491 (2) | 0.39779 (15) | 0.1117 (13) | 0.464 (12) |
I22A | 0.34414 (16) | 0.6089 (4) | 0.50962 (13) | 0.1166 (12) | 0.464 (12) |
Zn3A | 0.07189 (19) | 0.6200 (4) | 0.1010 (2) | 0.0724 (13) | 0.65 (2) |
I31A | 0.01207 (19) | 0.6493 (4) | 0.13747 (12) | 0.1023 (12) | 0.65 (2) |
I32A | 0.11032 (11) | 0.73711 (18) | 0.06434 (11) | 0.0939 (11) | 0.65 (2) |
Zn1B | 0.6804 (6) | 0.3515 (5) | 0.2861 (7) | 0.153 (4) | 0.423 (17) |
I11B | 0.6375 (8) | 0.3092 (7) | 0.2113 (5) | 0.220 (6) | 0.423 (17) |
I12B | 0.7460 (5) | 0.2786 (7) | 0.3168 (8) | 0.202 (6) | 0.423 (17) |
Zn2B | 0.3670 (3) | 0.5948 (6) | 0.4465 (3) | 0.136 (4) | 0.536 (12) |
I21B | 0.3356 (2) | 0.5814 (8) | 0.5159 (3) | 0.196 (3) | 0.536 (12) |
I22B | 0.38358 (16) | 0.7421 (2) | 0.4123 (3) | 0.229 (3) | 0.536 (12) |
Zn3B | 0.0771 (5) | 0.6235 (6) | 0.0970 (5) | 0.098 (4) | 0.35 (2) |
I31B | 0.0194 (3) | 0.6614 (6) | 0.1351 (3) | 0.113 (2) | 0.35 (2) |
I32B | 0.1157 (4) | 0.7361 (4) | 0.0650 (3) | 0.156 (5) | 0.35 (2) |
N101 | 0.6388 (3) | 0.3372 (5) | 0.3248 (3) | 0.096 (3) | |
C102 | 0.6070 (5) | 0.3862 (10) | 0.3252 (5) | 0.125 (5) | |
H102 | 0.6008 | 0.4313 | 0.3032 | 0.150* | |
C103 | 0.5818 (4) | 0.3769 (11) | 0.3553 (5) | 0.121 (5) | |
H103 | 0.5591 | 0.4143 | 0.3543 | 0.145* | |
C104 | 0.5912 (3) | 0.3103 (6) | 0.3873 (3) | 0.078 (2) | |
C105 | 0.6247 (4) | 0.2591 (7) | 0.3880 (4) | 0.093 (3) | |
H105 | 0.6319 | 0.2139 | 0.4098 | 0.111* | |
C106 | 0.6473 (4) | 0.2742 (9) | 0.3571 (5) | 0.108 (4) | |
H106 | 0.6706 | 0.2386 | 0.3580 | 0.130* | |
N111 | 0.4165 (3) | 0.5197 (6) | 0.4476 (4) | 0.096 (3) | |
C112 | 0.4353 (4) | 0.5149 (14) | 0.4146 (6) | 0.145 (7) | |
H112 | 0.4265 | 0.5514 | 0.3894 | 0.174* | |
C113 | 0.4674 (4) | 0.4595 (11) | 0.4145 (5) | 0.122 (5) | |
H113 | 0.4803 | 0.4573 | 0.3897 | 0.146* | |
C114 | 0.4809 (2) | 0.4068 (5) | 0.4511 (3) | 0.071 (2) | |
C115 | 0.4616 (3) | 0.4115 (5) | 0.4852 (3) | 0.078 (2) | |
H115 | 0.4703 | 0.3757 | 0.5107 | 0.093* | |
C116 | 0.4288 (3) | 0.4692 (6) | 0.4835 (3) | 0.084 (2) | |
H116 | 0.4153 | 0.4724 | 0.5078 | 0.101* | |
N121 | 0.5584 (2) | −0.0180 (5) | 0.5547 (2) | 0.0760 (18) | |
C122 | 0.5278 (3) | 0.0358 (6) | 0.5540 (3) | 0.077 (2) | |
H122 | 0.5086 | 0.0215 | 0.5718 | 0.092* | |
C123 | 0.5224 (2) | 0.1131 (5) | 0.5283 (2) | 0.0668 (18) | |
H123 | 0.5000 | 0.1509 | 0.5288 | 0.080* | |
C124 | 0.5495 (2) | 0.1340 (5) | 0.5024 (2) | 0.0676 (18) | |
C125 | 0.5804 (3) | 0.0759 (7) | 0.5013 (4) | 0.088 (2) | |
H125 | 0.5989 | 0.0871 | 0.4823 | 0.105* | |
C126 | 0.5845 (3) | 0.0001 (7) | 0.5283 (3) | 0.089 (3) | |
H126 | 0.6063 | −0.0395 | 0.5280 | 0.107* | |
C131 | 0.5652 (3) | 0.2974 (5) | 0.4207 (3) | 0.0719 (19) | |
N132 | 0.5368 (2) | 0.3592 (5) | 0.4218 (2) | 0.0735 (17) | |
C133 | 0.5135 (2) | 0.3432 (5) | 0.4512 (3) | 0.0667 (18) | |
N134 | 0.51678 (19) | 0.2730 (4) | 0.4786 (2) | 0.0672 (15) | |
C135 | 0.5456 (2) | 0.2167 (5) | 0.4742 (2) | 0.0664 (18) | |
N136 | 0.5711 (2) | 0.2257 (5) | 0.4463 (2) | 0.0718 (17) | |
N141 | 0.3277 (2) | 0.5305 (5) | 0.3946 (3) | 0.086 (2) | |
C142 | 0.3031 (3) | 0.5741 (6) | 0.3627 (4) | 0.102 (4) | |
H142 | 0.3053 | 0.6374 | 0.3608 | 0.122* | |
C143 | 0.2748 (3) | 0.5307 (5) | 0.3327 (4) | 0.098 (4) | |
H143 | 0.2579 | 0.5637 | 0.3103 | 0.117* | |
C144 | 0.2708 (2) | 0.4401 (5) | 0.3350 (3) | 0.0682 (18) | |
C145 | 0.2971 (3) | 0.3949 (6) | 0.3674 (4) | 0.099 (4) | |
H145 | 0.2962 | 0.3314 | 0.3694 | 0.119* | |
C146 | 0.3243 (3) | 0.4429 (7) | 0.3963 (4) | 0.105 (4) | |
H146 | 0.3416 | 0.4114 | 0.4189 | 0.127* | |
N151 | 0.1133 (2) | 0.5502 (4) | 0.1461 (2) | 0.081 (2) | |
C152 | 0.1042 (3) | 0.4662 (6) | 0.1558 (4) | 0.100 (4) | |
H152 | 0.0803 | 0.4400 | 0.1402 | 0.120* | |
C153 | 0.1284 (3) | 0.4162 (5) | 0.1877 (4) | 0.093 (3) | |
H153 | 0.1218 | 0.3559 | 0.1931 | 0.111* | |
C154 | 0.1621 (2) | 0.4548 (4) | 0.2116 (2) | 0.0655 (18) | |
C155 | 0.1715 (3) | 0.5415 (5) | 0.2027 (3) | 0.085 (3) | |
H155 | 0.1945 | 0.5699 | 0.2190 | 0.102* | |
C156 | 0.1462 (3) | 0.5866 (5) | 0.1691 (3) | 0.089 (3) | |
H156 | 0.1528 | 0.6462 | 0.1623 | 0.106* | |
N161 | 0.1839 (3) | −0.0121 (4) | 0.2773 (3) | 0.090 (2) | |
C162 | 0.1604 (4) | 0.0431 (6) | 0.2509 (4) | 0.098 (3) | |
H162 | 0.1384 | 0.0184 | 0.2310 | 0.117* | |
C163 | 0.1658 (4) | 0.1333 (6) | 0.2506 (4) | 0.094 (3) | |
H163 | 0.1482 | 0.1702 | 0.2307 | 0.113* | |
C164 | 0.1974 (3) | 0.1704 (5) | 0.2797 (3) | 0.0715 (19) | |
C165 | 0.2224 (4) | 0.1138 (6) | 0.3066 (5) | 0.108 (4) | |
H165 | 0.2452 | 0.1365 | 0.3260 | 0.130* | |
C166 | 0.2141 (4) | 0.0238 (7) | 0.3054 (5) | 0.118 (4) | |
H166 | 0.2306 | −0.0146 | 0.3255 | 0.142* | |
C171 | 0.2395 (2) | 0.3932 (5) | 0.3038 (2) | 0.0628 (16) | |
N172 | 0.21766 (19) | 0.4443 (3) | 0.2725 (2) | 0.0643 (15) | |
C173 | 0.1878 (2) | 0.4006 (4) | 0.2463 (2) | 0.0604 (16) | |
N174 | 0.17937 (19) | 0.3148 (4) | 0.2490 (2) | 0.0634 (14) | |
C175 | 0.2043 (3) | 0.2697 (5) | 0.2796 (3) | 0.0673 (17) | |
N176 | 0.2341 (2) | 0.3046 (4) | 0.3082 (2) | 0.0688 (16) | |
C200 | 0.3884 (10) | 0.134 (2) | 0.6904 (11) | 0.229 (17) | 0.487 (9) |
C201 | 0.3872 (10) | 0.042 (3) | 0.6949 (9) | 0.215 (15) | 0.487 (9) |
C202 | 0.3575 (11) | −0.008 (2) | 0.6685 (12) | 0.240 (18) | 0.487 (9) |
H202 | 0.3567 | −0.0711 | 0.6716 | 0.287* | 0.487 (9) |
C203 | 0.3289 (10) | 0.035 (3) | 0.6374 (11) | 0.257 (18) | 0.487 (9) |
C204 | 0.3301 (10) | 0.128 (3) | 0.6328 (10) | 0.232 (18) | 0.487 (9) |
H204 | 0.3105 | 0.1572 | 0.6116 | 0.279* | 0.487 (9) |
C205 | 0.3598 (12) | 0.177 (2) | 0.6593 (12) | 0.230 (18) | 0.487 (9) |
H205 | 0.3606 | 0.2406 | 0.6562 | 0.276* | 0.487 (9) |
O206 | 0.4124 (11) | 0.196 (3) | 0.7147 (14) | 0.27 (2) | 0.487 (9) |
H206 | 0.4287 | 0.1695 | 0.7344 | 0.405* | 0.487 (9) |
O207 | 0.4168 (11) | 0.005 (3) | 0.7279 (10) | 0.198 (13) | 0.487 (9) |
C208 | 0.4170 (16) | −0.083 (3) | 0.7344 (13) | 0.171 (17) | 0.487 (9) |
H20A | 0.4392 | −0.0984 | 0.7582 | 0.257* | 0.487 (9) |
H20B | 0.3917 | −0.1006 | 0.7426 | 0.257* | 0.487 (9) |
H20C | 0.4202 | −0.1134 | 0.7072 | 0.257* | 0.487 (9) |
C209 | 0.3014 (15) | −0.013 (3) | 0.6006 (16) | 0.26 (2) | 0.487 (9) |
H209 | 0.2832 | 0.0225 | 0.5806 | 0.309* | 0.487 (9) |
O210 | 0.3008 (14) | −0.109 (3) | 0.594 (2) | 0.29 (2) | 0.487 (9) |
C400 | 0.4650 (11) | 0.512 (2) | 0.2745 (14) | 0.208 (16) | 0.5 |
C401 | 0.4856 (12) | 0.4520 (16) | 0.2526 (13) | 0.210 (15) | 0.5 |
C402 | 0.5169 (9) | 0.482 (2) | 0.2330 (8) | 0.168 (13) | 0.5 |
H402 | 0.5310 | 0.4407 | 0.2180 | 0.201* | 0.5 |
C403 | 0.5275 (10) | 0.572 (2) | 0.2353 (13) | 0.210 (15) | 0.5 |
C404 | 0.5069 (14) | 0.6320 (16) | 0.257 (2) | 0.200 (16) | 0.5 |
H404 | 0.5142 | 0.6936 | 0.2589 | 0.240* | 0.5 |
C405 | 0.4757 (13) | 0.602 (2) | 0.2769 (18) | 0.223 (17) | 0.5 |
H405 | 0.4616 | 0.6433 | 0.2919 | 0.267* | 0.5 |
O406 | 0.4380 (9) | 0.490 (3) | 0.3001 (10) | 0.189 (13) | 0.5 |
H406 | 0.4161 | 0.4763 | 0.2839 | 0.284* | 0.5 |
O407 | 0.4781 (10) | 0.365 (2) | 0.2657 (13) | 0.189 (12) | 0.5 |
C408 | 0.5045 (19) | 0.301 (2) | 0.262 (2) | 0.17 (2) | 0.5 |
H40A | 0.4954 | 0.2441 | 0.2725 | 0.255* | 0.5 |
H40B | 0.5073 | 0.2954 | 0.2312 | 0.255* | 0.5 |
H40C | 0.5304 | 0.3171 | 0.2802 | 0.255* | 0.5 |
C409 | 0.5577 (16) | 0.616 (3) | 0.212 (2) | 0.24 (2) | 0.5 |
H409 | 0.5623 | 0.6778 | 0.2173 | 0.290* | 0.5 |
O410 | 0.5806 (14) | 0.576 (4) | 0.1814 (14) | 0.29 (3) | 0.5 |
C300 | 0.2973 (6) | −0.026 (2) | 0.4183 (15) | 0.217 (15) | 0.487 (9) |
C301 | 0.2657 (9) | −0.0851 (18) | 0.4177 (16) | 0.224 (15) | 0.487 (9) |
C302 | 0.2271 (7) | −0.052 (2) | 0.4150 (14) | 0.221 (16) | 0.487 (9) |
H302 | 0.2054 | −0.0927 | 0.4146 | 0.265* | 0.487 (9) |
C303 | 0.2201 (7) | 0.039 (2) | 0.4128 (13) | 0.233 (16) | 0.487 (9) |
C304 | 0.2518 (11) | 0.0985 (18) | 0.4134 (15) | 0.247 (18) | 0.487 (9) |
H304 | 0.2471 | 0.1613 | 0.4119 | 0.297* | 0.487 (9) |
C305 | 0.2904 (8) | 0.066 (2) | 0.4161 (14) | 0.223 (17) | 0.487 (9) |
H305 | 0.3120 | 0.1061 | 0.4165 | 0.268* | 0.487 (9) |
O306 | 0.3365 (9) | −0.044 (4) | 0.418 (2) | 0.34 (3) | 0.487 (9) |
H306 | 0.3384 | −0.0937 | 0.4061 | 0.513* | 0.487 (9) |
O307 | 0.2799 (9) | −0.171 (2) | 0.4313 (18) | 0.225 (14) | 0.487 (9) |
C308 | 0.2543 (12) | −0.236 (3) | 0.435 (3) | 0.25 (3) | 0.487 (9) |
H30A | 0.2690 | −0.2906 | 0.4448 | 0.376* | 0.487 (9) |
H30B | 0.2379 | −0.2184 | 0.4566 | 0.376* | 0.487 (9) |
H30C | 0.2370 | −0.2461 | 0.4063 | 0.376* | 0.487 (9) |
C309 | 0.1795 (9) | 0.080 (3) | 0.3949 (14) | 0.28 (2) | 0.487 (9) |
H309 | 0.1594 | 0.0427 | 0.3789 | 0.330* | 0.487 (9) |
O310 | 0.170 (2) | 0.174 (4) | 0.401 (3) | 0.43 (3) | 0.487 (9) |
C500 | 0.4008 (13) | 0.187 (4) | 0.5662 (12) | 0.33 (2) | 0.487 (9) |
C501 | 0.4307 (14) | 0.244 (3) | 0.5870 (13) | 0.31 (2) | 0.487 (9) |
C502 | 0.4626 (12) | 0.210 (3) | 0.6172 (13) | 0.32 (2) | 0.487 (9) |
H502 | 0.4830 | 0.2490 | 0.6315 | 0.390* | 0.487 (9) |
C503 | 0.4647 (14) | 0.119 (3) | 0.6265 (14) | 0.32 (2) | 0.487 (9) |
C504 | 0.4348 (17) | 0.062 (3) | 0.6056 (17) | 0.30 (2) | 0.487 (9) |
H504 | 0.4362 | −0.0007 | 0.6120 | 0.364* | 0.487 (9) |
C505 | 0.4029 (15) | 0.096 (3) | 0.5755 (15) | 0.31 (2) | 0.487 (9) |
H505 | 0.3825 | 0.0566 | 0.5612 | 0.367* | 0.487 (9) |
O506 | 0.3652 (15) | 0.209 (5) | 0.5401 (15) | 0.45 (4) | 0.487 (9) |
H506 | 0.3631 | 0.2652 | 0.5385 | 0.678* | 0.487 (9) |
O507 | 0.4220 (17) | 0.335 (3) | 0.5796 (15) | 0.31 (2) | 0.487 (9) |
C508 | 0.443 (2) | 0.396 (4) | 0.6061 (17) | 0.27 (3) | 0.487 (9) |
H50A | 0.4335 | 0.4559 | 0.5969 | 0.405* | 0.487 (9) |
H50B | 0.4394 | 0.3850 | 0.6366 | 0.405* | 0.487 (9) |
H50C | 0.4713 | 0.3901 | 0.6045 | 0.405* | 0.487 (9) |
C509 | 0.498 (2) | 0.076 (4) | 0.660 (2) | 0.35 (3) | 0.487 (9) |
H509 | 0.5050 | 0.0162 | 0.6544 | 0.426* | 0.487 (9) |
O510 | 0.5185 (18) | 0.120 (5) | 0.700 (2) | 0.38 (3) | 0.487 (9) |
C90A | 0.515 (3) | 0.290 (10) | 0.623 (4) | 0.50 (5) | 0.513 (9) |
H90A | 0.5166 | 0.2653 | 0.5939 | 0.597* | 0.513 (9) |
H90B | 0.5381 | 0.3291 | 0.6331 | 0.597* | 0.513 (9) |
C91A | 0.476 (5) | 0.344 (6) | 0.620 (4) | 0.48 (5) | 0.513 (9) |
H91A | 0.4720 | 0.3620 | 0.6502 | 0.575* | 0.513 (9) |
H91B | 0.4772 | 0.3993 | 0.6027 | 0.575* | 0.513 (9) |
C92A | 0.441 (3) | 0.286 (11) | 0.598 (5) | 0.49 (5) | 0.513 (9) |
H92A | 0.4312 | 0.3071 | 0.5676 | 0.583* | 0.513 (9) |
H92B | 0.4183 | 0.2919 | 0.6146 | 0.583* | 0.513 (9) |
C93A | 0.454 (3) | 0.187 (9) | 0.598 (4) | 0.50 (5) | 0.513 (9) |
H93A | 0.4708 | 0.1796 | 0.5754 | 0.603* | 0.513 (9) |
H93B | 0.4296 | 0.1494 | 0.5890 | 0.603* | 0.513 (9) |
C94A | 0.476 (4) | 0.157 (8) | 0.643 (5) | 0.50 (5) | 0.513 (9) |
H94A | 0.4593 | 0.1640 | 0.6655 | 0.602* | 0.513 (9) |
H94B | 0.4835 | 0.0926 | 0.6418 | 0.602* | 0.513 (9) |
C95A | 0.515 (4) | 0.212 (10) | 0.656 (4) | 0.49 (5) | 0.513 (9) |
H95A | 0.5385 | 0.1740 | 0.6566 | 0.590* | 0.513 (9) |
H95B | 0.5161 | 0.2369 | 0.6865 | 0.590* | 0.513 (9) |
C90B | 0.386 (3) | −0.069 (8) | 0.696 (5) | 0.47 (5) | 0.513 (9) |
H90C | 0.3823 | −0.1186 | 0.6741 | 0.562* | 0.513 (9) |
H90D | 0.3598 | −0.0568 | 0.7045 | 0.562* | 0.513 (9) |
C91B | 0.417 (5) | −0.094 (7) | 0.737 (4) | 0.48 (5) | 0.513 (9) |
H91C | 0.4070 | −0.0814 | 0.7638 | 0.572* | 0.513 (9) |
H91D | 0.4237 | −0.1587 | 0.7359 | 0.572* | 0.513 (9) |
C92B | 0.456 (2) | −0.039 (10) | 0.736 (4) | 0.49 (5) | 0.513 (9) |
H92C | 0.4780 | −0.0613 | 0.7590 | 0.590* | 0.513 (9) |
H92D | 0.4639 | −0.0424 | 0.7071 | 0.590* | 0.513 (9) |
C93B | 0.446 (4) | 0.059 (8) | 0.747 (4) | 0.51 (5) | 0.513 (9) |
H93C | 0.4687 | 0.0987 | 0.7451 | 0.611* | 0.513 (9) |
H93D | 0.4393 | 0.0632 | 0.7766 | 0.611* | 0.513 (9) |
C94B | 0.409 (4) | 0.089 (6) | 0.712 (5) | 0.50 (5) | 0.513 (9) |
H94C | 0.4144 | 0.1470 | 0.6989 | 0.602* | 0.513 (9) |
H94D | 0.3853 | 0.0954 | 0.7260 | 0.602* | 0.513 (9) |
C95B | 0.401 (3) | 0.016 (10) | 0.675 (2) | 0.49 (5) | 0.513 (9) |
H95C | 0.3807 | 0.0370 | 0.6502 | 0.590* | 0.513 (9) |
H95D | 0.4259 | 0.0021 | 0.6643 | 0.590* | 0.513 (9) |
C90C | 0.283 (3) | −0.122 (5) | 0.526 (4) | 0.41 (4) | 0.513 (9) |
H90E | 0.2991 | −0.1762 | 0.5358 | 0.498* | 0.513 (9) |
H90F | 0.2548 | −0.1357 | 0.5296 | 0.498* | 0.513 (9) |
C91C | 0.284 (3) | −0.101 (7) | 0.478 (3) | 0.39 (4) | 0.513 (9) |
H91E | 0.3033 | −0.1408 | 0.4674 | 0.467* | 0.513 (9) |
H91F | 0.2573 | −0.1108 | 0.4598 | 0.467* | 0.513 (9) |
C92C | 0.297 (2) | −0.003 (8) | 0.474 (2) | 0.39 (4) | 0.513 (9) |
H92E | 0.2945 | 0.0121 | 0.4424 | 0.467* | 0.513 (9) |
H92F | 0.3248 | 0.0045 | 0.4886 | 0.467* | 0.513 (9) |
C93C | 0.271 (3) | 0.063 (6) | 0.495 (4) | 0.43 (4) | 0.513 (9) |
H93E | 0.2426 | 0.0596 | 0.4786 | 0.512* | 0.513 (9) |
H93F | 0.2803 | 0.1247 | 0.4921 | 0.512* | 0.513 (9) |
C94C | 0.272 (4) | 0.040 (7) | 0.544 (4) | 0.44 (4) | 0.513 (9) |
H94E | 0.2445 | 0.0277 | 0.5489 | 0.522* | 0.513 (9) |
H94F | 0.2827 | 0.0917 | 0.5624 | 0.522* | 0.513 (9) |
C95C | 0.299 (3) | −0.043 (9) | 0.556 (2) | 0.42 (4) | 0.513 (9) |
H95E | 0.3263 | −0.0289 | 0.5526 | 0.506* | 0.513 (9) |
H95F | 0.2992 | −0.0586 | 0.5874 | 0.506* | 0.513 (9) |
U11 | U22 | U33 | U12 | U13 | U23 | |
Zn1A | 0.125 (2) | 0.0389 (12) | 0.0763 (17) | −0.0044 (11) | 0.0238 (16) | 0.0051 (9) |
I11A | 0.196 (3) | 0.0708 (9) | 0.0827 (13) | −0.0297 (11) | 0.0070 (12) | −0.0154 (7) |
I12A | 0.162 (2) | 0.0571 (9) | 0.138 (2) | 0.0360 (9) | 0.0728 (16) | 0.0339 (10) |
Zn2A | 0.066 (2) | 0.056 (2) | 0.084 (2) | 0.0090 (14) | −0.022 (2) | −0.0007 (15) |
I21A | 0.1105 (18) | 0.0656 (11) | 0.134 (2) | −0.0166 (9) | −0.0424 (18) | 0.0220 (10) |
I22A | 0.0916 (17) | 0.161 (3) | 0.0886 (15) | 0.0045 (15) | −0.0060 (10) | −0.0391 (15) |
Zn3A | 0.085 (2) | 0.057 (3) | 0.0637 (17) | 0.0201 (14) | −0.0163 (15) | −0.0059 (13) |
I31A | 0.1203 (18) | 0.104 (2) | 0.0778 (11) | 0.0527 (16) | 0.0058 (13) | −0.0037 (10) |
I32A | 0.1078 (16) | 0.0470 (10) | 0.1141 (16) | 0.0061 (9) | −0.0131 (13) | 0.0021 (8) |
Zn1B | 0.270 (11) | 0.039 (2) | 0.186 (9) | −0.015 (4) | 0.134 (8) | 0.002 (4) |
I11B | 0.419 (15) | 0.091 (3) | 0.175 (6) | −0.100 (6) | 0.119 (8) | −0.060 (3) |
I12B | 0.243 (8) | 0.087 (3) | 0.330 (13) | 0.076 (4) | 0.194 (9) | 0.105 (6) |
Zn2B | 0.133 (4) | 0.065 (3) | 0.164 (6) | 0.027 (2) | −0.093 (4) | −0.026 (3) |
I21B | 0.120 (3) | 0.252 (7) | 0.192 (4) | 0.049 (4) | −0.038 (3) | −0.120 (4) |
I22B | 0.251 (4) | 0.0569 (10) | 0.284 (5) | −0.0253 (13) | −0.201 (4) | 0.0248 (17) |
Zn3B | 0.149 (8) | 0.026 (3) | 0.089 (6) | 0.003 (3) | −0.055 (5) | −0.009 (2) |
I31B | 0.136 (4) | 0.068 (2) | 0.109 (4) | 0.025 (2) | −0.044 (3) | −0.0051 (17) |
I32B | 0.200 (7) | 0.048 (2) | 0.173 (6) | −0.030 (3) | −0.089 (5) | 0.021 (2) |
N101 | 0.139 (8) | 0.053 (4) | 0.104 (6) | −0.005 (4) | 0.045 (5) | 0.012 (4) |
C102 | 0.146 (11) | 0.104 (9) | 0.133 (11) | 0.017 (8) | 0.044 (9) | 0.054 (8) |
C103 | 0.115 (9) | 0.122 (10) | 0.128 (10) | 0.011 (8) | 0.033 (8) | 0.055 (9) |
C104 | 0.092 (6) | 0.064 (4) | 0.078 (5) | −0.011 (4) | 0.014 (4) | 0.009 (4) |
C105 | 0.114 (7) | 0.069 (5) | 0.098 (6) | 0.007 (5) | 0.026 (6) | 0.018 (5) |
C106 | 0.126 (9) | 0.088 (7) | 0.124 (9) | 0.017 (6) | 0.056 (8) | 0.018 (7) |
N111 | 0.077 (4) | 0.074 (5) | 0.119 (7) | 0.009 (4) | −0.027 (5) | 0.016 (4) |
C112 | 0.109 (9) | 0.185 (17) | 0.138 (11) | 0.054 (10) | 0.014 (9) | 0.088 (12) |
C113 | 0.109 (8) | 0.135 (11) | 0.125 (9) | 0.050 (8) | 0.027 (7) | 0.064 (9) |
C114 | 0.061 (4) | 0.061 (4) | 0.080 (5) | −0.003 (3) | −0.012 (3) | 0.008 (3) |
C115 | 0.090 (5) | 0.053 (4) | 0.077 (5) | 0.012 (4) | −0.019 (4) | −0.001 (3) |
C116 | 0.086 (5) | 0.068 (5) | 0.087 (5) | 0.004 (4) | −0.017 (4) | −0.011 (4) |
N121 | 0.089 (4) | 0.057 (3) | 0.071 (4) | −0.003 (3) | −0.012 (3) | 0.009 (3) |
C122 | 0.081 (5) | 0.074 (5) | 0.065 (4) | −0.008 (4) | −0.015 (3) | 0.014 (4) |
C123 | 0.063 (4) | 0.059 (4) | 0.068 (4) | −0.008 (3) | −0.016 (3) | 0.003 (3) |
C124 | 0.075 (4) | 0.059 (4) | 0.059 (3) | 0.007 (3) | −0.013 (3) | 0.002 (3) |
C125 | 0.101 (6) | 0.070 (5) | 0.094 (6) | 0.017 (5) | 0.021 (5) | 0.013 (4) |
C126 | 0.107 (7) | 0.071 (5) | 0.088 (5) | 0.021 (5) | 0.018 (5) | 0.021 (5) |
C131 | 0.076 (4) | 0.057 (4) | 0.072 (4) | −0.007 (3) | −0.011 (3) | 0.006 (3) |
N132 | 0.074 (4) | 0.060 (3) | 0.079 (4) | −0.005 (3) | −0.006 (3) | 0.010 (3) |
C133 | 0.067 (4) | 0.053 (3) | 0.069 (4) | −0.009 (3) | −0.014 (3) | 0.009 (3) |
N134 | 0.071 (3) | 0.056 (3) | 0.063 (3) | −0.004 (3) | −0.018 (3) | 0.009 (2) |
C135 | 0.069 (4) | 0.063 (4) | 0.058 (3) | −0.004 (3) | −0.013 (3) | 0.005 (3) |
N136 | 0.079 (4) | 0.059 (3) | 0.069 (3) | −0.010 (3) | −0.009 (3) | 0.008 (3) |
N141 | 0.082 (4) | 0.052 (3) | 0.105 (5) | 0.013 (3) | −0.030 (4) | −0.007 (3) |
C142 | 0.101 (6) | 0.052 (4) | 0.126 (8) | −0.003 (4) | −0.050 (6) | −0.001 (4) |
C143 | 0.095 (6) | 0.046 (4) | 0.126 (7) | 0.006 (4) | −0.048 (6) | 0.012 (4) |
C144 | 0.071 (4) | 0.050 (3) | 0.073 (4) | 0.011 (3) | −0.014 (3) | 0.004 (3) |
C145 | 0.115 (7) | 0.049 (4) | 0.109 (7) | 0.015 (4) | −0.046 (6) | −0.001 (4) |
C146 | 0.107 (7) | 0.066 (5) | 0.116 (7) | 0.019 (5) | −0.053 (6) | −0.007 (5) |
N151 | 0.103 (5) | 0.043 (3) | 0.079 (4) | 0.006 (3) | −0.031 (4) | −0.004 (3) |
C152 | 0.112 (7) | 0.054 (4) | 0.108 (7) | −0.007 (4) | −0.052 (6) | 0.002 (4) |
C153 | 0.105 (6) | 0.043 (3) | 0.109 (7) | −0.006 (4) | −0.037 (5) | 0.009 (4) |
C154 | 0.081 (4) | 0.034 (3) | 0.072 (4) | 0.011 (3) | −0.012 (3) | −0.003 (3) |
C155 | 0.108 (6) | 0.040 (3) | 0.086 (5) | −0.001 (3) | −0.039 (5) | −0.007 (3) |
C156 | 0.111 (6) | 0.043 (3) | 0.091 (5) | 0.010 (4) | −0.037 (5) | −0.002 (3) |
N161 | 0.123 (6) | 0.038 (3) | 0.111 (6) | −0.008 (3) | 0.026 (5) | 0.001 (3) |
C162 | 0.122 (8) | 0.044 (4) | 0.116 (7) | −0.010 (4) | −0.004 (6) | 0.000 (4) |
C163 | 0.120 (8) | 0.053 (4) | 0.096 (6) | −0.005 (4) | −0.012 (5) | 0.006 (4) |
C164 | 0.093 (5) | 0.036 (3) | 0.084 (5) | 0.003 (3) | 0.011 (4) | 0.005 (3) |
C165 | 0.122 (8) | 0.049 (4) | 0.134 (9) | 0.001 (5) | −0.028 (7) | 0.021 (5) |
C166 | 0.129 (9) | 0.055 (5) | 0.157 (11) | 0.017 (6) | −0.008 (8) | 0.032 (6) |
C171 | 0.068 (4) | 0.043 (3) | 0.070 (4) | 0.011 (3) | −0.007 (3) | 0.004 (3) |
N172 | 0.077 (3) | 0.031 (2) | 0.074 (3) | 0.007 (2) | −0.017 (3) | −0.002 (2) |
C173 | 0.071 (4) | 0.035 (3) | 0.068 (4) | 0.009 (2) | −0.007 (3) | −0.002 (2) |
N174 | 0.075 (3) | 0.035 (2) | 0.073 (3) | 0.004 (2) | −0.005 (3) | 0.000 (2) |
C175 | 0.078 (4) | 0.050 (3) | 0.068 (4) | 0.004 (3) | −0.001 (3) | 0.007 (3) |
N176 | 0.083 (4) | 0.042 (3) | 0.073 (3) | 0.008 (3) | −0.006 (3) | 0.004 (2) |
C200 | 0.23 (3) | 0.30 (4) | 0.21 (3) | 0.00 (3) | 0.18 (2) | −0.04 (3) |
C201 | 0.23 (3) | 0.29 (3) | 0.17 (3) | 0.03 (3) | 0.14 (2) | −0.03 (3) |
C202 | 0.24 (4) | 0.31 (4) | 0.21 (3) | 0.03 (3) | 0.15 (3) | −0.01 (3) |
C203 | 0.26 (3) | 0.31 (4) | 0.25 (3) | 0.04 (3) | 0.16 (3) | −0.02 (3) |
C204 | 0.26 (3) | 0.27 (4) | 0.22 (3) | 0.05 (3) | 0.19 (3) | −0.05 (3) |
C205 | 0.25 (4) | 0.28 (4) | 0.21 (3) | 0.03 (3) | 0.18 (3) | −0.02 (3) |
O206 | 0.25 (4) | 0.34 (5) | 0.27 (4) | −0.07 (4) | 0.20 (3) | −0.11 (4) |
O207 | 0.22 (3) | 0.22 (3) | 0.17 (2) | −0.04 (3) | 0.08 (2) | −0.06 (2) |
C208 | 0.25 (4) | 0.16 (4) | 0.12 (2) | 0.04 (4) | 0.08 (3) | 0.02 (3) |
C209 | 0.25 (4) | 0.27 (4) | 0.30 (4) | 0.03 (4) | 0.15 (4) | 0.00 (4) |
O210 | 0.26 (4) | 0.19 (3) | 0.46 (6) | 0.10 (3) | 0.16 (4) | 0.13 (4) |
C400 | 0.18 (3) | 0.20 (3) | 0.24 (3) | 0.00 (3) | 0.03 (3) | −0.04 (3) |
C401 | 0.19 (3) | 0.21 (3) | 0.21 (3) | 0.01 (2) | −0.01 (3) | −0.03 (3) |
C402 | 0.16 (2) | 0.21 (3) | 0.107 (17) | 0.04 (2) | −0.055 (15) | −0.065 (19) |
C403 | 0.18 (3) | 0.22 (3) | 0.21 (3) | −0.03 (3) | −0.01 (2) | −0.01 (3) |
C404 | 0.18 (3) | 0.17 (3) | 0.25 (4) | −0.05 (3) | 0.04 (3) | −0.03 (3) |
C405 | 0.19 (3) | 0.21 (3) | 0.27 (4) | −0.02 (3) | 0.03 (3) | −0.05 (3) |
O406 | 0.16 (2) | 0.26 (4) | 0.15 (2) | −0.02 (2) | 0.034 (17) | 0.01 (2) |
O407 | 0.19 (2) | 0.16 (2) | 0.21 (3) | 0.01 (2) | 0.02 (2) | 0.02 (2) |
C408 | 0.21 (4) | 0.099 (17) | 0.22 (6) | −0.03 (3) | 0.07 (4) | 0.01 (3) |
C409 | 0.20 (4) | 0.24 (4) | 0.25 (4) | −0.03 (3) | −0.04 (3) | 0.01 (4) |
O410 | 0.28 (5) | 0.32 (5) | 0.21 (4) | −0.15 (4) | −0.06 (3) | 0.03 (4) |
C300 | 0.103 (15) | 0.25 (3) | 0.29 (3) | 0.07 (2) | 0.04 (2) | 0.08 (3) |
C301 | 0.15 (2) | 0.22 (3) | 0.30 (3) | 0.04 (2) | 0.04 (2) | 0.09 (3) |
C302 | 0.16 (3) | 0.26 (4) | 0.26 (3) | 0.05 (3) | 0.09 (3) | 0.06 (3) |
C303 | 0.21 (3) | 0.29 (4) | 0.23 (3) | 0.07 (3) | 0.13 (3) | 0.02 (3) |
C304 | 0.21 (3) | 0.30 (4) | 0.26 (3) | 0.08 (3) | 0.10 (3) | 0.05 (3) |
C305 | 0.15 (2) | 0.27 (4) | 0.27 (3) | 0.05 (3) | 0.07 (3) | 0.05 (3) |
O306 | 0.14 (2) | 0.40 (6) | 0.50 (7) | 0.10 (3) | 0.09 (4) | 0.06 (6) |
O307 | 0.129 (18) | 0.18 (3) | 0.37 (4) | 0.041 (18) | 0.06 (2) | 0.12 (3) |
C308 | 0.12 (3) | 0.26 (6) | 0.39 (7) | 0.07 (3) | 0.10 (4) | 0.02 (6) |
C309 | 0.30 (4) | 0.36 (5) | 0.22 (3) | 0.10 (4) | 0.18 (3) | 0.01 (4) |
O310 | 0.48 (7) | 0.40 (5) | 0.43 (7) | 0.16 (4) | 0.15 (6) | −0.03 (4) |
C500 | 0.40 (4) | 0.42 (4) | 0.24 (3) | 0.03 (4) | 0.21 (3) | −0.03 (3) |
C501 | 0.40 (4) | 0.39 (4) | 0.21 (3) | 0.05 (3) | 0.24 (3) | −0.02 (3) |
C502 | 0.37 (4) | 0.41 (4) | 0.27 (3) | 0.07 (3) | 0.26 (3) | −0.02 (3) |
C503 | 0.36 (4) | 0.38 (4) | 0.30 (3) | 0.11 (3) | 0.23 (3) | −0.04 (3) |
C504 | 0.35 (4) | 0.35 (4) | 0.27 (4) | 0.07 (3) | 0.23 (3) | −0.06 (3) |
C505 | 0.37 (4) | 0.37 (4) | 0.24 (3) | 0.08 (4) | 0.22 (3) | −0.07 (3) |
O506 | 0.58 (7) | 0.62 (7) | 0.23 (4) | −0.07 (7) | 0.26 (5) | −0.02 (5) |
O507 | 0.44 (4) | 0.35 (5) | 0.19 (3) | 0.00 (4) | 0.18 (3) | 0.03 (3) |
C508 | 0.43 (7) | 0.26 (6) | 0.11 (3) | −0.10 (6) | 0.04 (4) | 0.03 (4) |
C509 | 0.39 (5) | 0.39 (5) | 0.32 (5) | 0.11 (4) | 0.16 (4) | −0.02 (4) |
O510 | 0.35 (5) | 0.43 (6) | 0.37 (6) | 0.25 (5) | 0.09 (5) | −0.05 (5) |
C90A | 0.53 (6) | 0.53 (6) | 0.44 (6) | −0.03 (5) | 0.12 (5) | −0.01 (5) |
C91A | 0.50 (6) | 0.53 (6) | 0.43 (6) | −0.03 (5) | 0.14 (5) | 0.00 (5) |
C92A | 0.51 (6) | 0.54 (6) | 0.43 (6) | −0.01 (5) | 0.15 (5) | 0.01 (5) |
C93A | 0.52 (6) | 0.57 (6) | 0.43 (6) | 0.01 (5) | 0.15 (5) | 0.01 (5) |
C94A | 0.52 (6) | 0.57 (6) | 0.43 (6) | 0.00 (5) | 0.14 (5) | 0.01 (5) |
C95A | 0.52 (6) | 0.54 (6) | 0.43 (6) | −0.03 (5) | 0.13 (5) | 0.00 (5) |
C90B | 0.49 (6) | 0.42 (6) | 0.49 (6) | 0.03 (5) | 0.09 (5) | 0.00 (5) |
C91B | 0.50 (6) | 0.43 (6) | 0.50 (6) | 0.04 (5) | 0.09 (5) | 0.00 (5) |
C92B | 0.52 (6) | 0.44 (6) | 0.50 (6) | 0.03 (5) | 0.06 (5) | 0.01 (5) |
C93B | 0.53 (6) | 0.47 (6) | 0.51 (6) | 0.03 (5) | 0.05 (5) | 0.00 (5) |
C94B | 0.52 (6) | 0.47 (6) | 0.50 (6) | 0.03 (5) | 0.06 (5) | 0.01 (5) |
C95B | 0.51 (6) | 0.45 (6) | 0.50 (6) | 0.03 (5) | 0.07 (5) | 0.01 (5) |
C90C | 0.33 (4) | 0.45 (6) | 0.45 (5) | 0.03 (4) | 0.05 (4) | 0.03 (5) |
C91C | 0.30 (4) | 0.45 (6) | 0.42 (5) | 0.04 (4) | 0.06 (4) | 0.02 (5) |
C92C | 0.29 (4) | 0.45 (6) | 0.43 (5) | 0.03 (4) | 0.06 (4) | 0.02 (5) |
C93C | 0.34 (5) | 0.48 (6) | 0.44 (5) | 0.01 (4) | 0.04 (4) | 0.03 (5) |
C94C | 0.36 (5) | 0.48 (6) | 0.45 (5) | 0.00 (4) | 0.05 (4) | 0.03 (5) |
C95C | 0.35 (5) | 0.45 (6) | 0.45 (5) | 0.02 (4) | 0.04 (4) | 0.03 (5) |
Zn1A—N101 | 2.075 (11) | O206—H206 | 0.8400 |
Zn1A—N161i | 2.107 (8) | O207—C208 | 1.32 (4) |
Zn1A—I12A | 2.511 (6) | C208—H20A | 0.9800 |
Zn1A—I11A | 2.561 (4) | C208—H20B | 0.9800 |
Zn2A—N141 | 2.036 (10) | C208—H20C | 0.9800 |
Zn2A—N111 | 2.123 (10) | C209—O210 | 1.45 (4) |
Zn2A—I22A | 2.505 (8) | C209—H209 | 0.9500 |
Zn2A—I21A | 2.535 (8) | C400—O406 | 1.36 (3) |
Zn3A—N151 | 2.070 (9) | C400—C401 | 1.3900 |
Zn3A—N121ii | 2.079 (9) | C400—C405 | 1.3900 |
Zn3A—I31A | 2.539 (8) | C401—C402 | 1.3900 |
Zn3A—I32A | 2.567 (8) | C401—O407 | 1.40 (3) |
Zn1B—N101 | 2.022 (14) | C402—C403 | 1.3900 |
Zn1B—N161i | 2.060 (10) | C402—H402 | 0.9500 |
Zn1B—I12B | 2.507 (14) | C403—C404 | 1.3900 |
Zn1B—I11B | 2.571 (13) | C403—C409 | 1.517 (14) |
Zn2B—N111 | 2.019 (12) | C404—C405 | 1.3900 |
Zn2B—N141 | 2.117 (10) | C404—H404 | 0.9500 |
Zn2B—I22B | 2.547 (10) | C405—H405 | 0.9500 |
Zn2B—I21B | 2.569 (13) | O406—H406 | 0.8400 |
Zn3B—N121ii | 2.068 (11) | O407—C408 | 1.32 (4) |
Zn3B—N151 | 2.078 (13) | C408—H40A | 0.9800 |
Zn3B—I32B | 2.451 (17) | C408—H40B | 0.9800 |
Zn3B—I31B | 2.531 (17) | C408—H40C | 0.9800 |
N101—C102 | 1.309 (18) | C409—O410 | 1.45 (4) |
N101—C106 | 1.363 (16) | C409—H409 | 0.9500 |
C102—C103 | 1.38 (2) | C300—O306 | 1.36 (3) |
C102—H102 | 0.9500 | C300—C301 | 1.3900 |
C103—C104 | 1.395 (15) | C300—C305 | 1.3900 |
C103—H103 | 0.9500 | C301—C302 | 1.3900 |
C104—C105 | 1.371 (16) | C301—O307 | 1.40 (3) |
C104—C131 | 1.488 (14) | C302—C303 | 1.3900 |
C105—C106 | 1.349 (17) | C302—H302 | 0.9500 |
C105—H105 | 0.9500 | C303—C304 | 1.3900 |
C106—H106 | 0.9500 | C303—C309 | 1.520 (14) |
N111—C112 | 1.303 (19) | C304—C305 | 1.3900 |
N111—C116 | 1.341 (13) | C304—H304 | 0.9500 |
C112—C113 | 1.37 (2) | C305—H305 | 0.9500 |
C112—H112 | 0.9500 | O306—H306 | 0.8400 |
C113—C114 | 1.381 (13) | O307—C308 | 1.32 (4) |
C113—H113 | 0.9500 | C308—H30A | 0.9800 |
C114—C115 | 1.341 (14) | C308—H30B | 0.9800 |
C114—C133 | 1.460 (12) | C308—H30C | 0.9800 |
C115—C116 | 1.404 (13) | C309—O310 | 1.46 (4) |
C115—H115 | 0.9500 | C309—H309 | 0.9500 |
C116—H116 | 0.9500 | C500—O506 | 1.37 (3) |
N121—C122 | 1.313 (13) | C500—C501 | 1.3900 |
N121—C126 | 1.338 (14) | C500—C505 | 1.3900 |
N121—Zn3Biii | 2.068 (11) | C501—C502 | 1.3900 |
N121—Zn3Aiii | 2.079 (9) | C501—O507 | 1.40 (3) |
C122—C123 | 1.394 (11) | C502—C503 | 1.3900 |
C122—H122 | 0.9500 | C502—H502 | 0.9500 |
C123—C124 | 1.364 (13) | C503—C504 | 1.3900 |
C123—H123 | 0.9500 | C503—C509 | 1.513 (14) |
C124—C125 | 1.368 (13) | C504—C505 | 1.3900 |
C124—C135 | 1.502 (11) | C504—H504 | 0.9500 |
C125—C126 | 1.398 (13) | C505—H505 | 0.9500 |
C125—H125 | 0.9500 | O506—H506 | 0.8400 |
C126—H126 | 0.9500 | O507—C508 | 1.33 (4) |
C131—N136 | 1.323 (10) | C508—H50A | 0.9800 |
C131—N132 | 1.343 (12) | C508—H50B | 0.9800 |
N132—C133 | 1.331 (12) | C508—H50C | 0.9800 |
C133—N134 | 1.338 (10) | C509—O510 | 1.46 (5) |
N134—C135 | 1.318 (12) | C509—H509 | 0.9500 |
C135—N136 | 1.337 (12) | C90A—C95A | 1.54 (2) |
N141—C146 | 1.314 (13) | C90A—C91A | 1.54 (2) |
N141—C142 | 1.339 (11) | C90A—H90A | 0.9900 |
C142—C143 | 1.369 (12) | C90A—H90B | 0.9900 |
C142—H142 | 0.9500 | C91A—C92A | 1.53 (2) |
C143—C144 | 1.361 (11) | C91A—H91A | 0.9900 |
C143—H143 | 0.9500 | C91A—H91B | 0.9900 |
C144—C145 | 1.388 (10) | C92A—C93A | 1.54 (2) |
C144—C171 | 1.475 (10) | C92A—H92A | 0.9900 |
C145—C146 | 1.364 (13) | C92A—H92B | 0.9900 |
C145—H145 | 0.9500 | C93A—C94A | 1.54 (2) |
C146—H146 | 0.9500 | C93A—H93A | 0.9900 |
N151—C156 | 1.325 (12) | C93A—H93B | 0.9900 |
N151—C152 | 1.339 (12) | C94A—C95A | 1.54 (2) |
C152—C153 | 1.380 (12) | C94A—H94A | 0.9900 |
C152—H152 | 0.9500 | C94A—H94B | 0.9900 |
C153—C154 | 1.371 (11) | C95A—H95A | 0.9900 |
C153—H153 | 0.9500 | C95A—H95B | 0.9900 |
C154—C155 | 1.372 (11) | C90B—C95B | 1.54 (2) |
C154—C173 | 1.489 (9) | C90B—C91B | 1.55 (2) |
C155—C156 | 1.394 (11) | C90B—H90C | 0.9900 |
C155—H155 | 0.9500 | C90B—H90D | 0.9900 |
C156—H156 | 0.9500 | C91B—C92B | 1.55 (2) |
N161—C162 | 1.318 (14) | C91B—H91C | 0.9900 |
N161—C166 | 1.330 (17) | C91B—H91D | 0.9900 |
N161—Zn1Biv | 2.060 (10) | C92B—C93B | 1.55 (2) |
N161—Zn1Aiv | 2.107 (8) | C92B—H92C | 0.9900 |
C162—C163 | 1.359 (13) | C92B—H92D | 0.9900 |
C162—H162 | 0.9500 | C93B—C94B | 1.55 (2) |
C163—C164 | 1.383 (14) | C93B—H93C | 0.9900 |
C163—H163 | 0.9500 | C93B—H93D | 0.9900 |
C164—C165 | 1.367 (13) | C94B—C95B | 1.56 (2) |
C164—C175 | 1.499 (10) | C94B—H94C | 0.9900 |
C165—C166 | 1.372 (15) | C94B—H94D | 0.9900 |
C165—H165 | 0.9500 | C95B—H95C | 0.9900 |
C166—H166 | 0.9500 | C95B—H95D | 0.9900 |
C171—N172 | 1.342 (8) | C90C—C91C | 1.53 (2) |
C171—N176 | 1.346 (10) | C90C—C95C | 1.54 (2) |
N172—C173 | 1.345 (9) | C90C—H90E | 0.9900 |
C173—N174 | 1.318 (9) | C90C—H90F | 0.9900 |
N174—C175 | 1.330 (9) | C91C—C92C | 1.53 (2) |
C175—N176 | 1.323 (11) | C91C—H91E | 0.9900 |
C200—O206 | 1.36 (3) | C91C—H91F | 0.9900 |
C200—C201 | 1.3900 | C92C—C93C | 1.54 (2) |
C200—C205 | 1.3900 | C92C—H92E | 0.9900 |
C201—C202 | 1.3900 | C92C—H92F | 0.9900 |
C201—O207 | 1.40 (3) | C93C—C94C | 1.54 (2) |
C202—C203 | 1.3900 | C93C—H93E | 0.9900 |
C202—H202 | 0.9500 | C93C—H93F | 0.9900 |
C203—C204 | 1.3900 | C94C—C95C | 1.54 (2) |
C203—C209 | 1.513 (14) | C94C—H94E | 0.9900 |
C204—C205 | 1.3900 | C94C—H94F | 0.9900 |
C204—H204 | 0.9500 | C95C—H95E | 0.9900 |
C205—H205 | 0.9500 | C95C—H95F | 0.9900 |
N101—Zn1A—N161i | 100.8 (4) | H20A—C208—H20B | 109.5 |
N101—Zn1A—I12A | 104.2 (3) | O207—C208—H20C | 109.5 |
N161i—Zn1A—I12A | 108.5 (4) | H20A—C208—H20C | 109.5 |
N101—Zn1A—I11A | 107.5 (4) | H20B—C208—H20C | 109.5 |
N161i—Zn1A—I11A | 109.3 (3) | O210—C209—C203 | 125 (3) |
I12A—Zn1A—I11A | 124.0 (2) | O210—C209—H209 | 117.5 |
N141—Zn2A—N111 | 99.0 (4) | C203—C209—H209 | 117.5 |
N141—Zn2A—I22A | 107.8 (4) | O406—C400—C401 | 125 (3) |
N111—Zn2A—I22A | 103.3 (4) | O406—C400—C405 | 114 (3) |
N141—Zn2A—I21A | 110.0 (4) | C401—C400—C405 | 120.0 |
N111—Zn2A—I21A | 110.7 (4) | C400—C401—C402 | 120.0 |
I22A—Zn2A—I21A | 123.3 (3) | C400—C401—O407 | 109 (2) |
N151—Zn3A—N121ii | 97.4 (3) | C402—C401—O407 | 128 (2) |
N151—Zn3A—I31A | 107.0 (4) | C403—C402—C401 | 120.0 |
N121ii—Zn3A—I31A | 109.7 (4) | C403—C402—H402 | 120.0 |
N151—Zn3A—I32A | 107.4 (4) | C401—C402—H402 | 120.0 |
N121ii—Zn3A—I32A | 105.2 (4) | C404—C403—C402 | 120.0 |
I31A—Zn3A—I32A | 126.4 (3) | C404—C403—C409 | 114 (2) |
N101—Zn1B—N161i | 104.3 (6) | C402—C403—C409 | 126 (2) |
N101—Zn1B—I12B | 113.8 (7) | C403—C404—C405 | 120.0 |
N161i—Zn1B—I12B | 114.2 (7) | C403—C404—H404 | 120.0 |
N101—Zn1B—I11B | 99.2 (7) | C405—C404—H404 | 120.0 |
N161i—Zn1B—I11B | 99.2 (7) | C404—C405—C400 | 120.0 |
I12B—Zn1B—I11B | 123.4 (5) | C404—C405—H405 | 120.0 |
N111—Zn2B—N141 | 99.8 (5) | C400—C405—H405 | 120.0 |
N111—Zn2B—I22B | 103.8 (5) | C400—O406—H406 | 109.5 |
N141—Zn2B—I22B | 103.6 (4) | C408—O407—C401 | 118 (3) |
N111—Zn2B—I21B | 114.6 (5) | O407—C408—H40A | 109.5 |
N141—Zn2B—I21B | 107.0 (5) | O407—C408—H40B | 109.5 |
I22B—Zn2B—I21B | 124.8 (4) | H40A—C408—H40B | 109.5 |
N121ii—Zn3B—N151 | 97.5 (5) | O407—C408—H40C | 109.5 |
N121ii—Zn3B—I32B | 113.1 (8) | H40A—C408—H40C | 109.5 |
N151—Zn3B—I32B | 111.3 (7) | H40B—C408—H40C | 109.5 |
N121ii—Zn3B—I31B | 106.8 (7) | O410—C409—C403 | 129 (3) |
N151—Zn3B—I31B | 100.8 (7) | O410—C409—H409 | 115.6 |
I32B—Zn3B—I31B | 123.6 (5) | C403—C409—H409 | 115.6 |
C102—N101—C106 | 116.3 (10) | O306—C300—C301 | 129 (3) |
C102—N101—Zn1B | 128.0 (9) | O306—C300—C305 | 111 (3) |
C106—N101—Zn1B | 115.3 (10) | C301—C300—C305 | 120.0 |
C102—N101—Zn1A | 118.7 (8) | C302—C301—C300 | 120.0 |
C106—N101—Zn1A | 124.6 (8) | C302—C301—O307 | 127 (2) |
N101—C102—C103 | 124.5 (12) | C300—C301—O307 | 110 (2) |
N101—C102—H102 | 117.8 | C303—C302—C301 | 120.0 |
C103—C102—H102 | 117.8 | C303—C302—H302 | 120.0 |
C102—C103—C104 | 117.2 (13) | C301—C302—H302 | 120.0 |
C102—C103—H103 | 121.4 | C304—C303—C302 | 120.0 |
C104—C103—H103 | 121.4 | C304—C303—C309 | 114 (2) |
C105—C104—C103 | 119.3 (11) | C302—C303—C309 | 123 (2) |
C105—C104—C131 | 121.1 (8) | C303—C304—C305 | 120.0 |
C103—C104—C131 | 119.6 (10) | C303—C304—H304 | 120.0 |
C106—C105—C104 | 118.5 (10) | C305—C304—H304 | 120.0 |
C106—C105—H105 | 120.8 | C304—C305—C300 | 120.0 |
C104—C105—H105 | 120.8 | C304—C305—H305 | 120.0 |
C105—C106—N101 | 124.2 (12) | C300—C305—H305 | 120.0 |
C105—C106—H106 | 117.9 | C300—O306—H306 | 109.5 |
N101—C106—H106 | 117.9 | C308—O307—C301 | 120 (3) |
C112—N111—C116 | 119.4 (10) | O307—C308—H30A | 109.5 |
C112—N111—Zn2B | 123.2 (8) | O307—C308—H30B | 109.5 |
C116—N111—Zn2B | 117.3 (10) | H30A—C308—H30B | 109.5 |
C112—N111—Zn2A | 113.9 (7) | O307—C308—H30C | 109.5 |
C116—N111—Zn2A | 126.7 (9) | H30A—C308—H30C | 109.5 |
N111—C112—C113 | 122.8 (11) | H30B—C308—H30C | 109.5 |
N111—C112—H112 | 118.6 | O310—C309—C303 | 124 (3) |
C113—C112—H112 | 118.6 | O310—C309—H309 | 118.2 |
C112—C113—C114 | 119.2 (13) | C303—C309—H309 | 118.2 |
C112—C113—H113 | 120.4 | O506—C500—C501 | 128 (3) |
C114—C113—H113 | 120.4 | O506—C500—C505 | 111 (3) |
C115—C114—C113 | 118.3 (9) | C501—C500—C505 | 120.0 |
C115—C114—C133 | 120.9 (7) | C502—C501—C500 | 120.0 |
C113—C114—C133 | 120.7 (10) | C502—C501—O507 | 125 (3) |
C114—C115—C116 | 120.3 (8) | C500—C501—O507 | 114 (3) |
C114—C115—H115 | 119.9 | C501—C502—C503 | 120.0 |
C116—C115—H115 | 119.9 | C501—C502—H502 | 120.0 |
N111—C116—C115 | 120.1 (11) | C503—C502—H502 | 120.0 |
N111—C116—H116 | 120.0 | C502—C503—C504 | 120.0 |
C115—C116—H116 | 120.0 | C502—C503—C509 | 124 (3) |
C122—N121—C126 | 118.7 (7) | C504—C503—C509 | 116 (3) |
C122—N121—Zn3Biii | 128.8 (9) | C505—C504—C503 | 120.0 |
C126—N121—Zn3Biii | 112.1 (8) | C505—C504—H504 | 120.0 |
C122—N121—Zn3Aiii | 122.2 (7) | C503—C504—H504 | 120.0 |
C126—N121—Zn3Aiii | 118.6 (6) | C504—C505—C500 | 120.0 |
N121—C122—C123 | 122.5 (9) | C504—C505—H505 | 120.0 |
N121—C122—H122 | 118.7 | C500—C505—H505 | 120.0 |
C123—C122—H122 | 118.7 | C500—O506—H506 | 109.5 |
C124—C123—C122 | 119.3 (8) | C508—O507—C501 | 119 (3) |
C124—C123—H123 | 120.4 | O507—C508—H50A | 109.5 |
C122—C123—H123 | 120.4 | O507—C508—H50B | 109.5 |
C123—C124—C125 | 118.5 (8) | H50A—C508—H50B | 109.5 |
C123—C124—C135 | 121.9 (7) | O507—C508—H50C | 109.5 |
C125—C124—C135 | 119.5 (9) | H50A—C508—H50C | 109.5 |
C124—C125—C126 | 119.3 (10) | H50B—C508—H50C | 109.5 |
C124—C125—H125 | 120.3 | O510—C509—C503 | 124 (4) |
C126—C125—H125 | 120.3 | O510—C509—H509 | 117.8 |
N121—C126—C125 | 121.5 (9) | C503—C509—H509 | 117.8 |
N121—C126—H126 | 119.2 | C95A—C90A—C91A | 109 (3) |
C125—C126—H126 | 119.2 | C95A—C90A—H90A | 109.8 |
N136—C131—N132 | 124.8 (9) | C91A—C90A—H90A | 109.8 |
N136—C131—C104 | 118.3 (8) | C95A—C90A—H90B | 109.8 |
N132—C131—C104 | 116.9 (7) | C91A—C90A—H90B | 109.8 |
C133—N132—C131 | 114.7 (7) | H90A—C90A—H90B | 108.3 |
N132—C133—N134 | 125.4 (8) | C92A—C91A—C90A | 109 (3) |
N132—C133—C114 | 115.5 (7) | C92A—C91A—H91A | 110.0 |
N134—C133—C114 | 119.1 (8) | C90A—C91A—H91A | 110.0 |
C135—N134—C133 | 114.3 (8) | C92A—C91A—H91B | 110.0 |
N134—C135—N136 | 126.0 (7) | C90A—C91A—H91B | 110.0 |
N134—C135—C124 | 116.9 (8) | H91A—C91A—H91B | 108.3 |
N136—C135—C124 | 117.1 (7) | C91A—C92A—C93A | 110 (3) |
C131—N136—C135 | 114.9 (8) | C91A—C92A—H92A | 109.6 |
C146—N141—C142 | 117.7 (7) | C93A—C92A—H92A | 109.6 |
C146—N141—Zn2A | 126.2 (6) | C91A—C92A—H92B | 109.6 |
C142—N141—Zn2A | 116.1 (6) | C93A—C92A—H92B | 109.6 |
C146—N141—Zn2B | 118.0 (6) | H92A—C92A—H92B | 108.1 |
C142—N141—Zn2B | 123.9 (6) | C92A—C93A—C94A | 112 (3) |
N141—C142—C143 | 122.3 (8) | C92A—C93A—H93A | 109.2 |
N141—C142—H142 | 118.9 | C94A—C93A—H93A | 109.2 |
C143—C142—H142 | 118.9 | C92A—C93A—H93B | 109.2 |
C144—C143—C142 | 119.9 (7) | C94A—C93A—H93B | 109.2 |
C144—C143—H143 | 120.0 | H93A—C93A—H93B | 107.9 |
C142—C143—H143 | 120.0 | C95A—C94A—C93A | 110 (3) |
C143—C144—C145 | 117.6 (7) | C95A—C94A—H94A | 109.6 |
C143—C144—C171 | 120.3 (6) | C93A—C94A—H94A | 109.6 |
C145—C144—C171 | 122.1 (7) | C95A—C94A—H94B | 109.6 |
C146—C145—C144 | 119.0 (8) | C93A—C94A—H94B | 109.6 |
C146—C145—H145 | 120.5 | H94A—C94A—H94B | 108.1 |
C144—C145—H145 | 120.5 | C94A—C95A—C90A | 109 (3) |
N141—C146—C145 | 123.4 (8) | C94A—C95A—H95A | 109.8 |
N141—C146—H146 | 118.3 | C90A—C95A—H95A | 109.8 |
C145—C146—H146 | 118.3 | C94A—C95A—H95B | 109.8 |
C156—N151—C152 | 118.1 (7) | C90A—C95A—H95B | 109.8 |
C156—N151—Zn3A | 123.8 (6) | H95A—C95A—H95B | 108.3 |
C152—N151—Zn3A | 117.7 (6) | C95B—C90B—C91B | 107 (2) |
C156—N151—Zn3B | 120.2 (7) | C95B—C90B—H90C | 110.3 |
C152—N151—Zn3B | 121.7 (6) | C91B—C90B—H90C | 110.3 |
N151—C152—C153 | 122.3 (8) | C95B—C90B—H90D | 110.3 |
N151—C152—H152 | 118.9 | C91B—C90B—H90D | 110.3 |
C153—C152—H152 | 118.9 | H90C—C90B—H90D | 108.5 |
C154—C153—C152 | 119.1 (8) | C92B—C91B—C90B | 109 (3) |
C154—C153—H153 | 120.5 | C92B—C91B—H91C | 109.8 |
C152—C153—H153 | 120.5 | C90B—C91B—H91C | 109.8 |
C153—C154—C155 | 119.5 (7) | C92B—C91B—H91D | 109.8 |
C153—C154—C173 | 118.7 (7) | C90B—C91B—H91D | 109.8 |
C155—C154—C173 | 121.9 (7) | H91C—C91B—H91D | 108.3 |
C154—C155—C156 | 118.0 (7) | C93B—C92B—C91B | 106 (3) |
C154—C155—H155 | 121.0 | C93B—C92B—H92C | 110.5 |
C156—C155—H155 | 121.0 | C91B—C92B—H92C | 110.5 |
N151—C156—C155 | 123.0 (8) | C93B—C92B—H92D | 110.5 |
N151—C156—H156 | 118.5 | C91B—C92B—H92D | 110.5 |
C155—C156—H156 | 118.5 | H92C—C92B—H92D | 108.6 |
C162—N161—C166 | 117.4 (8) | C92B—C93B—C94B | 108 (2) |
C162—N161—Zn1Biv | 131.0 (10) | C92B—C93B—H93C | 110.1 |
C166—N161—Zn1Biv | 111.6 (10) | C94B—C93B—H93C | 110.1 |
C162—N161—Zn1Aiv | 116.9 (7) | C92B—C93B—H93D | 110.1 |
C166—N161—Zn1Aiv | 125.7 (7) | C94B—C93B—H93D | 110.1 |
N161—C162—C163 | 123.7 (10) | H93C—C93B—H93D | 108.4 |
N161—C162—H162 | 118.1 | C93B—C94B—C95B | 108 (3) |
C163—C162—H162 | 118.1 | C93B—C94B—H94C | 110.1 |
C162—C163—C164 | 118.9 (9) | C95B—C94B—H94C | 110.1 |
C162—C163—H163 | 120.6 | C93B—C94B—H94D | 110.1 |
C164—C163—H163 | 120.6 | C95B—C94B—H94D | 110.1 |
C165—C164—C163 | 118.0 (8) | H94C—C94B—H94D | 108.4 |
C165—C164—C175 | 122.1 (8) | C90B—C95B—C94B | 108 (3) |
C163—C164—C175 | 119.9 (7) | C90B—C95B—H95C | 110.2 |
C164—C165—C166 | 119.1 (11) | C94B—C95B—H95C | 110.2 |
C164—C165—H165 | 120.5 | C90B—C95B—H95D | 110.2 |
C166—C165—H165 | 120.5 | C94B—C95B—H95D | 110.2 |
N161—C166—C165 | 122.9 (10) | H95C—C95B—H95D | 108.5 |
N161—C166—H166 | 118.6 | C91C—C90C—C95C | 110 (3) |
C165—C166—H166 | 118.6 | C91C—C90C—H90E | 109.7 |
N172—C171—N176 | 124.4 (6) | C95C—C90C—H90E | 109.7 |
N172—C171—C144 | 115.9 (6) | C91C—C90C—H90F | 109.7 |
N176—C171—C144 | 119.7 (6) | C95C—C90C—H90F | 109.7 |
C171—N172—C173 | 114.5 (6) | H90E—C90C—H90F | 108.2 |
N174—C173—N172 | 125.5 (6) | C92C—C91C—C90C | 110 (3) |
N174—C173—C154 | 117.9 (6) | C92C—C91C—H91E | 109.7 |
N172—C173—C154 | 116.6 (6) | C90C—C91C—H91E | 109.7 |
C173—N174—C175 | 114.9 (6) | C92C—C91C—H91F | 109.7 |
N176—C175—N174 | 125.7 (7) | C90C—C91C—H91F | 109.7 |
N176—C175—C164 | 119.3 (7) | H91E—C91C—H91F | 108.2 |
N174—C175—C164 | 115.0 (7) | C91C—C92C—C93C | 112 (3) |
C175—N176—C171 | 114.9 (6) | C91C—C92C—H92E | 109.1 |
O206—C200—C201 | 130 (3) | C93C—C92C—H92E | 109.1 |
O206—C200—C205 | 110 (3) | C91C—C92C—H92F | 109.1 |
C201—C200—C205 | 120.0 | C93C—C92C—H92F | 109.1 |
C202—C201—C200 | 120.0 | H92E—C92C—H92F | 107.8 |
C202—C201—O207 | 124 (3) | C92C—C93C—C94C | 111 (3) |
C200—C201—O207 | 116 (3) | C92C—C93C—H93E | 109.5 |
C201—C202—C203 | 120.0 | C94C—C93C—H93E | 109.5 |
C201—C202—H202 | 120.0 | C92C—C93C—H93F | 109.5 |
C203—C202—H202 | 120.0 | C94C—C93C—H93F | 109.5 |
C202—C203—C204 | 120.0 | H93E—C93C—H93F | 108.1 |
C202—C203—C209 | 124 (2) | C93C—C94C—C95C | 109 (2) |
C204—C203—C209 | 115 (2) | C93C—C94C—H94E | 109.9 |
C205—C204—C203 | 120.0 | C95C—C94C—H94E | 109.9 |
C205—C204—H204 | 120.0 | C93C—C94C—H94F | 109.9 |
C203—C204—H204 | 120.0 | C95C—C94C—H94F | 109.9 |
C204—C205—C200 | 120.0 | H94E—C94C—H94F | 108.3 |
C204—C205—H205 | 120.0 | C90C—C95C—C94C | 110 (3) |
C200—C205—H205 | 120.0 | C90C—C95C—H95E | 109.6 |
C200—O206—H206 | 109.5 | C94C—C95C—H95E | 109.6 |
C208—O207—C201 | 119 (3) | C90C—C95C—H95F | 109.6 |
O207—C208—H20A | 109.5 | C94C—C95C—H95F | 109.6 |
O207—C208—H20B | 109.5 | H95E—C95C—H95F | 108.1 |
C106—N101—C102—C103 | −1 (3) | C171—N172—C173—C154 | 178.7 (7) |
Zn1B—N101—C102—C103 | −174.1 (15) | C153—C154—C173—N174 | 7.5 (13) |
Zn1A—N101—C102—C103 | 172.7 (15) | C155—C154—C173—N174 | −171.9 (9) |
N101—C102—C103—C104 | 0 (3) | C153—C154—C173—N172 | −171.9 (9) |
C102—C103—C104—C105 | 1 (2) | C155—C154—C173—N172 | 8.7 (13) |
C102—C103—C104—C131 | 179.9 (13) | N172—C173—N174—C175 | −2.9 (13) |
C103—C104—C105—C106 | −0.9 (19) | C154—C173—N174—C175 | 177.8 (8) |
C131—C104—C105—C106 | −179.6 (11) | C173—N174—C175—N176 | 4.5 (14) |
C104—C105—C106—N101 | 0 (2) | C173—N174—C175—C164 | −173.7 (8) |
C102—N101—C106—C105 | 1 (2) | C165—C164—C175—N176 | −3.7 (16) |
Zn1B—N101—C106—C105 | 175.3 (13) | C163—C164—C175—N176 | 178.7 (10) |
Zn1A—N101—C106—C105 | −171.9 (11) | C165—C164—C175—N174 | 174.6 (11) |
C116—N111—C112—C113 | 1 (3) | C163—C164—C175—N174 | −3.0 (14) |
Zn2B—N111—C112—C113 | −175.8 (15) | N174—C175—N176—C171 | −2.2 (14) |
Zn2A—N111—C112—C113 | −177.7 (17) | C164—C175—N176—C171 | 175.9 (8) |
N111—C112—C113—C114 | −1 (3) | N172—C171—N176—C175 | −1.9 (13) |
C112—C113—C114—C115 | 1 (2) | C144—C171—N176—C175 | 177.4 (8) |
C112—C113—C114—C133 | 176.5 (15) | O206—C200—C201—C202 | 174 (3) |
C113—C114—C115—C116 | −0.2 (15) | C205—C200—C201—C202 | 0.0 |
C133—C114—C115—C116 | −176.2 (7) | O206—C200—C201—O207 | −4 (3) |
C112—N111—C116—C115 | −0.3 (17) | C205—C200—C201—O207 | −179 (2) |
Zn2B—N111—C116—C115 | 176.3 (7) | C200—C201—C202—C203 | 0.0 |
Zn2A—N111—C116—C115 | 177.8 (7) | O207—C201—C202—C203 | 179 (3) |
C114—C115—C116—N111 | 0.1 (13) | C201—C202—C203—C204 | 0.0 |
C126—N121—C122—C123 | −2.7 (12) | C201—C202—C203—C209 | 166 (4) |
Zn3Biii—N121—C122—C123 | 169.3 (7) | C202—C203—C204—C205 | 0.0 |
Zn3Aiii—N121—C122—C123 | 168.9 (6) | C209—C203—C204—C205 | −167 (3) |
N121—C122—C123—C124 | 0.5 (11) | C203—C204—C205—C200 | 0.0 |
C122—C123—C124—C125 | 2.6 (11) | O206—C200—C205—C204 | −175 (2) |
C122—C123—C124—C135 | −179.5 (7) | C201—C200—C205—C204 | 0.0 |
C123—C124—C125—C126 | −3.5 (14) | C202—C201—O207—C208 | 0 (5) |
C135—C124—C125—C126 | 178.5 (9) | C200—C201—O207—C208 | 179 (3) |
C122—N121—C126—C125 | 1.8 (15) | C202—C203—C209—O210 | 1 (7) |
Zn3Biii—N121—C126—C125 | −171.6 (10) | C204—C203—C209—O210 | 168 (5) |
Zn3Aiii—N121—C126—C125 | −170.2 (9) | O406—C400—C401—C402 | −170 (4) |
C124—C125—C126—N121 | 1.4 (17) | C405—C400—C401—C402 | 0.0 |
C105—C104—C131—N136 | −11.5 (13) | O406—C400—C401—O407 | −8 (4) |
C103—C104—C131—N136 | 169.9 (11) | C405—C400—C401—O407 | 162 (4) |
C105—C104—C131—N132 | 169.8 (9) | C400—C401—C402—C403 | 0.0 |
C103—C104—C131—N132 | −8.8 (14) | O407—C401—C402—C403 | −159 (5) |
N136—C131—N132—C133 | −0.7 (11) | C401—C402—C403—C404 | 0.0 |
C104—C131—N132—C133 | 177.9 (7) | C401—C402—C403—C409 | −173 (5) |
C131—N132—C133—N134 | 0.6 (10) | C402—C403—C404—C405 | 0.0 |
C131—N132—C133—C114 | −176.4 (6) | C409—C403—C404—C405 | 174 (4) |
C115—C114—C133—N132 | −163.6 (7) | C403—C404—C405—C400 | 0.0 |
C113—C114—C133—N132 | 20.6 (13) | O406—C400—C405—C404 | 171 (4) |
C115—C114—C133—N134 | 19.3 (11) | C401—C400—C405—C404 | 0.0 |
C113—C114—C133—N134 | −156.6 (11) | C400—C401—O407—C408 | −156 (5) |
N132—C133—N134—C135 | −1.0 (10) | C402—C401—O407—C408 | 5 (7) |
C114—C133—N134—C135 | 175.9 (6) | C404—C403—C409—O410 | −172 (6) |
C133—N134—C135—N136 | 1.6 (10) | C402—C403—C409—O410 | 2 (9) |
C133—N134—C135—C124 | −177.0 (6) | O306—C300—C301—C302 | −176 (6) |
C123—C124—C135—N134 | 6.2 (10) | C305—C300—C301—C302 | 0.0 |
C125—C124—C135—N134 | −175.9 (8) | O306—C300—C301—O307 | 19 (6) |
C123—C124—C135—N136 | −172.5 (6) | C305—C300—C301—O307 | −165 (5) |
C125—C124—C135—N136 | 5.4 (11) | C300—C301—C302—C303 | 0.0 |
N132—C131—N136—C135 | 1.2 (11) | O307—C301—C302—C303 | 162 (5) |
C104—C131—N136—C135 | −177.4 (7) | C301—C302—C303—C304 | 0.0 |
N134—C135—N136—C131 | −1.7 (10) | C301—C302—C303—C309 | 159 (4) |
C124—C135—N136—C131 | 176.9 (6) | C302—C303—C304—C305 | 0.0 |
C146—N141—C142—C143 | 1 (2) | C309—C303—C304—C305 | −161 (3) |
Zn2A—N141—C142—C143 | −178.5 (12) | C303—C304—C305—C300 | 0.0 |
Zn2B—N141—C142—C143 | −172.0 (11) | O306—C300—C305—C304 | 177 (5) |
N141—C142—C143—C144 | 1 (2) | C301—C300—C305—C304 | 0.0 |
C142—C143—C144—C145 | −2 (2) | C302—C301—O307—C308 | 13 (9) |
C142—C143—C144—C171 | 177.9 (12) | C300—C301—O307—C308 | 177 (6) |
C143—C144—C145—C146 | 3 (2) | C304—C303—C309—O310 | −33 (6) |
C171—C144—C145—C146 | −177.3 (12) | C302—C303—C309—O310 | 167 (5) |
C142—N141—C146—C145 | 0 (2) | O506—C500—C501—C502 | 171 (4) |
Zn2A—N141—C146—C145 | 179.0 (11) | C505—C500—C501—C502 | 0.0 |
Zn2B—N141—C146—C145 | 173.1 (12) | O506—C500—C501—O507 | 0 (4) |
C144—C145—C146—N141 | −2 (2) | C505—C500—C501—O507 | −171 (3) |
C156—N151—C152—C153 | −2 (2) | C500—C501—C502—C503 | 0.0 |
Zn3A—N151—C152—C153 | −175.2 (11) | O507—C501—C502—C503 | 170 (4) |
Zn3B—N151—C152—C153 | 178.7 (12) | C501—C502—C503—C504 | 0.0 |
N151—C152—C153—C154 | 3 (2) | C501—C502—C503—C509 | −178 (5) |
C152—C153—C154—C155 | −1.2 (18) | C502—C503—C504—C505 | 0.0 |
C152—C153—C154—C173 | 179.4 (11) | C509—C503—C504—C505 | 178 (4) |
C153—C154—C155—C156 | −0.7 (17) | C503—C504—C505—C500 | 0.0 |
C173—C154—C155—C156 | 178.7 (9) | O506—C500—C505—C504 | −172 (4) |
C152—N151—C156—C155 | −0.1 (18) | C501—C500—C505—C504 | 0.0 |
Zn3A—N151—C156—C155 | 172.8 (9) | C502—C501—O507—C508 | −7 (7) |
Zn3B—N151—C156—C155 | 179.3 (10) | C500—C501—O507—C508 | 163 (5) |
C154—C155—C156—N151 | 1.4 (18) | C502—C503—C509—O510 | 31 (11) |
C166—N161—C162—C163 | 1 (2) | C504—C503—C509—O510 | −147 (7) |
Zn1Biv—N161—C162—C163 | 176.6 (11) | C95A—C90A—C91A—C92A | −68 (8) |
Zn1Aiv—N161—C162—C163 | 179.1 (11) | C90A—C91A—C92A—C93A | 15 (15) |
N161—C162—C163—C164 | −1 (2) | C91A—C92A—C93A—C94A | 48 (13) |
C162—C163—C164—C165 | 1.8 (19) | C92A—C93A—C94A—C95A | −61 (9) |
C162—C163—C164—C175 | 179.5 (11) | C93A—C94A—C95A—C90A | 8 (15) |
C163—C164—C165—C166 | −3 (2) | C91A—C90A—C95A—C94A | 54 (12) |
C175—C164—C165—C166 | 179.1 (13) | C95B—C90B—C91B—C92B | −12 (15) |
C162—N161—C166—C165 | −3 (2) | C90B—C91B—C92B—C93B | 70 (8) |
Zn1Biv—N161—C166—C165 | −179.0 (14) | C91B—C92B—C93B—C94B | −56 (12) |
Zn1Aiv—N161—C166—C165 | 179.5 (13) | C92B—C93B—C94B—C95B | −10 (15) |
C164—C165—C166—N161 | 4 (3) | C91B—C90B—C95B—C94B | −56 (12) |
C143—C144—C171—N172 | 3.8 (14) | C93B—C94B—C95B—C90B | 69 (9) |
C145—C144—C171—N172 | −176.1 (10) | C95C—C90C—C91C—C92C | −6 (12) |
C143—C144—C171—N176 | −175.6 (10) | C90C—C91C—C92C—C93C | −53 (9) |
C145—C144—C171—N176 | 4.4 (15) | C91C—C92C—C93C—C94C | 57 (9) |
N176—C171—N172—C173 | 3.3 (13) | C92C—C93C—C94C—C95C | −1 (12) |
C144—C171—N172—C173 | −176.1 (8) | C91C—C90C—C95C—C94C | 62 (8) |
C171—N172—C173—N174 | −0.7 (13) | C93C—C94C—C95C—C90C | −58 (9) |
Symmetry codes: (i) x+1/2, y+1/2, z; (ii) x−1/2, −y+1/2, z−1/2; (iii) x+1/2, −y+1/2, z+1/2; (iv) x−1/2, y−1/2, z. |
D—H···A | D—H | H···A | D···A | D—H···A |
C106—H106···I12A | 0.95 | 3.10 | 3.731 (13) | 125 |
C106—H106···I12B | 0.95 | 3.13 | 3.793 (15) | 129 |
C106—H106···O210v | 0.95 | 2.53 | 3.25 (4) | 132 |
C112—H112···O410vi | 0.95 | 2.18 | 3.05 (4) | 151 |
C116—H116···I22A | 0.95 | 3.17 | 3.763 (12) | 122 |
C116—H116···I21B | 0.95 | 3.21 | 3.877 (13) | 129 |
C122—H122···I31Aiii | 0.95 | 3.24 | 3.879 (9) | 126 |
C126—H126···I32Aiii | 0.95 | 3.15 | 3.765 (10) | 124 |
C126—H126···I32Biii | 0.95 | 3.14 | 3.793 (11) | 127 |
C142—H142···I21A | 0.95 | 3.15 | 3.778 (10) | 125 |
C142—H142···I12Bvii | 0.95 | 3.06 | 3.753 (12) | 131 |
C142—H142···I22B | 0.95 | 3.24 | 3.820 (9) | 121 |
C143—H143···I12Avii | 0.95 | 3.09 | 3.828 (8) | 136 |
C143—H143···I12Bvii | 0.95 | 3.24 | 3.836 (9) | 122 |
C146—H146···I32Aviii | 0.95 | 3.07 | 3.856 (9) | 142 |
C146—H146···I32Bviii | 0.95 | 2.99 | 3.772 (11) | 141 |
C156—H156···I11Avii | 0.95 | 3.21 | 3.834 (9) | 125 |
C156—H156···I11Bvii | 0.95 | 2.96 | 3.601 (11) | 126 |
C156—H156···I32B | 0.95 | 3.32 | 3.889 (12) | 121 |
C162—H162···I11Aiv | 0.95 | 3.09 | 3.786 (10) | 131 |
C162—H162···I11Biv | 0.95 | 3.18 | 3.732 (10) | 119 |
C162—H162···O406viii | 0.95 | 2.64 | 3.52 (4) | 155 |
C162—H162···O410iv | 0.95 | 2.42 | 3.17 (5) | 136 |
C166—H166···I12Biv | 0.95 | 3.15 | 3.814 (11) | 129 |
C205—H205···O310ix | 0.95 | 2.26 | 2.94 (8) | 128 |
O206—H206···O510x | 0.84 | 2.56 | 3.39 (9) | 169 |
C302—H302···I22Aix | 0.95 | 3.13 | 3.75 (3) | 124 |
C305—H305···I32Aviii | 0.95 | 3.25 | 4.19 (3) | 170 |
O306—H306···I21Axi | 0.84 | 2.83 | 3.58 (5) | 149 |
C308—H30A···I22Axi | 0.98 | 3.30 | 4.18 (5) | 150 |
C308—H30C···O210xii | 0.98 | 2.52 | 3.01 (7) | 111 |
O506—H506···O310ix | 0.84 | 2.51 | 2.92 (9) | 111 |
O506—H506···O507 | 0.84 | 2.41 | 2.81 (6) | 110 |
C509—H509···I31Aiii | 0.95 | 2.55 | 3.48 (6) | 170 |
Symmetry codes: (iii) x+1/2, −y+1/2, z+1/2; (iv) x−1/2, y−1/2, z; (v) −x+1, −y, −z+1; (vi) −x+1, y, −z+1/2; (vii) x−1/2, y+1/2, z; (viii) −x+1/2, y−1/2, −z+1/2; (ix) −x+1/2, −y+1/2, −z+1; (x) −x+1, y, −z+3/2; (xi) x, y−1, z; (xii) −x+1/2, −y−1/2, −z+1. |
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