Accurate and efficient representation of intra­molecular energy in ab initio generation of crystal structures. I. Adaptive local approximate models

The global search stage of crystal structure prediction (CSP) methods requires a fine balance between accuracy and computational cost, particularly for the study of large flexible molecules. A major improvement in the accuracy and cost of the intramolecular energy function used in the CrystalPredictor II [Habgood et al. (2015). J. Chem. Theory Comput. 11, 1957–1969] program is presented, where the most efficient use of computational effort is ensured via the use of adaptive local approximate model (LAM) placement. The entire search space of the relevant molecule's conformations is initially evaluated using a coarse, low accuracy grid. Additional LAM points are then placed at appropriate points determined via an automated process, aiming to minimize the computational effort expended in high-energy regions whilst maximizing the accuracy in low-energy regions. As the size, complexity and flexibility of molecules increase, the reduction in computational cost becomes marked. This improvement is illustrated with energy calculations for benzoic acid and the ROY molecule, and a CSP study of molecule (XXVI) from the sixth blind test [Reilly et al. (2016). Acta Cryst. B72, 439–459], which is challenging due to its size and flexibility. Its known experimental form is successfully predicted as the global minimum. The computational cost of the study is tractable without the need to make unphysical simplifying assumptions.

1. Introduction

The primary aim of crystal structure prediction (CSP) techniques is to produce a ranked list of all the potential crystal structures for a molecule or set of molecules. Because of the significant effect that crystal structure has on solid-state properties, such as colour, solubility and hygroscopicity, such a ranked list offers a wealth of information and many opportunities to improve the development of new crystalline materials (Price et al., 2016; Neumann et al., 2015). In the case of the pharmaceutical industry, the appearance of a new or unexpected form or polymorph can have major legal and economic ramifications, particularly if solubility/bioavailability are affected, as illustrated by the cases of the appearance of Ritonavir form II (Chemburkar et al., 2000) and the Zantac litigation (Seddon, 1999). Furthermore, the ability to tune a molecule's solid-state properties through predictive approaches would be very useful to industries that rely on crystalline materials. Therefore, significant benefits are offered by the possibility of predicting a molecule's crystal structure(s), especially when this is possible via ab initio techniques that rely only on molecular structure information.

Whilst a relatively new field, CSP methods for organic molecules have undergone considerable improvements over the past few years, as seen in the increasing size and complexity of molecular targets in the blind tests organized by the Cambridge Crystallographic Data Centre, as well as the increasing level of success achieved in the tests (Day et al., 2005, 2009; Bardwell et al., 2011; Motherwell et al., 2002; Lommerse et al., 2000). The targets that CSP groups are being asked to investigate as a matter of routine are becoming more industrially relevant, with larger, more flexible molecules that could be seen as drug analogues now being considered. Indeed, in the case of molecule (XXIII) in the sixth blind test (Reilly et al., 2016), the target represents a former drug candidate for the treatment of Alzheimer's disease. All the targets were chosen so as to present challenges that test the theories and computational capabilities currently available.

1.1. Global search in CSP

The central tenet of CSP is that the crystal structures that are most likely to form will be low-energy minima on the free-energy surface, with respect to structural variables, namely: cell lengths and angles, the molecular position and orientation, and the molecule's internal degrees of freedom (Pantelides et al., 2014; Brandenburg & Grimme, 2014; Woodley & Catlow, 2008; Price, 2008; Cruz-Cabeza et al., 2015). Thermodynamically, the most stable crystal structure (at given temperature and pressure) is the global minimum on the Gibbs free-energy surface; however, given the cost inherent in free-energy calculations and the comparatively small energetic contributions arising from entropic effects, most CSP methods use lattice energy/enthalpy rather than free energy in order to rank the predicted crystal structures.

A major factor in successfully identifying all likely polymorphs is the trade-off made between the accuracy of the model used to describe the differences in energy between a molecule's possible structures (often less than 5 kJ mol⁻¹), and the extent of the search for low-energy minima across the entire free-energy surface. In view of this, most CSP techniques use a broadly two-stage methodology: a first-stage global search that is used to search for low-energy structures on the lattice energy surface using a relatively low-cost, less accurate lattice energy model; and a second-stage refinement that takes the most promising structures from the first stage and re-ranks them via local energy minimization, using a more accurate and computationally demanding lattice energy model. All the successful predictions in the sixth blind test (Reilly et al., 2016) used some variant of this multi-stage methodology.

In order to identify all potential low-energy polymorphs, the first stage must perform an extensive search (typically involving hundred of thousands of points) of the lattice energy surface over sufficiently wide ranges of the lattice energy model variables (cell lengths and angles, conformational degrees of freedom etc.); therefore, the efficiency of the lattice energy model is very important. Moreover, since only a relatively small proportion (typically a few hundreds) of the lowest-energy structures identified will be passed for refinement to the second stage, the lattice energy model employed by the first stage also needs to be sufficiently accurate not to exclude any potential polymorphs from further consideration.

Overall, achieving the right trade-off between the efficiency and accuracy of the first-stage lattice energy model is a key challenge for CSP. If the accuracy of the lattice energy model can be increased at moderate computational cost, the risk of missing low-energy structures can be decreased. Furthermore, the cost of the second stage can be reduced significantly as increased confidence in the ranked list of structures generated in the first stage typically allows a decrease in the number of structures that must be taken through to the computationally intensive refinement stage, opening the possibility for the latter to employ even higher-accuracy lattice energy models.

This paper focuses on significantly improving the efficiency of the global search stage via improvements to the CrystalPredictor algorithm (Karamertzanis & Pantelides, 2007, 2005; Habgood et al., 2015), which has been used extensively in blind tests and in a variety of CSP applications (see, for example, Bardwell et al., 2011; Day et al., 2009; Braun et al., 2013, 2014, 2016; Vasileiadis et al., 2012; Eddleston et al., 2015; Uzoh et al., 2012).

Before describing specific advances, we give a brief overview of the algorithm to the extent necessary for the purposes of this paper.

1.2. The CrystalPredictor algorithm

The CrystalPredictor algorithm (Karamertzanis & Pantelides, 2007, 2005; Habgood et al., 2015) is a global search algorithm based on a large number of gradient-based local minimizations starting from crystal structures generated by a Sobol sequence (Sobol, 1967), a low-discrepancy technique that ensures the best coverage of the space of the variables that uniquely define a crystal structure.

The original version of the algorithm CrystalPredictor I (Karamertzanis & Pantelides, 2007, 2005) was used successfully in several CSP studies to produce initial ranked lists of crystal structures. However, in order to ensure that all experimentally known structures are identified by the CSP, it was often found to be necessary to refine the 1000 to 1500 lowest-energy structures in these initial lists, which resulted in very significant computational costs (see, for example, Vasileiadis et al., 2012, 2015).

The above issue with CrystalPredictor I was partly caused by the insufficiently accurate description of the effects of molecular conformation on both the intramolecular and intermolecular contributions to the lattice energy. This realisation led to an improved version of the algorithm, CrystalPredictor II (Habgood et al., 2015), using a more accurate energy function that utilizes local approximate models (LAMs; Kazantsev et al., 2010). LAMs allow the efficient and accurate calculation of intramolecular energy as a function of flexible torsion angles (`independent' conformational degrees of freedom, ). Moreover, LAMs also allow the values of those degrees of freedom that are not explicitly treated as flexible in the minimization (the `dependent' degrees of freedom, , including bond lengths, bond angles and any torsion angles that are not included in ) to be determined as functions of the independent conformational degrees of freedom, .

CrystalPredictor assumes that the lattice energy of a crystal is given as a function of the cell lengths and angles, collectively denoted as X, as well as the positions and orientations of the molecules in the asymmetric unit, collectively denoted as β, and the molecules' independent conformational degrees of freedom, . The optimization then seeks to minimize a lattice energy function, U^latt of the form

where the intermolecular energy is separated into (a) an electrostatic term, , evaluated by the Coulombic attraction between atom centres, based on point charges obtained using isolated molecule ab initio calculations, and (b) a repulsion/dispersion term, , described by Buckingham potentials whose parameters have been fitted to experimental data, typically the FIT potential (Cox et al., 1981; Williams, 1984; Coombes et al., 1996). We note that both U^e and U^rd are functions of molecular conformation as it affects intermolecular distances. In general, the electronic charge distribution within the molecule is also a function of molecular conformation, and therefore the atomic charges used in U^e may also depend on .

The intramolecular energy contribution, is given by

where is the intramolecular energy of an isolated molecule at conformation and U^gas is the minimum energy of the unconstrained isolated molecule (i.e. in vacuo, with all internal degrees of freedom allowed to vary). To avoid expensive repeated ab initio calculations for the evaluation of the terms and U^e during the global search, a set of reference calculations at values of the on a regular grid are performed before the start of the global search, and are subsequently used in CrystalPredictor to obtain a low-cost approximation of these energies at any point. The two versions of CrystalPredictor differ in how the approximation is constructed. In CrystalPredictor II, the intramolecular energy at some value of the independent conformational degrees of freedom is calculated from the LAM with the closest matching conformation, , on the grid using an approximation of the form

whilst the set of dependent degrees of freedom is obtained by a linear approximation of the form

where the matrices A and C and the vector b are given by (Kazantsev et al., 2011)

The variation of point charges with conformation is neglected in CrystalPredictor II, so that the point charges used to evaluate are taken as those at , i.e. = .

The global search domain in terms of independent conformational degrees of freedom can be denoted as , where n is the total number of independent conformational degrees of freedom and and , , are selected to include all areas of practical interest, typically where is below 20 to 30 kJ mol⁻¹. LAMs are calculated at grid points whose location depends on the size of the search domain and a user-specified grid spacing . The conformational space is therefore partitioned into hyper-rectangles of the form

The LAM validity range, , needs to be small enough to ensure that expressions (3) and (4) provide sufficiently good approximations for the intramolecular energy and dependent degrees of freedom within a certain conformational distance from .

The adoption of a regular LAM grid has been found to be effective in CSP for several molecules, such as β-D-glucose, ROY and a pharmaceutical compound, BMS-488043 (Habgood et al., 2015). However, the number of LAM points needed to achieve a desired coverage grows exponentially with the number of degrees of freedom. For highly flexible molecules, where the number of independent conformational degrees of freedom is large, and the range of flexibility, [, ], to be searched is wide, the number of LAMs to be calculated incurs a high computational cost. In such cases, the choice of an appropriate has a significant impact on both the accuracy and computational cost, and its determination requires substantial analysis of the molecule of interest prior to computing the grid points.

1.3. Aims

In this paper we propose improvements to the algorithm that address the issues identified above, leading to reduced computational cost and improved accuracy. In particular, we seek to achieve this by introducing an adaptive LAM implementation so that the LAM points no longer need to be placed on a regular grid.

A motivating example for the development of an improved algorithm is introduced in §2, based on molecule (XXVI) from the sixth blind test (Reilly et al., 2016). The adaptive LAM placement algorithm is described in §3, and the reduction in computational cost that it offers is analysed. Finally, in §4, we revisit the motivating example, applying to it the improved CrystalPredictor II algorithm in the context of a complete CSP study of molecule (XXVI) from the sixth blind test.

2. Motivating example: molecule (XXVI) of the sixth blind test

The recent blind test on crystal structure prediction methods, organized by the Cambridge Crystallographic Data Centre, sought to evaluate the capabilities of current computational methods in predicting the crystal structures of organic molecules. Five targets were chosen, representing challenges to the crystal structure prediction community. The two versions of CrystalPredictor were deployed by two of the participating groups, in combination with CrystalOptimizer, to identify Z′ = 1 structures. This approach resulted in the identification of the known experimental structures within the predicted energy landscapes in most cases. However, in the case of molecule (XXVI), shown in Fig. 1, the multiple flexible torsion angles present particular difficulties, which are discussed here and motivate the development of an improved version of CrystalPredictor II.

Figure 1 Molecular diagram of molecule (XXVI) and independent degrees of freedom.

Molecule (XXVI) contains the common 1,1′-binaphthalene fragment, which can feature axial chirality, although no chiral precursors were present in the synthesis. As reported by Reilly et al. (2016), there are currently two known pure experimental forms: form (1) is a Z′ = 1 structure crystallized in the space group, while form (11) is a structure discovered through polymorph screening by Johnson Matthey (Pharmorphix), after the conclusion of the blind test, for which no structural data are currently available. In addition, there are nine reported solvates. Unusually for 1,1′-binaphthalene-based molecules, one O atom is unsatisfied in terms of hydrogen bonds, and the angles and torsions in the amide group and phenyl rings are somewhat outside expected ranges. This is a result of the bulkiness of the 1,1′-binaphthalene and phenyl groups, as well as the internal hydrogen bond occurring between the chlorine in one half of the molecule, and the amide group in the opposite half. The number and unusual values of the independent degrees of freedom, as well as its sheer size, contribute to the difficulties posed by this molecule.

In the sixth blind test (Reilly et al., 2016), the use of CrystalPredictor I and CrystalOptimizer by the Price et al. group successfully led to the identification of form (1) as the lowest energy structure in the final landscape. The use of CrystalPredictor I, however, required making severe assumptions on flexibility to limit the computational cost; as is usually done with CrystalPredictor I when there are many flexible degrees of freedom, the flexible torsion angles were divided into three groups (group 1 containing T1, group 2 containing T3–5, and group 3 containing T7). This approach has been successful in other investigations (Vasileiadis et al., 2012) and relies on the assumption that flexible torsions in distinct parts of the molecule can rotate independently, with their effect on being largely unaffected by the values of the flexible torsions in the other torsion groups. However, in the case of molecule (XXVI), since the benzene groups that rotate in the different halves of the molecule are in close proximity to each other, such an assumption may not be fully justified in this case. The loss of accuracy arising from this treatment was acknowledged by the Price et al. team and was countered by applying the second-stage refinement to a wider than usual range of the low-energy crystal structures predicted in the CrystalPredictor I landscape. More specifically, a single iteration of CrystalOptimizer was applied to each of the 9400 structures identified by CrystalPredictor I within 40 kJ mol⁻¹ of the global minimum, thereby resulting in re-ranking of the structures. The full CrystalOptimizer calculation was then performed for the 1322 lowest-energy structures. Although in this case the experimental form was successfully identified, this decomposition approach is not generally applicable to all molecules, and a more accurate method of covering the conformational space is needed (see Habgood et al., 2015) for a more complete discussion).

Our research group's submission for molecule (XXVI) made use of CrystalPredictor II, with all seven torsional angles shown in Fig. 1 being treated as independent degrees of freedom, . The domain of each angle that was deemed to be relevant for CSP purposes was initially decided by analysis of crystal structures in the Cambridge Structure Database (CSD) and the results of one-dimensional scans through each independent degree of freedom. A LAM validity range of ±15° was used for all torsional angles, resulting in a grid comprising 2592 LAM points (see Table 1). The computation of the latter at the HF/6-31G(d,p) level of theory required approximately 200 000 CPU h [typically on Intel(R) Xeon(R) CPU E5-2660 v2 running at 2.20 GHz].

Table 1
Independent conformational degrees of freedom considered for molecule (XXVI) by our group during the sixth blind test

The experimental values are the reported values of the torsions in form (1) (Reilly et al., 2016) and were not available to us during the blind test. The bold experimental value indicates that this torsion lies outside the specified search space.

Independent degree of	LAM regular grid			Experimental value in form (1) (°)
freedom, (cf. Fig. 1)	Search domain (°)	Spacing Δθ (°)	No. of grid points	(not available during the blind test)
T1	[0, 360]	±15	12	215.76
T2	[165, 195]	±15	1	181.26
T3	[95, 185]	±15	3	163.34
T4	[55, 115]	±15	2	78.47
T5	[95, 185]	±15	3	222.46
T6	[165, 195]	±15	1	185.06
T7	[0, 360]	±15	12	301.872

Our normal practice in the applications of CrystalPredictor II is to also evaluate the intramolecular energies at the edges of the search space; if these are found to be lower than a user-specified threshold (typically 20–30 kJ mol⁻¹), the search space is expanded. In the case of molecule (XXVI), this investigation identified energies lower than 10 kJ mol⁻¹ on the boundaries of the domains for torsions T3 and T5, and therefore these domains would normally have to be expanded quite significantly. However, a larger regular grid with the domain of the two key torsions extended by the necessary 120° would involve 11 858 LAMs, and their construction would require approximately 910 000 CPU h. As this was impracticable within the time constraints of the blind test, it was decided not to extend the search beyond the domains indicated in Table 1.

As indicated in Table 1, the experimental value for the torsion angle T5 is 222.46°, which unfortunately lies outside the search domain [95°, 185°]. As a result, our search failed to identify form (1) of molecule (XXVI). This illustrates the importance of developing new techniques that would allow large conformational spaces to be covered efficiently by LAMs, which in turn provides the motivation for the present work.

3. An algorithm for adaptive LAM placement

This section presents an adaptive algorithm that automatically positions LAMs at points in the search domain of the independent degrees of freedom, where necessary to ensure the required degree of accuracy. Firstly, the revised algorithm for generating new LAMs is summarized in §3.1, with examples of its implementation given in §§3.2 and 3.3.

3.1. Adaptive generation of LAMs

The basic idea of the adaptive LAM placement algorithm proposed in this paper is to take an existing set of LAMs placed over the search domain of the independent conformational degrees of freedom , and to try to identify a point at which these LAMs may not attain the required accuracy. If such a point is found, then a new LAM is then generated at that point. The procedure is repeated until no new point is found to be necessary.

Establishing the exact error of the approximation provided by a LAM at a particular point would require performing the corresponding quantum mechanical calculation and comparing its results with the LAM predictions. As this would defeat the purpose of an efficient LAM placement algorithm, we choose to use an approximate criterion based on the difference in the predictions at a point between two neighbouring LAMs.

In particular, we assume that the maximum discrepancy between the predictions of two LAMs generated at points . and . respectively, is likely to occur around the mid-point . Using equation (3), we can then easily compute the quantities using the two LAMs. If we denote these by and , then a new LAM is generated at point only if these quantities differ by more than a certain specified threshold, , in absolute value, i.e.

However, before deciding whether to generate a new LAM at M, there are two additional conditions we need to consider. First, it is unnecessary to generate a LAM at point M if the latter is unlikely to be inside the region which would be relevant for the purposes of CSP, i.e. if exceeds a given threshold, . Of course, the exact value of is not known, but it can be approximated by the values obtained by the two LAMs. Conservatively, we choose to consider the lower of these two values; therefore, another necessary criterion for a LAM to be generated at point M is

A second consideration that needs to be taken into account is that the above reasoning is valid only if the LAMs A and B are indeed those nearest to point M. If there exists a third LAM C which is nearer to M than either A or B, then of course the accuracy of the approximations provided by the LAMs at A and B at point M is irrelevant: neither of those would be used during the search to determine the quantity . Therefore, a third necessary criterion for a LAM to be generated at point M is

For each and every existing LAM k other than A and B, where the norm is the Euclidean norm in conformational space.

The above ideas provide the basis of the new adaptive algorithm for LAM generation. Given any set of LAMs, we consider each and every pair (A, B), determine its midpoint M, and test criteria (9)–(11). If all of those are found to be true, then a new LAM is generated at point M, and the procedure is repeated until no more new LAMs are found to be necessary.

In our current implementation, the algorithmic parameters and are set by default at 1 and 20 kJ mol⁻¹, respectively. Using a smaller value of leads to increased consistency between LAMs, but also results in the addition of a greater number of LAM points and hence higher computational cost. We have found the value of 1 kJ mol⁻¹ to give an appropriate balance between cost and consistency. The default value of is chosen based on the assessment of Thompson & Day (2014) of the maximum energetic cost of molecular distortion away from gas phase conformation in naturally occurring polymorphs. Here, using a larger value of increases the reliability of the LAMs for higher-energy conformations, but this again comes at the cost of adding more LAMs. The norm in criterion (11) is based on the Euclidean distance

The initial set of LAMs is constructed over a relatively coarse regular grid which is then subsequently refined according to the algorithm presented here, resulting in a complete set of LAMs prior to the start of the global search. A flowchart describing this process is provided in the supporting information. As in the previous implementation of CrystalPredictor II (Habgood et al., 2015), during the search, equations (3) and (4) are applied using the LAM that is nearest, in the Euclidean distance sense, to the current point .

3.2. Illustrative example 1: benzoic acid

In order to better understand the concept of adaptive LAM placement, we first consider a molecule with a single independent degree of freedom, namely benzoic acid (see Fig. 2). The chemically relevant domain for torsion angle T1 is initially covered by four LAMs based at the points T1 = −90, −30, +30 and +90°, at the M06/6-31G(d,p) level of theory.

Figure 2 Molecular diagram and degree of freedom T1 for benzoic acid, at T1 = 0.

As can be seen in Fig. 3(a), there is clearly a significant mismatch (9.2 kJ mol⁻¹) in the intramolecular energy contribution predicted by adjacent LAMs at T1 = ± 60°. This can be corrected by inserting two LAMS at these positions, as illustrated in Fig. 3(b). On the other hand, there is no such mismatch at the boundary between the original second and third LAMs at T1 = 0°, and therefore no new LAM needs to be inserted there. This consistency check, in which different LAM predictions are compared to each other, ensures that the intramolecular energy is described consistently by the LAMs at the given boundary. It does not, however, guarantee that that ab initio accuracy is achieved, although we note that LAMs have been shown to represent ab initio results very well in their locality (Kazantsev et al., 2011). In the case of a symmetric molecule such as benzoic acid, the consistency of the LAMs at T1 = 0° could be attributed to the symmetric placement of LAM points and does not imply agreement with the ab initio energy value. This could be addressed through the manual addition of LAMs by the user to break symmetry where appropriate.

Figure 3 Intramolecular energy for benzoic acid based on one-dimensional LAMs. (a) Initial regular grid and (b) final LAM placement. Crosses represent LAMs on the initial regular grid, circles LAMs added to eliminate mismatch between adjacent LAMs.

Overall, achieving the same level of accuracy with a regular grid would require a grid spacing of = ± 15°, i.e. 7 LAMs overall (starting with one based at T1 = −90°), as opposed to the 6 LAMs shown in Fig. 3(b). Whilst only a small saving is achievable in this simple case, much more marked efficiencies can be achieved for molecules involving multiple independent degrees of freedom, as illustrated by the next example.

3.3. Illustrative example 2: the ROY molecule

The adaptive algorithm is further illustrated for the ROY molecule (5-methyl-2-[(2-nitrophenyl)­amino]-3-thiophenecarbonitrile) (Yu, 2010), which is considered here to involve two independent conformational degrees of freedom, T1 and T2, as shown in Fig. 4. These two degrees of freedom have broad ranges of flexibility, with T1 and T2 , but within this overall conformational space there are large regions that are characterized by high intramolecular energy which are unlikely to be of relevance to CSP.

Figure 4 Molecular diagram and the two independent conformational degrees of freedom considered for 5-methyl-2-[(2-nitrophenyl)­amino]-3-thiophenecarbonitrile (ROY).

Starting with an initial uniform grid generated with = ±20° and comprising 20 LAMs, at the B3LYP/6-31G(d,p) level of theory, the application of the LAM generation algorithm results in the final set of 41 LAMs shown in Fig. 5(b). The minimum spacing between these LAMs is 14°; a regular grid constructed over the original domain would require about 163 LAMs to achieve the same minimum spacing ( ≃ ±7°). However, many of these LAMs would be unnecessary: for example, we note that the adaptive algorithm does not introduce any new LAM points in the region . Fig. 5(b) also shows the positions of the six known experimental forms of ROY (Yu, 2010). This demonstrates that the algorithm does indeed focus computational effort on relevant areas of conformational space.

Figure 5 LAM placements for ROY. (a) Initial regular grid (20 LAMs), with = ±20°. (b) Final LAM set (41 LAMs) derived by adaptive LAM placement algorithm. Crosses represent LAMs in the initial regular grid, circles LAMs added by adaptive placement algorithm; triangles show the positions of experimentally known conformations.

The intramolecular energy predictions by the original and final sets of LAMs are shown in Figs. 6(a) and (b), respectively. It is clear that the low conformational energy regions are not rectangular, i.e. there is significant interaction between the two torsional angles. It can also be seen that the adaptive LAM placement leads to a smoother intramolecular energy surface in these key regions.

Figure 6 Intramolecular energy (in kJ mol^−1) as predicted by LAMs in 0.5° scan across conformational space; (a) under a regular coarse grid (Δθ = ±20°), (b) using the adaptive LAM placement of Fig. 5(b). Crosses represent regular LAMs, circles non-uniform/adaptive LAMs and (c) Ab initio intramolecular energy based on a 5° scan.

The intramolecular energy contribution is also computed ab initio over the same range of degrees of freedom at 5° increments and shown in Fig. 6(c). Visual comparison of the three energy landscapes show that key qualitative features are captured by both LAM-based approximations. A more quantitative comparison is presented in Figs. 7(a) and (b), where the differences between the LAM approximation and the ab initio energies are computed at 5° intervals. The average absolute deviation for the regular coarse grid scheme is 0.75 kJ mol⁻¹, while for the adaptive scheme it is 0.56 kJ mol⁻¹. More importantly, it is evident that with the regular grid, there are many areas in which the error is more than 5 kJ mol⁻¹, particularly at the edges of LAM validity. This can lead to the generation of a low-accuracy energy landscape during the global search, in which some structures are found to have unrealistically low or high lattice energy. Finally, it can be seen that in the areas surrounding the experimental structures (black triangles), improved accuracy is achieved.

Figure 7 Absolute difference between ab initio and LAM predicted intramolecular energies (kJ mol^−1) based on a 5° scan, with LAMs computed based on (a) the coarse regular grid of Fig. 5(a). (b) The adaptive scheme of Fig. 5(b). The black triangles represent experimental conformations.

4. CSP investigation of molecule (XXVI)

The proposed algorithm is now applied to molecule (XXVI) from the sixth blind test (cf. §2). As shown in Fig. 1, the molecule has 7 flexible degrees of freedom, several of which have broad ranges of flexibility.

In this new CSP study, the search domains for all 7 torsion angles are extended until the intramolecular energies at the edges of the search space exceed 15 kJ mol⁻¹. While a larger cutoff value has been used in previous work (Habgood et al., 2015), 15 kJ mol⁻¹ is a practical value given the computational cost, and the low likelihood of a molecular distortion with an energetic cost greater than 15 kJ mol⁻¹ (Thompson & Day, 2014). As can be seen by a comparison of the search domains listed in Tables 1 and 2 this now results in much wider domains for T3 and T5 than those used in our original CSP study (Reilly et al., 2016).

Table 2
Search domain and initial LAM grid for CSP study on molecule (XXVI)

Independent degree of	Initial LAM grid			Experimental value in form (1) (°)
freedom, (cf. Fig. 1)	Search domain (°)	Spacing Δθ (°)	No. of grid points	(not available during the blind test)
T1	[0, 360]	±30	6	215.76
T2	[165, 195]	±15	1	181.26
T3	[20, 260]	±30	4	163.34
T4	[55, 115]	±15	2	78.47
T5	[20, 260]	±30	4	222.46
T6	[165, 195]	±15	1	185.06
T7	[0, 360]	±30	6	301.872

4.1. Generation of an appropriate LAM set

In applying the algorithm proposed in this paper, we start with a relatively coarse regular grid with increments of 60° for T1, T3, T5 and T7, and 30° for T2, T4 and T6 (see Table 2), again, at the HF/6-31G(d,p) level of theory. Overall, this initial grid requires the generation of 1152 LAMs. We then apply the adaptive LAM placement algorithm of §3 in a single-pass mode, i.e. simply considering all pairs of points in the initial grid and deciding whether to place a LAM at their mid-point. Overall, this results in the generation of an additional 2491 LAMs.

The accuracy gain achieved by the judicious placement of new LAM points is illustrated in Fig. 8 for a 30° × 30° sub-region near the experimental values of torsions T1 and T7 (indicated by a filled triangle). The figures show the differences between the value of predicted using the nearest LAM and the corresponding ab initio value. The underlying data are generated by varying T1 and T7 in 2° increments, while keeping the other 5 torsional angles constant at the values T2 = 180.0°, T3 = 170.0°, T4 = 70.0°, T5 = 230.0° and T6 = 180.0°.

Figure 8 Absolute error between ab initio and LAM predicted energies for the experimental form (1), across the validity range of the nearest LAM point on the adaptive grid to the experimental values of T1 and T7, calculated at 2° increments. The filled triangle indicates the experimental values of T1 and T7. (a) Error obtained using the initial LAM set constructed on a regular grid; the four LAMs used for these calculations are outside the domain shown at (200°, 80°), (200°, 20°), (260°, 20°) and (260°, 20°), for T1 and T7, respectively. (b) Error obtained using the final LAM set, including a new LAM point indicated by an open white circle.

Fig. 8(a) shows results obtained using the initial LAM set on a regular grid. The four nearest LAMs used for this purpose are outside the domain shown. As can be seen, the values of involve non-negligible errors, with a maximum of 5.15 kJ mol⁻¹ across the sub-region and a value of 1.01 kJ mol⁻¹ at the experimental values of T1 and T7. On the other hand, Fig. 8(b) shows results obtained with the final LAM set which now includes a new LAM placed at the position indicated by the open circle. It can clearly be seen that the addition of this single new point in this sub-region results in very substantial reduction in the error in . The maximum error across this sub-region is now 0.27 kJ mol⁻¹, with the error at the experimental values of T1 and T7 being just 0.09 kJ mol⁻¹.

As has already been noted in §2, a regular grid that would cover the entire domain of interest at the required accuracy would have to incorporate 11 858 LAMs, whose construction would require approximately 910 000 CPU h on the computing hardware used for this study. Instead, the LAM set determined by the new adaptive LAM placement algorithm requires only 3643 LAMs, an overall reduction of just under 70%.

4.2. Global search using CrystalPredictor II

A global search over 1 000 000 candidate structures is performed using CrystalPredictor II, making use of the LAM set determined above. As shown in Fig. 9, this results in 81 unique structures being identified within 10 kJ mol⁻¹ of the global minimum, with 465 and 1413 unique structures being identified within, respectively, 20 and 30 kJ mol⁻¹. The experimental form is identified as the 130th lowest energy structure, with a lattice energy 12.27 kJ mol⁻¹ greater than the global minimum, and a good reproduction of the experimental geometry (RMSD₂₀ = 0.595 Å).

Figure 9 CrystalPredictor II energy landscape for molecule (XXVI) based on 1000 000 minimizations and adaptive LAM placement. The square denotes the experimental form, the solid line is the 10 kJ mol^−1 cut-off from the global minimum, and the heavy and light dashed lines are the 20 and 30 kJ mol^−1 cut-offs from the global minimum, respectively.

4.3. Refinement of low-energy crystal structures using CrystalOptimizer

CrystalOptimizer minimizations are performed on the 1413 unique structures that were identified within 30 kJ mol⁻¹ from the global minimum (cf. Fig. 9). The approach followed was identical to that in our original investigation carried out in the context of the sixth blind test (see supporting information in the blind test paper by Reilly et al. (2016). In particular, intramolecular energy and conformational multipoles were determined using quantum mechanical calculations at the PBE1PBE 6-31G(d,p) level of theory, and an extended set of independent conformational degrees of freedom was considered as seen in Fig. 10. The use of a different level of theory from CrystalPredictor implies that it is not possible to re-use the LAMs generated at the global search stage. If the same level of theory were used, this would result in a reduction of the number of quantum mechanical calculations at the refinement stage.

Figure 10 Independent conformational degrees of freedom used in the CrystalOptimizer investigation of molecule (XXVI). Curly arrows represent torsions, block arrows represent angles.

The resulting energy landscape is presented in Fig. 11. The experimental form is found at the global minimum, with another 17 structures having lattice energy within 10 kJ mol⁻¹ from the global minimum, and 92 within 20 kJ mol⁻¹. We note that these numbers are significantly lower than the corresponding numbers of structures determined at the end of the global search (81 and 465, respectively); thus, refinement using a more accurate lattice energy model and taking account of a higher degree of conformational flexibility has resulted in substantial clarification of the polymorphic landscape. We also note that the geometry of the experimental structure is reproduced with good accuracy (RMSD₂₀ = 0.330 Å), as illustrated in Fig. 12 and Table 3.

Table 3
Structural information for the predicted crystal structure for molecule (XXVI)

Molecule (XXVI)	ρ (g cm^−3)	a (Å)	b (Å)	c (Å)	α (°)	β (°)	γ (°)	Rank	U^latt (kJ mol^−1)	RMSD20 (Å)
Experimental	1.332	10.40	11.03	14.18	76.83	73.33	63.47	–	–	–
CrystalPredictor II	1.332	10.23	10.74	14.95	89.14	72.42	64.02	130	−193.41	0.60
CrystalOptimizer	1.337	10.31	11.25	14.10	79.81	73.97	62.88	1	−212.59	0.33

Figure 11 Lattice energy landscape following CrystalOptimizer results for molecule (XXVI). The structures generated following the refinement of the 1413 structures generated by the global search stage within 30 kJ mol^−1 of the lowest-energy structure are shown. The lowest 100 unique structures span a lattice energy range of 20.8 kJ mol^−1 from the global minimum, whilst only 17 unique structures are identified with lattice energies within 10 kJ mol^−1 of the global minimum. The square denotes the experimental form, the solid line is the 10 kJ mol^−1 cut-off from the global minimum, and the heavy and light dashed lines are the 20 and 30 kJ mol^−1 cut-offs from the global minimum, respectively.

Figure 12 Overlay of the global minimum predicted structure (green tubes) generated in the CrystalOptimizer energy landscape, and the experimental structure (grey tubes = C atoms, red = O, blue = N, white = H).

The computational cost of the CSP study is summarized in Table 4. The generation of LAM points remains the most significant cost but is now tractable given the high-dimensionality of this molecule.

Table 4
Computational cost of CSP for molecule (XXVI)

Step	No. of calculations	CPU h (approximate)
Step 0: construction of LAM regular grid	3643	280 000
Step 1: CrystalPredictor II minimizations	1 000 000	20 000
Step 2: CrystalOptimizer refinements	1413	80 000
Total	–	380 000

5. Concluding remarks

The 2016 blind test (Reilly et al., 2016) revealed that achieving an appropriate balance between computational cost and accuracy in the global search for crystal structures remains a challenge for large molecules. The algorithm presented in this paper addresses this issue by introducing the adaptive placement of LAMs within the CrystalPredictor II algorithm, an improvement on the uniform grid scheme which had proved too computationally demanding to apply to molecule (XXVI). A higher density of LAM points is automatically achieved in chemically interesting areas of conformational space, thereby resulting in a more efficient use of expensive ab initio calculations. This, in turn, allows the CrystalPredictor II algorithm to handle larger molecules and to explore larger areas of conformational space, through an effective global search methodology. The successful application of this new approach to molecule (XXVI) realises one of the aims of the blind tests, namely to drive innovation in CSP by providing unique and challenging molecular systems.

Throughout the CrystalPredictor II calculations, the lattice energy for any given molecular conformation is computed by making use of the LAM that is nearest to . One undesirable effect of this approach is that discontinuities in both the lattice energy and its partial derivatives may occur at points that lie on the boundaries between adjacent LAMs. Such discontinuities may cause numerical difficulties for CrystalPredictor's gradient-based optimization algorithm in cases in which the path of the optimization iterations crosses one or more LAM boundaries. In practical terms, this is usually exhibited by the algorithm reaching a point from which it cannot achieve any further reduction in lattice energy, despite the fact that the mathematical optimality conditions are not yet strictly satisfied. In the calculations reported in this paper and in our previous work, we have chosen to adopt a conservative approach whereby such points are still considered as candidates for further refinement. However, this may result in much additional computation: for example, in the case of molecule (XXVI), 1283 of the 1413 structures that underwent final refinement (cf. §4.3) actually belonged to this category. Part II of this paper (Sugden & Adjiman, 2016) is concerned with addressing this problem in a more fundamental manner by removing the discontinuities at the LAM boundaries.

Data statement: Data underlying this article can be accessed on Zenodo at https://doi.org/10.5281/zenodo.56731, and used under the Creative Commons Attribution licence.

Supporting information

Computing details

(1)

Crystal data

Triclinic, P1	α = 106.0°
a = 11.3 Å	β = 62.6°
b = 14.1 Å	γ = 94.4°
c = 10.3 Å	V = 1396.26 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.934243	0.897893	0.620263
C2	0.945564	0.851544	0.47678
C3	0.868023	0.887593	0.426574
C4	0.778071	0.970413	0.515663
C5	0.767479	1.01499	0.660341
C6	0.844772	0.979215	0.712103
C7	0.700765	0.995013	0.440825
C8	0.590377	1.13428	0.423181
C9	0.542928	1.23296	0.494027
C10	0.472159	1.27926	0.441249
C11	0.45227	1.22423	0.31478
C12	0.504323	1.12497	0.244922
C13	0.571651	1.08043	0.296199
C14	0.420298	1.37898	0.510323
C15	0.352053	1.42123	0.457077
C16	0.332417	1.36659	0.331997
C17	0.381774	1.2701	0.262519
C18	0.568263	1.28982	0.623161
C19	0.468607	1.30913	0.771774
C20	0.494126	1.36294	0.893849
C21	0.6182	1.3959	0.867183
C22	0.724047	1.37755	0.717613
C23	0.698968	1.32395	0.594338
C24	0.853091	1.41139	0.687753
C25	0.954073	1.3939	0.541756
C26	0.929316	1.34194	0.41937
C27	0.805179	1.30784	0.444788
C28	0.225415	1.33386	0.908244
C29	0.095290	1.28449	0.946432
C30	0.064050	1.19897	0.996514
C31	−0.062893	1.16264	1.03792
C32	−0.160236	1.21156	1.02912
C33	−0.131669	1.29745	0.981151
C34	−0.005499	1.33368	0.942091
Cl1	0.654574	1.11498	0.78833
Cl2	0.180498	1.13522	1.01358
N1	0.65913	1.09172	0.479198
N2	0.339388	1.27549	0.807546
H1	−0.258834	1.18265	1.06098
H2	−0.084338	1.09659	1.07741
H3	−0.207767	1.33634	0.975274
H4	0.018241	1.40166	0.90764
H5	0.489996	1.08319	0.147936
H6	0.609726	1.00419	0.243465
H7	0.278444	1.40111	0.291081
H8	0.312935	1.49759	0.511738
H9	0.367524	1.2272	0.165986
H10	0.434534	1.42163	0.606791
H11	0.413155	1.37746	1.00834
H12	0.636955	1.43654	0.961464
H13	0.786744	1.26869	0.349811
H14	1.009	1.32901	0.303889
H15	0.87054	1.45187	0.783095
H16	1.05268	1.4203	0.52014
H17	0.330723	1.20806	0.746737
H18	0.67471	1.13914	0.562759
H19	0.872813	0.851737	0.31656
H20	1.01446	0.787462	0.404343
H21	0.832987	1.01539	0.825163
H22	0.993969	0.870642	0.661757
O1	0.684195	0.929093	0.34593
O2	0.225694	1.42213	0.96469

(2)

Crystal data

Triclinic, P1	α = 61.3°
a = 14.6 Å	β = 72.2°
b = 11.2 Å	γ = 92.6°
c = 10.4 Å	V = 1373.44 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.903487	0.395167	0.939332
C2	0.853102	0.389627	1.08047
C3	0.885882	0.327222	1.2047
C4	0.969361	0.269747	1.19232
C5	1.01835	0.275767	1.0495
C6	0.985695	0.337628	0.924206
C7	0.991066	0.204471	1.34224
C8	1.12642	0.156527	1.44665
C9	1.227	0.158689	1.40564
C10	1.26856	0.111084	1.52513
C11	1.20691	0.064164	1.6846
C12	1.10556	0.066409	1.71971
C13	1.06566	0.111152	1.60553
C14	1.37026	0.108943	1.49068
C15	1.40814	0.062501	1.60799
C16	1.34688	0.016116	1.76566
C17	1.24825	0.017149	1.8027
C18	1.29296	0.209542	1.23927
C19	1.3217	0.117629	1.18907
C20	1.38604	0.168381	1.0306
C21	1.42151	0.309015	0.92451
C22	1.39528	0.40766	0.969552
C23	1.33054	0.357356	1.12836
C24	1.43183	0.553757	0.861799
C25	1.40615	0.647656	0.908343
C26	1.34271	0.598411	1.06565
C27	1.30579	0.457149	1.17281
C28	1.34422	−0.122208	1.29589
C29	1.2943	−0.275364	1.39998
C30	1.21181	−0.340686	1.39634
C31	1.17559	−0.485494	1.49078
C32	1.22167	−0.566704	1.59074
C33	1.3046	−0.503876	1.59492
C34	1.34085	−0.359828	1.4988
Cl1	1.12044	0.202634	1.01953
Cl2	1.15187	−0.244726	1.27128
N1	1.08747	0.204897	1.32698
N2	1.28656	−0.028317	1.29165
H1	1.19289	−0.679488	1.66459
H2	1.11191	−0.533176	1.48442
H3	1.34126	−0.567165	1.67194
H4	1.40678	−0.308858	1.49703
H5	1.05842	0.031527	1.84092
H6	0.988033	0.111599	1.63343
H7	1.37795	−0.020139	1.85706
H8	1.48617	0.061581	1.57896
H9	1.20013	−0.018183	1.92359
H10	1.41811	0.144084	1.36996
H11	1.40699	0.093327	0.995908
H12	1.47038	0.34657	0.803417
H13	1.25758	0.420175	1.29392
H14	1.32302	0.672826	1.10252
H15	1.48098	0.59017	0.741135
H16	1.43471	0.759558	0.824717
H17	1.21695	−0.064666	1.37346
H18	1.13804	0.243005	1.21656
H19	0.847028	0.318915	1.31708
H20	0.788411	0.4336	1.09371
H21	1.025	0.339241	0.815925
H22	0.878721	0.443357	0.840889
O1	0.922152	0.159193	1.46867
O2	1.43364	−0.087049	1.22327

(3)

Crystal data

Triclinic, P1	α = 63.9°
a = 10.7 Å	β = 61.4°
b = 15.5 Å	γ = 90.2°
c = 11.0 Å	V = 1379.11 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.542239	0.882817	0.672307
C2	0.414369	0.843493	0.688169
C3	0.297738	0.886619	0.723278
C4	0.304015	0.970289	0.741702
C5	0.433309	1.00748	0.727457
C6	0.551019	0.964298	0.692888
C7	0.162929	1.00347	0.780093
C8	0.054627	1.14498	0.782041
C9	0.093551	1.24688	0.727518
C10	−0.016707	1.30013	0.74335
C11	−0.166372	1.24821	0.816478
C12	−0.200454	1.14489	0.870419
C13	−0.094304	1.09388	0.854031
C14	0.017491	1.40413	0.687294
C15	−0.091087	1.45346	0.703918
C16	−0.23927	1.40176	0.777361
C17	−0.275652	1.30128	0.832158
C18	0.250713	1.29948	0.651802
C19	0.298704	1.30724	0.7451
C20	0.448293	1.35742	0.673185
C21	0.546466	1.39716	0.512168
C22	0.503649	1.38965	0.412916
C23	0.353445	1.34024	0.483903
C24	0.605002	1.42955	0.246597
C25	0.560415	1.42128	0.153018
C26	0.411723	1.37262	0.222846
C27	0.310673	1.33325	0.38389
C28	0.226407	1.25352	1.02374
C29	0.097439	1.23061	1.18454
C30	−0.011377	1.28205	1.21242
C31	−0.118474	1.25898	1.36772
C32	−0.117966	1.18405	1.49734
C33	−0.009293	1.13297	1.47217
C34	0.097891	1.15738	1.31711
Cl1	0.457402	1.10706	0.756036
Cl2	−0.017820	1.37812	1.05599
N1	0.167797	1.09669	0.761952
N2	0.196806	1.26606	0.909822
H1	−0.202138	1.1663	1.618
H2	−0.20085	1.30056	1.38526
H3	−0.007463	1.07502	1.57293
H4	0.186187	1.12067	1.29401
H5	−0.314362	1.10523	0.926049
H6	−0.120927	1.01521	0.893818
H7	−0.323925	1.44177	0.789881
H8	−0.062701	1.5331	0.659857
H9	−0.389239	1.26073	0.888398
H10	0.131298	1.44433	0.630315
H11	0.483207	1.36195	0.7482
H12	0.660614	1.43526	0.458588
H13	0.196384	1.29618	0.436709
H14	0.376809	1.36638	0.148359
H15	0.719139	1.46692	0.19439
H16	0.639	1.45211	0.025502
H17	0.088903	1.24923	0.945576
H18	0.266373	1.1394	0.72074
H19	0.196057	0.856987	0.738143
H20	0.405387	0.779273	0.673705
H21	0.648806	0.995209	0.683306
H22	0.634915	0.850076	0.645058
O1	0.051990	0.947015	0.821837
O2	0.349979	1.25786	1.00298

(4)

Crystal data

Triclinic, P1	α = 121.4°
a = 10.9 Å	β = 117.8°
b = 15.4 Å	γ = 113.9°
c = 21.3 Å	V = 1371.72 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.560668	0.857346	0.629189
C2	0.548773	0.744037	0.586007
C3	0.470657	0.640593	0.475433
C4	0.397888	0.644965	0.404392
C5	0.408315	0.758009	0.448114
C6	0.49171	0.865211	0.560879
C7	0.286726	0.511843	0.274842
C8	0.374967	0.398294	0.204876
C9	0.57568	0.458551	0.254095
C10	0.499482	0.315891	0.154106
C11	0.217703	0.112906	0.004579
C12	0.020956	0.058913	−0.040181
C13	0.094298	0.195765	0.055647
C14	0.696042	0.369558	0.198549
C15	0.616762	0.229189	0.099881
C16	0.337847	0.028400	−0.047972
C17	0.142821	−0.027980	−0.094292
C18	0.869528	0.671042	0.411461
C19	0.994085	0.812246	0.449656
C20	1.27325	1.01542	0.598723
C21	1.42163	1.07377	0.70592
C22	1.30473	0.936763	0.672985
C23	1.02438	0.732207	0.523355
C24	1.457	0.996794	0.783743
C25	1.3385	0.861071	0.749069
C26	1.06113	0.658598	0.601138
C27	0.90776	0.595466	0.49104
C28	0.901657	0.855984	0.347491
C29	0.690513	0.738186	0.202309
C30	0.407413	0.56934	0.077745
C31	0.240638	0.478587	−0.048329
C32	0.35418	0.55538	−0.051930
C33	0.635689	0.725739	0.071817
C34	0.800007	0.815866	0.197131
Cl1	0.327459	0.773789	0.367139
Cl2	0.249176	0.471264	0.076191
N1	0.452792	0.537447	0.306073
N2	0.835294	0.745917	0.336438
H1	0.222278	0.483099	−0.15092
H2	0.022476	0.349142	−0.142154
H3	0.726854	0.788637	0.070940
H4	1.02026	0.950753	0.295939
H5	−0.193972	−0.095677	−0.154105
H6	−0.058162	0.153199	0.019242
H7	0.278317	−0.080858	−0.124665
H8	0.770389	0.273216	0.136047
H9	−0.072767	−0.182135	−0.207937
H10	0.910954	0.523744	0.312145
H11	1.36298	1.12107	0.624742
H12	1.63516	1.22967	0.819812
H13	0.694924	0.439363	0.377333
H14	0.968346	0.551595	0.574107
H15	1.67037	1.15312	0.897212
H16	1.45722	0.908711	0.83488
H17	0.641914	0.596833	0.234118
H18	0.652372	0.668751	0.414659
H19	0.461827	0.552347	0.441296
H20	0.60197	0.737293	0.638877
H21	0.501977	0.954129	0.594295
H22	0.623567	0.940268	0.716314
O1	0.059281	0.38358	0.151309
O2	1.1226	1.03777	0.464244

(5)

Crystal data

Triclinic, P1	α = 63.3°
a = 11.1 Å	β = 69.7°
b = 10.7 Å	γ = 119.2°
c = 21.4 Å	V = 1369.07 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.413409	0.014132	0.416022
C2	0.609839	0.209945	0.35369
C3	0.646136	0.308993	0.380592
C4	0.49005	0.216447	0.469912
C5	0.293359	0.021309	0.530546
C6	0.255441	−0.078919	0.503828
C7	0.561755	0.35102	0.484581
C8	0.491575	0.328601	0.615141
C9	0.34907	0.187528	0.719018
C10	0.384296	0.269065	0.755766
C11	0.565473	0.494068	0.685784
C12	0.70697	0.629785	0.581289
C13	0.673471	0.551487	0.546091
C14	0.244013	0.132798	0.860764
C15	0.281047	0.21587	0.89398
C16	0.459868	0.438837	0.824446
C17	0.598965	0.574461	0.722517
C18	0.161155	−0.048218	0.792409
C19	−0.015107	−0.127243	0.825206
C20	−0.193464	−0.353202	0.896228
C21	−0.193416	−0.49537	0.932365
C22	−0.01786	−0.423464	0.900847
C23	0.160822	−0.197546	0.830536
C24	−0.015405	−0.568706	0.937159
C25	0.156849	−0.49493	0.905662
C26	0.333956	−0.271585	0.836351
C27	0.33611	−0.126699	0.799838
C28	−0.161802	−0.023869	0.795342
C29	−0.176668	0.11155	0.790307
C30	−0.179655	0.224526	0.725571
C31	−0.220003	0.323673	0.733323
C32	−0.262777	0.306273	0.807897
C33	−0.263689	0.191699	0.87409
C34	−0.220788	0.09537	0.86498
Cl1	0.083966	−0.103376	0.639551
Cl2	−0.125223	0.251313	0.631076
N1	0.452764	0.242309	0.582055
N2	−0.019063	0.015400	0.790322
H1	−0.295425	0.382898	0.813939
H2	−0.217999	0.413359	0.680986
H3	−0.297983	0.176897	0.93268
H4	−0.221405	0.005121	0.91636
H5	0.846029	0.800859	0.527785
H6	0.781539	0.656391	0.466078
H7	0.487094	0.502161	0.851828
H8	0.171975	0.108739	0.974646
H9	0.737648	0.746324	0.668177
H10	0.106871	−0.039239	0.914795
H11	−0.327832	−0.409875	0.919523
H12	−0.330754	−0.667518	0.986389
H13	0.472934	0.044720	0.746781
H14	0.469939	−0.213639	0.811733
H15	−0.15314	−0.740352	0.990644
H16	0.157258	−0.607653	0.933942
H17	0.096103	0.162716	0.757004
H18	0.32338	0.079463	0.63846
H19	0.797303	0.463373	0.332642
H20	0.734229	0.285202	0.284327
H21	0.101188	−0.228974	0.552184
H22	0.382097	−0.065687	0.396088
O1	0.716126	0.548619	0.40946
O2	−0.281332	−0.168857	0.811517

(6)

Crystal data

Triclinic, P1	α = 101.9°
a = 10.2 Å	β = 85.3°
b = 12.5 Å	γ = 77.4°
c = 11.2 Å	V = 1355.04 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.44666	0.481565	0.841106
C2	0.52922	0.397074	0.747426
C3	0.65	0.412996	0.698022
C4	0.69269	0.512339	0.738372
C5	0.608231	0.595613	0.83386
C6	0.486706	0.580244	0.884604
C7	0.8292	0.511311	0.675466
C8	0.990675	0.630804	0.655394
C9	1.00428	0.739861	0.656815
C10	1.13527	0.761412	0.645675
C11	1.25141	0.670437	0.631687
C12	1.23252	0.561104	0.630524
C13	1.10672	0.54048	0.642189
C14	1.15439	0.871213	0.648495
C15	1.28192	0.889327	0.637309
C16	1.39677	0.799051	0.622741
C17	1.38138	0.691952	0.620066
C18	0.879815	0.832791	0.674593
C19	0.812012	0.848499	0.574218
C20	0.690768	0.933958	0.589646
C21	0.639741	1.00258	0.703063
C22	0.704044	0.990053	0.80795
C23	0.824982	0.9038	0.793203
C24	0.651129	1.05936	0.92624
C25	0.714755	1.04468	1.02688
C26	0.834661	0.959453	1.01269
C27	0.88857	0.890957	0.899008
C28	0.814187	0.783202	0.34862
C29	0.914606	0.740749	0.233637
C30	1.04163	0.764279	0.216838
C31	1.12319	0.724667	0.103528
C32	1.07921	0.660662	0.005308
C33	0.952656	0.637466	0.019392
C34	0.871715	0.678309	0.132056
Cl1	0.649352	0.721214	0.900151
Cl2	1.10377	0.846768	0.333378
N1	0.861067	0.612184	0.674509
N2	0.864253	0.778364	0.457727
H1	1.14378	0.629799	−0.082435
H2	1.22048	0.74515	0.093367
H3	0.917025	0.588321	−0.057216
H4	0.771528	0.663426	0.144755
H5	1.32101	0.49182	0.620343
H6	1.09382	0.456455	0.639982
H7	1.49693	0.814682	0.613954
H8	1.29459	0.973999	0.639876
H9	1.469	0.621773	0.609193
H10	1.0664	0.940953	0.659887
H11	0.639028	0.94222	0.510504
H12	0.547056	1.06774	0.713573
H13	0.980823	0.825621	0.888792
H14	0.884861	0.947982	1.09242
H15	0.558649	1.12457	0.935749
H16	0.673282	1.09828	1.11724
H17	0.961659	0.735782	0.451252
H18	0.786025	0.683258	0.702402
H19	0.717187	0.34793	0.626148
H20	0.499687	0.319091	0.713094
H21	0.424831	0.646327	0.958861
H22	0.351595	0.470784	0.881223
O1	0.907291	0.419621	0.630714
O2	0.694942	0.817043	0.340176

(7)

Crystal data

Triclinic, P1	α = 70.6°
a = 11.3 Å	β = 89.3°
b = 10.6 Å	γ = 58.8°
c = 14.6 Å	V = 1378.98 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.9454	0.557589	0.200568
C2	1.05347	0.472773	0.156561
C3	1.19342	0.388328	0.205005
C4	1.22855	0.385902	0.2975
C5	1.11797	0.473005	0.340263
C6	0.977544	0.55836	0.291901
C7	1.3809	0.28625	0.348715
C8	1.62219	0.189515	0.321255
C9	1.70803	0.247222	0.293076
C10	1.85845	0.141042	0.328595
C11	1.9171	−0.020983	0.392681
C12	1.82445	−0.073721	0.419186
C13	1.68156	0.027731	0.384784
C14	1.95236	0.192575	0.302871
C15	2.09588	0.089133	0.338427
C16	2.15341	−0.071175	0.401371
C17	2.06531	−0.124647	0.427873
C18	1.6514	0.4147	0.224595
C19	1.65406	0.45303	0.123865
C20	1.60737	0.611832	0.060964
C21	1.56161	0.727552	0.099017
C22	1.55936	0.694174	0.200865
C23	1.60582	0.535312	0.26438
C24	1.51318	0.812921	0.240998
C25	1.51236	0.776989	0.340281
C26	1.55796	0.619921	0.403433
C27	1.60347	0.502132	0.366679
C28	1.70325	0.346451	−0.009641
C29	1.77029	0.196038	−0.030924
C30	1.78282	0.051232	0.021795
C31	1.844	−0.073372	−0.011784
C32	1.89441	−0.055872	−0.099345
C33	1.88194	0.087250	−0.153946
C34	1.81965	0.210749	−0.120151
Cl1	1.14957	0.484483	0.452205
Cl2	1.72024	0.016954	0.131743
N1	1.47455	0.287407	0.287129
N2	1.7064	0.330975	0.087067
H1	1.94238	−0.1538	−0.124821
H2	1.85084	−0.183055	0.031197
H3	1.91995	0.102914	−0.222925
H4	1.80592	0.324607	−0.162349
H5	1.86867	−0.197323	0.467503
H6	1.6114	−0.013271	0.406001
H7	2.26702	−0.151642	0.428846
H8	2.16565	0.13145	0.317977
H9	2.10806	−0.247777	0.47656
H10	1.90924	0.31591	0.25496
H11	1.6088	0.638462	−0.016974
H12	1.52645	0.848324	0.049950
H13	1.63773	0.3819	0.415826
H14	1.55675	0.591938	0.481911
H15	1.47825	0.933363	0.191401
H16	1.47663	0.868867	0.370426
H17	1.74667	0.220404	0.13919
H18	1.43712	0.382567	0.222571
H19	1.27847	0.319385	0.17205
H20	1.02918	0.471486	0.085311
H21	0.894208	0.625549	0.326401
H22	0.835373	0.624196	0.163837
O1	1.41865	0.205216	0.436997
O2	1.65404	0.473806	−0.079653

(8)

Crystal data

Triclinic, P1	α = 95.0°
a = 10.9 Å	β = 66.8°
b = 13.4 Å	γ = 74.0°
c = 11.2 Å	V = 1404.04 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.734515	0.449015	0.400213
C2	0.68182	0.370104	0.449219
C3	0.596415	0.386183	0.58456
C4	0.560059	0.480596	0.674462
C5	0.615518	0.558344	0.622909
C6	0.702109	0.542751	0.487131
C7	0.468467	0.481434	0.817559
C8	0.282092	0.597847	1.03489
C9	0.217743	0.702991	1.1063
C10	0.125224	0.726597	1.24596
C11	0.099687	0.642201	1.31033
C12	0.165621	0.537071	1.23302
C13	0.253643	0.514625	1.0994
C14	0.056347	0.831954	1.3243
C15	−0.031117	0.851811	1.45841
C16	−0.055426	0.768001	1.52176
C17	0.008766	0.665339	1.44866
C18	0.239236	0.792002	1.03896
C19	0.315844	0.852005	1.0628
C20	0.330882	0.938895	1.00148
C21	0.268527	0.965803	0.918466
C22	0.186796	0.908551	0.892421
C23	0.170924	0.821232	0.953992
C24	0.119593	0.936727	0.808479
C25	0.038158	0.881833	0.786451
C26	0.020301	0.796503	0.848687
C27	0.084850	0.766897	0.930181
C28	0.384687	0.900627	1.23649
C29	0.475453	0.863936	1.30738
C30	0.62101	0.8056	1.24578
C31	0.698234	0.783949	1.32042
C32	0.630186	0.820901	1.45814
C33	0.485752	0.880729	1.52124
C34	0.410333	0.903015	1.44577
Cl1	0.585585	0.677361	0.724067
Cl2	0.713251	0.758867	1.07305
N1	0.371385	0.576745	0.897606
N2	0.385018	0.826092	1.14492
H1	0.6908	0.803479	1.51588
H2	0.811154	0.738869	1.26966
H3	0.432594	0.910666	1.62868
H4	0.298647	0.951764	1.49216
H5	0.145184	0.472702	1.28148
H6	0.304689	0.433973	1.04131
H7	−0.125	0.785002	1.62783
H8	−0.082400	0.933111	1.51617
H9	−0.009231	0.599865	1.49575
H10	0.073711	0.897476	1.27743
H11	0.391961	0.983618	1.02237
H12	0.28124	1.0321	0.871319
H13	0.069105	0.701767	0.978532
H14	−0.045542	0.753946	0.832475
H15	0.133356	1.00326	0.762118
H16	−0.013139	0.90423	0.722017
H17	0.427562	0.748686	1.14303
H18	0.37502	0.641897	0.859117
H19	0.556148	0.325295	0.625899
H20	0.707424	0.296246	0.382192
H21	0.744075	0.604388	0.451047
H22	0.801849	0.437703	0.294515
O1	0.481235	0.397108	0.853104
O2	0.313378	0.994374	1.26326

(9)

Crystal data

Triclinic, P1	α = 65.5°
a = 12.0 Å	β = 81.4°
b = 11.9 Å	γ = 77.2°
c = 10.9 Å	V = 1378.76 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.619179	0.796546	0.611891
C2	0.692739	0.866436	0.512543
C3	0.657186	0.936263	0.383285
C4	0.547732	0.940816	0.349234
C5	0.475916	0.868025	0.450612
C6	0.511328	0.796744	0.580615
C7	0.527654	1.02183	0.202506
C8	0.382516	1.13934	0.033359
C9	0.267606	1.16092	0.009387
C10	0.231104	1.23409	−0.123969
C11	0.312241	1.28651	−0.231247
C12	0.427516	1.26499	−0.201307
C13	0.46247	1.19452	−0.073840
C14	0.115152	1.25692	−0.154052
C15	0.082270	1.32695	−0.283133
C16	0.162993	1.37829	−0.389063
C17	0.275655	1.35833	−0.363119
C18	0.179858	1.11061	0.119804
C19	0.150456	0.99349	0.157633
C20	0.062053	0.95471	0.260283
C21	0.006967	1.03048	0.32479
C22	0.034615	1.15016	0.291186
C23	0.121262	1.19091	0.186731
C24	−0.021780	1.22966	0.357131
C25	0.005763	1.34606	0.321609
C26	0.091236	1.38714	0.218054
C27	0.147428	1.31186	0.152267
C28	0.214131	0.785161	0.147655
C29	0.256574	0.719697	0.053800
C30	0.323625	0.598528	0.097632
C31	0.353493	0.535123	0.011802
C32	0.315835	0.590034	−0.117754
C33	0.248666	0.709397	−0.16276
C34	0.219777	0.772579	−0.077109
Cl1	0.34109	0.85509	0.422139
Cl2	0.378745	0.524383	0.255047
N1	0.417698	1.06753	0.16453
N2	0.201723	0.914557	0.090646
H1	0.339327	0.539002	−0.183127
H2	0.406699	0.44246	0.047738
H3	0.218223	0.752888	−0.263432
H4	0.16507	0.864677	−0.110727
H5	0.489743	1.30597	−0.282091
H6	0.55085	1.17819	−0.052499
H7	0.135705	1.43358	−0.490552
H8	−0.006905	1.34332	−0.303828
H9	0.338797	1.39749	−0.443587
H10	0.052238	1.21853	−0.073192
H11	0.040101	0.86336	0.287638
H12	−0.060073	0.998941	0.403019
H13	0.212824	1.34479	0.072549
H14	0.112867	1.47931	0.189836
H15	−0.087564	1.1966	0.436614
H16	−0.037990	1.40651	0.372725
H17	0.24626	0.954488	0.002244
H18	0.353899	1.03961	0.235966
H19	0.713104	0.990149	0.30328
H20	0.777714	0.865964	0.535548
H21	0.453689	0.740965	0.656041
H22	0.645657	0.740874	0.713661
O1	0.611713	1.0458	0.124264
O2	0.188449	0.725994	0.265939

(10)

Crystal data

Triclinic, P1	α = 65.0°
a = 13.8 Å	β = 109.4°
b = 10.9 Å	γ = 111.7°
c = 11.5 Å	V = 1418.23 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.975598	0.103404	0.767893
C2	0.892232	0.007560	0.829848
C3	0.90121	−0.126067	0.911098
C4	0.993252	−0.167178	0.935218
C5	1.07523	−0.069851	0.869855
C6	1.06651	0.064402	0.787161
C7	0.985438	−0.317966	1.02358
C8	1.09559	−0.474219	1.19842
C9	1.20101	−0.47578	1.26333
C10	1.22325	−0.602068	1.36163
C11	1.13751	−0.72606	1.39173
C12	1.03199	−0.718625	1.32488
C13	1.01059	−0.596906	1.23176
C14	1.32873	−0.609069	1.43216
C15	1.34786	−0.732546	1.52541
C16	1.26295	−0.855425	1.55365
C17	1.16	−0.851651	1.4882
C18	1.28917	−0.343541	1.23678
C19	1.35063	−0.309522	1.14708
C20	1.4345	−0.183286	1.12402
C21	1.45423	−0.093400	1.18858
C22	1.39301	−0.122478	1.27962
C23	1.30959	−0.249853	1.3047
C24	1.41261	−0.029448	1.34613
C25	1.35257	−0.060486	1.4347
C26	1.27035	−0.186728	1.46028
C27	1.24938	−0.279206	1.39727
C28	1.3599	−0.370834	0.967613
C29	1.35185	−0.491247	0.929829
C30	1.36183	−0.626025	1.01279
C31	1.3571	−0.723714	0.961478
C32	1.34227	−0.68888	0.826591
C33	1.33333	−0.555348	0.742364
C34	1.33903	−0.458591	0.794345
Cl1	1.1899	−0.110529	0.881094
Cl2	1.38339	−0.681185	1.18395
N1	1.07858	−0.346812	1.10469
N2	1.33005	−0.402581	1.08179
H1	1.33839	−0.766139	0.787899
H2	1.36572	−0.826625	1.0286
H3	1.32244	−0.52663	0.636797
H4	1.3343	−0.352891	0.731508
H5	0.966284	−0.812266	1.34883
H6	0.929733	−0.591852	1.18072
H7	1.27935	−0.952286	1.62749
H8	1.42913	−0.735596	1.57827
H9	1.09381	−0.945259	1.50963
H10	1.39444	−0.514946	1.41146
H11	1.48074	−0.158356	1.05301
H12	1.51838	0.003070	1.16985
H13	1.18629	−0.376347	1.41807
H14	1.22327	−0.211238	1.53078
H15	1.47641	0.067246	1.32571
H16	1.36823	0.011538	1.48531
H17	1.28988	−0.502695	1.12472
H18	1.14634	−0.267428	1.09332
H19	0.836594	−0.203996	0.958264
H20	0.820304	0.036567	0.814143
H21	1.1312	0.136794	0.737462
H22	0.969838	0.208388	0.703398
O1	0.898044	−0.404108	1.02406
O2	1.39047	−0.250529	0.894765

(11)

Crystal data

Triclinic, P1	α = 66.7°
a = 13.7 Å	β = 75.2°
b = 10.5 Å	γ = 100.5°
c = 11.0 Å	V = 1337.37 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.436964	0.765689	0.468631
C2	0.332536	0.766916	0.491182
C3	0.312819	0.898301	0.432358
C4	0.395311	1.03156	0.350581
C5	0.499727	1.0271	0.327895
C6	0.520701	0.895814	0.385771
C7	0.360287	1.16423	0.296407
C8	0.391679	1.41832	0.254736
C9	0.297841	1.42973	0.327283
C10	0.280719	1.56881	0.277989
C11	0.362073	1.69352	0.159501
C12	0.458038	1.67678	0.091701
C13	0.472168	1.5426	0.137628
C14	0.185189	1.5877	0.344728
C15	0.171173	1.7225	0.29632
C16	0.251822	1.84558	0.179362
C17	0.345285	1.83107	0.112524
C18	0.216201	1.30402	0.458973
C19	0.122924	1.22785	0.458247
C20	0.041587	1.11824	0.586392
C21	0.054907	1.08481	0.713065
C22	0.149443	1.15868	0.719209
C23	0.231109	1.27083	0.590647
C24	0.164105	1.12519	0.849689
C25	0.255246	1.19964	0.854299
C26	0.335549	1.31174	0.727626
C27	0.323843	1.34645	0.599298
C28	0.021989	1.28126	0.301222
C29	0.019094	1.3054	0.15792
C30	0.104068	1.38107	0.026942
C31	0.088496	1.39608	−0.097586
C32	−0.011924	1.33598	−0.093649
C33	−0.097771	1.26259	0.034820
C34	−0.081695	1.24934	0.157844
Cl1	0.610804	1.18427	0.22139
Cl2	0.232267	1.4673	0.007821
N1	0.413756	1.28395	0.299684
N2	0.110645	1.25848	0.327393
H1	−0.022867	1.34798	−0.191334
H2	0.155823	1.45617	−0.197193
H3	−0.176917	1.21659	0.039024
H4	−0.147473	1.19538	0.259101
H5	0.520076	1.77178	0.001716
H6	0.544735	1.52858	0.084138
H7	0.239596	1.95147	0.142298
H8	0.097055	1.73425	0.348371
H9	0.407941	1.92498	0.022074
H10	0.122235	1.49366	0.433981
H11	−0.031119	1.06315	0.581553
H12	−0.007546	1.00044	0.811264
H13	0.385798	1.43367	0.502646
H14	0.407156	1.37139	0.731711
H15	0.101281	1.03927	0.946627
H16	0.26552	1.17309	0.955051
H17	0.173235	1.2599	0.253114
H18	0.480771	1.28258	0.321775
H19	0.232079	0.901781	0.447493
H20	0.266523	0.665785	0.554783
H21	0.602709	0.896884	0.364717
H22	0.453822	0.663751	0.513968
O1	0.284692	1.15798	0.256694
O2	−0.055039	1.27881	0.38904

(12)

Crystal data

Monoclinic, P21/a	c = 11.1 Å
a = 18.9 Å	β = 87.2°
b = 13.2 Å	V = 2758.9 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.985048	0.050545	0.685457
C2	0.921226	0.073451	0.633724
C3	0.921523	0.13359	0.531244
C4	0.984711	0.170724	0.47603
C5	1.04816	0.147809	0.530626
C6	1.04833	0.088396	0.634547
C7	0.974834	0.235434	0.366153
C8	1.02246	0.269202	0.15618
C9	1.07696	0.245993	0.070746
C10	1.07706	0.290863	−0.046759
C11	1.02079	0.357044	−0.076395
C12	0.966668	0.377768	0.013111
C13	0.966992	0.33613	0.126147
C14	1.13221	0.272579	−0.136019
C15	1.13094	0.316565	−0.248257
C16	1.07479	0.381219	−0.277574
C17	1.02095	0.400987	−0.192947
C18	1.13751	0.180481	0.103119
C19	1.18986	0.218781	0.175233
C20	1.24826	0.157656	0.205794
C21	1.25372	0.060520	0.163818
C22	1.20231	0.018120	0.090076
C23	1.14335	0.078918	0.059656
C24	1.20771	−0.082402	0.046544
C25	1.15687	−0.122149	−0.024180
C26	1.09819	−0.062436	−0.053806
C27	1.09146	0.035374	−0.012966
C28	1.22615	0.37257	0.287799
C29	1.21006	0.483785	0.293587
C30	1.21471	0.539964	0.400394
C31	1.20288	0.643944	0.400808
C32	1.18716	0.693668	0.294888
C33	1.18276	0.639539	0.187907
C34	1.19408	0.535764	0.188121
Cl1	1.12971	0.195771	0.476962
Cl2	1.23154	0.483884	0.537454
N1	1.02313	0.224049	0.270654
N2	1.18465	0.320088	0.210826
H1	1.1784	0.774844	0.296501
H2	1.20595	0.685154	0.485054
H3	1.17096	0.677743	0.104548
H4	1.1924	0.493984	0.103827
H5	0.923865	0.428596	−0.008786
H6	0.925614	0.352707	0.194189
H7	1.07445	0.415241	−0.366771
H8	1.17364	0.301383	−0.315203
H9	0.977492	0.450977	−0.213985
H10	1.1756	0.222899	−0.114562
H11	1.28751	0.189606	0.262563
H12	1.29864	0.014349	0.187512
H13	1.04611	0.080695	−0.036065
H14	1.05788	−0.094227	−0.109345
H15	1.25305	−0.127622	0.070492
H16	1.16152	−0.199335	−0.057165
H17	1.1428	0.357486	0.178672
H18	1.06336	0.174759	0.281696
H19	0.872344	0.154259	0.490811
H20	0.871377	0.045117	0.673545
H21	1.0984	0.073152	0.675054
H22	0.98578	0.004002	0.766149
O1	0.923594	0.29201	0.366091
O2	1.27286	0.334407	0.344853

(13)

Crystal data

Triclinic, P1	α = 67.6°
a = 10.9 Å	β = 62.7°
b = 14.9 Å	γ = 88.5°
c = 10.5 Å	V = 1382.34 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.397164	0.399895	0.756931
C2	0.382259	0.344115	0.683258
C3	0.318099	0.377298	0.590732
C4	0.268562	0.466659	0.566994
C5	0.283959	0.521027	0.643398
C6	0.347261	0.488006	0.737708
C7	0.200979	0.488869	0.463527
C8	0.157372	0.623092	0.268341
C9	0.160202	0.724022	0.204658
C10	0.110994	0.764649	0.093568
C11	0.062193	0.701545	0.046658
C12	0.063870	0.599751	0.112563
C13	0.109988	0.560722	0.219884
C14	0.10876	0.86668	0.027408
C15	0.060506	0.903619	−0.078862
C16	0.012464	0.840991	−0.125184
C17	0.013502	0.741971	−0.063431
C18	0.210834	0.790626	0.252883
C19	0.12059	0.821019	0.366712
C20	0.17416	0.885489	0.407374
C21	0.315215	0.920375	0.333042
C22	0.411992	0.893345	0.213723
C23	0.359109	0.828045	0.173341
C24	0.558405	0.929356	0.134298
C25	0.650356	0.902418	0.018435
C26	0.598608	0.838162	−0.02251
C27	0.456963	0.801805	0.052910
C28	−0.122511	0.84717	0.4854
C29	−0.273009	0.795483	0.585709
C30	−0.382203	0.839156	0.565157
C31	−0.52177	0.791891	0.667525
C32	−0.554532	0.701397	0.792837
C33	−0.447847	0.657241	0.815825
C34	−0.308689	0.704304	0.712544
Cl1	0.221476	0.631392	0.631237
Cl2	−0.349791	0.950182	0.409004
N1	0.209055	0.585377	0.374991
N2	−0.025573	0.786945	0.449745
H1	−0.663913	0.665645	0.872279
H2	−0.604038	0.826676	0.647759
H3	−0.472616	0.586849	0.913816
H4	−0.2248	0.671206	0.731186
H5	0.027424	0.551497	0.076499
H6	0.109915	0.482802	0.270484
H7	−0.025296	0.871334	−0.209383
H8	0.059154	0.981886	−0.127593
H9	−0.023290	0.692839	−0.097930
H10	0.14519	0.915513	0.062391
H11	0.100684	0.907322	0.497362
H12	0.354512	0.969514	0.365607
H13	0.418194	0.752777	0.019940
H14	0.671385	0.817314	−0.114742
H15	0.59662	0.979052	0.166874
H16	0.762544	0.930535	−0.041940
H17	−0.059437	0.722939	0.45403
H18	0.251258	0.636793	0.391538
H19	0.302675	0.334465	0.53436
H20	0.420171	0.274844	0.698211
H21	0.35619	0.531818	0.79587
H22	0.446766	0.37491	0.83026
O1	0.147987	0.419622	0.459028
O2	−0.089474	0.934738	0.444623

(14)

Crystal data

Monoclinic, P21/n	c = 17.8 Å
a = 10.9 Å	β = 80.5°
b = 14.6 Å	V = 2791.91 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.495685	0.075927	0.736043
C2	0.45037	0.160576	0.76321
C3	0.322999	0.176949	0.774322
C4	0.239054	0.11024	0.758149
C5	0.286559	0.025300	0.730995
C6	0.413974	0.008256	0.720357
C7	0.103672	0.134245	0.765718
C8	−0.056468	0.229633	0.843666
C9	−0.111682	0.251146	0.917684
C10	−0.226108	0.301087	0.930379
C11	−0.282739	0.327572	0.866851
C12	−0.222192	0.304672	0.792423
C13	−0.112366	0.257467	0.780431
C14	−0.286403	0.32513	1.00478
C15	−0.397047	0.372247	1.01537
C16	−0.45309	0.398026	0.952403
C17	−0.396657	0.37607	0.87966
C18	−0.051672	0.224387	0.984056
C19	−0.082593	0.142345	1.02246
C20	−0.026647	0.118105	1.08647
C21	0.058919	0.174961	1.1104
C22	0.094262	0.258468	1.073
C23	0.037524	0.283676	1.00913
C24	0.183541	0.317184	1.09703
C25	0.216149	0.397934	1.05975
C26	0.159893	0.423297	0.996708
C27	0.072827	0.367875	0.972035
C28	−0.204962	−0.001015	1.01893
C29	−0.305072	−0.043933	0.9811
C30	−0.325046	−0.035929	0.905389
C31	−0.423516	−0.081004	0.880347
C32	−0.504072	−0.134919	0.930497
C33	−0.485005	−0.145208	1.00564
C34	−0.386207	−0.100687	1.02982
Cl1	0.189657	−0.062924	0.712574
Cl2	−0.225295	0.025520	0.836646
N1	0.057637	0.18322	0.830472
N2	−0.168698	0.085256	0.99538
H1	−0.580749	−0.169444	0.910398
H2	−0.435194	−0.073813	0.821142
H3	−0.546541	−0.188018	1.04514
H4	−0.368028	−0.108704	1.08772
H5	−0.264512	0.325453	0.743815
H6	−0.068206	0.239532	0.723309
H7	−0.540533	0.435254	0.961662
H8	−0.441782	0.389942	1.07281
H9	−0.43867	0.395651	0.830611
H10	−0.243734	0.305759	1.05352
H11	−0.052373	0.053913	1.1148
H12	0.101429	0.155574	1.1593
H13	0.029263	0.388187	0.923883
H14	0.185378	0.487494	0.967615
H15	0.225876	0.296946	1.14579
H16	0.284737	0.442475	1.07866
H17	−0.204007	0.110928	0.950526
H18	0.10411	0.178488	0.875126
H19	0.286844	0.243169	0.79483
H20	0.513661	0.213689	0.775531
H21	0.448113	−0.058364	0.699967
H22	0.594952	0.061946	0.727135
O1	0.043280	0.11547	0.715891
O2	−0.166782	−0.041722	1.07051

(15)

Crystal data

Monoclinic, P21/c	c = 19.6 Å
a = 13.8 Å	β = 80.5°
b = 10.5 Å	V = 2798.62 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.941836	0.967159	0.095857
C2	0.922105	1.09107	0.076933
C3	0.8607	1.11157	0.028518
C4	0.817335	1.00957	−0.001281
C5	0.837774	0.885469	0.018732
C6	0.89992	0.864284	0.066683
C7	0.748527	1.03473	−0.051687
C8	0.737948	1.16834	−0.154671
C9	0.771311	1.28504	−0.183228
C10	0.723319	1.34175	−0.234918
C11	0.641523	1.27845	−0.256038
C12	0.610215	1.16039	−0.225018
C13	0.656515	1.10589	−0.175703
C14	0.753326	1.46096	−0.265667
C15	0.705195	1.51373	−0.314784
C16	0.624675	1.45057	−0.335828
C17	0.593655	1.33538	−0.30688
C18	0.854804	1.35182	−0.159072
C19	0.839285	1.41865	−0.097064
C20	0.918014	1.48253	−0.073204
C21	1.01064	1.4775	−0.111007
C22	1.03051	1.40992	−0.174176
C23	0.951448	1.34644	−0.198722
C24	1.12627	1.40345	−0.213305
C25	1.14389	1.3367	−0.274247
C26	1.06591	1.27342	−0.298523
C27	0.972093	1.27813	−0.26186
C28	0.7206	1.42879	0.011753
C29	0.613231	1.41369	0.039788
C30	0.565743	1.48763	0.094819
C31	0.468522	1.46347	0.123881
C32	0.417906	1.36318	0.099390
C33	0.464078	1.28747	0.045509
C34	0.560812	1.31309	0.016118
Cl1	0.790079	0.75315	−0.017493
Cl2	0.623875	1.61624	0.126574
N1	0.787686	1.11409	−0.104899
N2	0.743809	1.42435	−0.058930
H1	0.342325	1.3444	0.122858
H2	0.433255	1.52365	0.16568
H3	0.425758	1.20782	0.026687
H4	0.597081	1.25077	−0.024502
H5	0.547961	1.11214	−0.241096
H6	0.632001	1.01607	−0.151748
H7	0.58744	1.49343	−0.374772
H8	0.729348	1.60501	−0.337702
H9	0.531584	1.28591	−0.322493
H10	0.81524	1.51012	−0.249857
H11	0.903479	1.53343	−0.024683
H12	1.07066	1.52664	−0.09249
H13	0.912477	1.22933	−0.280896
H14	1.08024	1.2205	−0.346697
H15	1.18575	1.45239	−0.194002
H16	1.21764	1.33226	−0.303839
H17	0.688302	1.40697	−0.085473
H18	0.854789	1.15122	−0.10272
H19	0.844455	1.20902	0.015229
H20	0.95362	1.1721	0.099867
H21	0.915195	0.767069	0.080591
H22	0.989886	0.949793	0.133491
O1	0.665957	0.989914	−0.044850
O2	0.78196	1.43777	0.049752

(16)

Crystal data

Monoclinic, P21/c	c = 8.7 Å
a = 19.4 Å	β = 90.9°
b = 15.9 Å	V = 2702.33 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.509335	0.310091	0.526392
C2	0.54013	0.234854	0.484455
C3	0.512932	0.15948	0.534719
C4	0.455148	0.157381	0.628191
C5	0.425147	0.233568	0.669542
C6	0.452066	0.309623	0.619874
C7	0.430326	0.071954	0.675528
C8	0.326664	−0.019803	0.657556
C9	0.260975	−0.026471	0.592562
C10	0.222639	−0.102113	0.610457
C11	0.251163	−0.169234	0.6989
C12	0.317438	−0.158888	0.765262
C13	0.354573	−0.086926	0.745733
C14	0.1566	−0.113468	0.542127
C15	0.12083	−0.186821	0.562018
C16	0.148915	−0.25277	0.650904
C17	0.212898	−0.243963	0.717582
C18	0.231879	0.042822	0.496671
C19	0.180839	0.095694	0.550853
C20	0.153403	0.159877	0.454647
C21	0.176014	0.169331	0.307875
C22	0.227268	0.116511	0.247024
C23	0.25548	0.052144	0.342513
C24	0.250737	0.125764	0.094990
C25	0.300081	0.073248	0.037906
C26	0.32761	0.008878	0.131342
C27	0.305973	−0.001543	0.279516
C28	0.095169	0.108662	0.754237
C29	0.078095	0.093681	0.920437
C30	0.097266	0.026965	1.01633
C31	0.071796	0.019527	1.16431
C32	0.026255	0.078886	1.21958
C33	0.005494	0.145241	1.12601
C34	0.030545	0.151321	0.978423
Cl1	0.353942	0.23653	0.788777
Cl2	0.153462	−0.051287	0.956883
N1	0.363742	0.054256	0.634935
N2	0.159938	0.090095	0.704465
H1	0.006783	0.072735	1.33517
H2	0.087848	−0.033330	1.23446
H3	−0.030597	0.191639	1.16741
H4	0.01347	0.200998	0.901888
H5	0.339306	−0.209753	0.833174
H6	0.405536	−0.079865	0.795299
H7	0.119917	−0.310298	0.665869
H8	0.070348	−0.194154	0.508705
H9	0.235365	−0.294363	0.785729
H10	0.134537	−0.063283	0.473199
H11	0.113991	0.200439	0.499336
H12	0.154598	0.218838	0.235997
H13	0.327094	−0.051781	0.34973
H14	0.36617	−0.033126	0.085484
H15	0.228705	0.175327	0.024127
H16	0.317762	0.080784	−0.078914
H17	0.19091	0.056488	0.775688
H18	0.337929	0.099807	0.577421
H19	0.536711	0.100277	0.504552
H20	0.585035	0.234939	0.411962
H21	0.427992	0.367688	0.655266
H22	0.53009	0.369485	0.487591
O1	0.470132	0.023057	0.737801
O2	0.050828	0.139765	0.671271

(17)

Crystal data

Triclinic, P1	α = 66.2°
a = 16.6 Å	β = 106.3°
b = 8.8 Å	γ = 86.6°
c = 11.0 Å	V = 1380.55 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.878323	0.421935	0.811806
C2	0.959768	0.358211	0.913307
C3	0.969151	0.314288	1.05358
C4	0.898646	0.327956	1.09769
C5	0.817584	0.396006	0.992982
C6	0.807382	0.442433	0.851427
C7	0.918519	0.278145	1.25299
C8	0.860937	0.134968	1.44892
C9	0.792289	0.061622	1.47916
C10	0.786999	0.006380	1.61746
C11	0.850743	0.031618	1.72213
C12	0.918566	0.10844	1.6858
C13	0.92457	0.15858	1.55372
C14	0.719965	−0.073266	1.65514
C15	0.716085	−0.123537	1.78887
C16	0.778787	−0.097192	1.89195
C17	0.844736	−0.021382	1.85894
C18	0.728487	0.031173	1.36907
C19	0.649226	0.139767	1.28803
C20	0.59057	0.109382	1.18182
C21	0.611411	−0.026234	1.15821
C22	0.691273	−0.139406	1.23679
C23	0.750635	−0.110027	1.34349
C24	0.71354	−0.279398	1.21228
C25	0.79149	−0.387569	1.29014
C26	0.85022	−0.359807	1.39658
C27	0.830451	−0.22505	1.42283
C28	0.549697	0.369596	1.27459
C29	0.539268	0.516619	1.31008
C30	0.590254	0.539821	1.42456
C31	0.567552	0.678221	1.44746
C32	0.492967	0.79648	1.35652
C33	0.440361	0.77516	1.24336
C34	0.46318	0.636138	1.22258
Cl1	0.725442	0.435502	1.03133
Cl2	0.68433	0.397777	1.54729
N1	0.864987	0.184756	1.31265
N2	0.630452	0.284573	1.3071
H1	0.475948	0.904105	1.37508
H2	0.608762	0.691055	1.53753
H3	0.381403	0.865785	1.1722
H4	0.42213	0.6143	1.13745
H5	0.967278	0.127161	1.76566
H6	0.976617	0.216757	1.52649
H7	0.774736	−0.137328	1.99715
H8	0.664215	−0.184171	1.81567
H9	0.893634	−0.001024	1.93753
H10	0.671561	−0.093935	1.57638
H11	0.529319	0.194799	1.12101
H12	0.565938	−0.047286	1.07626
H13	0.875858	−0.20573	1.5057
H14	0.911625	−0.446242	1.45874
H15	0.667457	−0.299478	1.13033
H16	0.808018	−0.494589	1.27053
H17	0.680217	0.313927	1.36592
H18	0.817737	0.157344	1.24802
H19	1.03224	0.267545	1.13407
H20	1.0158	0.343924	0.883213
H21	0.743692	0.495741	0.773376
H22	0.869777	0.45771	0.701342
O1	0.979737	0.319287	1.31605
O2	0.484521	0.334078	1.21535

(18)

Crystal data

Monoclinic, P21/c	c = 19.7 Å
a = 10.9 Å	β = 57.0°
b = 15.2 Å	V = 2742.34 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.631511	0.836066	0.050323
C2	0.611775	0.918712	0.084949
C3	0.661728	0.992402	0.035734
C4	0.729762	0.986292	−0.048376
C5	0.748731	0.902381	−0.081759
C6	0.700668	0.82785	−0.032975
C7	0.776077	1.07364	−0.091267
C8	0.792734	1.16457	−0.198869
C9	0.857943	1.16584	−0.282123
C10	0.871711	1.2474	−0.321724
C11	0.819691	1.32617	−0.275263
C12	0.75335	1.32115	−0.190363
C13	0.73929	1.24297	−0.152701
C14	0.937121	1.25279	−0.406614
C15	0.950582	1.33206	−0.443322
C16	0.899251	1.4099	−0.397247
C17	0.835066	1.40675	−0.314888
C18	0.910939	1.08332	−0.330418
C19	1.05402	1.05463	−0.362892
C20	1.10434	0.975861	−0.408871
C21	1.01318	0.928022	−0.422254
C22	0.867902	0.954901	−0.391605
C23	0.816744	1.03381	−0.34534
C24	0.772943	0.906197	−0.405469
C25	0.632357	0.933898	−0.375024
C26	0.581233	1.01201	−0.329263
C27	0.67071	1.06069	−0.314742
C28	1.28749	1.08875	−0.3738
C29	1.36341	1.15851	−0.355418
C30	1.30877	1.20248	−0.281926
C31	1.39567	1.26202	−0.272599
C32	1.53806	1.27839	−0.336571
C33	1.59506	1.23438	−0.409805
C34	1.50862	1.17442	−0.41829
Cl1	0.838472	0.884906	−0.185902
Cl2	1.13268	1.18426	−0.198266
N1	0.772832	1.08406	−0.159143
N2	1.14576	1.10539	−0.349312
H1	1.60465	1.32511	−0.328736
H2	1.35058	1.29463	−0.214744
H3	1.70677	1.24622	−0.45979
H4	1.55171	1.13744	−0.473905
H5	0.712571	1.38102	−0.154808
H6	0.68993	1.23989	−0.087972
H7	0.910546	1.4721	−0.427051
H8	1.00108	1.33485	−0.508427
H9	0.794981	1.46628	−0.278726
H10	0.97651	1.19307	−0.442321
H11	1.21532	0.954988	−0.432484
H12	1.05315	0.867865	−0.457453
H13	0.630611	1.1209	−0.279798
H14	0.470054	1.0339	−0.30541
H15	0.813877	0.846199	−0.440854
H16	0.56042	0.896053	−0.386033
H17	1.09952	1.16073	−0.316768
H18	0.764941	1.02996	−0.186275
H19	0.651033	1.05745	0.060745
H20	0.558608	0.925647	0.149968
H21	0.718791	0.763853	−0.061011
H22	0.59394	0.777599	0.087901
O1	0.808364	1.13303	−0.061945
O2	1.35643	1.02362	−0.411506

(19)

Crystal data

Monoclinic, C2/c	c = 30.1 Å
a = 19.0 Å	β = 60.9°
b = 11.4 Å	V = 5677.08 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.171372	0.237564	0.353457
C2	0.144079	0.284361	0.321875
C3	0.072751	0.242882	0.325382
C4	0.028341	0.153844	0.359738
C5	0.056871	0.107756	0.391145
C6	0.127651	0.149899	0.388313
C7	−0.042890	0.103281	0.357526
C8	−0.15025	0.17297	0.339684
C9	−0.216021	0.247734	0.356432
C10	−0.268313	0.238441	0.334853
C11	−0.252422	0.152158	0.296668
C12	−0.183893	0.079077	0.280439
C13	−0.133604	0.089167	0.30074
C14	−0.336327	0.312559	0.350286
C15	−0.386016	0.300825	0.329297
C16	−0.370391	0.214927	0.291764
C17	−0.304733	0.142302	0.275819
C18	−0.231823	0.339414	0.395593
C19	−0.285448	0.319527	0.446899
C20	−0.302214	0.410258	0.483286
C21	−0.265635	0.517652	0.468433
C22	−0.210477	0.542258	0.41697
C23	−0.194147	0.45214	0.380251
C24	−0.171798	0.652766	0.401095
C25	−0.118849	0.674557	0.350775
C26	−0.102778	0.585937	0.314176
C27	−0.139418	0.477861	0.328434
C28	−0.366996	0.166152	0.510124
C29	−0.404042	0.045823	0.515808
C30	−0.37175	−0.053278	0.484631
C31	−0.41315	−0.159891	0.496631
C32	−0.487591	−0.169504	0.540176
C33	−0.520208	−0.072965	0.572275
C34	−0.478194	0.032321	0.560254
Cl1	0.003662	−0.000121	0.435763
Cl2	−0.276993	−0.052010	0.430433
N1	−0.096069	0.186524	0.358286
N2	−0.321335	0.208491	0.461825
H1	−0.519488	−0.252897	0.549128
H2	−0.386013	−0.234849	0.471749
H3	−0.577911	−0.080018	0.606735
H4	−0.501337	0.108094	0.585179
H5	−0.171119	0.014168	0.250931
H6	−0.082026	0.031763	0.288514
H7	−0.410198	0.206668	0.275533
H8	−0.437836	0.358409	0.341701
H9	−0.291835	0.075924	0.246827
H10	−0.348683	0.379125	0.379043
H11	−0.343482	0.391482	0.522794
H12	−0.278947	0.585816	0.496783
H13	−0.127267	0.410654	0.299933
H14	−0.061305	0.60365	0.274325
H15	−0.185023	0.720259	0.429706
H16	−0.089531	0.759671	0.339008
H17	−0.307338	0.151455	0.432854
H18	−0.097148	0.264065	0.375093
H19	0.050874	0.278487	0.300849
H20	0.178039	0.35281	0.294659
H21	0.147962	0.113642	0.413476
H22	0.226858	0.269369	0.351252
O1	−0.048298	−0.001365	0.351095
O2	−0.38311	0.222257	0.548596

(20)

Crystal data

Monoclinic, P21/a	c = 13.1 Å
a = 12.3 Å	β = 77.3°
b = 17.6 Å	V = 2776.38 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.409446	0.716077	0.921938
C2	0.495371	0.664163	0.918093
C3	0.478019	0.587835	0.899235
C4	0.375216	0.562209	0.884351
C5	0.289736	0.615238	0.888643
C6	0.306777	0.69181	0.906665
C7	0.357999	0.478019	0.875577
C8	0.468044	0.367222	0.792891
C9	0.569147	0.347069	0.728224
C10	0.60712	0.270131	0.727968
C11	0.540112	0.214739	0.792077
C12	0.437169	0.237963	0.855108
C13	0.401289	0.311621	0.856079
C14	0.710872	0.246562	0.66573
C15	0.745355	0.172304	0.666714
C16	0.67835	0.117548	0.729693
C17	0.577804	0.138647	0.79113
C18	0.642334	0.404232	0.662641
C19	0.633884	0.416975	0.559735
C20	0.705736	0.469526	0.495626
C21	0.784806	0.507577	0.534197
C22	0.797477	0.49629	0.637589
C23	0.725752	0.443456	0.702182
C24	0.878623	0.535763	0.678316
C25	0.889078	0.523941	0.77905
C26	0.818424	0.471551	0.843169
C27	0.738972	0.432216	0.80586
C28	0.524139	0.383171	0.42755
C29	0.446765	0.322902	0.402804
C30	0.442406	0.245561	0.429783
C31	0.367194	0.196522	0.3983
C32	0.295117	0.223556	0.339024
C33	0.299382	0.299679	0.309382
C34	0.374974	0.347824	0.340457
Cl1	0.161112	0.587639	0.868015
Cl2	0.532953	0.204142	0.49864
N1	0.433593	0.443394	0.79638
N2	0.553268	0.376449	0.521869
H1	0.236652	0.184814	0.315335
H2	0.366792	0.137019	0.42013
H3	0.244421	0.321356	0.261966
H4	0.381297	0.40713	0.316995
H5	0.385407	0.195939	0.903752
H6	0.322629	0.329094	0.904576
H7	0.706634	0.059052	0.729492
H8	0.825097	0.155568	0.618483
H9	0.525357	0.097205	0.840281
H10	0.763098	0.288123	0.61692
H11	0.695543	0.479015	0.416924
H12	0.839326	0.547704	0.484549
H13	0.685628	0.391465	0.855277
H14	0.827361	0.461941	0.922622
H15	0.932662	0.575788	0.627989
H16	0.951655	0.554497	0.809483
H17	0.515399	0.335056	0.570465
H18	0.484402	0.478714	0.746667
H19	0.544831	0.546982	0.896404
H20	0.575639	0.682832	0.929856
H21	0.239452	0.731855	0.908473
H22	0.421945	0.775887	0.936442
O1	0.286047	0.444997	0.938317
O2	0.555182	0.434531	0.365316

(21)

Crystal data

Monoclinic, I2/c	c = 18.5 Å
a = 19.0 Å	β = 84.8°
b = 15.6 Å	V = 5483.38 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.565481	0.7051	0.849506
C2	0.578042	0.770856	0.799338
C3	0.597203	0.750987	0.727387
C4	0.605332	0.666383	0.70248
C5	0.591324	0.601498	0.75419
C6	0.571775	0.620617	0.826717
C7	0.625726	0.659788	0.621787
C8	0.682718	0.56685	0.525071
C9	0.694931	0.480652	0.508445
C10	0.718073	0.456235	0.435905
C11	0.727823	0.520156	0.380889
C12	0.714416	0.606603	0.400289
C13	0.692605	0.629985	0.469978
C14	0.731551	0.369544	0.416184
C15	0.753454	0.347803	0.345901
C16	0.763092	0.411232	0.291609
C17	0.750451	0.495622	0.308964
C18	0.684418	0.41378	0.565934
C19	0.739292	0.391895	0.607543
C20	0.728607	0.327852	0.661973
C21	0.664549	0.288004	0.673815
C22	0.607412	0.308357	0.633069
C23	0.617566	0.372475	0.578289
C24	0.541014	0.26748	0.645297
C25	0.48644	0.288903	0.60512
C26	0.496331	0.352365	0.550879
C27	0.560137	0.393121	0.537676
C28	0.86125	0.431168	0.63291
C29	0.924472	0.487101	0.60999
C30	0.931307	0.557453	0.562726
C31	0.994832	0.601684	0.550209
C32	1.05336	0.576805	0.584546
C33	1.04814	0.507648	0.632065
C34	0.98465	0.464464	0.644302
Cl1	0.593983	0.492866	0.732499
Cl2	0.861906	0.597149	0.517
N1	0.661747	0.587967	0.597481
N2	0.80482	0.432381	0.592206
H1	1.10258	0.611717	0.574218
H2	0.997484	0.655869	0.513441
H3	1.09331	0.487495	0.65964
H4	0.978891	0.410974	0.681692
H5	0.721787	0.655561	0.358581
H6	0.681684	0.696109	0.484138
H7	0.780438	0.393038	0.236279
H8	0.763411	0.28109	0.331894
H9	0.757638	0.545105	0.267676
H10	0.724043	0.320385	0.457584
H11	0.771823	0.311852	0.6935
H12	0.657174	0.23911	0.715587
H13	0.567327	0.441837	0.495874
H14	0.45297	0.369146	0.519266
H15	0.534125	0.218769	0.687267
H16	0.435665	0.257277	0.6149
H17	0.807554	0.472104	0.548838
H18	0.664813	0.539258	0.633127
H19	0.606233	0.801028	0.686988
H20	0.572811	0.83732	0.816088
H21	0.561149	0.568339	0.864676
H22	0.550318	0.71912	0.906186
O1	0.61287	0.719701	0.582638
O2	0.863871	0.385655	0.68638

(22)

Crystal data

Triclinic, P1	α = 98.7°
a = 12.1 Å	β = 93.5°
b = 11.2 Å	γ = 73.7°
c = 11.0 Å	V = 1413.98 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.825228	0.180305	0.561922
C2	0.844752	0.133676	0.437871
C3	0.868163	0.208938	0.359591
C4	0.870795	0.332427	0.400437
C5	0.852737	0.376379	0.526321
C6	0.830295	0.301066	0.606155
C7	0.897063	0.400054	0.30204
C8	0.862504	0.612243	0.241154
C9	0.783642	0.730496	0.252418
C10	0.7984	0.821489	0.18153
C11	0.893424	0.790302	0.100375
C12	0.971911	0.669478	0.093715
C13	0.957993	0.582606	0.161817
C14	0.72058	0.943172	0.188422
C15	0.736014	1.0284	0.118262
C16	0.829924	0.997086	0.037873
C17	0.906983	0.880304	0.029493
C18	0.684572	0.764506	0.337679
C19	0.576563	0.755163	0.292862
C20	0.480785	0.789965	0.372232
C21	0.493879	0.834393	0.493856
C22	0.601186	0.84777	0.54353
C23	0.697648	0.813084	0.464024
C24	0.615047	0.895247	0.668845
C25	0.719675	0.909084	0.714497
C26	0.815033	0.8761	0.635781
C27	0.804518	0.829244	0.51385
C28	0.465915	0.725933	0.096383
C29	0.488939	0.672863	−0.036865
C30	0.414686	0.614095	−0.109667
C31	0.43649	0.570135	−0.233941
C32	0.531758	0.585347	−0.287988
C33	0.606087	0.644148	−0.217755
C34	0.584443	0.686924	−0.093664
Cl1	0.861346	0.524584	0.593151
Cl2	0.296144	0.587143	−0.048959
N1	0.846881	0.526298	0.313898
N2	0.564961	0.710852	0.167926
H1	0.54745	0.551146	−0.38511
H2	0.378179	0.52374	−0.287353
H3	0.680248	0.657431	−0.259226
H4	0.640771	0.736509	−0.040404
H5	1.04507	0.645727	0.032965
H6	1.01732	0.489826	0.154917
H7	0.841066	1.06551	−0.016851
H8	0.675369	1.12096	0.124905
H9	0.979959	0.855025	−0.031709
H10	0.648375	0.968337	0.250386
H11	0.398051	0.782319	0.334042
H12	0.420194	0.860597	0.554137
H13	0.878197	0.804373	0.453877
H14	0.897466	0.888112	0.671978
H15	0.540781	0.920891	0.728275
H16	0.729324	0.945721	0.810742
H17	0.639902	0.666728	0.124505
H18	0.791284	0.564338	0.38376
H19	0.885488	0.174261	0.262873
H20	0.842244	0.038957	0.40237
H21	0.817552	0.338178	0.702985
H22	0.807022	0.122734	0.624865
O1	0.957858	0.340875	0.215924
O2	0.369324	0.777734	0.134768

(23)

Crystal data

Monoclinic, P21/n	c = 10.9 Å
a = 14.4 Å	β = 70.8°
b = 19.0 Å	V = 2828.01 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.614796	0.679819	0.781768
C2	0.555323	0.738961	0.819218
C3	0.567311	0.795103	0.734193
C4	0.638132	0.793388	0.610815
C5	0.696947	0.733532	0.574828
C6	0.685956	0.677076	0.659681
C7	0.647978	0.856866	0.524846
C8	0.617173	0.896407	0.325318
C9	0.63129	0.873297	0.199945
C10	0.628372	0.923542	0.103312
C11	0.612923	0.996113	0.136633
C12	0.600187	1.0168	0.265717
C13	0.60164	0.968662	0.357987
C14	0.641237	0.903495	−0.026440
C15	0.638729	0.952643	−0.117541
C16	0.623346	1.02435	−0.084152
C17	0.610766	1.04545	0.040562
C18	0.651132	0.798239	0.161201
C19	0.747369	0.773615	0.11236
C20	0.766245	0.702656	0.071191
C21	0.689981	0.658466	0.077237
C22	0.591269	0.681451	0.122893
C23	0.571788	0.752664	0.164416
C24	0.512096	0.636313	0.127853
C25	0.416968	0.660155	0.171842
C26	0.397393	0.730621	0.212656
C27	0.47259	0.775707	0.209275
C28	0.922542	0.809748	0.056286
C29	0.987315	0.872222	0.054215
C30	0.976807	0.923253	0.15029
C31	1.04635	0.976328	0.134728
C32	1.12742	0.979453	0.022582
C33	1.13994	0.928912	−0.073774
C34	1.07102	0.87583	−0.056723
Cl1	0.786945	0.728368	0.42305
Cl2	0.878483	0.923067	0.295121
N1	0.613879	0.847313	0.423016
N2	0.823453	0.820921	0.104259
H1	1.18098	1.02117	0.011258
H2	1.03616	1.01461	0.21168
H3	1.20348	0.930588	−0.161386
H4	1.08042	0.834814	−0.128859
H5	0.58855	1.07206	0.291344
H6	0.592652	0.984647	0.456355
H7	0.621525	1.06261	−0.15715
H8	0.648623	0.936095	−0.216275
H9	0.598911	1.10054	0.067640
H10	0.652973	0.848445	−0.053036
H11	0.841614	0.684974	0.034839
H12	0.705372	0.604253	0.045642
H13	0.456907	0.829923	0.240244
H14	0.322074	0.749399	0.246912
H15	0.528262	0.582215	0.095873
H16	0.356767	0.625099	0.175181
H17	0.800972	0.869451	0.139582
H18	0.595303	0.79765	0.407598
H19	0.522066	0.841811	0.76306
H20	0.499739	0.741384	0.914551
H21	0.733341	0.631605	0.629216
H22	0.60626	0.635674	0.847604
O1	0.680003	0.912227	0.550446
O2	0.960565	0.753983	0.010736

(24)

Crystal data

Monoclinic, P21/a	c = 12.3 Å
a = 15.3 Å	β = 75.1°
b = 15.3 Å	V = 2779.8 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.63645	0.981944	0.518543
C2	0.675081	1.02757	0.419867
C3	0.656182	1.00236	0.319958
C4	0.596746	0.933505	0.315653
C5	0.559619	0.887964	0.415768
C6	0.579338	0.911883	0.516317
C7	0.586246	0.91473	0.199101
C8	0.475104	0.869287	0.093549
C9	0.390881	0.829998	0.105996
C10	0.360478	0.809019	0.008445
C11	0.416572	0.828476	−0.100839
C12	0.501013	0.869095	−0.109033
C13	0.530049	0.889357	−0.015553
C14	0.275516	0.76868	0.016317
C15	0.248209	0.748697	−0.078889
C16	0.303963	0.767931	−0.18688
C17	0.386407	0.807078	−0.19728
C18	0.331028	0.81123	0.220082
C19	0.336193	0.732589	0.274734
C20	0.277467	0.715421	0.382423
C21	0.215154	0.776758	0.433078
C22	0.206993	0.857729	0.380922
C23	0.265564	0.875183	0.272435
C24	0.142542	0.921236	0.433122
C25	0.13568	0.999213	0.380695
C26	0.193422	1.01662	0.273359
C27	0.256688	0.956348	0.220455
C28	0.429631	0.597641	0.263477
C29	0.497751	0.546388	0.177064
C30	0.489732	0.455896	0.165365
C31	0.554432	0.409514	0.086088
C32	0.628226	0.452807	0.017695
C33	0.637204	0.542674	0.027598
C34	0.571982	0.588676	0.106244
Cl1	0.490692	0.796623	0.420835
Cl2	0.397898	0.398216	0.245396
N1	0.502213	0.889714	0.191306
N2	0.399971	0.671078	0.219649
H1	0.67852	0.415933	−0.043519
H2	0.546122	0.339593	0.078364
H3	0.69467	0.576958	−0.025337
H4	0.579573	0.658734	0.1153
H5	0.543739	0.884658	−0.192051
H6	0.594971	0.919853	−0.022656
H7	0.281407	0.751746	−0.261349
H8	0.182969	0.717818	−0.071026
H9	0.429977	0.822342	−0.279919
H10	0.232112	0.753859	0.099025
H11	0.283915	0.653929	0.42302
H12	0.170445	0.763239	0.515568
H13	0.30058	0.970206	0.13774
H14	0.187683	1.07833	0.23206
H15	0.098452	0.906934	0.515766
H16	0.085988	1.04751	0.421402
H17	0.42716	0.68271	0.136825
H18	0.454492	0.879137	0.264171
H19	0.687239	1.03531	0.241344
H20	0.720571	1.08186	0.420545
H21	0.550078	0.874535	0.591929
H22	0.651097	1.00026	0.597424
O1	0.650789	0.926337	0.118
O2	0.404573	0.575105	0.361649

(25)

Crystal data

Triclinic, P1	α = 64.4°
a = 13.8 Å	β = 77.1°
b = 10.3 Å	γ = 96.2°
c = 11.6 Å	V = 1402.52 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.173127	0.626313	0.471166
C2	0.201653	0.700642	0.331811
C3	0.181743	0.623604	0.263003
C4	0.133007	0.472575	0.330724
C5	0.102977	0.400663	0.471146
C6	0.124087	0.476332	0.540821
C7	0.10279	0.398976	0.252519
C8	0.169015	0.325923	0.081599
C9	0.233234	0.235447	0.066572
C10	0.213715	0.154324	−0.003600
C11	0.129155	0.167551	−0.056417
C12	0.065547	0.260203	−0.037016
C13	0.083967	0.33618	0.030950
C14	0.274779	0.057123	−0.020200
C15	0.25405	−0.020105	−0.087010
C16	0.171288	−0.004829	−0.140805
C17	0.110069	0.08697	−0.125205
C18	0.320201	0.217009	0.124536
C19	0.421003	0.279346	0.041965
C20	0.502891	0.254391	0.098319
C21	0.482983	0.169469	0.233784
C22	0.382126	0.102759	0.321199
C23	0.299142	0.1259	0.265683
C24	0.36187	0.012076	0.460836
C25	0.263451	−0.055180	0.543219
C26	0.181258	−0.033897	0.488473
C27	0.198319	0.054318	0.353553
C28	0.526108	0.466703	−0.187108
C29	0.525552	0.558376	−0.329809
C30	0.444591	0.607739	−0.377689
C31	0.458493	0.696307	−0.51381
C32	0.554254	0.738262	−0.606089
C33	0.636469	0.693096	−0.561628
C34	0.621609	0.605992	−0.425842
Cl1	0.039874	0.214507	0.563742
Cl2	0.321337	0.567299	−0.271321
N1	0.182675	0.403838	0.153747
N2	0.438338	0.364947	−0.096743
H1	0.564323	0.806922	−0.712044
H2	0.393659	0.732271	−0.545893
H3	0.712061	0.726108	−0.632368
H4	0.684891	0.571682	−0.388525
H5	0.000763	0.269916	−0.076496
H6	0.034382	0.405614	0.046592
H7	0.155925	−0.066332	−0.193594
H8	0.301725	−0.094100	−0.098084
H9	0.045462	0.098939	−0.165059
H10	0.338122	0.043229	0.021743
H11	0.580293	0.304897	0.032634
H12	0.546337	0.151435	0.275731
H13	0.134196	0.069267	0.313134
H14	0.103465	−0.087594	0.553766
H15	0.426065	−0.003873	0.501308
H16	0.248534	−0.12492	0.650183
H17	0.374811	0.367821	−0.126781
H18	0.253295	0.423755	0.162704
H19	0.203372	0.680963	0.154098
H20	0.239118	0.818028	0.276727
H21	0.101241	0.41696	0.649532
H22	0.188528	0.684697	0.526459
O1	0.013759	0.345481	0.273195
O2	0.60628	0.482243	−0.160882

(26)

Crystal data

Triclinic, P1	α = 61.8°
a = 15.0 Å	β = 61.1°
b = 10.4 Å	γ = 74.8°
c = 11.6 Å	V = 1392.63 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.568402	0.897902	0.187447
C2	0.63696	0.909924	0.048289
C3	0.614823	0.849992	−0.018884
C4	0.524241	0.778483	0.048935
C5	0.457554	0.764842	0.190139
C6	0.479344	0.824406	0.258664
C7	0.515397	0.718253	−0.040737
C8	0.393264	0.668373	−0.100971
C9	0.290167	0.660239	−0.059751
C10	0.260747	0.611238	−0.132227
C11	0.337329	0.572439	−0.247118
C12	0.440899	0.585769	−0.287075
C13	0.469199	0.632864	−0.217693
C14	0.156847	0.599751	−0.093876
C15	0.130729	0.551613	−0.165039
C16	0.20668	0.512758	−0.278268
C17	0.307811	0.523248	−0.318236
C18	0.210565	0.707032	0.056025
C19	0.174522	0.610345	0.201014
C20	0.098531	0.656473	0.310236
C21	0.060422	0.797199	0.274091
C22	0.095179	0.900645	0.12839
C23	0.170948	0.8547	0.018393
C24	0.057052	1.04706	0.089555
C25	0.092010	1.14538	−0.052702
C26	0.166888	1.10035	−0.161983
C27	0.205291	0.958871	−0.127608
C28	0.198112	0.363713	0.375897
C29	0.204822	0.206966	0.401537
C30	0.146425	0.148723	0.374369
C31	0.149853	−0.000518	0.414543
C32	0.211423	−0.093340	0.483234
C33	0.268285	−0.037897	0.514275
C34	0.26332	0.11057	0.475544
Cl1	0.347297	0.666668	0.291881
Cl2	0.065296	0.258211	0.292463
N1	0.42008	0.719271	−0.029644
N2	0.212153	0.465215	0.239264
H1	0.213986	−0.209463	0.51372
H2	0.103571	−0.042584	0.392427
H3	0.315464	−0.110279	0.569615
H4	0.304794	0.15589	0.502019
H5	0.499349	0.558107	−0.375823
H6	0.548452	0.642001	−0.248328
H7	0.18485	0.474887	−0.333522
H8	0.050799	0.543497	−0.134015
H9	0.367047	0.49398	−0.405471
H10	0.098005	0.629818	−0.007176
H11	0.072675	0.579206	0.422299
H12	0.002310	0.831092	0.35864
H13	0.262636	0.925036	−0.212418
H14	0.194345	1.17827	−0.274467
H15	−0.000667	1.08013	0.174951
H16	0.062232	1.25749	−0.081394
H17	0.242643	0.427971	0.160768
H18	0.360647	0.7493	0.046617
H19	0.667644	0.85541	−0.126169
H20	0.707399	0.965595	−0.007490
H21	0.426302	0.811004	0.368382
H22	0.584535	0.944068	0.2418
O1	0.593585	0.678175	−0.123101
O2	0.180623	0.393903	0.475129

(27)

Crystal data

Monoclinic, C2/c	c = 30.2 Å
a = 10.9 Å	β = 117.6°
b = 19.2 Å	V = 5605.18 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.420378	0.968135	0.057301
C2	0.564257	0.969938	0.083955
C3	0.642442	0.934761	0.065743
C4	0.581424	0.89777	0.020541
C5	0.436291	0.896099	−0.005232
C6	0.356707	0.930875	0.012968
C7	0.686996	0.863624	0.008131
C8	0.726833	0.813674	−0.060129
C9	0.66248	0.796903	−0.110853
C10	0.740485	0.765091	−0.132489
C11	0.883644	0.750005	−0.101831
C12	0.944215	0.767765	−0.050575
C13	0.869722	0.798899	−0.029908
C14	0.680368	0.748063	−0.18408
C15	0.757969	0.717477	−0.203895
C16	0.899395	0.702238	−0.173389
C17	0.960608	0.718312	−0.123404
C18	0.512798	0.812803	−0.142713
C19	0.410136	0.764899	−0.149169
C20	0.268159	0.781423	−0.17969
C21	0.230996	0.844585	−0.202941
C22	0.331074	0.895253	−0.197423
C23	0.473599	0.878937	−0.167003
C24	0.293706	0.960974	−0.221016
C25	0.393029	1.00923	−0.215047
C26	0.534298	0.99328	−0.185066
C27	0.573734	0.929908	−0.161702
C28	0.361922	0.648055	−0.125911
C29	0.42018	0.575607	−0.114728
C30	0.473283	0.539905	−0.142445
C31	0.511904	0.470329	−0.132717
C32	0.497262	0.435653	−0.095072
C33	0.442175	0.469936	−0.067641
C34	0.402305	0.538934	−0.078088
Cl1	0.343793	0.849243	−0.060385
Cl2	0.491421	0.580422	−0.190684
N1	0.647595	0.846624	−0.040567
N2	0.448378	0.699964	−0.125539
H1	0.527984	0.381488	−0.087539
H2	0.552319	0.443937	−0.154966
H3	0.429175	0.442747	−0.038577
H4	0.355568	0.566079	−0.058140
H5	1.05334	0.756519	−0.027082
H6	0.917113	0.812477	0.009249
H7	0.959338	0.677983	−0.189596
H8	0.710117	0.704988	−0.24348
H9	1.06952	0.707057	−0.099518
H10	0.571814	0.759843	−0.207811
H11	0.190539	0.743593	−0.183466
H12	0.122013	0.856418	−0.226137
H13	0.682689	0.918073	−0.138834
H14	0.612729	1.03149	−0.180466
H15	0.184448	0.972432	−0.244025
H16	0.363406	1.05952	−0.233309
H17	0.549114	0.687106	−0.112971
H18	0.547843	0.855691	−0.065815
H19	0.754642	0.934437	0.086001
H20	0.615333	0.998445	0.118881
H21	0.244734	0.927967	−0.007949
H22	0.357212	0.995223	0.070993
O1	0.804298	0.854748	0.042029
O2	0.242202	0.657242	−0.134299

(28)

Crystal data

Triclinic, P1	α = 81.6°
a = 11.3 Å	β = 87.5°
b = 10.9 Å	γ = 96.8°
c = 11.8 Å	V = 1424.21 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.851639	0.193947	0.675585
C2	0.854094	0.069796	0.659681
C3	0.96238	0.027539	0.637161
C4	1.06947	0.107783	0.629048
C5	1.06503	0.232544	0.645305
C6	0.956924	0.275101	0.668896
C7	1.18362	0.059926	0.597499
C8	1.27793	−0.137802	0.639351
C9	1.27404	−0.247545	0.718268
C10	1.35679	−0.33433	0.703005
C11	1.44351	−0.306783	0.608465
C12	1.44356	−0.194336	0.530835
C13	1.36352	−0.112001	0.544684
C14	1.35671	−0.44802	0.779775
C15	1.43868	−0.528623	0.764103
C16	1.52483	−0.500573	0.670957
C17	1.52666	−0.391857	0.594692
C18	1.18481	−0.275152	0.818279
C19	1.22054	−0.257861	0.927096
C20	1.13809	−0.28607	1.02411
C21	1.02227	−0.330576	1.01112
C22	0.981647	−0.350289	0.902712
C23	1.06444	−0.323243	0.80499
C24	0.862005	−0.396424	0.88881
C25	0.824733	−0.415623	0.782898
C26	0.906608	−0.389966	0.686201
C27	1.02339	−0.345083	0.696744
C28	1.40318	−0.221329	1.03412
C29	1.53299	−0.173879	1.00918
C30	1.60032	−0.112589	1.08616
C31	1.72148	−0.074263	1.06232
C32	1.77794	−0.097790	0.962164
C33	1.71324	−0.159412	0.885108
C34	1.59229	−0.196511	0.908873
Cl1	1.19326	0.337584	0.641613
Cl2	1.53669	−0.075319	1.21122
N1	1.19362	−0.057190	0.656011
N2	1.33935	−0.212375	0.937361
H1	1.87256	−0.067887	0.944859
H2	1.77055	−0.025625	1.12295
H3	1.75646	−0.17941	0.807087
H4	1.54353	−0.248694	0.85011
H5	1.50914	−0.173212	0.458454
H6	1.3648	−0.025422	0.485854
H7	1.58899	−0.565229	0.65971
H8	1.43699	−0.615012	0.823971
H9	1.59203	−0.36932	0.522153
H10	1.2905	−0.470936	0.851393
H11	1.16919	−0.272802	1.10737
H12	0.959425	−0.351414	1.08568
H13	1.08617	−0.326999	0.622244
H14	0.877153	−0.406687	0.602762
H15	0.80005	−0.416545	0.964072
H16	0.732766	−0.451129	0.773277
H17	1.38484	−0.173789	0.862582
H18	1.13263	−0.090189	0.721849
H19	0.964285	−0.069158	0.623561
H20	0.772284	0.005900	0.664707
H21	0.956326	0.371815	0.682244
H22	0.767742	0.228299	0.693536
O1	1.25572	0.117672	0.523413
O2	1.36072	−0.265732	1.12999

(29)

Crystal data

Triclinic, P1	α = 77.9°
a = 11.2 Å	β = 123.5°
b = 10.1 Å	γ = 116.9°
c = 16.7 Å	V = 1392.66 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.658069	0.203569	0.363129
C2	0.508122	0.11238	0.291318
C3	0.381248	0.064808	0.303074
C4	0.399615	0.108603	0.385023
C5	0.551814	0.200658	0.456479
C6	0.679825	0.247218	0.445572
C7	0.258277	0.056954	0.393856
C8	0.006463	−0.166542	0.351295
C9	−0.110312	−0.279665	0.279409
C10	−0.256393	−0.369303	0.274701
C11	−0.280719	−0.341254	0.343863
C12	−0.158127	−0.225072	0.4158
C13	−0.017812	−0.140093	0.420409
C14	−0.379697	−0.485564	0.202741
C15	−0.51933	−0.569465	0.199789
C16	−0.543023	−0.541816	0.268423
C17	−0.425918	−0.429861	0.338871
C18	−0.080705	−0.307027	0.20866
C19	−0.101824	−0.221844	0.128263
C20	−0.069737	−0.247467	0.062840
C21	−0.019466	−0.356727	0.078186
C22	0.002419	−0.446614	0.158345
C23	−0.028459	−0.421136	0.224891
C24	0.054129	−0.559783	0.174333
C25	0.075243	−0.644855	0.253042
C26	0.045221	−0.619731	0.319142
C27	−0.005117	−0.510851	0.305689
C28	−0.220688	−0.044349	0.032137
C29	−0.2716	0.071046	0.033212
C30	−0.29614	0.101955	0.099966
C31	−0.347305	0.212554	0.085817
C32	−0.375644	0.295139	0.004505
C33	−0.353894	0.26612	−0.063449
C34	−0.303702	0.155509	−0.048812
Cl1	0.590817	0.256297	0.563136
Cl2	−0.268413	0.005431	0.204468
N1	0.150922	−0.085796	0.356086
N2	−0.152376	−0.110527	0.11582
H1	−0.41511	0.381218	−0.005500
H2	−0.36477	0.232392	0.139321
H3	−0.376313	0.329116	−0.12774
H4	−0.287718	0.129239	−0.101169
H5	−0.176363	−0.204206	0.468783
H6	0.074957	−0.050328	0.474815
H7	−0.653986	−0.609167	0.265227
H8	−0.612517	−0.657956	0.144081
H9	−0.442893	−0.407378	0.392037
H10	−0.362127	−0.507224	0.149747
H11	−0.088690	−0.181311	0.000400
H12	0.004261	−0.375477	0.027440
H13	−0.028458	−0.492807	0.356729
H14	0.062019	−0.687363	0.381297
H15	0.076865	−0.577942	0.122896
H16	0.114932	−0.731414	0.264691
H17	−0.151224	−0.088794	0.172912
H18	0.178356	−0.1414	0.32926
H19	0.263904	−0.003161	0.245407
H20	0.48964	0.078220	0.226401
H21	0.796247	0.317326	0.502536
H22	0.758722	0.241281	0.355302
O1	0.239633	0.135497	0.42864
O2	−0.240876	−0.073201	−0.043267

(30)

Crystal data

Triclinic, P1	α = 84.7°
a = 10.7 Å	β = 67.1°
b = 14.6 Å	γ = 96.1°
c = 9.8 Å	V = 1396.9 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.107215	0.988157	0.18767
C2	0.20251	1.05435	0.073874
C3	0.238688	1.0403	−0.072928
C4	0.183719	0.960779	−0.112863
C5	0.087839	0.895273	0.004398
C6	0.050013	0.908931	0.152554
C7	0.238425	0.961645	−0.28014
C8	0.255782	0.868956	−0.483052
C9	0.189781	0.7911	−0.514007
C10	0.226185	0.774696	−0.664278
C11	0.329606	0.838729	−0.782526
C12	0.393719	0.916704	−0.746084
C13	0.358967	0.932012	−0.601636
C14	0.162318	0.696245	−0.701042
C15	0.199181	0.68244	−0.846823
C16	0.301551	0.745969	−0.963556
C17	0.365163	0.822497	−0.93159
C18	0.082768	0.723848	−0.389665
C19	0.118001	0.651254	−0.317055
C20	0.014480	0.587813	−0.199458
C21	−0.120528	0.598041	−0.157267
C22	−0.161307	0.670793	−0.227928
C23	−0.057965	0.734812	−0.346222
C24	−0.300795	0.681617	−0.184302
C25	−0.337518	0.752924	−0.254448
C26	−0.235483	0.816411	−0.371419
C27	−0.099232	0.80771	−0.416403
C28	0.317664	0.595637	−0.287584
C29	0.467579	0.58658	−0.365369
C30	0.57158	0.641817	−0.490367
C31	0.705508	0.622373	−0.545543
C32	0.738727	0.547075	−0.477131
C33	0.637976	0.491659	−0.351988
C34	0.505372	0.512019	−0.297603
Cl1	0.005609	0.793076	−0.022029
Cl2	0.544494	0.740462	−0.583022
N1	0.217903	0.880729	−0.333235
N2	0.257236	0.641632	−0.366749
H1	0.843366	0.532449	−0.521384
H2	0.782963	0.667232	−0.641877
H3	0.662665	0.432945	−0.296673
H4	0.425209	0.470911	−0.198967
H5	0.47282	0.965656	−0.83563
H6	0.407695	0.992426	−0.575442
H7	0.329562	0.734094	−1.07827
H8	0.148958	0.622065	−0.872677
H9	0.444144	0.871965	−1.0204
H10	0.083160	0.647262	−0.611962
H11	0.044501	0.532795	−0.143293
H12	−0.199089	0.549086	−0.067217
H13	−0.021375	0.856773	−0.50651
H14	−0.265043	0.872758	−0.426474
H15	−0.378357	0.632299	−0.093928
H16	−0.44479	0.760718	−0.220257
H17	0.31888	0.676687	−0.46866
H18	0.154952	0.826136	−0.258483
H19	0.311348	1.09124	−0.163994
H20	0.248227	1.1168	0.099278
H21	−0.024937	0.856636	0.239422
H22	0.076966	0.9978	0.303584
O1	0.30196	1.03416	−0.361593
O2	0.254819	0.55899	−0.158088

(31)

Crystal data

Monoclinic, C2/c	c = 27.1 Å
a = 10.9 Å	β = 96.8°
b = 19.1 Å	V = 5602.71 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.148572	0.686322	0.599065
C2	0.229235	0.718388	0.569896
C3	0.26247	0.787849	0.578636
C4	0.215534	0.827004	0.6158
C5	0.134755	0.793651	0.64471
C6	0.101937	0.723673	0.636659
C7	0.26041	0.901146	0.623009
C8	0.189344	1.01788	0.647804
C9	0.094014	1.06654	0.641539
C10	0.108356	1.13259	0.666477
C11	0.220521	1.14798	0.697151
C12	0.314593	1.09649	0.702448
C13	0.300504	1.03317	0.678795
C14	0.013958	1.18413	0.66165
C15	0.030426	1.24736	0.68578
C16	0.14166	1.2625	0.715987
C17	0.234641	1.2136	0.721474
C18	−0.024003	1.05013	0.610027
C19	−0.037338	1.06666	0.559473
C20	−0.149905	1.05181	0.52929
C21	−0.245691	1.02106	0.549532
C22	−0.236854	1.00348	0.600452
C23	−0.124431	1.01854	0.631064
C24	−0.335694	0.97197	0.621733
C25	−0.32488	0.956017	0.671421
C26	−0.214013	0.971196	0.701923
C27	−0.116374	1.00162	0.682373
C28	0.072608	1.11435	0.49153
C29	0.19113	1.14788	0.479419
C30	0.311153	1.14365	0.504275
C31	0.409778	1.17763	0.486234
C32	0.390779	1.21658	0.442778
C33	0.272972	1.22079	0.416895
C34	0.175783	1.18643	0.435015
Cl1	0.075520	0.836722	0.693366
Cl2	0.347734	1.09379	0.557951
N1	0.172688	0.952108	0.624863
N2	0.062809	1.09792	0.539971
H1	0.468261	1.24298	0.429138
H2	0.501193	1.17262	0.506523
H3	0.256945	1.25052	0.382602
H4	0.083461	1.18791	0.41519
H5	0.39992	1.10784	0.726051
H6	0.373745	0.994695	0.68264
H7	0.153305	1.3127	0.734832
H8	−0.043020	1.28611	0.681597
H9	0.320767	1.22451	0.744684
H10	−0.071993	1.17283	0.638568
H11	−0.157486	1.06505	0.490314
H12	−0.331126	1.00987	0.525949
H13	−0.031573	1.01337	0.706086
H14	−0.205988	0.958784	0.741275
H15	−0.420629	0.960768	0.597828
H16	−0.401281	0.93191	0.687394
H17	0.138125	1.10587	0.564967
H18	0.083979	0.938047	0.614491
H19	0.327006	0.813535	0.556974
H20	0.266353	0.689332	0.540612
H21	0.040414	0.699087	0.660121
H22	0.122137	0.631878	0.592844
O1	0.37123	0.912782	0.627132
O2	−0.010926	1.1059	0.457747

(32)

Crystal data

Triclinic, P1	α = 120.4°
a = 11.1 Å	β = 58.9°
b = 17.4 Å	γ = 99.6°
c = 9.9 Å	V = 1408.14 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.731791	0.372691	0.270288
C2	0.589531	0.365397	0.370147
C3	0.516434	0.418491	0.557442
C4	0.580884	0.481224	0.650418
C5	0.724617	0.486354	0.547201
C6	0.799633	0.432588	0.358986
C7	0.484953	0.533239	0.85353
C8	0.421299	0.685996	1.12293
C9	0.440701	0.775607	1.17349
C10	0.360532	0.843286	1.35995
C11	0.26001	0.818701	1.49137
C12	0.244421	0.726958	1.43304
C13	0.322089	0.662022	1.25503
C14	0.377467	0.935338	1.42014
C15	0.29825	0.999046	1.59988
C16	0.198267	0.97449	1.72928
C17	0.179978	0.88597	1.67556
C18	0.550387	0.801739	1.03906
C19	0.692546	0.794408	0.988287
C20	0.795362	0.820588	0.861203
C21	0.75551	0.854655	0.790689
C22	0.612495	0.864652	0.839808
C23	0.509055	0.837652	0.965318
C24	0.570039	0.899965	0.767836
C25	0.43044	0.908338	0.817084
C26	0.327633	0.881328	0.940767
C27	0.365689	0.846824	1.01287
C28	0.860896	0.764105	1.05517
C29	0.874214	0.721825	1.14706
C30	0.937279	0.762507	1.25409
C31	0.965091	0.717251	1.31897
C32	0.933762	0.62997	1.27406
C33	0.873588	0.587876	1.16532
C34	0.844829	0.633741	1.10233
Cl1	0.820598	0.556803	0.646598
Cl2	0.975408	0.87199	1.31918
N1	0.500644	0.621749	0.938492
N2	0.733504	0.760305	1.06177
H1	0.956923	0.595085	1.32439
H2	1.01149	0.750922	1.40434
H3	0.850053	0.519501	1.12836
H4	0.800488	0.60058	1.01418
H5	0.168612	0.707819	1.53285
H6	0.308278	0.592147	1.21121
H7	0.136453	1.02565	1.87087
H8	0.312857	1.06912	1.64294
H9	0.103768	0.865993	1.77377
H10	0.454087	0.954999	1.32189
H11	0.90472	0.814358	0.824451
H12	0.835543	0.87455	0.694264
H13	0.285851	0.826211	1.10786
H14	0.21727	0.887854	0.979275
H15	0.650539	0.920283	0.672418
H16	0.398839	0.935525	0.761194
H17	0.654518	0.740849	1.14685
H18	0.572496	0.646454	0.859018
H19	0.406237	0.412901	0.638555
H20	0.535914	0.318134	0.302281
H21	0.911124	0.43797	0.283899
H22	0.790809	0.33137	0.1235
O1	0.3945	0.496305	0.930024
O2	0.961272	0.794935	0.974937

(33)

Crystal data

Monoclinic, P21/n	c = 14.6 Å
a = 10.8 Å	β = 71.0°
b = 18.9 Å	V = 2814.57 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.666752	0.027273	0.649583
C2	0.566594	0.075685	0.658213
C3	0.581751	0.126865	0.587015
C4	0.69318	0.128848	0.504132
C5	0.791591	0.079065	0.496152
C6	0.778966	0.028816	0.568887
C7	0.697261	0.190361	0.437141
C8	0.738365	0.220938	0.26344
C9	0.793549	0.195752	0.168871
C10	0.806543	0.242038	0.088580
C11	0.763016	0.313588	0.106179
C12	0.706455	0.336366	0.203532
C13	0.693616	0.291972	0.280442
C14	0.862164	0.219295	−0.009291
C15	0.874127	0.265086	−0.085044
C16	0.831359	0.335898	−0.067355
C17	0.776833	0.359432	0.026480
C18	0.836857	0.120657	0.15047
C19	0.96056	0.099869	0.149146
C20	1.00086	0.028208	0.13112
C21	0.918492	−0.020585	0.112773
C22	0.792932	−0.001778	0.110754
C23	0.751455	0.070004	0.129744
C24	0.708086	−0.051806	0.090309
C25	0.58704	−0.032043	0.088311
C26	0.545815	0.038928	0.107062
C27	0.625662	0.088693	0.127438
C28	1.16264	0.144649	0.176766
C29	1.23324	0.213159	0.178309
C30	1.1897	0.26792	0.245706
C31	1.26681	0.327449	0.242828
C32	1.38842	0.333068	0.17167
C33	1.43383	0.278952	0.104046
C34	1.35715	0.219417	0.108442
Cl1	0.936551	0.079227	0.398678
Cl2	1.03814	0.263578	0.336241
N1	0.725772	0.174076	0.340757
N2	1.04468	0.152078	0.162608
H1	1.44783	0.379715	0.169597
H2	1.23052	0.368776	0.296646
H3	1.52911	0.282873	0.048625
H4	1.39242	0.17595	0.057866
H5	0.672315	0.390698	0.217233
H6	0.65138	0.30994	0.354612
H7	0.841513	0.371484	−0.127993
H8	0.916889	0.246594	−0.159387
H9	0.743208	0.413793	0.041155
H10	0.895005	0.164876	−0.023698
H11	1.09663	0.013560	0.132768
H12	0.949959	−0.075341	0.098976
H13	0.593684	0.14326	0.141432
H14	0.45002	0.054351	0.105309
H15	0.740866	−0.106334	0.076006
H16	0.522896	−0.070833	0.072332
H17	1.01306	0.202319	0.160768
H18	0.752492	0.123534	0.320783
H19	0.507735	0.167108	0.594133
H20	0.478754	0.074634	0.721263
H21	0.858078	−0.008219	0.561693
H22	0.657618	−0.012174	0.705706
O1	0.667947	0.249293	0.471869
O2	1.21287	0.088107	0.184463

(34)

Crystal data

Triclinic, P1	α = 59.1°
a = 15.9 Å	β = 68.4°
b = 10.2 Å	γ = 84.5°
c = 10.9 Å	V = 1408.32 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.325292	0.118212	0.531635
C2	0.370464	0.031383	0.630406
C3	0.320779	−0.057535	0.787065
C4	0.225636	−0.064911	0.847492
C5	0.181303	0.022867	0.74618
C6	0.230895	0.114458	0.589457
C7	0.17509	−0.172326	1.016
C8	0.181642	−0.264978	1.27023
C9	0.200831	−0.218144	1.35686
C10	0.173292	−0.319754	1.51905
C11	0.126323	−0.467739	1.58979
C12	0.108417	−0.50982	1.49628
C13	0.134972	−0.41268	1.34103
C14	0.190755	−0.277997	1.6134
C15	0.163314	−0.377868	1.76907
C16	0.11713	−0.524384	1.83868
C17	0.099045	−0.567925	1.75041
C18	0.249306	−0.062725	1.28229
C19	0.34396	−0.039607	1.23301
C20	0.389001	0.108857	1.16387
C21	0.339506	0.230269	1.14528
C22	0.243398	0.212875	1.19377
C23	0.197818	0.064120	1.26363
C24	0.191786	0.337947	1.17516
C25	0.098503	0.317671	1.22356
C26	0.053121	0.170539	1.29293
C27	0.10131	0.046984	1.31255
C28	0.484916	−0.169088	1.20581
C29	0.517441	−0.324272	1.24723
C30	0.489706	−0.434949	1.22682
C31	0.527528	−0.572813	1.26705
C32	0.593793	−0.602476	1.32995
C33	0.623074	−0.493687	1.35049
C34	0.585629	−0.356063	1.30814
Cl1	0.064056	0.026124	0.811528
Cl2	0.408023	−0.404025	1.14559
N1	0.211453	−0.167791	1.11034
N2	0.392474	−0.167036	1.25589
H1	0.622828	−0.710417	1.36181
H2	0.504887	−0.655223	1.24808
H3	0.675282	−0.515749	1.39862
H4	0.608868	−0.268261	1.31994
H5	0.072852	−0.622713	1.54996
H6	0.120023	−0.445428	1.27114
H7	0.095895	−0.602103	1.96185
H8	0.177176	−0.343605	1.83936
H9	0.063327	−0.680322	1.8026
H10	0.225862	−0.165197	1.56081
H11	0.46244	0.122987	1.12674
H12	0.374752	0.343295	1.09207
H13	0.065815	−0.065711	1.36603
H14	−0.020699	0.154917	1.3311
H15	0.227671	0.450566	1.12161
H16	0.059479	0.414297	1.20872
H17	0.352944	−0.266537	1.30641
H18	0.254249	−0.073311	1.06435
H19	0.355678	−0.126179	0.864709
H20	0.444091	0.033513	0.586085
H21	0.194888	0.182615	0.513852
H22	0.363212	0.189221	0.409033
O1	0.110795	−0.262882	1.06115
O2	0.541002	−0.057789	1.14098

(35)

Crystal data

Monoclinic, P21/n	c = 10.5 Å
a = 13.3 Å	β = 71.4°
b = 21.7 Å	V = 2872.22 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.100922	0.027536	0.838104
C2	0.073491	−0.007464	0.743158
C3	0.09086	0.016067	0.615261
C4	0.13589	0.074382	0.579169
C5	0.162236	0.108968	0.676265
C6	0.144747	0.085868	0.805117
C7	0.14845	0.096217	0.439071
C8	0.288656	0.137524	0.237536
C9	0.397579	0.148481	0.185055
C10	0.439864	0.176222	0.055797
C11	0.370179	0.192437	−0.017744
C12	0.26043	0.180078	0.039891
C13	0.219716	0.153515	0.163872
C14	0.549791	0.188936	−0.002455
C15	0.588102	0.216328	−0.12645
C16	0.519018	0.232275	−0.199002
C17	0.412334	0.22039	−0.145452
C18	0.46836	0.131578	0.264849
C19	0.494396	0.176485	0.344283
C20	0.559382	0.162034	0.423941
C21	0.595767	0.102932	0.424181
C22	0.570742	0.055549	0.346611
C23	0.505819	0.070018	0.265583
C24	0.608213	−0.005548	0.347249
C25	0.583006	−0.050766	0.271183
C26	0.519061	−0.036481	0.190781
C27	0.481407	0.022322	0.187807
C28	0.461219	0.287763	0.410287
C29	0.396341	0.340012	0.383393
C30	0.331706	0.376832	0.486891
C31	0.274386	0.425786	0.458864
C32	0.281341	0.438926	0.326974
C33	0.344898	0.402875	0.222764
C34	0.401271	0.353794	0.251462
Cl1	0.213983	0.183237	0.642373
Cl2	0.316294	0.361727	0.654065
N1	0.250216	0.111957	0.365994
N2	0.454213	0.235606	0.339359
H1	0.236613	0.477367	0.306195
H2	0.224206	0.453097	0.541212
H3	0.350903	0.41287	0.119487
H4	0.452399	0.326263	0.169832
H5	0.207347	0.19235	−0.016111
H6	0.135845	0.144021	0.207684
H7	0.550539	0.253774	−0.297003
H8	0.672506	0.225617	−0.169364
H9	0.358301	0.232328	−0.200366
H10	0.603421	0.176402	0.052442
H11	0.578274	0.198232	0.483438
H12	0.645277	0.091734	0.485612
H13	0.432677	0.033110	0.125315
H14	0.499656	−0.072382	0.130425
H15	0.657538	−0.015958	0.409372
H16	0.612193	−0.097474	0.272416
H17	0.404683	0.238254	0.283855
H18	0.305351	0.106478	0.412776
H19	0.068390	−0.010132	0.540583
H20	0.038683	−0.052923	0.768718
H21	0.165104	0.11405	0.878531
H22	0.087583	0.009738	0.938657
O1	0.072670	0.097157	0.397592
O2	0.514127	0.292231	0.485259

(36)

Crystal data

Triclinic, P1	α = 105.3°
a = 10.5 Å	β = 76.4°
b = 11.1 Å	γ = 67.0°
c = 14.0 Å	V = 1341.08 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.701236	0.571754	0.94575
C2	0.714092	0.544463	0.840116
C3	0.586287	0.593605	0.817737
C4	0.443029	0.668442	0.898223
C5	0.433501	0.69567	1.004
C6	0.560941	0.64828	1.02776
C7	0.315934	0.715312	0.860782
C8	0.060072	0.755977	0.89312
C9	0.056038	0.683895	0.797889
C10	−0.081607	0.737547	0.781577
C11	−0.212261	0.858877	0.865543
C12	−0.203285	0.924345	0.963389
C13	−0.070312	0.874726	0.976544
C14	−0.093659	0.6732	0.684539
C15	−0.227139	0.726848	0.671464
C16	−0.355901	0.846534	0.754606
C17	−0.348305	0.910922	0.849682
C18	0.186262	0.546893	0.715499
C19	0.267442	0.541252	0.619581
C20	0.379332	0.4093	0.535739
C21	0.410498	0.284647	0.549642
C22	0.332223	0.284976	0.647204
C23	0.217026	0.417615	0.731327
C24	0.364146	0.156516	0.662437
C25	0.285188	0.157631	0.756235
C26	0.169667	0.288251	0.838757
C27	0.136339	0.414813	0.826631
C28	0.209837	0.698517	0.524696
C29	0.182819	0.84413	0.5299
C30	0.240505	0.866467	0.439169
C31	0.209242	1.00322	0.445585
C32	0.118699	1.12012	0.542701
C33	0.060328	1.10039	0.633768
C34	0.093110	0.963454	0.626863
Cl1	0.263032	0.795762	1.11414
Cl2	0.358414	0.725415	0.315873
N1	0.193976	0.708673	0.912388
N2	0.241414	0.670518	0.608083
H1	0.094383	1.22644	0.546769
H2	0.256778	1.01676	0.374086
H3	−0.010641	1.19105	0.709913
H4	0.045873	0.947968	0.697572
H5	−0.303193	1.01562	1.02755
H6	−0.061664	0.926717	1.05034
H7	−0.460627	0.887559	0.743058
H8	−0.233139	0.676733	0.596009
H9	−0.446627	1.0033	0.914415
H10	0.004540	0.582068	0.619297
H11	0.438302	0.409773	0.461191
H12	0.496645	0.183086	0.485543
H13	0.046150	0.514506	0.8902
H14	0.106156	0.288636	0.912381
H15	0.452482	0.056434	0.59785
H16	0.310621	0.058350	0.766883
H17	0.247716	0.742167	0.666704
H18	0.191657	0.684726	0.977297
H19	0.593492	0.575783	0.73616
H20	0.823164	0.485753	0.77542
H21	0.548817	0.672732	1.11071
H22	0.800049	0.534701	0.964922
O1	0.327289	0.754453	0.786576
O2	0.200268	0.61496	0.453906

(37)

Crystal data

Triclinic, P1	α = 86.0°
a = 10.9 Å	β = 60.6°
b = 14.1 Å	γ = 75.8°
c = 10.9 Å	V = 1419.96 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.62345	0.814006	0.27107
C2	0.68314	0.746557	0.157852
C3	0.592237	0.711682	0.127027
C4	0.441248	0.743003	0.208059
C5	0.383185	0.810727	0.321817
C6	0.473616	0.846369	0.352769
C7	0.348161	0.697996	0.175857
C8	0.336748	0.650684	−0.033692
C9	0.38424	0.665327	−0.175762
C10	0.340445	0.614603	−0.25049
C11	0.249319	0.549385	−0.17884
C12	0.205483	0.536326	−0.034745
C13	0.247263	0.58486	0.037021
C14	0.384193	0.627225	−0.395053
C15	0.339086	0.578366	−0.463946
C16	0.248562	0.514148	−0.392635
C17	0.205055	0.500018	−0.25296
C18	0.475994	0.735656	−0.249306
C19	0.412898	0.830096	−0.26783
C20	0.500255	0.897067	−0.339038
C21	0.647281	0.868983	−0.392383
C22	0.716914	0.773585	−0.378777
C23	0.629874	0.70623	−0.306992
C24	0.869035	0.743413	−0.434
C25	0.933826	0.650253	−0.419297
C26	0.848158	0.583168	−0.348641
C27	0.700247	0.610271	−0.293889
C28	0.185633	0.936888	−0.250212
C29	0.028678	0.937435	−0.191081
C30	−0.081548	1.02378	−0.138083
C31	−0.225182	1.02263	−0.090849
C32	−0.260547	0.935816	−0.097327
C33	−0.152647	0.849534	−0.150215
C34	−0.009637	0.850848	−0.196147
Cl1	0.197224	0.855606	0.424616
Cl2	−0.047016	1.13424	−0.121898
N1	0.383291	0.699779	0.036640
N2	0.262651	0.858352	−0.214448
H1	−0.372925	0.936057	−0.060724
H2	−0.308575	1.09023	−0.048711
H3	−0.179189	0.781544	−0.156372
H4	0.075225	0.783868	−0.24081
H5	0.13645	0.48644	0.019972
H6	0.212038	0.575582	0.147493
H7	0.214015	0.475935	−0.448546
H8	0.373855	0.589056	−0.574591
H9	0.135748	0.450516	−0.19684
H10	0.454556	0.675987	−0.451039
H11	0.447872	0.969839	−0.35099
H12	0.7125	0.921098	−0.446354
H13	0.635213	0.557976	−0.240915
H14	0.899805	0.509255	−0.33812
H15	0.933661	0.795754	−0.488554
H16	1.05062	0.627857	−0.462163
H17	0.206512	0.811479	−0.149828
H18	0.453959	0.740094	−0.024748
H19	0.638387	0.658735	0.038880
H20	0.799959	0.720948	0.093787
H21	0.42565	0.899612	0.440591
H22	0.693133	0.842028	0.296275
O1	0.256851	0.659543	0.265714
O2	0.237416	1.00017	−0.325231

(38)

Crystal data

Triclinic, P1	α = 89.8°
a = 14.0 Å	β = 75.1°
b = 10.3 Å	γ = 63.4°
c = 11.4 Å	V = 1409.76 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.992332	0.505616	0.827358
C2	1.08064	0.508428	0.739565
C3	1.068	0.63943	0.695699
C4	0.967908	0.770614	0.734217
C5	0.880621	0.764689	0.82361
C6	0.892855	0.633812	0.869571
C7	0.973638	0.900915	0.676995
C8	0.859385	1.16393	0.657716
C9	0.753001	1.26939	0.658745
C10	0.73311	1.41598	0.639916
C11	0.821953	1.45317	0.621415
C12	0.927891	1.3427	0.623364
C13	0.947165	1.20207	0.640873
C14	0.626852	1.52738	0.638473
C15	0.610225	1.66723	0.61883
C16	0.698394	1.70352	0.60011
C17	0.801947	1.59834	0.601663
C18	0.660616	1.22974	0.678288
C19	0.640315	1.17815	0.579509
C20	0.553533	1.13784	0.597613
C21	0.487562	1.15147	0.712832
C22	0.503431	1.20508	0.816278
C23	0.590877	1.24449	0.798429
C24	0.435428	1.21986	0.935896
C25	0.452145	1.27262	1.03499
C26	0.538131	1.313	1.01778
C27	0.605424	1.29946	0.902812
C28	0.70805	1.10792	0.353016
C29	0.753	1.16687	0.243568
C30	0.823191	1.07769	0.132995
C31	0.854329	1.13866	0.030343
C32	0.814205	1.29015	0.036140
C33	0.743827	1.38079	0.144695
C34	0.713989	1.31895	0.24718
Cl1	0.752911	0.918258	0.88837
Cl2	0.877983	0.887833	0.120958
N1	0.87614	1.02155	0.678565
N2	0.706089	1.16822	0.461524
H1	0.838461	1.33681	−0.044654
H2	0.910011	1.06663	−0.053492
H3	0.711997	1.49913	0.149777
H4	0.658342	1.3893	0.332031
H5	0.995543	1.37098	0.610081
H6	1.02882	1.11782	0.640011
H7	0.683956	1.81458	0.584936
H8	0.528239	1.75097	0.618306
H9	0.870492	1.62494	0.587685
H10	0.558415	1.50056	0.653969
H11	0.542351	1.09428	0.519
H12	0.421422	1.12029	0.725829
H13	0.671414	1.33061	0.890615
H14	0.550977	1.35516	1.09626
H15	0.369387	1.18865	0.947663
H16	0.399447	1.2837	1.1264
H17	0.75693	1.21484	0.455583
H18	0.805676	1.01108	0.706204
H19	1.13611	0.645302	0.628865
H20	1.15931	0.409353	0.706173
H21	0.823508	0.634498	0.939194
H22	1.00054	0.404335	0.863598
O1	1.06504	0.894847	0.633901
O2	0.668781	1.0252	0.344553

(39)

Crystal data

Monoclinic, P21/c	c = 19.6 Å
a = 11.0 Å	β = 54.6°
b = 15.8 Å	V = 2778.17 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.020989	0.266393	0.663244
C2	0.085613	0.221468	0.588787
C3	0.001120	0.162639	0.580822
C4	−0.149153	0.14794	0.645448
C5	−0.211457	0.193172	0.720112
C6	−0.126882	0.251812	0.728978
C7	−0.224488	0.081106	0.627444
C8	−0.457847	0.051521	0.637867
C9	−0.60201	0.080294	0.671452
C10	−0.697903	0.032575	0.659021
C11	−0.645288	−0.044320	0.612568
C12	−0.498199	−0.071011	0.579991
C13	−0.405966	−0.025136	0.591705
C14	−0.845816	0.058961	0.691867
C15	−0.935976	0.011654	0.679216
C16	−0.88357	−0.064343	0.633217
C17	−0.741086	−0.091519	0.600665
C18	−0.656997	0.15935	0.721993
C19	−0.721617	0.157444	0.807478
C20	−0.771281	0.232477	0.855898
C21	−0.756329	0.308424	0.8186
C22	−0.692292	0.314175	0.731902
C23	−0.642588	0.238732	0.683157
C24	−0.676203	0.392381	0.692525
C25	−0.6136	0.396458	0.608289
C26	−0.56435	0.321941	0.559901
C27	−0.578462	0.24508	0.596277
C28	−0.739723	0.064501	0.915151
C29	−0.768281	−0.026391	0.942183
C30	−0.858185	−0.050643	1.02653
C31	−0.87822	−0.135544	1.04889
C32	−0.807616	−0.197466	0.987469
C33	−0.717342	−0.174785	0.903369
C34	−0.698854	−0.090042	0.881434
Cl1	−0.393787	0.176198	0.806804
Cl2	−0.95392	0.022714	1.10668
N1	−0.36489	0.099909	0.649875
N2	−0.738594	0.079185	0.845732
H1	−0.823437	−0.263441	1.0057
H2	−0.949761	−0.152327	1.11469
H3	−0.660798	−0.222651	0.854979
H4	−0.624666	−0.072563	0.815745
H5	−0.457841	−0.129586	0.544651
H6	−0.293837	−0.045897	0.566895
H7	−0.956108	−0.101027	0.623685
H8	−1.04868	0.033010	0.704724
H9	−0.699392	−0.149909	0.565082
H10	−0.886587	0.117597	0.7269
H11	−0.818445	0.228352	0.921966
H12	−0.794362	0.365782	0.855911
H13	−0.54072	0.187947	0.558767
H14	−0.515009	0.325421	0.493291
H15	−0.714579	0.449319	0.730491
H16	−0.601863	0.456801	0.578753
H17	−0.75464	0.029159	0.819865
H18	−0.411762	0.154047	0.682198
H19	0.050046	0.125568	0.524059
H20	0.201535	0.231902	0.537335
H21	−0.178128	0.285063	0.787977
H22	0.085770	0.312399	0.670707
O1	−0.156944	0.016106	0.59241
O2	−0.716306	0.118557	0.950471

(40)

Crystal data

Orthorhombic, P212121	c = 10.5 Å
a = 23.1 Å	V = 2815.9 Å^3
b = 11.6 Å

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.452427	0.320088	0.819924
C2	0.43504	0.244625	0.915267
C3	0.474635	0.166445	0.965022
C4	0.531775	0.160921	0.921063
C5	0.548339	0.237918	0.824947
C6	0.509011	0.317046	0.775215
C7	0.573316	0.073185	0.973875
C8	0.61232	0.015401	1.18561
C9	0.609066	0.040367	1.31472
C10	0.648866	−0.012732	1.40038
C11	0.692435	−0.088359	1.35218
C12	0.694458	−0.109444	1.22002
C13	0.655777	−0.059868	1.13805
C14	0.646858	0.007508	1.5331
C15	0.68614	−0.043891	1.61308
C16	0.7294	−0.118196	1.56507
C17	0.732264	−0.139914	1.43716
C18	0.562904	0.118655	1.3639
C19	0.573289	0.235964	1.38408
C20	0.528816	0.308468	1.43272
C21	0.475417	0.263573	1.45975
C22	0.462641	0.145274	1.44095
C23	0.507136	0.071820	1.39289
C24	0.407467	0.098354	1.46876
C25	0.396246	−0.016910	1.45009
C26	0.4402	−0.089989	1.40293
C27	0.494191	−0.047049	1.37509
C28	0.648423	0.390265	1.36867
C29	0.707991	0.413296	1.31567
C30	0.756454	0.340478	1.32075
C31	0.808937	0.373284	1.26641
C32	0.813816	0.47921	1.20542
C33	0.766476	0.553509	1.20052
C34	0.714599	0.520562	1.2559
Cl1	0.618682	0.242319	0.76726
Cl2	0.755533	0.208507	1.40048
N1	0.572388	0.068374	1.10427
N2	0.628145	0.279864	1.35429
H1	0.854828	0.503697	1.16281
H2	0.845715	0.315325	1.27325
H3	0.769991	0.636913	1.15403
H4	0.677313	0.577641	1.25512
H5	0.7277	−0.166851	1.18313
H6	0.65734	−0.076507	1.03717
H7	0.76019	−0.158051	1.62949
H8	0.683902	−0.027202	1.71438
H9	0.76527	−0.197142	1.39892
H10	0.613718	0.064473	1.57084
H11	0.538419	0.398844	1.44789
H12	0.441786	0.319982	1.49681
H13	0.527814	−0.104079	1.33964
H14	0.431285	−0.181266	1.38882
H15	0.374119	0.155636	1.50547
H16	0.353799	−0.052139	1.47176
H17	0.655945	0.220633	1.31846
H18	0.54528	0.124134	1.14836
H19	0.460832	0.106114	1.03813
H20	0.390912	0.246127	0.950619
H21	0.523313	0.376163	0.701756
H22	0.422078	0.381865	0.780033
O1	0.604067	0.014229	0.906086
O2	0.620669	0.469906	1.41436

(41)

Crystal data

Triclinic, P1	α = 72.4°
a = 11.7 Å	β = 69.6°
b = 13.3 Å	γ = 98.8°
c = 10.6 Å	V = 1413.92 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.784525	0.967329	0.599652
C2	0.835398	0.882376	0.578968
C3	0.912862	0.894005	0.439558
C4	0.943736	0.990565	0.318419
C5	0.890302	1.07441	0.341255
C6	0.8111	1.06275	0.480931
C7	1.02856	0.987345	0.176334
C8	1.2172	1.1027	−0.056643
C9	1.2964	1.21029	−0.140545
C10	1.39632	1.23372	−0.278786
C11	1.41478	1.14672	−0.329321
C12	1.33345	1.03867	−0.239043
C13	1.23775	1.01621	−0.10647
C14	1.4791	1.34186	−0.369157
C15	1.57395	1.36228	−0.502171
C16	1.59153	1.27609	−0.552079
C17	1.51343	1.17057	−0.466917
C18	1.27814	1.30086	−0.086715
C19	1.20083	1.36415	−0.120182
C20	1.1849	1.45084	−0.069131
C21	1.24156	1.47006	0.017481
C22	1.31836	1.40597	0.057781
C23	1.33741	1.32074	0.004102
C24	1.3767	1.42445	0.148354
C25	1.4515	1.36144	0.184942
C26	1.47101	1.27726	0.131567
C27	1.41573	1.25743	0.043303
C28	1.03236	1.36834	−0.207082
C29	0.994807	1.35272	−0.322766
C30	0.867846	1.3081	−0.293828
C31	0.834186	1.30446	−0.406199
C32	0.92594	1.34702	−0.548933
C33	1.05205	1.39254	−0.579954
C34	1.08534	1.39505	−0.467236
Cl1	0.913863	1.19456	0.198114
Cl2	0.748937	1.25027	−0.118367
N1	1.12178	1.08301	0.079040
N2	1.14504	1.34747	−0.212382
H1	0.898195	1.34429	−0.635644
H2	0.735683	1.26797	−0.380582
H3	1.1241	1.42642	−0.691158
H4	1.18335	1.43191	−0.490622
H5	1.34782	0.971919	−0.276412
H6	1.17531	0.933589	−0.038255
H7	1.66697	1.2935	−0.657436
H8	1.63636	1.44558	−0.569523
H9	1.52617	1.10336	−0.503823
H10	1.46666	1.40846	−0.331131
H11	1.12555	1.49993	−0.097651
H12	1.22788	1.53621	0.056295
H13	1.43156	1.19277	0.002273
H14	1.53051	1.22776	0.160385
H15	1.36102	1.48971	0.188448
H16	1.49582	1.37623	0.254566
H17	1.17493	1.29699	−0.26338
H18	1.12078	1.15023	0.105298
H19	0.951446	0.828158	0.419951
H20	0.813997	0.807089	0.671077
H21	0.770174	1.12875	0.494826
H22	0.723079	0.95931	0.708044
O1	1.01559	0.900528	0.157864
O2	0.969219	1.40276	−0.120532

(42)

Crystal data

Triclinic, P1	α = 75.1°
a = 9.9 Å	β = 103.3°
b = 14.0 Å	γ = 98.9°
c = 11.0 Å	V = 1436.81 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.320512	0.788317	0.534831
C2	0.346179	0.888848	0.478827
C3	0.435689	0.918145	0.393545
C4	0.499986	0.849255	0.359951
C5	0.474057	0.748636	0.418812
C6	0.385064	0.718436	0.505463
C7	0.598686	0.891	0.269721
C8	0.646943	0.870977	0.065625
C9	0.61858	0.807037	−0.017429
C10	0.685661	0.829055	−0.123904
C11	0.782775	0.915484	−0.142976
C12	0.809568	0.977186	−0.054889
C13	0.743973	0.9566	0.046542
C14	0.659715	0.767168	−0.212203
C15	0.726244	0.790019	−0.313655
C16	0.822185	0.87556	−0.332321
C17	0.849597	0.936795	−0.248469
C18	0.521786	0.714776	0.008193
C19	0.570793	0.628229	0.090102
C20	0.478718	0.54052	0.116327
C21	0.340504	0.540402	0.062187
C22	0.285132	0.626541	−0.020965
C23	0.377171	0.714653	−0.048294
C24	0.142188	0.627597	−0.077249
C25	0.091241	0.712228	−0.157786
C26	0.182026	0.799571	−0.185179
C27	0.321302	0.800872	−0.132008
C28	0.773222	0.56431	0.249494
C29	0.928002	0.558541	0.27493
C30	1.03261	0.628981	0.229952
C31	1.171	0.609243	0.262245
C32	1.20795	0.518237	0.339776
C33	1.10642	0.44722	0.386407
C34	0.969209	0.467932	0.354421
Cl1	0.555404	0.656767	0.392042
Cl2	1.0001	0.747376	0.135815
N1	0.575099	0.849466	0.166152
N2	0.713823	0.627966	0.141146
H1	1.31608	0.503507	0.363992
H2	1.24887	0.666092	0.226443
H3	1.13404	0.375999	0.447735
H4	0.888126	0.414567	0.390723
H5	0.883998	1.04277	−0.068905
H6	0.765082	1.00363	0.114039
H7	0.873967	0.892641	−0.412973
H8	0.704737	0.74185	−0.380343
H9	0.923296	1.00287	−0.261775
H10	0.585702	0.701443	−0.1986
H11	0.519374	0.474666	0.181293
H12	0.271069	0.472839	0.083097
H13	0.390706	0.868197	−0.15379
H14	0.141374	0.866344	−0.249055
H15	0.073385	0.559814	−0.055384
H16	−0.018606	0.712207	−0.200536
H17	0.776502	0.680278	0.092438
H18	0.500704	0.791303	0.16457
H19	0.459207	0.996428	0.351168
H20	0.297343	0.944268	0.501978
H21	0.368435	0.639958	0.549965
H22	0.251234	0.764055	0.602313
O1	0.687874	0.958755	0.289425
O2	0.70545	0.508323	0.323753

(43)

Crystal data

Monoclinic, P21/n	c = 11.6 Å
a = 18.2 Å	β = 74.2°
b = 13.7 Å	V = 2804.93 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.513502	0.624764	0.456321
C2	0.591451	0.617052	0.443246
C3	0.636872	0.565478	0.347634
C4	0.606029	0.520191	0.263709
C5	0.527629	0.529336	0.278104
C6	0.481583	0.581606	0.373256
C7	0.66059	0.46545	0.164673
C8	0.680779	0.304164	0.065724
C9	0.669625	0.205157	0.089292
C10	0.708861	0.136331	0.001731
C11	0.756847	0.170215	−0.109372
C12	0.76492	0.271728	−0.129616
C13	0.728339	0.337502	−0.045152
C14	0.702622	0.034485	0.021912
C15	0.741177	−0.029876	−0.063760
C16	0.787952	0.003841	−0.174024
C17	0.795576	0.101992	−0.195913
C18	0.619928	0.171986	0.206868
C19	0.64249	0.181887	0.311806
C20	0.593023	0.15171	0.423065
C21	0.523897	0.110758	0.428156
C22	0.498846	0.097650	0.324471
C23	0.547346	0.129264	0.212848
C24	0.427265	0.055550	0.329034
C25	0.403578	0.045401	0.227339
C26	0.450864	0.077846	0.116785
C27	0.520648	0.118824	0.10961
C28	0.74734	0.232794	0.397684
C29	0.83203	0.250423	0.367133
C30	0.875358	0.313708	0.2808
C31	0.953022	0.326453	0.267512
C32	0.988514	0.276239	0.34099
C33	0.946167	0.214527	0.429346
C34	0.868773	0.203215	0.44273
Cl1	0.484344	0.478849	0.175485
Cl2	0.834086	0.382148	0.18911
N1	0.640962	0.37114	0.15092
N2	0.715802	0.217028	0.30502
H1	1.0491	0.286322	0.329819
H2	0.984723	0.376504	0.200006
H3	0.973256	0.176018	0.488256
H4	0.834301	0.157533	0.512978
H5	0.801236	0.297423	−0.214488
H6	0.735563	0.414942	−0.060418
H7	0.817935	−0.047886	−0.241012
H8	0.735624	−0.107552	−0.046371
H9	0.831753	0.129031	−0.2802
H10	0.666824	0.007778	0.106428
H11	0.611478	0.161892	0.502961
H12	0.487103	0.087722	0.513974
H13	0.556266	0.143819	0.024111
H14	0.431798	0.070570	0.036494
H15	0.391314	0.031674	0.415107
H16	0.348581	0.013028	0.231668
H17	0.75056	0.224683	0.221314
H18	0.595111	0.34442	0.212647
H19	0.697885	0.559386	0.335262
H20	0.616774	0.650909	0.507577
H21	0.421158	0.588145	0.381095
H22	0.477295	0.665002	0.530697
O1	0.719183	0.504229	0.106247
O2	0.711633	0.230529	0.503129

(44)

Crystal data

Monoclinic, P21/c	c = 20.0 Å
a = 15.2 Å	β = 59.0°
b = 10.8 Å	V = 2805.75 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.296434	0.590837	0.7281
C2	0.255256	0.506852	0.698714
C3	0.1816	0.422052	0.748644
C4	0.148561	0.418663	0.828031
C5	0.191202	0.503753	0.856366
C6	0.26418	0.589786	0.806956
C7	0.073826	0.320621	0.879842
C8	−0.108501	0.260868	0.928467
C9	−0.191959	0.286376	0.919819
C10	−0.285926	0.220433	0.966778
C11	−0.29435	0.134656	1.02428
C12	−0.207973	0.115032	1.03193
C13	−0.11698	0.17518	0.985394
C14	−0.371966	0.235544	0.957685
C15	−0.461297	0.170965	1.00376
C16	−0.469847	0.087945	1.06142
C17	−0.387709	0.070225	1.0711
C18	−0.181703	0.375484	0.859099
C19	−0.229461	0.491408	0.87934
C20	−0.219805	0.574342	0.820624
C21	−0.161283	0.542681	0.743632
C22	−0.109982	0.427063	0.719923
C23	−0.121482	0.341628	0.778432
C24	−0.048846	0.394142	0.640256
C25	−0.000758	0.280754	0.618453
C26	−0.013036	0.195118	0.67611
C27	−0.072001	0.224344	0.753917
C28	−0.308684	0.644462	0.986897
C29	−0.361903	0.658356	1.07402
C30	−0.451441	0.598646	1.13027
C31	−0.49581	0.625755	1.20925
C32	−0.450678	0.713367	1.2332
C33	−0.362128	0.775139	1.17823
C34	−0.319484	0.748545	1.0997
Cl1	0.151771	0.507985	0.954659
Cl2	−0.512667	0.48896	1.10406
N1	−0.017472	0.326514	0.881634
N2	−0.287427	0.525656	0.9581
H1	−0.485364	0.733759	1.29487
H2	−0.565671	0.57814	1.25113
H3	−0.326886	0.844455	1.19646
H4	−0.252048	0.797936	1.0558
H5	−0.214361	0.049839	1.07573
H6	−0.050563	0.159143	0.990615
H7	−0.541057	0.037876	1.09756
H8	−0.525914	0.183636	0.995468
H9	−0.392815	0.005722	1.11479
H10	−0.366161	0.298336	0.913116
H11	−0.257584	0.663601	0.838023
H12	−0.153938	0.607467	0.699352
H13	−0.081865	0.157118	0.797688
H14	0.023870	0.104723	0.658848
H15	−0.041000	0.460698	0.596621
H16	0.045947	0.256302	0.557202
H17	−0.304903	0.456352	0.997138
H18	−0.022130	0.392897	0.847786
H19	0.149432	0.355804	0.725923
H20	0.280162	0.507158	0.637217
H21	0.295047	0.655439	0.830761
H22	0.353809	0.657837	0.689815
O1	0.094871	0.245723	0.915061
O2	−0.283388	0.737807	0.946477

(45)

Crystal data

Monoclinic, P21/c	c = 14.9 Å
a = 10.6 Å	β = 65.5°
b = 19.9 Å	V = 2857.69 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.183223	0.988423	0.379392
C2	0.082996	0.954981	0.358444
C3	0.011182	0.901712	0.417165
C4	0.036169	0.880294	0.497846
C5	0.138958	0.914051	0.516602
C6	0.212164	0.967538	0.457809
C7	−0.051122	0.822065	0.554228
C8	−0.161984	0.773662	0.722888
C9	−0.228346	0.790409	0.822345
C10	−0.292279	0.738963	0.893576
C11	−0.286959	0.67102	0.862066
C12	−0.217221	0.656568	0.760222
C13	−0.156368	0.705909	0.692027
C14	−0.362174	0.753225	0.995811
C15	−0.423219	0.702843	1.06274
C16	−0.417626	0.635684	1.03136
C17	−0.350855	0.6203	0.932948
C18	−0.227318	0.861118	0.854697
C19	−0.127369	0.882856	0.88639
C20	−0.125752	0.950497	0.91583
C21	−0.22292	0.994827	0.913138
C22	−0.327332	0.975139	0.882358
C23	−0.329742	0.907275	0.852936
C24	−0.428727	1.02072	0.880223
C25	−0.529279	1.00041	0.850325
C26	−0.532105	0.933259	0.821266
C27	−0.435081	0.887875	0.822479
C28	0.090911	0.847744	0.900755
C29	0.185928	0.788017	0.87651
C30	0.261604	0.771146	0.931458
C31	0.356247	0.718369	0.902702
C32	0.378203	0.682014	0.817917
C33	0.304788	0.698021	0.762046
C34	0.209634	0.750431	0.791653
Cl1	0.186697	0.890066	0.610964
Cl2	0.236566	0.812775	1.03975
N1	−0.098366	0.824692	0.65457
N2	−0.030093	0.836433	0.889678
H1	0.452872	0.641169	0.795891
H2	0.411926	0.706109	0.947469
H3	0.321675	0.670178	0.69547
H4	0.154036	0.763651	0.747007
H5	−0.212343	0.604842	0.735976
H6	−0.105818	0.694558	0.614159
H7	−0.466268	0.596401	1.08517
H8	−0.476539	0.714801	1.14063
H9	−0.345934	0.568789	0.907813
H10	−0.367482	0.804831	1.02033
H11	−0.046425	0.965582	0.939812
H12	−0.220834	1.04652	0.935667
H13	−0.438383	0.836264	0.800332
H14	−0.611987	0.917313	0.797846
H15	−0.425396	1.07228	0.902875
H16	−0.606685	1.03575	0.849018
H17	−0.049242	0.788225	0.878161
H18	−0.083919	0.868562	0.683091
H19	−0.066334	0.874355	0.401713
H20	0.060574	0.970553	0.296765
H21	0.29183	0.992132	0.474022
H22	0.240319	1.03035	0.334269
O1	−0.077018	0.776551	0.509567
O2	0.124245	0.901537	0.923151

(46)

Crystal data

Monoclinic, P21/n	c = 15.9 Å
a = 11.4 Å	β = 87.2°
b = 15.3 Å	V = 2766.4 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.326285	0.450539	0.49309
C2	0.212191	0.465307	0.525284
C3	0.120537	0.416646	0.495534
C4	0.138344	0.35172	0.433846
C5	0.254029	0.339106	0.401632
C6	0.346826	0.387845	0.430979
C7	0.025374	0.306479	0.412624
C8	−0.058814	0.169707	0.357886
C9	−0.038035	0.104489	0.297627
C10	−0.127873	0.042332	0.282367
C11	−0.238331	0.048066	0.328614
C12	−0.255403	0.115738	0.388694
C13	−0.16915	0.175139	0.403383
C14	−0.111775	−0.024914	0.221391
C15	−0.200199	−0.083352	0.207586
C16	−0.309109	−0.077825	0.25374
C17	−0.327521	−0.013284	0.312933
C18	0.076768	0.101214	0.248074
C19	0.091652	0.155452	0.177622
C20	0.197703	0.154029	0.127069
C21	0.286296	0.098595	0.147561
C22	0.275098	0.042132	0.218184
C23	0.168355	0.043345	0.269376
C24	0.366294	−0.015469	0.239226
C25	0.353183	−0.069900	0.30778
C26	0.247667	−0.068779	0.358394
C27	0.157571	−0.013563	0.33992
C28	−0.031435	0.241162	0.080906
C29	−0.156768	0.272621	0.081707
C30	−0.193243	0.342793	0.032647
C31	−0.310759	0.367953	0.033948
C32	−0.394507	0.323049	0.083578
C33	−0.360802	0.252814	0.132265
C34	−0.243382	0.228475	0.131114
Cl1	0.291763	0.264961	0.321177
Cl2	−0.094439	0.40438	−0.029145
N1	0.033381	0.227386	0.372981
N2	−0.002643	0.208939	0.158316
H1	−0.485922	0.343129	0.083843
H2	−0.335348	0.423173	−0.004102
H3	−0.425346	0.216592	0.170771
H4	−0.219319	0.171413	0.167014
H5	−0.339471	0.120274	0.423947
H6	−0.183623	0.22727	0.448585
H7	−0.37805	−0.124606	0.242199
H8	−0.186172	−0.134365	0.16065
H9	−0.411057	−0.008253	0.348824
H10	−0.028202	−0.029578	0.185741
H11	0.20568	0.196128	0.072308
H12	0.3676	0.097460	0.108688
H13	0.076632	−0.013015	0.379074
H14	0.237775	−0.112024	0.412539
H15	0.447131	−0.015774	0.199809
H16	0.423662	−0.113869	0.323268
H17	−0.065790	0.213132	0.20513
H18	0.113998	0.207746	0.350895
H19	0.030592	0.427224	0.518867
H20	0.194642	0.514602	0.573387
H21	0.434848	0.37622	0.404145
H22	0.399403	0.487948	0.515536
O1	−0.068620	0.340104	0.434438
O2	0.035373	0.242771	0.018670

(47)

Crystal data

Monoclinic, P21/n	c = 10.7 Å
a = 13.8 Å	β = 87.2°
b = 18.7 Å	V = 2763.92 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.144355	0.024878	0.071744
C2	0.136576	0.002970	−0.051568
C3	0.098987	−0.064037	−0.076115
C4	0.067407	−0.110197	0.020313
C5	0.076302	−0.087179	0.14359
C6	0.114875	−0.020242	0.169263
C7	0.030000	−0.181707	−0.019492
C8	−0.096226	−0.272282	0.030859
C9	−0.195919	−0.280753	0.049627
C10	−0.237116	−0.350815	0.046057
C11	−0.175943	−0.410808	0.018566
C12	−0.075037	−0.399249	−0.001766
C13	−0.035621	−0.332369	0.004712
C14	−0.337846	−0.362891	0.068801
C15	−0.37569	−0.430742	0.063705
C16	−0.3151	−0.489935	0.035761
C17	−0.217236	−0.479946	0.013730
C18	−0.25823	−0.217621	0.081668
C19	−0.26427	−0.188477	0.20141
C20	−0.321448	−0.1266	0.227722
C21	−0.372032	−0.095459	0.135529
C22	−0.368517	−0.12281	0.012388
C23	−0.310274	−0.18431	−0.014860
C24	−0.420051	−0.090488	−0.083735
C25	−0.414482	−0.117508	−0.202971
C26	−0.356563	−0.178183	−0.230554
C27	−0.305793	−0.210734	−0.139201
C28	−0.221453	−0.209615	0.421779
C29	−0.176753	−0.266854	0.498883
C30	−0.127248	−0.251329	0.606786
C31	−0.094225	−0.3061	0.681692
C32	−0.111584	−0.377081	0.651335
C33	−0.161473	−0.393637	0.545481
C34	−0.193562	−0.338755	0.470496
Cl1	0.044153	−0.141431	0.271328
Cl2	−0.099939	−0.164269	0.648259
N1	−0.054476	−0.204286	0.040051
N2	−0.212549	−0.221649	0.295083
H1	−0.085922	−0.419307	0.71093
H2	−0.054824	−0.292496	0.763546
H3	−0.175946	−0.448877	0.521583
H4	−0.234603	−0.35172	0.389458
H5	−0.028218	−0.444943	−0.021916
H6	0.041439	−0.324091	−0.011869
H7	−0.346035	−0.543224	0.031814
H8	−0.453038	−0.438874	0.081165
H9	−0.169762	−0.525134	−0.007659
H10	−0.384868	−0.317507	0.089768
H11	−0.323947	−0.105375	0.321631
H12	−0.41571	−0.048273	0.156887
H13	−0.2613	−0.257261	−0.161534
H14	−0.351986	−0.199324	−0.325076
H15	−0.464097	−0.043650	−0.061081
H16	−0.454259	−0.092353	−0.276123
H17	−0.174852	−0.265655	0.267122
H18	−0.091938	−0.167827	0.092582
H19	0.093914	−0.082915	−0.171375
H20	0.159991	0.037856	−0.128161
H21	0.12181	−0.004332	0.265754
H22	0.173991	0.077071	0.092579
O1	0.073823	−0.215443	−0.101708
O2	−0.263725	−0.158946	0.470549

(48)

Crystal data

Monoclinic, P21/n	c = 13.8 Å
a = 10.7 Å	β = 87.2°
b = 18.7 Å	V = 2764.04 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.571996	0.975142	0.14431
C2	0.448649	0.996975	0.136479
C3	0.423989	1.06398	0.098945
C4	0.520354	1.11021	0.067473
C5	0.643662	1.08726	0.076409
C6	0.669448	1.02033	0.114935
C7	0.480456	1.18169	0.030067
C8	0.530625	1.27224	−0.096243
C9	0.549479	1.28071	−0.195929
C10	0.546017	1.35077	−0.237121
C11	0.518576	1.41077	−0.175951
C12	0.498165	1.39921	−0.075053
C13	0.504522	1.33232	−0.035637
C14	0.568837	1.36285	−0.337842
C15	0.563866	1.4307	−0.375682
C16	0.535973	1.48989	−0.315096
C17	0.513863	1.47991	−0.217241
C18	0.581481	1.21758	−0.258231
C19	0.701234	1.18846	−0.264253
C20	0.727525	1.12657	−0.321401
C21	0.635309	1.0954	−0.371955
C22	0.512158	1.12273	−0.368445
C23	0.484925	1.18425	−0.310241
C24	0.416011	1.09038	−0.419948
C25	0.296771	1.11739	−0.414386
C26	0.269209	1.17808	−0.356507
C27	0.360583	1.21066	−0.305769
C28	0.921631	1.20961	−0.221505
C29	0.998714	1.26686	−0.176776
C30	1.10661	1.25133	−0.127235
C31	1.1815	1.3061	−0.094161
C32	1.15113	1.37707	−0.11151
C33	1.04529	1.39363	−0.161443
C34	0.970329	1.33876	−0.193582
Cl1	0.771272	1.14162	0.044348
Cl2	1.14811	1.16428	−0.099932
N1	0.53974	1.20423	−0.054518
N2	0.794934	1.22164	−0.212552
H1	1.21071	1.41929	−0.085808
H2	1.26334	1.29249	−0.054729
H3	1.02139	1.44887	−0.175911
H4	0.889303	1.35172	−0.234656
H5	0.478049	1.4449	−0.028238
H6	0.487876	1.32404	0.041415
H7	0.532124	1.54318	−0.34603
H8	0.581384	1.43883	−0.453024
H9	0.49251	1.52509	−0.169772
H10	0.589765	1.31746	−0.384858
H11	0.821435	1.10535	−0.323896
H12	0.656656	1.0482	−0.415606
H13	0.338269	1.2572	−0.261309
H14	0.174685	1.19922	−0.351939
H15	0.438648	1.04354	−0.463966
H16	0.223601	1.09222	−0.454139
H17	0.767008	1.26567	−0.174904
H18	0.592314	1.16778	−0.091931
H19	0.328697	1.0828	0.093828
H20	0.37212	0.96203	0.159812
H21	0.765962	1.00447	0.121908
H22	0.592912	0.922948	0.173905
O1	0.39839	1.21545	0.074006
O2	0.970377	1.1589	−0.263666

(49)

Crystal data

Triclinic, P1	α = 64.8°
a = 11.5 Å	β = 69.5°
b = 11.2 Å	γ = 61.1°
c = 14.0 Å	V = 1409.21 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.369106	0.454919	0.139249
C2	0.306738	0.386426	0.123711
C3	0.38507	0.264236	0.092373
C4	0.526031	0.208514	0.075068
C5	0.586618	0.27882	0.091402
C6	0.508976	0.400792	0.123808
C7	0.602653	0.074634	0.042420
C8	0.793967	−0.021766	−0.094276
C9	0.856412	0.014564	−0.201048
C10	0.966017	−0.095712	−0.242592
C11	1.00863	−0.240683	−0.174543
C12	0.941779	−0.271523	−0.066302
C13	0.838005	−0.166042	−0.026372
C14	1.03461	−0.065762	−0.350647
C15	1.13876	−0.173725	−0.388873
C16	1.18026	−0.317102	−0.321378
C17	1.1162	−0.349422	−0.216294
C18	0.816158	0.166159	−0.272194
C19	0.714517	0.22682	−0.331176
C20	0.679788	0.370077	−0.40122
C21	0.747223	0.44903	−0.412532
C22	0.851924	0.39224	−0.35546
C23	0.886964	0.248723	−0.284744
C24	0.922082	0.473276	−0.366585
C25	1.02341	0.415533	−0.310224
C26	1.0585	0.273514	−0.240164
C27	0.99229	0.192169	−0.227639
C28	0.548198	0.180348	−0.370882
C29	0.516333	0.060497	−0.36284
C30	0.607606	−0.077078	−0.367721
C31	0.562912	−0.1735	−0.366053
C32	0.426717	−0.133755	−0.360038
C33	0.334691	0.003526	−0.357522
C34	0.380117	0.099159	−0.36024
Cl1	0.761429	0.214227	0.075642
Cl2	0.781014	−0.135009	−0.380236
N1	0.693275	0.08759	−0.051859
N2	0.64836	0.1433	−0.319963
H1	0.393087	−0.209967	−0.358444
H2	0.636167	−0.278976	−0.370406
H3	0.228284	0.036043	−0.354237
H4	0.311291	0.207895	−0.360996
H5	0.974796	−0.381745	−0.014000
H6	0.786533	−0.190363	0.056156
H7	1.26271	−0.401268	−0.3527
H8	1.18972	−0.148371	−0.471929
H9	1.14715	−0.45935	−0.163293
H10	1.00341	0.044125	−0.403251
H11	0.598963	0.41468	−0.444342
H12	0.719744	0.558404	−0.466522
H13	1.02024	0.082980	−0.17368
H14	1.13878	0.228026	−0.195704
H15	0.893934	0.582486	−0.420892
H16	1.07666	0.478552	−0.319328
H17	0.687131	0.039994	−0.274081
H18	0.690839	0.187212	−0.095075
H19	0.338099	0.208215	0.081442
H20	0.197482	0.427961	0.136091
H21	0.558989	0.451893	0.13691
H22	0.309066	0.550391	0.16408
O1	0.581805	−0.033722	0.097695
O2	0.483162	0.303044	−0.42047

(50)

Crystal data

Triclinic, P1	α = 81.9°
a = 8.5 Å	β = 97.4°
b = 8.4 Å	γ = 93.2°
c = 19.0 Å	V = 1336.66 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.214617	0.496527	0.424702
C2	0.306817	0.542586	0.369419
C3	0.447574	0.46718	0.369559
C4	0.501084	0.346434	0.42462
C5	0.405301	0.300758	0.479559
C6	0.26359	0.375505	0.47944
C7	0.655878	0.270205	0.423875
C8	0.845826	0.226545	0.341264
C9	0.895767	0.290971	0.275798
C10	1.05045	0.258496	0.260903
C11	1.14886	0.154753	0.311728
C12	1.09185	0.090193	0.376967
C13	0.945802	0.124911	0.391855
C14	1.11151	0.328147	0.196932
C15	1.25964	0.293441	0.183567
C16	1.35497	0.187542	0.233216
C17	1.30046	0.120401	0.296132
C18	0.793364	0.399394	0.222532
C19	0.726476	0.34946	0.157955
C20	0.623678	0.449851	0.108249
C21	0.58818	0.596841	0.123274
C22	0.652567	0.653477	0.187955
C23	0.757074	0.554092	0.237843
C24	0.616371	0.805463	0.204108
C25	0.682166	0.859509	0.266651
C26	0.788635	0.763308	0.315389
C27	0.825337	0.614916	0.301409
C28	0.764122	0.154509	0.076112
C29	0.839129	−0.002948	0.076402
C30	0.800909	−0.097790	0.020938
C31	0.882073	−0.236149	0.019766
C32	1.0049	−0.28142	0.073084
C33	1.04654	−0.188411	0.128006
C34	0.964426	−0.051159	0.129111
Cl1	0.45217	0.146203	0.548451
Cl2	0.645618	−0.055228	−0.046530
N1	0.694509	0.256794	0.356648
N2	0.75499	0.195647	0.143215
H1	1.0678	−0.389109	0.071282
H2	0.847487	−0.307658	−0.023333
H3	1.14356	−0.220775	0.169545
H4	1.00327	0.023832	0.170628
H5	1.16632	0.011132	0.41592
H6	0.903926	0.076415	0.442155
H7	1.47152	0.160742	0.221801
H8	1.3038	0.348322	0.134295
H9	1.37339	0.040447	0.335392
H10	1.03986	0.410712	0.158558
H11	0.574827	0.407308	0.058607
H12	0.50825	0.67192	0.085116
H13	0.908442	0.542685	0.33903
H14	0.842391	0.807026	0.364385
H15	0.535881	0.879076	0.165542
H16	0.653784	0.976322	0.278463
H17	0.797505	0.117449	0.185766
H18	0.61675	0.298296	0.314259
H19	0.521329	0.508601	0.327507
H20	0.270532	0.637438	0.326474
H21	0.192073	0.336899	0.522498
H22	0.104127	0.554098	0.42546
O1	0.742353	0.229866	0.478936
O2	0.72199	0.24067	0.020654

(51)

Crystal data

Monoclinic, P21/c	c = 15.0 Å
a = 11.4 Å	β = 66.4°
b = 18.1 Å	V = 2841.28 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.949071	0.580748	0.117985
C2	0.87737	0.518476	0.161217
C3	0.797032	0.487666	0.122255
C4	0.787222	0.516585	0.038880
C5	0.859664	0.57964	−0.002692
C6	0.939642	0.611522	0.036485
C7	0.693156	0.47506	0.009437
C8	0.630163	0.445523	−0.126607
C9	0.645266	0.467054	−0.219582
C10	0.565326	0.435322	−0.262546
C11	0.471803	0.381549	−0.209918
C12	0.462062	0.360478	−0.116557
C13	0.538559	0.39079	−0.075487
C14	0.57539	0.45545	−0.356696
C15	0.496291	0.424535	−0.395516
C16	0.403592	0.371562	−0.343041
C17	0.392084	0.350523	−0.252128
C18	0.744523	0.521886	−0.276269
C19	0.714219	0.593048	−0.293286
C20	0.811332	0.642925	−0.350386
C21	0.936506	0.621171	−0.391556
C22	0.972622	0.548451	−0.379081
C23	0.87563	0.498139	−0.321534
C24	1.10153	0.524653	−0.422892
C25	1.13457	0.453544	−0.411346
C26	1.03893	0.403311	−0.355453
C27	0.912987	0.424926	−0.311627
C28	0.534033	0.661058	−0.302871
C29	0.402231	0.689169	−0.242343
C30	0.30553	0.693521	−0.27755
C31	0.186681	0.723904	−0.220949
C32	0.162924	0.751158	−0.128793
C33	0.257549	0.747588	−0.092530
C34	0.375545	0.716615	−0.149099
Cl1	0.852311	0.624708	−0.103227
Cl2	0.326675	0.658629	−0.390479
N1	0.710413	0.476849	−0.085915
N2	0.587407	0.618953	−0.252111
H1	0.070049	0.775085	−0.085538
H2	0.11334	0.725763	−0.249768
H3	0.239952	0.768964	−0.020796
H4	0.450656	0.714623	−0.121905
H5	0.39184	0.318925	−0.076704
H6	0.52965	0.374764	−0.003831
H7	0.341822	0.347617	−0.374767
H8	0.505269	0.441169	−0.46743
H9	0.321389	0.30964	−0.210862
H10	0.646202	0.49606	−0.398109
H11	0.783989	0.698248	−0.361471
H12	1.01003	0.659883	−0.43491
H13	0.840218	0.385523	−0.269478
H14	1.06494	0.346859	−0.347152
H15	1.174	0.563911	−0.466311
H16	1.23376	0.435782	−0.445405
H17	0.526469	0.592701	−0.191981
H18	0.779749	0.510342	−0.131095
H19	0.738122	0.440021	0.155311
H20	0.883453	0.494307	0.225354
H21	0.993464	0.660626	0.002704
H22	1.01208	0.605863	0.147731
O1	0.608691	0.439583	0.071947
O2	0.59064	0.677129	−0.388132

(52)

Crystal data

Monoclinic, P21/a	c = 12.9 Å
a = 20.4 Å	β = 67.1°
b = 11.4 Å	V = 2761.34 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.636157	0.512408	0.125067
C2	0.616504	0.487957	0.035365
C3	0.640696	0.559116	−0.059822
C4	0.685581	0.654567	−0.068143
C5	0.704457	0.678183	0.023572
C6	0.679722	0.607855	0.11949
C7	0.714632	0.724529	−0.175485
C8	0.685239	0.783111	−0.336669
C9	0.634543	0.841732	−0.364025
C10	0.651643	0.879371	−0.477609
C11	0.720294	0.85504	−0.561777
C12	0.769901	0.793639	−0.530101
C13	0.753155	0.758036	−0.421413
C14	0.602526	0.941253	−0.510517
C15	0.620332	0.976115	−0.620423
C16	0.688096	0.951125	−0.70346
C17	0.736964	0.891915	−0.674185
C18	0.562586	0.869408	−0.277997
C19	0.506384	0.795159	−0.266173
C20	0.436486	0.820458	−0.190151
C21	0.422697	0.921035	−0.126941
C22	0.47802	1.00056	−0.136734
C23	0.548803	0.974945	−0.213354
C24	0.464922	1.10532	−0.072588
C25	0.519233	1.18142	−0.083434
C26	0.58923	1.15605	−0.15913
C27	0.603734	1.05534	−0.222595
C28	0.540099	0.590801	−0.29702
C29	0.548093	0.482806	−0.368171
C30	0.582378	0.476224	−0.485754
C31	0.586591	0.370445	−0.542216
C32	0.555814	0.269991	−0.481986
C33	0.521511	0.274627	−0.365058
C34	0.518404	0.379951	−0.309446
Cl1	0.756567	0.797903	0.025232
Cl2	0.623501	0.597427	−0.567298
N1	0.667367	0.741644	−0.226298
N2	0.518334	0.690245	−0.331728
H1	0.559113	0.188065	−0.526762
H2	0.614307	0.367893	−0.633196
H3	0.497613	0.196383	−0.31735
H4	0.493177	0.38524	−0.21816
H5	0.822028	0.774004	−0.59421
H6	0.79158	0.712254	−0.397577
H7	0.701482	0.978988	−0.790011
H8	0.58189	1.02369	−0.643457
H9	0.789503	0.872359	−0.737184
H10	0.550382	0.962086	−0.447303
H11	0.394471	0.75887	−0.183184
H12	0.368961	0.940933	−0.068376
H13	0.657572	1.03556	−0.280462
H14	0.631914	1.21659	−0.166907
H15	0.410918	1.12418	−0.014386
H16	0.508559	1.26136	−0.033679
H17	0.520864	0.694243	−0.411635
H18	0.616065	0.71667	−0.184675
H19	0.625111	0.539572	−0.12955
H20	0.58225	0.413906	0.039193
H21	0.694796	0.62894	0.189355
H22	0.617514	0.457687	0.200061
O1	0.775857	0.759244	−0.215403
O2	0.547663	0.584574	−0.207124

(53)

Crystal data

Monoclinic, P21/c	c = 20.4 Å
a = 12.9 Å	β = 67.5°
b = 11.3 Å	V = 2763.09 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.510087	0.232687	0.056126
C2	0.62593	0.229773	0.022126
C3	0.682696	0.124929	0.020121
C4	0.62684	0.020331	0.050410
C5	0.51019	0.025643	0.084301
C6	0.452377	0.130882	0.087599
C7	0.699646	−0.087030	0.041916
C8	0.730309	−0.294072	0.008758
C9	0.718165	−0.371906	0.063571
C10	0.784906	−0.476507	0.048995
C11	0.861839	−0.498775	−0.021681
C12	0.870693	−0.416402	−0.075811
C13	0.806506	−0.315934	−0.061046
C14	0.777002	−0.559433	0.10273
C15	0.842159	−0.659464	0.087215
C16	0.918113	−0.681608	0.017351
C17	0.927639	−0.602987	−0.035824
C18	0.634927	−0.345045	0.135925
C19	0.663123	−0.28301	0.185309
C20	0.580365	−0.258011	0.253332
C21	0.472115	−0.292686	0.270399
C22	0.438821	−0.353363	0.221118
C23	0.521268	−0.379226	0.152787
C24	0.326533	−0.387579	0.237626
C25	0.295752	−0.445607	0.188857
C26	0.377118	−0.47234	0.121435
C27	0.486907	−0.440318	0.103877
C28	0.823655	−0.225837	0.214942
C29	0.933001	−0.160647	0.184954
C30	1.02202	−0.185451	0.205901
C31	1.1194	−0.118114	0.180838
C32	1.12909	−0.023918	0.13512
C33	1.04177	0.002357	0.113877
C34	0.944972	−0.065599	0.138621
Cl1	0.431007	−0.096954	0.126364
Cl2	1.01879	−0.30389	0.260789
N1	0.664404	−0.188784	0.022074
N2	0.77295	−0.242397	0.167569
H1	1.20524	0.028416	0.11618
H2	1.18714	−0.140516	0.197427
H3	1.04844	0.075748	0.078219
H4	0.876898	−0.043898	0.122091
H5	0.929595	−0.433968	−0.129388
H6	0.813005	−0.25189	−0.102
H7	0.969142	−0.761089	0.005878
H8	0.835463	−0.722023	0.12897
H9	0.986074	−0.619388	−0.089695
H10	0.718717	−0.542118	0.156421
H11	0.605095	−0.211971	0.291393
H12	0.409615	−0.272539	0.322506
H13	0.548849	−0.462603	0.052031
H14	0.352874	−0.519081	0.083100
H15	0.264831	−0.366789	0.289914
H16	0.20929	−0.471298	0.202081
H17	0.815289	−0.219595	0.116227
H18	0.58494	−0.193744	0.024852
H19	0.773215	0.121218	−0.005022
H20	0.671986	0.308937	−0.002372
H21	0.362242	0.131836	0.115143
H22	0.464267	0.314157	0.058622
O1	0.790296	−0.078672	0.047629
O2	0.783103	−0.258184	0.276434

(54)

Crystal data

Monoclinic, P21/n	c = 16.0 Å
a = 14.7 Å	β = 79.1°
b = 12.2 Å	V = 2820.43 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.813847	0.934203	0.710232
C2	0.794291	0.879211	0.787706
C3	0.813692	0.929219	0.860457
C4	0.851463	1.03443	0.857317
C5	0.870145	1.08866	0.778865
C6	0.851237	1.03904	0.705729
C7	0.877657	1.08216	0.936024
C8	0.814039	1.12597	1.08586
C9	0.743709	1.1876	1.13397
C10	0.751792	1.22137	1.21791
C11	0.832133	1.19171	1.2508
C12	0.901332	1.12755	1.19955
C13	0.892925	1.09485	1.11957
C14	0.682542	1.2851	1.2698
C15	0.692847	1.31808	1.34968
C16	0.772395	1.28869	1.38203
C17	0.840408	1.22659	1.33345
C18	0.659506	1.21621	1.09908
C19	0.65264	1.31778	1.06122
C20	0.572509	1.34562	1.0282
C21	0.501322	1.27215	1.03358
C22	0.504662	1.16825	1.07192
C23	0.584849	1.14016	1.10569
C24	0.431058	1.0922	1.078
C25	0.435703	0.992151	1.11604
C26	0.514651	0.964363	1.14993
C27	0.587332	1.03624	1.14498
C28	0.735825	1.4958	1.02764
C29	0.827583	1.54543	1.03505
C30	0.880986	1.60399	0.967917
C31	0.964723	1.65113	0.977243
C32	0.99585	1.64106	1.05377
C33	0.943882	1.58306	1.12107
C34	0.86077	1.53536	1.11119
Cl1	0.914148	1.22072	0.770902
Cl2	0.847872	1.61674	0.869855
N1	0.805485	1.09002	1.00431
N2	0.72702	1.38992	1.05702
H1	1.06111	1.67852	1.06038
H2	1.00518	1.69508	0.923982
H3	0.967725	1.57493	1.18101
H4	0.81931	1.49136	1.16413
H5	0.96207	1.1039	1.22491
H6	0.946668	1.04707	1.0804
H7	0.779481	1.31508	1.44534
H8	0.63908	1.3669	1.38842
H9	0.901906	1.20322	1.35775
H10	0.620929	1.30734	1.24544
H11	0.569601	1.42518	0.999191
H12	0.440342	1.29385	1.00787
H13	0.647409	1.01449	1.17191
H14	0.517795	0.885453	1.18053
H15	0.3705	1.11478	1.05194
H16	0.378792	0.934494	1.1204
H17	0.782609	1.35805	1.07723
H18	0.740428	1.08516	0.99244
H19	0.799537	0.886735	0.921225
H20	0.765029	0.797427	0.791425
H21	0.865717	1.08316	0.645832
H22	0.799449	0.895987	0.652809
O1	0.956936	1.10834	0.938507
O2	0.676914	1.54555	0.998873

(55)

Crystal data

Monoclinic, P21/n	c = 14.4 Å
a = 17.2 Å	β = 88.0°
b = 11.2 Å	V = 2786.71 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.845134	0.517515	0.973474
C2	0.918857	0.51821	0.930738
C3	0.939418	0.428981	0.868229
C4	0.888579	0.336129	0.847177
C5	0.814407	0.338066	0.890524
C6	0.792828	0.428003	0.952842
C7	0.9203	0.247463	0.777359
C8	0.9113	0.041286	0.722078
C9	0.923607	−0.074693	0.751237
C10	0.934782	−0.166695	0.683183
C11	0.934337	−0.137326	0.587042
C12	0.921011	−0.017482	0.56115
C13	0.909101	0.069533	0.626348
C14	0.946757	−0.287368	0.708166
C15	0.958354	−0.373636	0.641516
C16	0.958326	−0.344153	0.546519
C17	0.946411	−0.228201	0.520092
C18	0.922969	−0.106563	0.851502
C19	0.992531	−0.12392	0.896116
C20	0.991749	−0.159219	0.99067
C21	0.922639	−0.175417	1.03871
C22	0.850545	−0.158882	0.996564
C23	0.850861	−0.125062	0.901252
C24	0.778817	−0.176021	1.04564
C25	0.709584	−0.161023	1.00276
C26	0.709582	−0.128797	0.908248
C27	0.77824	−0.111448	0.858683
C28	1.13603	−0.120349	0.87327
C29	1.20289	−0.066638	0.816455
C30	1.20234	0.020143	0.746229
C31	1.2713	0.060293	0.703363
C32	1.34237	0.016102	0.729965
C33	1.3447	−0.068017	0.800639
C34	1.27593	−0.107396	0.842774
Cl1	0.743147	0.232374	0.867727
Cl2	1.11825	0.089316	0.708609
N1	0.896523	0.13203	0.787644
N2	1.06205	−0.100075	0.846172
H1	1.39554	0.048257	0.695854
H2	1.26827	0.127294	0.649439
H3	1.39983	−0.102632	0.822997
H4	1.27583	−0.172466	0.898349
H5	0.919661	0.004680	0.487922
H6	0.899328	0.161079	0.606168
H7	0.967559	−0.413243	0.494597
H8	0.967533	−0.465498	0.66221
H9	0.94599	−0.204278	0.447125
H10	0.946682	−0.310972	0.78108
H11	1.04656	−0.173597	1.02313
H12	0.922836	−0.201856	1.11116
H13	0.777574	−0.087946	0.785737
H14	0.654749	−0.118118	0.874219
H15	0.779693	−0.201582	1.11826
H16	0.65489	−0.17433	1.04111
H17	1.05535	−0.056100	0.785744
H18	0.866271	0.109064	0.846171
H19	0.996035	0.428403	0.83273
H20	0.960048	0.588189	0.945836
H21	0.734721	0.427072	0.98435
H22	0.827833	0.586866	1.02245
O1	0.966537	0.28003	0.71629
O2	1.15073	−0.18108	0.940923

(56)

Crystal data

Triclinic, P1	α = 63.3°
a = 13.4 Å	β = 96.4°
b = 10.8 Å	γ = 79.3°
c = 11.1 Å	V = 1383.14 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.486388	0.635069	0.63777
C2	0.399165	0.69479	0.529801
C3	0.411249	0.724088	0.398043
C4	0.508665	0.694549	0.367781
C5	0.595365	0.634992	0.478842
C6	0.584121	0.605455	0.611865
C7	0.502433	0.737921	0.216186
C8	0.601471	0.77175	0.034442
C9	0.68919	0.705007	0.008745
C10	0.702575	0.754117	−0.129787
C11	0.624755	0.87023	−0.241692
C12	0.536266	0.933702	−0.211049
C13	0.524309	0.886761	−0.077909
C14	0.791303	0.690557	−0.160845
C15	0.802071	0.739919	−0.295235
C16	0.725017	0.854969	−0.4056
C17	0.638184	0.918384	−0.37893
C18	0.771215	0.585599	0.126592
C19	0.850907	0.613746	0.192656
C20	0.928351	0.500412	0.305578
C21	0.925196	0.361683	0.349253
C22	0.846083	0.327435	0.284031
C23	0.767949	0.441043	0.170503
C24	0.842426	0.184186	0.328605
C25	0.764714	0.15369	0.264078
C26	0.687232	0.26594	0.152017
C27	0.688687	0.406121	0.106159
C28	0.896664	0.811085	0.222135
C29	0.907652	0.959735	0.138354
C30	0.99337	1.00245	0.17482
C31	0.999902	1.14243	0.098455
C32	0.920617	1.24256	−0.014263
C33	0.834586	1.20284	−0.051717
C34	0.828958	1.06285	0.024114
Cl1	0.723548	0.594209	0.463406
Cl2	1.09768	0.883666	0.310733
N1	0.592765	0.725247	0.171886
N2	0.853735	0.75697	0.144546
H1	0.926423	1.35152	−0.072440
H2	1.06781	1.17156	0.128345
H3	0.771823	1.28037	−0.138945
H4	0.760137	1.03353	−0.003281
H5	0.476571	1.022	−0.295807
H6	0.455576	0.935028	−0.056221
H7	0.734558	0.892788	−0.511295
H8	0.870431	0.689662	−0.316826
H9	0.578165	1.00684	−0.463089
H10	0.850513	0.601203	−0.076626
H11	0.988369	0.525707	0.357065
H12	0.984673	0.275101	0.435738
H13	0.628761	0.491999	0.020095
H14	0.625809	0.241206	0.101586
H15	0.902418	0.098630	0.415199
H16	0.762558	0.043417	0.299083
H17	0.831685	0.820255	0.040856
H18	0.659618	0.669557	0.244909
H19	0.344723	0.770705	0.311782
H20	0.32205	0.719272	0.547874
H21	0.653241	0.559469	0.694328
H22	0.478934	0.61151	0.741929
O1	0.417017	0.785249	0.137582
O2	0.921661	0.746127	0.348103

(57)

Crystal data

Monoclinic, P21/c	c = 15.0 Å
a = 10.7 Å	β = 63.4°
b = 20.0 Å	V = 2860.69 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.414373	0.63099	0.822067
C2	0.48811	0.662354	0.86684
C3	0.559167	0.721659	0.826949
C4	0.556685	0.750526	0.742825
C5	0.481744	0.718358	0.69902
C6	0.411765	0.658609	0.737839
C7	0.62313	0.818273	0.70962
C8	0.858571	0.870101	0.665375
C9	0.988279	0.856176	0.662718
C10	1.09042	0.908195	0.637323
C11	1.05798	0.973525	0.615302
C12	0.924567	0.984938	0.619211
C13	0.826818	0.935113	0.643447
C14	1.22425	0.897363	0.633662
C15	1.3201	0.94845	0.609465
C16	1.28776	1.01297	0.587611
C17	1.15916	1.02502	0.590564
C18	1.02024	0.787809	0.686637
C19	0.978522	0.768221	0.785007
C20	1.00917	0.702899	0.807012
C21	1.08062	0.658795	0.731384
C22	1.12582	0.676251	0.63035
C23	1.0952	0.741727	0.607744
C24	1.19971	0.63082	0.551825
C25	1.24206	0.648992	0.454375
C26	1.21172	0.713697	0.431725
C27	1.14021	0.758913	0.506236
C28	0.845052	0.80519	0.961699
C29	0.783626	0.866823	1.02373
C30	0.688773	0.91186	1.0158
C31	0.635397	0.965442	1.08141
C32	0.676399	0.974688	1.15631
C33	0.768869	0.929832	1.16676
C34	0.82003	0.876233	1.10174
Cl1	0.477388	0.750856	0.593181
Cl2	0.629155	0.902249	0.925686
N1	0.76177	0.81785	0.690222
N2	0.907675	0.814865	0.860791
H1	0.634778	1.01669	1.20699
H2	0.561333	0.99913	1.07341
H3	0.800135	0.936334	1.22583
H4	0.889466	0.839777	1.11008
H5	0.899779	1.03468	0.602479
H6	0.72455	0.943806	0.646844
H7	1.36466	1.05282	0.568543
H8	1.42198	0.939082	0.60702
H9	1.13281	1.07448	0.573951
H10	1.25015	0.847863	0.650158
H11	0.974465	0.68918	0.884126
H12	1.10353	0.608949	0.749056
H13	1.11744	0.808581	0.488158
H14	1.24528	0.727866	0.354526
H15	1.22221	0.581132	0.570354
H16	1.29868	0.6138	0.394642
H17	0.900959	0.861286	0.836349
H18	0.801532	0.772439	0.693298
H19	0.615063	0.747065	0.862435
H20	0.4901	0.641003	0.932684
H21	0.355592	0.634255	0.701854
H22	0.358565	0.584609	0.8524
O1	0.558157	0.867135	0.705131
O2	0.843039	0.752202	1.00275

(58)

Crystal data

Monoclinic, P21/n	c = 11.1 Å
a = 13.6 Å	β = 88.5°
b = 18.8 Å	V = 2839.64 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.089875	0.612099	0.715767
C2	0.159778	0.559558	0.73397
C3	0.135741	0.488575	0.715274
C4	0.042011	0.468729	0.679228
C5	−0.027428	0.522401	0.661725
C6	−0.003455	0.593634	0.679367
C7	0.018682	0.3909	0.665283
C8	0.101805	0.281532	0.58419
C9	0.192307	0.25651	0.540918
C10	0.20572	0.182159	0.519611
C11	0.126306	0.13427	0.543608
C12	0.036261	0.162224	0.588648
C13	0.023402	0.233603	0.608869
C14	0.296135	0.153617	0.475449
C15	0.306608	0.081775	0.455255
C16	0.227725	0.034621	0.47828
C17	0.139647	0.060556	0.521864
C18	0.27301	0.308198	0.513909
C19	0.295313	0.329874	0.396179
C20	0.372624	0.379197	0.373016
C21	0.425579	0.405517	0.466102
C22	0.405997	0.384981	0.587087
C23	0.329184	0.335043	0.611074
C24	0.459996	0.412576	0.683849
C25	0.439401	0.391877	0.800562
C26	0.363865	0.342095	0.824702
C27	0.310301	0.314228	0.732633
C28	0.24393	0.321762	0.182993
C29	0.193062	0.272281	0.098394
C30	0.127758	0.297149	0.012774
C31	0.093369	0.252186	−0.076331
C32	0.126196	0.182107	−0.082968
C33	0.192636	0.156781	−0.000255
C34	0.225896	0.201892	0.089277
Cl1	−0.144179	0.503139	0.612914
Cl2	0.084092	0.383906	0.018711
N1	0.091502	0.354749	0.602785
N2	0.240424	0.302076	0.30219
H1	0.099536	0.147452	−0.153313
H2	0.041328	0.2725	−0.140099
H3	0.218925	0.102287	−0.005581
H4	0.2782	0.182646	0.153955
H5	−0.024180	0.125783	0.607107
H6	−0.045404	0.254833	0.64363
H7	0.23712	−0.022025	0.461959
H8	0.376504	0.060958	0.421984
H9	0.078485	0.024768	0.540499
H10	0.357496	0.189448	0.458937
H11	0.387224	0.396123	0.28113
H12	0.484134	0.443443	0.446994
H13	0.252878	0.275583	0.752142
H14	0.348164	0.325391	0.917003
H15	0.518262	0.450581	0.663735
H16	0.481176	0.413338	0.87423
H17	0.194028	0.262028	0.325301
H18	0.147824	0.384511	0.569772
H19	0.189717	0.447383	0.731961
H20	0.232678	0.573525	0.762816
H21	−0.058337	0.634164	0.663881
H22	0.107634	0.667824	0.729665
O1	−0.055683	0.363836	0.707347
O2	0.290778	0.372015	0.142646

(59)

Crystal data

Triclinic, P1	α = 61.3°
a = 11.4 Å	β = 108.1°
b = 10.2 Å	γ = 63.6°
c = 20.1 Å	V = 1370.24 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.822225	0.740652	0.707419
C2	0.717645	0.722845	0.663152
C3	0.795296	0.544824	0.681972
C4	0.9772	0.381976	0.743812
C5	1.07986	0.403225	0.787661
C6	1.00304	0.580636	0.76999
C7	1.03774	0.200294	0.756656
C8	1.288	−0.111416	0.810297
C9	1.41371	−0.182028	0.802388
C10	1.52491	−0.392795	0.846603
C11	1.50635	−0.527333	0.898601
C12	1.37563	−0.44681	0.903803
C13	1.26818	−0.244889	0.860664
C14	1.6528	−0.472993	0.839185
C15	1.75743	−0.675659	0.882145
C16	1.74008	−0.809085	0.934579
C17	1.61641	−0.735477	0.942239
C18	1.42705	−0.037568	0.743543
C19	1.30087	0.120636	0.637365
C20	1.30938	0.259073	0.577576
C21	1.44531	0.234304	0.624366
C22	1.57946	0.072367	0.731492
C23	1.57074	−0.066442	0.792107
C24	1.72133	0.044868	0.779822
C25	1.84954	−0.112138	0.883822
C26	1.84022	−0.248123	0.943903
C27	1.70438	−0.225817	0.899442
C28	1.016	0.286916	0.493985
C29	0.896752	0.256719	0.489272
C30	0.801371	0.270784	0.418036
C31	0.691011	0.245519	0.417569
C32	0.673065	0.207269	0.488204
C33	0.766087	0.193151	0.559648
C34	0.877087	0.216697	0.559966
Cl1	1.30827	0.208968	0.869393
Cl2	0.821517	0.313681	0.329459
N1	1.18372	0.092760	0.769948
N2	1.17114	0.131039	0.593098
H1	0.586193	0.188411	0.487009
H2	0.620455	0.255337	0.361844
H3	0.754002	0.16396	0.615373
H4	0.946747	0.208597	0.61503
H5	1.36044	−0.548478	0.942824
H6	1.16729	−0.184378	0.864015
H7	1.82395	−0.969006	0.96828
H8	1.85444	−0.733627	0.875487
H9	1.60056	−0.835779	0.981771
H10	1.6672	−0.371862	0.798846
H11	1.2083	0.380223	0.495659
H12	1.45221	0.339944	0.578512
H13	1.69808	−0.330893	0.946183
H14	1.9415	−0.371579	1.02618
H15	1.72652	0.151277	0.732687
H16	1.95779	−0.131804	0.920063
H17	1.18709	0.013819	0.6439
H18	1.23325	0.154664	0.759822
H19	0.71756	0.524873	0.649852
H20	0.576286	0.847026	0.61436
H21	1.08638	0.591036	0.805975
H22	0.763678	0.878693	0.6938
O1	0.951206	0.159388	0.751537
O2	0.977287	0.43255	0.420875

(60)

Crystal data

Triclinic, P1	α = 61.8°
a = 14.1 Å	β = 107.6°
b = 11.3 Å	γ = 84.2°
c = 10.8 Å	V = 1381.11 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.991333	0.798632	0.858372
C2	0.918415	0.81707	0.91499
C3	0.92764	0.711657	1.05865
C4	1.0097	0.586937	1.14879
C5	1.08236	0.570531	1.08974
C6	1.073	0.675597	0.945345
C7	1.01654	0.477089	1.30476
C8	0.891049	0.395084	1.42571
C9	0.786351	0.430837	1.39762
C10	0.753334	0.359798	1.51947
C11	0.828195	0.25285	1.66879
C12	0.933351	0.218586	1.69062
C13	0.964836	0.286247	1.57313
C14	0.64778	0.392077	1.49781
C15	0.618463	0.323038	1.61799
C16	0.692687	0.217959	1.76572
C17	0.795252	0.183699	1.78995
C18	0.710464	0.541007	1.23941
C19	0.680011	0.680629	1.19578
C20	0.610153	0.785018	1.04268
C21	0.573174	0.749894	0.935762
C22	0.602516	0.609599	0.973493
C23	0.671595	0.504227	1.12713
C24	0.565453	0.571771	0.863747
C25	0.595035	0.434762	0.903381
C26	0.663054	0.329963	1.05541
C27	0.700234	0.363482	1.16455
C28	0.715182	0.853811	1.26947
C29	0.710205	0.881871	1.39076
C30	0.766956	0.961407	1.4324
C31	0.748707	1.00118	1.52916
C32	0.671348	0.965297	1.58217
C33	0.612672	0.888793	1.5397
C34	0.632221	0.847986	1.44448
Cl1	1.18429	0.41806	1.18921
Cl2	0.865268	1.00694	1.37138
N1	0.920112	0.466589	1.30306
N2	0.715407	0.719831	1.30327
H1	0.657185	0.997684	1.6568
H2	0.795209	1.06038	1.56197
H3	0.551717	0.861469	1.57984
H4	0.586248	0.789253	1.40949
H5	0.990108	0.135916	1.8038
H6	1.04531	0.261005	1.58999
H7	0.668371	0.164182	1.85959
H8	0.537303	0.349009	1.5991
H9	0.853044	0.102526	1.90305
H10	0.590212	0.471804	1.38399
H11	0.588321	0.89315	1.01132
H12	0.520062	0.830923	0.819178
H13	0.752127	0.281997	1.28141
H14	0.686107	0.22159	1.08661
H15	0.512941	0.653643	0.747136
H16	0.566209	0.40676	0.818329
H17	0.742646	0.643331	1.41582
H18	0.860076	0.526243	1.19945
H19	0.87229	0.729449	1.10385
H20	0.854948	0.913327	0.848598
H21	1.12996	0.659479	0.902072
H22	0.985091	0.880041	0.74619
O1	1.09733	0.409554	1.41829
O2	0.710046	0.94726	1.14604

(61)

Crystal data

Triclinic, P1	α = 59.3°
a = 12.1 Å	β = 90.9°
b = 11.0 Å	γ = 88.1°
c = 12.2 Å	V = 1390.87 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.840824	0.246489	0.439772
C2	0.760527	0.153029	0.451871
C3	0.774216	0.010106	0.545454
C4	0.867622	−0.041533	0.628474
C5	0.947477	0.054196	0.614956
C6	0.934396	0.197234	0.520871
C7	0.877588	−0.196556	0.730518
C8	0.848155	−0.430262	0.744923
C9	0.782303	−0.486196	0.6876
C10	0.780037	−0.63634	0.743425
C11	0.84533	−0.727127	0.857157
C12	0.910598	−0.665123	0.911415
C13	0.913019	−0.520558	0.857406
C14	0.713946	−0.699566	0.690605
C15	0.71315	−0.844829	0.747249
C16	0.778098	−0.93445	0.859313
C17	0.842609	−0.876458	0.912881
C18	0.714686	−0.38381	0.570616
C19	0.623498	−0.310124	0.581367
C20	0.562951	−0.204024	0.471056
C21	0.59629	−0.170123	0.352518
C22	0.690309	−0.23887	0.336472
C23	0.750939	−0.346862	0.447164
C24	0.726242	−0.202472	0.214133
C25	0.818706	−0.268982	0.200817
C26	0.87924	−0.375059	0.310076
C27	0.846334	−0.413346	0.430134
C28	0.545652	−0.254387	0.738422
C29	0.547951	−0.311429	0.879305
C30	0.46266	−0.279342	0.938308
C31	0.471927	−0.322653	1.06697
C32	0.567474	−0.395957	1.13837
C33	0.653699	−0.426931	1.08145
C34	0.643422	−0.384881	0.953325
Cl1	1.06758	−0.001636	0.710792
Cl2	0.339441	−0.192208	0.856934
N1	0.850854	−0.282017	0.682727
N2	0.590854	−0.345929	0.703435
H1	0.574197	−0.427977	1.23841
H2	0.403765	−0.298151	1.11017
H3	0.729508	−0.48176	1.13545
H4	0.713158	−0.405076	0.909123
H5	0.960327	−0.734695	0.997726
H6	0.962544	−0.473023	0.899092
H7	0.77667	−1.04911	0.902882
H8	0.662067	−0.891393	0.705522
H9	0.892724	−0.944472	0.999291
H10	0.663944	−0.631066	0.604396
H11	0.491836	−0.150035	0.482914
H12	0.549731	−0.088597	0.268274
H13	0.893191	−0.495265	0.513624
H14	0.952564	−0.427028	0.299027
H15	0.679144	−0.120286	0.130749
H16	0.845638	−0.240149	0.106555
H17	0.622008	−0.440865	0.775102
H18	0.827898	−0.230828	0.589191
H19	0.708763	−0.060505	0.557263
H20	0.686648	0.190931	0.389923
H21	0.998013	0.268814	0.511844
H22	0.831047	0.35844	0.367094
O1	0.903177	−0.240994	0.841874
O2	0.510364	−0.13403	0.661237

(62)

Crystal data

Triclinic, P1	α = 81.2°
a = 13.7 Å	β = 79.0°
b = 11.0 Å	γ = 109.9°
c = 10.7 Å	V = 1439.66 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.006314	0.028181	0.289362
C2	0.103115	0.104888	0.311468
C3	0.104133	0.196301	0.387442
C4	0.009736	0.213038	0.445069
C5	−0.086458	0.135525	0.42031
C6	−0.088226	0.044141	0.343106
C7	0.029164	0.319009	0.522354
C8	−0.055902	0.389901	0.710587
C9	−0.154549	0.367037	0.796565
C10	−0.160233	0.452424	0.88361
C11	−0.064506	0.559046	0.882415
C12	0.033930	0.576696	0.794905
C13	0.039218	0.495218	0.711398
C14	−0.258452	0.43519	0.97253
C15	−0.261182	0.519324	1.05451
C16	−0.166291	0.62471	1.05293
C17	−0.070000	0.643743	0.968425
C18	−0.254513	0.253695	0.801598
C19	−0.336354	0.272639	0.752376
C20	−0.43331	0.164423	0.763835
C21	−0.448231	0.038905	0.824966
C22	−0.368004	0.014015	0.879035
C23	−0.270426	0.122523	0.868243
C24	−0.382935	−0.115075	0.944518
C25	−0.305193	−0.137086	0.998662
C26	−0.209168	−0.029903	0.989638
C27	−0.192072	0.096489	0.926072
C28	−0.405012	0.448148	0.712844
C29	−0.388568	0.575968	0.622284
C30	−0.363477	0.601142	0.484805
C31	−0.35751	0.71966	0.409659
C32	−0.376604	0.814423	0.47156
C33	−0.403261	0.790379	0.608397
C34	−0.410351	0.67141	0.682383
Cl1	−0.209421	0.150436	0.478944
Cl2	−0.341264	0.485352	0.400682
N1	−0.052989	0.303626	0.627091
N2	−0.325431	0.399648	0.6881
H1	−0.371395	0.906789	0.412352
H2	−0.338536	0.736167	0.303285
H3	−0.419228	0.863695	0.657103
H4	−0.43337	0.648968	0.789186
H5	0.107138	0.657257	0.794444
H6	0.114547	0.509979	0.643958
H7	−0.169745	0.690205	1.11854
H8	−0.337377	0.504291	1.12142
H9	0.003866	0.724338	0.966071
H10	−0.332325	0.355049	0.97479
H11	−0.495299	0.1836	0.723951
H12	−0.522541	−0.043598	0.832849
H13	−0.118261	0.178412	0.920587
H14	−0.148226	−0.047349	1.03365
H15	−0.457656	−0.196612	0.951519
H16	−0.317565	−0.23652	1.0489
H17	−0.253355	0.460492	0.62632
H18	−0.123992	0.227333	0.640667
H19	0.17869	0.259287	0.404097
H20	0.177631	0.093910	0.269112
H21	−0.164119	−0.013261	0.325295
H22	0.004004	−0.043592	0.229662
O1	0.117891	0.409418	0.491356
O2	−0.486359	0.392948	0.803812

(63)

Crystal data

Triclinic, P1	α = 92.4°
a = 10.9 Å	β = 65.9°
b = 12.9 Å	γ = 94.3°
c = 10.8 Å	V = 1388.35 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.723299	0.014699	0.108835
C2	0.738022	0.064920	0.218606
C3	0.827994	0.030102	0.265815
C4	0.905913	−0.054415	0.205439
C5	0.889774	−0.103292	0.094702
C6	0.798643	−0.069597	0.047369
C7	0.998647	−0.079840	0.270069
C8	1.22489	−0.12662	0.232764
C9	1.30695	−0.209235	0.181498
C10	1.41428	−0.220971	0.222353
C11	1.43615	−0.147345	0.314493
C12	1.3499	−0.064470	0.3637
C13	1.2471	−0.053916	0.324561
C14	1.49905	−0.305266	0.176426
C15	1.60059	−0.315116	0.21842
C16	1.62294	−0.241515	0.308293
C17	1.54203	−0.159504	0.355316
C18	1.27696	−0.287601	0.090747
C19	1.16442	−0.356648	0.146706
C20	1.12983	−0.43102	0.064322
C21	1.20852	−0.436236	−0.071343
C22	1.32493	−0.368744	−0.132587
C23	1.35987	−0.293211	−0.050331
C24	1.40665	−0.373772	−0.272791
C25	1.51814	−0.306734	−0.330439
C26	1.55213	−0.231339	−0.249535
C27	1.47515	−0.22457	−0.113124
C28	0.951464	−0.376187	0.353858
C29	0.903618	−0.362925	0.504537
C30	0.813857	−0.436229	0.594501
C31	0.769149	−0.421097	0.733502
C32	0.812215	−0.331802	0.784667
C33	0.900337	−0.257747	0.697041
C34	0.945872	−0.273694	0.558324
Cl1	0.977714	−0.21089	0.012758
Cl2	0.759084	−0.551094	0.537982
N1	1.12272	−0.112451	0.188605
N2	1.08748	−0.352336	0.286339
H1	0.776107	−0.320395	0.89329
H2	0.700938	−0.479832	0.800543
H3	0.932978	−0.187089	0.736032
H4	1.00933	−0.212944	0.490994
H5	1.36665	−0.008279	0.433686
H6	1.18105	0.009246	0.36339
H7	1.70381	−0.25017	0.340352
H8	1.6643	−0.380241	0.182137
H9	1.55773	−0.102615	0.42519
H10	1.48254	−0.36225	0.107346
H11	1.04009	−0.481917	0.110451
H12	1.18192	−0.493565	−0.134169
H13	1.50205	−0.166344	−0.051664
H14	1.64004	−0.178119	−0.295656
H15	1.37906	−0.431852	−0.334141
H16	1.58006	−0.311303	−0.438101
H17	1.13728	−0.325502	0.343054
H18	1.13676	−0.140402	0.095519
H19	0.839309	0.066409	0.352973
H20	0.679325	0.130726	0.267522
H21	0.7873	−0.110394	−0.037255
H22	0.65276	0.040543	0.070971
O1	0.963713	−0.065067	0.391666
O2	0.877454	−0.403786	0.298189

(64)

Crystal data

Monoclinic, P21/c	c = 14.4 Å
a = 11.0 Å	β = 116.6°
b = 19.5 Å	V = 2763.03 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.555824	0.930201	0.628848
C2	0.639417	0.967917	0.598502
C3	0.656285	1.03759	0.61951
C4	0.593327	1.07067	0.672777
C5	0.509166	1.0319	0.701978
C6	0.489847	0.962152	0.679778
C7	0.624556	1.14596	0.693313
C8	0.729158	1.22367	0.848264
C9	0.79121	1.22327	0.956656
C10	0.851738	1.28449	1.01229
C11	0.851211	1.34495	0.956234
C12	0.78941	1.34233	0.846232
C13	0.730147	1.28374	0.792888
C14	0.913821	1.28739	1.12259
C15	0.971827	1.34698	1.17412
C16	0.97108	1.40673	1.11852
C17	0.911909	1.40551	1.01178
C18	0.789667	1.15963	1.0135
C19	0.681523	1.14012	1.03241
C20	0.68699	1.07823	1.08631
C21	0.799064	1.03711	1.1202
C22	0.912158	1.05439	1.10298
C23	0.907442	1.11642	1.04905
C24	1.02829	1.01188	1.13744
C25	1.13665	1.02955	1.11948
C26	1.1324	1.09076	1.06594
C27	1.02105	1.13309	1.03164
C28	0.440725	1.16605	0.988565
C29	0.343337	1.22545	0.959887
C30	0.305428	1.25381	1.03229
C31	0.208261	1.30538	1.00379
C32	0.147027	1.32873	0.901565
C33	0.183131	1.30095	0.828321
C34	0.280837	1.24962	0.857688
Cl1	0.42197	1.06858	0.765093
Cl2	0.381793	1.22616	1.16079
N1	0.673075	1.16245	0.796348
N2	0.567259	1.1828	0.999781
H1	0.070883	1.36885	0.879495
H2	0.181381	1.3268	1.06173
H3	0.135306	1.319	0.748474
H4	0.309091	1.22734	0.800823
H5	0.789515	1.38823	0.803435
H6	0.683763	1.28165	0.708815
H7	1.01738	1.45344	1.16037
H8	1.01884	1.34817	1.25857
H9	0.910681	1.45116	0.968025
H10	0.915084	1.24159	1.16585
H11	0.60017	1.06429	1.0985
H12	0.801939	0.989978	1.16141
H13	1.01915	1.18005	0.990623
H14	1.21817	1.10464	1.0517
H15	1.02984	0.964855	1.17847
H16	1.22541	0.996656	1.14623
H17	0.581042	1.23188	0.984088
H18	0.680058	1.12318	0.844495
H19	0.718987	1.06827	0.594937
H20	0.690522	0.943246	0.558107
H21	0.422989	0.933614	0.702619
H22	0.540993	0.875715	0.612445
O1	0.616116	1.18504	0.624532
O2	0.405199	1.10892	1.00013

(65)

Crystal data

Monoclinic, C2/c	c = 14.7 Å
a = 20.0 Å	β = 108.0°
b = 20.7 Å	V = 5773.69 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.453969	0.922749	0.020136
C2	0.41843	0.937464	−0.075167
C3	0.377968	0.993214	−0.097070
C4	0.372497	1.03487	−0.024706
C5	0.408785	1.01935	0.070623
C6	0.448963	0.963424	0.093209
C7	0.333071	1.09734	−0.052606
C8	0.213546	1.13283	−0.153627
C9	0.159078	1.11139	−0.232325
C10	0.106125	1.15595	−0.28346
C11	0.110864	1.22194	−0.254555
C12	0.16778	1.24135	−0.17459
C13	0.21769	1.19837	−0.124757
C14	0.048607	1.13681	−0.363208
C15	−0.001167	1.18077	−0.411653
C16	0.003768	1.24605	−0.3831
C17	0.058710	1.26602	−0.306039
C18	0.154783	1.04245	−0.262609
C19	0.18385	1.02365	−0.333609
C20	0.180999	0.958273	−0.363184
C21	0.150195	0.913122	−0.320883
C22	0.120502	0.929663	−0.248047
C23	0.122768	0.995449	−0.218496
C24	0.088687	0.883118	−0.204093
C25	0.060094	0.900454	−0.133708
C26	0.062075	0.965499	−0.10455
C27	0.092505	1.01187	−0.145768
C28	0.244236	1.06658	−0.446587
C29	0.279027	1.12663	−0.468081
C30	0.322516	1.16981	−0.402502
C31	0.352018	1.22298	−0.433858
C32	0.338307	1.23408	−0.531339
C33	0.295871	1.19148	−0.597849
C34	0.267378	1.13839	−0.565917
Cl1	0.402874	1.06846	0.163769
Cl2	0.345121	1.15923	−0.278594
N1	0.26341	1.08784	−0.102609
N2	0.215828	1.0715	−0.373162
H1	0.361339	1.2758	−0.554965
H2	0.385956	1.25504	−0.38104
H3	0.285298	1.19945	−0.6742
H4	0.235259	1.10377	−0.616207
H5	0.171374	1.29157	−0.152367
H6	0.261553	1.2133	−0.064116
H7	−0.035982	1.28025	−0.422088
H8	−0.044851	1.16514	−0.472472
H9	0.063040	1.31613	−0.283179
H10	0.044323	1.08663	−0.385357
H11	0.203029	0.945487	−0.419479
H12	0.14829	0.863095	−0.343682
H13	0.093419	1.06188	−0.123487
H14	0.039149	0.97901	−0.049083
H15	0.087348	0.833211	−0.227286
H16	0.035852	0.864353	−0.100433
H17	0.219116	1.11502	−0.340838
H18	0.248014	1.04123	−0.113005
H19	0.350605	1.00542	−0.171409
H20	0.422349	0.905906	−0.13236
H21	0.476004	0.952194	0.167825
H22	0.485728	0.879341	0.038205
O1	0.361369	1.14978	−0.034188
O2	0.240065	1.01868	−0.496583

(66)

Crystal data

Monoclinic, P21/c	c = 8.8 Å
a = 19.9 Å	β = 77.6°
b = 16.0 Å	V = 2736.87 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.482546	0.197093	0.287997
C2	0.461664	0.276326	0.251278
C3	0.495231	0.346868	0.290021
C4	0.549648	0.339279	0.366057
C5	0.569979	0.259392	0.401662
C6	0.536764	0.188319	0.363349
C7	0.582687	0.417611	0.411717
C8	0.675851	0.518809	0.305474
C9	0.741345	0.52506	0.210963
C10	0.779271	0.60127	0.20772
C11	0.750545	0.669037	0.305878
C12	0.684278	0.659096	0.402191
C13	0.647487	0.586767	0.402274
C14	0.845202	0.612222	0.109527
C15	0.880778	0.685861	0.110192
C16	0.852511	0.752483	0.208542
C17	0.788591	0.744049	0.304147
C18	0.770767	0.455099	0.105382
C19	0.821921	0.403411	0.13881
C20	0.849833	0.338107	0.034537
C21	0.827751	0.326384	−0.100372
C22	0.776629	0.378087	−0.140677
C23	0.748037	0.443569	−0.036699
C24	0.753648	0.366812	−0.280426
C25	0.704379	0.418306	−0.317717
C26	0.676447	0.483775	−0.216164
C27	0.697644	0.496234	−0.079505
C28	0.906736	0.392425	0.303616
C29	0.922944	0.408007	0.460757
C30	0.902384	0.474434	0.563926
C31	0.926582	0.482278	0.700204
C32	0.972261	0.423669	0.735975
C33	0.994481	0.357741	0.634297
C34	0.970631	0.351191	0.498287
Cl1	0.638281	0.247497	0.494204
Cl2	0.846279	0.55211	0.52793
N1	0.637298	0.445645	0.301385
N2	0.842521	0.411598	0.280936
H1	0.990724	0.430098	0.842647
H2	0.909466	0.534839	0.776609
H3	1.03073	0.311987	0.660272
H4	0.988674	0.301754	0.415208
H5	0.6622	0.710587	0.477157
H6	0.597176	0.579454	0.477437
H7	0.881317	0.810255	0.208009
H8	0.931228	0.692873	0.034169
H9	0.766016	0.794978	0.380021
H10	0.867376	0.561473	0.033147
H11	0.88924	0.298453	0.063371
H12	0.849531	0.275991	−0.178442
H13	0.676379	0.547479	−0.003290
H14	0.638034	0.52505	−0.246675
H15	0.775986	0.316442	−0.357982
H16	0.687104	0.409135	−0.42526
H17	0.811168	0.445576	0.364052
H18	0.65364	0.407533	0.209244
H19	0.479209	0.408949	0.262096
H20	0.419378	0.283177	0.192341
H21	0.553643	0.126975	0.392482
H22	0.456641	0.141628	0.258111
O1	0.560242	0.451379	0.536067
O2	0.951358	0.360331	0.203326

(67)

Crystal data

Monoclinic, C2/c	c = 26.8 Å
a = 10.8 Å	β = 84.3°
b = 19.4 Å	V = 5587.45 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.345558	0.830164	0.600217
C2	0.269481	0.797446	0.568447
C3	0.240241	0.728529	0.575939
C4	0.287879	0.690347	0.613994
C5	0.364258	0.724347	0.645418
C6	0.392379	0.793877	0.638793
C7	0.245084	0.616835	0.618878
C8	0.312851	0.502947	0.647236
C9	0.407416	0.454169	0.641585
C10	0.389402	0.388894	0.665787
C11	0.274239	0.374482	0.6949
C12	0.180497	0.425897	0.699287
C13	0.198546	0.48853	0.676567
C14	0.483082	0.337349	0.661791
C15	0.463243	0.274985	0.685321
C16	0.349124	0.260844	0.714036
C17	0.256639	0.309775	0.718643
C18	0.52749	0.468576	0.610709
C19	0.541638	0.449217	0.560554
C20	0.65567	0.461612	0.530646
C21	0.752925	0.492742	0.551026
C22	0.743358	0.513118	0.601853
C23	0.628976	0.500677	0.632167
C24	0.843682	0.544931	0.623367
C25	0.832492	0.563605	0.672923
C26	0.719855	0.550877	0.703107
C27	0.620613	0.520253	0.683331
C28	0.44597	0.372938	0.501795
C29	0.324938	0.34752	0.483707
C30	0.201733	0.352164	0.506283
C31	0.101979	0.325364	0.483067
C32	0.12252	0.293302	0.436827
C33	0.243671	0.287563	0.41375
C34	0.342178	0.314184	0.437199
Cl1	0.42347	0.683209	0.695714
Cl2	0.160848	0.389701	0.564704
N1	0.334151	0.568798	0.626606
N2	0.439143	0.419437	0.540101
H1	0.043836	0.272788	0.41917
H2	0.008333	0.3299	0.501848
H3	0.26144	0.262402	0.377664
H4	0.437815	0.309977	0.420416
H5	0.092811	0.415163	0.72164
H6	0.125985	0.527247	0.679873
H7	0.33479	0.211336	0.732423
H8	0.536212	0.236178	0.681776
H9	0.168261	0.299578	0.740674
H10	0.571188	0.347847	0.639802
H11	0.664512	0.445268	0.491972
H12	0.839883	0.502204	0.527833
H13	0.534479	0.510209	0.706825
H14	0.711692	0.565322	0.742372
H15	0.930158	0.554173	0.599793
H16	0.910108	0.587943	0.68904
H17	0.354402	0.427906	0.558981
H18	0.424279	0.584182	0.62151
H19	0.178476	0.702216	0.552587
H20	0.23218	0.825674	0.538378
H21	0.450325	0.818976	0.664211
H22	0.368424	0.884274	0.595197
O1	0.135308	0.602999	0.61598
O2	0.545182	0.353325	0.480282

(68)

Crystal data

Monoclinic, P21/n	c = 14.1 Å
a = 10.8 Å	β = 73.9°
b = 19.4 Å	V = 2829.84 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.651401	0.025760	0.660029
C2	0.564723	0.080157	0.669969
C3	0.589097	0.132368	0.600049
C4	0.698496	0.131406	0.518258
C5	0.784607	0.076464	0.509818
C6	0.761662	0.024141	0.580403
C7	0.709912	0.192427	0.450179
C8	0.752496	0.225	0.272985
C9	0.808248	0.201884	0.176782
C10	0.821292	0.248055	0.095404
C11	0.777806	0.317393	0.11371
C12	0.722619	0.338434	0.212813
C13	0.709747	0.294178	0.29066
C14	0.877307	0.227376	−0.004155
C15	0.889089	0.272939	−0.080897
C16	0.84581	0.341475	−0.062519
C17	0.791355	0.363051	0.032979
C18	0.856321	0.129846	0.157753
C19	0.980506	0.112171	0.159926
C20	1.02574	0.043615	0.139908
C21	0.947439	−0.005308	0.116923
C22	0.821019	0.010261	0.112418
C23	0.774763	0.079004	0.132897
C24	0.740036	−0.040191	0.088285
C25	0.617738	−0.023813	0.084356
C26	0.571648	0.044098	0.104671
C27	0.647832	0.094236	0.128385
C28	1.17851	0.159122	0.195759
C29	1.24266	0.22688	0.203595
C30	1.19533	0.278732	0.273025
C31	1.26684	0.338117	0.275116
C32	1.38688	0.346348	0.207119
C33	1.43633	0.295041	0.137806
C34	1.36499	0.235798	0.137139
Cl1	0.926581	0.071804	0.413679
Cl2	1.04593	0.270965	0.360531
N1	0.737511	0.17805	0.351179
N2	1.05899	0.164098	0.180623
H1	1.442	0.392842	0.208921
H2	1.22774	0.37718	0.330415
H3	1.53049	0.301036	0.084961
H4	1.40333	0.194554	0.085239
H5	0.689761	0.391289	0.227067
H6	0.668474	0.310798	0.366205
H7	0.855735	0.376894	−0.123952
H8	0.932072	0.256031	−0.156559
H9	0.757702	0.415709	0.048217
H10	0.910559	0.174719	−0.018999
H11	1.12202	0.031405	0.143846
H12	0.982815	−0.057660	0.101619
H13	0.611582	0.146336	0.143772
H14	0.474835	0.056868	0.101472
H15	0.77679	−0.092294	0.072875
H16	0.556322	−0.062853	0.065728
H17	1.02153	0.212043	0.183298
H18	0.759925	0.128747	0.330188
H19	0.524343	0.176005	0.607519
H20	0.478751	0.082019	0.732328
H21	0.831258	−0.017256	0.572305
H22	0.634051	−0.015342	0.714466
O1	0.68788	0.249935	0.485935
O2	1.23558	0.105236	0.198345

(69)

Crystal data

Monoclinic, P21/n	c = 14.1 Å
a = 10.8 Å	β = 73.3°
b = 19.4 Å	V = 2830.4 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.152744	0.525867	0.155695
C2	0.064167	0.579551	0.166059
C3	0.087588	0.631712	0.096237
C4	0.198021	0.631439	0.014283
C5	0.285984	0.577184	0.005351
C6	0.263913	0.524909	0.075802
C7	0.208203	0.692348	−0.053564
C8	0.250654	0.724571	−0.230394
C9	0.305637	0.701022	−0.326478
C10	0.318447	0.746942	−0.407768
C11	0.275596	0.816445	−0.389491
C12	0.221324	0.837919	−0.290492
C13	0.20864	0.793908	−0.212697
C14	0.373613	0.725841	−0.507237
C15	0.385149	0.771152	−0.583926
C16	0.342478	0.839846	−0.565581
C17	0.288885	0.861832	−0.470173
C18	0.353348	0.628869	−0.345346
C19	0.477894	0.611084	−0.343731
C20	0.5228	0.542337	−0.362611
C21	0.443698	0.49323	−0.383832
C22	0.316838	0.508862	−0.387677
C23	0.270972	0.577822	−0.368358
C24	0.234962	0.458233	−0.409949
C25	0.112211	0.474654	−0.413177
C26	0.066515	0.542784	−0.393997
C27	0.143562	0.593094	−0.372093
C28	0.675198	0.657925	−0.307023
C29	0.740828	0.725633	−0.301458
C30	0.693517	0.777912	−0.232665
C31	0.766011	0.83714	−0.231699
C32	0.887083	0.844688	−0.300087
C33	0.936542	0.792892	−0.368698
C34	0.864191	0.733793	−0.368299
Cl1	0.429053	0.57332	−0.091209
Cl2	0.5428	0.770917	−0.144916
N1	0.235838	0.677864	−0.15223
N2	0.557526	0.663166	−0.325199
H1	0.943006	0.891046	−0.299153
H2	0.726882	0.876615	−0.176971
H3	1.03152	0.798365	−0.421818
H4	0.902545	0.692213	−0.419707
H5	0.189042	0.89091	−0.276286
H6	0.168015	0.810803	−0.137229
H7	0.352198	0.875062	−0.626968
H8	0.42745	0.753922	−0.659516
H9	0.255726	0.914617	−0.454973
H10	0.406363	0.673054	−0.522038
H11	0.619347	0.530081	−0.359022
H12	0.478724	0.440703	−0.398226
H13	0.107649	0.645367	−0.357555
H14	−0.030663	0.555574	−0.396628
H15	0.271384	0.405956	−0.424489
H16	0.050128	0.43547	−0.430379
H17	0.521671	0.711319	−0.325085
H18	0.258361	0.628523	−0.173083
H19	0.021313	0.674804	0.103995
H20	−0.022562	0.580873	0.228606
H21	0.334912	0.484055	0.067366
H22	0.136147	0.484804	0.210019
O1	0.185717	0.749865	−0.017883
O2	0.729453	0.60385	−0.300006

(70)

Crystal data

Triclinic, P1	α = 111.5°
a = 11.0 Å	β = 121.7°
b = 11.6 Å	γ = 112.9°
c = 20.8 Å	V = 1422.27 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.225771	0.781308	0.938419
C2	0.21283	0.700617	0.863229
C3	0.213168	0.757284	0.815087
C4	0.224444	0.893265	0.839158
C5	0.240656	0.974364	0.916344
C6	0.241576	0.919103	0.965672
C7	0.227639	0.941686	0.781672
C8	0.117159	1.04809	0.703803
C9	0.019813	1.10208	0.688035
C10	0.027002	1.18204	0.649888
C11	0.135803	1.20784	0.629542
C12	0.233685	1.1523	0.647706
C13	0.225616	1.07464	0.683477
C14	−0.071607	1.2375	0.631234
C15	−0.062374	1.31394	0.594555
C16	0.045525	1.33927	0.574552
C17	0.142508	1.28708	0.591828
C18	−0.094696	1.07625	0.708933
C19	−0.306031	0.911504	0.626722
C20	−0.417443	0.885294	0.645067
C21	−0.317266	1.02467	0.744119
C22	−0.103644	1.19578	0.829797
C23	0.009356	1.22222	0.811901
C24	0.000357	1.34007	0.932359
C25	0.207967	1.5046	1.01451
C26	0.319971	1.53116	0.996943
C27	0.223497	1.3939	0.898279
C28	−0.594255	0.593359	0.439267
C29	−0.651837	0.494075	0.340898
C30	−0.676573	0.53956	0.284595
C31	−0.730027	0.440921	0.194186
C32	−0.757293	0.296128	0.159714
C33	−0.733902	0.248333	0.214456
C34	−0.6828	0.346352	0.303739
Cl1	0.271037	1.15383	0.959257
Cl2	−0.648441	0.717416	0.322875
N1	0.11091	0.971444	0.742303
N2	−0.404197	0.773926	0.525746
H1	−0.797982	0.220208	0.089500
H2	−0.750221	0.478368	0.151548
H3	−0.755901	0.134848	0.187523
H4	−0.666968	0.309378	0.346435
H5	0.31706	1.17168	0.632462
H6	0.300787	1.03254	0.697023
H7	0.051454	1.39995	0.5456
H8	−0.138891	1.35545	0.580842
H9	0.226208	1.30571	0.576785
H10	−0.15474	1.21885	0.646498
H11	−0.57998	0.753983	0.580155
H12	−0.402967	1.00438	0.757975
H13	0.310664	1.41525	0.885393
H14	0.484154	1.66154	1.06212
H15	−0.087688	1.3178	0.944826
H16	0.286376	1.61439	1.09294
H17	−0.320465	0.816484	0.516503
H18	0.031465	0.959336	0.755122
H19	0.206898	0.698639	0.757693
H20	0.202721	0.594153	0.842298
H21	0.25619	0.986059	1.02577
H22	0.225869	0.738729	0.977001
O1	0.331744	0.95056	0.772665
O2	−0.70502	0.514276	0.440195

(71)

Crystal data

Triclinic, P1	α = 69.7°
a = 15.0 Å	β = 88.4°
b = 10.8 Å	γ = 92.7°
c = 9.3 Å	V = 1408.72 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.943569	0.373287	0.777177
C2	1.01737	0.381595	0.680033
C3	1.04506	0.267392	0.659541
C4	0.999401	0.143897	0.732585
C5	0.924941	0.137817	0.829491
C6	0.897646	0.251553	0.85228
C7	1.02877	0.024792	0.699023
C8	1.17306	−0.068214	0.656424
C9	1.26497	−0.056877	0.670882
C10	1.32108	−0.142179	0.626338
C11	1.28223	−0.239777	0.571407
C12	1.1885	−0.248263	0.560928
C13	1.13489	−0.165521	0.601617
C14	1.41539	−0.13282	0.633407
C15	1.46763	−0.216238	0.590018
C16	1.42884	−0.313361	0.537046
C17	1.33792	−0.324393	0.527938
C18	1.30563	0.048476	0.722527
C19	1.31243	0.179802	0.624153
C20	1.35166	0.280932	0.671931
C21	1.38329	0.250228	0.815591
C22	1.37841	0.118077	0.920085
C23	1.33939	0.016169	0.872745
C24	1.41091	0.084980	1.06921
C25	1.4049	−0.043886	1.16887
C26	1.36566	−0.144922	1.12287
C27	1.33365	−0.115835	0.978725
C28	1.25776	0.333491	0.38576
C29	1.24842	0.358747	0.217622
C30	1.30923	0.445658	0.108296
C31	1.29523	0.481738	−0.047543
C32	1.21865	0.432653	−0.095493
C33	1.15653	0.347856	0.011689
C34	1.17134	0.312069	0.167253
Cl1	0.865925	−0.011117	0.930191
Cl2	1.4056	0.507541	0.165738
N1	1.12001	0.017670	0.698954
N2	1.28627	0.212698	0.471773
H1	1.2077	0.461404	−0.217242
H2	1.34411	0.548135	−0.12991
H3	1.09641	0.310205	−0.025361
H4	1.12254	0.247072	0.25159
H5	1.15867	−0.32268	0.51947
H6	1.06315	−0.173113	0.595044
H7	1.471	−0.378717	0.503394
H8	1.53962	−0.207295	0.596546
H9	1.30707	−0.398364	0.486796
H10	1.44611	−0.058698	0.674105
H11	1.35585	0.382316	0.593181
H12	1.41344	0.328315	0.850675
H13	1.30332	−0.194054	0.944354
H14	1.36056	−0.246645	1.20228
H15	1.44065	0.163909	1.10334
H16	1.43001	−0.068283	1.28308
H17	1.28859	0.141957	0.423559
H18	1.15464	0.081292	0.738208
H19	1.10258	0.275494	0.582897
H20	1.05401	0.475734	0.620581
H21	0.840456	0.243491	0.92943
H22	0.921291	0.461442	0.795198
O1	0.976648	−0.054366	0.673615
O2	1.23993	0.419304	0.437975

(72)

Crystal data

Monoclinic, P21/a	c = 13.7 Å
a = 20.3 Å	β = 79.6°
b = 10.4 Å	V = 2852.64 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.580507	0.668311	0.916681
C2	0.52327	0.726782	0.968881
C3	0.498689	0.689749	1.066
C4	0.529852	0.59373	1.11284
C5	0.586981	0.534756	1.05835
C6	0.612065	0.571968	0.961159
C7	0.503487	0.561287	1.21946
C8	0.399256	0.571152	1.34321
C9	0.341539	0.645244	1.36263
C10	0.30595	0.656634	1.46227
C11	0.330821	0.593357	1.54056
C12	0.389998	0.51923	1.51684
C13	0.423508	0.507596	1.42125
C14	0.246841	0.731454	1.48664
C15	0.214411	0.74295	1.58339
C16	0.239034	0.680039	1.66065
C17	0.295998	0.606705	1.63933
C18	0.317605	0.715082	1.2807
C19	0.336594	0.84148	1.25833
C20	0.313124	0.907424	1.18057
C21	0.270666	0.847273	1.12826
C22	0.249111	0.719568	1.14909
C23	0.272741	0.652641	1.22685
C24	0.205124	0.65711	1.09529
C25	0.184872	0.533164	1.11705
C26	0.208012	0.466718	1.19402
C27	0.250764	0.524633	1.24757
C28	0.40785	1.02018	1.30184
C29	0.432101	1.06998	1.39186
C30	0.489275	1.14738	1.38518
C31	0.506942	1.20065	1.46996
C32	0.46727	1.1796	1.56243
C33	0.409957	1.10449	1.57062
C34	0.392872	1.05072	1.48589
Cl1	0.627516	0.4101	1.10694
Cl2	0.542527	1.17495	1.27319
N1	0.434588	0.559981	1.24563
N2	0.378942	0.900597	1.31464
H1	0.481433	1.22225	1.62792
H2	0.552023	1.25834	1.4626
H3	0.378447	1.08818	1.6424
H4	0.347343	0.994135	1.49217
H5	0.408855	0.470691	1.57638
H6	0.46906	0.452025	1.40362
H7	0.212761	0.689655	1.73671
H8	0.169168	0.80042	1.60054
H9	0.31542	0.557712	1.69819
H10	0.227323	0.779132	1.42741
H11	0.330013	1.00454	1.16343
H12	0.252897	0.898551	1.06898
H13	0.268078	0.472926	1.30691
H14	0.191745	0.368768	1.21116
H15	0.187622	0.709476	1.03629
H16	0.151091	0.486066	1.07539
H17	0.387019	0.849881	1.37429
H18	0.408799	0.581593	1.19126
H19	0.455327	0.739146	1.10744
H20	0.498371	0.80242	0.935044
H21	0.656224	0.524283	0.920886
H22	0.600681	0.696776	0.840937
O1	0.540735	0.544818	1.27866
O2	0.410998	1.08384	1.22661

(73)

Crystal data

Triclinic, P1	α = 83.9°
a = 10.6 Å	β = 58.2°
b = 14.8 Å	γ = 89.2°
c = 10.6 Å	V = 1410.25 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.131771	0.10183	0.095940
C2	0.089271	0.125814	−0.006403
C3	0.148841	0.082884	−0.134798
C4	0.249637	0.014420	−0.163783
C5	0.291351	−0.008354	−0.059706
C6	0.233571	0.035365	0.068696
C7	0.300266	−0.025483	−0.30729
C8	0.352945	−0.170431	−0.420557
C9	0.337236	−0.264655	−0.386162
C10	0.372908	−0.321106	−0.500874
C11	0.423228	−0.280514	−0.649087
C12	0.438088	−0.184655	−0.678361
C13	0.404628	−0.130503	−0.568717
C14	0.360248	−0.417417	−0.472599
C15	0.39455	−0.470058	−0.584807
C16	0.443664	−0.429634	−0.731147
C17	0.457705	−0.33671	−0.762211
C18	0.291511	−0.307413	−0.233163
C19	0.397023	−0.316886	−0.19354
C20	0.356643	−0.358126	−0.048887
C21	0.213466	−0.38826	0.053043
C22	0.102168	−0.380016	0.018309
C23	0.142062	−0.339231	−0.126804
C24	−0.046425	−0.410956	0.122798
C25	−0.152211	−0.402079	0.086060
C26	−0.11312	−0.361518	−0.057448
C27	0.030194	−0.330853	−0.161306
C28	0.649038	−0.264754	−0.269022
C29	0.799433	−0.236047	−0.404538
C30	0.91192	−0.296782	−0.468533
C31	1.05404	−0.267111	−0.584417
C32	1.08513	−0.175078	−0.636435
C33	0.975	−0.113209	−0.572766
C34	0.833475	−0.143698	−0.456924
Cl1	0.419882	−0.089892	−0.084945
Cl2	0.874572	−0.412136	−0.404357
N1	0.315312	−0.117339	−0.304621
N2	0.545487	−0.289749	−0.29956
H1	1.19613	−0.151896	−0.726767
H2	1.13888	−0.316084	−0.632402
H3	0.9993	−0.041280	−0.612652
H4	0.747282	−0.095746	−0.405408
H5	0.477339	−0.153396	−0.791315
H6	0.414692	−0.057295	−0.591801
H7	0.470384	−0.472177	−0.818664
H8	0.38384	−0.543618	−0.560704
H9	0.495776	−0.304656	−0.874487
H10	0.32245	−0.449199	−0.36044
H11	0.440589	−0.364263	−0.020822
H12	0.183965	−0.41969	0.163273
H13	0.059685	−0.299714	−0.271548
H14	−0.197192	−0.35451	−0.085983
H15	−0.075118	−0.44196	0.233008
H16	−0.265888	−0.426098	0.167022
H17	0.573584	−0.278105	−0.40734
H18	0.28999	−0.152912	−0.206458
H19	0.119612	0.10144	−0.217615
H20	0.010414	0.17806	0.013546
H21	0.269551	0.016732	0.146114
H22	0.086661	0.135061	0.196793
O1	0.317957	0.024503	−0.415509
O2	0.626447	−0.263001	−0.14399

(74)

Crystal data

Triclinic, P1	α = 54.8°
a = 10.2 Å	β = 116.6°
b = 17.6 Å	γ = 104.7°
c = 10.6 Å	V = 1394.6 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.035102	0.779852	0.064468
C2	−0.100134	0.818608	−0.062137
C3	−0.224428	0.792856	−0.024255
C4	−0.217201	0.728809	0.139258
C5	−0.079776	0.690649	0.264964
C6	0.045154	0.715834	0.227587
C7	−0.354211	0.703806	0.175373
C8	−0.61639	0.668397	0.051220
C9	−0.728213	0.690481	−0.102318
C10	−0.874601	0.662369	−0.112164
C11	−0.904253	0.61242	0.036055
C12	−0.786742	0.591944	0.189071
C13	−0.645858	0.618405	0.198495
C14	−0.992544	0.682646	−0.264985
C15	−1.13261	0.654818	−0.270366
C16	−1.16194	0.60545	−0.123805
C17	−1.0499	0.58482	0.025976
C18	−0.689137	0.743953	−0.252187
C19	−0.681141	0.840544	−0.337991
C20	−0.633485	0.89094	−0.472969
C21	−0.59209	0.844299	−0.517264
C22	−0.595444	0.746218	−0.43211
C23	−0.644045	0.695228	−0.296853
C24	−0.551482	0.697694	−0.476494
C25	−0.554665	0.60244	−0.391019
C26	−0.602439	0.551797	−0.257104
C27	−0.646091	0.59676	−0.211054
C28	−0.739601	0.978085	−0.360446
C29	−0.786427	1.002	−0.271378
C30	−0.72701	0.966311	−0.100027
C31	−0.781193	0.994667	−0.033850
C32	−0.896233	1.0582	−0.137623
C33	−0.956405	1.09469	−0.308341
C34	−0.900833	1.06697	−0.37355
Cl1	−0.058631	0.607813	0.470617
Cl2	−0.580333	0.888179	0.038904
N1	−0.472721	0.69256	0.057125
N2	−0.721771	0.885165	−0.286481
H1	−0.938006	1.07946	−0.084576
H2	−0.731842	0.966683	0.099029
H3	−1.04583	1.14473	−0.390255
H4	−0.943944	1.09561	−0.506524
H5	−0.809859	0.553773	0.301604
H6	−0.55651	0.603433	0.315174
H7	−1.27322	0.58387	−0.129999
H8	−1.22172	0.670842	−0.388414
H9	−1.07133	0.546812	0.139548
H10	−0.97014	0.720464	−0.377798
H11	−0.631871	0.965961	−0.539167
H12	−0.555516	0.883338	−0.620547
H13	−0.683415	0.557302	−0.108494
H14	−0.604945	0.476443	−0.189953
H15	−0.514928	0.737515	−0.579851
H16	−0.520619	0.565865	−0.425969
H17	−0.74255	0.841392	−0.181255
H18	−0.455941	0.702799	−0.038381
H19	−0.329158	0.825147	−0.123197
H20	−0.109095	0.869046	−0.189809
H21	0.149652	0.684435	0.327446
H22	0.133357	0.799179	0.036957
O1	−0.35829	0.695134	0.295856
O2	−0.728735	1.03883	−0.493472

(75)

Crystal data

Monoclinic, P21/c	c = 13.9 Å
a = 12.0 Å	β = 116.5°
b = 18.0 Å	V = 2698.51 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.975905	0.380993	0.930843
C2	0.969814	0.419439	0.842078
C3	1.06082	0.471405	0.855026
C4	1.15863	0.486844	0.955821
C5	1.16298	0.447394	1.04413
C6	1.07265	0.394755	1.03169
C7	1.25289	0.545337	0.966739
C8	1.3735	0.593669	0.877944
C9	1.33835	0.632944	0.783363
C10	1.42684	0.679294	0.769878
C11	1.54963	0.684978	0.855221
C12	1.58002	0.645453	0.951648
C13	1.49448	0.600913	0.963004
C14	1.39711	0.721411	0.675493
C15	1.48457	0.765463	0.665376
C16	1.60638	0.770022	0.749177
C17	1.63768	0.730719	0.84212
C18	1.20674	0.631376	0.699525
C19	1.17011	0.594617	0.603233
C20	1.04714	0.599861	0.520704
C21	0.961028	0.641821	0.535241
C22	0.992738	0.679215	0.633518
C23	1.11677	0.673997	0.717288
C24	0.903756	0.721721	0.650103
C25	0.935185	0.757651	0.745604
C26	1.0574	0.75246	0.828495
C27	1.14612	0.712009	0.814795
C28	1.30248	0.484068	0.636155
C29	1.38882	0.444349	0.601833
C30	1.36625	0.430271	0.495859
C31	1.4516	0.39158	0.472717
C32	1.56184	0.366587	0.555671
C33	1.58585	0.379252	0.661632
C34	1.49942	0.417061	0.683623
Cl1	1.28298	0.4594	1.17219
Cl2	1.22836	0.457252	0.386203
N1	1.28729	0.544037	0.885763
N2	1.25505	0.549137	0.584848
H1	1.62823	0.336729	0.537077
H2	1.43042	0.381023	0.38973
H3	1.67128	0.359409	0.726981
H4	1.51541	0.426473	0.765708
H5	1.6731	0.650789	1.01688
H6	1.51711	0.570629	1.03667
H7	1.67473	0.804967	0.740164
H8	1.45966	0.797344	0.59244
H9	1.7309	0.734298	0.907657
H10	1.30324	0.718988	0.611076
H11	1.02272	0.569355	0.446755
H12	0.866576	0.646112	0.471916
H13	1.23922	0.708006	0.879896
H14	1.08175	0.780439	0.904288
H15	0.809849	0.725165	0.585616
H16	0.866192	0.789919	0.757703
H17	1.2726	0.562473	0.522609
H18	1.25262	0.505807	0.825814
H19	1.05497	0.502227	0.785891
H20	0.894553	0.409177	0.762993
H21	1.07941	0.364731	1.10157
H22	0.905653	0.340049	0.922075
O1	1.29244	0.590737	1.03935
O2	1.28054	0.458343	0.707239

(76)

Crystal data

Monoclinic, P21/c	c = 18.9 Å
a = 10.4 Å	β = 99.8°
b = 14.9 Å	V = 2894.56 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.388286	0.248457	0.729186
C2	0.369016	0.270729	0.656866
C3	0.390941	0.358188	0.636661
C4	0.433778	0.4244	0.687566
C5	0.453063	0.400586	0.760118
C6	0.429705	0.31335	0.780768
C7	0.463881	0.51632	0.662591
C8	0.37559	0.635759	0.579482
C9	0.26916	0.69297	0.570018
C10	0.280538	0.778459	0.536685
C11	0.399251	0.802177	0.513023
C12	0.504505	0.740726	0.523841
C13	0.493609	0.65989	0.556239
C14	0.177239	0.841889	0.526955
C15	0.190476	0.923231	0.49487
C16	0.307395	0.945819	0.470749
C17	0.409632	0.886333	0.479949
C18	0.144297	0.670071	0.59439
C19	0.034296	0.647301	0.544474
C20	−0.086937	0.630208	0.566765
C21	−0.096725	0.63575	0.637783
C22	0.011532	0.658829	0.690447
C23	0.133459	0.676963	0.668367
C24	0.001805	0.664768	0.763959
C25	0.108141	0.687478	0.814128
C26	0.228957	0.705426	0.792476
C27	0.241442	0.700556	0.721554
C28	−0.028604	0.593144	0.41952
C29	0.016453	0.587259	0.347874
C30	0.144631	0.582949	0.334056
C31	0.169822	0.573912	0.264448
C32	0.067416	0.568722	0.207124
C33	−0.060719	0.571142	0.219469
C34	−0.084542	0.579391	0.288944
Cl1	0.501489	0.478933	0.827017
Cl2	0.281319	0.584847	0.401692
N1	0.367843	0.550646	0.610446
N2	0.046345	0.643014	0.471648
H1	0.088216	0.561982	0.153108
H2	0.270311	0.570395	0.256032
H3	−0.141739	0.566129	0.175221
H4	−0.183459	0.579548	0.30019
H5	0.594963	0.758637	0.505848
H6	0.574614	0.613329	0.565159
H7	0.316436	1.01026	0.445358
H8	0.110138	0.970727	0.488266
H9	0.500729	0.903031	0.462122
H10	0.087129	0.82571	0.545829
H11	−0.169787	0.611813	0.526843
H12	−0.189923	0.622378	0.654415
H13	0.334896	0.714486	0.705603
H14	0.313047	0.723144	0.8323
H15	−0.091870	0.650834	0.779852
H16	0.099759	0.691644	0.870401
H17	0.132398	0.66586	0.460673
H18	0.277726	0.523677	0.606639
H19	0.377179	0.376041	0.580267
H20	0.336993	0.220369	0.616321
H21	0.444036	0.29706	0.837367
H22	0.371081	0.180486	0.745876
O1	0.56568	0.554975	0.684771
O2	−0.130822	0.556693	0.426734

(77)

Crystal data

Monoclinic, P21/a	c = 10.0 Å
a = 15.3 Å	β = 73.3°
b = 18.9 Å	V = 2768.95 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.407932	0.933949	0.674622
C2	0.385938	0.975851	0.574889
C3	0.37386	1.04818	0.597369
C4	0.384376	1.08025	0.717685
C5	0.406029	1.03695	0.817347
C6	0.417473	0.964345	0.795847
C7	0.374797	1.15884	0.734276
C8	0.283253	1.25995	0.694676
C9	0.345305	1.31089	0.625287
C10	0.316916	1.38369	0.637311
C11	0.226165	1.40235	0.716652
C12	0.165014	1.34805	0.782266
C13	0.193066	1.27909	0.772014
C14	0.376634	1.43891	0.570681
C15	0.348363	1.50825	0.583504
C16	0.258839	1.52639	0.662835
C17	0.199011	1.47429	0.727667
C18	0.438859	1.29393	0.533181
C19	0.515019	1.30715	0.579672
C20	0.604757	1.29941	0.489056
C21	0.617136	1.27791	0.354512
C22	0.541942	1.26302	0.302998
C23	0.45121	1.27173	0.393278
C24	0.554406	1.24063	0.164033
C25	0.480803	1.22757	0.114879
C26	0.391062	1.23681	0.203478
C27	0.37659	1.25832	0.338907
C28	0.552047	1.37125	0.773253
C29	0.503752	1.39226	0.921221
C30	0.548658	1.40541	1.02247
C31	0.500287	1.42699	1.15614
C32	0.406116	1.43664	1.19093
C33	0.360035	1.42446	1.09204
C34	0.408651	1.40242	0.959274
Cl1	0.415838	1.07047	0.973281
Cl2	0.665703	1.3928	0.989277
N1	0.305223	1.18711	0.689271
N2	0.499103	1.32796	0.718437
H1	0.36918	1.45379	1.29533
H2	0.537318	1.43587	1.23212
H3	0.286594	1.43242	1.11753
H4	0.372688	1.39518	0.881357
H5	0.095725	1.36191	0.842149
H6	0.146617	1.23766	0.825235
H7	0.237506	1.58144	0.67215
H8	0.395557	1.54953	0.532037
H9	0.129675	1.48739	0.788705
H10	0.445593	1.42566	0.509188
H11	0.662051	1.3115	0.528427
H12	0.686036	1.27174	0.28508
H13	0.307376	1.26577	0.406062
H14	0.332955	1.22705	0.163894
H15	0.623865	1.23413	0.096645
H16	0.491299	1.21049	0.008047
H17	0.444846	1.30353	0.784933
H18	0.25343	1.15365	0.690202
H19	0.359202	1.08167	0.518355
H20	0.378823	0.952558	0.479669
H21	0.433715	0.932124	0.875019
H22	0.417675	0.877315	0.658702
O1	0.426063	1.19456	0.779728
O2	0.628079	1.39234	0.709698

(78)

Crystal data

Monoclinic, P21/c	c = 18.8 Å
a = 10.9 Å	β = 77.0°
b = 14.6 Å	V = 2894.63 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.286945	0.456994	0.165816
C2	0.215046	0.528747	0.202656
C3	0.183602	0.528732	0.278244
C4	0.219532	0.457665	0.319675
C5	0.29397	0.38707	0.281133
C6	0.327119	0.386765	0.205093
C7	0.177132	0.470418	0.40115
C8	0.136577	0.383182	0.51799
C9	0.097188	0.298737	0.549885
C10	0.080270	0.288157	0.627184
C11	0.105489	0.363437	0.670349
C12	0.148851	0.446942	0.634874
C13	0.164759	0.457093	0.561086
C14	0.038282	0.2043	0.663119
C15	0.021037	0.196235	0.737544
C16	0.045409	0.271085	0.780062
C17	0.087111	0.352873	0.746839
C18	0.072813	0.218251	0.505931
C19	−0.048690	0.196712	0.498866
C20	−0.069552	0.11833	0.457987
C21	0.029115	0.062267	0.427018
C22	0.153629	0.079568	0.434654
C23	0.175441	0.158346	0.475191
C24	0.255816	0.020923	0.403959
C25	0.375401	0.038352	0.413359
C26	0.397151	0.115543	0.454315
C27	0.300029	0.17406	0.484378
C28	−0.276567	0.235932	0.542042
C29	−0.358997	0.30097	0.594298
C30	−0.445171	0.359463	0.571957
C31	−0.527441	0.413612	0.622327
C32	−0.524972	0.408787	0.695882
C33	−0.439958	0.350817	0.719073
C34	−0.357284	0.29751	0.668302
Cl1	0.354876	0.297271	0.324197
Cl2	−0.449301	0.367818	0.480419
N1	0.155629	0.391861	0.442066
N2	−0.149642	0.253613	0.531523
H1	−0.589784	0.450915	0.735
H2	−0.59266	0.459122	0.603587
H3	−0.437807	0.347094	0.776426
H4	−0.290042	0.25231	0.685778
H5	0.169902	0.504134	0.667368
H6	0.195702	0.521657	0.534566
H7	0.031637	0.263646	0.838789
H8	−0.011033	0.131367	0.763865
H9	0.106799	0.411034	0.778822
H10	0.020384	0.146059	0.630837
H11	−0.164704	0.104272	0.452416
H12	0.011722	0.002686	0.395828
H13	0.317772	0.233098	0.515892
H14	0.491621	0.128729	0.46227
H15	0.237421	−0.038556	0.37295
H16	0.453149	−0.007139	0.389744
H17	−0.125958	0.310502	0.556348
H18	0.161338	0.331594	0.414761
H19	0.129303	0.584545	0.308363
H20	0.184108	0.584645	0.172678
H21	0.385298	0.331193	0.177405
H22	0.312937	0.455742	0.106584
O1	0.159769	0.547762	0.426635
O2	−0.323127	0.173319	0.514095

(79)

Crystal data

Monoclinic, I2/a	c = 21.3 Å
a = 26.1 Å	β = 68.1°
b = 10.8 Å	V = 5551.27 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.453593	0.446676	0.588693
C2	0.419245	0.531016	0.573925
C3	0.381325	0.598962	0.625907
C4	0.375411	0.582629	0.693538
C5	0.411625	0.500308	0.706867
C6	0.450287	0.432433	0.654974
C7	0.332328	0.661841	0.744819
C8	0.257941	0.645112	0.859043
C9	0.213752	0.570405	0.897111
C10	0.173478	0.617793	0.958296
C11	0.179103	0.741157	0.979169
C12	0.225253	0.812778	0.93909
C13	0.264062	0.766588	0.880866
C14	0.127649	0.546109	0.999494
C15	0.089295	0.594804	1.05781
C16	0.094758	0.717103	1.07814
C17	0.138868	0.788414	1.03951
C18	0.20988	0.440812	0.874934
C19	0.171928	0.409254	0.846305
C20	0.168333	0.28653	0.82454
C21	0.203235	0.196599	0.830292
C22	0.243116	0.223661	0.858797
C23	0.246541	0.346935	0.881469
C24	0.278815	0.131099	0.866461
C25	0.315833	0.157555	0.896581
C26	0.318409	0.278383	0.920547
C27	0.284758	0.370709	0.913154
C28	0.079258	0.48439	0.866188
C29	0.045897	0.595325	0.861488
C30	0.042372	0.637268	0.801119
C31	0.007170	0.734115	0.800783
C32	−0.025236	0.789782	0.861535
C33	−0.022898	0.748117	0.922367
C34	0.011932	0.650657	0.92215
Cl1	0.412662	0.483463	0.787828
Cl2	0.081657	0.568373	0.724053
N1	0.298607	0.597009	0.800166
N2	0.135466	0.498403	0.83773
H1	−0.052575	0.86548	0.861165
H2	0.005275	0.764457	0.753086
H3	−0.048439	0.790945	0.969925
H4	0.013810	0.616258	0.969212
H5	0.229803	0.906122	0.955578
H6	0.298867	0.822216	0.849954
H7	0.064195	0.754228	1.1244
H8	0.054588	0.538217	1.08872
H9	0.143693	0.882545	1.05476
H10	0.123004	0.451902	0.984399
H11	0.137527	0.266292	0.803115
H12	0.200587	0.102756	0.813139
H13	0.286743	0.463148	0.932332
H14	0.34716	0.298682	0.945232
H15	0.275939	0.037965	0.8485
H16	0.342813	0.085580	0.902479
H17	0.150092	0.585342	0.824937
H18	0.303058	0.503827	0.798783
H19	0.354726	0.666695	0.615474
H20	0.422254	0.54436	0.522098
H21	0.477836	0.369838	0.667082
H22	0.483629	0.392942	0.548588
O1	0.327074	0.771405	0.734538
O2	0.056672	0.39039	0.895099

(80)

Crystal data

Orthorhombic, P212121	c = 23.7 Å
a = 11.6 Å	V = 2772.91 Å^3
b = 10.1 Å

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.417008	0.271448	0.318542
C2	0.308761	0.3214	0.304497
C3	0.289501	0.369254	0.250378
C4	0.37645	0.368291	0.20921
C5	0.484857	0.317221	0.224282
C6	0.504713	0.269045	0.278476
C7	0.353065	0.421956	0.15115
C8	0.200785	0.405266	0.076691
C9	0.085739	0.370742	0.067416
C10	0.036950	0.388455	0.012407
C11	0.107013	0.43891	−0.032266
C12	0.223626	0.471122	−0.020620
C13	0.270125	0.45512	0.032025
C14	−0.080136	0.357123	0.000304
C15	−0.124457	0.373998	−0.053030
C16	−0.054667	0.423242	−0.097143
C17	0.058682	0.45526	−0.086718
C18	0.013351	0.313972	0.113556
C19	−0.010325	0.178832	0.114859
C20	−0.080528	0.124416	0.158176
C21	−0.12446	0.204742	0.199416
C22	−0.103128	0.342413	0.200006
C23	−0.033972	0.398022	0.156123
C24	−0.148657	0.425731	0.24256
C25	−0.126895	0.559078	0.242223
C26	−0.058729	0.614463	0.198821
C27	−0.013569	0.536342	0.156825
C28	0.048378	−0.035440	0.071412
C29	0.13575	−0.080849	0.028587
C30	0.224679	−0.168226	0.043465
C31	0.306287	−0.207827	0.003698
C32	0.300301	−0.160782	−0.051341
C33	0.213383	−0.072936	−0.066746
C34	0.132783	−0.032908	−0.026795
Cl1	0.597613	0.305718	0.176236
Cl2	0.239953	−0.22743	0.111778
N1	0.247451	0.383039	0.130299
N2	0.036250	0.099997	0.072029
H1	0.36421	−0.192687	−0.082019
H2	0.374528	−0.275004	0.016443
H3	0.208232	−0.035496	−0.109599
H4	0.064115	0.034848	−0.038868
H5	0.277355	0.509063	−0.054599
H6	0.35904	0.480822	0.040899
H7	−0.090948	0.436113	−0.139061
H8	−0.21437	0.349714	−0.061262
H9	0.113368	0.493924	−0.120188
H10	−0.134924	0.320304	0.034013
H11	−0.097137	0.019254	0.157824
H12	−0.177662	0.162199	0.232592
H13	0.038071	0.580016	0.123422
H14	−0.042131	0.720088	0.198514
H15	−0.201377	0.381774	0.275589
H16	−0.162131	0.622148	0.275071
H17	0.085992	0.150486	0.044297
H18	0.197415	0.327359	0.155959
H19	0.20568	0.411499	0.239991
H20	0.239783	0.324215	0.335528
H21	0.589213	0.229157	0.288663
H22	0.43363	0.233733	0.360673
O1	0.421553	0.491645	0.125977
O2	−0.003522	−0.111202	0.102138

(81)

Crystal data

Triclinic, P1	α = 86.8°
a = 14.0 Å	β = 69.4°
b = 10.6 Å	γ = 108.9°
c = 10.7 Å	V = 1380.04 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.944811	0.767823	0.29347
C2	0.951957	0.646742	0.254949
C3	1.02468	0.649135	0.126457
C4	1.0915	0.771643	0.034539
C5	1.08379	0.892135	0.075382
C6	1.0105	0.890774	0.203716
C7	1.1642	0.763225	−0.103941
C8	1.34857	0.812181	−0.266019
C9	1.42336	0.752218	−0.267953
C10	1.49304	0.735375	−0.395904
C11	1.48555	0.782968	−0.518006
C12	1.40787	0.84438	−0.509946
C13	1.34071	0.857748	−0.387395
C14	1.56795	0.668719	−0.405478
C15	1.63289	0.652336	−0.529014
C16	1.6267	0.701829	−0.649534
C17	1.55425	0.765543	−0.643657
C18	1.43021	0.700546	−0.140684
C19	1.51818	0.773471	−0.108532
C20	1.52705	0.727963	0.012400
C21	1.44914	0.61114	0.099064
C22	1.35859	0.532728	0.070695
C23	1.34935	0.577783	−0.050794
C24	1.27755	0.411301	0.159316
C25	1.19043	0.336496	0.129819
C26	1.18109	0.380711	0.009568
C27	1.25845	0.498139	−0.078637
C28	1.66248	1.00216	−0.160765
C29	1.75089	1.1094	−0.279978
C30	1.82444	1.08608	−0.395886
C31	1.90174	1.19336	−0.501409
C32	1.90585	1.32521	−0.49274
C33	1.83421	1.35068	−0.377713
C34	1.75824	1.24342	−0.272602
Cl1	1.16339	1.04851	−0.034572
Cl2	1.82886	0.924987	−0.411265
N1	1.27525	0.828475	−0.14326
N2	1.59973	0.893364	−0.196463
H1	1.96599	1.40809	−0.575787
H2	1.9586	1.17248	−0.589183
H3	1.83773	1.45365	−0.369904
H4	1.70241	1.26068	−0.181052
H5	1.40187	0.880174	−0.602786
H6	1.28036	0.903517	−0.380246
H7	1.67871	0.688646	−0.746527
H8	1.68926	0.600465	−0.533714
H9	1.54788	0.802923	−0.735707
H10	1.57272	0.629125	−0.313243
H11	1.59535	0.788359	0.03552
H12	1.4565	0.576972	0.191485
H13	1.25003	0.531385	−0.170477
H14	1.11239	0.321128	−0.014008
H15	1.28589	0.378359	0.251446
H16	1.12888	0.24334	0.198427
H17	1.61139	0.900394	−0.29541
H18	1.304	0.861774	−0.072288
H19	1.03085	0.555664	0.094424
H20	0.900927	0.55059	0.324966
H21	1.00537	0.985859	0.231855
H22	0.887866	0.767062	0.393567
O1	1.12371	0.698656	−0.175284
O2	1.64679	1.01804	−0.044566

(82)

Crystal data

Triclinic, P1	α = 112.0°
a = 9.8 Å	β = 68.4°
b = 14.7 Å	γ = 97.0°
c = 11.2 Å	V = 1391.72 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.94222	0.241578	0.013873
C2	1.04067	0.174761	0.000919
C3	1.1902	0.186181	−0.057894
C4	1.24546	0.262702	−0.107004
C5	1.14436	0.328568	−0.094011
C6	0.993924	0.318612	−0.032997
C7	1.40969	0.267082	−0.163917
C8	1.62201	0.323242	−0.316065
C9	1.70787	0.29965	−0.45361
C10	1.85528	0.334658	−0.489724
C11	1.91113	0.392797	−0.384129
C12	1.81879	0.414459	−0.245085
C13	1.67853	0.380985	−0.211388
C14	1.94948	0.311851	−0.628511
C15	2.09067	0.345655	−0.66046
C16	2.14511	0.403858	−0.555763
C17	2.05681	0.426724	−0.420342
C18	1.65194	0.235076	−0.563969
C19	1.64976	0.133823	−0.595623
C20	1.59741	0.070874	−0.700598
C21	1.55086	0.109345	−0.773284
C22	1.55427	0.211154	−0.747585
C23	1.60611	0.27485	−0.641666
C24	1.50792	0.251151	−0.823634
C25	1.51182	0.350232	−0.796692
C26	1.56228	0.413515	−0.69153
C27	1.60787	0.377033	−0.615775
C28	1.70707	0.001917	−0.52907
C29	1.76257	−0.004365	−0.423596
C30	1.85209	−0.081769	−0.448959
C31	1.89408	−0.08705	−0.345752
C32	1.84552	−0.015843	−0.214749
C33	1.75572	0.061143	−0.187056
C34	1.71529	0.066548	−0.290841
Cl1	1.19934	0.428641	−0.147162
Cl2	1.92055	−0.171909	−0.610777
N1	1.47431	0.29451	−0.275459
N2	1.70532	0.096661	−0.52431
H1	1.8783	−0.021048	−0.134823
H2	1.96505	−0.14722	−0.369372
H3	1.7158	0.117014	−0.085206
H4	1.64223	0.126258	−0.265268
H5	1.86102	0.458969	−0.164452
H6	1.6089	0.397933	−0.104847
H7	2.25683	0.430176	−0.582527
H8	2.16106	0.327279	−0.767441
H9	2.09763	0.471125	−0.338627
H10	1.90854	0.266992	−0.709693
H11	1.59691	−0.007124	−0.72168
H12	1.51121	0.060682	−0.853742
H13	1.64652	0.426348	−0.535149
H14	1.56497	0.491905	−0.670252
H15	1.46903	0.201559	−0.904109
H16	1.47614	0.380123	−0.855749
H17	1.74811	0.147535	−0.458135
H18	1.41469	0.293006	−0.33301
H19	1.26936	0.136424	−0.066443
H20	1.00102	0.114386	0.037292
H21	0.918678	0.371772	−0.022439
H22	0.824749	0.234131	0.060694
O1	1.48123	0.246574	−0.107378
O2	1.66641	−0.069068	−0.606922

(83)

Crystal data

Triclinic, P1	α = 96.4°
a = 10.0 Å	β = 68.6°
b = 13.2 Å	γ = 88.8°
c = 11.5 Å	V = 1404.83 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.222255	0.975712	0.967397
C2	0.309364	1.03827	0.885536
C3	0.456143	1.01447	0.832102
C4	0.522353	0.928264	0.855637
C5	0.431438	0.86658	0.938807
C6	0.283611	0.890138	0.993698
C7	0.684363	0.919812	0.788562
C8	0.909972	0.825334	0.769923
C9	0.966458	0.730772	0.780614
C10	1.11727	0.714919	0.75079
C11	1.2086	0.795882	0.709424
C12	1.14631	0.889709	0.697613
C13	1.00159	0.904917	0.726137
C14	1.18084	0.620337	0.760342
C15	1.32629	0.607552	0.732081
C16	1.41608	0.688097	0.692322
C17	1.35801	0.780077	0.68091
C18	0.868909	0.647459	0.824155
C19	0.823501	0.62308	0.946067
C20	0.729666	0.542896	0.981969
C21	0.680492	0.490597	0.898056
C22	0.722464	0.512999	0.773026
C23	0.81875	0.591718	0.735411
C24	0.672414	0.459067	0.685372
C25	0.715893	0.481316	0.56408
C26	0.812043	0.558604	0.526014
C27	0.862356	0.61226	0.609136
C28	0.801271	0.687883	1.16182
C29	0.883908	0.737068	1.23592
C30	0.81768	0.805423	1.34598
C31	0.896699	0.845075	1.41594
C32	1.04217	0.816521	1.37821
C33	1.10982	0.748746	1.26956
C34	1.03076	0.710046	1.19961
Cl1	0.490799	0.756838	0.983078
Cl2	0.638186	0.848003	1.39745
N1	0.760627	0.839829	0.806363
N2	0.874471	0.673907	1.0337
H1	1.10221	0.84766	1.43409
H2	0.842951	0.898622	1.49986
H3	1.22326	0.725767	1.2395
H4	1.08273	0.655825	1.1157
H5	1.21588	0.951136	0.665066
H6	0.954963	0.976449	0.71582
H7	1.53085	0.676883	0.670243
H8	1.37283	0.534502	0.739609
H9	1.42614	0.842478	0.649567
H10	1.11271	0.557569	0.789198
H11	0.695895	0.525348	1.0774
H12	0.608287	0.42995	0.927274
H13	0.93673	0.67123	0.578387
H14	0.846944	0.575843	0.429872
H15	0.598785	0.399467	0.716161
H16	0.676954	0.439566	0.497399
H17	0.960989	0.715006	0.998276
H18	0.704205	0.784645	0.853549
H19	0.526897	1.06209	0.768475
H20	0.263403	1.1057	0.863973
H21	0.217788	0.840434	1.05748
H22	0.106927	0.993001	1.01092
O1	0.740823	0.98521	0.722307
O2	0.680663	0.660636	1.21285

(84)

Crystal data

Monoclinic, P21/c	c = 16.6 Å
a = 9.5 Å	β = 76.0°
b = 18.3 Å	V = 2805 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.394635	0.230361	0.936416
C2	0.29907	0.27693	0.989207
C3	0.158945	0.253623	1.02492
C4	0.112672	0.184005	1.00818
C5	0.209833	0.138087	0.954825
C6	0.350184	0.160994	0.918804
C7	−0.036867	0.159944	1.05226
C8	−0.293517	0.179451	1.06448
C9	−0.376751	0.217982	1.13039
C10	−0.525217	0.197399	1.16139
C11	−0.582453	0.13753	1.12423
C12	−0.491051	0.099267	1.05743
C13	−0.349748	0.119651	1.02823
C14	−0.617884	0.23464	1.2286
C15	−0.759678	0.213765	1.25734
C16	−0.816104	0.1547	1.22043
C17	−0.729153	0.117459	1.15529
C18	−0.316413	0.278828	1.17109
C19	−0.258347	0.264766	1.23886
C20	−0.210826	0.323132	1.28209
C21	−0.219993	0.393748	1.25666
C22	−0.275627	0.410664	1.18713
C23	−0.325083	0.35232	1.14402
C24	−0.284251	0.483423	1.15967
C25	−0.339688	0.498582	1.09241
C26	−0.389566	0.441062	1.04992
C27	−0.382661	0.369868	1.07504
C28	−0.227431	0.166433	1.33656
C29	−0.210483	0.084713	1.33775
C30	−0.116744	0.050485	1.37936
C31	−0.105224	−0.025364	1.38006
C32	−0.187478	−0.068132	1.33962
C33	−0.280706	−0.035234	1.29773
C34	−0.290843	0.040433	1.29664
Cl1	0.155994	0.051839	0.930378
Cl2	−0.006533	0.099829	1.42897
N1	−0.145564	0.198173	1.03177
N2	−0.242738	0.191658	1.26105
H1	−0.17788	−0.127244	1.34082
H2	−0.030831	−0.050261	1.41217
H3	−0.345214	−0.068215	1.2659
H4	−0.365262	0.066063	1.26496
H5	−0.534832	0.053399	1.02979
H6	−0.278165	0.090637	0.977456
H7	−0.928403	0.138783	1.24378
H8	−0.828972	0.242923	1.30894
H9	−0.771553	0.071826	1.12651
H10	−0.574945	0.28007	1.2572
H11	−0.169109	0.310292	1.33556
H12	−0.18312	0.43808	1.29003
H13	−0.422404	0.32601	1.04239
H14	−0.434177	0.45326	0.99704
H15	−0.246055	0.527263	1.19316
H16	−0.345731	0.554624	1.07195
H17	−0.2199	0.155782	1.21282
H18	−0.121719	0.238694	0.989342
H19	0.083922	0.289177	1.06709
H20	0.333678	0.331019	1.0031
H21	0.423387	0.12441	0.877264
H22	0.504459	0.247897	0.908381
O1	−0.059221	0.111687	1.10479
O2	−0.230061	0.204949	1.39681

(85)

Crystal data

Monoclinic, P21/c	c = 15.7 Å
a = 11.0 Å	β = 119.0°
b = 19.0 Å	V = 2872.75 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.544035	0.376994	0.716662
C2	0.579243	0.445459	0.750931
C3	0.482406	0.49903	0.708245
C4	0.349435	0.485419	0.631049
C5	0.316007	0.416258	0.597312
C6	0.412171	0.362265	0.640109
C7	0.253553	0.546438	0.582116
C8	0.1848	0.656919	0.634631
C9	0.177962	0.688499	0.712344
C10	0.133578	0.760004	0.703929
C11	0.092626	0.797247	0.615156
C12	0.099313	0.762284	0.537984
C13	0.144393	0.694275	0.546626
C14	0.130161	0.796134	0.781833
C15	0.087449	0.864945	0.771715
C16	0.045651	0.901373	0.683509
C17	0.048427	0.867985	0.606945
C18	0.224886	0.649551	0.805584
C19	0.126998	0.620717	0.827833
C20	0.170265	0.582388	0.915547
C21	0.308791	0.573286	0.97904
C22	0.412214	0.601649	0.960234
C23	0.369368	0.640731	0.872706
C24	0.555802	0.59256	1.02549
C25	0.654266	0.621053	1.00593
C26	0.612371	0.66046	0.919908
C27	0.473801	0.670165	0.85502
C28	−0.127053	0.613542	0.77301
C29	−0.263076	0.639471	0.690739
C30	−0.313295	0.706843	0.690703
C31	−0.443488	0.728074	0.617692
C32	−0.525513	0.6812	0.544114
C33	−0.478309	0.613343	0.543925
C34	−0.348323	0.592676	0.617358
Cl1	0.151861	0.395091	0.503452
Cl2	−0.213367	0.765773	0.783134
N1	0.235349	0.588117	0.646535
N2	−0.014254	0.630085	0.76196
H1	−0.627041	0.697846	0.487131
H2	−0.479579	0.780853	0.619324
H3	−0.54278	0.576517	0.486972
H4	−0.311171	0.539627	0.618336
H5	0.068230	0.79056	0.470334
H6	0.148669	0.66755	0.487312
H7	0.011870	0.955704	0.676611
H8	0.085783	0.89161	0.832324
H9	0.017269	0.895475	0.538717
H10	0.162237	0.768689	0.850087
H11	0.091467	0.560814	0.93035
H12	0.340609	0.543518	1.04565
H13	0.44242	0.701346	0.789685
H14	0.69046	0.683843	0.905266
H15	0.586518	0.56252	1.09176
H16	0.764096	0.613848	1.05659
H17	−0.035188	0.65662	0.700452
H18	0.27212	0.568177	0.714358
H19	0.509614	0.552576	0.734957
H20	0.681875	0.457333	0.810656
H21	0.382767	0.309036	0.613129
H22	0.61867	0.334626	0.749471
O1	0.205738	0.558374	0.495558
O2	−0.12362	0.581584	0.841313

(86)

Crystal data

Orthorhombic, Pbca	c = 14.2 Å
a = 18.9 Å	V = 5785.81 Å^3
b = 21.6 Å

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.030709	0.041953	0.611535
C2	0.088114	0.002664	0.626268
C3	0.143727	0.021876	0.683
C4	0.143087	0.079765	0.727248
C5	0.085326	0.118848	0.710573
C6	0.029511	0.10025	0.65299
C7	0.206192	0.095468	0.787569
C8	0.23213	0.131557	0.951354
C9	0.200565	0.147533	1.03678
C10	0.243577	0.169214	1.11257
C11	0.318364	0.174147	1.10001
C12	0.347798	0.157208	1.01199
C13	0.306577	0.136483	0.939205
C14	0.214253	0.18673	1.20071
C15	0.256884	0.207936	1.27222
C16	0.330849	0.212669	1.25968
C17	0.360759	0.196001	1.17524
C18	0.12198	0.144182	1.04666
C19	0.080004	0.195464	1.02519
C20	0.005136	0.19214	1.03253
C21	−0.026295	0.138179	1.06112
C22	0.013783	0.084878	1.08393
C23	0.089049	0.087957	1.0765
C24	−0.018565	0.029006	1.11355
C25	0.021514	−0.022108	1.13519
C26	0.095995	−0.019185	1.12803
C27	0.128987	0.034326	1.09945
C28	0.086300	0.306698	0.977159
C29	0.141424	0.355613	0.959406
C30	0.131703	0.402299	0.891843
C31	0.183263	0.447594	0.87834
C32	0.244831	0.447185	0.931942
C33	0.255509	0.401185	0.999055
C34	0.204229	0.355883	1.01192
Cl1	0.081811	0.193311	0.757684
Cl2	0.058108	0.404973	0.818994
N1	0.18852	0.111106	0.878099
N2	0.114868	0.249793	0.998373
H1	0.284408	0.482935	0.920817
H2	0.174674	0.482835	0.825078
H3	0.303305	0.400586	1.04148
H4	0.211897	0.32108	1.06633
H5	0.404733	0.160977	1.00234
H6	0.329187	0.12346	0.872067
H7	0.363847	0.229394	1.31694
H8	0.233481	0.221023	1.33923
H9	0.417652	0.199356	1.16474
H10	0.157453	0.182795	1.21086
H11	−0.025635	0.232771	1.01499
H12	−0.083656	0.135944	1.06646
H13	0.186302	0.036279	1.09439
H14	0.127532	−0.059687	1.14543
H15	−0.075963	0.02743	1.11882
H16	−0.003808	−0.064744	1.15788
H17	0.168028	0.245489	0.993377
H18	0.136262	0.110801	0.893901
H19	0.189453	−0.007724	0.694094
H20	0.089638	−0.042724	0.593409
H21	−0.014184	0.131869	0.640873
H22	−0.013090	0.027613	0.567046
O1	0.266283	0.090337	0.757223
O2	0.023083	0.317573	0.973876

(87)

Crystal data

Monoclinic, C2/c	c = 12.6 Å
a = 27.7 Å	β = 68.0°
b = 17.5 Å	V = 5630.31 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.187354	0.461268	0.277546
C2	0.171762	0.537528	0.296673
C3	0.18479	0.587661	0.204591
C4	0.214446	0.564441	0.092131
C5	0.228768	0.487091	0.074786
C6	0.2154	0.435984	0.166642
C7	0.223834	0.625996	0.002433
C8	0.290482	0.669622	−0.185065
C9	0.341716	0.657456	−0.26029
C10	0.361597	0.699804	−0.365025
C11	0.328708	0.752896	−0.392149
C12	0.276708	0.761661	−0.313979
C13	0.257612	0.721569	−0.21301
C14	0.413683	0.691193	−0.443906
C15	0.432113	0.733436	−0.54348
C16	0.399532	0.786044	−0.569943
C17	0.348871	0.79525	−0.49569
C18	0.375431	0.601361	−0.231072
C19	0.405721	0.623778	−0.169602
C20	0.436124	0.569588	−0.137858
C21	0.435524	0.494183	−0.167187
C22	0.405234	0.468242	−0.229047
C23	0.374842	0.522522	−0.261146
C24	0.404363	0.390234	−0.259155
C25	0.374937	0.366356	−0.319804
C26	0.345238	0.420134	−0.35326
C27	0.345356	0.495891	−0.324883
C28	0.439023	0.740917	−0.102979
C29	0.435591	0.826248	−0.115263
C30	0.436039	0.877927	−0.030300
C31	0.436336	0.956591	−0.048625
C32	0.436925	0.984695	−0.152737
C33	0.436834	0.93435	−0.238497
C34	0.436071	0.855861	−0.219336
Cl1	0.261445	0.449297	−0.061724
Cl2	0.433859	0.846584	0.102519
N1	0.272397	0.627422	−0.082743
N2	0.405779	0.701127	−0.141091
H1	0.437417	1.04618	−0.16633
H2	0.436002	0.995271	0.019260
H3	0.437499	0.955846	−0.320141
H4	0.436947	0.816472	−0.287126
H5	0.251514	0.801635	−0.334976
H6	0.218076	0.728983	−0.152636
H7	0.414604	0.818853	−0.649108
H8	0.472086	0.726016	−0.602733
H9	0.323341	0.835398	−0.515233
H10	0.438769	0.65028	−0.424513
H11	0.459286	0.589614	−0.090650
H12	0.458725	0.452842	−0.14235
H13	0.322358	0.536644	−0.351126
H14	0.322303	0.401152	−0.401998
H15	0.427608	0.349531	−0.233296
H16	0.374547	0.306394	−0.342547
H17	0.381086	0.734372	−0.163153
H18	0.297523	0.586813	−0.077644
H19	0.172123	0.646969	0.217089
H20	0.149262	0.557708	0.382844
H21	0.226856	0.37641	0.149749
H22	0.177318	0.421053	0.348553
O1	0.189273	0.671725	0.010560
O2	0.46978	0.711504	−0.067048

(88)

Crystal data

Monoclinic, P21/c	c = 8.9 Å
a = 17.6 Å	β = 116.9°
b = 20.0 Å	V = 2790.03 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.985717	0.239485	0.685599
C2	0.927468	0.217956	0.741228
C3	0.916412	0.149933	0.755463
C4	0.963057	0.10255	0.715647
C5	1.02167	0.12525	0.660659
C6	1.03261	0.193275	0.644848
C7	0.952341	0.029881	0.744317
C8	0.833087	−0.04783	0.704412
C9	0.747122	−0.061391	0.601476
C10	0.709216	−0.119572	0.633037
C11	0.760011	−0.163564	0.767333
C12	0.847055	−0.147609	0.867839
C13	0.883016	−0.091552	0.838886
C14	0.621505	−0.135277	0.53495
C15	0.586733	−0.191547	0.56771
C16	0.637362	−0.235149	0.69994
C17	0.722305	−0.221211	0.79757
C18	0.692465	−0.014189	0.465971
C19	0.660336	0.043714	0.502562
C20	0.607282	0.087549	0.37117
C21	0.587859	0.073288	0.207567
C22	0.618714	0.014964	0.163653
C23	0.671526	−0.029453	0.294616
C24	0.598588	−0.000259	−0.005471
C25	0.629539	−0.057118	−0.044684
C26	0.682277	−0.101001	0.084706
C27	0.702854	−0.087604	0.250012
C28	0.67988	0.118079	0.738441
C29	0.714645	0.120889	0.926549
C30	0.679934	0.165831	1.00037
C31	0.718236	0.174229	1.17437
C32	0.792187	0.139255	1.2765
C33	0.827819	0.095034	1.2055
C34	0.788981	0.086278	1.03193
Cl1	1.08013	0.069775	0.603931
Cl2	0.586085	0.209323	0.883749
N1	0.86792	0.010866	0.676132
N2	0.676714	0.056063	0.670049
H1	0.82167	0.14676	1.41187
H2	0.689514	0.208362	1.22878
H3	0.885727	0.067777	1.28415
H4	0.817591	0.052435	0.976153
H5	0.886013	−0.180837	0.97061
H6	0.950033	−0.080344	0.914238
H7	0.608966	−0.279469	0.724137
H8	0.519499	−0.202621	0.490858
H9	0.762077	−0.254216	0.900189
H10	0.581947	−0.102237	0.432618
H11	0.583333	0.132192	0.403404
H12	0.547157	0.107164	0.108204
H13	0.743651	−0.121555	0.348686
H14	0.706977	−0.145783	0.053290
H15	0.558127	0.034113	−0.103765
H16	0.613781	−0.068393	−0.17478
H17	0.696015	0.016423	0.748836
H18	0.8253	0.041537	0.587649
H19	0.871524	0.132938	0.800234
H20	0.890527	0.253678	0.772983
H21	1.0777	0.209488	0.600025
H22	0.99486	0.292466	0.673181
O1	1.01256	−0.006485	0.825771
O2	0.659414	0.169361	0.655751

(89)

Crystal data

Monoclinic, P21	c = 11.7 Å
a = 11.5 Å	β = 72.8°
b = 10.9 Å	V = 1407.35 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.375655	0.000313	0.42203
C2	0.35556	−0.080681	0.337992
C3	0.44323	−0.167569	0.285773
C4	0.551022	−0.175977	0.317013
C5	0.569013	−0.094193	0.402487
C6	0.482136	−0.006219	0.454284
C7	0.643127	−0.27171	0.258954
C8	0.756298	−0.348944	0.058500
C9	0.729347	−0.46997	0.042927
C10	0.818917	−0.544049	−0.038685
C11	0.932566	−0.491232	−0.103174
C12	0.955323	−0.366594	−0.083991
C13	0.869557	−0.297346	−0.004515
C14	0.798121	−0.669142	−0.058626
C15	0.885213	−0.737958	−0.138085
C16	0.997374	−0.685478	−0.201826
C17	1.02034	−0.564631	−0.184549
C18	0.609573	−0.52438	0.107384
C19	0.596911	−0.593345	0.21009
C20	0.485902	−0.653259	0.267432
C21	0.389226	−0.642557	0.223094
C22	0.397133	−0.571578	0.119659
C23	0.508895	−0.512145	0.060788
C24	0.297751	−0.558726	0.072922
C25	0.307571	−0.490418	−0.028164
C26	0.418263	−0.432287	−0.087158
C27	0.516325	−0.442912	−0.043912
C28	0.725762	−0.702947	0.308614
C29	0.827841	−0.694613	0.364408
C30	0.932965	−0.622774	0.327055
C31	1.02196	−0.629668	0.385609
C32	1.00798	−0.708745	0.481722
C33	0.905731	−0.783101	0.518461
C34	0.818249	−0.776387	0.459127
Cl1	0.701817	−0.095407	0.443314
Cl2	0.9634	−0.525247	0.203857
N1	0.669641	−0.271382	0.137196
N2	0.694293	−0.59986	0.25953
H1	1.07778	−0.712886	0.526789
H2	1.10232	−0.573059	0.354185
H3	0.894643	−0.846529	0.592448
H4	0.738924	−0.83512	0.48389
H5	1.04227	−0.326953	−0.132559
H6	0.886979	−0.202258	0.012230
H7	1.06543	−0.741062	−0.264244
H8	0.867714	−0.833782	−0.151683
H9	1.10658	−0.52334	−0.232874
H10	0.712386	−0.710335	−0.009378
H11	0.48007	−0.708127	0.346048
H12	0.304315	−0.688362	0.267721
H13	0.601581	−0.398908	−0.090408
H14	0.426064	−0.379148	−0.167672
H15	0.21315	−0.604479	0.118819
H16	0.230668	−0.481397	−0.063156
H17	0.732627	−0.517639	0.267857
H18	0.638743	−0.199661	0.100156
H19	0.427912	−0.232232	0.221004
H20	0.272147	−0.076558	0.313217
H21	0.499004	0.056857	0.519277
H22	0.308232	0.069021	0.463231
O1	0.688192	−0.342098	0.31484
O2	0.674584	−0.801436	0.309741

(90)

Crystal data

Monoclinic, Cc	c = 14.3 Å
a = 12.1 Å	β = 118.3°
b = 17.8 Å	V = 2703.37 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.011779	0.120946	0.010829
C2	0.029396	0.12713	0.114151
C3	−0.059284	0.164449	0.132394
C4	−0.165549	0.198202	0.049941
C5	−0.181291	0.190748	−0.053375
C6	−0.094036	0.1523	−0.073034
C7	−0.251549	0.236629	0.084118
C8	−0.395203	0.342875	0.050962
C9	−0.35732	0.377454	0.148264
C10	−0.449045	0.418024	0.165217
C11	−0.574776	0.424603	0.080521
C12	−0.606658	0.390976	−0.018909
C13	−0.519353	0.350679	−0.033057
C14	−0.419184	0.453213	0.263541
C15	−0.508998	0.491761	0.277234
C16	−0.633073	0.49796	0.193464
C17	−0.664941	0.4651	0.097069
C18	−0.222752	0.380541	0.231213
C19	−0.182634	0.341941	0.325982
C20	−0.059238	0.351004	0.41069
C21	0.023615	0.397001	0.398246
C22	−0.011788	0.436016	0.301635
C23	−0.137248	0.428585	0.216766
C24	0.074026	0.483137	0.288111
C25	0.038086	0.52227	0.195315
C26	−0.086461	0.516234	0.112199
C27	−0.171883	0.47079	0.122682
C28	−0.289232	0.285186	0.417722
C29	−0.38378	0.226347	0.406955
C30	−0.382064	0.191275	0.49574
C31	−0.474176	0.139344	0.483673
C32	−0.570432	0.121777	0.383108
C33	−0.574398	0.155876	0.293978
C34	−0.481917	0.207242	0.306591
Cl1	−0.312942	0.225861	−0.165424
Cl2	−0.263488	0.206707	0.624614
N1	−0.308959	0.300423	0.031570
N2	−0.265984	0.289862	0.333145
H1	−0.641943	0.081447	0.374875
H2	−0.469022	0.112857	0.554044
H3	−0.649363	0.142984	0.214914
H4	−0.48778	0.235104	0.236705
H5	−0.701972	0.39683	−0.083559
H6	−0.544168	0.322932	−0.108206
H7	−0.702994	0.528675	0.205506
H8	−0.484038	0.517514	0.353623
H9	−0.760141	0.469479	0.031721
H10	−0.324536	0.448632	0.329165
H11	−0.032754	0.321187	0.484445
H12	0.11874	0.403904	0.462858
H13	−0.267883	0.467428	0.058743
H14	−0.11521	0.548118	0.039437
H15	0.169309	0.487947	0.353239
H16	0.104765	0.558269	0.185946
H17	−0.302924	0.252678	0.271966
H18	−0.299307	0.314385	−0.032698
H19	−0.048954	0.168848	0.21195
H20	0.111339	0.102422	0.180204
H21	−0.110304	0.147028	−0.154252
H22	0.079751	0.091434	−0.005097
O1	−0.264467	0.210558	0.157806
O2	−0.241012	0.327607	0.493788

(91)

Crystal data

Monoclinic, C2/c	c = 24.0 Å
a = 15.7 Å	β = 113.5°
b = 16.1 Å	V = 5575.25 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.370553	1.08596	0.672954
C2	0.299139	1.13254	0.677505
C3	0.304011	1.21866	0.677498
C4	0.378696	1.2599	0.672025
C5	0.450176	1.21182	0.667749
C6	0.446113	1.12549	0.668404
C7	0.378169	1.35276	0.669257
C8	0.344112	1.47921	0.711462
C9	0.284597	1.52449	0.662265
C10	0.287375	1.61328	0.665892
C11	0.349708	1.65306	0.719981
C12	0.407715	1.6037	0.769302
C13	0.405622	1.51893	0.764919
C14	0.229106	1.66393	0.617268
C15	0.233241	1.749	0.62178
C16	0.295268	1.78808	0.67515
C17	0.352044	1.74092	0.723216
C18	0.214275	1.48266	0.60796
C19	0.222313	1.48107	0.552511
C20	0.151236	1.44619	0.500464
C21	0.073940	1.41289	0.50449
C22	0.062858	1.41217	0.560165
C23	0.133558	1.44799	0.612648
C24	−0.016850	1.37747	0.564706
C25	−0.027558	1.37819	0.618702
C26	0.041487	1.41453	0.6705
C27	0.119745	1.44856	0.667567
C28	0.306439	1.55521	0.500802
C29	0.399784	1.59129	0.511425
C30	0.437038	1.58731	0.467359
C31	0.519483	1.62783	0.475961
C32	0.564944	1.67442	0.52826
C33	0.528517	1.68002	0.572206
C34	0.446646	1.63865	0.563571
Cl1	0.548046	1.25662	0.664045
Cl2	0.384942	1.52862	0.401779
N1	0.347352	1.39137	0.708697
N2	0.303509	1.51156	0.548814
H1	0.628943	1.70627	0.534397
H2	0.547423	1.62252	0.441481
H3	0.563318	1.71668	0.612962
H4	0.41699	1.64378	0.597276
H5	0.455024	1.63408	0.810406
H6	0.451966	1.48097	0.802034
H7	0.297771	1.8554	0.67806
H8	0.1883	1.78652	0.583886
H9	0.399888	1.77029	0.764645
H10	0.180987	1.63448	0.576118
H11	0.15962	1.4472	0.457893
H12	0.019875	1.38586	0.46454
H13	0.171727	1.4772	0.7076
H14	0.032443	1.41607	0.713038
H15	−0.069799	1.35032	0.524259
H16	−0.089071	1.35146	0.621595
H17	0.363459	1.49728	0.584432
H18	0.349067	1.35858	0.744932
H19	0.247421	1.25558	0.679478
H20	0.239719	1.10214	0.680783
H21	0.502671	1.08987	0.665412
H22	0.367892	1.01858	0.672948
O1	0.400695	1.39046	0.633267
O2	0.239016	1.56805	0.453731

(92)

Crystal data

Triclinic, P1	α = 123.2°
a = 10.0 Å	β = 116.0°
b = 10.8 Å	γ = 64.7°
c = 17.9 Å	V = 1411.92 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.229903	0.713147	0.551581
C2	0.295546	0.651903	0.480402
C3	0.309412	0.74849	0.457305
C4	0.260599	0.907045	0.505585
C5	0.195512	0.966686	0.577379
C6	0.179348	0.870301	0.599801
C7	0.288166	1.00594	0.481632
C8	0.269652	1.01021	0.338984
C9	0.214157	0.944132	0.242698
C10	0.233287	0.996402	0.191037
C11	0.307753	1.11697	0.238685
C12	0.361671	1.18061	0.336477
C13	0.343912	1.12992	0.38598
C14	0.181177	0.931758	0.092804
C15	0.201259	0.984453	0.044913
C16	0.274412	1.10411	0.092280
C17	0.326457	1.16865	0.187228
C18	0.14406	0.813128	0.194241
C19	0.237295	0.6686	0.182192
C20	0.172628	0.543589	0.139651
C21	0.016707	0.563931	0.109504
C22	−0.083702	0.708734	0.119149
C23	−0.019281	0.834693	0.161853
C24	−0.245398	0.73165	0.088070
C25	−0.340407	0.87339	0.098838
C26	−0.276967	0.998352	0.141485
C27	−0.12044	0.979703	0.172268
C28	0.497754	0.548369	0.249069
C29	0.665199	0.515533	0.259283
C30	0.729771	0.447509	0.186179
C31	0.888331	0.40819	0.201358
C32	0.984314	0.435776	0.290254
C33	0.922536	0.500128	0.363698
C34	0.764582	0.536965	0.347575
Cl1	0.126621	1.16149	0.638588
Cl2	0.615141	0.406793	0.072906
N1	0.249019	0.956329	0.387511
N2	0.398393	0.641738	0.208179
H1	1.10782	0.405388	0.301755
H2	0.934992	0.355363	0.143207
H3	0.997307	0.520084	0.433032
H4	0.714507	0.583475	0.40344
H5	0.418522	1.27237	0.372943
H6	0.383893	1.17989	0.460791
H7	0.289361	1.14461	0.053475
H8	0.160325	0.933576	−0.030216
H9	0.383219	1.26071	0.224562
H10	0.124306	0.840006	0.055709
H11	0.248819	0.43252	0.131838
H12	−0.032054	0.467685	0.076857
H13	−0.072173	1.07621	0.205135
H14	−0.352622	1.11032	0.150106
H15	−0.292955	0.634619	0.055557
H16	−0.464332	0.889747	0.074787
H17	0.442273	0.702684	0.201535
H18	0.19395	0.871602	0.347401
H19	0.36128	0.698588	0.401639
H20	0.335536	0.529519	0.442238
H21	0.126734	0.919524	0.654937
H22	0.217541	0.639054	0.570051
O1	0.343134	1.11466	0.540296
O2	0.456911	0.493467	0.277369

(93)

Crystal data

Triclinic, P1	α = 89.8°
a = 10.3 Å	β = 102.4°
b = 11.5 Å	γ = 78.4°
c = 12.7 Å	V = 1427.74 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.678069	0.761563	0.514618
C2	0.587199	0.763117	0.581942
C3	0.555811	0.862497	0.6406
C4	0.612644	0.963263	0.635429
C5	0.704489	0.958923	0.567178
C6	0.736344	0.859521	0.507399
C7	0.560252	1.0618	0.704643
C8	0.571991	1.2668	0.761969
C9	0.652117	1.35246	0.773801
C10	0.602999	1.46556	0.814129
C11	0.473457	1.48919	0.842139
C12	0.396225	1.39921	0.828414
C13	0.442773	1.29122	0.789788
C14	0.679702	1.55655	0.827639
C15	0.630606	1.66408	0.86693
C16	0.502466	1.68691	0.894733
C17	0.425683	1.60087	0.882418
C18	0.787346	1.33218	0.744227
C19	0.90466	1.28768	0.823086
C20	1.03522	1.27151	0.798596
C21	1.04655	1.29953	0.696203
C22	0.930971	1.34595	0.613433
C23	0.799623	1.36346	0.638178
C24	0.942131	1.376	0.507598
C25	0.828566	1.42194	0.428895
C26	0.698581	1.43993	0.453322
C27	0.684262	1.41149	0.555124
C28	0.984936	1.20643	1.01507
C29	0.921981	1.16181	1.10005
C30	0.954327	1.18941	1.20888
C31	0.899018	1.14066	1.28541
C32	0.811688	1.06278	1.25387
C33	0.778444	1.03421	1.14599
C34	0.83306	1.08412	1.06981
Cl1	0.78486	1.07544	0.548719
Cl2	1.0606	1.28798	1.25135
N1	0.621162	1.15779	0.719438
N2	0.88869	1.26002	0.926622
H1	0.769405	1.02476	1.31419
H2	0.924607	1.16438	1.36914
H3	0.710251	0.973549	1.12109
H4	0.808047	1.06195	0.985426
H5	0.297238	1.41665	0.849365
H6	0.383395	1.2228	0.780668
H7	0.465067	1.77236	0.925677
H8	0.691142	1.73233	0.876649
H9	0.326723	1.61707	0.903399
H10	0.778252	1.54026	0.806307
H11	1.12371	1.23765	0.8623
H12	1.14672	1.28673	0.677677
H13	0.58401	1.42568	0.573397
H14	0.609011	1.47666	0.390924
H15	1.04286	1.36207	0.489976
H16	0.838306	1.44471	0.348007
H17	0.790761	1.27382	0.933883
H18	0.704847	1.15541	0.688865
H19	0.484185	0.866686	0.69275
H20	0.54069	0.687246	0.588583
H21	0.807132	0.860387	0.455202
H22	0.703895	0.6847	0.467661
O1	0.462915	1.05251	0.742866
O2	1.10743	1.19111	1.0242

(94)

Crystal data

Monoclinic, C2/c	c = 27.9 Å
a = 10.9 Å	β = 83.2°
b = 19.1 Å	V = 5759.05 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.26623	0.656057	0.95833
C2	0.233723	0.714274	0.932445
C3	0.123607	0.748709	0.946665
C4	0.044214	0.727154	0.987149
C5	0.077232	0.667543	1.01205
C6	0.187503	0.632374	0.997785
C7	−0.070830	0.77126	0.996581
C8	−0.208823	0.826738	1.06386
C9	−0.236462	0.82729	1.11397
C10	−0.333518	0.871156	1.13575
C11	−0.401169	0.913773	1.10599
C12	−0.368409	0.911929	1.05538
C13	−0.274999	0.870125	1.03449
C14	−0.365937	0.873858	1.18656
C15	−0.460592	0.916019	1.20654
C16	−0.527782	0.957777	1.17699
C17	−0.498181	0.956611	1.12775
C18	−0.164783	0.783062	1.14485
C19	−0.20584	0.715978	1.15806
C20	−0.138735	0.673367	1.18765
C21	−0.031144	0.697135	1.20241
C22	0.016144	0.764377	1.18907
C23	−0.052069	0.807828	1.16021
C24	0.128126	0.789366	1.20362
C25	0.17194	0.854895	1.19024
C26	0.104647	0.898215	1.16172
C27	−0.004516	0.875387	1.14721
C28	−0.342095	0.62121	1.13585
C29	−0.474219	0.607185	1.1291
C30	−0.508761	0.559732	1.09475
C31	−0.632435	0.54382	1.09266
C32	−0.723122	0.574224	1.12537
C33	−0.69069	0.621032	1.15999
C34	−0.567128	0.637183	1.16158
Cl1	−0.018946	0.631683	1.06016
Cl2	−0.400138	0.521559	1.05228
N1	−0.112203	0.783613	1.04408
N2	−0.316685	0.690734	1.14385
H1	−0.819302	0.561126	1.12359
H2	−0.656664	0.507653	1.06526
H3	−0.761035	0.644691	1.18573
H4	−0.540684	0.673166	1.18877
H5	−0.419158	0.944711	1.03265
H6	−0.250766	0.868397	0.995773
H7	−0.602355	0.990849	1.1933
H8	−0.483763	0.917428	1.2455
H9	−0.548892	0.988715	1.10459
H10	−0.31409	0.842238	1.20953
H11	−0.172823	0.621439	1.19748
H12	0.019628	0.663931	1.22486
H13	−0.055875	0.909088	1.12535
H14	0.139426	0.950083	1.15129
H15	0.178933	0.755461	1.22562
H16	0.258064	0.873535	1.20155
H17	−0.3726	0.726827	1.1311
H18	−0.069503	0.757066	1.06882
H19	0.095003	0.793391	0.926608
H20	0.293874	0.7326	0.901169
H21	0.209852	0.586105	1.01767
H22	0.352045	0.628364	0.947616
O1	−0.116215	0.797027	0.962642
O2	−0.267841	0.573883	1.13763

(95)

Crystal data

Triclinic, P1	α = 102.8°
a = 13.0 Å	β = 80.1°
b = 11.4 Å	γ = 73.8°
c = 10.8 Å	V = 1454.69 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.888967	0.312836	0.522175
C2	0.865658	0.223397	0.580878
C3	0.872427	0.105852	0.502858
C4	0.902941	0.074895	0.366119
C5	0.926353	0.166215	0.308918
C6	0.918826	0.28455	0.386376
C7	0.91681	−0.056134	0.285869
C8	0.828138	−0.217626	0.246887
C9	0.738238	−0.231272	0.199857
C10	0.743766	−0.355486	0.127139
C11	0.840006	−0.46234	0.10653
C12	0.928912	−0.443047	0.158164
C13	0.92371	−0.324542	0.225674
C14	0.656498	−0.376025	0.072022
C15	0.663997	−0.495472	0.001997
C16	0.758794	−0.601017	−0.016676
C17	0.845034	−0.584263	0.034579
C18	0.636245	−0.122158	0.218877
C19	0.538821	−0.108587	0.307715
C20	0.439357	−0.009882	0.320004
C21	0.438498	0.072420	0.245166
C22	0.534743	0.062436	0.153896
C23	0.634724	−0.037020	0.139957
C24	0.534297	0.147141	0.076038
C25	0.628858	0.134717	−0.012514
C26	0.727971	0.036173	−0.026866
C27	0.731006	−0.047676	0.047003
C28	0.461899	−0.18872	0.485593
C29	0.486003	−0.289641	0.556827
C30	0.587181	−0.37033	0.563535
C31	0.591434	−0.456305	0.637497
C32	0.494315	−0.463836	0.706905
C33	0.392649	−0.384158	0.703263
C34	0.389572	−0.29863	0.629888
Cl1	0.961604	0.137687	0.140177
Cl2	0.715534	−0.368049	0.484139
N1	0.828609	−0.098277	0.317166
N2	0.542643	−0.19478	0.382808
H1	0.498591	−0.531418	0.763969
H2	0.671588	−0.516435	0.640181
H3	0.31597	−0.388388	0.75765
H4	0.311563	−0.23427	0.626666
H5	1.00229	−0.524224	0.143095
H6	0.99243	−0.310161	0.263727
H7	0.763518	−0.694921	−0.071969
H8	0.596265	−0.508573	−0.039718
H9	0.919023	−0.664489	0.020293
H10	0.583441	−0.295547	0.084664
H11	0.365317	−0.001190	0.389635
H12	0.36178	0.147531	0.255804
H13	0.807733	−0.123131	0.034871
H14	0.802726	0.026580	−0.096922
H15	0.457292	0.222364	0.087964
H16	0.627783	0.200281	−0.071626
H17	0.61705	−0.263071	0.363569
H18	0.754051	−0.030391	0.36078
H19	0.854995	0.034998	0.547715
H20	0.84254	0.244726	0.686806
H21	0.936326	0.353836	0.339345
H22	0.883846	0.405237	0.581728
O1	1.0023	−0.121296	0.204006
O2	0.369635	−0.108319	0.521011

(96)

Crystal data

Monoclinic, Cc	c = 19.6 Å
a = 11.3 Å	β = 57.8°
b = 14.9 Å	V = 2802.06 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.017706	0.323862	0.997106
C2	−0.054515	0.30344	0.959873
C3	−0.17276	0.351998	0.979718
C4	−0.224534	0.421719	1.03674
C5	−0.148856	0.441013	1.07293
C6	−0.029495	0.392718	1.05331
C7	−0.354123	0.465228	1.04718
C8	−0.537071	0.580113	1.12475
C9	−0.580327	0.644544	1.18543
C10	−0.690926	0.704655	1.2026
C11	−0.755428	0.698947	1.15706
C12	−0.707967	0.632648	1.09626
C13	−0.602772	0.574413	1.08023
C14	−0.740382	0.770326	1.26445
C15	−0.847021	0.827284	1.27966
C16	−0.910101	0.82178	1.23422
C17	−0.865006	0.758755	1.17423
C18	−0.516621	0.647833	1.23517
C19	−0.56826	0.590336	1.30136
C20	−0.51317	0.592889	1.35151
C21	−0.410413	0.653175	1.33571
C22	−0.355915	0.71352	1.26992
C23	−0.409842	0.710608	1.21879
C24	−0.2499	0.77613	1.25345
C25	−0.198713	0.833772	1.18912
C26	−0.251835	0.830905	1.1384
C27	−0.354563	0.770917	1.15268
C28	−0.767942	0.487649	1.38751
C29	−0.893584	0.45087	1.38984
C30	−0.970418	0.377696	1.43875
C31	−1.09106	0.348737	1.44315
C32	−1.13885	0.392608	1.39995
C33	−1.06569	0.465845	1.35187
C34	−0.945271	0.494176	1.34746
Cl1	−0.192558	0.526736	1.14323
Cl2	−0.917652	0.31563	1.49272
N1	−0.428425	0.52246	1.1108
N2	−0.676304	0.531861	1.31694
H1	−1.23338	0.369489	1.40426
H2	−1.14652	0.291276	1.48074
H3	−1.10247	0.50156	1.31846
H4	−0.893283	0.554017	1.31247
H5	−0.757157	0.627827	1.06164
H6	−0.567242	0.523901	1.03373
H7	−0.994162	0.867391	1.24691
H8	−0.883249	0.877124	1.32719
H9	−0.912748	0.753714	1.13883
H10	−0.692331	0.775042	1.29958
H11	−0.555322	0.547451	1.40226
H12	−0.36903	0.654988	1.37453
H13	−0.394899	0.768968	1.11342
H14	−0.210859	0.876584	1.08751
H15	−0.209796	0.777605	1.29291
H16	−0.117423	0.881544	1.17702
H17	−0.697462	0.529972	1.27304
H18	−0.391403	0.533806	1.14699
H19	−0.230491	0.338005	0.951188
H20	−0.018948	0.249979	0.915546
H21	0.025760	0.410228	1.08264
H22	0.110739	0.286772	0.982546
O1	−0.387873	0.447094	0.999049
O2	−0.752078	0.480663	1.44397

(97)

Crystal data

Orthorhombic, Pbca	c = 19.1 Å
a = 27.4 Å	V = 5583.07 Å^3
b = 10.7 Å

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.279232	0.057204	0.250185
C2	0.236978	0.075165	0.210942
C3	0.235414	0.170358	0.161712
C4	0.275465	0.248794	0.148827
C5	0.317249	0.230704	0.190241
C6	0.31904	0.135479	0.240145
C7	0.265828	0.347355	0.093812
C8	0.308085	0.477772	0.004005
C9	0.351756	0.487316	−0.033264
C10	0.356645	0.579303	−0.086846
C11	0.316779	0.661252	−0.101697
C12	0.273161	0.647701	−0.062660
C13	0.268497	0.559063	−0.011244
C14	0.400245	0.592873	−0.126462
C15	0.404122	0.683247	−0.177411
C16	0.364719	0.764434	−0.191735
C17	0.321978	0.753095	−0.154645
C18	0.393266	0.403229	−0.014754
C19	0.429323	0.445347	0.030581
C20	0.467581	0.364971	0.052531
C21	0.469025	0.243635	0.029876
C22	0.432894	0.19563	−0.015913
C23	0.394537	0.276352	−0.038559
C24	0.433775	0.070073	−0.039535
C25	0.398257	0.025415	−0.083735
C26	0.360321	0.105168	−0.106287
C27	0.358513	0.227578	−0.084426
C28	0.440616	0.606345	0.121357
C29	0.442264	0.745693	0.131441
C30	0.481347	0.803521	0.166016
C31	0.481275	0.93211	0.177668
C32	0.441944	1.00438	0.155681
C33	0.402752	0.948623	0.121462
C34	0.403233	0.820396	0.109459
Cl1	0.368498	0.326997	0.185717
Cl2	0.53228	0.719647	0.192818
N1	0.30582	0.38974	0.058095
N2	0.428651	0.569935	0.054646
H1	0.442146	1.10449	0.165411
H2	0.512237	0.974666	0.203899
H3	0.371829	1.00434	0.104422
H4	0.372238	0.776155	0.083880
H5	0.242726	0.7098	−0.073928
H6	0.234969	0.548387	0.018102
H7	0.368279	0.835339	−0.232192
H8	0.437742	0.691907	−0.20721
H9	0.291313	0.814755	−0.165428
H10	0.430471	0.529569	−0.116375
H11	0.494892	0.400769	0.088336
H12	0.498307	0.182244	0.047045
H13	0.329381	0.288776	−0.102126
H14	0.332368	0.069463	−0.141368
H15	0.463198	0.009541	−0.021867
H16	0.399269	−0.071113	−0.10148
H17	0.41921	0.636598	0.019632
H18	0.338412	0.351715	0.071064
H19	0.202704	0.187908	0.13118
H20	0.205336	0.015694	0.218879
H21	0.351888	0.124721	0.271319
H22	0.28122	−0.016672	0.289173
O1	0.223989	0.379837	0.080984
O2	0.448719	0.533251	0.16896

(98)

Crystal data

Triclinic, P1	α = 96.2°
a = 11.2 Å	β = 63.6°
b = 12.7 Å	γ = 100.6°
c = 11.3 Å	V = 1420.52 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.71373	0.88224	0.154545
C2	0.777364	0.901658	0.237501
C3	0.912993	0.893748	0.187536
C4	0.990772	0.866326	0.055263
C5	0.924034	0.848571	−0.026435
C6	0.787478	0.856252	0.022726
C7	1.13738	0.864916	0.021974
C8	1.35302	0.819858	−0.15762
C9	1.40988	0.77055	−0.281858
C10	1.55336	0.777676	−0.351044
C11	1.6366	0.837279	−0.293847
C12	1.57388	0.887154	−0.168485
C13	1.43661	0.879053	−0.101258
C14	1.6171	0.726755	−0.476185
C15	1.75514	0.735111	−0.540609
C16	1.83713	0.79459	−0.483941
C17	1.77855	0.844457	−0.362849
C18	1.32381	0.708338	−0.342611
C19	1.26054	0.604427	−0.304613
C20	1.17915	0.545016	−0.363115
C21	1.16309	0.58931	−0.458812
C22	1.22611	0.694153	−0.502146
C23	1.30755	0.754221	−0.443353
C24	1.21001	0.740574	−0.601211
C25	1.27154	0.842676	−0.641197
C26	1.35166	0.902586	−0.582813
C27	1.36921	0.859723	−0.486473
C28	1.20632	0.470788	−0.136115
C29	1.25845	0.442149	−0.043916
C30	1.38199	0.406052	−0.085561
C31	1.42189	0.376784	0.004828
C32	1.33801	0.383997	0.138667
C33	1.2141	0.419122	0.182111
C34	1.17473	0.447031	0.091070
Cl1	1.00375	0.819176	−0.195146
Cl2	1.4893	0.394524	−0.252489
N1	1.21207	0.813198	−0.092415
N2	1.28082	0.558551	−0.209286
H1	1.36963	0.361501	0.208934
H2	1.51796	0.348367	−0.030499
H3	1.14813	0.424312	0.286582
H4	1.07744	0.472808	0.123235
H5	1.63693	0.932712	−0.124568
H6	1.38931	0.916531	−0.004989
H7	1.94612	0.800528	−0.536166
H8	1.80172	0.695409	−0.636244
H9	1.84029	0.890296	−0.317698
H10	1.55512	0.680805	−0.520748
H11	1.1298	0.465232	−0.329494
H12	1.10081	0.543212	−0.503204
H13	1.43084	0.906514	−0.442019
H14	1.39983	0.983498	−0.614271
H15	1.14769	0.693529	−0.645004
H16	1.25861	0.877555	−0.717302
H17	1.35673	0.598438	−0.188928
H18	1.16355	0.777172	−0.146473
H19	0.965351	0.909554	0.249814
H20	0.721645	0.922843	0.340734
H21	0.740431	0.842116	−0.044156
H22	0.60742	0.887843	0.191456
O1	1.18158	0.908338	0.099133
O2	1.104	0.419874	−0.138651

(99)

Crystal data

Monoclinic, C2/c	c = 29.7 Å
a = 18.6 Å	β = 71.7°
b = 11.0 Å	V = 5768.38 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.183657	0.730988	0.37384
C2	0.201793	0.637709	0.340621
C3	0.255908	0.552024	0.342262
C4	0.294546	0.560259	0.37568
C5	0.275847	0.65537	0.408631
C6	0.220233	0.739504	0.407998
C7	0.358675	0.473914	0.372113
C8	0.394138	0.260606	0.348641
C9	0.371313	0.140876	0.358848
C10	0.423633	0.044789	0.339369
C11	0.498638	0.073430	0.310109
C12	0.518915	0.197136	0.300708
C13	0.46859	0.288824	0.319108
C14	0.40361	−0.079336	0.34831
C15	0.455302	−0.169769	0.329437
C16	0.52949	−0.14118	0.300619
C17	0.550485	−0.021834	0.291207
C18	0.292393	0.112443	0.388929
C19	0.274736	0.098547	0.437771
C20	0.199497	0.070371	0.466005
C21	0.143584	0.058055	0.445361
C22	0.158306	0.073040	0.39606
C23	0.233945	0.100167	0.367403
C24	0.100476	0.062027	0.374613
C25	0.116186	0.076984	0.326666
C26	0.190981	0.103248	0.298162
C27	0.248427	0.114363	0.317882
C28	0.326891	0.128266	0.504766
C29	0.400839	0.137723	0.515497
C30	0.464913	0.206173	0.491418
C31	0.529289	0.205729	0.505989
C32	0.530523	0.136849	0.544867
C33	0.466899	0.070006	0.569862
C34	0.402884	0.071865	0.555376
Cl1	0.318855	0.66922	0.45238
Cl2	0.466331	0.301158	0.444275
N1	0.341874	0.354467	0.365836
N2	0.332654	0.115899	0.457942
H1	0.581067	0.136771	0.555839
H2	0.577699	0.260655	0.486845
H3	0.467097	0.017200	0.600651
H4	0.352066	0.022434	0.574744
H5	0.575932	0.218981	0.278242
H6	0.485027	0.383018	0.312269
H7	0.569716	−0.213621	0.28594
H8	0.438865	−0.264281	0.336728
H9	0.607443	0.001451	0.269021
H10	0.346568	−0.10201	0.37036
H11	0.187645	0.061484	0.503837
H12	0.086115	0.037002	0.467312
H13	0.305937	0.133483	0.295652
H14	0.203314	0.114243	0.260192
H15	0.043173	0.041412	0.396966
H16	0.071400	0.068340	0.310568
H17	0.384558	0.130982	0.434333
H18	0.286547	0.330768	0.378595
H19	0.270441	0.478621	0.316559
H20	0.173427	0.630766	0.313885
H21	0.206084	0.811254	0.434327
H22	0.140921	0.797883	0.373324
O1	0.421311	0.50938	0.371069
O2	0.267423	0.121859	0.537341

(100)

Crystal data

Triclinic, P1	α = 90.1°
a = 11.0 Å	β = 75.8°
b = 11.5 Å	γ = 82.1°
c = 11.7 Å	V = 1414.12 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.388808	0.344646	0.594955
C2	0.474405	0.344043	0.665216
C3	0.494823	0.44966	0.710364
C4	0.430872	0.557354	0.686682
C5	0.345534	0.556008	0.615044
C6	0.32497	0.450527	0.569316
C7	0.449819	0.668487	0.743703
C8	0.604319	0.755841	0.821797
C9	0.709998	0.81183	0.784076
C10	0.743989	0.887942	0.864686
C11	0.666383	0.90774	0.982302
C12	0.5577	0.850172	1.01647
C13	0.527517	0.776266	0.939144
C14	0.852457	0.946077	0.831474
C15	0.882554	1.01927	0.910572
C16	0.805888	1.03823	1.02694
C17	0.699944	0.98349	1.06162
C18	0.792376	0.791518	0.661765
C19	0.894982	0.703517	0.632944
C20	0.973871	0.687821	0.516821
C21	0.951017	0.760631	0.429414
C22	0.847473	0.852469	0.453907
C23	0.76719	0.868006	0.570856
C24	0.821449	0.928871	0.36501
C25	0.719999	1.01684	0.390089
C26	0.640042	1.03196	0.50546
C27	0.662959	0.959509	0.593664
C28	0.872582	0.529187	0.752102
C29	0.924067	0.455517	0.840413
C30	0.844752	0.41936	0.943232
C31	0.894361	0.344373	1.01927
C32	1.02343	0.303311	0.992427
C33	1.10347	0.337627	0.890187
C34	1.05351	0.413437	0.815194
Cl1	0.265604	0.684623	0.575448
Cl2	0.683723	0.470097	0.982464
N1	0.572391	0.675256	0.747052
N2	0.92806	0.626643	0.720083
H1	1.06107	0.244303	1.052
H2	0.831265	0.318768	1.09919
H3	1.20414	0.305301	0.868631
H4	1.11491	0.439613	0.734292
H5	0.498671	0.864873	1.10618
H6	0.444065	0.732888	0.965504
H7	0.830602	1.09623	1.08865
H8	0.965868	1.0632	0.8831
H9	0.639886	0.997594	1.151
H10	0.911491	0.932898	0.741752
H11	1.05251	0.61661	0.498996
H12	1.01177	0.748484	0.340253
H13	0.600583	0.970798	0.681975
H14	0.559356	1.10115	0.5245
H15	0.883241	0.91611	0.2763
H16	0.700664	1.07472	0.321185
H17	0.990459	0.648606	0.764239
H18	0.643988	0.613997	0.701981
H19	0.562305	0.449265	0.764634
H20	0.525085	0.261835	0.685267
H21	0.259119	0.45247	0.513403
H22	0.371762	0.262816	0.559081
O1	0.361681	0.744692	0.786751
O2	0.790387	0.499066	0.708759

(101)

Crystal data

Monoclinic, P21/c	c = 8.9 Å
a = 15.4 Å	β = 85.8°
b = 20.3 Å	V = 2767.03 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.792158	0.139156	0.48456
C2	0.829841	0.095517	0.378266
C3	0.793218	0.087805	0.24109
C4	0.719415	0.123508	0.207021
C5	0.682289	0.167	0.315902
C6	0.71805	0.174569	0.453976
C7	0.68725	0.119446	0.051978
C8	0.650898	0.042627	−0.145958
C9	0.684268	−0.014804	−0.212476
C10	0.668001	−0.029312	−0.365318
C11	0.618254	0.015725	−0.447399
C12	0.586497	0.074068	−0.374956
C13	0.60209	0.087573	−0.228781
C14	0.70106	−0.086989	−0.439522
C15	0.684959	−0.099434	−0.586715
C16	0.635123	−0.055067	−0.667303
C17	0.602603	0.001366	−0.598737
C18	0.740241	−0.059753	−0.128665
C19	0.828016	−0.045430	−0.117548
C20	0.88149	−0.088940	−0.039531
C21	0.847248	−0.145647	0.023912
C22	0.758852	−0.162948	0.013596
C23	0.704748	−0.119366	−0.064031
C24	0.72314	−0.221874	0.077457
C25	0.637106	−0.23749	0.065865
C26	0.583239	−0.194353	−0.010298
C27	0.615951	−0.136781	−0.073279
C28	0.948848	0.030474	−0.208375
C29	0.960388	0.102159	−0.248215
C30	1.02083	0.124628	−0.362169
C31	1.03323	0.191774	−0.388511
C32	0.985947	0.237792	−0.300077
C33	0.925953	0.216752	−0.185801
C34	0.913804	0.149582	−0.160899
Cl1	0.588816	0.211247	0.28433
Cl2	1.07998	0.069662	−0.479192
N1	0.664579	0.057543	0.005104
N2	0.862666	0.012204	−0.184913
H1	0.996112	0.290105	−0.321469
H2	1.07975	0.207426	−0.478897
H3	0.888152	0.252008	−0.116449
H4	0.86721	0.133451	−0.071042
H5	0.548856	0.108567	−0.437533
H6	0.577904	0.132365	−0.174426
H7	0.622843	−0.065603	−0.783521
H8	0.710908	−0.143856	−0.641632
H9	0.564441	0.036094	−0.659804
H10	0.739525	−0.121332	−0.378379
H11	0.949796	−0.077140	−0.035531
H12	0.888897	−0.178672	0.082767
H13	0.574003	−0.103967	−0.131743
H14	0.515176	−0.206832	−0.019108
H15	0.765376	−0.254575	0.135981
H16	0.61031	−0.282824	0.115122
H17	0.818796	0.042136	−0.230071
H18	0.681123	0.020468	0.073611
H19	0.822976	0.053996	0.157387
H20	0.887609	0.067688	0.401411
H21	0.687455	0.208213	0.536603
H22	0.819995	0.145686	0.592224
O1	0.685099	0.168796	−0.026042
O2	1.01031	−0.005721	−0.190287

(102)

Crystal data

Triclinic, P1	α = 95.0°
a = 11.6 Å	β = 92.0°
b = 11.2 Å	γ = 68.8°
c = 11.6 Å	V = 1385.8 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.51621	0.783837	0.889913
C2	0.529113	0.858006	0.804128
C3	0.607026	0.927631	0.82291
C4	0.674804	0.923677	0.92628
C5	0.660366	0.848327	1.01187
C6	0.58159	0.77917	0.99357
C7	0.757161	1.00159	0.944008
C8	0.767894	1.20699	0.880311
C9	0.715759	1.29885	0.799646
C10	0.766489	1.39576	0.786708
C11	0.870445	1.39764	0.856188
C12	0.921432	1.30128	0.934782
C13	0.872698	1.20794	0.947239
C14	0.718565	1.4902	0.705204
C15	0.769787	1.58217	0.694707
C16	0.871615	1.58476	0.764468
C17	0.920785	1.49404	0.843259
C18	0.615848	1.28361	0.721126
C19	0.647143	1.1809	0.635959
C20	0.554914	1.15711	0.563943
C21	0.433137	1.23539	0.578099
C22	0.396504	1.34099	0.663376
C23	0.489	1.36533	0.736339
C24	0.27076	1.42208	0.678886
C25	0.237056	1.52271	0.763326
C26	0.328248	1.54614	0.836281
C27	0.451079	1.46958	0.823296
C28	0.81876	0.970991	0.600459
C29	0.957219	0.910774	0.609628
C30	1.02615	0.803295	0.53638
C31	1.15323	0.742928	0.552203
C32	1.21336	0.787308	0.642688
C33	1.14667	0.892762	0.717049
C34	1.02005	0.953418	0.700111
Cl1	0.734056	0.840454	1.14586
Cl2	0.958807	0.744691	0.419191
N1	0.712693	1.11604	0.891187
N2	0.772518	1.10321	0.61948
H1	1.31238	0.738789	0.654817
H2	1.20411	0.661195	0.493076
H3	1.1923	0.927286	0.788853
H4	0.968435	1.03316	0.761084
H5	1.00129	1.30202	0.986786
H6	0.911515	1.13451	1.00767
H7	0.910903	1.65827	0.755257
H8	0.731594	1.65378	0.632063
H9	0.999598	1.49453	0.897017
H10	0.640187	1.48903	0.651363
H11	0.582704	1.0761	0.499023
H12	0.362544	1.21711	0.522661
H13	0.520852	1.48798	0.879607
H14	0.300922	1.62548	0.90334
H15	0.20123	1.4028	0.622611
H16	0.140343	1.58424	0.774496
H17	0.834106	1.14609	0.64268
H18	0.62955	1.13647	0.851202
H19	0.620478	0.979324	0.752363
H20	0.479971	0.861062	0.722128
H21	0.571851	0.722466	1.06165
H22	0.455548	0.728935	0.876549
O1	0.853617	0.967013	0.999218
O2	0.752708	0.907425	0.582397

(103)

Crystal data

Monoclinic, A2/n	c = 18.4 Å
a = 28.8 Å	β = 82.1°
b = 11.1 Å	V = 5827.25 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.045103	0.853122	0.550774
C2	0.067702	0.927246	0.495939
C3	0.052358	0.929824	0.427986
C4	0.014014	0.860884	0.413071
C5	−0.007576	0.785061	0.468504
C6	0.007817	0.781366	0.536851
C7	0.002931	0.874415	0.335945
C8	−0.063450	0.890461	0.262876
C9	−0.111781	0.87722	0.266783
C10	−0.133378	0.892228	0.202258
C11	−0.105206	0.920585	0.134578
C12	−0.056369	0.934677	0.133797
C13	−0.035643	0.92079	0.19573
C14	−0.18244	0.879486	0.202873
C15	−0.202257	0.893313	0.139799
C16	−0.174275	0.920838	0.072894
C17	−0.12676	0.934314	0.070607
C18	−0.140913	0.849267	0.337996
C19	−0.149684	0.72994	0.359135
C20	−0.176972	0.702257	0.427168
C21	−0.194522	0.793183	0.473135
C22	−0.186209	0.916199	0.454624
C23	−0.159143	0.944456	0.386118
C24	−0.203933	1.01109	0.501972
C25	−0.195404	1.12975	0.482745
C26	−0.168675	1.15807	0.414941
C27	−0.151046	1.06795	0.367799
C28	−0.12425	0.520005	0.330701
C29	−0.116439	0.429765	0.269296
C30	−0.14324	0.417461	0.211935
C31	−0.134479	0.324198	0.161123
C32	−0.098820	0.241943	0.167091
C33	−0.072284	0.251304	0.22447
C34	−0.081654	0.343429	0.275286
Cl1	−0.052752	0.68678	0.454686
Cl2	−0.189497	0.51459	0.20146
N1	−0.043435	0.876353	0.327376
N2	−0.132368	0.636615	0.311567
H1	−0.092133	0.169877	0.127052
H2	−0.155992	0.316624	0.11752
H3	−0.044694	0.186514	0.229835
H4	−0.062324	0.351092	0.321567
H5	−0.034906	0.957285	0.082433
H6	0.001714	0.930831	0.194828
H7	−0.190438	0.931473	0.023476
H8	−0.239858	0.883167	0.141423
H9	−0.104845	0.955828	0.019458
H10	−0.204208	0.858796	0.254193
H11	−0.182929	0.608558	0.442412
H12	−0.215347	0.771174	0.525132
H13	−0.130644	1.09037	0.315609
H14	−0.162064	1.25205	0.399862
H15	−0.224496	0.98801	0.554021
H16	−0.20917	1.20188	0.519478
H17	−0.126209	0.657516	0.257768
H18	−0.066619	0.858763	0.372508
H19	0.069893	0.98499	0.383875
H20	0.097260	0.982485	0.50605
H21	−0.009481	0.720993	0.578381
H22	0.056729	0.849782	0.604278
O1	0.035108	0.888949	0.286184
O2	−0.12275	0.487039	0.39357

(104)

Crystal data

Triclinic, P1	α = 95.0°
a = 11.6 Å	β = 92.1°
b = 11.2 Å	γ = 68.7°
c = 11.6 Å	V = 1386.42 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.516556	0.783643	0.390559
C2	0.529557	0.857522	0.304691
C3	0.607389	0.927233	0.323421
C4	0.674989	0.923696	0.426831
C5	0.660429	0.848649	0.512518
C6	0.58175	0.779378	0.494243
C7	0.7571	1.00187	0.444571
C8	0.768083	1.20675	0.380195
C9	0.715835	1.29869	0.299623
C10	0.766508	1.39561	0.286758
C11	0.870528	1.39748	0.356237
C12	0.921633	1.30106	0.434737
C13	0.872982	1.20768	0.447092
C14	0.718453	1.49012	0.20534
C15	0.769617	1.58211	0.194922
C16	0.871514	1.58467	0.264681
C17	0.920809	1.49391	0.343396
C18	0.615793	1.28363	0.221125
C19	0.646922	1.18109	0.135922
C20	0.55447	1.15757	0.064001
C21	0.432629	1.23599	0.078275
C22	0.396152	1.34145	0.163598
C23	0.488872	1.36551	0.236484
C24	0.270336	1.42267	0.179212
C25	0.236773	1.52316	0.263687
C26	0.328186	1.5463	0.336562
C27	0.451091	1.46961	0.323475
C28	0.818494	0.971021	0.100511
C29	0.957099	0.910595	0.109399
C30	1.02594	0.803231	0.036062
C31	1.15316	0.742702	0.051707
C32	1.21352	0.786799	0.142129
C33	1.14693	0.892128	0.216598
C34	1.02015	0.952952	0.199827
Cl1	0.733813	0.841228	0.646564
Cl2	0.958232	0.744996	−0.080998
N1	0.712982	1.11569	0.390737
N2	0.772378	1.10327	0.119349
H1	1.31266	0.738158	0.154123
H2	1.20397	0.661069	−0.007497
H3	1.19274	0.926428	0.288344
H4	0.9686	1.03262	0.260845
H5	1.00155	1.30175	0.486746
H6	0.911907	1.13423	0.507473
H7	0.910753	1.65821	0.255533
H8	0.731321	1.65376	0.132343
H9	0.999675	1.49437	0.397157
H10	0.640019	1.48898	0.1515
H11	0.58214	1.07666	−0.000944
H12	0.361855	1.21793	0.022912
H13	0.521026	1.4878	0.379731
H14	0.300974	1.62554	0.403647
H15	0.200637	1.40361	0.122993
H16	0.140004	1.58479	0.274943
H17	0.834116	1.14601	0.142399
H18	0.630025	1.13597	0.350278
H19	0.620955	0.978614	0.252785
H20	0.480576	0.860264	0.222664
H21	0.57194	0.722904	0.562386
H22	0.455966	0.728664	0.37724
O1	0.853112	0.967972	0.500626
O2	0.752274	0.907611	0.082717

(105)

Crystal data

Triclinic, P1	α = 64.8°
a = 14.7 Å	β = 90°
b = 10.7 Å	γ = 83.6°
c = 10.5 Å	V = 1474.44 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.028357	0.142706	0.751239
C2	0.112509	0.138034	0.691367
C3	0.121946	0.227825	0.55131
C4	0.048046	0.322445	0.468185
C5	−0.036219	0.325431	0.530441
C6	−0.045814	0.236588	0.671081
C7	0.060655	0.411962	0.315159
C8	0.187323	0.527145	0.16762
C9	0.277814	0.553203	0.174143
C10	0.326567	0.607676	0.048083
C11	0.281281	0.638245	−0.083919
C12	0.189131	0.611226	−0.085237
C13	0.142914	0.556937	0.03594
C14	0.419885	0.631114	0.049307
C15	0.465077	0.68348	−0.073674
C16	0.419708	0.715354	−0.20425
C17	0.329694	0.692788	−0.208746
C18	0.324383	0.518441	0.313425
C19	0.332025	0.62401	0.356596
C20	0.373678	0.592006	0.490774
C21	0.404692	0.456706	0.580348
C22	0.397207	0.345608	0.542633
C23	0.357336	0.377343	0.406905
C24	0.427978	0.205006	0.635238
C25	0.420389	0.098960	0.595963
C26	0.382038	0.130068	0.460997
C27	0.351518	0.265546	0.368688
C28	0.276859	0.872075	0.299872
C29	0.236461	1.00638	0.179722
C30	0.273226	1.07072	0.047689
C31	0.230182	1.1967	−0.054810
C32	0.149307	1.25915	−0.026535
C33	0.111956	1.19717	0.104622
C34	0.155882	1.07264	0.206607
Cl1	−0.130752	0.442913	0.438133
Cl2	0.37548	0.999645	0.006493
N1	0.141763	0.470107	0.292841
N2	0.297746	0.761735	0.266138
H1	0.115905	1.35697	−0.107184
H2	0.260783	1.24488	−0.155732
H3	0.049068	1.24606	0.127426
H4	0.129083	1.02373	0.310503
H5	0.154446	0.63423	−0.18556
H6	0.072480	0.53644	0.034291
H7	0.456272	0.756999	−0.300611
H8	0.536559	0.700219	−0.070361
H9	0.294118	0.715989	−0.308495
H10	0.455465	0.606277	0.149329
H11	0.378188	0.676011	0.521406
H12	0.435732	0.433393	0.68315
H13	0.322781	0.288851	0.264653
H14	0.377053	0.046197	0.429534
H15	0.458013	0.182716	0.738386
H16	0.444358	−0.008505	0.667743
H17	0.282199	0.778814	0.165807
H18	0.178363	0.456278	0.380366
H19	0.187347	0.22223	0.50407
H20	0.170816	0.065037	0.752896
H21	−0.111601	0.242243	0.716808
H22	0.019946	0.073534	0.860697
O1	0.004692	0.427317	0.222575
O2	0.28388	0.865251	0.418472

(106)

Crystal data

Triclinic, P1	α = 62.2°
a = 13.1 Å	β = 59.4°
b = 12.1 Å	γ = 115.6°
c = 24.2 Å	V = 1393.77 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.557137	0.374496	0.745368
C2	0.391881	0.321743	0.798349
C3	0.19695	0.135122	0.858066
C4	0.165501	0.002737	0.86308
C5	0.333117	0.057946	0.809883
C6	0.526839	0.241488	0.752006
C7	−0.057020	−0.199154	0.933569
C8	−0.193785	−0.387643	0.920948
C9	−0.117474	−0.379617	0.850488
C10	−0.297173	−0.575083	0.903942
C11	−0.551923	−0.776512	1.02894
C12	−0.619354	−0.775294	1.09626
C13	−0.44729	−0.586991	1.04454
C14	−0.230459	−0.575586	0.83597
C15	−0.40664	−0.7654	0.889423
C16	−0.658596	−0.964847	1.01337
C17	−0.728956	−0.969464	1.08139
C18	0.149042	−0.166521	0.71772
C19	0.305339	0.067591	0.59734
C20	0.558766	0.273366	0.468051
C21	0.651023	0.24181	0.460246
C22	0.499198	0.006446	0.578924
C23	0.245039	−0.200231	0.708868
C24	0.592296	−0.028967	0.572056
C25	0.441137	−0.259391	0.688713
C26	0.189243	−0.464604	0.817584
C27	0.093412	−0.43615	0.827577
C28	0.338534	0.324148	0.507537
C29	0.179436	0.28645	0.54267
C30	−0.002833	0.117235	0.590894
C31	−0.138926	0.098909	0.620197
C32	−0.095976	0.247723	0.602877
C33	0.085423	0.418136	0.554325
C34	0.222006	0.437387	0.523925
Cl1	0.302285	−0.1071	0.818713
Cl2	−0.062693	−0.070053	0.611379
N1	−0.015296	−0.193237	0.866707
N2	0.208609	0.096618	0.604887
H1	−0.203862	0.231103	0.626658
H2	−0.276928	−0.031509	0.655878
H3	0.120668	0.535953	0.539851
H4	0.367424	0.57191	0.483709
H5	−0.812967	−0.927423	1.19108
H6	−0.499768	−0.586877	1.09635
H7	−0.795725	−1.11365	1.05438
H8	−0.351404	−0.762063	0.83573
H9	−0.922218	−1.12149	1.17682
H10	−0.037370	−0.423481	0.740714
H11	0.676453	0.454578	0.376973
H12	0.844975	0.40003	0.360888
H13	−0.100306	−0.594398	0.92695
H14	0.070123	−0.646703	0.909679
H15	0.786603	0.130634	0.472167
H16	0.514459	−0.284507	0.682288
H17	0.020980	−0.071128	0.693332
H18	0.1613	−0.054586	0.775758
H19	0.062240	0.086128	0.90313
H20	0.413221	0.423459	0.794504
H21	0.651457	0.277167	0.713278
H22	0.709491	0.51838	0.699355
O1	−0.258676	−0.353925	1.04401
O2	0.561006	0.542115	0.403614

(107)

Crystal data

Triclinic, P1	α = 81.8°
a = 11.1 Å	β = 76.7°
b = 12.5 Å	γ = 76.0°
c = 10.9 Å	V = 1418.66 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.646901	0.059462	0.97059
C2	0.670673	−0.030090	0.898882
C3	0.770401	−0.11942	0.913569
C4	0.847377	−0.121228	0.999485
C5	0.821699	−0.030273	1.0709
C6	0.722516	0.059726	1.05609
C7	0.948356	−0.223353	1.01757
C8	1.1017	−0.362484	0.880491
C9	1.15743	−0.381583	0.754694
C10	1.24094	−0.485469	0.726542
C11	1.26544	−0.569128	0.82756
C12	1.20543	−0.546139	0.953522
C13	1.1257	−0.446265	0.980546
C14	1.3006	−0.509304	0.600282
C15	1.38037	−0.610234	0.576007
C16	1.40465	−0.692716	0.676107
C17	1.34812	−0.672206	0.7992
C18	1.1253	−0.29466	0.650812
C19	1.01496	−0.286255	0.60744
C20	0.979922	−0.202136	0.511464
C21	1.05461	−0.127725	0.461097
C22	1.1678	−0.13252	0.501993
C23	1.20365	−0.217177	0.598037
C24	1.24547	−0.055644	0.450821
C25	1.35437	−0.061590	0.492691
C26	1.38993	−0.145142	0.58792
C27	1.31663	−0.22109	0.639314
C28	0.812048	−0.345609	0.67374
C29	0.757202	−0.445962	0.722766
C30	0.634393	−0.436933	0.796466
C31	0.584763	−0.531389	0.837877
C32	0.65553	−0.635416	0.806073
C33	0.777116	−0.646	0.732981
C34	0.826575	−0.551912	0.692377
Cl1	0.914958	−0.023741	1.17633
Cl2	0.539821	−0.312343	0.846588
N1	1.01852	−0.260668	0.904061
N2	0.941698	−0.365903	0.655375
H1	0.615163	−0.708056	0.838761
H2	0.49025	−0.522243	0.895738
H3	0.832922	−0.726796	0.707018
H4	0.920013	−0.559879	0.631992
H5	1.22362	−0.609849	1.03056
H6	1.0811	−0.428444	1.07703
H7	1.46804	−0.772043	0.655439
H8	1.42552	−0.626684	0.478783
H9	1.36606	−0.735009	0.877145
H10	1.28303	−0.446038	0.522825
H11	0.893179	−0.197276	0.480199
H12	1.02726	−0.063410	0.387718
H13	1.34434	−0.285197	0.712574
H14	1.47603	−0.149343	0.620872
H15	1.21697	0.008503	0.377729
H16	1.41322	−0.002109	0.452913
H17	0.985669	−0.435917	0.700468
H18	1.00676	−0.208447	0.825317
H19	0.787478	−0.189393	0.858057
H20	0.612551	−0.031515	0.831781
H21	0.705579	0.129606	1.11162
H22	0.569436	0.12999	0.960174
O1	0.961579	−0.269158	1.12178
O2	0.74731	−0.253712	0.652178

(108)

Crystal data

Monoclinic, P21/c	c = 8.6 Å
a = 22.0 Å	β = 114.8°
b = 16.3 Å	V = 2805.23 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.928536	0.508017	0.720861
C2	0.88555	0.465291	0.772591
C3	0.874597	0.493542	0.910971
C4	0.906138	0.564358	1.0001
C5	0.949101	0.606653	0.945699
C6	0.960098	0.578821	0.806842
C7	0.895429	0.5907	1.15403
C8	0.808046	0.600758	1.26015
C9	0.758749	0.5495	1.2664
C10	0.738062	0.559128	1.40248
C11	0.768326	0.621026	1.52877
C12	0.818745	0.671148	1.51704
C13	0.838396	0.661523	1.38706
C14	0.689025	0.507763	1.41879
C15	0.670439	0.518064	1.55125
C16	0.699742	0.580102	1.67443
C17	0.747809	0.630264	1.66319
C18	0.728858	0.484066	1.13536
C19	0.663626	0.490629	1.00911
C20	0.635968	0.428439	0.883333
C21	0.67377	0.361887	0.883624
C22	0.740412	0.352461	1.00803
C23	0.768097	0.413978	1.13659
C24	0.779907	0.283936	1.00807
C25	0.844361	0.275689	1.13054
C26	0.871653	0.33584	1.2592
C27	0.834602	0.403015	1.2627
C28	0.561507	0.579416	0.901349
C29	0.538983	0.662024	0.934862
C30	0.567596	0.736812	0.922528
C31	0.54126	0.810796	0.946773
C32	0.485653	0.81055	0.984022
C33	0.45586	0.736761	0.994723
C34	0.482074	0.663473	0.968371
Cl1	0.988228	0.696868	1.04391
Cl2	0.63657	0.740636	0.87256
N1	0.829163	0.593564	1.12771
N2	0.626364	0.560377	1.0071
H1	0.465382	0.868346	1.00338
H2	0.564359	0.867822	0.935341
H3	0.412054	0.736404	1.02231
H4	0.458633	0.605454	0.972286
H5	0.841884	0.718104	1.61352
H6	0.877262	0.699472	1.37883
H7	0.684474	0.587664	1.77826
H8	0.632979	0.477855	1.56159
H9	0.771198	0.677855	1.75804
H10	0.666643	0.459362	1.32558
H11	0.584952	0.435446	0.788544
H12	0.652373	0.314901	0.786171
H13	0.856181	0.448686	1.36265
H14	0.922495	0.329026	1.35666
H15	0.757962	0.237779	0.908981
H16	0.874282	0.222991	1.12933
H17	0.651598	0.603045	1.09618
H18	0.796647	0.569066	1.01577
H19	0.842471	0.458726	0.954144
H20	0.860941	0.409765	0.706733
H21	0.993235	0.613217	0.766835
H22	0.937605	0.48665	0.613006
O1	0.941839	0.606042	1.29061
O2	0.52205	0.533928	0.793697

(109)

Crystal data

Monoclinic, P21	c = 13.2 Å
a = 11.7 Å	β = 125.9°
b = 11.1 Å	V = 1376.09 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.184086	0.99902	0.618583
C2	0.052196	1.01666	0.505537
C3	0.033038	1.11102	0.427643
C4	0.143173	1.18961	0.458745
C5	0.274851	1.17046	0.573327
C6	0.294964	1.07648	0.652827
C7	0.108234	1.28565	0.363557
C8	0.186878	1.37217	0.240212
C9	0.219978	1.49353	0.264411
C10	0.204218	1.56829	0.168001
C11	0.161035	1.51536	0.051548
C12	0.133457	1.38968	0.033245
C13	0.145152	1.32012	0.124907
C14	0.230707	1.6944	0.184555
C15	0.21518	1.76398	0.090724
C16	0.173411	1.71131	−0.023936
C17	0.146896	1.58954	−0.042944
C18	0.278292	1.54709	0.389753
C19	0.188953	1.61028	0.407513
C20	0.242076	1.67161	0.521442
C21	0.382896	1.66483	0.617945
C22	0.47735	1.59688	0.605937
C23	0.424899	1.53749	0.490015
C24	0.622788	1.58707	0.705819
C25	0.713493	1.52249	0.69215
C26	0.662231	1.46556	0.576836
C27	0.521623	1.47314	0.478183
C28	−0.039460	1.71039	0.259914
C29	−0.193019	1.68487	0.159327
C30	−0.301549	1.76174	0.136246
C31	−0.442376	1.73749	0.039590
C32	−0.477494	1.63672	−0.036336
C33	−0.371742	1.55917	−0.015135
C34	−0.231702	1.58342	0.081818
Cl1	0.418885	1.26435	0.624622
Cl2	−0.269394	1.8874	0.228556
N1	0.199642	1.29367	0.332015
N2	0.042440	1.60919	0.310843
H1	−0.587621	1.61912	−0.111726
H2	−0.523624	1.79831	0.025131
H3	−0.397783	1.4802	−0.073891
H4	−0.149604	1.52343	0.096488
H5	0.101597	1.34936	−0.055083
H6	0.121436	1.22411	0.110663
H7	0.161752	1.7675	−0.097180
H8	0.234589	1.86057	0.104802
H9	0.114073	1.54808	−0.13111
H10	0.260962	1.73607	0.271682
H11	0.169138	1.72318	0.530013
H12	0.424015	1.71111	0.705925
H13	0.483022	1.43	0.389356
H14	0.734705	1.41574	0.566026
H15	0.661461	1.63206	0.793927
H16	0.82479	1.51566	0.769545
H17	−0.000915	1.52496	0.288244
H18	0.28539	1.23925	0.377969
H19	−0.069723	1.12731	0.340043
H20	−0.035540	0.957217	0.478108
H21	0.397941	1.06537	0.741435
H22	0.200918	0.92578	0.680912
O1	−0.000785	1.34521	0.313302
O2	0.008991	1.81231	0.290817

(110)

Crystal data

Monoclinic, Cc	c = 16.9 Å
a = 12.4 Å	β = 60.4°
b = 15.6 Å	V = 2844.22 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.006504	0.951199	0.013273
C2	−0.121655	0.959123	0.066579
C3	−0.178051	0.942581	0.159038
C4	−0.109029	0.918874	0.200854
C5	0.020111	0.910704	0.145628
C6	0.077070	0.926742	0.052737
C7	−0.172961	0.902736	0.301298
C8	−0.372555	0.851512	0.428068
C9	−0.49906	0.855489	0.457787
C10	−0.586505	0.842851	0.551836
C11	−0.543002	0.826711	0.614315
C12	−0.413324	0.822025	0.580621
C13	−0.330171	0.833581	0.490454
C14	−0.716679	0.847051	0.585978
C15	−0.798674	0.835974	0.676878
C16	−0.755271	0.819842	0.738448
C17	−0.629886	0.815319	0.707504
C18	−0.544882	0.868325	0.392046
C19	−0.549425	0.95082	0.362389
C20	−0.590266	0.965067	0.298593
C21	−0.627091	0.897068	0.26645
C22	−0.625369	0.812083	0.295115
C23	−0.583849	0.797345	0.359089
C24	−0.662848	0.741622	0.261669
C25	−0.659477	0.659649	0.289795
C26	−0.618087	0.644911	0.352797
C27	−0.581229	0.71186	0.386674
C28	−0.470144	1.09714	0.360405
C29	−0.463859	1.16541	0.421202
C30	−0.441272	1.15605	0.494166
C31	−0.440799	1.22684	0.544131
C32	−0.463119	1.30827	0.52237
C33	−0.484074	1.31932	0.44948
C34	−0.483351	1.24862	0.399693
Cl1	0.115341	0.877054	0.187937
Cl2	−0.40579	1.05774	0.524646
N1	−0.287173	0.863654	0.335886
N2	−0.513889	1.01868	0.398979
H1	−0.462907	1.36287	0.562031
H2	−0.421775	1.21725	0.599545
H3	−0.500405	1.38277	0.431255
H4	−0.497383	1.25546	0.341621
H5	−0.379642	0.808494	0.627689
H6	−0.231154	0.830961	0.465358
H7	−0.821172	0.81108	0.810091
H8	−0.897938	0.839591	0.701617
H9	−0.595183	0.802992	0.754201
H10	−0.750912	0.859298	0.539092
H11	−0.590194	1.02967	0.275398
H12	−0.658631	0.908078	0.21769
H13	−0.549697	0.700049	0.435203
H14	−0.615426	0.579923	0.374734
H15	−0.694349	0.753764	0.213063
H16	−0.688438	0.60606	0.263707
H17	−0.517407	1.00599	0.458826
H18	−0.319331	0.851837	0.292531
H19	−0.277604	0.952795	0.200394
H20	−0.177784	0.978924	0.036814
H21	0.176997	0.91942	0.011957
H22	0.052162	0.963923	−0.059153
O1	−0.127607	0.923791	0.347869
O2	−0.444148	1.1146	0.282605

(111)

Crystal data

Monoclinic, P21/a	c = 10.0 Å
a = 14.4 Å	β = 71.9°
b = 20.8 Å	V = 2851.09 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.302609	0.251021	0.149461
C2	0.370388	0.241482	0.017400
C3	0.395482	0.179485	−0.030671
C4	0.353868	0.125041	0.048053
C5	0.286925	0.136207	0.181802
C6	0.261579	0.198359	0.231717
C7	0.392213	0.062340	−0.025513
C8	0.368505	−0.055651	−0.022910
C9	0.322641	−0.105949	0.064773
C10	0.3498	−0.170811	0.023490
C11	0.422778	−0.18328	−0.107635
C12	0.465897	−0.130597	−0.193964
C13	0.440011	−0.068538	−0.154268
C14	0.306646	−0.223956	0.109306
C15	0.334861	−0.285727	0.067480
C16	0.407085	−0.297862	−0.062324
C17	0.449919	−0.247513	−0.147966
C18	0.24536	−0.093785	0.201224
C19	0.262986	−0.096842	0.329406
C20	0.186378	−0.086683	0.456968
C21	0.093592	−0.074447	0.455092
C22	0.071183	−0.071994	0.327062
C23	0.14786	−0.082086	0.198413
C24	−0.024855	−0.060280	0.324038
C25	−0.045310	−0.058759	0.198916
C26	0.030078	−0.069162	0.071532
C27	0.124149	−0.080455	0.071023
C28	0.377813	−0.148908	0.432701
C29	0.483508	−0.150571	0.424446
C30	0.531261	−0.207908	0.436576
C31	0.626888	−0.207204	0.440638
C32	0.675663	−0.149118	0.435106
C33	0.629327	−0.091638	0.424323
C34	0.534143	−0.092775	0.418997
Cl1	0.232588	0.074783	0.29918
Cl2	0.475431	−0.282004	0.440133
N1	0.339391	0.007632	0.019866
N2	0.357388	−0.109171	0.335386
H1	0.75008	−0.149098	0.43918
H2	0.66246	−0.252398	0.448029
H3	0.666777	−0.046104	0.420611
H4	0.496877	−0.048061	0.412385
H5	0.520923	−0.139942	−0.294501
H6	0.47402	−0.028553	−0.220219
H7	0.428536	−0.346975	−0.093955
H8	0.301236	−0.325645	0.135196
H9	0.505611	−0.256113	−0.248287
H10	0.25101	−0.215297	0.209367
H11	0.202611	−0.089646	0.555368
H12	0.035453	−0.066642	0.553303
H13	0.181393	−0.088763	−0.027651
H14	0.013596	−0.068377	−0.027245
H15	−0.082294	−0.052633	0.423092
H16	−0.119276	−0.049798	0.197692
H17	0.413147	−0.099057	0.247564
H18	0.27967	0.010995	0.105787
H19	0.448894	0.170591	−0.132504
H20	0.403863	0.282157	−0.047732
H21	0.209778	0.204717	0.335873
H22	0.281943	0.299199	0.189351
O1	0.468374	0.063403	−0.12357
O2	0.315535	−0.177802	0.523078

(112)

Crystal data

Triclinic, P1	α = 86.8°
a = 13.9 Å	β = 73.4°
b = 9.4 Å	γ = 94.6°
c = 11.2 Å	V = 1389.36 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.668032	0.694079	0.932916
C2	0.572629	0.665314	1.01915
C3	0.556085	0.558381	1.11572
C4	0.633824	0.478492	1.12744
C5	0.72931	0.509766	1.0409
C6	0.746538	0.616416	0.943471
C7	0.611254	0.362498	1.23313
C8	0.628107	0.320193	1.44717
C9	0.693959	0.348757	1.51782
C10	0.676099	0.270957	1.63739
C11	0.592207	0.164257	1.68141
C12	0.528263	0.13828	1.60488
C13	0.544898	0.21352	1.49123
C14	0.740328	0.295333	1.71437
C15	0.721966	0.21859	1.82833
C16	0.638759	0.113437	1.87161
C17	0.575359	0.087055	1.79925
C18	0.78515	0.454071	1.47109
C19	0.874615	0.409905	1.39684
C20	0.963716	0.506521	1.35583
C21	0.962308	0.644351	1.38868
C22	0.873453	0.694192	1.46463
C23	0.783978	0.59722	1.50728
C24	0.871096	0.836262	1.49998
C25	0.784025	0.881618	1.57459
C26	0.695358	0.785876	1.61704
C27	0.695199	0.647327	1.58438
C28	0.933831	0.22573	1.25225
C29	0.906504	0.075119	1.22675
C30	0.98125	−0.015116	1.17827
C31	0.95542	−0.149968	1.14481
C32	0.854961	−0.195161	1.15707
C33	0.779966	−0.106396	1.20365
C34	0.80596	0.027579	1.23833
Cl1	0.829526	0.41727	1.05408
Cl2	1.10751	0.032932	1.16422
N1	0.643025	0.40169	1.33296
N2	0.876891	0.267961	1.36438
H1	0.835745	−0.300156	1.1297
H2	1.01446	−0.218688	1.10927
H3	0.701572	−0.140207	1.21213
H4	0.747432	0.098172	1.27137
H5	0.464405	0.056856	1.63784
H6	0.496153	0.192269	1.43282
H7	0.625206	0.053686	1.96191
H8	0.772035	0.239158	1.88576
H9	0.511062	0.006194	1.83129
H10	0.80448	0.376095	1.68224
H11	1.03177	0.469401	1.29723
H12	1.03092	0.717483	1.35667
H13	0.626849	0.574008	1.61772
H14	0.626677	0.8221	1.67626
H15	0.93991	0.908907	1.46678
H16	0.783108	0.990825	1.60118
H17	0.82	0.197458	1.41777
H18	0.688564	0.494103	1.32033
H19	0.481739	0.534492	1.18294
H20	0.511273	0.726156	1.01137
H21	0.82134	0.637812	0.877217
H22	0.681741	0.777342	0.856992
O1	0.566231	0.247308	1.22849
O2	0.99943	0.303985	1.17525

(113)

Crystal data

Triclinic, P1	α = 79.0°
a = 13.6 Å	β = 82.3°
b = 10.8 Å	γ = 86.0°
c = 10.2 Å	V = 1453.44 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.143776	0.218509	0.328796
C2	0.14063	0.278754	0.43851
C3	0.132213	0.208142	0.568065
C4	0.127881	0.076969	0.590135
C5	0.13212	0.018164	0.478768
C6	0.139356	0.088135	0.348536
C7	0.11657	0.006372	0.733481
C8	0.215947	−0.136467	0.89418
C9	0.305065	−0.207892	0.903572
C10	0.324051	−0.2826	1.03005
C11	0.251088	−0.284407	1.1448
C12	0.161483	−0.211003	1.12974
C13	0.143654	−0.138792	1.00897
C14	0.413917	−0.356172	1.04591
C15	0.430081	−0.427366	1.16856
C16	0.357626	−0.429107	1.2818
C17	0.269986	−0.358823	1.26972
C18	0.381541	−0.207614	0.7839
C19	0.383858	−0.301504	0.706655
C20	0.457982	−0.3052	0.595197
C21	0.529152	−0.216882	0.564403
C22	0.531208	−0.121	0.640969
C23	0.456524	−0.116687	0.752981
C24	0.605141	−0.030150	0.609998
C25	0.605993	0.061447	0.686348
C26	0.532456	0.065588	0.797474
C27	0.459538	−0.020944	0.830027
C28	0.311391	−0.508338	0.711667
C29	0.237749	−0.59487	0.801511
C30	0.136151	−0.568038	0.834233
C31	0.076243	−0.656772	0.919607
C32	0.117829	−0.773128	0.974333
C33	0.218827	−0.80173	0.942592
C34	0.277697	−0.713365	0.856174
Cl1	0.127135	−0.145004	0.500551
Cl2	0.079263	−0.424819	0.766757
N1	0.200657	−0.061602	0.769895
N2	0.310795	−0.390941	0.743992
H1	0.070792	−0.841649	1.04131
H2	−0.002564	−0.633844	0.941979
H3	0.251453	−0.892795	0.984618
H4	0.356158	−0.734351	0.827813
H5	0.105538	−0.212301	1.2168
H6	0.074837	−0.083292	0.997872
H7	0.371496	−0.485871	1.37807
H8	0.499483	−0.482785	1.17856
H9	0.213529	−0.359102	1.35609
H10	0.470253	−0.355004	0.959518
H11	0.457212	−0.379255	0.53748
H12	0.58587	−0.220009	0.478942
H13	0.403395	−0.017502	0.915883
H14	0.533673	0.137923	0.85792
H15	0.661487	−0.034534	0.524367
H16	0.663111	0.130591	0.661786
H17	0.259771	−0.373908	0.821144
H18	0.258875	−0.062439	0.696786
H19	0.128115	0.254177	0.654568
H20	0.144202	0.380564	0.42322
H21	0.141448	0.039936	0.26408
H22	0.149724	0.272923	0.227142
O1	0.039157	0.015871	0.807309
O2	0.370672	−0.546825	0.626072

(114)

Crystal data

Monoclinic, P21/n	c = 10.9 Å
a = 17.7 Å	β = 82.8°
b = 14.9 Å	V = 2830.54 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.538315	0.136357	0.667531
C2	0.56116	0.049462	0.693255
C3	0.508784	−0.020367	0.69873
C4	0.433117	−0.005832	0.677616
C5	0.411412	0.082130	0.652315
C6	0.463341	0.152871	0.647969
C7	0.385174	−0.089859	0.684328
C8	0.29464	−0.181095	0.585997
C9	0.217072	−0.182805	0.577569
C10	0.181813	−0.266431	0.551261
C11	0.226696	−0.34633	0.535804
C12	0.305667	−0.340975	0.546707
C13	0.338859	−0.260989	0.570823
C14	0.102669	−0.272745	0.541515
C15	0.070104	−0.353746	0.517219
C16	0.114752	−0.432532	0.501352
C17	0.191518	−0.428676	0.510621
C18	0.168824	−0.100534	0.597272
C19	0.13851	−0.076611	0.717433
C20	0.089816	−0.000657	0.738056
C21	0.071573	0.048398	0.639311
C22	0.099467	0.025355	0.515561
C23	0.148388	−0.050986	0.494199
C24	0.079994	0.075258	0.413171
C25	0.10753	0.051241	0.29393
C26	0.155951	−0.024204	0.272496
C27	0.176006	−0.073998	0.369824
C28	0.137288	−0.118646	0.940436
C29	0.176826	−0.18324	1.01758
C30	0.13848	−0.226009	1.12229
C31	0.178074	−0.27796	1.19935
C32	0.256972	−0.286401	1.17437
C33	0.296232	−0.243539	1.07193
C34	0.256272	−0.192222	0.994821
Cl1	0.317955	0.109045	0.629605
Cl2	0.039862	−0.220087	1.15675
N1	0.331887	−0.099226	0.604754
N2	0.157525	−0.129699	0.815099
H1	0.287416	−0.326702	1.23549
H2	0.146614	−0.311468	1.27851
H3	0.357797	−0.249279	1.05151
H4	0.287889	−0.158503	0.915729
H5	0.339996	−0.401768	0.535026
H6	0.399207	−0.257319	0.579524
H7	0.088258	−0.496062	0.482112
H8	0.009362	−0.35712	0.51021
H9	0.22653	−0.488961	0.499003
H10	0.067889	−0.212469	0.553601
H11	0.067598	0.016510	0.832413
H12	0.034207	0.106417	0.655876
H13	0.213125	−0.132062	0.352392
H14	0.17753	−0.043074	0.178012
H15	0.042619	0.13317	0.430971
H16	0.092195	0.089970	0.216056
H17	0.191484	−0.182953	0.789174
H18	0.314451	−0.043723	0.562516
H19	0.52459	−0.088439	0.720787
H20	0.619553	0.036227	0.709337
H21	0.444365	0.220389	0.629653
H22	0.578585	0.191796	0.663402
O1	0.398232	−0.149812	0.756181
O2	0.094642	−0.060274	0.987275

(115)

Crystal data

Monoclinic, I2/c	c = 22.3 Å
a = 23.8 Å	β = 75.1°
b = 11.0 Å	V = 5668.59 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.43183	0.084761	0.570906
C2	0.413579	0.072479	0.635099
C3	0.377557	−0.022945	0.660539
C4	0.357805	−0.107329	0.623627
C5	0.376999	−0.093334	0.559081
C6	0.413791	0.001569	0.533025
C7	0.31987	−0.205367	0.660064
C8	0.246038	−0.359289	0.653929
C9	0.195621	−0.376462	0.634535
C10	0.162349	−0.48444	0.652071
C11	0.182112	−0.57434	0.687867
C12	0.234685	−0.553977	0.704856
C13	0.266198	−0.450172	0.688403
C14	0.109602	−0.50531	0.63534
C15	0.078162	−0.609438	0.653394
C16	0.097834	−0.698247	0.688743
C17	0.148834	−0.680741	0.705481
C18	0.175559	−0.28158	0.597163
C19	0.141121	−0.184519	0.624313
C20	0.12294	−0.096903	0.586424
C21	0.138461	−0.108267	0.523253
C22	0.17311	−0.205657	0.493434
C23	0.19185	−0.293475	0.531016
C24	0.189662	−0.217671	0.428069
C25	0.223599	−0.312839	0.400297
C26	0.242259	−0.400086	0.437251
C27	0.226836	−0.390934	0.500833
C28	0.086667	−0.092515	0.724431
C29	0.063765	−0.127561	0.79127
C30	0.058412	−0.044519	0.839985
C31	0.032390	−0.077970	0.900928
C32	0.010505	−0.194465	0.914177
C33	0.015062	−0.278179	0.866593
C34	0.041598	−0.2444	0.805938
Cl1	0.358554	−0.193933	0.506765
Cl2	0.086199	0.101184	0.827117
N1	0.279525	−0.255653	0.633724
N2	0.124459	−0.174516	0.689045
H1	−0.010001	−0.219337	0.961875
H2	0.029595	−0.012063	0.937657
H3	−0.002022	−0.369217	0.876447
H4	0.044614	−0.309212	0.768524
H5	0.25013	−0.623076	0.731478
H6	0.305823	−0.434458	0.702393
H7	0.072633	−0.780236	0.702516
H8	0.037867	−0.623729	0.640132
H9	0.164471	−0.748514	0.732676
H10	0.094438	−0.437618	0.607834
H11	0.097002	−0.021366	0.60879
H12	0.124143	−0.040472	0.495055
H13	0.24132	−0.458844	0.528733
H14	0.269019	−0.47547	0.415202
H15	0.17494	−0.149694	0.400264
H16	0.236116	−0.32131	0.350108
H17	0.138885	−0.241512	0.71224
H18	0.272794	−0.215745	0.595362
H19	0.363534	−0.036160	0.710369
H20	0.427626	0.136628	0.665168
H21	0.428164	0.008826	0.482913
H22	0.460294	0.158602	0.550045
O1	0.325517	−0.234691	0.711027
O2	0.070668	0.000642	0.704606

(116)

Crystal data

Orthorhombic, Pbca	c = 18.9 Å
a = 16.2 Å	V = 5733.94 Å^3
b = 18.7 Å

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.718083	0.726124	0.537204
C2	0.690983	0.656519	0.548695
C3	0.60729	0.641308	0.544759
C4	0.549488	0.694409	0.528678
C5	0.578055	0.764199	0.517272
C6	0.661708	0.779972	0.521863
C7	0.46071	0.674016	0.519934
C8	0.352139	0.597603	0.567798
C9	0.301656	0.594458	0.626867
C10	0.222951	0.560077	0.621363
C11	0.197989	0.529938	0.555429
C12	0.252048	0.534728	0.496758
C13	0.327086	0.567433	0.502381
C14	0.167848	0.555656	0.679414
C15	0.092527	0.522749	0.672508
C16	0.068281	0.492524	0.607396
C17	0.120111	0.496266	0.5501
C18	0.32822	0.626469	0.695394
C19	0.354264	0.582525	0.750614
C20	0.377882	0.612138	0.816673
C21	0.376092	0.68469	0.826138
C22	0.350982	0.731713	0.771588
C23	0.326443	0.702212	0.705239
C24	0.34941	0.806788	0.781242
C25	0.324839	0.851417	0.727585
C26	0.300487	0.822392	0.66192
C27	0.301049	0.749761	0.650938
C28	0.370379	0.454948	0.785682
C29	0.387692	0.382046	0.75484
C30	0.4305	0.365849	0.692411
C31	0.444044	0.295183	0.672051
C32	0.415089	0.239424	0.713698
C33	0.373545	0.254144	0.776452
C34	0.360993	0.324578	0.796494
Cl1	0.510731	0.834085	0.499939
Cl2	0.47307	0.431146	0.637139
N1	0.430769	0.629006	0.571832
N2	0.357673	0.508743	0.738111
H1	0.425762	0.184578	0.69717
H2	0.477855	0.28458	0.62369
H3	0.351389	0.210918	0.80972
H4	0.330202	0.337762	0.845754
H5	0.233072	0.511531	0.446629
H6	0.367908	0.571268	0.457264
H7	0.008617	0.466618	0.602711
H8	0.051183	0.520129	0.717617
H9	0.102034	0.4735	0.499515
H10	0.185781	0.57913	0.729609
H11	0.39606	0.576462	0.858907
H12	0.394403	0.707138	0.876792
H13	0.282202	0.728093	0.600188
H14	0.281167	0.857832	0.619538
H15	0.368219	0.828418	0.832121
H16	0.324076	0.908952	0.735442
H17	0.35167	0.49454	0.68679
H18	0.456633	0.632859	0.620342
H19	0.585456	0.587039	0.553199
H20	0.73467	0.614223	0.560574
H21	0.681978	0.834603	0.513483
H22	0.783259	0.738963	0.540293
O1	0.420587	0.692276	0.468698
O2	0.367176	0.46239	0.849829

(117)

Crystal data

Monoclinic, P21/c	c = 8.7 Å
a = 11.1 Å	β = 75.3°
b = 30.1 Å	V = 2821.96 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.554011	0.028226	0.656559
C2	0.518256	−0.006488	0.763723
C3	0.605421	−0.026742	0.830387
C4	0.729817	−0.013076	0.788289
C5	0.764239	0.021638	0.679937
C6	0.677149	0.042526	0.614518
C7	0.821029	−0.035506	0.86437
C8	1.00272	−0.085356	0.802719
C9	1.02197	−0.130182	0.769939
C10	1.12789	−0.151538	0.803035
C11	1.21136	−0.126393	0.869364
C12	1.18728	−0.080641	0.900691
C13	1.08622	−0.060524	0.867838
C14	1.15202	−0.197493	0.774823
C15	1.25361	−0.217257	0.809371
C16	1.33649	−0.19223	0.873694
C17	1.3154	−0.147731	0.903041
C18	0.930918	−0.156316	0.707359
C19	0.81721	−0.167835	0.808011
C20	0.727793	−0.19214	0.751738
C21	0.752505	−0.204752	0.596482
C22	0.867399	−0.194064	0.488932
C23	0.9579	−0.169688	0.545001
C24	0.894416	−0.206728	0.327674
C25	1.00586	−0.195642	0.224838
C26	1.09515	−0.171233	0.279638
C27	1.07193	−0.158584	0.435591
C28	0.677147	−0.137391	1.04638
C29	0.659851	−0.130027	1.22073
C30	0.556387	−0.148062	1.32946
C31	0.535604	−0.139449	1.49054
C32	0.617007	−0.111998	1.5444
C33	0.719136	−0.093341	1.43777
C34	0.740218	−0.102368	1.27698
Cl1	0.917883	0.040421	0.626009
Cl2	0.453774	−0.183623	1.26924
N1	0.902307	−0.063200	0.764933
N2	0.78834	−0.15638	0.969956
H1	0.599727	−0.105173	1.67022
H2	0.455795	−0.154325	1.57254
H3	0.781891	−0.071394	1.47898
H4	0.816545	−0.086265	1.1924
H5	1.25114	−0.061452	0.950493
H6	1.06773	−0.025497	0.89135
H7	1.41655	−0.208257	0.900107
H8	1.27032	−0.252487	0.786858
H9	1.37832	−0.128118	0.953112
H10	1.08893	−0.21702	0.725139
H11	0.639779	−0.200267	0.833826
H12	0.68367	−0.223435	0.553995
H13	1.14112	−0.139826	0.476869
H14	1.18301	−0.162369	0.197793
H15	0.824717	−0.225373	0.286671
H16	1.02545	−0.205505	0.101353
H17	0.856515	−0.157883	1.0275
H18	0.881861	−0.071910	0.66266
H19	0.578559	−0.054032	0.913484
H20	0.42223	−0.017757	0.796245
H21	0.70633	0.069687	0.531832
H22	0.486111	0.044378	0.604936
O1	0.820247	−0.029752	1.00286
O2	0.596617	−0.127757	0.979437

(118)

Crystal data

Monoclinic, P21/c	c = 14.5 Å
a = 10.4 Å	β = 66.4°
b = 20.0 Å	V = 2776.07 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.223959	0.268709	0.481748
C2	0.167661	0.325671	0.538609
C3	0.087390	0.368911	0.509062
C4	0.059523	0.355966	0.423935
C5	0.116936	0.298444	0.367976
C6	0.199398	0.255217	0.396113
C7	−0.028873	0.406904	0.400134
C8	−0.249881	0.418063	0.376089
C9	−0.329956	0.386456	0.331845
C10	−0.442131	0.421943	0.321216
C11	−0.466195	0.490198	0.351242
C12	−0.380392	0.52038	0.394188
C13	−0.275957	0.485755	0.407058
C14	−0.529951	0.391736	0.279519
C15	−0.634175	0.427561	0.267158
C16	−0.656648	0.495279	0.295947
C17	−0.574332	0.525735	0.337424
C18	−0.302597	0.315685	0.297434
C19	−0.230249	0.303447	0.194476
C20	−0.20384	0.237087	0.157503
C21	−0.250056	0.184646	0.223287
C22	−0.324436	0.194547	0.328183
C23	−0.352036	0.261221	0.365828
C24	−0.372756	0.140483	0.396374
C25	−0.445822	0.151304	0.497771
C26	−0.474135	0.217152	0.535081
C27	−0.428673	0.270764	0.470998
C28	−0.14382	0.361137	0.026888
C29	−0.140831	0.431418	−0.010616
C30	−0.046566	0.452924	−0.105887
C31	−0.052156	0.517641	−0.139032
C32	−0.153078	0.561968	−0.078349
C33	−0.248663	0.541659	0.015921
C34	−0.241891	0.477194	0.048799
Cl1	0.091558	0.279344	0.259046
Cl2	0.085788	0.401807	−0.185372
N1	−0.144097	0.381716	0.389529
N2	−0.18478	0.35825	0.129933
H1	−0.156676	0.612225	−0.105241
H2	0.023653	0.532721	−0.212596
H3	−0.329104	0.575425	0.063804
H4	−0.320769	0.461242	0.120841
H5	−0.398592	0.572291	0.41754
H6	−0.209724	0.509531	0.438698
H7	−0.739354	0.52295	0.285676
H8	−0.700093	0.403467	0.23506
H9	−0.591128	0.577721	0.360644
H10	−0.513718	0.339614	0.257532
H11	−0.147595	0.229432	0.077254
H12	−0.229194	0.133892	0.194654
H13	−0.451941	0.321282	0.500122
H14	−0.532867	0.225482	0.615252
H15	−0.350862	0.090004	0.366671
H16	−0.482351	0.109422	0.549349
H17	−0.196006	0.402603	0.165514
H18	−0.151668	0.331483	0.387411
H19	0.045214	0.414336	0.551102
H20	0.18707	0.336597	0.605327
H21	0.243899	0.211485	0.350345
H22	0.287828	0.234679	0.503566
O1	0.001494	0.465925	0.394677
O2	−0.116555	0.312555	−0.028105

(119)

Crystal data

Orthorhombic, Pbca	c = 21.6 Å
a = 12.6 Å	V = 5670.73 Å^3
b = 20.9 Å

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.350198	0.575936	0.22631
C2	0.290142	0.532123	0.192564
C3	0.338592	0.495913	0.146766
C4	0.447148	0.502043	0.133605
C5	0.505876	0.546697	0.167825
C6	0.457798	0.583584	0.213683
C7	0.488051	0.459328	0.082850
C8	0.632602	0.384422	0.056107
C9	0.698811	0.338733	0.082840
C10	0.752733	0.293584	0.044448
C11	0.735986	0.294932	−0.020857
C12	0.666289	0.341581	−0.045722
C13	0.615707	0.38536	−0.008866
C14	0.822937	0.246899	0.069178
C15	0.874115	0.204174	0.031045
C16	0.857633	0.205688	−0.033570
C17	0.78975	0.250116	−0.058787
C18	0.716393	0.33977	0.151128
C19	0.803416	0.371762	0.17638
C20	0.818413	0.373907	0.24153
C21	0.747138	0.344378	0.279935
C22	0.657325	0.311432	0.256642
C23	0.641741	0.3092	0.191307
C24	0.583047	0.28106	0.296181
C25	0.496392	0.249495	0.27242
C26	0.480842	0.247075	0.207772
C27	0.55153	0.276069	0.168191
C28	0.96534	0.435835	0.150098
C29	1.0327	0.451138	0.094518
C30	1.06779	0.513422	0.082026
C31	1.13817	0.525321	0.033702
C32	1.17576	0.474796	−0.002111
C33	1.14242	0.412518	0.009870
C34	1.07133	0.401071	0.057894
Cl1	0.640542	0.560648	0.153629
Cl2	1.02134	0.578129	0.124566
N1	0.583353	0.429837	0.094238
N2	0.875357	0.401558	0.136187
H1	1.23115	0.484458	−0.039525
H2	1.16298	0.574154	0.024494
H3	1.17166	0.372934	−0.017882
H4	1.04515	0.352489	0.067680
H5	0.65358	0.342661	−0.095466
H6	0.562262	0.420575	−0.028290
H7	0.898485	0.171559	−0.063121
H8	0.927332	0.168653	0.050811
H9	0.776261	0.251629	−0.10846
H10	0.835017	0.245184	0.118911
H11	0.886236	0.399731	0.259548
H12	0.759216	0.346385	0.32971
H13	0.539176	0.273795	0.118517
H14	0.412326	0.221928	0.189119
H15	0.596092	0.283265	0.345872
H16	0.439848	0.226333	0.303124
H17	0.859837	0.395419	0.090630
H18	0.614594	0.434685	0.137097
H19	0.29325	0.46216	0.119143
H20	0.205894	0.526168	0.20196
H21	0.505322	0.618213	0.238887
H22	0.313403	0.604718	0.262273
O1	0.43391	0.449888	0.036869
O2	0.993115	0.451177	0.202

(120)

Crystal data

Triclinic, P1	α = 64.5°
a = 13.6 Å	β = 104.1°
b = 11.7 Å	γ = 84.5°
c = 10.5 Å	V = 1422.62 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.026213	0.104354	0.649487
C2	0.111673	0.008869	0.683579
C3	0.099303	−0.115155	0.714601
C4	0.002806	−0.148695	0.710828
C5	−0.081794	−0.051020	0.678529
C6	−0.069962	0.073973	0.647983
C7	0.006394	−0.289381	0.751334
C8	−0.102929	−0.445912	0.745075
C9	−0.199375	−0.4562	0.671729
C10	−0.223302	−0.5806	0.713787
C11	−0.148012	−0.693917	0.830368
C12	−0.050995	−0.67884	0.900749
C13	−0.028229	−0.559446	0.860112
C14	−0.320519	−0.596307	0.642981
C15	−0.341657	−0.717217	0.686253
C16	−0.26707	−0.828923	0.801943
C17	−0.17217	−0.817043	0.872001
C18	−0.279569	−0.337661	0.553466
C19	−0.358161	−0.28026	0.584425
C20	−0.43342	−0.167181	0.470155
C21	−0.430144	−0.114463	0.327027
C22	−0.353076	−0.171324	0.288656
C23	−0.277272	−0.285077	0.402992
C24	−0.349712	−0.118727	0.140508
C25	−0.274591	−0.175906	0.105759
C26	−0.199627	−0.288537	0.218556
C27	−0.200809	−0.34186	0.363462
C28	−0.393728	−0.266029	0.797679
C29	−0.406583	−0.347904	0.946503
C30	−0.498484	−0.321426	0.976693
C31	−0.508792	−0.395674	1.11612
C32	−0.42709	−0.49723	1.22771
C33	−0.335398	−0.525532	1.19977
C34	−0.326054	−0.451583	1.05988
Cl1	−0.205584	−0.076833	0.680481
Cl2	−0.604436	−0.198633	0.840649
N1	−0.084219	−0.321502	0.702566
N2	−0.365648	−0.335022	0.729649
H1	−0.435631	−0.554245	1.33638
H2	−0.581146	−0.373401	1.1359
H3	−0.271258	−0.604601	1.28632
H4	−0.253987	−0.472486	1.03822
H5	0.006894	−0.764706	0.989323
H6	0.046715	−0.549179	0.913293
H7	−0.28487	−0.923834	0.834837
H8	−0.41642	−0.726984	0.630384
H9	−0.11384	−0.902299	0.960928
H10	−0.378012	−0.511171	0.552675
H11	−0.492344	−0.12314	0.498938
H12	−0.487974	−0.027794	0.2401
H13	−0.143017	−0.428659	0.449648
H14	−0.140453	−0.333585	0.190536
H15	−0.407972	−0.031996	0.054564
H16	−0.272712	−0.134801	−0.008285
H17	−0.345217	−0.432845	0.78937
H18	−0.148217	−0.248373	0.636499
H19	0.164874	−0.191986	0.743703
H20	0.187681	0.030709	0.686669
H21	−0.137101	0.146357	0.624389
H22	0.034142	0.202193	0.62519
O1	0.090094	−0.368315	0.821563
O2	−0.407542	−0.14846	0.74376

(121)

Crystal data

Monoclinic, P21/n	c = 11.0 Å
a = 18.0 Å	β = 86.0°
b = 14.5 Å	V = 2864.4 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.568242	0.979906	0.700477
C2	0.534958	1.06606	0.714283
C3	0.460416	1.07648	0.692065
C4	0.417839	1.00171	0.656294
C5	0.452427	0.915546	0.642827
C6	0.527183	0.904823	0.664368
C7	0.336499	1.01596	0.638822
C8	0.253105	1.1373	0.567077
C9	0.248617	1.23288	0.571236
C10	0.179227	1.27693	0.55531
C11	0.115334	1.22164	0.537123
C12	0.122814	1.12446	0.534646
C13	0.189835	1.08247	0.548428
C14	0.171285	1.37411	0.557986
C15	0.103458	1.41434	0.543333
C16	0.040303	1.35972	0.525263
C17	0.046300	1.26544	0.522257
C18	0.31703	1.28573	0.595297
C19	0.336212	1.30089	0.71443
C20	0.402953	1.34874	0.736356
C21	0.450013	1.37786	0.640929
C22	0.434249	1.36188	0.518502
C23	0.366917	1.3152	0.495971
C24	0.482928	1.39043	0.418918
C25	0.466265	1.37354	0.300901
C26	0.39971	1.32729	0.278013
C27	0.351241	1.29903	0.372713
C28	0.302179	1.2678	0.933517
C29	0.246756	1.21489	1.01465
C30	0.215274	1.2536	1.12311
C31	0.171033	1.20064	1.20494
C32	0.159122	1.10795	1.18052
C33	0.190682	1.06817	1.07402
C34	0.234294	1.12158	0.991952
Cl1	0.405057	0.81973	0.594284
Cl2	0.226757	1.36933	1.15663
N1	0.32293	1.09601	0.577499
N2	0.289411	1.26733	0.811725
H1	0.124922	1.06704	1.24539
H2	0.146247	1.23245	1.28738
H3	0.181864	0.995837	1.05471
H4	0.25945	1.09027	0.909129
H5	0.073968	1.08284	0.520631
H6	0.195511	1.00826	0.547273
H7	−0.012946	1.39252	0.513779
H8	0.098297	1.48887	0.54558
H9	−0.002023	1.22281	0.508428
H10	0.219821	1.41625	0.57167
H11	0.415486	1.36095	0.829783
H12	0.500772	1.41423	0.659464
H13	0.299958	1.26401	0.354177
H14	0.386604	1.31414	0.184532
H15	0.533943	1.42603	0.43798
H16	0.503996	1.39564	0.225132
H17	0.240344	1.24085	0.788747
H18	0.367363	1.13581	0.552304
H19	0.434323	1.14354	0.705744
H20	0.566515	1.12491	0.743045
H21	0.552681	0.837465	0.652195
H22	0.626438	0.970681	0.717572
O1	0.287913	0.963855	0.679584
O2	0.355813	1.3034	0.976393

(122)

Crystal data

Monoclinic, P21/c	c = 8.5 Å
a = 20.6 Å	β = 77.9°
b = 16.6 Å	V = 2828.82 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.521047	0.68232	0.736969
C2	0.547969	0.752832	0.784948
C3	0.517385	0.825874	0.769518
C4	0.459304	0.831141	0.708195
C5	0.43342	0.759374	0.659705
C6	0.464071	0.685668	0.673577
C7	0.434065	0.915746	0.698893
C8	0.33454	0.997701	0.694238
C9	0.269127	1.00873	0.776466
C10	0.234613	1.08061	0.749391
C11	0.267066	1.13856	0.635204
C12	0.333416	1.1239	0.553232
C13	0.366509	1.05576	0.581183
C14	0.16866	1.09698	0.833401
C15	0.136495	1.1661	0.803558
C16	0.16839	1.22263	0.688695
C17	0.232504	1.20904	0.606934
C18	0.235463	0.946684	0.892397
C19	0.183315	0.901114	0.85811
C20	0.151261	0.842034	0.968689
C21	0.170881	0.829851	1.11138
C22	0.223247	0.874917	1.15276
C23	0.25598	0.934099	1.04207
C24	0.24356	0.862801	1.30069
C25	0.294113	0.907535	1.33943
C26	0.326189	0.966717	1.23104
C27	0.307692	0.979749	1.08642
C28	0.099438	0.904271	0.687911
C29	0.089641	0.933303	0.526476
C30	0.045702	0.894852	0.444514
C31	0.033950	0.926213	0.300642
C32	0.064874	0.997055	0.237594
C33	0.108002	1.03662	0.317795
C34	0.119985	1.00471	0.460574
Cl1	0.363373	0.756596	0.57333
Cl2	0.006915	0.80468	0.511099
N1	0.367045	0.925496	0.714433
N2	0.16358	0.911561	0.710431
H1	0.054963	1.02112	0.125791
H2	0.000482	0.894445	0.238905
H3	0.131892	1.09243	0.270705
H4	0.151833	1.03756	0.525648
H5	0.358105	1.16788	0.465906
H6	0.417465	1.04544	0.519516
H7	0.14232	1.27689	0.66614
H8	0.086046	1.17733	0.869382
H9	0.257958	1.25246	0.519323
H10	0.143799	1.05423	0.922909
H11	0.11089	0.807781	0.938349
H12	0.146119	0.784362	1.19506
H13	0.332577	1.0258	1.0047
H14	0.365846	1.00253	1.26232
H15	0.218072	0.817306	1.38331
H16	0.309307	0.897806	1.45324
H17	0.196805	0.938539	0.621485
H18	0.337363	0.877889	0.752948
H19	0.537782	0.881987	0.803314
H20	0.592711	0.750873	0.833757
H21	0.44298	0.631457	0.633475
H22	0.544415	0.624532	0.747722
O1	0.472995	0.97218	0.683947
O2	0.053556	0.878266	0.789838

(123)

Crystal data

Triclinic, P1	α = 91.8°
a = 11.3 Å	β = 123.3°
b = 11.6 Å	γ = 85.8°
c = 12.8 Å	V = 1388.07 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.998381	0.635334	0.285789
C2	0.959564	0.710396	0.350736
C3	1.02871	0.697859	0.479795
C4	1.13745	0.61123	0.546692
C5	1.17417	0.535885	0.479148
C6	1.10504	0.547911	0.349784
C7	1.2135	0.60252	0.686642
C8	1.1729	0.637933	0.857236
C9	1.10079	0.722496	0.886031
C10	1.14399	0.738006	1.01345
C11	1.26103	0.667178	1.10929
C12	1.33214	0.583811	1.07535
C13	1.29027	0.569086	0.952977
C14	1.07631	0.823714	1.04897
C15	1.12113	0.837191	1.17251
C16	1.23568	0.76609	1.26694
C17	1.30411	0.683082	1.23568
C18	0.985237	0.798717	0.782648
C19	1.0237	0.879983	0.729433
C20	0.917547	0.949271	0.625658
C21	0.7765	0.936467	0.577608
C22	0.732583	0.856218	0.629034
C23	0.838744	0.785599	0.733078
C24	0.586844	0.843372	0.579494
C25	0.546566	0.763631	0.629505
C26	0.651269	0.692809	0.731389
C27	0.793553	0.703152	0.78186
C28	1.23733	0.951882	0.744063
C29	1.39691	0.933862	0.826052
C30	1.48725	1.01761	0.837411
C31	1.63463	0.996714	0.91183
C32	1.6947	0.891737	0.975065
C33	1.60733	0.807249	0.964288
C34	1.46045	0.828793	0.890976
Cl1	1.3019	0.421661	0.551179
Cl2	1.42331	1.15293	0.765998
N1	1.12702	0.621978	0.731123
N2	1.16878	0.89417	0.786928
H1	1.80981	0.876302	1.03205
H2	1.70122	1.06378	0.919564
H3	1.6524	0.723978	1.0111
H4	1.39512	0.758925	0.878964
H5	1.42169	0.530487	1.14859
H6	1.34526	0.505685	0.927334
H7	1.26968	0.777625	1.36417
H8	1.068	0.903262	1.19789
H9	1.39302	0.628326	1.30768
H10	0.988202	0.8787	0.976844
H11	0.951086	1.01149	0.587107
H12	0.695501	0.989973	0.498353
H13	0.873325	0.648368	0.860164
H14	0.618835	0.629388	0.770194
H15	0.507265	0.89799	0.500643
H16	0.434518	0.7545	0.590842
H17	1.2319	0.852598	0.870318
H18	1.0229	0.643416	0.667415
H19	1.00043	0.759227	0.530016
H20	0.877012	0.779365	0.301815
H21	1.13531	0.487926	0.300137
H22	0.945652	0.644221	0.184938
O1	1.34246	0.584998	0.755481
O2	1.17471	1.01116	0.648923

(124)

Crystal data

Triclinic, P1	α = 94.1°
a = 11.7 Å	β = 96.3°
b = 10.7 Å	γ = 70.2°
c = 12.2 Å	V = 1430.24 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.641633	0.765956	0.056480
C2	0.605376	0.839148	0.153143
C3	0.483488	0.91413	0.159592
C4	0.395465	0.915983	0.071537
C5	0.433996	0.841519	−0.025104
C6	0.556203	0.767574	−0.032670
C7	0.263556	0.991513	0.084214
C8	0.128779	1.20659	0.158392
C9	0.126456	1.30549	0.239246
C10	0.011980	1.39802	0.266671
C11	−0.097945	1.38857	0.20961
C12	−0.090475	1.28677	0.127168
C13	0.019064	1.1978	0.101537
C14	0.003586	1.49897	0.350349
C15	−0.107739	1.58605	0.375352
C16	−0.216306	1.57712	0.318205
C17	−0.211156	1.48008	0.237119
C18	0.242138	1.31302	0.29897
C19	0.30455	1.22423	0.380918
C20	0.415688	1.23068	0.436476
C21	0.461497	1.32558	0.41119
C22	0.40145	1.41842	0.32911
C23	0.29078	1.41138	0.271883
C24	0.448585	1.51644	0.301958
C25	0.389453	1.60439	0.220909
C26	0.280341	1.59723	0.163508
C27	0.232265	1.50333	0.188062
C28	0.277923	1.0669	0.506446
C29	0.211268	0.970823	0.513619
C30	0.143671	0.974742	0.602465
C31	0.092430	0.876936	0.611964
C32	0.10997	0.772651	0.533731
C33	0.177777	0.766357	0.445442
C34	0.227835	0.865031	0.435974
Cl1	0.332981	0.842245	−0.14062
Cl2	0.116861	1.10414	0.70093
N1	0.241452	1.11708	0.130308
N2	0.257931	1.12621	0.406245
H1	0.070103	0.696436	0.542151
H2	0.039007	0.883379	0.680762
H3	0.191919	0.685165	0.38422
H4	0.281602	0.860245	0.367568
H5	−0.174215	1.27985	0.083412
H6	0.024136	1.11931	0.039453
H7	−0.303619	1.64677	0.33879
H8	−0.112239	1.66246	0.439911
H9	−0.294125	1.47171	0.192804
H10	0.086606	1.50634	0.394916
H11	0.461427	1.16152	0.500539
H12	0.546242	1.32986	0.454742
H13	0.148264	1.49882	0.143438
H14	0.233915	1.6667	0.099174
H15	0.532898	1.52043	0.346677
H16	0.426324	1.67921	0.200644
H17	0.186692	1.11818	0.354705
H18	0.314339	1.14714	0.149919
H19	0.454922	0.970144	0.235668
H20	0.671414	0.838273	0.223201
H21	0.58344	0.711986	−0.108936
H22	0.73661	0.707287	0.049887
O1	0.185439	0.940266	0.060362
O2	0.346898	1.08462	0.583453

(125)

Crystal data

Triclinic, P1	α = 72.6°
a = 12.6 Å	β = 80.3°
b = 9.5 Å	γ = 76.8°
c = 12.7 Å	V = 1413.09 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.317759	0.814591	0.527028
C2	0.370463	0.925994	0.455833
C3	0.372398	1.05158	0.488394
C4	0.325028	1.06938	0.592633
C5	0.271698	0.955932	0.662396
C6	0.267942	0.830151	0.629899
C7	0.337142	1.21356	0.611739
C8	0.360068	1.33297	0.751558
C9	0.309722	1.3565	0.852321
C10	0.337442	1.46895	0.89054
C11	0.416802	1.55386	0.825381
C12	0.466402	1.52421	0.723867
C13	0.439689	1.41674	0.687606
C14	0.287549	1.50029	0.991651
C15	0.315182	1.60943	1.02616
C16	0.39399	1.69283	0.961733
C17	0.443568	1.66535	0.863338
C18	0.225364	1.26952	0.918805
C19	0.118611	1.30445	0.890955
C20	0.039801	1.21845	0.954206
C21	0.068875	1.09882	1.04227
C22	0.176608	1.05754	1.07334
C23	0.255891	1.14418	1.01061
C24	0.207429	0.933395	1.16392
C25	0.312684	0.894945	1.19206
C26	0.391505	0.979961	1.13002
C27	0.364072	1.10123	1.04177
C28	−0.001369	1.46336	0.745592
C29	0.004739	1.59112	0.642277
C30	−0.074048	1.72319	0.627142
C31	−0.06941	1.83776	0.529399
C32	0.014313	1.82107	0.445147
C33	0.093822	1.69105	0.458936
C34	0.089138	1.5775	0.557216
Cl1	0.202139	0.965478	0.791566
Cl2	−0.178469	1.75022	0.731223
N1	0.337336	1.2156	0.718459
N2	0.089962	1.42743	0.800863
H1	0.017260	1.91069	0.368875
H2	−0.13122	1.9393	0.520261
H3	0.15977	1.67737	0.393898
H4	0.151877	1.47652	0.567419
H5	0.527308	1.58826	0.674459
H6	0.477213	1.39546	0.60953
H7	0.415075	1.77867	0.990102
H8	0.275927	1.63182	1.10379
H9	0.504211	1.72908	0.812806
H10	0.226823	1.43664	1.04163
H11	−0.042455	1.24915	0.930275
H12	0.007904	1.0337	1.08996
H13	0.425414	1.16593	0.994941
H14	0.474781	0.949266	1.15235
H15	0.145821	0.868865	1.21078
H16	0.335535	0.799485	1.26168
H17	0.148253	1.49008	0.767309
H18	0.310588	1.13214	0.780212
H19	0.410944	1.14156	0.433707
H20	0.409047	0.915756	0.374843
H21	0.224986	0.745675	0.685842
H22	0.314628	0.715805	0.50277
O1	0.352434	1.31989	0.532074
O2	−0.07923	1.40017	0.773505

(126)

Crystal data

Triclinic, P1	α = 73.8°
a = 17.6 Å	β = 113.9°
b = 8.9 Å	γ = 115.7°
c = 10.9 Å	V = 1399.39 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.064138	0.388877	0.449514
C2	−0.005321	0.235736	0.457715
C3	−0.048274	0.138833	0.352023
C4	−0.022793	0.194443	0.236424
C5	0.047138	0.348279	0.230002
C6	0.090973	0.445357	0.335919
C7	−0.072247	0.084311	0.125186
C8	−0.171719	0.075927	−0.110486
C9	−0.263207	0.035627	−0.164963
C10	−0.310725	−0.034736	−0.289793
C11	−0.263172	−0.063080	−0.355121
C12	−0.169598	−0.019851	−0.294932
C13	−0.124805	0.048777	−0.176139
C14	−0.404546	−0.080247	−0.350519
C15	−0.448685	−0.14943	−0.469656
C16	−0.401493	−0.176538	−0.534378
C17	−0.310696	−0.134149	−0.478037
C18	−0.311262	0.060511	−0.091373
C19	−0.327528	−0.052087	0.020196
C20	−0.371199	−0.029056	0.094035
C21	−0.397571	0.105059	0.056553
C22	−0.382782	0.223183	−0.056843
C23	−0.339469	0.200136	−0.132078
C24	−0.409469	0.362988	−0.097076
C25	−0.393838	0.476692	−0.20683
C26	−0.35057	0.454784	−0.281039
C27	−0.324097	0.320059	−0.244771
C28	−0.266159	−0.249221	0.192448
C29	−0.255283	−0.414616	0.219016
C30	−0.297918	−0.548117	0.30131
C31	−0.282948	−0.697716	0.336532
C32	−0.223468	−0.713862	0.29193
C33	−0.179434	−0.581357	0.212111
C34	−0.19513	−0.432409	0.176301
Cl1	0.083471	0.421971	0.089855
Cl2	−0.374456	−0.535089	0.356619
N1	−0.122304	0.151655	0.009910
N2	−0.304343	−0.195328	0.060142
H1	−0.21158	−0.830586	0.320471
H2	−0.317842	−0.800202	0.398675
H3	−0.132123	−0.592795	0.178627
H4	−0.158715	−0.325598	0.118301
H5	−0.133521	−0.040797	−0.3452
H6	−0.053090	0.083235	−0.129874
H7	−0.437209	−0.231106	−0.628617
H8	−0.520535	−0.183472	−0.514545
H9	−0.273732	−0.154833	−0.526914
H10	−0.441213	−0.059344	−0.301421
H11	−0.38271	−0.119056	0.180818
H12	−0.431017	0.121657	0.11367
H13	−0.291022	0.303939	−0.302623
H14	−0.338142	0.545155	−0.36762
H15	−0.442551	0.378772	−0.038914
H16	−0.414564	0.583541	−0.236624
H17	−0.30857	−0.252068	−0.011817
H18	−0.131225	0.254204	0.014491
H19	−0.102964	0.019508	0.356742
H20	−0.026289	0.191493	0.546389
H21	0.145592	0.563556	0.328655
H22	0.098140	0.465009	0.531927
O1	−0.069691	−0.054269	0.139575
O2	−0.243597	−0.171114	0.284971

(127)

Crystal data

Monoclinic, P21	c = 13.5 Å
a = 11.0 Å	β = 58.2°
b = 11.1 Å	V = 1397.63 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.016230	0.960637	0.458323
C2	0.120765	0.8976	0.36151
C3	0.26385	0.929447	0.310824
C4	0.306699	1.02453	0.353944
C5	0.199418	1.08651	0.451948
C6	0.055647	1.0546	0.503572
C7	0.462974	1.05665	0.295691
C8	0.701694	0.961384	0.199212
C9	0.789422	0.891777	0.101644
C10	0.937564	0.87856	0.062036
C11	0.993615	0.939879	0.122664
C12	0.900568	1.01237	0.220321
C13	0.758069	1.02263	0.258591
C14	1.03231	0.807463	−0.036304
C15	1.17454	0.796665	−0.071952
C16	1.22955	0.856676	−0.011466
C17	1.14067	0.926902	0.083550
C18	0.7274	0.835337	0.037380
C19	0.688055	0.715729	0.048994
C20	0.636551	0.664627	−0.018418
C21	0.624141	0.732913	−0.097022
C22	0.660425	0.856518	−0.110995
C23	0.711845	0.908662	−0.042965
C24	0.646834	0.92907	−0.190989
C25	0.682375	1.04876	−0.203739
C26	0.733219	1.10061	−0.136718
C27	0.74783	1.03251	−0.058542
C28	0.62188	0.640426	0.24537
C29	0.664486	0.543108	0.298418
C30	0.562687	0.472346	0.391447
C31	0.605863	0.38291	0.43878
C32	0.750916	0.363379	0.394244
C33	0.853495	0.43243	0.301674
C34	0.809956	0.520852	0.254057
Cl1	0.237696	1.20213	0.517961
Cl2	0.38028	0.489065	0.448655
N1	0.553174	0.960831	0.244177
N2	0.700587	0.637657	0.126332
H1	0.783272	0.293816	0.43229
H2	0.524924	0.328914	0.510252
H3	0.966881	0.418041	0.266896
H4	0.889341	0.576989	0.18341
H5	0.944051	1.05901	0.265877
H6	0.68669	1.07787	0.333242
H7	1.34217	0.847559	−0.040547
H8	1.24549	0.742073	−0.147706
H9	1.1821	0.973972	0.130445
H10	0.990879	0.762234	−0.083971
H11	0.605881	0.570405	−0.005370
H12	0.584831	0.693326	−0.148708
H13	0.78622	1.07353	−0.006996
H14	0.760663	1.19546	−0.146671
H15	0.60736	0.888009	−0.241996
H16	0.67127	1.10376	−0.265121
H17	0.759265	0.562588	0.090044
H18	0.512926	0.875623	0.260873
H19	0.34459	0.881369	0.233913
H20	0.091301	0.824041	0.325298
H21	−0.024362	1.10393	0.579734
H22	−0.096237	0.936861	0.499196
O1	0.505638	1.15903	0.290538
O2	0.526898	0.71329	0.302658

(128)

Crystal data

Monoclinic, P21/n	c = 11.0 Å
a = 14.4 Å	β = 84.1°
b = 18.9 Å	V = 2977.52 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.869048	0.441424	0.021025
C2	0.857737	0.51099	0.060515
C3	0.905572	0.534979	0.155619
C4	0.966633	0.491483	0.213171
C5	0.976061	0.42148	0.172558
C6	0.927691	0.396635	0.077643
C7	1.0108	0.527785	0.315387
C8	1.15243	0.52861	0.428224
C9	1.23379	0.491281	0.44386
C10	1.29095	0.512695	0.536171
C11	1.26453	0.572588	0.610575
C12	1.18187	0.609161	0.590402
C13	1.12701	0.588456	0.50222
C14	1.37395	0.476222	0.557193
C15	1.42727	0.49803	0.64697
C16	1.401	0.557404	0.720244
C17	1.32117	0.593808	0.702087
C18	1.26164	0.428658	0.366364
C19	1.24943	0.360939	0.412763
C20	1.27838	0.301337	0.340373
C21	1.31901	0.309696	0.223131
C22	1.33352	0.377747	0.171372
C23	1.30488	0.437933	0.243824
C24	1.37621	0.387451	0.050500
C25	1.39083	0.453923	0.002515
C26	1.36341	0.513591	0.074270
C27	1.32147	0.505891	0.191778
C28	1.24415	0.303326	0.611537
C29	1.18366	0.287711	0.728391
C30	1.09328	0.260057	0.731843
C31	1.04329	0.241808	0.842866
C32	1.08346	0.251027	0.951536
C33	1.17391	0.277374	0.949605
C34	1.2236	0.294591	0.838522
Cl1	1.04533	0.359836	0.239542
Cl2	1.03982	0.245249	0.598711
N1	1.09828	0.50621	0.336211
N2	1.20749	0.348894	0.532611
H1	1.04398	0.236954	1.03779
H2	0.973533	0.220146	0.843029
H3	1.20578	0.283954	1.03429
H4	1.29488	0.313843	0.834515
H5	1.1617	0.654942	0.646715
H6	1.06359	0.61635	0.487787
H7	1.444	0.574074	0.790681
H8	1.49041	0.469226	0.661581
H9	1.30001	0.639628	0.757808
H10	1.39479	0.43028	0.501961
H11	1.268	0.249247	0.38015
H12	1.34062	0.263749	0.168083
H13	1.30116	0.552066	0.246735
H14	1.37576	0.566109	0.036362
H15	1.39748	0.341054	−0.003605
H16	1.42376	0.460749	−0.090299
H17	1.15168	0.378328	0.564119
H18	1.12555	0.465151	0.285565
H19	0.896657	0.588529	0.189776
H20	0.811527	0.546352	0.017600
H21	0.936277	0.34195	0.049524
H22	0.831923	0.421589	−0.053113
O1	0.968219	0.575637	0.371177
O2	1.32061	0.275676	0.590569

(129)

Crystal data

Monoclinic, I2/c	c = 17.6 Å
a = 18.1 Å	β = 77.6°
b = 18.2 Å	V = 5658.82 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.115876	0.824969	0.264211
C2	0.082682	0.804263	0.339974
C3	0.127073	0.798973	0.395076
C4	0.204846	0.813416	0.375988
C5	0.237228	0.833939	0.299232
C6	0.192904	0.840089	0.243944
C7	0.251251	0.80338	0.436525
C8	0.246371	0.835472	0.574542
C9	0.230759	0.895539	0.624508
C10	0.258233	0.896046	0.694842
C11	0.30339	0.836336	0.711478
C12	0.317917	0.776814	0.658555
C13	0.290027	0.775664	0.592181
C14	0.242961	0.954916	0.748908
C15	0.271861	0.954961	0.815061
C16	0.317082	0.896154	0.830972
C17	0.332149	0.838044	0.780214
C18	0.184831	0.957887	0.604716
C19	0.219713	1.02361	0.576234
C20	0.176347	1.08229	0.555282
C21	0.099959	1.0744	0.562532
C22	0.061928	1.00881	0.590884
C23	0.105006	0.949785	0.612703
C24	−0.017041	1.00038	0.59826
C25	−0.052889	0.93636	0.626312
C26	−0.010700	0.878114	0.648689
C27	0.066059	0.884551	0.642293
C28	0.343766	1.08987	0.549071
C29	0.423144	1.07877	0.559857
C30	0.485285	1.11446	0.512667
C31	0.557894	1.10505	0.525831
C32	0.569845	1.06072	0.586335
C33	0.509096	1.0252	0.634003
C34	0.436895	1.03435	0.620435
Cl1	0.332464	0.855505	0.270366
Cl2	0.4772	1.16856	0.433762
N1	0.2176	0.834712	0.506793
N2	0.297853	1.02948	0.568757
H1	0.626757	1.05417	0.595966
H2	0.604808	1.13269	0.487827
H3	0.517483	0.990813	0.681831
H4	0.389489	1.00845	0.65981
H5	0.351871	0.731117	0.671444
H6	0.302224	0.730466	0.551457
H7	0.339448	0.896876	0.883514
H8	0.259478	1.00052	0.85569
H9	0.36647	0.792197	0.792082
H10	0.207702	1.00001	0.737306
H11	0.205282	1.13235	0.533079
H12	0.067399	1.11949	0.545858
H13	0.097725	0.839759	0.660762
H14	−0.039287	0.827831	0.671782
H15	−0.048858	1.0459	0.58126
H16	−0.113512	0.930512	0.631756
H17	0.32324	0.983007	0.581473
H18	0.173723	0.868958	0.506452
H19	0.101534	0.782307	0.454235
H20	0.022609	0.792235	0.356204
H21	0.219351	0.85694	0.18524
H22	0.081960	0.829585	0.220474
O1	0.311891	0.771925	0.424154
O2	0.322873	1.1475	0.525501

(130)

Crystal data

Orthorhombic, Pbca	c = 21.5 Å
a = 14.4 Å	V = 5886.07 Å^3
b = 18.9 Å

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.112289	0.974998	0.942126
C2	0.158856	0.970779	0.885693
C3	0.217964	0.914256	0.874483
C4	0.231738	0.861512	0.918987
C5	0.184204	0.866828	0.975463
C6	0.125267	0.92334	0.987234
C7	0.289747	0.797832	0.903469
C8	0.451768	0.773809	0.867998
C9	0.533398	0.80733	0.8501
C10	0.608016	0.766069	0.826176
C11	0.597915	0.691255	0.821182
C12	0.513764	0.6599	0.840555
C13	0.442101	0.69938	0.863483
C14	0.692409	0.797111	0.806277
C15	0.762563	0.756143	0.78258
C16	0.752425	0.682182	0.777743
C17	0.671725	0.650612	0.796823
C18	0.540649	0.885869	0.853798
C19	0.517428	0.927158	0.802492
C20	0.523554	1.00194	0.805871
C21	0.553241	1.03355	0.859514
C22	0.578297	0.993858	0.912602
C23	0.571981	0.918718	0.909673
C24	0.609175	1.02639	0.968085
C25	0.633089	0.986565	1.01891
C26	0.627043	0.912212	1.01611
C27	0.597296	0.879021	0.962981
C28	0.471763	0.921188	0.690675
C29	0.457288	0.866414	0.641053
C30	0.389668	0.874301	0.594836
C31	0.380636	0.824037	0.547991
C32	0.439304	0.765865	0.546309
C33	0.506913	0.757279	0.591689
C34	0.515263	0.807223	0.638631
Cl1	0.19971	0.804214	1.03349
Cl2	0.311718	0.943933	0.59498
N1	0.379814	0.815944	0.890734
N2	0.488625	0.892679	0.748346
H1	0.43175	0.727252	0.509347
H2	0.32712	0.830892	0.51316
H3	0.553184	0.712148	0.590538
H4	0.569505	0.801375	0.673277
H5	0.506284	0.602921	0.836941
H6	0.377651	0.675505	0.878071
H7	0.808578	0.650497	0.759092
H8	0.826655	0.780884	0.767671
H9	0.663142	0.593695	0.793454
H10	0.700925	0.853902	0.810347
H11	0.504618	1.0326	0.76544
H12	0.557737	1.09082	0.861637
H13	0.593075	0.82181	0.961117
H14	0.646175	0.880922	1.05642
H15	0.613573	1.08369	0.96962
H16	0.656687	1.01199	1.06128
H17	0.486919	0.839422	0.751891
H18	0.39622	0.867502	0.896356
H19	0.253939	0.910267	0.830254
H20	0.148952	1.01094	0.850337
H21	0.090014	0.926416	1.03165
H22	0.065814	1.0188	0.951479
O1	0.258251	0.738289	0.902457
O2	0.46874	0.98422	0.679637

(131)

Crystal data

Monoclinic, P21/c	c = 13.1 Å
a = 10.5 Å	β = 75.1°
b = 21.0 Å	V = 2792.23 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.9974	0.890196	0.943854
C2	0.998922	0.903405	1.04774
C3	1.09845	0.941036	1.06733
C4	1.19729	0.966953	0.984865
C5	1.19502	0.952402	0.880998
C6	1.09582	0.914225	0.86066
C7	1.29839	1.00589	1.02043
C8	1.4234	1.10786	0.986394
C9	1.46157	1.15691	0.91349
C10	1.5492	1.20511	0.931753
C11	1.59596	1.20286	1.02479
C12	1.55219	1.15281	1.09749
C13	1.46836	1.10674	1.07992
C14	1.59265	1.25576	0.859419
C15	1.67801	1.30112	0.878269
C16	1.72439	1.29856	0.970236
C17	1.68372	1.25036	1.04193
C18	1.4124	1.16058	0.816502
C19	1.48048	1.13102	0.723532
C20	1.43504	1.13579	0.63057
C21	1.32364	1.16976	0.631671
C22	1.25106	1.20106	0.724103
C23	1.29656	1.19668	0.817515
C24	1.13575	1.23645	0.726084
C25	1.06734	1.26662	0.816659
C26	1.11212	1.26245	0.909207
C27	1.22375	1.22844	0.909778
C28	1.65086	1.04922	0.653513
C29	1.7908	1.03384	0.652661
C30	1.8416	0.971862	0.638827
C31	1.9752	0.960571	0.627528
C32	2.06073	1.01104	0.627623
C33	2.01284	1.07295	0.639735
C34	1.87933	1.08377	0.651853
Cl1	1.31804	0.978074	0.772408
Cl2	1.74031	0.906532	0.640943
N1	1.33654	1.06161	0.967384
N2	1.59698	1.09792	0.721015
H1	2.1649	1.00166	0.618102
H2	2.01111	0.912008	0.618754
H3	2.07906	1.11267	0.639104
H4	1.84201	1.13218	0.659289
H5	1.58633	1.15114	1.16908
H6	1.43642	1.06823	1.13526
H7	1.79174	1.33479	0.984114
H8	1.70984	1.33949	0.821937
H9	1.71835	1.24788	1.11325
H10	1.55686	1.25838	0.788789
H11	1.48877	1.11139	0.559851
H12	1.28963	1.17307	0.560162
H13	1.25774	1.22558	0.981237
H14	1.05787	1.28642	0.980697
H15	1.10239	1.23928	0.654201
H16	0.978985	1.29367	0.817341
H17	1.63954	1.10712	0.78048
H18	1.30188	1.06982	0.903262
H19	1.1034	0.950947	1.14754
H20	0.923061	0.884268	1.11318
H21	1.09761	0.903303	0.779345
H22	0.920386	0.86062	0.92716
O1	1.33561	0.988225	1.09683
O2	1.59525	1.02377	0.593399

(132)

Crystal data

Triclinic, P1	α = 61.6°
a = 11.7 Å	β = 58.9°
b = 15.7 Å	γ = 82.1°
c = 10.4 Å	V = 1425.06 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.482039	0.846058	0.27458
C2	0.396778	0.844704	0.219408
C3	0.297953	0.90532	0.231947
C4	0.283236	0.97006	0.295346
C5	0.369448	0.969577	0.351297
C6	0.467855	0.90792	0.341464
C7	0.169075	1.02889	0.301801
C8	0.102177	1.1935	0.26378
C9	0.146756	1.28538	0.224361
C10	0.059299	1.35886	0.221412
C11	−0.071162	1.33787	0.256294
C12	−0.110278	1.24412	0.292034
C13	−0.027092	1.17381	0.295433
C14	0.097929	1.45343	0.184622
C15	0.011790	1.52241	0.183786
C16	−0.117296	1.50114	0.218841
C17	−0.157439	1.41057	0.254019
C18	0.282818	1.31093	0.185348
C19	0.300244	1.30691	0.310761
C20	0.428195	1.3378	0.270035
C21	0.534804	1.3733	0.105794
C22	0.521532	1.38111	−0.027085
C23	0.393153	1.35035	0.013037
C24	0.631036	1.41922	−0.197615
C25	0.615091	1.42717	−0.324636
C26	0.488061	1.39725	−0.28551
C27	0.379907	1.35971	−0.12119
C28	0.176826	1.27216	0.614899
C29	0.042148	1.22294	0.774903
C30	0.032795	1.14509	0.923799
C31	−0.091593	1.10224	1.07358
C32	−0.20808	1.13726	1.07662
C33	−0.200754	1.21438	0.929909
C34	−0.076272	1.25632	0.780351
Cl1	0.355943	1.04172	0.443496
Cl2	0.174514	1.09662	0.925716
N1	0.190196	1.12338	0.265214
N2	0.188815	1.27159	0.476824
H1	−0.304657	1.10366	1.19427
H2	−0.096194	1.04143	1.18671
H3	−0.291342	1.24197	0.931542
H4	−0.069631	1.31709	0.6654
H5	−0.209089	1.22787	0.31726
H6	−0.057464	1.10222	0.3229
H7	−0.184162	1.55647	0.217438
H8	0.043642	1.59424	0.155287
H9	−0.256396	1.39311	0.280787
H10	0.197227	1.47094	0.156382
H11	0.438333	1.33371	0.370452
H12	0.632428	1.3967	0.075731
H13	0.282498	1.33713	−0.092358
H14	0.475715	1.40404	−0.386498
H15	0.728192	1.44228	−0.226019
H16	0.699683	1.45656	−0.455101
H17	0.107232	1.24036	0.497077
H18	0.279872	1.14646	0.238648
H19	0.228065	0.904093	0.19378
H20	0.40654	0.795947	0.168306
H21	0.531937	0.90864	0.387703
H22	0.559395	0.798562	0.266804
O1	0.067205	0.991522	0.332642
O2	0.264159	1.30735	0.613129

(133)

Crystal data

Triclinic, P1	α = 67.0°
a = 16.5 Å	β = 113.2°
b = 10.5 Å	γ = 109.8°
c = 10.0 Å	V = 1432.81 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.939284	0.883477	0.862232
C2	0.90933	0.737262	0.910861
C3	0.939196	0.651755	0.872507
C4	0.999517	0.70792	0.786374
C5	1.02853	0.855481	0.738182
C6	0.998387	0.942443	0.775293
C7	1.02504	0.601455	0.753144
C8	1.15903	0.545938	0.747428
C9	1.25329	0.578438	0.79626
C10	1.30136	0.502658	0.773258
C11	1.25231	0.395053	0.699634
C12	1.15667	0.367207	0.650669
C13	1.11056	0.439774	0.673126
C14	1.39734	0.530613	0.821328
C15	1.44185	0.455944	0.797624
C16	1.39316	0.349685	0.72478
C17	1.30032	0.320145	0.677072
C18	1.30285	0.697675	0.863083
C19	1.32822	0.833385	0.770996
C20	1.37385	0.948614	0.832364
C21	1.39425	0.927309	0.984865
C22	1.37131	0.791213	1.08457
C23	1.32557	0.675272	1.02304
C24	1.39256	0.767308	1.24287
C25	1.36973	0.634296	1.33749
C26	1.32446	0.519325	1.27696
C27	1.30294	0.539144	1.12384
C28	1.28883	0.975143	0.499203
C29	1.2673	0.964661	0.342665
C30	1.30393	1.07403	0.232808
C31	1.27791	1.06546	0.085668
C32	1.2142	0.949062	0.046533
C33	1.17672	0.840133	0.15418
C34	1.20348	0.848325	0.3014
Cl1	1.10153	0.94007	0.626852
Cl2	1.38546	1.21975	0.275929
N1	1.11486	0.624182	0.770737
N2	1.30956	0.855478	0.614677
H1	1.19401	0.94406	−0.068894
H2	1.30792	1.15034	0.002661
H3	1.12661	0.749604	0.123685
H4	1.1733	0.764872	0.385435
H5	1.1192	0.285919	0.59382
H6	1.03744	0.41676	0.63768
H7	1.4293	0.29156	0.706875
H8	1.51529	0.478606	0.835712
H9	1.26205	0.23844	0.62101
H10	1.43528	0.611341	0.878646
H11	1.39066	1.05284	0.755903
H12	1.42913	1.01593	1.03135
H13	1.26833	0.450296	1.07786
H14	1.30661	0.414221	1.35221
H15	1.42745	0.856736	1.28809
H16	1.3864	0.617197	1.45877
H17	1.30855	0.773336	0.585197
H18	1.15564	0.710794	0.802244
H19	0.915422	0.53764	0.906809
H20	0.86283	0.690007	0.978343
H21	1.02161	1.0562	0.734771
H22	0.916426	0.952153	0.89088
O1	0.968171	0.498182	0.72315
O2	1.2866	1.08087	0.518941

(134)

Crystal data

Monoclinic, P21/n	c = 13.6 Å
a = 11.9 Å	β = 65.6°
b = 18.2 Å	V = 2676.61 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.227146	0.884805	0.522633
C2	0.351644	0.874532	0.456361
C3	0.425216	0.835128	0.494905
C4	0.376881	0.806288	0.59966
C5	0.251365	0.817257	0.665249
C6	0.176852	0.856007	0.626792
C7	0.460453	0.767873	0.640955
C8	0.608153	0.664541	0.602116
C9	0.568813	0.62074	0.693672
C10	0.658201	0.575172	0.710441
C11	0.783208	0.57361	0.63175
C12	0.817264	0.617522	0.537928
C13	0.732097	0.661793	0.524119
C14	0.626004	0.530026	0.803309
C15	0.712669	0.486591	0.817432
C16	0.836083	0.48544	0.739509
C17	0.870358	0.528115	0.648467
C18	0.437862	0.614792	0.774732
C19	0.402672	0.650427	0.873419
C20	0.285002	0.637648	0.958309
C21	0.204243	0.590175	0.943207
C22	0.235736	0.553041	0.843647
C23	0.354844	0.56484	0.758339
C24	0.153042	0.503728	0.827179
C25	0.186106	0.466935	0.730979
C26	0.304388	0.477832	0.646996
C27	0.386617	0.525496	0.660303
C28	0.502946	0.711535	0.977302
C29	0.594884	0.770625	0.968799
C30	0.591262	0.809769	1.05917
C31	0.680569	0.862306	1.04901
C32	0.77589	0.876563	0.948817
C33	0.7817	0.838478	0.858092
C34	0.692019	0.786517	0.868763
Cl1	0.183992	0.780584	0.794383
Cl2	0.473848	0.798536	1.18746
N1	0.524886	0.71043	0.579697
N2	0.484862	0.701522	0.885036
H1	0.845192	0.917439	0.942104
H2	0.673922	0.891873	1.12056
H3	0.855931	0.848803	0.779309
H4	0.699182	0.755763	0.797897
H5	0.912063	0.616057	0.477375
H6	0.758332	0.696713	0.453202
H7	0.903579	0.450839	0.751821
H8	0.68579	0.452961	0.889613
H9	0.9651	0.52781	0.587638
H10	0.531672	0.530531	0.864253
H11	0.261566	0.665384	1.0348
H12	0.113848	0.580516	1.00828
H13	0.477914	0.533113	0.59571
H14	0.330633	0.448094	0.57137
H15	0.062458	0.495398	0.892686
H16	0.1218	0.429223	0.719445
H17	0.517593	0.738318	0.823193
H18	0.5044	0.695393	0.517351
H19	0.522881	0.827488	0.444031
H20	0.39144	0.897073	0.37511
H21	0.07968	0.863131	0.678947
H22	0.168424	0.915301	0.493558
O1	0.473508	0.790258	0.720514
O2	0.452751	0.674008	1.0582

(135)

Crystal data

Monoclinic, P21/c	c = 15.0 Å
a = 10.7 Å	β = 118.4°
b = 20.4 Å	V = 2894.62 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.459085	0.669101	0.441803
C2	0.423904	0.603306	0.4187
C3	0.287439	0.586444	0.347015
C4	0.182719	0.634078	0.298663
C5	0.220332	0.699872	0.32317
C6	0.357792	0.71742	0.393669
C7	0.039233	0.609254	0.222242
C8	−0.217875	0.619923	0.169481
C9	−0.314615	0.643106	0.19932
C10	−0.462694	0.634467	0.134605
C11	−0.510213	0.600935	0.040778
C12	−0.408	0.578191	0.013920
C13	−0.265823	0.58721	0.075427
C14	−0.565436	0.658139	0.160689
C15	−0.707409	0.648365	0.097448
C16	−0.754196	0.614684	0.004961
C17	−0.657261	0.591641	−0.022630
C18	−0.261621	0.679895	0.296412
C19	−0.228628	0.6462	0.385752
C20	−0.171971	0.679846	0.479538
C21	−0.147163	0.745881	0.48292
C22	−0.177007	0.782208	0.394904
C23	−0.234954	0.748674	0.300299
C24	−0.151182	0.850473	0.398172
C25	−0.181867	0.884769	0.311638
C26	−0.240332	0.851844	0.2178
C27	−0.266307	0.785613	0.212086
C28	−0.231048	0.534678	0.453744
C29	−0.263258	0.464258	0.419769
C30	−0.383416	0.441131	0.334245
C31	−0.400861	0.374386	0.311746
C32	−0.298401	0.329991	0.374211
C33	−0.179307	0.351947	0.460391
C34	−0.163357	0.418363	0.482809
Cl1	0.098922	0.762877	0.264654
Cl2	−0.520285	0.49292	0.254683
N1	−0.073292	0.631101	0.233122
N2	−0.253661	0.578559	0.378774
H1	−0.312754	0.278125	0.355741
H2	−0.495585	0.357814	0.245535
H3	−0.099608	0.317424	0.510106
H4	−0.072912	0.436673	0.550488
H5	−0.444034	0.552982	−0.057849
H6	−0.188386	0.569346	0.054631
H7	−0.86678	0.607291	−0.044171
H8	−0.784555	0.666778	0.118708
H9	−0.691944	0.565845	−0.093793
H10	−0.53005	0.684071	0.231701
H11	−0.148872	0.652148	0.546951
H12	−0.103269	0.771351	0.55502
H13	−0.311759	0.760707	0.139612
H14	−0.265388	0.879235	0.14938
H15	−0.10665	0.875251	0.470858
H16	−0.161793	0.937135	0.314966
H17	−0.293864	0.560493	0.307772
H18	−0.050784	0.661603	0.291903
H19	0.258607	0.53557	0.326131
H20	0.502812	0.565354	0.455782
H21	0.384013	0.768913	0.409929
H22	0.565794	0.683094	0.497151
O1	0.030999	0.570218	0.158071
O2	−0.18273	0.548462	0.543095

(136)

Crystal data

Orthorhombic, P212121	c = 16.3 Å
a = 10.9 Å	V = 2809.62 Å^3
b = 15.9 Å

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.25664	0.805349	0.882017
C2	0.196411	0.826522	0.954518
C3	0.201629	0.772114	1.02105
C4	0.267112	0.69623	1.01703
C5	0.326317	0.675977	0.943516
C6	0.320781	0.729815	0.876178
C7	0.266612	0.646342	1.09568
C8	0.395261	0.580733	1.20073
C9	0.419791	0.495687	1.21075
C10	0.445497	0.464201	1.29122
C11	0.443716	0.520616	1.35946
C12	0.417441	0.606974	1.34582
C13	0.394634	0.636518	1.26843
C14	0.47198	0.377913	1.30555
C15	0.495428	0.34911	1.38344
C16	0.493723	0.404953	1.45083
C17	0.468444	0.488863	1.43894
C18	0.417704	0.437779	1.13871
C19	0.30701	0.400028	1.11571
C20	0.30266	0.345878	1.0464
C21	0.407447	0.330274	1.00233
C22	0.522048	0.366217	1.0241
C23	0.527184	0.420535	1.09381
C24	0.630878	0.34997	0.979067
C25	0.740982	0.38569	1.00147
C26	0.746417	0.439367	1.07043
C27	0.642468	0.456429	1.11545
C28	0.083067	0.391287	1.1501
C29	−0.006132	0.425785	1.21207
C30	−0.103257	0.376769	1.2427
C31	−0.190693	0.411809	1.2949
C32	−0.1838	0.496652	1.31592
C33	−0.089129	0.546429	1.28522
C34	−0.001228	0.511136	1.23364
Cl1	0.406328	0.581398	0.931619
Cl2	−0.115744	0.269803	1.22152
N1	0.376665	0.614817	1.12126
N2	0.202779	0.416107	1.16341
H1	−0.253038	0.523496	1.35625
H2	−0.263674	0.372088	1.31873
H3	−0.083842	0.612929	1.30053
H4	0.070126	0.551147	1.20764
H5	0.416664	0.6498	1.39784
H6	0.375629	0.702721	1.25748
H7	0.512429	0.381294	1.51207
H8	0.515489	0.282813	1.39333
H9	0.466897	0.53231	1.49049
H10	0.473488	0.334925	1.25376
H11	0.215337	0.318007	1.02976
H12	0.403105	0.288897	0.949257
H13	0.647774	0.497337	1.16877
H14	0.833749	0.467302	1.08815
H15	0.62546	0.308433	0.926147
H16	0.823871	0.372752	0.966454
H17	0.217631	0.452686	1.21318
H18	0.443281	0.605357	1.07895
H19	0.153706	0.786321	1.07777
H20	0.145421	0.885176	0.959119
H21	0.366487	0.71185	0.819684
H22	0.253083	0.84722	0.829386
O1	0.173085	0.642695	1.13725
O2	0.049821	0.347184	1.09313

(137)

Crystal data

Monoclinic, P21/c	c = 9.0 Å
a = 11.0 Å	β = 71.7°
b = 30.0 Å	V = 2843.05 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.994308	0.010803	0.698978
C2	0.985743	−0.020948	0.813851
C3	1.09495	−0.03389	0.848231
C4	1.21367	−0.015554	0.76759
C5	1.22039	0.016260	0.65229
C6	1.1117	0.029360	0.617289
C7	1.32937	−0.027110	0.814269
C8	1.47697	−0.091601	0.798079
C9	1.50089	−0.135613	0.747325
C10	1.6082	−0.158542	0.767424
C11	1.69016	−0.136073	0.837789
C12	1.66106	−0.091593	0.888488
C13	1.55748	−0.069771	0.870856
C14	1.63594	−0.203707	0.721716
C15	1.73966	−0.224917	0.742628
C16	1.82129	−0.202385	0.810535
C17	1.79649	−0.158858	0.857291
C18	1.41002	−0.15997	0.684323
C19	1.29343	−0.173505	0.786782
C20	1.20272	−0.196182	0.733051
C21	1.23017	−0.205824	0.578274
C22	1.34869	−0.193734	0.4694
C23	1.43996	−0.170562	0.522797
C24	1.37857	−0.203856	0.309127
C25	1.49342	−0.19143	0.205106
C26	1.58326	−0.168097	0.257477
C27	1.55729	−0.157844	0.412271
C28	1.15464	−0.146846	1.03871
C29	1.15622	−0.133121	1.19774
C30	1.05379	−0.142008	1.33192
C31	1.05417	−0.126299	1.47645
C32	1.15607	−0.100902	1.48856
C33	1.25826	−0.091500	1.35668
C34	1.258	−0.107697	1.2129
Cl1	1.36621	0.039368	0.546277
Cl2	0.925454	−0.174489	1.32525
N1	1.36994	−0.070271	0.779273
N2	1.26608	−0.165938	0.947806
H1	1.15504	−0.088513	1.6017
H2	0.974326	−0.134158	1.57861
H3	1.33772	−0.071444	1.36499
H4	1.3371	−0.099584	1.10979
H5	1.7226	−0.074460	0.943244
H6	1.53572	−0.035660	0.909033
H7	1.90306	−0.219585	0.825985
H8	1.75908	−0.259443	0.706487
H9	1.85803	−0.141123	0.910585
H10	1.5741	−0.221435	0.66922
H11	1.1123	−0.205519	0.816444
H12	1.1607	−0.223339	0.537141
H13	1.62656	−0.139797	0.451934
H14	1.67364	−0.158088	0.174548
H15	1.30838	−0.221619	0.269932
H16	1.51527	−0.199351	0.082430
H17	1.34103	−0.165916	0.989331
H18	1.32136	−0.088555	0.72247
H19	1.08786	−0.059001	0.937107
H20	0.894492	−0.035720	0.877216
H21	1.11985	0.053864	0.526488
H22	0.909521	0.021171	0.671583
O1	1.37816	−0.000202	0.879
O2	1.06282	−0.14033	0.993939

(138)

Crystal data

Monoclinic, P21/c	c = 18.1 Å
a = 12.4 Å	β = 70.9°
b = 13.7 Å	V = 2914.72 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.456142	0.626948	0.484378
C2	0.533194	0.596512	0.413345
C3	0.496719	0.534544	0.365921
C4	0.384121	0.500531	0.38806
C5	0.307946	0.532575	0.459585
C6	0.34345	0.595584	0.507296
C7	0.357125	0.434355	0.330533
C8	0.254216	0.28703	0.316653
C9	0.258346	0.188381	0.331743
C10	0.216377	0.120277	0.287813
C11	0.169339	0.155211	0.230648
C12	0.166258	0.25682	0.218171
C13	0.207344	0.321372	0.259876
C14	0.221749	0.018284	0.298073
C15	0.181397	−0.045339	0.254725
C16	0.133581	−0.010575	0.198992
C17	0.128012	0.087731	0.187255
C18	0.311874	0.155066	0.389982
C19	0.429545	0.161745	0.373803
C20	0.479945	0.13031	0.429748
C21	0.413421	0.092500	0.499679
C22	0.293712	0.083671	0.518737
C23	0.242246	0.115416	0.463079
C24	0.224421	0.045154	0.591237
C25	0.108177	0.038501	0.608968
C26	0.056682	0.070804	0.554467
C27	0.121679	0.108327	0.483544
C28	0.610002	0.224903	0.278945
C29	0.663048	0.248551	0.193663
C30	0.772111	0.213838	0.151075
C31	0.825661	0.243141	0.074227
C32	0.772103	0.309174	0.039441
C33	0.664669	0.345325	0.081144
C34	0.610831	0.31517	0.157706
Cl1	0.164012	0.499561	0.491702
Cl2	0.842432	0.129057	0.190003
N1	0.290904	0.355516	0.361137
N2	0.49767	0.19634	0.300568
H1	0.815006	0.332139	−0.020390
H2	0.909182	0.21388	0.042200
H3	0.622676	0.397554	0.054732
H4	0.527944	0.345718	0.19054
H5	0.130047	0.283145	0.174776
H6	0.205328	0.39902	0.250153
H7	0.101738	−0.061702	0.165312
H8	0.186436	−0.123181	0.263416
H9	0.092063	0.115409	0.144116
H10	0.258454	−0.009062	0.340791
H11	0.571259	0.137627	0.416015
H12	0.453167	0.068411	0.541833
H13	0.080782	0.133051	0.442316
H14	−0.035393	0.066095	0.568781
H15	0.265325	0.021093	0.632766
H16	0.055735	0.008851	0.664748
H17	0.461033	0.195888	0.258239
H18	0.276979	0.339169	0.417878
H19	0.554813	0.510803	0.309829
H20	0.621297	0.620912	0.394973
H21	0.282033	0.619867	0.561908
H22	0.483233	0.675711	0.522103
O1	0.397577	0.449863	0.260253
O2	0.6639	0.233123	0.324044

(139)

Crystal data

Triclinic, P1	α = 89.5°
a = 12.6 Å	β = 62.2°
b = 10.8 Å	γ = 94.8°
c = 11.5 Å	V = 1379.44 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.343507	0.37478	0.155749
C2	0.348947	0.348358	0.271168
C3	0.349437	0.444713	0.350142
C4	0.344009	0.568208	0.316259
C5	0.339413	0.59308	0.199159
C6	0.339427	0.496884	0.11942
C7	0.338776	0.666842	0.408972
C8	0.420468	0.74154	0.552908
C9	0.325925	0.746324	0.678328
C10	0.337024	0.83776	0.762257
C11	0.445844	0.918675	0.717091
C12	0.540864	0.90756	0.589028
C13	0.528131	0.821819	0.508399
C14	0.242833	0.850222	0.890809
C15	0.255619	0.938388	0.96986
C16	0.363173	1.01826	0.924995
C17	0.4562	1.00831	0.801287
C18	0.215185	0.657065	0.727503
C19	0.108392	0.689456	0.734457
C20	0.003777	0.602948	0.787734
C21	0.006465	0.486542	0.833481
C22	0.113115	0.448931	0.828769
C23	0.218628	0.535267	0.775625
C24	0.117208	0.328615	0.875793
C25	0.221069	0.293789	0.871598
C26	0.325398	0.379113	0.82023
C27	0.324251	0.496492	0.773569
C28	0.007027	0.875108	0.740829
C29	0.027912	1.00406	0.678719
C30	−0.058659	1.05606	0.654962
C31	−0.040628	1.17953	0.608193
C32	0.063200	1.25349	0.58691
C33	0.149631	1.20402	0.611278
C34	0.131577	1.08029	0.656678
Cl1	0.338411	0.743534	0.145563
Cl2	−0.188769	0.968114	0.676266
N1	0.413562	0.655179	0.463761
N2	0.104078	0.807438	0.684962
H1	0.076031	1.34995	0.551194
H2	−0.108393	1.21675	0.588778
H3	0.230549	1.26143	0.595602
H4	0.197778	1.04147	0.677956
H5	0.623481	0.969288	0.554968
H6	0.599487	0.81515	0.408849
H7	0.372016	1.0875	0.988606
H8	0.182244	0.946778	1.06776
H9	0.539445	1.06932	0.765781
H10	0.159953	0.789041	0.925853
H11	−0.077975	0.631981	0.792187
H12	−0.074039	0.420937	0.873667
H13	0.404878	0.561568	0.73543
H14	0.407271	0.351973	0.818062
H15	0.035859	0.264169	0.915773
H16	0.223046	0.201274	0.908146
H17	0.174704	0.837488	0.596872
H18	0.483638	0.604098	0.417164
H19	0.349919	0.424558	0.442499
H20	0.351615	0.253176	0.300355
H21	0.33641	0.518791	0.028975
H22	0.342687	0.300487	0.093110
O1	0.270195	0.747722	0.436398
O2	−0.087634	0.838899	0.837155

(140)

Crystal data

Triclinic, P1	α = 76.9°
a = 10.3 Å	β = 89.2°
b = 10.6 Å	γ = 86.3°
c = 13.4 Å	V = 1418.4 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.191051	0.102863	0.295057
C2	0.077445	0.116854	0.237429
C3	0.085640	0.126933	0.132658
C4	0.20509	0.124184	0.081630
C5	0.31815	0.108351	0.141803
C6	0.311101	0.097820	0.247305
C7	0.195629	0.133128	−0.031881
C8	0.322033	0.182653	−0.192982
C9	0.407024	0.268851	−0.248945
C10	0.443561	0.258177	−0.350102
C11	0.393288	0.158433	−0.391616
C12	0.308196	0.072282	−0.330905
C13	0.27308	0.082748	−0.234146
C14	0.528272	0.344328	−0.411473
C15	0.561343	0.331881	−0.508639
C16	0.511802	0.232963	−0.549461
C17	0.429382	0.14819	−0.4919
C18	0.45762	0.372155	−0.203384
C19	0.380443	0.4859	−0.20518
C20	0.426977	0.585385	−0.162126
C21	0.548612	0.570902	−0.119569
C22	0.630613	0.457536	−0.115916
C23	0.5841	0.356869	−0.158267
C24	0.756159	0.4411	−0.071250
C25	0.833407	0.32956	−0.067940
C26	0.787611	0.22952	−0.109565
C27	0.666333	0.242613	−0.15358
C28	0.18376	0.613198	−0.286903
C29	0.064109	0.596237	−0.344177
C30	0.024935	0.684525	−0.435179
C31	−0.089062	0.669213	−0.484733
C32	−0.16612	0.566813	−0.444003
C33	−0.129006	0.47831	−0.353851
C34	−0.014760	0.493398	−0.3051
Cl1	0.474607	0.095483	0.091632
Cl2	0.117399	0.812207	−0.493432
N1	0.294171	0.189827	−0.091379
N2	0.255449	0.498592	−0.247639
H1	−0.255064	0.556484	−0.483233
H2	−0.116253	0.738141	−0.555553
H3	−0.188535	0.398099	−0.321309
H4	0.013066	0.425336	−0.23375
H5	0.270691	−0.004186	−0.362404
H6	0.206876	0.017477	−0.188814
H7	0.538908	0.22428	−0.626344
H8	0.6262	0.398951	−0.554556
H9	0.390386	0.071714	−0.522547
H10	0.566584	0.420715	−0.380558
H11	0.365303	0.672765	−0.16523
H12	0.58321	0.647876	−0.087126
H13	0.632022	0.16537	−0.185677
H14	0.849017	0.141409	−0.106893
H15	0.790108	0.518875	−0.039413
H16	0.929524	0.317915	−0.033442
H17	0.228478	0.41873	−0.269642
H18	0.361409	0.232395	−0.058016
H19	−0.001385	0.13595	0.086107
H20	−0.017061	0.119958	0.273918
H21	0.400624	0.084840	0.291205
H22	0.186823	0.094794	0.377283
O1	0.100555	0.094124	−0.066548
O2	0.213076	0.719686	−0.277995

(141)

Crystal data

Triclinic, P1	α = 90.8°
a = 10.6 Å	β = 76.7°
b = 10.3 Å	γ = 93.6°
c = 13.4 Å	V = 1418.67 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.604789	0.808245	0.79445
C2	0.618859	0.921858	0.736997
C3	0.628272	0.913897	0.632381
C4	0.624842	0.794681	0.581329
C5	0.608909	0.681622	0.641343
C6	0.59903	0.688442	0.746691
C7	0.632808	0.804415	0.468058
C8	0.682012	0.678158	0.306779
C9	0.768381	0.593007	0.250833
C10	0.757895	0.556451	0.149775
C11	0.658166	0.606825	0.108341
C12	0.571873	0.692085	0.169008
C13	0.582166	0.727232	0.265682
C14	0.844221	0.471606	0.088427
C15	0.831949	0.438494	−0.008642
C16	0.733046	0.488132	−0.049389
C17	0.648113	0.570679	0.008147
C18	0.871707	0.542461	0.296338
C19	0.985381	0.61981	0.294577
C20	1.08492	0.573612	0.337693
C21	1.07057	0.452145	0.380289
C22	0.957308	0.369996	0.38391
C23	0.856578	0.416178	0.34151
C24	0.941011	0.244611	0.428599
C25	0.829554	0.167213	0.431881
C26	0.729451	0.212686	0.390207
C27	0.742405	0.333802	0.346175
C28	1.11266	0.816312	0.212763
C29	1.09565	0.935741	0.155458
C30	1.1844	0.975068	0.064563
C31	1.16914	1.08903	0.015145
C32	1.06637	1.16594	0.055955
C33	0.977452	1.12872	0.146046
C34	0.992486	1.0145	0.194649
Cl1	0.595277	0.525462	0.591193
Cl2	1.31258	0.882786	0.006257
N1	0.689114	0.705874	0.408255
N2	0.997863	0.744685	0.252163
H1	1.05609	1.25487	0.016840
H2	1.2384	1.11633	−0.055615
H3	0.89698	1.18816	0.178659
H4	0.924137	0.986586	0.265968
H5	0.495456	0.729702	0.137546
H6	0.516812	0.793544	0.311049
H7	0.724509	0.460995	−0.1262
H8	0.899141	0.373532	−0.054547
H9	0.571654	0.609749	−0.022448
H10	0.920577	0.433225	0.11931
H11	1.17221	0.635417	0.334627
H12	1.14758	0.417799	0.41278
H13	0.665129	0.367877	0.314032
H14	0.641409	0.151156	0.39285
H15	1.01883	0.210907	0.460471
H16	0.818023	0.071223	0.466393
H17	0.918075	0.771132	0.229746
H18	0.73199	0.638724	0.441349
H19	0.637183	1.00095	0.58601
H20	0.62252	1.01618	0.773502
H21	0.585978	0.598929	0.790468
H22	0.59719	0.812283	0.876559
O1	0.593583	0.899566	0.433837
O2	1.2193	0.787214	0.2217

(142)

Crystal data

Orthorhombic, P212121	c = 17.9 Å
a = 14.5 Å	V = 2779.54 Å^3
b = 10.7 Å

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.167083	0.221219	0.259567
C2	0.148523	0.285344	0.19361
C3	0.182659	0.240326	0.126055
C4	0.235868	0.131747	0.123767
C5	0.253618	0.068525	0.190597
C6	0.219949	0.113171	0.258364
C7	0.265694	0.082248	0.048720
C8	0.345804	0.158985	−0.065228
C9	0.316134	0.252746	−0.112779
C10	0.345659	0.251169	−0.189238
C11	0.403291	0.152172	−0.215097
C12	0.430581	0.058017	−0.16421
C13	0.403244	0.061570	−0.090888
C14	0.31872	0.344695	−0.240858
C15	0.347354	0.340249	−0.314111
C16	0.404334	0.242407	−0.339551
C17	0.431632	0.150532	−0.290969
C18	0.252822	0.352078	−0.085211
C19	0.157673	0.333767	−0.087944
C20	0.096985	0.427856	−0.061263
C21	0.131923	0.536274	−0.032535
C22	0.228034	0.558964	−0.029015
C23	0.289416	0.465485	−0.056337
C24	0.264676	0.670848	0.000458
C25	0.358281	0.690417	0.003207
C26	0.4192	0.598194	−0.023774
C27	0.385852	0.488654	−0.052858
C28	0.036721	0.171766	−0.108891
C29	0.029289	0.039884	−0.136076
C30	−0.048207	−0.004706	−0.174686
C31	−0.055469	−0.129693	−0.194167
C32	0.013841	−0.212795	−0.174088
C33	0.090668	−0.170864	−0.134907
C34	0.098126	−0.045644	−0.116313
Cl1	0.320843	−0.065346	0.191159
Cl2	−0.13614	0.094205	−0.203545
N1	0.32101	0.164654	0.011314
N2	0.123681	0.222059	−0.117187
H1	0.007130	−0.310373	−0.189023
H2	−0.115675	−0.160802	−0.225037
H3	0.144512	−0.235097	−0.117828
H4	0.156777	−0.015759	−0.082858
H5	0.474451	−0.017072	−0.18411
H6	0.424239	−0.009674	−0.051385
H7	0.426422	0.240117	−0.397628
H8	0.326048	0.412682	−0.352843
H9	0.475474	0.074774	−0.310023
H10	0.27511	0.420262	−0.221447
H11	0.023458	0.41093	−0.063703
H12	0.084806	0.607448	−0.012245
H13	0.433264	0.418739	−0.074092
H14	0.493193	0.614203	−0.021735
H15	0.217025	0.741243	0.020923
H16	0.38565	0.776595	0.025933
H17	0.171337	0.167271	−0.142131
H18	0.32999	0.248178	0.036340
H19	0.167248	0.288969	0.074166
H20	0.106941	0.369359	0.194435
H21	0.235352	0.063064	0.309574
H22	0.140605	0.255325	0.312612
O1	0.242274	−0.018482	0.023881
O2	−0.027984	0.226235	−0.080280

(143)

Crystal data

Triclinic, P1	α = 91.9°
a = 11.5 Å	β = 73.8°
b = 10.9 Å	γ = 67.8°
c = 12.9 Å	V = 1423.41 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.398694	0.548473	0.682211
C2	0.444064	0.492515	0.765929
C3	0.392414	0.567528	0.869453
C4	0.29498	0.698349	0.890895
C5	0.250951	0.753056	0.805626
C6	0.30176	0.678362	0.701935
C7	0.251026	0.778288	1.00226
C8	0.168201	0.746977	1.1958
C9	0.092834	0.687722	1.26171
C10	0.057563	0.717813	1.37741
C11	0.100105	0.807642	1.42343
C12	0.178516	0.863097	1.35262
C13	0.212901	0.83373	1.24183
C14	−0.019641	0.661618	1.44921
C15	−0.053887	0.694086	1.56021
C16	−0.012276	0.783517	1.60546
C17	0.063487	0.838618	1.53812
C18	0.050541	0.593555	1.21138
C19	−0.079336	0.635063	1.21013
C20	−0.118528	0.546933	1.15886
C21	−0.028873	0.420096	1.11041
C22	0.103952	0.372552	1.11019
C23	0.143942	0.460364	1.16179
C24	0.19725	0.241213	1.06077
C25	0.325478	0.196978	1.06219
C26	0.365202	0.282968	1.11414
C27	0.277035	0.411138	1.16268
C28	−0.304957	0.809669	1.29568
C29	−0.378031	0.956076	1.3425
C30	−0.489785	1.03585	1.31484
C31	−0.563742	1.16866	1.3649
C32	−0.528707	1.22238	1.44445
C33	−0.41914	1.14411	1.47376
C34	−0.344772	1.01194	1.42284
Cl1	0.128465	0.913795	0.827356
Cl2	−0.536688	0.976705	1.21404
N1	0.204787	0.713412	1.08268
N2	−0.169636	0.76628	1.25757
H1	−0.587675	1.32588	1.48338
H2	−0.648512	1.2292	1.34095
H3	−0.391888	1.18523	1.53631
H4	−0.260735	0.949318	1.44717
H5	0.211975	0.930412	1.38774
H6	0.270733	0.878179	1.18789
H7	−0.039873	0.807993	1.69333
H8	−0.113193	0.650065	1.61368
H9	0.096773	0.907107	1.57187
H10	−0.051237	0.591993	1.41508
H11	−0.220204	0.58159	1.15975
H12	−0.059854	0.353935	1.07079
H13	0.308033	0.475937	1.20374
H14	0.466227	0.247143	1.11648
H15	0.16502	0.175796	1.0217
H16	0.396168	0.095960	1.02412
H17	−0.131335	0.833495	1.26832
H18	0.189946	0.63343	1.0572
H19	0.427404	0.524787	0.935324
H20	0.519721	0.391198	0.750733
H21	0.264844	0.722565	0.637488
H22	0.438235	0.491	0.600959
O1	0.260335	0.884436	1.01735
O2	−0.363695	0.737599	1.29404

(144)

Crystal data

Monoclinic, I2/a	c = 12.9 Å
a = 25.3 Å	β = 79.0°
b = 17.4 Å	V = 5575.29 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.815629	0.759737	0.537495
C2	0.82645	0.71344	0.447821
C3	0.827659	0.634479	0.459136
C4	0.818938	0.599276	0.558841
C5	0.807958	0.647047	0.647954
C6	0.80615	0.726517	0.637368
C7	0.820848	0.51289	0.554424
C8	0.836716	0.396413	0.653926
C9	0.870166	0.364671	0.716432
C10	0.866094	0.284681	0.741302
C11	0.82896	0.238049	0.699098
C12	0.79602	0.273092	0.635338
C13	0.799263	0.349855	0.613416
C14	0.898292	0.249499	0.806745
C15	0.894195	0.172243	0.828056
C16	0.857714	0.126154	0.785479
C17	0.825749	0.158669	0.722457
C18	0.908097	0.414013	0.762227
C19	0.960505	0.423623	0.705624
C20	0.997634	0.470471	0.746489
C21	0.982058	0.506714	0.841755
C22	0.929364	0.499122	0.90177
C23	0.891949	0.451849	0.861359
C24	0.912812	0.536866	0.999977
C25	0.861401	0.528465	1.05666
C26	0.824338	0.481422	1.01714
C27	0.839155	0.443941	0.922158
C28	1.02124	0.39367	0.534604
C29	1.03001	0.33747	0.444004
C30	1.01802	0.258919	0.446719
C31	1.03118	0.213582	0.356302
C32	1.05661	0.245917	0.261318
C33	1.06971	0.323561	0.256886
C34	1.05692	0.367907	0.347505
Cl1	0.794136	0.611362	0.776993
Cl2	0.987838	0.212188	0.562685
N1	0.838458	0.475599	0.634789
N2	0.975066	0.385585	0.608602
H1	1.0665	0.210132	0.191251
H2	1.02154	0.152918	0.361737
H3	1.09007	0.3493	0.183284
H4	1.06777	0.428153	0.346754
H5	0.767353	0.23783	0.603824
H6	0.774251	0.375861	0.563803
H7	0.854945	0.065181	0.802945
H8	0.919222	0.146403	0.87833
H9	0.797345	0.123878	0.689473
H10	0.926431	0.284605	0.839761
H11	1.03773	0.477654	0.700304
H12	1.01074	0.542562	0.872305
H13	0.810572	0.407515	0.892437
H14	0.783782	0.474596	1.06251
H15	0.941765	0.572762	1.02967
H16	0.849141	0.557702	1.1319
H17	0.947893	0.346667	0.593403
H18	0.853517	0.507936	0.687468
H19	0.834931	0.596894	0.390719
H20	0.833704	0.738823	0.369385
H21	0.797024	0.761623	0.708087
H22	0.814288	0.821726	0.530189
O1	0.809305	0.479952	0.47796
O2	1.0547	0.443873	0.537077

(145)

Crystal data

Triclinic, P1	α = 67.7°
a = 10.0 Å	β = 113.0°
b = 24.4 Å	γ = 57.0°
c = 11.6 Å	V = 1407.56 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.862722	0.491131	0.232939
C2	0.929394	0.41417	0.361172
C3	0.879111	0.418154	0.45565
C4	0.759976	0.498811	0.42295
C5	0.693905	0.575633	0.292979
C6	0.745999	0.571499	0.199324
C7	0.701381	0.501046	0.52377
C8	0.908259	0.373147	0.851001
C9	1.1198	0.269511	1.02871
C10	1.14292	0.2338	1.17415
C11	0.951066	0.305034	1.13687
C12	0.740914	0.409707	0.954611
C13	0.718119	0.443868	0.81465
C14	1.3519	0.128919	1.35638
C15	1.3696	0.096755	1.49402
C16	1.1801	0.167383	1.45717
C17	0.975207	0.269364	1.28193
C18	1.3146	0.195998	1.06276
C19	1.29337	0.159678	1.00072
C20	1.47952	0.092199	1.03038
C21	1.68314	0.061068	1.1218
C22	1.71412	0.095744	1.18815
C23	1.5268	0.164523	1.15653
C24	1.92296	0.064911	1.2824
C25	1.94715	0.100586	1.34348
C26	1.76203	0.16885	1.3122
C27	1.55713	0.200137	1.22101
C28	1.1095	0.12392	0.928086
C29	0.874922	0.168838	0.782282
C30	0.717974	0.237393	0.584565
C31	0.522347	0.265866	0.460899
C32	0.483839	0.22467	0.535101
C33	0.642628	0.153936	0.732715
C34	0.838605	0.125252	0.85478
Cl1	0.554644	0.676517	0.248477
Cl2	0.76085	0.2896	0.483598
N1	0.894811	0.405862	0.713447
N2	1.08803	0.188799	0.903526
H1	0.330743	0.24726	0.438146
H2	0.403455	0.319378	0.308118
H3	0.615423	0.1204	0.791662
H4	0.96894	0.067956	1.0101
H5	0.594942	0.464031	0.926278
H6	0.557886	0.523876	0.675508
H7	1.19689	0.140797	1.56753
H8	1.53102	0.016119	1.63266
H9	0.827714	0.324522	1.25157
H10	1.49806	0.074139	1.38556
H11	1.45845	0.064876	0.980841
H12	1.82331	0.009511	1.14306
H13	1.41585	0.252487	1.19797
H14	1.78162	0.196946	1.36066
H15	2.06403	0.012367	1.30533
H16	2.10811	0.076491	1.41563
H17	0.917937	0.260145	0.813235
H18	1.05349	0.350908	0.763614
H19	0.926323	0.359156	0.55235
H20	1.01973	0.351379	0.387557
H21	0.695005	0.631511	0.100911
H22	0.901339	0.48899	0.158356
O1	0.503667	0.577665	0.443177
O2	1.30926	0.032181	1.06002

(146)

Crystal data

Orthorhombic, P212121	c = 11.3 Å
a = 11.0 Å	V = 2765.43 Å^3
b = 22.4 Å

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.253957	0.040233	0.793478
C2	0.331761	0.080315	0.849741
C3	0.306434	0.098611	0.96458
C4	0.202455	0.078896	1.02549
C5	0.125551	0.038225	0.967109
C6	0.15138	0.0191	0.852364
C7	0.176382	0.101172	1.1487
C8	0.276279	0.14179	1.32633
C9	0.345814	0.192381	1.34852
C10	0.354217	0.215447	1.46598
C11	0.289171	0.186117	1.55887
C12	0.216795	0.135432	1.53154
C13	0.210388	0.113563	1.41852
C14	0.423669	0.267059	1.49416
C15	0.43006	0.287887	1.60848
C16	0.366986	0.258366	1.70048
C17	0.29782	0.208697	1.67573
C18	0.403265	0.224781	1.24746
C19	0.524586	0.218334	1.21698
C20	0.577554	0.252805	1.12518
C21	0.509177	0.29373	1.06428
C22	0.383831	0.301556	1.09075
C23	0.32974	0.266708	1.18288
C24	0.311209	0.343159	1.02768
C25	0.189726	0.350135	1.05386
C26	0.135915	0.315627	1.14448
C27	0.204002	0.275048	1.2076
C28	0.603078	0.117081	1.2641
C29	0.699686	0.084813	1.33394
C30	0.72948	0.094844	1.45307
C31	0.8207	0.061690	1.50863
C32	0.884326	0.018313	1.4459
C33	0.855735	0.007332	1.3278
C34	0.763827	0.040044	1.27369
Cl1	−0.002559	0.007290	1.03372
Cl2	0.652645	0.147141	1.5399
N1	0.277801	0.117906	1.21093
N2	0.60213	0.177279	1.27689
H1	0.955531	−0.007109	1.48994
H2	0.84045	0.070102	1.60126
H3	0.904223	−0.026813	1.27826
H4	0.738192	0.031361	1.18241
H5	0.166547	0.113649	1.60245
H6	0.154864	0.074925	1.3972
H7	0.372875	0.275214	1.79051
H8	0.483729	0.327503	1.62827
H9	0.248237	0.185847	1.74579
H10	0.471745	0.290237	1.42369
H11	0.673184	0.245729	1.10412
H12	0.550029	0.320304	0.994111
H13	0.161378	0.248344	1.27629
H14	0.039554	0.320976	1.16429
H15	0.353616	0.36936	0.957798
H16	0.134697	0.382032	1.00475
H17	0.665044	0.195244	1.33173
H18	0.363291	0.110002	1.17921
H19	0.367093	0.130507	1.00683
H20	0.412302	0.097173	0.804807
H21	0.090283	−0.012637	0.810357
H22	0.272654	0.025232	0.703821
O1	0.073237	0.10666	1.18789
O2	0.535867	0.089921	1.19583

(147)

Crystal data

Monoclinic, P21/c	c = 21.4 Å
a = 11.5 Å	β = 101.4°
b = 11.4 Å	V = 2756.4 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.179472	0.229524	0.375758
C2	0.230832	0.25171	0.323191
C3	0.320964	0.179812	0.311027
C4	0.362353	0.085423	0.350885
C5	0.309195	0.064507	0.403254
C6	0.217889	0.135432	0.415579
C7	0.461526	0.016863	0.332073
C8	0.652033	−0.079067	0.367163
C9	0.750764	−0.028915	0.349839
C10	0.844828	−0.103934	0.339056
C11	0.835933	−0.227244	0.347293
C12	0.733244	−0.273627	0.365371
C13	0.643407	−0.201391	0.3748
C14	0.947631	−0.059168	0.32012
C15	1.03681	−0.132543	0.310189
C16	1.02805	−0.254325	0.318677
C17	0.929591	−0.300503	0.336804
C18	0.761581	0.099898	0.341149
C19	0.715512	0.153174	0.282837
C20	0.731854	0.275076	0.27493
C21	0.796038	0.33997	0.323478
C22	0.847743	0.288947	0.382646
C23	0.830557	0.166996	0.391379
C24	0.915738	0.355061	0.432833
C25	0.96554	0.303514	0.489794
C26	0.948765	0.182893	0.498697
C27	0.882879	0.116504	0.450979
C28	0.63898	0.109966	0.168539
C29	0.595153	0.008837	0.125322
C30	0.648226	−0.017106	0.073245
C31	0.60455	−0.107253	0.031436
C32	0.506871	−0.171882	0.040648
C33	0.45347	−0.147448	0.092109
C34	0.497839	−0.058086	0.13413
Cl1	0.351166	−0.053576	0.454606
Cl2	0.773225	0.056258	0.059700
N1	0.556276	−0.008149	0.378681
N2	0.655118	0.084804	0.232508
H1	0.473174	−0.241572	0.007515
H2	0.647986	−0.126242	−0.008070
H3	0.377222	−0.197538	0.099676
H4	0.455727	−0.038387	0.174125
H5	0.726416	−0.367558	0.3713
H6	0.563818	−0.236089	0.388152
H7	1.09926	−0.3113	0.310649
H8	1.1147	−0.096570	0.295546
H9	0.921713	−0.394219	0.343244
H10	0.954732	0.034361	0.313423
H11	0.694671	0.314135	0.229358
H12	0.80814	0.433	0.316588
H13	0.870772	0.023794	0.45849
H14	0.988315	0.142169	0.543773
H15	0.927852	0.447873	0.425229
H16	1.0177	0.355022	0.527944
H17	0.625407	0.006435	0.244869
H18	0.553345	0.013272	0.424125
H19	0.361506	0.194494	0.26997
H20	0.200762	0.324801	0.291799
H21	0.177543	0.116058	0.456163
H22	0.108638	0.284899	0.385785
O1	0.45755	−0.008590	0.276055
O2	0.659833	0.204565	0.146933

(148)

Crystal data

Monoclinic, P21/c	c = 8.4 Å
a = 20.8 Å	β = 77.3°
b = 16.6 Å	V = 2832.53 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.564812	0.989628	0.742623
C2	0.607212	1.03218	0.818674
C3	0.618905	1.00431	0.965313
C4	0.588094	0.934844	1.04039
C5	0.545705	0.892718	0.961185
C6	0.534355	0.919825	0.813355
C7	0.599217	0.90839	1.20274
C8	0.684318	0.900357	1.36425
C9	0.736062	0.945688	1.39759
C10	0.756506	0.932968	1.54747
C11	0.723939	0.873554	1.65917
C12	0.671868	0.828665	1.61876
C13	0.652305	0.84127	1.47603
C14	0.807705	0.978614	1.59123
C15	0.825938	0.965324	1.73626
C16	0.794115	0.905861	1.84554
C17	0.744016	0.86115	1.80741
C18	0.769217	1.00837	1.28111
C19	0.83418	0.997908	1.19636
C20	0.866252	1.05739	1.08565
C21	0.833199	1.12562	1.05961
C22	0.767045	1.13928	1.14237
C23	0.734809	1.08033	1.25575
C24	0.732561	1.2099	1.11616
C25	0.668728	1.22271	1.19926
C26	0.637043	1.16521	1.31352
C27	0.669143	1.09596	1.34135
C28	0.933728	0.917413	1.19948
C29	0.959177	0.833079	1.21068
C30	0.933956	0.760663	1.16385
C31	0.964919	0.687352	1.17777
C32	1.02175	0.685065	1.23888
C33	1.04829	0.756254	1.28419
C34	1.01741	0.82889	1.26852
Cl1	0.507725	0.803507	1.03832
Cl2	0.864165	0.756412	1.08006
N1	0.663892	0.911365	1.2173
N2	0.867125	0.926351	1.21741
H1	1.04537	0.627574	1.24973
H2	0.944206	0.632611	1.13938
H3	1.09302	0.755162	1.33079
H4	1.03754	0.885518	1.29999
H5	0.647256	0.783117	1.70345
H6	0.612137	0.807195	1.44658
H7	0.809126	0.895933	1.95962
H8	0.865189	1.00115	1.76719
H9	0.718698	0.815496	1.89082
H10	0.832346	1.02489	1.5088
H11	0.917087	1.04792	1.02368
H12	0.857882	1.17061	0.973664
H13	0.644416	1.05249	1.43046
H14	0.586809	1.17581	1.38049
H15	0.75787	1.25405	1.02907
H16	0.642719	1.27707	1.17829
H17	0.838133	0.87841	1.25758
H18	0.697054	0.936234	1.12446
H19	0.650666	1.03895	1.02662
H20	0.631065	1.08691	0.764791
H21	0.501719	0.885558	0.754511
H22	0.555271	1.01045	0.627742
O1	0.553711	0.887521	1.31226
O2	0.972091	0.974181	1.18239

(149)

Crystal data

Triclinic, P1	α = 69.0°
a = 15.1 Å	β = 105.6°
b = 10.9 Å	γ = 89.5°
c = 9.6 Å	V = 1411.74 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.677231	0.132758	0.12317
C2	0.767793	0.146645	0.195302
C3	0.811205	0.24998	0.118092
C4	0.765294	0.34054	−0.031578
C5	0.674462	0.325173	−0.101945
C6	0.630412	0.221599	−0.025764
C7	0.818236	0.448179	−0.107521
C8	0.82926	0.685392	−0.170815
C9	0.819279	0.782734	−0.112562
C10	0.867108	0.896873	−0.155336
C11	0.921607	0.910675	−0.259837
C12	0.92939	0.808458	−0.315229
C13	0.885472	0.698187	−0.271602
C14	0.863692	0.997425	−0.094951
C15	0.909378	1.10666	−0.139345
C16	0.961247	1.12137	−0.245826
C17	0.967477	1.02461	−0.303774
C18	0.763852	0.766148	−0.000859
C19	0.681277	0.847238	−0.044414
C20	0.628503	0.830715	0.062363
C21	0.657956	0.734686	0.208847
C22	0.741142	0.650254	0.259204
C23	0.795074	0.666972	0.153447
C24	0.772188	0.55142	0.411235
C25	0.854102	0.472133	0.459232
C26	0.90865	0.489883	0.356156
C27	0.880147	0.584524	0.207625
C28	0.575091	1.03822	−0.260987
C29	0.571805	1.13473	−0.420916
C30	0.48797	1.19045	−0.538559
C31	0.487546	1.28208	−0.684074
C32	0.570214	1.3203	−0.71428
C33	0.653993	1.26654	−0.599167
C34	0.654228	1.17454	−0.454592
Cl1	0.614234	0.433698	−0.289362
Cl2	0.381614	1.14526	−0.514279
N1	0.783533	0.572428	−0.130026
N2	0.650485	0.943314	−0.195485
H1	0.568708	1.39221	−0.828107
H2	0.421748	1.32245	−0.773204
H3	0.719004	1.29613	−0.620967
H4	0.719793	1.13628	−0.363551
H5	0.971383	0.818437	−0.393971
H6	0.892465	0.619881	−0.313075
H7	0.996827	1.20827	−0.280083
H8	0.905933	1.182	−0.091149
H9	1.00829	1.03355	−0.384066
H10	0.825007	0.986425	−0.011447
H11	0.564637	0.89474	0.024012
H12	0.616578	0.722496	0.28894
H13	0.923554	0.598086	0.130591
H14	0.974327	0.428757	0.395018
H15	0.729753	0.540119	0.489601
H16	0.877417	0.396818	0.57621
H17	0.689583	0.942607	−0.265909
H18	0.733084	0.577435	−0.080295
H19	0.881948	0.261729	0.172356
H20	0.804415	0.077284	0.311615
H21	0.56013	0.211371	−0.083874
H22	0.642697	0.052182	0.182476
O1	0.887885	0.422259	−0.137317
O2	0.516051	1.0454	−0.198191

(150)

Crystal data

Triclinic, P1	α = 75.4°
a = 16.0 Å	β = 92.8°
b = 9.8 Å	γ = 72.9°
c = 9.9 Å	V = 1412.86 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.879605	0.229788	0.916343
C2	0.840396	0.133926	0.876156
C3	0.847571	−0.002173	0.970985
C4	0.894992	−0.047082	1.10627
C5	0.934034	0.051214	1.14472
C6	0.926138	0.188587	1.05043
C7	0.901996	−0.196892	1.20433
C8	0.820907	−0.381392	1.23901
C9	0.768571	−0.427958	1.15513
C10	0.760013	−0.573522	1.20462
C11	0.805328	−0.668654	1.33898
C12	0.857823	−0.615947	1.41982
C13	0.865606	−0.476412	1.3723
C14	0.708627	−0.628474	1.12363
C15	0.702067	−0.769131	1.17371
C16	0.746356	−0.86245	1.30709
C17	0.79701	−0.812897	1.38759
C18	0.722597	−0.327692	1.01429
C19	0.631995	−0.252296	0.994371
C20	0.588178	−0.157706	0.859991
C21	0.635246	−0.139177	0.748701
C22	0.727268	−0.213112	0.763061
C23	0.771402	−0.310147	0.897429
C24	0.776262	−0.193515	0.648274
C25	0.865445	−0.266788	0.664499
C26	0.909123	−0.363847	0.796863
C27	0.863479	−0.385367	0.910293
C28	0.498729	−0.211665	1.12013
C29	0.473615	−0.257065	1.26557
C30	0.515657	−0.248434	1.38925
C31	0.486067	−0.291477	1.51846
C32	0.414245	−0.344633	1.52546
C33	0.371017	−0.352685	1.4034
C34	0.400334	−0.307968	1.27499
Cl1	0.990644	0.011369	1.31134
Cl2	0.604167	−0.177857	1.38791
N1	0.82696	−0.237126	1.18916
N2	0.58648	−0.271881	1.11124
H1	0.391787	−0.3786	1.62664
H2	0.519364	−0.282115	1.61232
H3	0.314426	−0.392974	1.40825
H4	0.366699	−0.31043	1.17802
H5	0.892184	−0.688319	1.5222
H6	0.906384	−0.436769	1.43368
H7	0.740477	−0.973324	1.34536
H8	0.662579	−0.809149	1.10985
H9	0.831831	−0.883899	1.4902
H10	0.674845	−0.557874	1.0205
H11	0.517797	−0.101646	0.848831
H12	0.601429	−0.065967	0.646282
H13	0.897575	−0.460739	1.0115
H14	0.979582	−0.422283	0.809198
H15	0.741637	−0.119254	0.546685
H16	0.902451	−0.250821	0.575889
H17	0.625424	−0.336796	1.20227
H18	0.776944	−0.165405	1.11505
H19	0.819489	−0.078225	0.936283
H20	0.804468	0.164295	0.771362
H21	0.956498	0.262619	1.08372
H22	0.874288	0.336907	0.843645
O1	0.967725	−0.275385	1.28671
O2	0.442143	−0.134861	1.02052

(151)

Crystal data

Triclinic, P1	α = 73.9°
a = 10.8 Å	β = 82.7°
b = 13.4 Å	γ = 93.0°
c = 10.3 Å	V = 1411.88 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.654552	0.622991	0.865292
C2	0.555609	0.57116	0.828763
C3	0.557209	0.465626	0.839644
C4	0.657304	0.40997	0.884351
C5	0.755535	0.463564	0.921074
C6	0.75413	0.56924	0.912161
C7	0.647417	0.295568	0.893866
C8	0.782117	0.16218	0.840693
C9	0.876881	0.148639	0.743764
C10	0.914506	0.046189	0.75469
C11	0.854885	−0.039858	0.864868
C12	0.758801	−0.021445	0.960453
C13	0.722442	0.076541	0.94973
C14	1.00918	0.026531	0.658424
C15	1.04323	−0.072871	0.671399
C16	0.984656	−0.157739	0.780852
C17	0.89228	−0.141244	0.875348
C18	0.934514	0.239699	0.627693
C19	0.870508	0.278344	0.516831
C20	0.924424	0.366577	0.407429
C21	1.03972	0.413207	0.408357
C22	1.10883	0.376354	0.516988
C23	1.05489	0.288869	0.62802
C24	1.22829	0.423909	0.519007
C25	1.29265	0.387186	0.626809
C26	1.23928	0.301014	0.737544
C27	1.12362	0.253194	0.738432
C28	0.686825	0.244543	0.408002
C29	0.5645	0.179003	0.426719
C30	0.47437	0.142946	0.543811
C31	0.362226	0.088254	0.540226
C32	0.338119	0.069114	0.419508
C33	0.425345	0.105998	0.30117
C34	0.536019	0.161215	0.305241
Cl1	0.881578	0.400581	0.985168
Cl2	0.493562	0.165909	0.698999
N1	0.751239	0.264155	0.831422
N2	0.753647	0.228432	0.515316
H1	0.250597	0.026163	0.418045
H2	0.294322	0.061819	0.632698
H3	0.406703	0.092420	0.205915
H4	0.604254	0.193051	0.213939
H5	0.713355	−0.087189	1.04402
H6	0.647867	0.090237	1.02173
H7	1.01265	−0.235848	0.789856
H8	1.11595	−0.086304	0.596579
H9	0.846099	−0.206003	0.959882
H10	1.05459	0.091407	0.573909
H11	0.873165	0.394795	0.323001
H12	1.07938	0.480407	0.323577
H13	1.08338	0.186967	0.824003
H14	1.29022	0.272281	0.822957
H15	1.26789	0.490432	0.43321
H16	1.3842	0.424216	0.627455
H17	0.718444	0.171678	0.602036
H18	0.818477	0.320884	0.776802
H19	0.47998	0.423118	0.814249
H20	0.477287	0.612663	0.792666
H21	0.830965	0.608222	0.94286
H22	0.654341	0.705459	0.858133
O1	0.551646	0.239369	0.948495
O2	0.722545	0.306868	0.29563

(152)

Crystal data

Triclinic, P1	α = 73.1°
a = 10.3 Å	β = 92.6°
b = 13.9 Å	γ = 68.7°
c = 11.4 Å	V = 1432.55 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.744146	0.625001	0.494179
C2	0.835733	0.636527	0.40982
C3	0.963687	0.639375	0.44899
C4	1.00375	0.631956	0.571423
C5	0.910061	0.619821	0.654835
C6	0.781684	0.615909	0.616637
C7	1.14676	0.634363	0.599857
C8	1.28764	0.667692	0.753442
C9	1.28762	0.738253	0.817967
C10	1.41525	0.716712	0.896132
C11	1.53987	0.622792	0.907703
C12	1.53349	0.552838	0.841004
C13	1.41192	0.573822	0.765902
C14	1.42273	0.786488	0.963026
C15	1.54672	0.764056	1.03707
C16	1.66968	0.67093	1.04847
C17	1.66585	0.60188	0.984742
C18	1.15759	0.835735	0.8086
C19	1.12191	0.933447	0.710965
C20	1.00078	1.02707	0.705613
C21	0.919089	1.02212	0.796925
C22	0.951413	0.925381	0.898292
C23	1.0728	0.831014	0.90433
C24	0.867257	0.919883	0.992999
C25	0.900863	0.824928	1.09042
C26	1.02083	0.731286	1.09671
C27	1.10463	0.734036	1.00629
C28	1.19192	1.02005	0.514204
C29	1.30702	1.00151	0.435541
C30	1.38577	0.906729	0.409297
C31	1.48729	0.905437	0.332057
C32	1.512	0.999054	0.27929
C33	1.43333	1.09487	0.302007
C34	1.3318	1.09549	0.378107
Cl1	0.948785	0.604606	0.81136
Cl2	1.35731	0.786795	0.46517
N1	1.16072	0.68693	0.680985
N2	1.2093	0.936046	0.620246
H1	1.59171	0.997036	0.219592
H2	1.54528	0.830616	0.313325
H3	1.45053	1.16894	0.260122
H4	1.26726	1.16961	0.395386
H5	1.62804	0.480825	0.850108
H6	1.40928	0.520648	0.713944
H7	1.76683	0.654193	1.10744
H8	1.55004	0.818688	1.08737
H9	1.75978	0.529858	0.99242
H10	1.32883	0.858398	0.954969
H11	0.975466	1.10128	0.628367
H12	0.826712	1.09433	0.791786
H13	1.19681	0.661673	1.01209
H14	1.04725	0.656279	1.17399
H15	0.77516	0.992637	0.986852
H16	0.835641	0.821504	1.16261
H17	1.29229	0.864413	0.633919
H18	1.07082	0.734869	0.702175
H19	1.03806	0.646617	0.385696
H20	0.807592	0.64315	0.314067
H21	0.712471	0.605263	0.683929
H22	0.643558	0.622344	0.465287
O1	1.24355	0.590376	0.550077
O2	1.09429	1.10985	0.484038

(153)

Crystal data

Monoclinic, P21/c	c = 13.8 Å
a = 11.0 Å	β = 124.1°
b = 22.6 Å	V = 2841.04 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.516385	0.917674	0.897226
C2	0.364438	0.919007	0.833008
C3	0.291456	0.972696	0.791717
C4	0.367553	1.0259	0.812942
C5	0.520913	1.0236	0.878666
C6	0.594557	0.96996	0.920597
C7	0.284488	1.08252	0.760954
C8	0.049427	1.1294	0.693879
C9	−0.028220	1.15376	0.735716
C10	−0.149385	1.19215	0.662212
C11	−0.187039	1.20605	0.547345
C12	−0.102759	1.18115	0.509109
C13	0.011437	1.14395	0.579556
C14	−0.233893	1.21781	0.699819
C15	−0.349565	1.25466	0.627373
C16	−0.387002	1.26793	0.513555
C17	−0.306731	1.24408	0.474847
C18	0.009744	1.1409	0.855926
C19	−0.057362	1.09704	0.879649
C20	−0.024323	1.08842	0.993923
C21	0.074632	1.12411	1.08453
C22	0.146292	1.16999	1.06531
C23	0.113926	1.17853	0.950238
C24	0.249143	1.20753	1.15762
C25	0.31783	1.25176	1.13759
C26	0.286407	1.26022	1.02404
C27	0.187089	1.22458	0.932682
C28	−0.132764	1.0124	0.746176
C29	−0.262477	0.976675	0.655683
C30	−0.285958	0.96173	0.547676
C31	−0.402804	0.925618	0.468925
C32	−0.496209	0.903441	0.497983
C33	−0.473986	0.917551	0.605245
C34	−0.357903	0.954077	0.683048
Cl1	0.627345	1.08694	0.91575
Cl2	−0.174945	0.989423	0.506043
N1	0.161546	1.08838	0.762117
N2	−0.165369	1.05925	0.789333
H1	−0.586593	0.875055	0.436183
H2	−0.419778	0.915229	0.385169
H3	−0.546238	0.900087	0.628445
H4	−0.3384	0.964722	0.767726
H5	−0.131007	1.19167	0.421664
H6	0.076022	1.12537	0.55007
H7	−0.478665	1.29707	0.457125
H8	−0.412398	1.27393	0.658248
H9	−0.333951	1.2541	0.387483
H10	−0.205336	1.20845	0.787681
H11	−0.079069	1.05276	1.00775
H12	0.099727	1.11746	1.17222
H13	0.164099	1.23107	0.845747
H14	0.341709	1.29508	1.00885
H15	0.272838	1.2005	1.24482
H16	0.396751	1.28024	1.20903
H17	−0.27187	1.06914	0.752312
H18	0.139179	1.05748	0.803801
H19	0.17273	0.973555	0.741778
H20	0.302357	0.878474	0.814706
H21	0.713204	0.969759	0.971851
H22	0.574993	0.876047	0.930036
O1	0.322588	1.11968	0.718991
O2	−0.007327	0.997983	0.782007

(154)

Crystal data

Monoclinic, P21/c	c = 16.1 Å
a = 14.4 Å	β = 87.9°
b = 12.0 Å	V = 2781.06 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.982462	0.352618	0.586641
C2	0.981894	0.362545	0.500503
C3	0.904858	0.407669	0.463366
C4	0.827209	0.4415	0.511245
C5	0.829303	0.431186	0.597653
C6	0.906583	0.387956	0.635533
C7	0.739682	0.471893	0.46861
C8	0.667829	0.610588	0.380318
C9	0.682837	0.671907	0.308067
C10	0.605884	0.719302	0.267044
C11	0.514238	0.70264	0.300892
C12	0.502076	0.638775	0.374506
C13	0.576121	0.594144	0.413289
C14	0.61694	0.781787	0.192391
C15	0.541608	0.826131	0.154239
C16	0.451195	0.810339	0.188428
C17	0.438144	0.749543	0.260258
C18	0.777889	0.686995	0.270195
C19	0.825642	0.785731	0.280669
C20	0.913279	0.803875	0.240971
C21	0.952995	0.723024	0.191179
C22	0.907605	0.619766	0.179576
C23	0.818821	0.601178	0.219344
C24	0.948278	0.534253	0.129601
C25	0.903649	0.434361	0.119476
C26	0.815939	0.415849	0.158785
C27	0.774357	0.497216	0.207298
C28	0.780976	0.860409	0.416835
C29	0.718299	0.94152	0.462718
C30	0.713093	1.05669	0.449833
C31	0.650222	1.12225	0.495747
C32	0.590586	1.07268	0.554585
C33	0.594532	0.958166	0.568317
C34	0.658257	0.893888	0.523049
Cl1	0.735371	0.474449	0.6603
Cl2	0.787039	1.1252	0.378155
N1	0.743063	0.568527	0.423714
N2	0.787486	0.87135	0.332762
H1	0.541354	1.12412	0.589915
H2	0.648774	1.21155	0.485116
H3	0.548282	0.919111	0.614373
H4	0.663479	0.80471	0.533418
H5	0.432329	0.625907	0.400483
H6	0.566341	0.544601	0.469125
H7	0.39227	0.845881	0.157718
H8	0.551752	0.873393	0.097005
H9	0.368826	0.736145	0.287089
H10	0.686066	0.79343	0.164873
H11	0.948286	0.882443	0.251652
H12	1.02043	0.736793	0.160676
H13	0.706924	0.48269	0.237377
H14	0.781042	0.336582	0.15051
H15	1.01581	0.549277	0.099579
H16	0.935588	0.369297	0.081192
H17	0.752137	0.933606	0.305928
H18	0.799382	0.618921	0.428291
H19	0.903295	0.415036	0.396083
H20	1.04118	0.335396	0.46227
H21	0.906577	0.381767	0.70281
H22	1.04229	0.317727	0.616371
O1	0.672965	0.409473	0.473206
O2	0.817484	0.783932	0.45411

(155)

Crystal data

Triclinic, P1	α = 91.5°
a = 9.6 Å	β = 66.7°
b = 14.7 Å	γ = 95.6°
c = 11.0 Å	V = 1414.7 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.559414	0.724706	0.603714
C2	0.433812	0.673248	0.694451
C3	0.28783	0.690152	0.7101
C4	0.265125	0.757896	0.634502
C5	0.392998	0.809065	0.54366
C6	0.53919	0.793036	0.528498
C7	0.107819	0.77273	0.646285
C8	−0.135426	0.823758	0.804454
C9	−0.241411	0.810911	0.93434
C10	−0.389685	0.8401	0.971212
C11	−0.426593	0.882692	0.873688
C12	−0.314113	0.89512	0.742896
C13	−0.171786	0.867071	0.708078
C14	−0.503227	0.82712	1.1017
C15	−0.645616	0.855168	1.13368
C16	−0.681794	0.897621	1.03732
C17	−0.574275	0.910971	0.91014
C18	−0.195756	0.76367	1.02965
C19	−0.182545	0.670387	1.01838
C20	−0.127258	0.624169	1.09921
C21	−0.085867	0.671731	1.19069
C22	−0.096806	0.7671	1.20614
C23	−0.151902	0.814023	1.12422
C24	−0.052915	0.817158	1.29949
C25	−0.061840	0.909821	1.31141
C26	−0.115146	0.956404	1.22983
C27	−0.15924	0.909842	1.13865
C28	−0.137738	0.561213	0.834051
C29	−0.214937	0.520259	0.746756
C30	−0.332227	0.449794	0.792289
C31	−0.403224	0.413332	0.710715
C32	−0.357951	0.448761	0.582944
C33	−0.242625	0.519912	0.536912
C34	−0.171396	0.555669	0.618586
Cl1	0.373449	0.89683	0.449958
Cl2	−0.390169	0.404514	0.951924
N1	0.013043	0.79911	0.769792
N2	−0.222682	0.62139	0.923149
H1	−0.413668	0.420445	0.519426
H2	−0.492932	0.357889	0.747674
H3	−0.208065	0.54786	0.437472
H4	−0.082006	0.611703	0.583614
H5	−0.34227	0.92823	0.669189
H6	−0.086874	0.876205	0.607805
H7	−0.79475	0.919551	1.06408
H8	−0.731212	0.844622	1.23404
H9	−0.601075	0.943424	0.835109
H10	−0.475869	0.794603	1.17622
H11	−0.117805	0.551358	1.08652
H12	−0.043638	0.636322	1.25303
H13	−0.200452	0.946017	1.07641
H14	−0.121453	1.02977	1.2394
H15	−0.011501	0.780656	1.36146
H16	−0.027687	0.94752	1.38324
H17	−0.31288	0.640805	0.908305
H18	0.049800	0.795695	0.84402
H19	0.18973	0.648212	0.778499
H20	0.4488	0.61947	0.752897
H21	0.635897	0.834318	0.458058
H22	0.673841	0.712066	0.590912
O1	0.070727	0.762835	0.551938
O2	−0.012634	0.543017	0.824171

(156)

Crystal data

Monoclinic, A2/n	c = 16.4 Å
a = 27.6 Å	β = 75.6°
b = 12.8 Å	V = 5636.75 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.677448	0.980964	0.70481
C2	0.679782	0.962617	0.620434
C3	0.685363	0.861412	0.589395
C4	0.688159	0.777112	0.641857
C5	0.685224	0.797091	0.726408
C6	0.680128	0.898205	0.758146
C7	0.69617	0.669127	0.604351
C8	0.646632	0.509275	0.593173
C9	0.602126	0.4588	0.631203
C10	0.593938	0.354653	0.606486
C11	0.631669	0.303424	0.5442
C12	0.676561	0.357602	0.508641
C13	0.684277	0.457436	0.531959
C14	0.549255	0.299382	0.642564
C15	0.542464	0.199226	0.617888
C16	0.579797	0.148904	0.556057
C17	0.623489	0.200219	0.52011
C18	0.563263	0.510506	0.698471
C19	0.564043	0.49882	0.782442
C20	0.5266	0.54512	0.847336
C21	0.488895	0.601044	0.827408
C22	0.485837	0.613657	0.743262
C23	0.523443	0.567083	0.677781
C24	0.446561	0.670283	0.722465
C25	0.444186	0.680714	0.640398
C26	0.481259	0.634509	0.575558
C27	0.519938	0.579312	0.593587
C28	0.60613	0.396486	0.874887
C29	0.654288	0.337482	0.867031
C30	0.655754	0.229663	0.878034
C31	0.700577	0.178808	0.875632
C32	0.744574	0.236147	0.862932
C33	0.743865	0.343681	0.852116
C34	0.698912	0.393652	0.854071
Cl1	0.688038	0.694808	0.794848
Cl2	0.601397	0.156169	0.892991
N1	0.653025	0.612273	0.617255
N2	0.602466	0.438697	0.799973
H1	0.77947	0.196213	0.861343
H2	0.700655	0.094860	0.88365
H3	0.778141	0.388634	0.842081
H4	0.698073	0.477542	0.845456
H5	0.705558	0.318462	0.461706
H6	0.71885	0.498216	0.505223
H7	0.573863	0.069703	0.537238
H8	0.507986	0.158281	0.646303
H9	0.652615	0.162335	0.47255
H10	0.520322	0.337482	0.690109
H11	0.52819	0.533498	0.911823
H12	0.460245	0.63636	0.877312
H13	0.548246	0.543682	0.543457
H14	0.47912	0.642636	0.510747
H15	0.418182	0.705281	0.772984
H16	0.413855	0.724188	0.625156
H17	0.628582	0.414886	0.748582
H18	0.621943	0.645602	0.653812
H19	0.687884	0.846557	0.523406
H20	0.677572	1.02709	0.578717
H21	0.678285	0.911153	0.824068
H22	0.673386	1.05985	0.729565
O1	0.737343	0.640037	0.565298
O2	0.575659	0.407357	0.941867

(157)

Crystal data

Monoclinic, P21/c	c = 21.2 Å
a = 13.7 Å	β = 119.3°
b = 11.3 Å	V = 2853.28 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.671158	0.267174	0.245408
C2	0.707933	0.266698	0.319399
C3	0.777551	0.356731	0.362496
C4	0.814533	0.447775	0.334283
C5	0.77481	0.447351	0.259415
C6	0.703766	0.357939	0.215439
C7	0.890099	0.537643	0.389155
C8	1.05414	0.666311	0.418343
C9	1.15627	0.662589	0.419104
C10	1.23816	0.751671	0.457523
C11	1.21401	0.843365	0.494334
C12	1.10771	0.844971	0.490144
C13	1.02897	0.759949	0.452743
C14	1.34397	0.752017	0.460719
C15	1.42205	0.837775	0.499198
C16	1.39832	0.927866	0.536015
C17	1.29624	0.930476	0.533317
C18	1.1759	0.568261	0.377167
C19	1.23213	0.46398	0.410044
C20	1.24508	0.372416	0.368773
C21	1.20133	0.38669	0.295661
C22	1.1433	0.49107	0.259533
C23	1.13046	0.583443	0.300899
C24	1.09853	0.505998	0.183999
C25	1.04401	0.608663	0.150205
C26	1.03243	0.701018	0.191078
C27	1.07445	0.688765	0.264284
C28	1.33529	0.363618	0.531354
C29	1.38734	0.403896	0.608998
C30	1.37685	0.342748	0.662736
C31	1.43177	0.381929	0.734167
C32	1.49899	0.482553	0.75276
C33	1.51064	0.544641	0.700088
C34	1.45465	0.505539	0.628764
Cl1	0.807123	0.559135	0.215754
Cl2	1.2924	0.217847	0.641454
N1	0.973678	0.580576	0.377868
N2	1.27393	0.453035	0.484568
H1	1.54192	0.512361	0.808669
H2	1.42116	0.333375	0.774596
H3	1.56285	0.62334	0.714341
H4	1.46313	0.553944	0.587355
H5	1.08872	0.916072	0.517098
H6	0.948461	0.760501	0.450578
H7	1.46071	0.995213	0.566071
H8	1.50254	0.836739	0.500946
H9	1.27686	0.99982	0.56114
H10	1.36207	0.683555	0.431836
H11	1.28824	0.292019	0.396228
H12	1.21084	0.316114	0.264107
H13	1.06532	0.760669	0.295098
H14	0.990224	0.782599	0.16428
H15	1.10863	0.43445	0.153243
H16	1.01019	0.619332	0.092253
H17	1.25895	0.524049	0.507817
H18	0.985144	0.539506	0.33958
H19	0.805913	0.359562	0.420139
H20	0.682109	0.196856	0.34334
H21	0.674157	0.361007	0.157689
H22	0.616279	0.197646	0.210651
O1	0.877634	0.565295	0.440415
O2	1.35152	0.266096	0.51364

(158)

Crystal data

Monoclinic, P21/c	c = 21.1 Å
a = 10.7 Å	β = 59.3°
b = 14.5 Å	V = 2807.68 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.351473	0.85962	0.475089
C2	0.268683	0.915901	0.536107
C3	0.233386	0.885531	0.605858
C4	0.266046	0.795292	0.616246
C5	0.34309	0.738141	0.555039
C6	0.389236	0.770834	0.483816
C7	0.219898	0.769075	0.694031
C8	0.063235	0.677986	0.801588
C9	−0.076030	0.70457	0.853935
C10	−0.130024	0.680834	0.929605
C11	−0.036361	0.63577	0.94973
C12	0.108556	0.615172	0.894173
C13	0.157252	0.635677	0.821837
C14	−0.274161	0.702257	0.985934
C15	−0.322982	0.679811	1.05822
C16	−0.230403	0.635077	1.07793
C17	−0.090188	0.61362	1.02473
C18	−0.166268	0.761545	0.833584
C19	−0.16587	0.856955	0.841454
C20	−0.247041	0.914767	0.821297
C21	−0.327725	0.87693	0.794205
C22	−0.333479	0.780393	0.786243
C23	−0.252469	0.721866	0.806726
C24	−0.417025	0.740473	0.758561
C25	−0.420905	0.646622	0.751017
C26	−0.341051	0.588527	0.771285
C27	−0.259119	0.625069	0.798547
C28	−0.018785	0.980645	0.854409
C29	0.081395	0.991584	0.884482
C30	0.093457	1.07365	0.916073
C31	0.19226	1.0816	0.940249
C32	0.282585	1.00791	0.932061
C33	0.273719	0.926234	0.90002
C34	0.173723	0.918267	0.876741
Cl1	0.38862	0.625771	0.564998
Cl2	−0.018558	1.16765	0.929852
N1	0.123245	0.698259	0.725562
N2	−0.084554	0.895284	0.870125
H1	0.360148	1.01494	0.950578
H2	0.197239	1.14569	0.965429
H3	0.345382	0.868851	0.892316
H4	0.17363	0.856319	0.84776
H5	0.180344	0.582417	0.90983
H6	0.267387	0.619548	0.778586
H7	−0.270416	0.617754	1.13528
H8	−0.433845	0.696445	1.10055
H9	−0.018026	0.579246	1.03939
H10	−0.345882	0.736256	0.970893
H11	−0.24178	0.988627	0.826839
H12	−0.389554	0.921471	0.778661
H13	−0.199168	0.580019	0.814904
H14	−0.344869	0.51427	0.76558
H15	−0.478326	0.785818	0.74321
H16	−0.485359	0.616881	0.729655
H17	−0.057206	0.851442	0.898294
H18	0.071193	0.674874	0.699991
H19	0.174936	0.929829	0.653819
H20	0.238663	0.984934	0.528875
H21	0.453046	0.726553	0.436555
H22	0.384916	0.884288	0.420015
O1	0.268025	0.81147	0.727069
O2	−0.035594	1.0398	0.818411

(159)

Crystal data

Monoclinic, C2/c	c = 29.0 Å
a = 18.5 Å	β = 80.9°
b = 11.0 Å	V = 5830.29 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.458855	0.641499	0.957409
C2	0.514938	0.569043	0.93441
C3	0.582814	0.569406	0.948988
C4	0.596303	0.640226	0.98682
C5	0.539516	0.713668	1.00912
C6	0.471279	0.7144	0.994459
C7	0.673054	0.631201	0.997751
C8	0.742641	0.602375	1.06396
C9	0.73717	0.610305	1.11234
C10	0.800674	0.591152	1.13382
C11	0.869128	0.563923	1.10557
C12	0.871617	0.554646	1.0567
C13	0.810696	0.572451	1.03624
C14	0.798287	0.598636	1.18296
C15	0.860335	0.581178	1.20269
C16	0.928011	0.554992	1.17457
C17	0.932016	0.546385	1.12699
C18	0.665717	0.636563	1.14235
C19	0.646431	0.754722	1.15563
C20	0.578481	0.77976	1.18424
C21	0.531176	0.687242	1.19904
C22	0.548421	0.565063	1.18665
C23	0.616879	0.539228	1.1582
C24	0.499849	0.468608	1.20173
C25	0.517827	0.350787	1.18935
C26	0.585591	0.324876	1.16132
C27	0.63394	0.416515	1.14618
C28	0.674907	0.966214	1.13035
C29	0.73705	1.05534	1.12546
C30	0.746342	1.14636	1.09126
C31	0.801492	1.23271	1.09025
C32	0.847517	1.23046	1.12382
C33	0.83896	1.1414	1.15825
C34	0.784236	1.05477	1.15876
Cl1	0.551877	0.811531	1.05439
Cl2	0.691969	1.15204	1.04777
N1	0.679421	0.619587	1.04394
N2	0.694644	0.850347	1.14105
H1	0.890124	1.29868	1.12287
H2	0.807953	1.3011	1.06299
H3	0.874506	1.13941	1.18467
H4	0.776655	0.985701	1.18585
H5	0.923397	0.532615	1.03499
H6	0.813146	0.566581	0.998797
H7	0.976582	0.541344	1.19066
H8	0.857227	0.587144	1.24035
H9	0.983715	0.525802	1.10492
H10	0.746367	0.617773	1.20492
H11	0.564368	0.873018	1.19336
H12	0.479138	0.707153	1.22082
H13	0.686097	0.395849	1.12477
H14	0.599683	0.231516	1.15172
H15	0.447861	0.489763	1.22337
H16	0.480138	0.277446	1.20109
H17	0.748029	0.828235	1.1318
H18	0.632672	0.628141	1.06711
H19	0.62781	0.515628	0.931039
H20	0.505829	0.512728	0.905139
H21	0.428646	0.773217	1.01214
H22	0.405456	0.642502	0.946311
O1	0.724559	0.627236	0.965723
O2	0.612069	0.997237	1.12903

(160)

Crystal data

Monoclinic, P21/n	c = 11.5 Å
a = 11.9 Å	β = 85.8°
b = 20.5 Å	V = 2798.34 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.121086	0.652991	0.094394
C2	0.203332	0.697158	0.123682
C3	0.190531	0.730185	0.228918
C4	0.097407	0.718436	0.307503
C5	0.015761	0.673481	0.276967
C6	0.027065	0.641285	0.170709
C7	0.091403	0.75231	0.423296
C8	0.138422	0.859111	0.507871
C9	0.22739	0.903477	0.491249
C10	0.251795	0.946554	0.583282
C11	0.185737	0.942767	0.691539
C12	0.097840	0.896028	0.704784
C13	0.074201	0.855109	0.61589
C14	0.341681	0.992387	0.572023
C15	0.363713	1.03273	0.662631
C16	0.297529	1.02941	0.76914
C17	0.210601	0.985232	0.783048
C18	0.298684	0.901753	0.379194
C19	0.37196	0.848921	0.359035
C20	0.437956	0.842906	0.252192
C21	0.429839	0.889564	0.168109
C22	0.357575	0.944294	0.185001
C23	0.290604	0.950581	0.292386
C24	0.349298	0.992529	0.098190
C25	0.277611	1.04477	0.115811
C26	0.210642	1.05073	0.221477
C27	0.216693	1.0049	0.30759
C28	0.415049	0.740091	0.444471
C29	0.407918	0.70732	0.561151
C30	0.490826	0.663767	0.594413
C31	0.479666	0.632364	0.701455
C32	0.384548	0.643245	0.776535
C33	0.300785	0.685737	0.744838
C34	0.312938	0.717498	0.638386
Cl1	−0.104444	0.658101	0.367721
Cl2	0.613622	0.649261	0.506924
N1	0.113842	0.818222	0.415245
N2	0.381194	0.804412	0.44972
H1	0.376192	0.618137	0.859528
H2	0.546077	0.599594	0.725018
H3	0.225295	0.693833	0.801878
H4	0.24416	0.748027	0.612809
H5	0.048130	0.893024	0.787464
H6	0.007163	0.819255	0.626329
H7	0.315873	1.06171	0.839915
H8	0.432783	1.06754	0.652329
H9	0.159455	0.982002	0.864859
H10	0.392906	0.995201	0.490389
H11	0.49319	0.801079	0.23904
H12	0.480607	0.885	0.086279
H13	0.164919	1.00978	0.388578
H14	0.153686	1.09201	0.234698
H15	0.400901	0.987291	0.017001
H16	0.271951	1.08149	0.048661
H17	0.354003	0.821332	0.529069
H18	0.13809	0.83522	0.335153
H19	0.256571	0.763292	0.252134
H20	0.277554	0.705996	0.065208
H21	−0.038068	0.607256	0.148639
H22	0.129799	0.627148	0.012137
O1	0.073497	0.72378	0.515353
O2	0.444967	0.712284	0.354189

(161)

Crystal data

Monoclinic, An	c = 12.0 Å
a = 13.8 Å	β = 66.1°
b = 17.8 Å	V = 2700.62 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.994388	0.365561	0.004724
C2	0.931927	0.377147	0.127734
C3	0.972265	0.417348	0.19848
C4	1.07659	0.443483	0.149534
C5	1.13919	0.430214	0.026356
C6	1.09806	0.392079	−0.046153
C7	1.11808	0.48237	0.232236
C8	1.08842	0.592097	0.367014
C9	1.18026	0.634123	0.332613
C10	1.19711	0.678983	0.422285
C11	1.11743	0.682163	0.543679
C12	1.02345	0.639908	0.573551
C13	1.01	0.595937	0.487746
C14	1.29097	0.721501	0.394072
C15	1.30492	0.764426	0.481431
C16	1.22584	0.767573	0.601214
C17	1.134	0.727274	0.631479
C18	1.2626	0.635101	0.205114
C19	1.35443	0.593432	0.174483
C20	1.43945	0.601724	0.058771
C21	1.43131	0.650679	−0.024776
C22	1.3381	0.693493	0.001775
C23	1.25292	0.686005	0.118312
C24	1.32832	0.744034	−0.084034
C25	1.23815	0.786047	−0.056291
C26	1.15385	0.779332	0.059494
C27	1.16135	0.730722	0.144138
C28	1.44851	0.533866	0.284821
C29	1.43687	0.476993	0.381884
C30	1.52247	0.43566	0.384157
C31	1.50926	0.387045	0.480061
C32	1.41071	0.379505	0.57631
C33	1.32481	0.420282	0.576526
C34	1.33848	0.46828	0.480206
Cl1	1.26803	0.463589	−0.039863
Cl2	1.64756	0.439345	0.26598
N1	1.0662	0.546866	0.28258
N2	1.36171	0.540743	0.258015
H1	1.40154	0.341685	0.650847
H2	1.57694	0.355262	0.478051
H3	1.24757	0.415153	0.651534
H4	1.27175	0.501212	0.481858
H5	0.962565	0.642415	0.665814
H6	0.938773	0.562397	0.510894
H7	1.238	0.80182	0.669261
H8	1.37773	0.796072	0.458064
H9	1.07256	0.72912	0.723501
H10	1.35255	0.719238	0.302471
H11	1.51076	0.569209	0.039086
H12	1.49664	0.656975	−0.113469
H13	1.09645	0.726632	0.23348
H14	1.08297	0.8131	0.081513
H15	1.39399	0.748993	−0.172774
H16	1.23163	0.824618	−0.122944
H17	1.30166	0.5027	0.289385
H18	1.01391	0.566931	0.250698
H19	0.923573	0.427236	0.294356
H20	0.851243	0.356148	0.16802
H21	1.14774	0.383572	−0.141938
H22	0.963167	0.335317	−0.052004
O1	1.18828	0.454915	0.256534
O2	1.52763	0.572606	0.237799

(162)

Crystal data

Monoclinic, P21/n	c = 10.9 Å
a = 13.9 Å	β = 71.8°
b = 19.8 Å	V = 2848.79 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.84951	0.042645	0.702348
C2	0.795214	−0.005084	0.790375
C3	0.77139	−0.066589	0.745963
C4	0.802158	−0.081964	0.613904
C5	0.857166	−0.033203	0.526844
C6	0.880008	0.028803	0.570589
C7	0.781937	−0.15075	0.569084
C8	0.631894	−0.22735	0.604524
C9	0.526403	−0.225911	0.640509
C10	0.47245	−0.28427	0.622552
C11	0.527467	−0.342905	0.564079
C12	0.634657	−0.341422	0.526501
C13	0.686173	−0.285613	0.545631
C14	0.364914	−0.286224	0.660518
C15	0.31501	−0.343142	0.641511
C16	0.369619	−0.401028	0.583593
C17	0.473668	−0.400664	0.545766
C18	0.47144	−0.164278	0.703338
C19	0.454899	−0.149233	0.832248
C20	0.409116	−0.087689	0.886498
C21	0.379729	−0.041837	0.811543
C22	0.394038	−0.054767	0.679026
C23	0.440617	−0.116519	0.623872
C24	0.364216	−0.007689	0.600143
C25	0.380002	−0.020647	0.47148
C26	0.426576	−0.081449	0.416514
C27	0.456112	−0.128244	0.490649
C28	0.539739	−0.180335	0.991959
C29	0.553174	−0.239249	1.0724
C30	0.475875	−0.260638	1.18168
C31	0.490168	−0.314876	1.25517
C32	0.582455	−0.348741	1.21834
C33	0.660142	−0.328383	1.10922
C34	0.645316	−0.273863	1.03707
Cl1	0.895453	−0.046586	0.360937
Cl2	0.35976	−0.218891	1.23007
N1	0.682284	−0.169497	0.624912
N2	0.4828	−0.195501	0.913867
H1	0.593427	−0.391171	1.27554
H2	0.429176	−0.33007	1.34026
H3	0.732139	−0.354869	1.08034
H4	0.705526	−0.257369	0.95203
H5	0.676667	−0.38591	0.481385
H6	0.76817	−0.284254	0.515092
H7	0.329147	−0.445628	0.569072
H8	0.2327	−0.343593	0.671127
H9	0.516574	−0.444929	0.501039
H10	0.322351	−0.24176	0.704425
H11	0.398549	−0.077999	0.987828
H12	0.344611	0.005307	0.853311
H13	0.491993	−0.17486	0.447628
H14	0.439286	−0.091345	0.314571
H15	0.328768	0.039105	0.643474
H16	0.356998	0.015852	0.411728
H17	0.464048	−0.244352	0.908416
H18	0.636128	−0.132969	0.676133
H19	0.728458	−0.1033	0.81579
H20	0.770582	0.005211	0.893403
H21	0.921542	0.065814	0.500721
H22	0.868273	0.091023	0.735642
O1	0.8463	−0.184866	0.493185
O2	0.577748	−0.125292	0.996063

(163)

Crystal data

Triclinic, P1	α = 104.4°
a = 12.9 Å	β = 98.9°
b = 11.9 Å	γ = 107.8°
c = 10.3 Å	V = 1408.22 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.856341	0.364607	0.344151
C2	0.828379	0.298819	0.203286
C3	0.826856	0.36171	0.106563
C4	0.850785	0.489955	0.146437
C5	0.87953	0.554333	0.288898
C6	0.882607	0.492142	0.386954
C7	0.845795	0.543426	0.028590
C8	0.825817	0.727932	−0.024875
C9	0.758533	0.799181	−0.025134
C10	0.783023	0.894706	−0.089868
C11	0.875794	0.91536	−0.152274
C12	0.941803	0.840147	−0.148554
C13	0.91813	0.749042	−0.087171
C14	0.71671	0.969678	−0.095695
C15	0.741626	1.06013	−0.159009
C16	0.833873	1.08072	−0.219822
C17	0.899417	1.00936	−0.216442
C18	0.660585	0.778825	0.038386
C19	0.55822	0.685263	−0.038538
C20	0.460857	0.668956	0.014198
C21	0.466684	0.745678	0.140953
C22	0.568058	0.842697	0.222262
C23	0.665909	0.860116	0.1694
C24	0.574758	0.922782	0.353292
C25	0.674042	1.01663	0.430066
C26	0.771111	1.03402	0.378185
C27	0.767341	0.957951	0.251364
C28	0.474315	0.491745	−0.242119
C29	0.513962	0.422486	−0.355765
C30	0.441184	0.339893	−0.482672
C31	0.480798	0.272219	−0.581007
C32	0.593381	0.284095	−0.553572
C33	0.666897	0.364257	−0.427802
C34	0.627053	0.432435	−0.330798
Cl1	0.917643	0.71501	0.353505
Cl2	0.300225	0.322112	−0.527047
N1	0.805005	0.637932	0.043645
N2	0.553624	0.607149	−0.167563
H1	0.623013	0.230115	−0.630802
H2	0.42248	0.210517	−0.67887
H3	0.75473	0.373641	−0.403289
H4	0.685235	0.490955	−0.231466
H5	1.01284	0.85588	−0.195508
H6	0.968396	0.69118	−0.086455
H7	0.852599	1.15265	−0.269308
H8	0.689595	1.11634	−0.162308
H9	0.970573	1.02379	−0.263272
H10	0.645449	0.954686	−0.049440
H11	0.383245	0.594851	−0.047828
H12	0.391702	0.732547	0.180405
H13	0.842335	0.972087	0.212101
H14	0.849543	1.10839	0.439158
H15	0.499352	0.908318	0.391971
H16	0.678231	1.0775	0.530461
H17	0.623709	0.63352	−0.202149
H18	0.768104	0.654697	0.122748
H19	0.80708	0.313348	−0.003832
H20	0.808349	0.199237	0.169186
H21	0.906218	0.544759	0.496419
H22	0.858425	0.317024	0.4215
O1	0.871202	0.498361	−0.076905
O2	0.383848	0.447508	−0.217596

(164)

Crystal data

Triclinic, P1	α = 77.8°
a = 10.8 Å	β = 75.2°
b = 9.3 Å	γ = 101.5°
c = 15.6 Å	V = 1424.23 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.005802	0.776289	0.030408
C2	0.050397	0.699148	−0.033445
C3	0.181884	0.691832	−0.056116
C4	0.270725	0.760056	−0.015531
C5	0.223755	0.836706	0.048956
C6	0.092524	0.845599	0.071374
C7	0.409334	0.740018	−0.037421
C8	0.591519	0.750338	−0.177503
C9	0.643839	0.812177	−0.272891
C10	0.763301	0.783381	−0.32203
C11	0.827943	0.691536	−0.272923
C12	0.770022	0.62975	−0.176228
C13	0.655032	0.656845	−0.129189
C14	0.820341	0.84231	−0.419312
C15	0.935464	0.812773	−0.464871
C16	0.999648	0.722828	−0.416015
C17	0.94657	0.663584	−0.321968
C18	0.569681	0.899163	−0.323262
C19	0.458979	0.81969	−0.340176
C20	0.380672	0.89731	−0.382907
C21	0.41495	1.05335	−0.408928
C22	0.528202	1.13994	−0.394808
C23	0.60685	1.06198	−0.35137
C24	0.564797	1.30137	−0.422007
C25	0.674295	1.38294	−0.406874
C26	0.751755	1.30592	−0.363504
C27	0.718959	1.1494	−0.336325
C28	0.303114	0.563051	−0.278917
C29	0.297534	0.396513	−0.255331
C30	0.211631	0.292151	−0.281201
C31	0.199767	0.136727	−0.252402
C32	0.27182	0.083805	−0.196119
C33	0.356696	0.185778	−0.169126
C34	0.369211	0.341069	−0.198834
Cl1	0.328236	0.928828	0.100455
Cl2	0.122052	0.352201	−0.35318
N1	0.471611	0.774665	−0.131009
N2	0.428839	0.659337	−0.316903
H1	0.261185	−0.037787	−0.173492
H2	0.134008	0.058207	−0.274354
H3	0.412526	0.144895	−0.12481
H4	0.434175	0.421002	−0.176872
H5	0.818491	0.558898	−0.138715
H6	0.612486	0.611754	−0.055031
H7	1.09068	0.700655	−0.452983
H8	0.977693	0.859312	−0.539282
H9	0.994815	0.593796	−0.283547
H10	0.77206	0.912245	−0.45744
H11	0.29388	0.831445	−0.393549
H12	0.354958	1.11308	−0.44167
H13	0.778586	1.09052	−0.302835
H14	0.837963	1.37115	−0.351441
H15	0.504235	1.35958	−0.455086
H16	0.701431	1.50675	−0.427996
H17	0.506578	0.61313	−0.320346
H18	0.427338	0.829982	−0.172334
H19	0.215492	0.631401	−0.106129
H20	−0.015868	0.645158	−0.066306
H21	0.059473	0.907342	0.120689
H22	−0.096573	0.783396	0.048586
O1	0.457785	0.694449	0.021960
O2	0.202609	0.607164	−0.261736

(165)

Crystal data

Monoclinic, P21/c	c = 20.7 Å
a = 16.0 Å	β = 125.4°
b = 10.5 Å	V = 2838.11 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.873051	0.961958	0.044459
C2	0.946767	1.0544	0.090213
C3	0.966767	1.14751	0.053543
C4	0.91328	1.1527	−0.028916
C5	0.839839	1.05836	−0.073620
C6	0.820197	0.963269	−0.037332
C7	0.943007	1.26138	−0.059048
C8	0.872253	1.42916	−0.16141
C9	0.786646	1.50611	−0.208681
C10	0.794289	1.61407	−0.247
C11	0.888577	1.63981	−0.237573
C12	0.972536	1.5564	−0.190522
C13	0.965328	1.45371	−0.153636
C14	0.71029	1.69765	−0.294633
C15	0.719555	1.80073	−0.330707
C16	0.81291	1.82578	−0.321355
C17	0.895621	1.74666	−0.275603
C18	0.686015	1.47725	−0.222381
C19	0.610482	1.41384	−0.291525
C20	0.513227	1.38603	−0.307271
C21	0.492469	1.42219	−0.254457
C22	0.565677	1.48805	−0.183997
C23	0.663512	1.51621	−0.168024
C24	0.544401	1.52698	−0.129473
C25	0.61651	1.59141	−0.061698
C26	0.71329	1.61972	−0.045851
C27	0.736366	1.58305	−0.097489
C28	0.567833	1.34307	−0.422146
C29	0.617968	1.30694	−0.462787
C30	0.707764	1.23532	−0.431039
C31	0.742956	1.20478	−0.476952
C32	0.688921	1.24534	−0.555055
C33	0.598557	1.31481	−0.588073
C34	0.563467	1.34364	−0.542287
Cl1	0.771593	1.05083	−0.176456
Cl2	0.778818	1.17598	−0.334667
N1	0.864151	1.32185	−0.125234
N2	0.633594	1.37991	−0.344892
H1	0.717274	1.22138	−0.590168
H2	0.812336	1.14847	−0.45098
H3	0.555389	1.3456	−0.649335
H4	0.492129	1.39513	−0.566817
H5	1.04404	1.57454	−0.184181
H6	1.03016	1.39128	−0.11713
H7	0.819073	1.90755	−0.350288
H8	0.654348	1.86372	−0.366728
H9	0.968059	1.76483	−0.267807
H10	0.638284	1.67942	−0.30194
H11	0.456278	1.33815	−0.361888
H12	0.41788	1.4005	−0.266764
H13	0.810849	1.60532	−0.085074
H14	0.77002	1.67109	0.007711
H15	0.469489	1.50481	−0.142495
H16	0.599369	1.62086	−0.020288
H17	0.708494	1.38912	−0.32372
H18	0.791544	1.29429	−0.147184
H19	1.02511	1.21935	0.087847
H20	0.988856	1.05352	0.154212
H21	0.76367	0.890829	−0.073730
H22	0.856796	0.887984	0.072247
O1	1.03278	1.29498	−0.021691
O2	0.474203	1.34329	−0.459299

(166)

Crystal data

Monoclinic, P21/c	c = 22.4 Å
a = 11.3 Å	β = 88.3°
b = 11.1 Å	V = 2810.44 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.49788	0.840162	0.037301
C2	0.455581	0.90859	0.085358
C3	0.528095	0.994906	0.11044
C4	0.643271	1.01436	0.088242
C5	0.684197	0.944652	0.039841
C6	0.612185	0.857727	0.014664
C7	0.71627	1.11222	0.115445
C8	0.776369	1.18166	0.215692
C9	0.741097	1.2998	0.225221
C10	0.803472	1.37141	0.267371
C11	0.897328	1.31918	0.299781
C12	0.928546	1.1972	0.288988
C13	0.869985	1.13064	0.247863
C14	0.773688	1.49382	0.27879
C15	0.833663	1.56038	0.319828
C16	0.926334	1.50835	0.351765
C17	0.957306	1.39009	0.341847
C18	0.642063	1.3571	0.193228
C19	0.666479	1.43104	0.144372
C20	0.57429	1.49421	0.116386
C21	0.460213	1.48371	0.137428
C22	0.431148	1.41006	0.187325
C23	0.523448	1.34644	0.215801
C24	0.313635	1.39856	0.209878
C25	0.287471	1.32756	0.2587
C26	0.378662	1.26505	0.287191
C27	0.493556	1.27415	0.266292
C28	0.833885	1.54529	0.102302
C29	0.961891	1.54453	0.080766
C30	1.04983	1.45717	0.089082
C31	1.16452	1.47378	0.066272
C32	1.19457	1.5781	0.035109
C33	1.1098	1.66718	0.027259
C34	0.996195	1.64984	0.050149
Cl1	0.827127	0.960465	0.010945
Cl2	1.02731	1.32448	0.129764
N1	0.716562	1.10408	0.176332
N2	0.783538	1.44069	0.122106
H1	1.28421	1.58965	0.017533
H2	1.22976	1.4041	0.073705
H3	1.13209	1.74989	0.003512
H4	0.928274	1.71791	0.045277
H5	1.00032	1.15743	0.313432
H6	0.894912	1.03759	0.238657
H7	0.973034	1.5621	0.384032
H8	0.809604	1.65411	0.327641
H9	1.02872	1.34892	0.366037
H10	0.702864	1.53489	0.254327
H11	0.596559	1.55164	0.078681
H12	0.390006	1.53222	0.115661
H13	0.56346	1.22651	0.288643
H14	0.357788	1.20963	0.326067
H15	0.244227	1.44754	0.187697
H16	0.196967	1.31965	0.275597
H17	0.828801	1.36178	0.119216
H18	0.68868	1.02488	0.194042
H19	0.4951	1.05058	0.147206
H20	0.3662	0.895712	0.102969
H21	0.646521	0.8043	−0.022491
H22	0.442149	0.772513	0.017202
O1	0.766527	1.19108	0.086662
O2	0.778992	1.64062	0.100835

(167)

Crystal data

Monoclinic, P21/n	c = 14.4 Å
a = 10.6 Å	β = 70.8°
b = 19.7 Å	V = 2825.88 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.901592	0.913342	0.086917
C2	0.79469	0.896229	0.055233
C3	0.704187	0.945883	0.050175
C4	0.717907	1.01312	0.076418
C5	0.825691	1.02925	0.108422
C6	0.91679	0.979721	0.114156
C7	0.61482	1.06339	0.068643
C8	0.598142	1.1732	−0.012265
C9	0.662093	1.21288	−0.094414
C10	0.593952	1.2711	−0.114509
C11	0.463897	1.28834	−0.049236
C12	0.404022	1.24621	0.033291
C13	0.467982	1.19002	0.051569
C14	0.650899	1.31282	−0.198677
C15	0.583861	1.36869	−0.215775
C16	0.456202	1.386	−0.150203
C17	0.397621	1.34626	−0.068871
C18	0.797905	1.19588	−0.163291
C19	0.907876	1.23544	−0.165316
C20	1.03716	1.22089	−0.232093
C21	1.05539	1.1672	−0.295565
C22	0.947078	1.1256	−0.297153
C23	0.816366	1.14053	−0.231019
C24	0.965104	1.07021	−0.363077
C25	0.858587	1.03093	−0.364463
C26	0.72899	1.04592	−0.299808
C27	0.708217	1.09931	−0.234935
C28	0.97905	1.30926	−0.053204
C29	0.930018	1.36791	0.016260
C30	0.940391	1.36921	0.110948
C31	0.899447	1.42605	0.170887
C32	0.849032	1.48241	0.13649
C33	0.837993	1.48198	0.042598
C34	0.877873	1.42487	−0.016620
Cl1	0.848254	1.11137	0.145065
Cl2	0.998898	1.29975	0.158809
N1	0.666206	1.11695	0.007209
N2	0.889508	1.29031	−0.09979
H1	0.818044	1.52661	0.183703
H2	0.907132	1.42559	0.244375
H3	0.798743	1.52588	0.015485
H4	0.870501	1.42415	−0.090315
H5	0.3048	1.259	0.082942
H6	0.421083	1.15732	0.113849
H7	0.404435	1.43031	−0.164593
H8	0.629348	1.39955	−0.280921
H9	0.298781	1.35854	−0.018097
H10	0.748204	1.29957	−0.25056
H11	1.12066	1.252	−0.23051
H12	1.15483	1.15605	−0.346296
H13	0.608011	1.11079	−0.186032
H14	0.644704	1.0151	−0.301612
H15	1.06536	1.05947	−0.412857
H16	0.87355	0.988571	−0.415353
H17	0.794136	1.30652	−0.069022
H18	0.765175	1.11519	−0.031437
H19	0.61946	0.933276	0.026629
H20	0.782144	0.844393	0.034206
H21	0.998644	0.993712	0.140066
H22	0.973147	0.874975	0.091203
O1	0.496202	1.0542	0.112951
O2	1.08792	1.28311	−0.067910

(168)

Crystal data

Triclinic, P1	α = 57.6°
a = 10.1 Å	β = 83.3°
b = 14.9 Å	γ = 113.6°
c = 13.6 Å	V = 1438.34 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.176721	0.512642	0.858413
C2	0.107805	0.562967	0.779734
C3	−0.056825	0.500279	0.828368
C4	−0.155621	0.387921	0.956253
C5	−0.083784	0.338668	1.03396
C6	0.081041	0.400292	0.985097
C7	−0.332488	0.327715	1.00698
C8	−0.548362	0.277719	0.93604
C9	−0.580721	0.272396	0.841978
C10	−0.73901	0.224252	0.852012
C11	−0.863234	0.179878	0.959648
C12	−0.825046	0.184453	1.05409
C13	−0.672878	0.231369	1.04403
C14	−0.778215	0.218793	0.75788
C15	−0.931696	0.172499	0.769842
C16	−1.0542	0.129	0.876235
C17	−1.02012	0.132661	0.969063
C18	−0.449332	0.318193	0.731098
C19	−0.348787	0.446819	0.624945
C20	−0.219985	0.490765	0.521763
C21	−0.192742	0.40608	0.526217
C22	−0.291808	0.273586	0.632363
C23	−0.421885	0.228869	0.736149
C24	−0.264777	0.184976	0.638141
C25	−0.361824	0.057034	0.742303
C26	−0.490213	0.012634	0.845261
C27	−0.519726	0.096246	0.842407
C28	−0.258913	0.646835	0.584074
C29	−0.308651	0.72969	0.582017
C30	−0.229553	0.809992	0.608787
C31	−0.270676	0.892927	0.59712
C32	−0.388739	0.898882	0.556786
C33	−0.467386	0.821154	0.528611
C34	−0.426752	0.738011	0.541211
Cl1	−0.195001	0.196958	1.19184
Cl2	−0.085475	0.806188	0.664866
N1	−0.390993	0.327434	0.920871
N2	−0.378028	0.535081	0.616663
H1	−0.41875	0.964587	0.547492
H2	−0.209273	0.952394	0.620288
H3	−0.558967	0.825695	0.49616
H4	−0.48499	0.67949	0.516101
H5	−0.919697	0.149515	1.13682
H6	−0.644357	0.233984	1.11681
H7	−1.17497	0.092563	0.884425
H8	−0.95923	0.169047	0.696819
H9	−1.1134	0.099217	1.05161
H10	−0.684906	0.25149	0.676011
H11	−0.143679	0.591948	0.440585
H12	−0.093804	0.440141	0.447043
H13	−0.618671	0.06153	0.921889
H14	−0.566393	−0.088612	0.927571
H15	−0.165274	0.22033	0.558385
H16	−0.339951	−0.010143	0.745829
H17	−0.491113	0.498974	0.669724
H18	−0.314028	0.354242	0.841768
H19	−0.10847	0.542101	0.766082
H20	0.180926	0.650623	0.680689
H21	0.133001	0.359151	1.04722
H22	0.305214	0.560333	0.821708
O1	−0.413202	0.28505	1.11288
O2	−0.120521	0.678575	0.55409

(169)

Crystal data

Triclinic, P1	α = 104.8°
a = 10.6 Å	β = 85.8°
b = 13.8 Å	γ = 67.9°
c = 11.2 Å	V = 1434.03 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.498899	0.506795	0.782985
C2	0.573756	0.40884	0.807561
C3	0.672946	0.404837	0.882645
C4	0.698187	0.497835	0.936831
C5	0.623086	0.595105	0.90951
C6	0.524264	0.599459	0.833003
C7	0.810441	0.477847	1.0145
C8	0.875603	0.562634	1.21168
C9	0.840221	0.660424	1.30832
C10	0.9257	0.665086	1.40085
C11	1.04623	0.56938	1.39368
C12	1.07604	0.471333	1.29537
C13	0.993726	0.46692	1.20727
C14	0.894882	0.76277	1.50121
C15	0.979616	0.765311	1.5882
C16	1.09923	0.67064	1.5802
C17	1.13129	0.574723	1.48486
C18	0.712429	0.760216	1.31936
C19	0.717916	0.839784	1.26654
C20	0.596611	0.935588	1.27867
C21	0.472765	0.951268	1.3441
C22	0.461946	0.87366	1.40174
C23	0.583595	0.777444	1.39016
C24	0.334578	0.88922	1.47044
C25	0.326847	0.813054	1.52613
C26	0.447071	0.7179	1.51511
C27	0.572227	0.700433	1.44896
C28	0.861455	0.867962	1.10609
C29	1.00055	0.870049	1.07371
C30	1.08357	0.895681	1.15755
C31	1.20831	0.898615	1.11391
C32	1.25229	0.875294	0.985764
C33	1.17082	0.850571	0.900833
C34	1.0462	0.849185	0.945276
Cl1	0.652767	0.713655	0.963238
Cl2	1.03552	0.929232	1.32036
N1	0.789124	0.559843	1.12323
N2	0.844924	0.825828	1.20124
H1	1.35001	0.877277	0.952744
H2	1.26958	0.919754	1.18131
H3	1.20411	0.833007	0.800629
H4	0.9792	0.832425	0.881592
H5	1.16663	0.397704	1.29035
H6	1.0175	0.391865	1.13195
H7	1.16524	0.673898	1.64962
H8	0.95405	0.840927	1.66415
H9	1.22279	0.501035	1.47782
H10	0.802673	0.835904	1.50875
H11	0.603562	0.994931	1.23402
H12	0.380396	1.02486	1.35295
H13	0.664391	0.627187	1.44114
H14	0.440612	0.657961	1.55953
H15	0.242777	0.96297	1.47837
H16	0.228607	0.825823	1.57871
H17	0.931216	0.786449	1.23238
H18	0.704157	0.630954	1.13892
H19	0.734885	0.329048	0.901165
H20	0.555453	0.33577	0.767747
H21	0.468785	0.675734	0.812688
H22	0.421298	0.511211	0.723868
O1	0.909605	0.388236	0.981372
O2	0.770176	0.903142	1.04784

(170)

Crystal data

Triclinic, P1	α = 106.7°
a = 12.2 Å	β = 79.4°
b = 12.2 Å	γ = 102.8°
c = 10.3 Å	V = 1426.15 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.81039	0.652977	0.664005
C2	0.797341	0.758361	0.648291
C3	0.892011	0.835742	0.612991
C4	1.00101	0.809953	0.590372
C5	1.01207	0.703447	0.60691
C6	0.917781	0.625765	0.64435
C7	1.09794	0.899529	0.552454
C8	1.27795	0.922334	0.397564
C9	1.33312	0.876012	0.268947
C10	1.44237	0.934711	0.224877
C11	1.49456	1.03736	0.315022
C12	1.43496	1.07994	0.44505
C13	1.32912	1.02535	0.486282
C14	1.50124	0.895437	0.092784
C15	1.60678	0.953276	0.053801
C16	1.65905	1.05342	0.144208
C17	1.60345	1.09457	0.271776
C18	1.27531	0.768873	0.177965
C19	1.31331	0.663622	0.142534
C20	1.25737	0.564732	0.052077
C21	1.16666	0.572476	−0.003165
C22	1.1261	0.677629	0.026553
C23	1.18195	0.777549	0.116835
C24	1.03302	0.685784	−0.032109
C25	0.996136	0.789077	−0.004434
C26	1.05215	0.888653	0.082964
C27	1.14242	0.883278	0.14187
C28	1.45512	0.561401	0.1811
C29	1.56876	0.592619	0.232191
C30	1.60536	0.523247	0.29675
C31	1.71364	0.552179	0.335602
C32	1.78742	0.649767	0.309087
C33	1.75302	0.719301	0.244391
C34	1.64459	0.690568	0.206731
Cl1	1.14431	0.664473	0.58715
Cl2	1.51719	0.402359	0.337378
N1	1.17219	0.861816	0.44002
N2	1.40571	0.656715	0.200973
H1	1.87183	0.671079	0.339383
H2	1.73912	0.497698	0.386925
H3	1.81012	0.795434	0.222796
H4	1.61873	0.743895	0.153857
H5	1.47476	1.15829	0.513289
H6	1.28324	1.05942	0.584682
H7	1.74246	1.09818	0.112098
H8	1.64992	0.922184	−0.048085
H9	1.64213	1.17239	0.34181
H10	1.46083	0.819625	0.021802
H11	1.28712	0.483743	0.030109
H12	1.12432	0.496051	−0.071760
H13	1.18494	0.961002	0.207946
H14	1.02387	0.970769	0.103701
H15	0.991596	0.608331	−0.100167
H16	0.924761	0.794625	−0.050007
H17	1.44376	0.732546	0.258283
H18	1.15133	0.779578	0.383358
H19	0.883797	0.919178	0.602492
H20	0.71373	0.780434	0.66412
H21	0.929608	0.544747	0.657992
H22	0.737106	0.59177	0.692317
O1	1.10428	1.00023	0.619568
O2	1.41374	0.462106	0.127909

(171)

Crystal data

Triclinic, P1	α = 90.2°
a = 13.8 Å	β = 76.5°
b = 10.9 Å	γ = 99.0°
c = 9.8 Å	V = 1419.41 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.640349	0.938403	0.580704
C2	0.710026	0.942406	0.452597
C3	0.679663	0.887693	0.338546
C4	0.579993	0.8292	0.348753
C5	0.511065	0.825906	0.479097
C6	0.541136	0.879838	0.594045
C7	0.548861	0.776591	0.221346
C8	0.622977	0.679946	0.000115
C9	0.714045	0.653088	−0.081015
C10	0.72106	0.620108	−0.222974
C11	0.634683	0.616552	−0.280549
C12	0.543958	0.645309	−0.194082
C13	0.537046	0.675949	−0.057577
C14	0.81177	0.590901	−0.309879
C15	0.81632	0.560032	−0.446342
C16	0.730776	0.556594	−0.503137
C17	0.641898	0.5843	−0.421541
C18	0.803757	0.657899	−0.019334
C19	0.878226	0.762254	−0.036226
C20	0.963549	0.764647	0.022151
C21	0.973273	0.663302	0.096099
C22	0.89989	0.554552	0.116383
C23	0.814018	0.551658	0.057705
C24	0.909713	0.449254	0.192388
C25	0.837839	0.344493	0.210184
C26	0.753028	0.341084	0.151898
C27	0.741246	0.441798	0.077685
C28	0.939986	0.95795	−0.178135
C29	0.904784	1.05826	−0.250203
C30	0.814735	1.10763	−0.20721
C31	0.793144	1.20074	−0.286525
C32	0.860901	1.24544	−0.410573
C33	0.95117	1.19846	−0.454779
C34	0.972408	1.10665	−0.374547
Cl1	0.387103	0.750496	0.505347
Cl2	0.726129	1.06207	−0.050394
N1	0.617625	0.711738	0.139588
N2	0.865711	0.865813	−0.110124
H1	0.843068	1.3176	−0.471864
H2	0.723267	1.23781	−0.249578
H3	1.00483	1.23347	−0.551137
H4	1.04279	1.06948	−0.40511
H5	0.478038	0.642428	−0.237769
H6	0.467636	0.698107	0.007787
H7	0.735533	0.531938	−0.611178
H8	0.886432	0.537834	−0.511217
H9	0.575432	0.581886	−0.463942
H10	0.877775	0.592939	−0.26681
H11	1.02079	0.846655	0.004955
H12	1.03876	0.665732	0.140615
H13	0.676011	0.438087	0.032657
H14	0.696514	0.257873	0.165701
H15	0.975554	0.453017	0.236422
H16	0.84606	0.264197	0.268692
H17	0.795058	0.864637	−0.124136
H18	0.678135	0.699236	0.176602
H19	0.733775	0.8928	0.237849
H20	0.787579	0.988183	0.44099
H21	0.48624	0.87485	0.693694
H22	0.662832	0.980557	0.670981
O1	0.471083	0.796381	0.192861
O2	1.03037	0.958842	−0.18889

(172)

Crystal data

Monoclinic, P21/c	c = 13.4 Å
a = 11.9 Å	β = 68.7°
b = 18.9 Å	V = 2799.66 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.234896	0.097779	0.923292
C2	0.323908	0.103634	0.821563
C3	0.425018	0.144898	0.807014
C4	0.440814	0.182786	0.890935
C5	0.350112	0.175171	0.992903
C6	0.248595	0.133228	1.00903
C7	0.55672	0.224319	0.86083
C8	0.655018	0.3251	0.911074
C9	0.718624	0.363534	0.82021
C10	0.8239	0.401924	0.817706
C11	0.85748	0.40192	0.909999
C12	0.786204	0.363797	1.00246
C13	0.688007	0.325881	1.00272
C14	0.89607	0.441	0.726403
C15	0.996117	0.477465	0.726496
C16	1.02894	0.477392	0.817819
C17	0.960763	0.440374	0.907668
C18	0.674227	0.371863	0.729913
C19	0.736042	0.339549	0.632446
C20	0.705326	0.352838	0.541437
C21	0.610606	0.396737	0.550119
C22	0.542032	0.429227	0.649081
C23	0.574398	0.417253	0.740657
C24	0.443179	0.47415	0.658843
C25	0.379096	0.506674	0.754405
C26	0.412205	0.49585	0.844455
C27	0.507433	0.452429	0.837741
C28	0.939853	0.289902	0.551137
C29	1.01976	0.232141	0.565397
C30	1.10995	0.199787	0.478415
C31	1.18323	0.146973	0.494605
C32	1.16832	0.125496	0.597931
C33	1.07935	0.156573	0.685477
C34	1.00622	0.208851	0.668617
Cl1	0.357988	0.214304	1.10899
Cl2	1.13287	0.22092	0.346096
N1	0.552304	0.284505	0.91705
N2	0.826417	0.290155	0.628249
H1	1.22629	0.084452	0.609557
H2	1.25142	0.122898	0.425292
H3	1.06688	0.140435	0.766684
H4	0.938835	0.233956	0.737558
H5	0.81145	0.364384	1.07284
H6	0.634823	0.294943	1.07228
H7	1.1082	0.506542	0.816707
H8	1.05067	0.506409	0.655247
H9	0.985077	0.439837	0.978581
H10	0.872776	0.441078	0.655142
H11	0.758111	0.327905	0.465973
H12	0.586199	0.406964	0.480609
H13	0.533183	0.445109	0.907068
H14	0.362232	0.52235	0.919596
H15	0.419225	0.482609	0.588641
H16	0.303536	0.541048	0.760777
H17	0.797802	0.251526	0.684575
H18	0.475122	0.294799	0.979507
H19	0.496647	0.149233	0.728731
H20	0.31513	0.075807	0.753834
H21	0.181299	0.128435	1.08934
H22	0.155203	0.06544	0.936609
O1	0.647691	0.203566	0.788101
O2	0.973788	0.333653	0.479429

(173)

Crystal data

Monoclinic, P21/n	c = 10.7 Å
a = 14.1 Å	β = 74.9°
b = 19.8 Å	V = 2890.62 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.412472	0.818003	0.593428
C2	0.386386	0.783028	0.495052
C3	0.315882	0.809977	0.439852
C4	0.269358	0.871491	0.482067
C5	0.296889	0.906012	0.581085
C6	0.368083	0.879467	0.636042
C7	0.190593	0.896999	0.422719
C8	0.149579	0.89333	0.210042
C9	0.177561	0.862113	0.089719
C10	0.116102	0.867939	0.003544
C11	0.026381	0.905155	0.042477
C12	0.001505	0.93603	0.16559
C13	0.060901	0.930984	0.247832
C14	0.141048	0.837604	−0.120418
C15	0.080073	0.843742	−0.200904
C16	−0.008731	0.88045	−0.162135
C17	−0.034753	0.910493	−0.042870
C18	0.272635	0.824563	0.050816
C19	0.360202	0.858669	−0.004529
C20	0.451029	0.823271	−0.040361
C21	0.45272	0.754963	−0.021654
C22	0.365997	0.717927	0.033532
C23	0.27461	0.753321	0.070392
C24	0.367526	0.647294	0.053326
C25	0.282413	0.61257	0.107776
C26	0.191963	0.647473	0.144812
C27	0.187968	0.715996	0.126766
C28	0.426994	0.971261	−0.089383
C29	0.39033	1.04164	−0.10102
C30	0.42062	1.07816	−0.216553
C31	0.386754	1.14369	−0.224641
C32	0.322983	1.1737	−0.118151
C33	0.291854	1.13816	−0.003006
C34	0.325143	1.07267	0.004410
Cl1	0.247468	0.984073	0.636133
Cl2	0.496972	1.0439	−0.35544
N1	0.211947	0.886791	0.291717
N2	0.354612	0.928453	−0.021976
H1	0.297606	1.22493	−0.125793
H2	0.41063	1.17066	−0.315336
H3	0.242234	1.16124	0.080718
H4	0.302398	1.04531	0.095079
H5	−0.066552	0.964692	0.194857
H6	0.041350	0.954061	0.342341
H7	−0.056146	0.884846	−0.226875
H8	0.100359	0.820114	−0.295407
H9	−0.102876	0.938974	−0.011966
H10	0.209154	0.809212	−0.150723
H11	0.517377	0.851314	−0.083325
H12	0.522468	0.728183	−0.049717
H13	0.118077	0.742435	0.155105
H14	0.124785	0.619833	0.187901
H15	0.437683	0.62105	0.024363
H16	0.284354	0.558388	0.122462
H17	0.285262	0.947032	0.002446
H18	0.278723	0.866903	0.249416
H19	0.29389	0.781669	0.365268
H20	0.42045	0.734914	0.461441
H21	0.388459	0.907591	0.711792
H22	0.467599	0.797693	0.63743
O1	0.114003	0.921322	0.487017
O2	0.511761	0.954525	−0.137875

(174)

Crystal data

Monoclinic, P21/c	c = 17.9 Å
a = 15.4 Å	β = 107.6°
b = 10.7 Å	V = 2825.04 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.555432	0.733924	0.785077
C2	0.5274	0.84645	0.808563
C3	0.583651	0.950179	0.818718
C4	0.668233	0.942968	0.80551
C5	0.695233	0.829252	0.781574
C6	0.639535	0.724933	0.771895
C7	0.721991	1.06117	0.810337
C8	0.777231	1.23819	0.902778
C9	0.811802	1.2663	0.982387
C10	0.850841	1.3856	1.00632
C11	0.855434	1.47451	0.948276
C12	0.819392	1.44177	0.868121
C13	0.780921	1.3276	0.84537
C14	0.885655	1.41974	1.08659
C15	0.923364	1.53522	1.10791
C16	0.92821	1.62273	1.05039
C17	0.894839	1.5926	0.972267
C18	0.800758	1.17397	1.04112
C19	0.717452	1.15831	1.0542
C20	0.704136	1.06388	1.10499
C21	0.774091	0.986417	1.1424
C22	0.860944	0.999046	1.13172
C23	0.874489	1.09354	1.08027
C24	0.934083	0.919691	1.1701
C25	1.01734	0.93243	1.15806
C26	1.0307	1.02529	1.10681
C27	0.961099	1.10393	1.06882
C28	0.560549	1.19986	0.978367
C29	0.485395	1.29443	0.952514
C30	0.488831	1.40852	0.915778
C31	0.412912	1.48578	0.892662
C32	0.332729	1.44991	0.906571
C33	0.32776	1.33619	0.942517
C34	0.403306	1.25907	0.964367
Cl1	0.800358	0.813423	0.765943
Cl2	0.586636	1.458	0.89517
N1	0.736748	1.12183	0.880898
N2	0.645132	1.24107	1.01935
H1	0.273945	1.51086	0.888672
H2	0.417311	1.5732	0.863627
H3	0.265017	1.30742	0.95293
H4	0.400578	1.16863	0.990629
H5	0.822288	1.50959	0.823795
H6	0.754731	1.30254	0.784037
H7	0.958273	1.71362	1.0681
H8	0.949859	1.55942	1.16965
H9	0.898021	1.65927	0.927405
H10	0.882663	1.35269	1.13122
H11	0.637727	1.05414	1.11313
H12	0.763722	0.914015	1.1813
H13	0.971593	1.17507	1.02931
H14	1.09658	1.03453	1.09724
H15	0.922936	0.848104	1.20919
H16	1.07297	0.870937	1.18772
H17	0.660036	1.33231	1.01684
H18	0.723179	1.07235	0.924201
H19	0.562045	1.03745	0.837917
H20	0.462205	0.853955	0.819508
H21	0.662569	0.637458	0.754215
H22	0.512165	0.652184	0.777115
O1	0.745468	1.10004	0.755542
O2	0.543215	1.08918	0.965577

(175)

Crystal data

Triclinic, P1	α = 68.6°
a = 13.2 Å	β = 86.8°
b = 11.2 Å	γ = 91.8°
c = 10.2 Å	V = 1403.47 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.22603	0.338768	0.501686
C2	0.242114	0.361109	0.357991
C3	0.211736	0.47356	0.25861
C4	0.16321	0.565456	0.298675
C5	0.148233	0.541332	0.444349
C6	0.179482	0.429005	0.544459
C7	0.130121	0.685136	0.187357
C8	0.168168	0.812669	−0.069937
C9	0.213396	0.799672	−0.190842
C10	0.191704	0.887196	−0.327372
C11	0.122899	0.984933	−0.337757
C12	0.078078	0.992645	−0.211478
C13	0.099624	0.90967	−0.080768
C14	0.236091	0.880005	−0.454631
C15	0.213999	0.965667	−0.584603
C16	0.146315	1.06261	−0.594531
C17	0.101668	1.07146	−0.473407
C18	0.287332	0.699147	−0.176621
C19	0.391349	0.729806	−0.192542
C20	0.461559	0.632696	−0.171847
C21	0.427378	0.507642	−0.132876
C22	0.322733	0.47108	−0.112981
C23	0.252026	0.56835	−0.135762
C24	0.286885	0.34159	−0.070654
C25	0.184913	0.308511	−0.050971
C26	0.114546	0.40453	−0.073973
C27	0.147126	0.530812	−0.11572
C28	0.520647	0.910254	−0.240356
C29	0.524861	1.05287	−0.279724
C30	0.577822	1.11358	−0.204175
C31	0.584019	1.2464	−0.248192
C32	0.538417	1.32024	−0.369178
C33	0.485845	1.2617	−0.445973
C34	0.4792	1.12905	−0.400814
Cl1	0.094524	0.649555	0.509093
Cl2	0.634025	1.02652	−0.050495
N1	0.190981	0.725965	0.062662
N2	0.424035	0.858173	−0.231174
H1	0.544119	1.4238	−0.402878
H2	0.624496	1.29089	−0.18673
H3	0.450253	1.31879	−0.54064
H4	0.438745	1.08277	−0.460935
H5	0.025785	1.06718	−0.219615
H6	0.064948	0.915212	0.015575
H7	0.12944	1.1295	−0.697982
H8	0.248431	0.958274	−0.680725
H9	0.049092	1.14533	−0.479668
H10	0.287331	0.804772	−0.447641
H11	0.541594	0.660137	−0.185604
H12	0.481766	0.434034	−0.116273
H13	0.092274	0.603927	−0.134413
H14	0.033934	0.378152	−0.059009
H15	0.341985	0.268776	−0.054082
H16	0.158181	0.208941	−0.018239
H17	0.367786	0.919522	−0.245561
H18	0.250156	0.672626	0.058599
H19	0.221165	0.486516	0.147191
H20	0.277803	0.291317	0.322713
H21	0.167213	0.413819	0.656044
H22	0.249563	0.251459	0.580938
O1	0.056051	0.739768	0.206439
O2	0.596646	0.849817	−0.21971

(176)

Crystal data

Orthorhombic, P212121	c = 16.1 Å
a = 15.9 Å	V = 2810.26 Å^3
b = 11.0 Å

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.677092	0.069619	0.266857
C2	0.64481	0.160083	0.215479
C3	0.691235	0.2652	0.201555
C4	0.77014	0.280854	0.238473
C5	0.801718	0.189061	0.28964
C6	0.755433	0.08392	0.304217
C7	0.818996	0.393549	0.217369
C8	0.815901	0.615923	0.226863
C9	0.785938	0.686636	0.162349
C10	0.821493	0.805233	0.150283
C11	0.886008	0.847563	0.20487
C12	0.914842	0.770621	0.26949
C13	0.880781	0.657586	0.28002
C14	0.794838	0.88252	0.084772
C15	0.829631	0.99579	0.074477
C16	0.892856	1.03777	0.128986
C17	0.92045	0.964926	0.192708
C18	0.72136	0.642404	0.102444
C19	0.744409	0.570584	0.034915
C20	0.68294	0.536012	−0.024954
C21	0.601259	0.573198	−0.017295
C22	0.57505	0.646824	0.050050
C23	0.636101	0.68197	0.11041
C24	0.490786	0.68637	0.058826
C25	0.466966	0.757992	0.124713
C26	0.527119	0.792948	0.184699
C27	0.609386	0.755874	0.177863
C28	0.863445	0.485534	−0.045631
C29	0.943775	0.41665	−0.030331
C30	0.949473	0.293802	−0.052085
C31	1.0237	0.22934	−0.039684
C32	1.09326	0.287305	−0.005343
C33	1.08844	0.408967	0.017481
C34	1.01383	0.472397	0.005483
Cl1	0.898551	0.205978	0.33839
Cl2	0.863606	0.216097	−0.092815
N1	0.781745	0.498457	0.242498
N2	0.827584	0.529233	0.026156
H1	1.15109	0.236543	0.003953
H2	1.02628	0.134009	−0.056626
H3	1.14239	0.454372	0.044828
H4	1.00951	0.567452	0.023283
H5	0.964548	0.80252	0.310464
H6	0.90253	0.597424	0.329032
H7	0.91976	1.12757	0.120172
H8	0.808382	1.05348	0.023834
H9	0.969436	0.996049	0.234829
H10	0.746448	0.850722	0.042455
H11	0.702617	0.481558	−0.077491
H12	0.5552	0.545892	−0.063676
H13	0.655191	0.783635	0.224263
H14	0.508201	0.849735	0.236732
H15	0.445142	0.658778	0.012106
H16	0.402134	0.787842	0.130809
H17	0.859551	0.51077	0.079593
H18	0.727902	0.49252	0.275591
H19	0.667045	0.336003	0.160924
H20	0.583853	0.148755	0.18604
H21	0.781015	0.014276	0.344726
H22	0.641352	−0.012818	0.278193
O1	0.884375	0.391498	0.1773
O2	0.834106	0.497378	−0.115134

(177)

Crystal data

Orthorhombic, P212121	c = 11.0 Å
a = 16.1 Å	V = 2810.59 Å^3
b = 15.9 Å

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.733385	0.822874	0.569384
C2	0.784825	0.855151	0.659808
C3	0.798728	0.808814	0.765171
C4	0.761691	0.730021	0.781138
C5	0.710457	0.698453	0.689387
C6	0.695921	0.744632	0.583982
C7	0.782732	0.6812	0.894067
C8	0.772933	0.684194	1.11666
C9	0.837582	0.713967	1.18715
C10	0.849766	0.678319	1.30585
C11	0.795215	0.613884	1.34838
C12	0.730485	0.585226	1.27157
C13	0.719803	0.61939	1.15845
C14	0.915339	0.70482	1.38304
C15	0.925755	0.669942	1.4964
C16	0.871306	0.606779	1.53857
C17	0.807512	0.579348	1.46583
C18	0.897402	0.778483	1.1427
C19	0.964887	0.755393	1.07094
C20	1.02459	0.816907	1.03618
C21	1.01685	0.898646	1.07313
C22	0.949553	0.924901	1.14669
C23	0.889356	0.863822	1.182
C24	0.940665	1.00923	1.186
C25	0.874821	1.03309	1.25756
C26	0.815	0.972906	1.29271
C27	0.821952	0.890577	1.25587
C28	1.04546	0.636493	0.985779
C29	1.03027	0.555942	0.917268
C30	1.05219	0.549801	0.794343
C31	1.03978	0.475382	0.730233
C32	1.00525	0.40607	0.788598
C33	0.982243	0.411331	0.910318
C34	0.994248	0.486123	0.973384
Cl1	0.661594	0.60174	0.706727
Cl2	1.09316	0.635319	0.716042
N1	0.757202	0.718308	0.999003
N2	0.973736	0.672187	1.02966
H1	0.995948	0.348098	0.738104
H2	1.05686	0.472473	0.634841
H3	0.954745	0.357585	0.956048
H4	0.976301	0.490784	1.06848
H5	0.68956	0.535573	1.30364
H6	0.67072	0.597806	1.09835
H7	0.880215	0.5798	1.62843
H8	0.97644	0.691075	1.55402
H9	0.76543	0.530422	1.49711
H10	0.957599	0.753169	1.35108
H11	1.07707	0.797211	0.981744
H12	1.06311	0.944712	1.04567
H13	0.775682	0.844751	1.28379
H14	0.763005	0.991851	1.34946
H15	0.987266	1.05489	1.15827
H16	0.868637	1.09797	1.28723
H17	0.920441	0.640123	1.01115
H18	0.724304	0.772233	0.992936
H19	0.839406	0.833003	0.835944
H20	0.814346	0.916029	0.648245
H21	0.655367	0.719051	0.514372
H22	0.722076	0.858545	0.486755
O1	0.823084	0.616035	0.892125
O2	1.11477	0.666071	0.99721

(178)

Crystal data

Triclinic, P1	α = 82.5°
a = 10.3 Å	β = 105.1°
b = 13.3 Å	γ = 69.8°
c = 12.2 Å	V = 1469.92 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.633364	0.868505	0.123299
C2	0.582871	0.840138	0.019454
C3	0.532321	0.756213	0.021096
C4	0.533311	0.696588	0.124903
C5	0.581817	0.728278	0.227914
C6	0.631484	0.813327	0.227132
C7	0.474804	0.607945	0.111618
C8	0.521064	0.419156	0.219513
C9	0.632264	0.324074	0.298407
C10	0.60314	0.228401	0.326449
C11	0.459318	0.232443	0.27592
C12	0.348821	0.332316	0.199627
C13	0.377283	0.423836	0.172089
C14	0.713149	0.128337	0.403333
C15	0.682178	0.037130	0.428013
C16	0.539929	0.041212	0.377826
C17	0.43101	0.137079	0.303482
C18	0.780092	0.323741	0.352308
C19	0.887595	0.293529	0.300088
C20	1.02553	0.298199	0.35072
C21	1.05401	0.332922	0.451534
C22	0.948074	0.36474	0.508295
C23	0.809228	0.360484	0.457818
C24	0.976318	0.400115	0.613163
C25	0.872427	0.429235	0.667405
C26	0.735557	0.423815	0.618539
C27	0.704496	0.390529	0.51638
C28	0.964163	0.178883	0.167202
C29	0.908163	0.159272	0.048483
C30	0.944651	0.199294	−0.045674
C31	0.899805	0.176179	−0.153711
C32	0.817907	0.111899	−0.168191
C33	0.780393	0.071446	−0.075463
C34	0.825292	0.095381	0.032079
Cl1	0.577875	0.667564	0.361689
Cl2	1.0451	0.28112	−0.030171
N1	0.553541	0.512268	0.197614
N2	0.861689	0.258969	0.195461
H1	0.783329	0.093759	−0.252546
H2	0.929128	0.208673	−0.225493
H3	0.716383	0.021364	−0.086651
H4	0.796746	0.063975	0.1051
H5	0.238771	0.335875	0.162583
H6	0.293165	0.499426	0.112168
H7	0.517026	−0.031481	0.398349
H8	0.767926	−0.038860	0.486861
H9	0.320987	0.141268	0.264477
H10	0.82267	0.124825	0.442311
H11	1.10761	0.272905	0.308499
H12	1.15973	0.33661	0.489184
H13	0.599067	0.386331	0.479597
H14	0.654074	0.445967	0.662224
H15	1.08248	0.403354	0.650193
H16	0.895352	0.456002	0.747994
H17	0.757162	0.289579	0.1408
H18	0.645986	0.508201	0.25642
H19	0.489945	0.733958	−0.059088
H20	0.58213	0.883589	−0.06249
H21	0.667373	0.835918	0.308461
H22	0.672953	0.934279	0.123783
O1	0.370969	0.621106	0.027026
O2	1.09075	0.127269	0.229786

(179)

Crystal data

Triclinic, P1	α = 117.2°
a = 8.9 Å	β = 66.6°
b = 21.2 Å	γ = 76.6°
c = 10.6 Å	V = 1415.18 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.247625	0.552981	0.991506
C2	0.069933	0.603485	1.04395
C3	−0.089684	0.611804	1.164
C4	−0.078383	0.568931	1.23177
C5	0.103046	0.518224	1.1769
C6	0.263673	0.510598	1.05809
C7	−0.254594	0.57947	1.36128
C8	−0.601826	0.666744	1.51741
C9	−0.747788	0.745513	1.60621
C10	−0.936649	0.760803	1.66933
C11	−0.974924	0.6958	1.64447
C12	−0.822219	0.617038	1.55391
C13	−0.641062	0.602238	1.49163
C14	−1.08983	0.839289	1.75743
C15	−1.27054	0.852522	1.8188
C16	−1.30809	0.788248	1.79516
C17	−1.16262	0.711476	1.7093
C18	−0.703415	0.811961	1.62662
C19	−0.739623	0.870605	1.7848
C20	−0.687749	0.93132	1.80398
C21	−0.596422	0.931245	1.66585
C22	−0.554201	0.872701	1.50254
C23	−0.610392	0.81288	1.48356
C24	−0.459192	0.872069	1.35888
C25	−0.422232	0.815355	1.20218
C26	−0.481298	0.757163	1.1837
C27	−0.572992	0.755918	1.32046
C28	−0.853358	0.910946	2.07817
C29	−0.938434	0.890859	2.1983
C30	−0.887492	0.812563	2.15558
C31	−0.971568	0.803295	2.28292
C32	−1.10794	0.872243	2.45459
C33	−1.15867	0.950669	2.50016
C34	−1.07267	0.959305	2.37299
Cl1	0.141017	0.464556	1.25505
Cl2	−0.71377	0.723007	1.9443
N1	−0.417229	0.652556	1.45191
N2	−0.826422	0.866812	1.92132
H1	−1.17309	0.864382	2.55278
H2	−0.928002	0.741835	2.24601
H3	−1.26371	1.00476	2.6344
H4	−1.10603	1.01963	2.40564
H5	−0.850616	0.56726	1.53405
H6	−0.526336	0.542169	1.42599
H7	−1.45164	0.799636	1.84442
H8	−1.3857	0.913063	1.88584
H9	−1.18935	0.661295	1.68949
H10	−1.06197	0.888946	1.77522
H11	−0.718701	0.975976	1.92822
H12	−0.55517	0.977347	1.68152
H13	−0.619881	0.711593	1.30597
H14	−0.455012	0.713293	1.06054
H15	−0.416502	0.917831	1.37553
H16	−0.349897	0.815684	1.0931
H17	−0.863205	0.822983	1.89509
H18	−0.402145	0.698495	1.45239
H19	−0.226617	0.649859	1.19973
H20	0.054311	0.636987	0.993191
H21	0.400987	0.471323	1.01957
H22	0.374174	0.54616	0.898692
O1	−0.255075	0.528273	1.38441
O2	−0.816517	0.965938	2.12719

(180)

Crystal data

Triclinic, P1	α = 93.8°
a = 9.3 Å	β = 101.3°
b = 10.4 Å	γ = 66.3°
c = 16.4 Å	V = 1418.77 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.171	0.347469	0.381174
C2	0.22735	0.444219	0.422866
C3	0.363896	0.451019	0.405691
C4	0.446713	0.363829	0.346586
C5	0.38772	0.267164	0.305688
C6	0.251737	0.258293	0.323073
C7	0.590644	0.386896	0.33449
C8	0.736085	0.420157	0.234318
C9	0.824788	0.341618	0.175883
C10	0.939758	0.383588	0.152497
C11	0.960509	0.505145	0.189507
C12	0.8677	0.580626	0.249495
C13	0.758055	0.540007	0.271798
C14	1.03647	0.306551	0.094421
C15	1.14655	0.348942	0.073414
C16	1.1657	0.470056	0.109333
C17	1.07462	0.546187	0.166299
C18	0.807272	0.209622	0.144007
C19	0.867396	0.090776	0.19588
C20	0.845479	−0.033663	0.166444
C21	0.766028	−0.038492	0.087389
C22	0.702544	0.079105	0.032527
C23	0.72279	0.204583	0.061722
C24	0.619171	0.075957	−0.049265
C25	0.556661	0.192428	−0.100867
C26	0.575221	0.317367	−0.072112
C27	0.655737	0.323514	0.006926
C28	1.04988	−0.020552	0.327448
C29	1.12169	0.018442	0.410804
C30	1.28161	−0.057337	0.447167
C31	1.3432	−0.024848	0.526591
C32	1.24586	0.082728	0.571153
C33	1.08713	0.1591	0.536105
C34	1.02628	0.126933	0.456568
Cl1	0.483954	0.148643	0.233581
Cl2	1.41212	−0.189533	0.394428
N1	0.615998	0.384819	0.254993
N2	0.94981	0.093927	0.276832
H1	1.29512	0.106678	0.633231
H2	1.46773	−0.084222	0.552798
H3	1.01003	0.243581	0.570118
H4	0.901881	0.187115	0.429996
H5	0.884706	0.672649	0.277794
H6	0.687863	0.597495	0.31784
H7	1.25302	0.502435	0.092063
H8	1.21971	0.288555	0.028850
H9	1.08917	0.639128	0.194765
H10	1.02246	0.213103	0.066809
H11	0.895071	−0.124747	0.207512
H12	0.750897	−0.13473	0.066104
H13	0.669352	0.420224	0.028232
H14	0.525289	0.409647	−0.112882
H15	0.605408	−0.02094	−0.070324
H16	0.492862	0.188935	−0.163509
H17	0.951373	0.188549	0.295469
H18	0.558463	0.341879	0.20996
H19	0.411846	0.52374	0.438458
H20	0.165491	0.513818	0.468708
H21	0.210817	0.18086	0.290944
H22	0.064642	0.340304	0.394094
O1	0.674681	0.413489	0.394898
O2	1.07737	−0.143034	0.309138

(181)

Crystal data

Triclinic, P1	α = 92.5°
a = 10.6 Å	β = 103.4°
b = 10.8 Å	γ = 63.2°
c = 14.6 Å	V = 1441.72 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.226799	0.052467	0.960465
C2	0.155948	−0.024367	0.918108
C3	0.195216	−0.096891	0.840056
C4	0.30341	−0.092399	0.801936
C5	0.373136	−0.014037	0.84539
C6	0.335543	0.057282	0.924395
C7	0.335011	−0.166455	0.714034
C8	0.339569	−0.383281	0.643393
C9	0.355908	−0.514236	0.666725
C10	0.353009	−0.606292	0.594101
C11	0.337155	−0.564438	0.498823
C12	0.322413	−0.43111	0.479054
C13	0.322904	−0.341878	0.548539
C14	0.364869	−0.739138	0.613081
C15	0.362565	−0.825784	0.541675
C16	0.348116	−0.784611	0.447694
C17	0.335463	−0.656405	0.426998
C18	0.370137	−0.552727	0.767038
C19	0.507399	−0.635763	0.825039
C20	0.523936	−0.666121	0.922099
C21	0.404286	−0.611556	0.960037
C22	0.262704	−0.525319	0.904652
C23	0.245151	−0.496148	0.806602
C24	0.138941	−0.467107	0.943915
C25	0.002543	−0.383307	0.889077
C26	−0.015476	−0.355256	0.791901
C27	0.102371	−0.41039	0.751529
C28	0.773564	−0.739155	0.828851
C29	0.86942	−0.774038	0.759909
C30	0.880468	−0.873565	0.693658
C31	0.97031	−0.899841	0.631355
C32	1.04905	−0.82523	0.634263
C33	1.03971	−0.725956	0.699909
C34	0.950974	−0.701494	0.762351
Cl1	0.512521	−0.006703	0.805761
Cl2	0.786976	−0.972239	0.689098
N1	0.337825	−0.294573	0.716107
N2	0.628097	−0.686444	0.784941
H1	1.11842	−0.845551	0.585248
H2	0.978035	−0.978714	0.581391
H3	1.10147	−0.667871	0.702529
H4	0.943595	−0.625526	0.814674
H5	0.310181	−0.399163	0.406524
H6	0.313191	−0.240617	0.533301
H7	0.346622	−0.854326	0.392038
H8	0.371718	−0.926987	0.557663
H9	0.32359	−0.623204	0.354834
H10	0.375279	−0.771367	0.685105
H11	0.632435	−0.729758	0.965
H12	0.417602	−0.634163	1.03459
H13	0.087391	−0.389643	0.676534
H14	−0.123786	−0.290267	0.748438
H15	0.154225	−0.490261	1.01869
H16	−0.091631	−0.339284	0.919933
H17	0.60297	−0.675646	0.713469
H18	0.340896	−0.331839	0.779426
H19	0.138615	−0.155616	0.806371
H20	0.070857	−0.028601	0.945747
H21	0.392506	0.11586	0.957231
H22	0.19788	0.109101	1.02183
O1	0.349419	−0.114128	0.647366
O2	0.823293	−0.750308	0.913988

(182)

Crystal data

Monoclinic, P21/n	c = 11.0 Å
a = 13.1 Å	β = 84.6°
b = 20.1 Å	V = 2881.4 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.3857	0.238658	0.034835
C2	0.321665	0.209262	−0.043757
C3	0.271255	0.248743	−0.1228
C4	0.282107	0.317848	−0.123415
C5	0.346748	0.346561	−0.043484
C6	0.39861	0.307176	0.034645
C7	0.219229	0.358271	−0.203673
C8	0.159915	0.358771	−0.411773
C9	0.188051	0.342312	−0.533186
C10	0.126671	0.365038	−0.625842
C11	0.037233	0.404058	−0.592671
C12	0.011307	0.41875	−0.467704
C13	0.069920	0.396926	−0.37903
C14	0.152021	0.350351	−0.751284
C15	0.092344	0.373518	−0.838594
C16	0.004044	0.412227	−0.805469
C17	−0.022807	0.426967	−0.684779
C18	0.283093	0.303068	−0.567845
C19	0.373408	0.334051	−0.61555
C20	0.463767	0.296231	−0.647525
C21	0.462914	0.228886	−0.631924
C22	0.373132	0.194874	−0.584847
C23	0.282051	0.232523	−0.553159
C24	0.371239	0.125162	−0.568852
C25	0.282965	0.093274	−0.523287
C26	0.192451	0.130243	−0.492381
C27	0.191826	0.197981	−0.506853
C28	0.4465	0.44074	−0.697319
C29	0.427736	0.514127	−0.684976
C30	0.5067	0.557435	−0.658737
C31	0.488788	0.625447	−0.649445
C32	0.392342	0.650979	−0.666757
C33	0.313029	0.608675	−0.692347
C34	0.330982	0.540798	−0.700505
Cl1	0.368033	0.4315	−0.041869
Cl2	0.627766	0.528894	−0.631785
N1	0.21834	0.334517	−0.320799
N2	0.373614	0.403048	−0.630609
H1	0.379489	0.704136	−0.659723
H2	0.55083	0.657934	−0.628062
H3	0.237593	0.628294	−0.706022
H4	0.269653	0.507592	−0.722318
H5	−0.057132	0.448138	−0.442081
H6	0.050294	0.40919	−0.284075
H7	−0.042478	0.430058	−0.875467
H8	0.113167	0.361712	−0.93409
H9	−0.090785	0.456556	−0.65787
H10	0.219379	0.32022	−0.777543
H11	0.532275	0.321734	−0.685398
H12	0.53272	0.200616	−0.656231
H13	0.12154	0.225925	−0.484111
H14	0.122418	0.104841	−0.457459
H15	0.441407	0.097316	−0.59358
H16	0.282367	0.039770	−0.511418
H17	0.314127	0.42745	−0.585189
H18	0.273155	0.301013	−0.349087
H19	0.220892	0.226088	−0.184199
H20	0.31121	0.155827	−0.043993
H21	0.44908	0.330669	0.094662
H22	0.426049	0.208439	0.096691
O1	0.167127	0.404616	−0.162331
O2	0.520234	0.418389	−0.760029

(183)

Crystal data

Monoclinic, P21/c	c = 17.1 Å
a = 15.3 Å	β = 88.4°
b = 11.2 Å	V = 2919.82 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.015836	0.925946	0.401231
C2	−0.014405	0.844668	0.457369
C3	−0.100703	0.850514	0.484205
C4	−0.158898	0.93587	0.455588
C5	−0.127021	1.01689	0.398919
C6	−0.040323	1.01198	0.372232
C7	−0.252164	0.938213	0.485808
C8	−0.334311	0.889818	0.610104
C9	−0.324771	0.828589	0.680437
C10	−0.399908	0.803505	0.728953
C11	−0.483958	0.841619	0.70474
C12	−0.490147	0.904066	0.633048
C13	−0.417961	0.928337	0.586666
C14	−0.394203	0.740589	0.800791
C15	−0.467806	0.717062	0.845949
C16	−0.550833	0.755076	0.821965
C17	−0.558474	0.816064	0.75275
C18	−0.236025	0.790369	0.704295
C19	−0.196917	0.687513	0.673473
C20	−0.111863	0.653007	0.695739
C21	−0.067670	0.721414	0.748039
C22	−0.104277	0.827026	0.780878
C23	−0.18973	0.862187	0.758682
C24	−0.058402	0.898383	0.834517
C25	−0.094997	1.00094	0.865241
C26	−0.179353	1.03621	0.843208
C27	−0.225626	0.96883	0.79138
C28	−0.214746	0.528196	0.572395
C29	−0.286146	0.473315	0.525556
C30	−0.294058	0.348917	0.517255
C31	−0.359082	0.300414	0.471533
C32	−0.416359	0.375296	0.43303
C33	−0.409421	0.498968	0.440494
C34	−0.34494	0.546973	0.486726
Cl1	−0.19159	1.12981	0.361566
Cl2	−0.226839	0.249982	0.565574
N1	−0.258894	0.913839	0.564714
N2	−0.244047	0.619623	0.620147
H1	−0.466482	0.336389	0.397188
H2	−0.364378	0.203819	0.46668
H3	−0.453568	0.558028	0.410281
H4	−0.338521	0.64372	0.49115
H5	−0.554066	0.933724	0.614801
H6	−0.422914	0.975675	0.531741
H7	−0.608398	0.735896	0.858355
H8	−0.462103	0.668757	0.900736
H9	−0.622036	0.845742	0.73359
H10	−0.330556	0.711315	0.819695
H11	−0.083321	0.572943	0.670218
H12	−0.002665	0.694366	0.764982
H13	−0.290496	0.996644	0.774905
H14	−0.208024	1.11754	0.867535
H15	0.006580	0.870274	0.850864
H16	−0.059304	1.0551	0.906347
H17	−0.308555	0.638847	0.619124
H18	−0.202412	0.899637	0.592487
H19	−0.124034	0.784137	0.526328
H20	0.028525	0.776355	0.480014
H21	−0.017523	1.07658	0.328881
H22	0.083176	0.922761	0.379691
O1	−0.314028	0.959754	0.44486
O2	−0.139199	0.494278	0.567501

(184)

Crystal data

Orthorhombic, P212121	c = 21.3 Å
a = 10.5 Å	V = 2892.84 Å^3
b = 13.0 Å

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.023063	0.170987	0.939121
C2	−0.043528	0.133394	0.887474
C3	−0.004364	0.159569	0.827164
C4	0.102817	0.222147	0.817576
C5	0.169247	0.258727	0.870067
C6	0.129313	0.233842	0.9305
C7	0.145464	0.24486	0.751552
C8	0.055448	0.312551	0.650992
C9	−0.057688	0.31819	0.616365
C10	−0.053156	0.34897	0.551883
C11	0.066496	0.375672	0.524115
C12	0.178466	0.368272	0.561056
C13	0.174157	0.337044	0.622348
C14	−0.163935	0.351721	0.513382
C15	−0.156525	0.381569	0.45161
C16	−0.038363	0.409989	0.424733
C17	0.070819	0.406597	0.460408
C18	−0.18054	0.283554	0.645115
C19	−0.19502	0.179916	0.660835
C20	−0.307413	0.143704	0.690597
C21	−0.404648	0.211162	0.70329
C22	−0.39572	0.316886	0.687572
C23	−0.281824	0.354056	0.658284
C24	−0.496109	0.386644	0.701004
C25	−0.484725	0.489353	0.686879
C26	−0.3714	0.526558	0.658939
C27	−0.2724	0.460888	0.645087
C28	−0.061203	0.022993	0.671462
C29	0.049170	−0.032112	0.641416
C30	0.064631	−0.051999	0.577252
C31	0.171132	−0.105167	0.555164
C32	0.264126	−0.138554	0.597049
C33	0.250067	−0.120339	0.661088
C34	0.142894	−0.068502	0.682738
Cl1	0.300432	0.33962	0.861936
Cl2	−0.049832	−0.015545	0.521964
N1	0.049915	0.284125	0.714308
N2	−0.096806	0.112609	0.643073
H1	0.347295	−0.179379	0.579408
H2	0.179825	−0.120284	0.505266
H3	0.322228	−0.146501	0.694035
H4	0.129096	−0.054457	0.732512
H5	0.26996	0.38749	0.539886
H6	0.260413	0.329951	0.650047
H7	−0.034095	0.433737	0.375893
H8	−0.242628	0.383124	0.423113
H9	0.16281	0.427161	0.440225
H10	−0.255405	0.3298	0.533318
H11	−0.314229	0.063034	0.702906
H12	−0.491302	0.183478	0.725841
H13	−0.185484	0.49025	0.6238
H14	−0.362297	0.608054	0.648406
H15	−0.582451	0.357156	0.723009
H16	−0.562268	0.542202	0.69741
H17	−0.039850	0.13875	0.608172
H18	−0.037039	0.291252	0.734585
H19	−0.055719	0.127931	0.787199
H20	−0.125824	0.083555	0.893789
H21	0.181714	0.264257	0.970345
H22	−0.007080	0.151486	0.986439
O1	0.253591	0.226866	0.733427
O2	−0.108818	−0.008864	0.720252

(185)

Crystal data

Orthorhombic, P212121	c = 14.1 Å
a = 17.7 Å	V = 2907.01 Å^3
b = 11.6 Å

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.513845	0.407302	0.932837
C2	0.574794	0.46453	0.892187
C3	0.647669	0.444282	0.925307
C4	0.661078	0.365787	0.998461
C5	0.599004	0.308585	1.03811
C6	0.525845	0.32962	1.00604
C7	0.740938	0.341186	1.02957
C8	0.853118	0.451794	1.08735
C9	0.886115	0.560302	1.08533
C10	0.961104	0.575275	1.12091
C11	1.00111	0.478769	1.1581
C12	0.964691	0.370472	1.1593
C13	0.892816	0.356256	1.12513
C14	0.998123	0.683519	1.11986
C15	1.07059	0.695111	1.15382
C16	1.10993	0.599567	1.19072
C17	1.07566	0.493729	1.19267
C18	0.842729	0.660595	1.04859
C19	0.838492	0.678282	0.951609
C20	0.797363	0.772373	0.913834
C21	0.761651	0.847823	0.972987
C22	0.764914	0.834528	1.07249
C23	0.806255	0.740116	1.11077
C24	0.728336	0.912099	1.13457
C25	0.732039	0.897279	1.23081
C26	0.772637	0.803656	1.26885
C27	0.808845	0.726964	1.21046
C28	0.848883	0.568256	0.805152
C29	0.900733	0.501756	0.740933
C30	0.979609	0.511341	0.732195
C31	1.01938	0.44709	0.665555
C32	0.981147	0.372024	0.606078
C33	0.902794	0.362145	0.61228
C34	0.863768	0.42721	0.678234
Cl1	0.610327	0.212782	1.13126
Cl2	1.03376	0.605178	0.800959
N1	0.779432	0.439876	1.05251
N2	0.87718	0.603744	0.889967
H1	1.01277	0.322062	0.554648
H2	1.08029	0.45721	0.660699
H3	0.872219	0.304402	0.565673
H4	0.802557	0.422838	0.683431
H5	0.994925	0.29707	1.18815
H6	0.865501	0.273089	1.12482
H7	1.16715	0.610076	1.2174
H8	1.09789	0.778707	1.15233
H9	1.10534	0.419399	1.22082
H10	0.96827	0.757591	1.09183
H11	0.794495	0.782914	0.837845
H12	0.730394	0.919975	0.943742
H13	0.839983	0.655078	1.24008
H14	0.775243	0.792153	1.34501
H15	0.697121	0.983769	1.10443
H16	0.703746	0.957301	1.2778
H17	0.927106	0.57126	0.912212
H18	0.751685	0.514631	1.04129
H19	0.694988	0.48857	0.892075
H20	0.566042	0.524965	0.834764
H21	0.478828	0.284968	1.03895
H22	0.456619	0.422748	0.907845
O1	0.767248	0.244676	1.03263
O2	0.783402	0.586629	0.780851

(186)

Crystal data

Monoclinic, C2/c	c = 15.2 Å
a = 26.9 Å	β = 91.6°
b = 14.2 Å	V = 5805.17 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.155032	1.10724	0.471076
C2	0.141016	1.0153	0.490716
C3	0.177291	0.948389	0.509531
C4	0.228186	0.969564	0.508178
C5	0.241327	1.06281	0.488542
C6	0.205111	1.13093	0.470442
C7	0.261611	0.887546	0.532527
C8	0.346818	0.824188	0.51526
C9	0.384277	0.815336	0.454886
C10	0.425534	0.754297	0.474297
C11	0.428296	0.705803	0.556345
C12	0.3896	0.718853	0.616306
C13	0.349902	0.776099	0.596993
C14	0.464024	0.739315	0.413965
C15	0.503101	0.680097	0.434382
C16	0.505995	0.633102	0.515985
C17	0.469181	0.645745	0.575568
C18	0.382725	0.865777	0.369049
C19	0.361809	0.824869	0.294364
C20	0.363939	0.870351	0.211808
C21	0.386647	0.956154	0.20431
C22	0.40859	1.00121	0.278733
C23	0.406879	0.95542	0.362041
C24	0.432394	1.08993	0.272455
C25	0.453864	1.13206	0.345234
C26	0.452453	1.08675	0.427621
C27	0.429545	1.0007	0.435917
C28	0.359209	0.659273	0.252283
C29	0.329299	0.570408	0.260311
C30	0.350956	0.482729	0.279393
C31	0.321916	0.401601	0.282484
C32	0.270899	0.406937	0.265797
C33	0.248665	0.493389	0.246802
C34	0.277829	0.574214	0.244681
Cl1	0.30292	1.10189	0.48815
Cl2	0.41413	0.472348	0.303218
N1	0.307552	0.88728	0.496607
N2	0.339591	0.734597	0.296831
H1	0.248619	0.34315	0.267966
H2	0.339615	0.334752	0.298252
H3	0.208866	0.497953	0.233646
H4	0.26093	0.642014	0.229239
H5	0.391741	0.682321	0.679026
H6	0.320061	0.784642	0.64251
H7	0.537178	0.586692	0.531216
H8	0.531939	0.669078	0.386899
H9	0.470726	0.609495	0.638473
H10	0.461904	0.773805	0.350408
H11	0.347527	0.835142	0.154854
H12	0.388181	0.990716	0.140768
H13	0.428741	0.966008	0.499392
H14	0.469716	1.12014	0.484927
H15	0.433403	1.12405	0.208619
H16	0.472064	1.20008	0.339612
H17	0.316817	0.719899	0.346665
H18	0.314467	0.936878	0.450887
H19	0.167426	0.876758	0.527133
H20	0.101979	0.996016	0.49196
H21	0.216738	1.20249	0.456441
H22	0.127181	1.1609	0.456659
O1	0.246638	0.826069	0.581437
O2	0.395874	0.665133	0.207718

(187)

Crystal data

Triclinic, P1	α = 57.5°
a = 9.6 Å	β = 69.1°
b = 23.8 Å	γ = 110.9°
c = 11.2 Å	V = 1438.94 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.499716	0.639262	0.795855
C2	0.389509	0.660128	0.847208
C3	0.324325	0.641743	1.00625
C4	0.363778	0.60118	1.11942
C5	0.47491	0.580563	1.06518
C6	0.542741	0.599816	0.904365
C7	0.285989	0.58034	1.29361
C8	0.233352	0.651091	1.38639
C9	0.235221	0.720523	1.32352
C10	0.167913	0.726773	1.44817
C11	0.099954	0.661897	1.63563
C12	0.103202	0.593351	1.69163
C13	0.168688	0.587627	1.57148
C14	0.166184	0.795877	1.39214
C15	0.099988	0.8	1.51561
C16	0.032356	0.73562	1.70112
C17	0.032662	0.668099	1.7593
C18	0.310272	0.788249	1.1255
C19	0.523925	0.864917	0.957413
C20	0.597986	0.928817	0.767484
C21	0.459423	0.915332	0.748458
C22	0.241398	0.838572	0.914142
C23	0.165798	0.774056	1.10549
C24	0.097530	0.823971	0.895061
C25	−0.113189	0.748517	1.058
C26	−0.18837	0.684354	1.24737
C27	−0.052832	0.696657	1.27092
C28	0.869126	0.93153	0.84537
C29	0.993338	0.946296	0.897625
C30	0.925731	0.894522	1.08302
C31	1.06656	0.920325	1.09999
C32	1.27811	0.99836	0.932304
C33	1.34965	1.05034	0.74667
C34	1.20851	1.02388	0.731376
Cl1	0.541723	0.534202	1.18784
Cl2	0.665885	0.792889	1.30561
N1	0.303851	0.648746	1.25781
N2	0.660044	0.877963	0.984243
H1	1.38613	1.01781	0.947596
H2	1.00813	0.878161	1.24599
H3	1.51483	1.11115	0.614271
H4	1.25967	1.06237	0.58889
H5	0.052953	0.544361	1.83371
H6	0.17019	0.53496	1.61471
H7	−0.019575	0.73976	1.79712
H8	0.099498	0.853313	1.47019
H9	−0.018717	0.618195	1.90164
H10	0.217488	0.845487	1.24991
H11	0.764336	0.986881	0.639819
H12	0.517405	0.964638	0.602561
H13	−0.111653	0.647177	1.41698
H14	−0.355168	0.624679	1.37582
H15	0.157474	0.873838	0.748375
H16	−0.222298	0.737961	1.04182
H17	0.592156	0.840234	1.124
H18	0.368143	0.703926	1.12225
H19	0.233775	0.65614	1.04835
H20	0.354197	0.690605	0.764122
H21	0.630118	0.583878	0.865174
H22	0.552716	0.653561	0.671341
O1	0.216346	0.510717	1.4474
O2	0.961302	0.971789	0.677947

(188)

Crystal data

Orthorhombic, P212121	c = 22.9 Å
a = 10.5 Å	V = 2784.76 Å^3
b = 11.5 Å

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.082689	0.92364	0.228125
C2	0.164885	0.834389	0.243799
C3	0.155735	0.728104	0.215996
C4	0.063905	0.705835	0.1732
C5	−0.016118	0.797809	0.157398
C6	−0.006829	0.905517	0.184652
C7	0.070298	0.585454	0.147606
C8	−0.045375	0.422172	0.105994
C9	−0.117677	0.399917	0.056766
C10	−0.128754	0.284214	0.035434
C11	−0.062081	0.193213	0.064411
C12	0.013106	0.220402	0.113774
C13	0.021500	0.331495	0.134266
C14	−0.202914	0.256177	−0.014203
C15	−0.2115	0.143842	−0.033759
C16	−0.146149	0.053845	−0.004819
C17	−0.072889	0.078443	0.043143
C18	−0.182611	0.497487	0.026469
C19	−0.304855	0.532045	0.039646
C20	−0.363543	0.625406	0.009947
C21	−0.300478	0.683868	−0.033102
C22	−0.174986	0.651956	−0.048521
C23	−0.115253	0.558429	−0.018421
C24	−0.107536	0.710865	−0.092956
C25	0.014237	0.679089	−0.107239
C26	0.073700	0.586827	−0.077483
C27	0.010704	0.527993	−0.034196
C28	−0.37899	0.492028	0.139814
C29	−0.478657	0.428543	0.174447
C30	−0.514903	0.312374	0.167644
C31	−0.607492	0.263139	0.203322
C32	−0.665848	0.32931	0.246208
C33	−0.630422	0.444481	0.254137
C34	−0.537141	0.49228	0.218873
Cl1	−0.126819	0.787393	0.1012
Cl2	−0.444691	0.221221	0.116238
N1	−0.039398	0.536037	0.128389
N2	−0.380394	0.472624	0.081610
H1	−0.738197	0.290209	0.273635
H2	−0.63239	0.172696	0.197266
H3	−0.674602	0.496607	0.2879
H4	−0.505747	0.581078	0.225078
H5	0.063988	0.150918	0.135667
H6	0.079401	0.352172	0.171829
H7	−0.153737	−0.034603	−0.020664
H8	−0.268752	0.124114	−0.071884
H9	−0.021864	0.009816	0.065665
H10	−0.252726	0.325174	−0.036897
H11	−0.45956	0.649431	0.022397
H12	−0.345845	0.755456	−0.055796
H13	0.057241	0.457591	−0.011229
H14	0.170281	0.562368	−0.088769
H15	−0.154129	0.782066	−0.115462
H16	0.065199	0.724986	−0.141325
H17	−0.446318	0.417266	0.065887
H18	−0.124224	0.577435	0.133018
H19	0.220375	0.657793	0.226398
H20	0.236445	0.847824	0.277199
H21	−0.069858	0.974737	0.170933
H22	0.088659	1.00778	0.249177
O1	0.17322	0.536013	0.145645
O2	−0.306222	0.560045	0.163638

(189)

Crystal data

Triclinic, P1	α = 70.5°
a = 11.5 Å	β = 105.5°
b = 9.4 Å	γ = 61.5°
c = 17.9 Å	V = 1379.62 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.49893	0.909379	0.140229
C2	0.561649	0.811455	0.101064
C3	0.466285	0.81975	0.030201
C4	0.307816	0.924677	−0.002841
C5	0.246869	1.02217	0.037576
C6	0.341893	1.01408	0.108759
C7	0.208916	0.932953	−0.080910
C8	0.190637	0.725094	−0.129191
C9	0.158635	0.797716	−0.219294
C10	0.080071	0.757752	−0.275256
C11	0.039091	0.642212	−0.237301
C12	0.075641	0.570364	−0.14463
C13	0.148463	0.611855	−0.092349
C14	0.043010	0.827652	−0.36812
C15	−0.030915	0.786073	−0.42025
C16	−0.071580	0.672272	−0.382528
C17	−0.037030	0.601865	−0.292809
C18	0.207284	0.909908	−0.259781
C19	0.102298	1.10902	−0.319444
C20	0.145886	1.21208	−0.364715
C21	0.292513	1.11625	−0.349704
C22	0.403798	0.913574	−0.289252
C23	0.360387	0.808482	−0.244153
C24	0.555804	0.812985	−0.273345
C25	0.661669	0.616084	−0.215571
C26	0.618785	0.511491	−0.171526
C27	0.472255	0.604976	−0.185402
C28	−0.178336	1.36872	−0.411546
C29	−0.324461	1.46004	−0.408051
C30	−0.370983	1.36914	−0.359695
C31	−0.512082	1.47594	−0.365222
C32	−0.609233	1.6757	−0.419113
C33	−0.566598	1.76931	−0.468892
C34	−0.426697	1.66167	−0.463582
Cl1	0.053096	1.14967	0.003807
Cl2	−0.261061	1.11951	−0.293427
N1	0.269648	0.756626	−0.069323
N2	−0.046327	1.20634	−0.331899
H1	−0.718604	1.75747	−0.422604
H2	−0.544722	1.40053	−0.327348
H3	−0.642338	1.92541	−0.511979
H4	−0.391889	1.7306	−0.503091
H5	0.043810	0.483237	−0.115748
H6	0.173883	0.559938	−0.021750
H7	−0.130239	0.640866	−0.424634
H8	−0.058668	0.841822	−0.491329
H9	−0.067765	0.514079	−0.262872
H10	0.073398	0.915671	−0.397906
H11	0.060369	1.3667	−0.41185
H12	0.325387	1.19612	−0.3844
H13	0.440061	0.523089	−0.151749
H14	0.702313	0.355535	−0.126486
H15	0.58699	0.895289	−0.308158
H16	0.777885	0.540532	−0.203989
H17	−0.048698	1.15633	−0.273148
H18	0.353747	0.641414	−0.004526
H19	0.513646	0.747006	−0.002140
H20	0.683965	0.730281	0.12492
H21	0.291678	1.08981	0.139194
H22	0.571868	0.904633	0.195558
O1	0.087924	1.08359	−0.148406
O2	−0.182619	1.44791	−0.483086

(190)

Crystal data

Triclinic, P1	α = 86.9°
a = 11.2 Å	β = 93.5°
b = 13.9 Å	γ = 76.0°
c = 9.2 Å	V = 1399.59 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.317556	0.658315	0.271301
C2	0.262034	0.732488	0.357625
C3	0.235244	0.707323	0.497338
C4	0.263125	0.608362	0.553231
C5	0.318006	0.534645	0.463926
C6	0.344902	0.559457	0.323961
C7	0.239125	0.584474	0.707302
C8	0.091432	0.634106	0.89207
C9	0.013544	0.718684	0.937205
C10	−0.025615	0.718449	1.08141
C11	0.016291	0.631371	1.17728
C12	0.095414	0.547031	1.12594
C13	0.132101	0.547485	0.987516
C14	−0.10433	0.802956	1.13381
C15	−0.139623	0.8009	1.27339
C16	−0.098361	0.714564	1.36783
C17	−0.021951	0.631677	1.32039
C18	−0.026743	0.809637	0.836645
C19	0.050642	0.871986	0.814035
C20	0.014658	0.956371	0.713794
C21	−0.097524	0.976984	0.63701
C22	−0.180229	0.916032	0.656235
C23	−0.144621	0.831292	0.75755
C24	−0.296583	0.936763	0.577506
C25	−0.375127	0.876366	0.597136
C26	−0.340007	0.792327	0.696791
C27	−0.227805	0.77024	0.775041
C28	0.272519	0.860893	0.839755
C29	0.385048	0.815819	0.940447
C30	0.43114	0.868353	1.04533
C31	0.537172	0.824761	1.1336
C32	0.597764	0.726794	1.11758
C33	0.552575	0.67295	1.01431
C34	0.44679	0.717298	0.926238
Cl1	0.350236	0.409652	0.520785
Cl2	0.355667	0.990917	1.06702
N1	0.126825	0.633988	0.748706
N2	0.164753	0.852881	0.895401
H1	0.680448	0.692652	1.18658
H2	0.571115	0.867647	1.21374
H3	0.599097	0.596269	1.00215
H4	0.411659	0.674589	0.846617
H5	0.126971	0.480479	1.19857
H6	0.193151	0.482957	0.94939
H7	−0.127109	0.714009	1.47785
H8	−0.199907	0.866344	1.31149
H9	0.010626	0.564793	1.39218
H10	−0.1366	0.869594	1.06174
H11	0.077697	1.00309	0.699034
H12	−0.124781	1.04172	0.560292
H13	−0.201654	0.705634	0.851813
H14	−0.402389	0.744691	0.711865
H15	−0.322488	1.00162	0.500887
H16	−0.464169	0.892954	0.536187
H17	0.172011	0.811012	0.989825
H18	0.070771	0.683418	0.675207
H19	0.196403	0.766189	0.565881
H20	0.241333	0.809884	0.317953
H21	0.386826	0.500799	0.257073
H22	0.339512	0.676912	0.162158
O1	0.317761	0.528946	0.790205
O2	0.279141	0.896614	0.718223

(191)

Crystal data

Monoclinic, C2/c	c = 31.4 Å
a = 18.2 Å	β = 121.3°
b = 11.5 Å	V = 5633.45 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.342025	1.10601	0.169384
C2	0.349368	1.03281	0.206641
C3	0.338301	1.07684	0.244064
C4	0.320103	1.1941	0.245252
C5	0.312735	1.26599	0.207423
C6	0.32321	1.22276	0.169524
C7	0.309445	1.23493	0.287233
C8	0.374158	1.36718	0.359449
C9	0.385499	1.30373	0.399817
C10	0.387405	1.36531	0.440211
C11	0.380648	1.48883	0.43869
C12	0.372877	1.54919	0.397315
C13	0.369478	1.4898	0.358696
C14	0.397771	1.30745	0.482863
C15	0.39976	1.36807	0.521104
C16	0.392097	1.48992	0.519124
C17	0.383018	1.54884	0.478716
C18	0.404021	1.17681	0.406014
C19	0.343994	1.09762	0.403185
C20	0.366224	0.979588	0.416097
C21	0.447454	0.942161	0.430971
C22	0.510724	1.0189	0.434013
C23	0.489177	1.13834	0.42199
C24	0.594891	0.980384	0.449542
C25	0.656361	1.05626	0.453635
C26	0.635766	1.17468	0.442544
C27	0.554605	1.21465	0.427223
C28	0.194573	1.08436	0.386692
C29	0.110869	1.14857	0.356795
C30	0.034141	1.09194	0.323183
C31	−0.042577	1.15341	0.296708
C32	−0.043735	1.27225	0.303753
C33	0.031832	1.33013	0.336901
C34	0.10831	1.26841	0.362825
Cl1	0.287953	1.4129	0.205629
Cl2	0.031501	0.944289	0.31172
N1	0.37048	1.31248	0.31809
N2	0.259988	1.13759	0.38461
H1	−0.103981	1.31934	0.283082
H2	−0.100878	1.10742	0.270583
H3	0.031380	1.4229	0.342591
H4	0.167552	1.3128	0.389068
H5	0.368843	1.64325	0.396434
H6	0.361255	1.53528	0.326206
H7	0.393745	1.53669	0.549613
H8	0.407424	1.32154	0.553224
H9	0.377593	1.64282	0.476764
H10	0.404267	1.21386	0.485083
H11	0.317865	0.921437	0.414125
H12	0.464273	0.851546	0.440678
H13	0.539976	1.30614	0.41929
H14	0.684727	1.23492	0.446332
H15	0.609939	0.889073	0.458398
H16	0.720734	1.02576	0.465629
H17	0.242493	1.19938	0.357997
H18	0.40829	1.34562	0.306335
H19	0.343203	1.02059	0.273156
H20	0.363742	0.941498	0.206579
H21	0.316257	1.28072	0.140461
H22	0.350371	1.07243	0.13987
O1	0.252659	1.19779	0.293214
O2	0.20189	0.99644	0.410074

(192)

Crystal data

Triclinic, P1	α = 110.0°
a = 9.3 Å	β = 70.4°
b = 16.3 Å	γ = 103.0°
c = 10.8 Å	V = 1446.79 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.546952	0.683805	0.906008
C2	0.681079	0.66627	0.800798
C3	0.821731	0.699365	0.827357
C4	0.831379	0.748679	0.958998
C5	0.694968	0.765286	1.06375
C6	0.553781	0.733587	1.03725
C7	0.98594	0.777984	0.984628
C8	1.24938	0.834029	0.874321
C9	1.34968	0.815393	0.743026
C10	1.51051	0.837233	0.725436
C11	1.56525	0.877064	0.843296
C12	1.45831	0.893581	0.9748
C13	1.30401	0.873087	0.99112
C14	1.61845	0.819628	0.594335
C15	1.77261	0.841021	0.580915
C16	1.82667	0.880893	0.697434
C17	1.72491	0.898361	0.825725
C18	1.28468	0.769542	0.625133
C19	1.22738	0.68031	0.599084
C20	1.15769	0.638133	0.49138
C21	1.14334	0.685656	0.414403
C22	1.19631	0.776818	0.438832
C23	1.26727	0.819442	0.546331
C24	1.17968	0.826544	0.360911
C25	1.23029	0.915221	0.387767
C26	1.29978	0.957744	0.494447
C27	1.31796	0.91131	0.571695
C28	1.20398	0.544928	0.669006
C29	1.23875	0.521075	0.777419
C30	1.33934	0.459587	0.743831
C31	1.36783	0.437022	0.84532
C32	1.29558	0.47591	0.98213
C33	1.19648	0.537862	1.01756
C34	1.16936	0.560565	0.915642
Cl1	0.695913	0.828769	1.22881
Cl2	1.43505	0.411147	0.574449
N1	1.0909	0.81551	0.889467
N2	1.24171	0.633463	0.680254
H1	1.31796	0.457826	1.06087
H2	1.44692	0.389466	0.816319
H3	1.14057	0.569039	1.12406
H4	1.09271	0.60958	0.944406
H5	1.5008	0.923578	1.06411
H6	1.22239	0.885313	1.09158
H7	1.94888	0.897482	0.685206
H8	1.85378	0.8271	0.479755
H9	1.76543	0.928759	0.916102
H10	1.57721	0.788972	0.504547
H11	1.11807	0.56826	0.471935
H12	1.08996	0.652745	0.3322
H13	1.37186	0.944651	0.653262
H14	1.33941	1.02796	0.515611
H15	1.12562	0.792973	0.279295
H16	1.21695	0.952803	0.327467
H17	1.2973	0.669353	0.751052
H18	1.05744	0.815566	0.810085
H19	0.926065	0.684423	0.745043
H20	0.676798	0.627077	0.698245
H21	0.450077	0.748354	1.12004
H22	0.436225	0.658764	0.886606
O1	1.01541	0.766512	1.07842
O2	1.14733	0.490704	0.583291

(193)

Crystal data

Triclinic, P1	α = 98.0°
a = 13.8 Å	β = 69.3°
b = 10.9 Å	γ = 87.5°
c = 10.1 Å	V = 1411.12 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.817399	0.169829	0.173051
C2	0.788792	0.220651	0.316819
C3	0.804011	0.148042	0.411035
C4	0.845967	0.023702	0.365661
C5	0.875618	−0.024809	0.220277
C6	0.86158	0.04763	0.124465
C7	0.858146	−0.043419	0.479669
C8	0.843224	−0.251311	0.553268
C9	0.77417	−0.341087	0.584952
C10	0.796148	−0.440389	0.652008
C11	0.888135	−0.445422	0.685306
C12	0.956312	−0.351994	0.649454
C13	0.935509	−0.258102	0.584202
C14	0.728818	−0.534868	0.687516
C15	0.751361	−0.628639	0.752776
C16	0.842288	−0.633272	0.785685
C17	0.909173	−0.543318	0.752391
C18	0.677181	−0.335615	0.55249
C19	0.582903	−0.286738	0.658718
C20	0.489676	−0.284875	0.629778
C21	0.491746	−0.331908	0.496468
C22	0.585452	−0.3837	0.384885
C23	0.679331	−0.386144	0.41362
C24	0.588407	−0.433624	0.246906
C25	0.680156	−0.484575	0.140676
C26	0.773028	−0.488001	0.168899
C27	0.772786	−0.44018	0.301714
C28	0.499059	−0.225465	0.922249
C29	0.523752	−0.167917	1.04868
C30	0.450459	−0.087711	1.16445
C31	0.47451	−0.039311	1.28233
C32	0.571352	−0.071084	1.28754
C33	0.644938	−0.151084	1.17439
C34	0.620825	−0.198343	1.05671
Cl1	0.936026	−0.175383	0.149718
Cl2	0.329108	−0.039046	1.1652
N1	0.824492	−0.159392	0.478675
N2	0.581609	−0.238049	0.794718
H1	0.588896	−0.033078	1.38036
H2	0.416591	0.023650	1.36935
H3	0.720563	−0.177261	1.17774
H4	0.677503	−0.264101	0.9709
H5	1.02691	−0.356414	0.673441
H6	0.987434	−0.186338	0.558012
H7	0.859175	−0.708025	0.837078
H8	0.698663	−0.699978	0.779152
H9	0.979637	−0.545966	0.776853
H10	0.658843	−0.532194	0.66223
H11	0.41755	−0.247421	0.715369
H12	0.42005	−0.329834	0.475111
H13	0.844488	−0.44421	0.322814
H14	0.845365	−0.529121	0.08493
H15	0.516231	−0.430946	0.226748
H16	0.681481	−0.522594	0.035197
H17	0.649404	−0.209604	0.797755
H18	0.787877	−0.185865	0.41055
H19	0.784095	0.185958	0.523164
H20	0.75518	0.316465	0.355109
H21	0.88617	0.007624	0.012293
H22	0.806321	0.225497	0.097751
O1	0.889083	0.007025	0.570181
O2	0.413994	−0.258737	0.933743

(194)

Crystal data

Triclinic, P1	α = 88.0°
a = 10.6 Å	β = 88.0°
b = 11.4 Å	γ = 64.9°
c = 12.8 Å	V = 1408.55 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.343355	0.651821	0.745639
C2	0.225732	0.627384	0.750053
C3	0.234444	0.510382	0.715221
C4	0.359026	0.415883	0.674645
C5	0.476526	0.442447	0.671252
C6	0.468429	0.559461	0.706505
C7	0.363998	0.290605	0.637207
C8	0.234449	0.154503	0.666345
C9	0.10624	0.164958	0.706011
C10	0.058505	0.070262	0.680787
C11	0.141231	−0.032124	0.613073
C12	0.26923	−0.036897	0.573246
C13	0.315942	0.053049	0.598707
C14	−0.069706	0.074456	0.72055
C15	−0.112948	−0.018180	0.694806
C16	−0.030858	−0.119506	0.628014
C17	0.093387	−0.125837	0.588029
C18	0.024650	0.272038	0.778226
C19	0.037789	0.253368	0.885872
C20	−0.035140	0.357547	0.953876
C21	−0.11654	0.477756	0.913592
C22	−0.131472	0.502226	0.804822
C23	−0.060115	0.397593	0.73612
C24	−0.213696	0.626931	0.76272
C25	−0.225398	0.648337	0.656824
C26	−0.155305	0.544969	0.588686
C27	−0.075034	0.422746	0.627087
C28	0.174453	0.094312	1.02273
C29	0.26987	−0.046923	1.03414
C30	0.395603	−0.090997	1.08683
C31	0.479506	−0.222854	1.09861
C32	0.438773	−0.312677	1.05869
C33	0.314559	−0.271028	1.00595
C34	0.231858	−0.139316	0.993696
Cl1	0.638293	0.331063	0.627822
Cl2	0.455458	0.015246	1.13571
N1	0.278478	0.248239	0.694445
N2	0.121862	0.129154	0.924247
H1	0.50481	−0.415272	1.06878
H2	0.57685	−0.253972	1.13889
H3	0.281885	−0.340478	0.974593
H4	0.133881	−0.106529	0.953626
H5	0.332023	−0.11477	0.521598
H6	0.413438	0.049572	0.567779
H7	−0.066501	−0.19192	0.608243
H8	−0.211522	−0.013210	0.725783
H9	0.157278	−0.2032	0.53631
H10	−0.133718	0.152801	0.771271
H11	−0.022629	0.340015	1.037
H12	−0.171185	0.557011	0.966237
H13	−0.021884	0.343696	0.57414
H14	−0.165086	0.562197	0.504982
H15	−0.26752	0.705554	0.816105
H16	−0.288539	0.744349	0.625274
H17	0.163479	0.061834	0.868629
H18	0.223701	0.303435	0.754464
H19	0.140589	0.494502	0.715565
H20	0.127168	0.698982	0.779844
H21	0.561357	0.576643	0.703467
H22	0.338461	0.74272	0.772716
O1	0.433305	0.235262	0.561607
O2	0.146855	0.168333	1.09477

(195)

Crystal data

Triclinic, P1	α = 88.0°
a = 10.6 Å	β = 92.0°
b = 11.4 Å	γ = 115.1°
c = 12.8 Å	V = 1408.63 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.843466	0.84816	0.754279
C2	0.725852	0.872583	0.749871
C3	0.73455	0.989592	0.784709
C4	0.859107	1.0841	0.825303
C5	0.9766	1.05755	0.828695
C6	0.968514	0.940531	0.793426
C7	0.864011	1.20937	0.862729
C8	0.734488	1.34546	0.83369
C9	0.606301	1.33498	0.794018
C10	0.55859	1.42971	0.819228
C11	0.641289	1.53212	0.886938
C12	0.769243	1.53688	0.926779
C13	0.81594	1.44691	0.901336
C14	0.430417	1.42553	0.77946
C15	0.387193	1.51819	0.805188
C16	0.469262	1.61953	0.871974
C17	0.593467	1.62585	0.911968
C18	0.524672	1.22793	0.721793
C19	0.537814	1.24656	0.614153
C20	0.464856	1.14236	0.546174
C21	0.383429	1.02215	0.586481
C22	0.368502	0.99771	0.695252
C23	0.439895	1.10237	0.763931
C24	0.286255	0.873006	0.737375
C25	0.274563	0.851624	0.843269
C26	0.344693	0.955017	0.911384
C27	0.424987	1.07724	0.872963
C28	0.674399	1.40564	0.47722
C29	0.769793	1.5469	0.465769
C30	0.895591	1.59099	0.41316
C31	0.979491	1.72287	0.401401
C32	0.938696	1.81268	0.441294
C33	0.814429	1.771	0.493978
C34	0.731731	1.63927	0.506214
Cl1	1.13833	1.16894	0.872147
Cl2	0.955489	1.48475	0.364325
N1	0.778376	1.25162	0.805585
N2	0.621936	1.37076	0.575742
H1	1.00473	1.91529	0.431216
H2	1.07688	1.75402	0.361163
H3	0.781723	1.84044	0.525323
H4	0.633729	1.60645	0.546264
H5	0.832014	1.61476	0.97843
H6	0.9134	1.45038	0.932277
H7	0.433635	1.69196	0.891732
H8	0.288648	1.51322	0.774206
H9	0.657342	1.70323	0.963684
H10	0.366414	1.34717	0.728746
H11	0.477375	1.15987	0.463051
H12	0.328762	0.942875	0.533856
H13	0.47816	1.15631	0.925894
H14	0.334921	0.937807	0.995086
H15	0.232404	0.794364	0.684006
H16	0.211405	0.755613	0.874836
H17	0.663537	1.43812	0.631334
H18	0.723529	1.19649	0.745561
H19	0.640701	1.00546	0.784371
H20	0.62731	0.800973	0.720072
H21	1.06143	0.923356	0.796462
H22	0.838584	0.757258	0.727192
O1	0.933386	1.26482	0.93826
O2	0.646721	1.33163	0.405164

(196)

Crystal data

Monoclinic, P21/c	c = 20.0 Å
a = 12.3 Å	β = 121.4°
b = 13.7 Å	V = 2881.57 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.043973	0.029626	0.802061
C2	0.165316	0.062183	0.824494
C3	0.265839	0.043892	0.899838
C4	0.248863	−0.007503	0.954205
C5	0.125813	−0.038751	0.930661
C6	0.023978	−0.020104	0.855259
C7	0.366563	−0.022259	1.03356
C8	0.473985	−0.149792	1.13666
C9	0.486647	−0.250199	1.14897
C10	0.576809	−0.286811	1.22525
C11	0.6532	−0.220327	1.28726
C12	0.637245	−0.118975	1.27129
C13	0.55054	−0.083865	1.19848
C14	0.593393	−0.388335	1.24182
C15	0.680276	−0.421665	1.31573
C16	0.755511	−0.355653	1.37693
C17	0.7421	−0.257033	1.36264
C18	0.404982	−0.319617	1.08463
C19	0.297529	−0.362155	1.07857
C20	0.220965	−0.427708	1.01641
C21	0.252118	−0.449362	0.961683
C22	0.360115	−0.408381	0.965057
C23	0.437557	−0.342757	1.02743
C24	0.393044	−0.430875	0.908744
C25	0.498732	−0.390513	0.913473
C26	0.57601	−0.325891	0.9753
C27	0.546456	−0.302589	1.0308
C28	0.166898	−0.370765	1.14067
C29	0.165457	−0.330306	1.21007
C30	0.053151	−0.298462	1.20467
C31	0.053274	−0.268604	1.27124
C32	0.165012	−0.271666	1.34425
C33	0.277209	−0.303882	1.35092
C34	0.276742	−0.332853	1.28418
Cl1	0.091643	−0.098672	0.994557
Cl2	−0.088537	−0.289574	1.11518
N1	0.382223	−0.115005	1.06256
N2	0.268217	−0.339383	1.13564
H1	0.163784	−0.248695	1.39583
H2	−0.034643	−0.242915	1.26519
H3	0.364635	−0.306997	1.40776
H4	0.363826	−0.359854	1.28945
H5	0.695297	−0.068134	1.31839
H6	0.539649	−0.006397	1.18636
H7	0.823946	−0.383066	1.43498
H8	0.691626	−0.499669	1.32705
H9	0.79968	−0.205341	1.40915
H10	0.536835	−0.439654	1.1949
H11	0.138371	−0.459255	1.01365
H12	0.192589	−0.499388	0.914272
H13	0.60696	−0.253213	1.07833
H14	0.659942	−0.29438	0.97915
H15	0.332755	−0.480993	0.861602
H16	0.523264	−0.408237	0.870018
H17	0.325098	−0.288456	1.17501
H18	0.320206	−0.165985	1.02606
H19	0.360925	0.069826	0.919063
H20	0.18147	0.10171	0.783416
H21	−0.070321	−0.044474	0.839151
H22	−0.035821	0.043490	0.74331
O1	0.442271	0.044276	1.06557
O2	0.087088	−0.429087	1.09633

(197)

Crystal data

Monoclinic, P21/n	c = 17.6 Å
a = 16.0 Å	β = 63.1°
b = 11.3 Å	V = 2822.54 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.901054	0.621913	0.324543
C2	0.836896	0.714938	0.349692
C3	0.77417	0.728343	0.435184
C4	0.772927	0.650721	0.49793
C5	0.838858	0.558394	0.471105
C6	0.902395	0.544282	0.385295
C7	0.700354	0.680055	0.587316
C8	0.599976	0.596743	0.729923
C9	0.539515	0.502624	0.769471
C10	0.478293	0.508445	0.859222
C11	0.481662	0.609178	0.906801
C12	0.545	0.702078	0.863429
C13	0.60265	0.696983	0.777553
C14	0.412721	0.417488	0.902964
C15	0.35472	0.425573	0.989148
C16	0.358995	0.524687	1.03619
C17	0.42118	0.614652	0.995549
C18	0.534007	0.400676	0.717979
C19	0.491661	0.412833	0.664316
C20	0.487036	0.315359	0.615285
C21	0.524008	0.208213	0.620768
C22	0.567218	0.190912	0.674643
C23	0.572533	0.288659	0.723803
C24	0.605325	0.080072	0.680574
C25	0.647914	0.065554	0.732517
C26	0.654288	0.162325	0.780492
C27	0.617881	0.270972	0.776215
C28	0.400461	0.553754	0.619806
C29	0.384268	0.685589	0.623803
C30	0.295629	0.737967	0.654477
C31	0.285935	0.860373	0.653811
C32	0.365379	0.93212	0.622073
C33	0.454271	0.881855	0.591565
C34	0.463148	0.759497	0.59278
Cl1	0.849057	0.458055	0.542102
Cl2	0.194725	0.651435	0.696518
N1	0.662814	0.587769	0.642575
N2	0.450475	0.521557	0.66286
H1	0.357275	1.02761	0.621862
H2	0.216142	0.898461	0.678637
H3	0.516612	0.937114	0.567774
H4	0.532408	0.720151	0.569355
H5	0.54746	0.778873	0.89968
H6	0.650075	0.76892	0.744736
H7	0.312829	0.529728	1.1043
H8	0.304939	0.354978	1.02137
H9	0.424803	0.691906	1.03089
H10	0.408748	0.341048	0.867304
H11	0.452266	0.327679	0.575421
H12	0.519861	0.13397	0.583212
H13	0.623341	0.34467	0.813385
H14	0.688475	0.150828	0.8212
H15	0.600306	0.006557	0.642869
H16	0.676938	−0.019822	0.736636
H17	0.459108	0.585531	0.69903
H18	0.67829	0.504548	0.619067
H19	0.724523	0.80126	0.456662
H20	0.835611	0.776574	0.30282
H21	0.952849	0.472396	0.367038
H22	0.950713	0.609873	0.257829
O1	0.675792	0.783107	0.606211
O2	0.37511	0.4871	0.579869

(198)

Crystal data

Triclinic, P1	α = 103.3°
a = 10.9 Å	β = 71.1°
b = 16.1 Å	γ = 79.0°
c = 9.3 Å	V = 1435.12 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.999658	0.51966	0.814856
C2	1.03262	0.459626	0.664131
C3	0.93066	0.436159	0.619841
C4	0.795079	0.472304	0.724804
C5	0.764013	0.532687	0.875633
C6	0.865397	0.555984	0.921357
C7	0.686279	0.452371	0.667449
C8	0.616251	0.318123	0.567257
C9	0.65445	0.225497	0.52583
C10	0.581327	0.176317	0.4549
C11	0.469972	0.222771	0.427694
C12	0.435257	0.316957	0.472146
C13	0.505416	0.364136	0.540272
C14	0.616151	0.081806	0.408596
C15	0.544334	0.036219	0.339713
C16	0.434098	0.082352	0.313336
C17	0.398043	0.173751	0.356657
C18	0.773955	0.17859	0.550555
C19	0.903875	0.164818	0.441567
C20	1.01831	0.122419	0.466697
C21	1.00173	0.094797	0.598909
C22	0.871503	0.107038	0.713255
C23	0.756093	0.149511	0.688832
C24	0.853091	0.078617	0.850457
C25	0.725715	0.091669	0.960055
C26	0.611333	0.134082	0.936622
C27	0.625904	0.162355	0.804543
C28	1.02566	0.21964	0.227899
C29	1.04062	0.231855	0.067354
C30	0.939762	0.272964	0.023136
C31	0.970593	0.284319	−0.127807
C32	1.10377	0.254755	−0.237259
C33	1.20631	0.215107	−0.195065
C34	1.17455	0.205243	−0.043673
Cl1	0.597441	0.578372	1.01219
Cl2	0.770918	0.313464	0.155699
N1	0.689768	0.364198	0.637097
N2	0.922244	0.188009	0.299946
H1	1.12713	0.263576	−0.354928
H2	0.889738	0.316875	−0.157476
H3	1.31081	0.19278	−0.279326
H4	1.25309	0.17696	−0.006408
H5	0.350497	0.352372	0.451465
H6	0.4793	0.43611	0.573778
H7	0.378217	0.045420	0.258881
H8	0.572555	−0.036096	0.305361
H9	0.313449	0.210091	0.336832
H10	0.700481	0.045748	0.428954
H11	1.11828	0.113156	0.380552
H12	1.0899	0.062317	0.617057
H13	0.537542	0.194992	0.787217
H14	0.510797	0.144527	1.02393
H15	0.942	0.046283	0.867453
H16	0.712641	0.069623	1.06495
H17	0.846205	0.189671	0.259884
H18	0.765178	0.324589	0.652679
H19	0.957036	0.389037	0.502097
H20	1.13719	0.430733	0.580727
H21	0.838433	0.60232	1.03975
H22	1.07846	0.538401	0.85074
O1	0.608703	0.509117	0.6467
O2	1.11185	0.231573	0.281677

(199)

Crystal data

Orthorhombic, Pbca	c = 17.7 Å
a = 18.3 Å	V = 5637.31 Å^3
b = 17.4 Å

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.514217	0.703332	0.38616
C2	0.45529	0.700398	0.336562
C3	0.384395	0.698252	0.364981
C4	0.371347	0.699368	0.442752
C5	0.431328	0.702654	0.491653
C6	0.502432	0.70416	0.463676
C7	0.29374	0.701542	0.471002
C8	0.177635	0.630843	0.459885
C9	0.13144	0.615228	0.399733
C10	0.055396	0.602412	0.413737
C11	0.028476	0.607287	0.489213
C12	0.077859	0.624746	0.548449
C13	0.150724	0.636074	0.534621
C14	0.005326	0.586069	0.354799
C15	−0.067580	0.574637	0.370021
C16	−0.094083	0.578986	0.444696
C17	−0.046956	0.595064	0.502927
C18	0.161618	0.614582	0.321594
C19	0.172841	0.684278	0.284682
C20	0.20086	0.685715	0.209993
C21	0.216646	0.618275	0.173678
C22	0.205949	0.546134	0.208775
C23	0.177967	0.544285	0.283968
C24	0.222153	0.476199	0.171593
C25	0.211456	0.40692	0.206919
C26	0.183948	0.40492	0.281337
C27	0.167673	0.471729	0.319004
C28	0.136528	0.821457	0.291604
C29	0.120684	0.882177	0.349533
C30	0.061352	0.932774	0.342763
C31	0.049384	0.989618	0.396587
C32	0.096592	0.996974	0.457698
C33	0.1555	0.947081	0.465638
C34	0.167004	0.890142	0.412021
Cl1	0.419079	0.702201	0.58881
Cl2	−0.001281	0.925547	0.269473
N1	0.253275	0.640317	0.446384
N2	0.157004	0.752367	0.323402
H1	0.086805	1.04171	0.499198
H2	0.002718	1.02757	0.390203
H3	0.192473	0.95192	0.513315
H4	0.213189	0.851465	0.418757
H5	0.056965	0.628715	0.605729
H6	0.188608	0.649562	0.579751
H7	−0.151854	0.569796	0.455875
H8	−0.105222	0.56226	0.324184
H9	−0.066895	0.598834	0.560597
H10	0.025496	0.582872	0.297284
H11	0.207681	0.740546	0.182185
H12	0.237821	0.619788	0.116378
H13	0.14624	0.469723	0.37612
H14	0.175523	0.34997	0.309032
H15	0.243303	0.478473	0.114296
H16	0.224046	0.35363	0.177847
H17	0.146693	0.745913	0.379132
H18	0.276484	0.604975	0.408041
H19	0.33809	0.696828	0.326445
H20	0.464301	0.700016	0.276033
H21	0.547996	0.705896	0.502865
H22	0.569859	0.704911	0.364711
O1	0.269492	0.752953	0.510401
O2	0.132429	0.832781	0.224018

(200)

Crystal data

Triclinic, P1	α = 70.8°
a = 10.9 Å	β = 73.7°
b = 10.9 Å	γ = 97.1°
c = 13.9 Å	V = 1446.56 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.890891	0.825752	0.845428
C2	0.936567	0.747658	0.923385
C3	1.024	0.672305	0.895577
C4	1.06722	0.673391	0.790194
C5	1.02081	0.752823	0.713014
C6	0.932414	0.828147	0.740247
C7	1.15897	0.585501	0.769426
C8	1.3773	0.572871	0.67291
C9	1.49882	0.606059	0.682814
C10	1.59158	0.526014	0.665238
C11	1.55696	0.414563	0.637958
C12	1.43059	0.384719	0.629583
C13	1.34284	0.461192	0.647049
C14	1.71708	0.552079	0.676493
C15	1.8038	0.473272	0.660177
C16	1.76995	0.364502	0.631623
C17	1.64882	0.335917	0.621056
C18	1.53617	0.72166	0.71162
C19	1.61789	0.840869	0.630705
C20	1.65756	0.951028	0.656794
C21	1.61677	0.940405	0.762634
C22	1.53471	0.820744	0.84815
C23	1.49458	0.709669	0.822364
C24	1.49154	0.808608	0.957985
C25	1.41137	0.691779	1.03954
C26	1.371	0.581913	1.01416
C27	1.41162	0.590305	0.908392
C28	1.68987	0.966279	0.431978
C29	1.75063	0.954689	0.324214
C30	1.8419	0.880142	0.298814
C31	1.8873	0.878136	0.194888
C32	1.84105	0.949411	0.114893
C33	1.75065	1.02453	0.13808
C34	1.70712	1.02691	0.241403
Cl1	1.06887	0.757488	0.580506
Cl2	1.90968	0.791044	0.392145
N1	1.28076	0.646259	0.690831
N2	1.66089	0.851836	0.521802
H1	1.87659	0.946563	0.034355
H2	1.95927	0.820781	0.177644
H3	1.71446	1.08109	0.075907
H4	1.63814	1.08609	0.261401
H5	1.40409	0.299651	0.609135
H6	1.24578	0.438489	0.641312
H7	1.83948	0.303231	0.618664
H8	1.89908	0.494766	0.669705
H9	1.62117	0.251705	0.59992
H10	1.74372	0.634999	0.699206
H11	1.71874	1.04341	0.59169
H12	1.64769	1.02507	0.782161
H13	1.37953	0.505539	0.889518
H14	1.3075	0.489656	1.07887
H15	1.52315	0.893968	0.976498
H16	1.37888	0.683602	1.12352
H17	1.67427	0.767197	0.510251
H18	1.30973	0.746856	0.66044
H19	1.06003	0.610136	0.955401
H20	0.904316	0.745731	1.00557
H21	0.896823	0.887629	0.678935
H22	0.822219	0.884867	0.866329
O1	1.12365	0.465502	0.82217
O2	1.66359	1.0705	0.435315

(201)

Crystal data

Triclinic, P1	α = 86.2°
a = 12.7 Å	β = 71.4°
b = 11.3 Å	γ = 92.2°
c = 10.4 Å	V = 1416.48 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.981631	0.24167	0.400744
C2	0.866998	0.229381	0.464744
C3	0.809731	0.122276	0.466352
C4	0.864107	0.024324	0.407559
C5	0.979475	0.039131	0.343424
C6	1.03765	0.146876	0.339311
C7	0.789568	−0.085933	0.422238
C8	0.762594	−0.298799	0.477997
C9	0.773242	−0.374927	0.376838
C10	0.707005	−0.484239	0.40798
C11	0.632398	−0.512471	0.542633
C12	0.625335	−0.431403	0.642512
C13	0.689162	−0.326639	0.611291
C14	0.713128	−0.565951	0.309006
C15	0.648426	−0.670474	0.34174
C16	0.574788	−0.698515	0.474838
C17	0.567071	−0.621187	0.572929
C18	0.853471	−0.340926	0.238974
C19	0.823604	−0.27756	0.138816
C20	0.904914	−0.243677	0.010387
C21	1.0132	−0.270448	−0.015178
C22	1.0484	−0.331718	0.084906
C23	0.967479	−0.366644	0.213504
C24	1.16078	−0.357629	0.061302
C25	1.19322	−0.416226	0.160556
C26	1.1134	−0.45197	0.287642
C27	1.00357	−0.428216	0.31336
C28	0.665577	−0.212084	0.068153
C29	0.558188	−0.152643	0.120875
C30	0.468556	−0.174864	0.072992
C31	0.373507	−0.111492	0.115224
C32	0.367135	−0.024014	0.204469
C33	0.45522	−0.000623	0.25279
C34	0.549762	−0.064652	0.211191
Cl1	1.05665	−0.073639	0.260589
Cl2	0.468497	−0.285388	−0.034711
N1	0.829661	−0.190315	0.450327
N2	0.714557	−0.242102	0.164816
H1	0.292767	0.025323	0.236214
H2	0.304944	−0.13156	0.077802
H3	0.450878	0.067323	0.322684
H4	0.618267	−0.045932	0.249455
H5	0.568383	−0.453787	0.744663
H6	0.684554	−0.263783	0.686741
H7	0.524121	−0.781498	0.499275
H8	0.653772	−0.73207	0.264722
H9	0.510415	−0.642148	0.675549
H10	0.769729	−0.544109	0.206707
H11	0.878959	−0.196898	−0.066919
H12	1.07412	−0.243183	−0.113641
H13	0.942873	−0.457583	0.411159
H14	1.13885	−0.499181	0.365787
H15	1.22118	−0.329901	−0.037417
H16	1.27973	−0.435445	0.141421
H17	0.670478	−0.23346	0.26314
H18	0.911836	−0.193554	0.436961
H19	0.72004	0.111163	0.513309
H20	0.822266	0.303128	0.512355
H21	1.12672	0.155378	0.287234
H22	1.02781	0.325099	0.397649
O1	0.694478	−0.078907	0.418511
O2	0.706216	−0.227676	−0.051657

(202)

Crystal data

Monoclinic, A2/n	c = 12.0 Å
a = 24.5 Å	β = 89.1°
b = 19.3 Å	V = 5657.43 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.318733	0.122813	0.327017
C2	0.361133	0.165167	0.28932
C3	0.358562	0.236268	0.30772
C4	0.313964	0.265907	0.364558
C5	0.27175	0.22241	0.402209
C6	0.273963	0.151316	0.383186
C7	0.313094	0.34281	0.385389
C8	0.327347	0.452345	0.276906
C9	0.359266	0.477896	0.188474
C10	0.362022	0.550833	0.169722
C11	0.332303	0.596518	0.242193
C12	0.301399	0.568069	0.331843
C13	0.298787	0.497973	0.349793
C14	0.394285	0.580113	0.082307
C15	0.396238	0.650627	0.066800
C16	0.366293	0.695637	0.13768
C17	0.335143	0.668952	0.223629
C18	0.392638	0.427665	0.121563
C19	0.436604	0.394951	0.171999
C20	0.46771	0.344207	0.113611
C21	0.454201	0.326213	0.007072
C22	0.409605	0.357449	−0.047456
C23	0.378209	0.408735	0.010685
C24	0.395126	0.338774	−0.157321
C25	0.35118	0.368927	−0.20802
C26	0.319701	0.419096	−0.150269
C27	0.332781	0.438552	−0.043757
C28	0.470329	0.371729	0.361393
C29	0.474035	0.403417	0.475227
C30	0.518534	0.391341	0.544848
C31	0.518709	0.416468	0.653532
C32	0.473804	0.452887	0.695277
C33	0.428917	0.464584	0.628214
C34	0.429308	0.440098	0.519213
Cl1	0.214094	0.255404	0.469796
Cl2	0.576453	0.347873	0.496934
N1	0.324422	0.38025	0.290204
N2	0.451907	0.415349	0.279501
H1	0.47408	0.471751	0.780591
H2	0.554134	0.407158	0.70469
H3	0.393296	0.491921	0.660508
H4	0.393176	0.447317	0.469054
H5	0.279212	0.603034	0.387359
H6	0.275375	0.476298	0.418737
H7	0.368166	0.751264	0.12419
H8	0.421093	0.672033	−0.000674
H9	0.312169	0.703101	0.27917
H10	0.417414	0.545863	0.027433
H11	0.501723	0.320005	0.1551
H12	0.478225	0.287365	−0.037374
H13	0.308378	0.477184	6.86e-005
H14	0.284773	0.442519	−0.190476
H15	0.419507	0.299813	−0.200714
H16	0.340419	0.354183	−0.29228
H17	0.439558	0.462958	0.304486
H18	0.332077	0.352438	0.220288
H19	0.392838	0.268572	0.281809
H20	0.396499	0.143142	0.246641
H21	0.240457	0.118906	0.412349
H22	0.320282	0.067213	0.313022
O1	0.304383	0.368826	0.476511
O2	0.48046	0.310589	0.344931

(203)

Crystal data

Monoclinic, P21/c	c = 10.9 Å
a = 13.3 Å	β = 74.3°
b = 20.8 Å	V = 2911.89 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.679448	0.731586	0.695527
C2	0.66835	0.679279	0.777285
C3	0.592628	0.633398	0.777967
C4	0.526184	0.637673	0.698198
C5	0.538281	0.691208	0.617701
C6	0.613975	0.737693	0.616407
C7	0.449487	0.582948	0.712624
C8	0.357521	0.510674	0.601901
C9	0.277948	0.516116	0.54254
C10	0.218902	0.460324	0.529276
C11	0.242439	0.400276	0.578141
C12	0.324442	0.397393	0.638242
C13	0.38113	0.450816	0.649509
C14	0.136358	0.462813	0.469989
C15	0.080431	0.408554	0.459417
C16	0.104013	0.349177	0.50742
C17	0.183373	0.345283	0.565618
C18	0.253079	0.579826	0.495758
C19	0.190058	0.622919	0.5803
C20	0.163564	0.683185	0.536653
C21	0.200259	0.699192	0.411041
C22	0.264818	0.657166	0.321776
C23	0.291334	0.596402	0.364931
C24	0.303376	0.673584	0.191895
C25	0.365934	0.631936	0.10719
C26	0.39242	0.571822	0.149567
C27	0.356174	0.55441	0.274937
C28	0.089182	0.637441	0.80764
C29	0.070981	0.602478	0.931912
C30	−0.028388	0.598182	1.01805
C31	−0.041995	0.567219	1.1342
C32	0.043324	0.540559	1.16648
C33	0.142441	0.544254	1.08226
C34	0.15553	0.574758	0.966213
Cl1	0.457855	0.705209	0.517864
Cl2	−0.13933	0.628221	0.983133
N1	0.42074	0.564451	0.607366
N2	0.155681	0.605376	0.708084
H1	0.031708	0.516809	1.25765
H2	−0.119944	0.564094	1.1984
H3	0.209754	0.523736	1.10627
H4	0.233892	0.578048	0.902441
H5	0.342452	0.351546	0.674928
H6	0.443583	0.448573	0.695754
H7	0.059147	0.30669	0.498355
H8	0.017387	0.411375	0.413787
H9	0.202074	0.299817	0.603184
H10	0.117828	0.508401	0.433126
H11	0.113877	0.71529	0.60457
H12	0.179504	0.745402	0.378453
H13	0.376638	0.507979	0.306599
H14	0.4419	0.538988	0.082245
H15	0.282381	0.720028	0.160543
H16	0.395118	0.645017	0.007766
H17	0.179288	0.56135	0.728028
H18	0.432477	0.595175	0.533207
H19	0.581234	0.592658	0.842099
H20	0.718554	0.674198	0.840235
H21	0.620293	0.778655	0.55352
H22	0.73828	0.768053	0.693655
O1	0.422065	0.553706	0.813405
O2	0.047554	0.688631	0.798222

(204)

Crystal data

Orthorhombic, Iba2	c = 13.7 Å
a = 18.3 Å	V = 5610.16 Å^3
b = 22.3 Å

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.900619	0.016137	0.004186
C2	0.874604	0.065568	−0.047027
C3	0.835363	0.109459	0.001762
C4	0.821039	0.105079	0.101807
C5	0.848079	0.055196	0.151757
C6	0.887824	0.01101	0.103774
C7	0.778378	0.155686	0.146385
C8	0.671426	0.180409	0.245851
C9	0.629338	0.220272	0.192752
C10	0.584766	0.262286	0.244625
C11	0.582564	0.260588	0.348864
C12	0.624806	0.217413	0.399222
C13	0.668681	0.178607	0.349015
C14	0.541817	0.305768	0.195696
C15	0.499536	0.34549	0.24725
C16	0.497455	0.343681	0.35017
C17	0.538097	0.301998	0.39974
C18	0.626275	0.218139	0.084011
C19	0.661614	0.261087	0.028383
C20	0.653901	0.262487	−0.074404
C21	0.612157	0.220293	−0.120492
C22	0.576009	0.174806	−0.067030
C23	0.582626	0.173727	0.036832
C24	0.532819	0.130873	−0.114085
C25	0.496962	0.087681	−0.061362
C26	0.502662	0.086959	0.041350
C27	0.544308	0.128846	0.089175
C28	0.704293	0.363284	0.059951
C29	0.754138	0.398445	0.125615
C30	0.792871	0.448916	0.093793
C31	0.836642	0.481401	0.157742
C32	0.842053	0.464367	0.25503
C33	0.804082	0.414505	0.288379
C34	0.76102	0.382076	0.223898
Cl1	0.835636	0.046712	0.277562
Cl2	0.791096	0.47216	−0.027179
N1	0.718413	0.139226	0.198082
N2	0.706488	0.302941	0.076209
H1	0.876083	0.490179	0.3044
H2	0.866387	0.519864	0.130299
H3	0.807707	0.400896	0.364289
H4	0.730275	0.343833	0.250509
H5	0.62264	0.216055	0.478467
H6	0.702777	0.146475	0.387227
H7	0.463726	0.375364	0.389899
H8	0.467565	0.378724	0.20832
H9	0.536959	0.300159	0.479022
H10	0.543295	0.307824	0.116596
H11	0.681045	0.297731	−0.114808
H12	0.606279	0.22123	−0.199432
H13	0.547829	0.128209	0.168274
H14	0.473646	0.053081	0.082947
H15	0.528424	0.132178	−0.193203
H16	0.46394	0.054281	−0.098329
H17	0.743713	0.284489	0.122132
H18	0.713257	0.095415	0.214925
H19	0.815254	0.148695	−0.036526
H20	0.88477	0.069897	−0.124748
H21	0.908671	−0.026786	0.144927
H22	0.931528	−0.018475	−0.033054
O1	0.79626	0.207597	0.131102
O2	0.66461	0.386767	−0.000359

(205)

Crystal data

Monoclinic, P21/c	c = 28.2 Å
a = 10.5 Å	β = 57.0°
b = 11.4 Å	V = 2849.6 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.533059	0.322675	0.566047
C2	0.678308	0.341747	0.519455
C3	0.72533	0.285902	0.468746
C4	0.629346	0.209889	0.463493
C5	0.483337	0.191709	0.510945
C6	0.435811	0.247453	0.561842
C7	0.684069	0.155159	0.407059
C8	0.926325	0.079840	0.324175
C9	1.06096	0.024141	0.308665
C10	1.16173	−0.012809	0.251768
C11	1.12308	0.007480	0.211244
C12	0.984864	0.064542	0.229025
C13	0.888612	0.100299	0.283657
C14	1.30096	−0.069300	0.233646
C15	1.39618	−0.103668	0.178459
C16	1.35759	−0.083583	0.138494
C17	1.2236	−0.029198	0.154763
C18	1.10143	0.008496	0.35127
C19	1.17076	0.098786	0.361815
C20	1.20053	0.089134	0.404925
C21	1.16182	−0.010659	0.436735
C22	1.09205	−0.106105	0.427346
C23	1.06121	−0.096478	0.38418
C24	1.05119	−0.210049	0.459878
C25	0.982231	−0.300931	0.450418
C26	0.951205	−0.291386	0.407866
C27	0.989747	−0.191733	0.375493
C28	1.18449	0.311523	0.350498
C29	1.2655	0.413439	0.311057
C30	1.34025	0.418853	0.2521
C31	1.41451	0.52045	0.222564
C32	1.41655	0.618643	0.251219
C33	1.34267	0.615808	0.309698
C34	1.26842	0.514526	0.338716
Cl1	0.357586	0.095840	0.509533
Cl2	1.34107	0.303614	0.211103
N1	0.832503	0.119498	0.379678
N2	1.21587	0.201385	0.328394
H1	1.47528	0.697149	0.227672
H2	1.46981	0.521638	0.17706
H3	1.34285	0.692172	0.332609
H4	1.20893	0.50965	0.384324
H5	0.955299	0.080429	0.198227
H6	0.782235	0.142382	0.29713
H7	1.43387	−0.111265	0.095029
H8	1.50206	−0.146964	0.165467
H9	1.19258	−0.013267	0.124376
H10	1.33114	−0.085843	0.264188
H11	1.2532	0.162282	0.412327
H12	1.18474	−0.017891	0.469768
H13	0.965704	−0.184531	0.342802
H14	0.896316	−0.363469	0.400688
H15	1.07524	−0.216432	0.492649
H16	0.951186	−0.380223	0.475683
H17	1.26632	0.191033	0.286306
H18	0.877801	0.115339	0.403301
H19	0.838883	0.302256	0.432697
H20	0.755657	0.399901	0.522115
H21	0.322661	0.230764	0.597957
H22	0.494675	0.365755	0.605965
O1	0.605999	0.146989	0.387609
O2	1.10023	0.329252	0.401337

(206)

Crystal data

Monoclinic, P21/c	c = 21.2 Å
a = 10.1 Å	β = 65.3°
b = 14.8 Å	V = 2880.66 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.40984	0.157522	0.242354
C2	0.505581	0.087839	0.238406
C3	0.653564	0.105009	0.210645
C4	0.710183	0.190813	0.18566
C5	0.611794	0.259896	0.190107
C6	0.462722	0.243577	0.218678
C7	0.872154	0.199494	0.158017
C8	1.08659	0.282597	0.080509
C9	1.18205	0.286999	0.011011
C10	1.32422	0.323803	−0.007980
C11	1.36558	0.354651	0.044956
C12	1.26401	0.34818	0.11532
C13	1.12799	0.313522	0.133042
C14	1.42675	0.329693	−0.078170
C15	1.56294	0.364799	−0.094933
C16	1.60345	0.395717	−0.042565
C17	1.50657	0.390584	0.025928
C18	1.13591	0.251325	−0.042491
C19	1.13901	0.158189	−0.054144
C20	1.09044	0.122094	−0.102728
C21	1.04046	0.179364	−0.138705
C22	1.0367	0.274397	−0.129314
C23	1.08542	0.311111	−0.080394
C24	0.985815	0.33368	−0.166762
C25	0.98243	0.425619	−0.156548
C26	1.03002	0.462035	−0.108044
C27	1.08001	0.406434	−0.070831
C28	1.20232	0.010505	−0.014764
C29	1.25748	−0.019194	0.037811
C30	1.36135	−0.08764	0.024893
C31	1.40559	−0.114856	0.075875
C32	1.34533	−0.074685	0.141144
C33	1.24169	−0.006868	0.155223
C34	1.19907	0.020623	0.103833
Cl1	0.667813	0.370546	0.163409
Cl2	1.44367	−0.139106	−0.055999
N1	0.942783	0.251946	0.100793
N2	1.1964	0.103473	−0.017975
H1	1.38	−0.096701	0.180725
H2	1.48746	−0.167344	0.063784
H3	1.193	0.024906	0.205981
H4	1.11606	0.072711	0.116556
H5	1.29558	0.372054	0.155532
H6	1.0509	0.308916	0.186877
H7	1.7114	0.423379	−0.056578
H8	1.64017	0.368768	−0.148987
H9	1.53685	0.413977	0.066688
H10	1.39589	0.305942	−0.118572
H11	1.09481	0.049520	−0.110444
H12	1.00326	0.151531	−0.175916
H13	1.11675	0.435055	−0.033769
H14	1.0271	0.534812	−0.100108
H15	0.949287	0.304808	−0.203898
H16	0.943242	0.470446	−0.185593
H17	1.23378	0.137796	0.012493
H18	0.891199	0.268284	0.070617
H19	0.730284	0.052238	0.208012
H20	0.46504	0.020485	0.256979
H21	0.38938	0.298831	0.222263
H22	0.293527	0.145336	0.264194
O1	0.93567	0.161085	0.188562
O2	1.16741	−0.041790	−0.049476

(207)

Crystal data

Triclinic, P1	α = 82.3°
a = 11.8 Å	β = 89.3°
b = 9.2 Å	γ = 118.6°
c = 15.2 Å	V = 1436.72 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.004076	0.307393	0.477003
C2	0.002308	0.182406	0.540309
C3	−0.112301	0.032773	0.564678
C4	−0.226467	0.006584	0.526944
C5	−0.222745	0.134019	0.463487
C6	−0.108535	0.28394	0.43881
C7	−0.346846	−0.161089	0.548817
C8	−0.502329	−0.339481	0.68107
C9	−0.534369	−0.341034	0.76979
C10	−0.64561	−0.483619	0.817152
C11	−0.723312	−0.621842	0.773019
C12	−0.686095	−0.614688	0.68333
C13	−0.578647	−0.479005	0.638249
C14	−0.681432	−0.4947	0.908143
C15	−0.788844	−0.633376	0.95197
C16	−0.866282	−0.768809	0.907731
C17	−0.833619	−0.762732	0.820058
C18	−0.447354	−0.201721	0.817108
C19	−0.32986	−0.190649	0.839203
C20	−0.241592	−0.059551	0.882666
C21	−0.27259	0.056981	0.904965
C22	−0.392024	0.049432	0.885823
C23	−0.48067	−0.081460	0.841311
C24	−0.425309	0.168772	0.909223
C25	−0.540912	0.160477	0.889125
C26	−0.628071	0.032166	0.844221
C27	−0.598784	−0.085732	0.82074
C28	−0.183021	−0.286977	0.787124
C29	−0.18345	−0.439315	0.761551
C30	−0.085213	−0.478624	0.782578
C31	−0.083567	−0.614424	0.753184
C32	−0.178845	−0.711075	0.701321
C33	−0.276657	−0.673371	0.679329
C34	−0.278626	−0.538694	0.709608
Cl1	−0.361987	0.110945	0.415721
Cl2	0.034366	−0.3661	0.849074
N1	−0.391129	−0.199899	0.637195
N2	−0.301241	−0.316108	0.821074
H1	−0.176122	−0.816031	0.678221
H2	−0.007352	−0.643413	0.77133
H3	−0.350848	−0.747585	0.638409
H4	−0.353926	−0.507778	0.690931
H5	−0.744401	−0.720203	0.649676
H6	−0.551111	−0.473154	0.569341
H7	−0.95105	−0.877418	0.943252
H8	−0.814463	−0.638888	1.02151
H9	−0.891847	−0.866465	0.785221
H10	−0.622839	−0.391467	0.942968
H11	−0.150303	−0.053699	0.897336
H12	−0.2051	0.157232	0.938572
H13	−0.665954	−0.183911	0.785987
H14	−0.719006	0.026861	0.82794
H15	−0.357131	0.267643	0.943327
H16	−0.56538	0.252748	0.907364
H17	−0.377584	−0.430871	0.820378
H18	−0.344493	−0.108483	0.674444
H19	−0.112976	−0.064150	0.614326
H20	0.089621	0.20014	0.570728
H21	−0.108786	0.381075	0.390014
H22	0.093103	0.424549	0.457315
O1	−0.396111	−0.250876	0.493136
O2	−0.086321	−0.149656	0.776433

(208)

Crystal data

Orthorhombic, Pccn	c = 13.1 Å
a = 21.4 Å	V = 5518.31 Å^3
b = 19.8 Å

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.672067	0.785592	0.092357
C2	0.713953	0.832627	0.131935
C3	0.73514	0.88553	0.070943
C4	0.714376	0.892207	−0.030053
C5	0.672243	0.84453	−0.068561
C6	0.651256	0.791243	−0.008260
C7	0.734158	0.952075	−0.093709
C8	0.826158	0.984016	−0.202346
C9	0.890857	0.977334	−0.210804
C10	0.923187	1.01295	−0.289964
C11	0.888431	1.05284	−0.361145
C12	0.822522	1.05662	−0.350501
C13	0.791762	1.02345	−0.273534
C14	0.989354	1.01102	−0.299965
C15	1.01911	1.04598	−0.376764
C16	0.984537	1.08472	−0.447702
C17	0.920507	1.08801	−0.439617
C18	0.925654	0.936097	−0.134169
C19	0.929808	0.957282	−0.032983
C20	0.959972	0.917058	0.042019
C21	0.986264	0.856571	0.015525
C22	0.983832	0.832678	−0.086651
C23	0.953007	0.872658	−0.162382
C24	1.01046	0.769901	−0.114954
C25	1.00645	0.746793	−0.213876
C26	0.975226	0.785724	−0.288614
C27	0.949165	0.847007	−0.263668
C28	0.870078	1.03142	0.081436
C29	0.855941	1.10373	0.1092
C30	0.839498	1.15634	0.042603
C31	0.826588	1.22084	0.079700
C32	0.830191	1.23395	0.184019
C33	0.845845	1.18233	0.251705
C34	0.857853	1.11812	0.214157
Cl1	0.646153	0.849847	−0.194579
Cl2	0.831988	1.14442	−0.089015
N1	0.795138	0.947187	−0.126217
N2	0.905745	1.0208	−0.003710
H1	0.82023	1.28444	0.212109
H2	0.813376	1.2602	0.026100
H3	0.848246	1.19191	0.333463
H4	0.868688	1.07664	0.265541
H5	0.796076	1.08675	−0.405028
H6	0.741526	1.02735	−0.264319
H7	1.00866	1.11194	−0.508178
H8	1.0698	1.04381	−0.382881
H9	0.893292	1.11799	−0.493353
H10	1.01644	0.981436	−0.245784
H11	0.961566	0.935114	0.120291
H12	1.00958	0.826007	0.073200
H13	0.925147	0.876528	−0.321621
H14	0.971683	0.767015	−0.366602
H15	1.03398	0.740161	−0.056475
H16	1.02696	0.698512	−0.234711
H17	0.910004	1.059	−0.054625
H18	0.819936	0.908185	−0.096916
H19	0.768099	0.922155	0.101757
H20	0.730378	0.828289	0.210348
H21	0.618895	0.754744	−0.040478
H22	0.65539	0.744126	0.139498
O1	0.698801	0.998221	−0.114416
O2	0.853447	0.985631	0.13831

(209)

Crystal data

Monoclinic, P21/n	c = 11.6 Å
a = 13.6 Å	β = 83.1°
b = 17.8 Å	V = 2790.24 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.114729	0.830601	0.734424
C2	0.108626	0.754006	0.711849
C3	0.126158	0.728234	0.598576
C4	0.15073	0.777892	0.506534
C5	0.156813	0.854588	0.53087
C6	0.138365	0.881025	0.644118
C7	0.169223	0.745511	0.386474
C8	0.298966	0.71453	0.229745
C9	0.274279	0.739135	0.124236
C10	0.309969	0.697256	0.0222
C11	0.37102	0.632692	0.031044
C12	0.395241	0.610788	0.141219
C13	0.359458	0.650385	0.23804
C14	0.287282	0.718615	−0.089105
C15	0.322433	0.677974	−0.18577
C16	0.382402	0.614033	−0.176584
C17	0.406219	0.592038	−0.070262
C18	0.216933	0.809381	0.110783
C19	0.117291	0.807895	0.094693
C20	0.067196	0.875208	0.071310
C21	0.116527	0.942336	0.066131
C22	0.217867	0.946796	0.083023
C23	0.269247	0.879221	0.104518
C24	0.269299	1.01614	0.077689
C25	0.368111	1.01929	0.091974
C26	0.419545	0.952512	0.111613
C27	0.37157	0.884385	0.117681
C28	−0.021503	0.721191	0.066787
C29	−0.062663	0.646998	0.112566
C30	−0.087464	0.590094	0.038068
C31	−0.131106	0.5236	0.081572
C32	−0.15134	0.513493	0.200631
C33	−0.126824	0.569252	0.275981
C34	−0.082393	0.635281	0.231925
Cl1	0.185238	0.919351	0.420046
Cl2	−0.061822	0.599195	−0.111245
N1	0.26426	0.751378	0.335386
N2	0.066702	0.739152	0.105841
H1	−0.185923	0.46163	0.234043
H2	−0.148767	0.480246	0.021761
H3	−0.142004	0.561508	0.368992
H4	−0.061555	0.678458	0.290456
H5	0.441629	0.561606	0.148003
H6	0.37596	0.632962	0.323177
H7	0.409564	0.582372	−0.253736
H8	0.303727	0.695173	−0.270063
H9	0.452445	0.542917	−0.062037
H10	0.241223	0.767698	−0.096994
H11	−0.009892	0.8718	0.056823
H12	0.077537	0.993698	0.048837
H13	0.412281	0.833422	0.132009
H14	0.497963	0.954982	0.121776
H15	0.228796	1.06703	0.061620
H16	0.406855	1.07279	0.087648
H17	0.092062	0.703232	0.163443
H18	0.315223	0.771935	0.383491
H19	0.120259	0.668775	0.579443
H20	0.089904	0.714508	0.782183
H21	0.142484	0.940904	0.660335
H22	0.100695	0.851464	0.822592
O1	0.103946	0.71255	0.342774
O2	−0.064503	0.760127	0.002518

(210)

Crystal data

Triclinic, P1	α = 67.8°
a = 31.0 Å	β = 124.0°
b = 10.8 Å	γ = 59.3°
c = 16.2 Å	V = 1416.93 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.343944	0.624588	0.006681
C2	0.396622	0.420999	0.180191
C3	0.316307	0.501602	0.097242
C4	0.180535	0.790787	−0.1607
C5	0.130389	0.990144	−0.330829
C6	0.211254	0.907694	−0.248432
C7	0.106213	0.845094	−0.221913
C8	−0.140233	1.33419	−0.575917
C9	−0.12394	1.23462	−0.457025
C10	−0.216723	1.34407	−0.565525
C11	−0.326835	1.56353	−0.797367
C12	−0.342915	1.67107	−0.917353
C13	−0.251467	1.55744	−0.808497
C14	−0.20491	1.24675	−0.452199
C15	−0.295096	1.35514	−0.559721
C16	−0.402836	1.56918	−0.787452
C17	−0.418439	1.67194	−0.903959
C18	−0.022640	1.04545	−0.234923
C19	0.113177	0.655774	0.032588
C20	0.196319	0.501211	0.230194
C21	0.143372	0.735579	0.158596
C22	0.005925	1.13394	−0.110873
C23	−0.079573	1.2935	−0.311944
C24	−0.049325	1.37726	−0.185461
C25	−0.184638	1.76573	−0.448962
C26	−0.270697	1.92642	−0.649313
C27	−0.219886	1.69753	−0.583094
C28	0.277609	0.060625	0.330569
C29	0.30893	−0.110051	0.337421
C30	0.457423	−0.48715	0.560586
C31	0.484734	−0.643019	0.565564
C32	0.363558	−0.423082	0.347032
C33	0.214959	−0.046219	0.122305
C34	0.188403	0.108838	0.11773
Cl1	−0.032736	1.34262	−0.652172
Cl2	0.61211	−0.770095	0.835552
N1	−0.048933	1.22482	−0.473152
N2	0.169099	0.41574	0.104835
H1	0.385928	−0.547468	0.352991
H2	0.600807	−0.935235	0.740408
H3	0.119936	0.127083	−0.049157
H4	0.072755	0.402933	−0.056754
H5	−0.427615	1.84109	−1.09527
H6	−0.260666	1.63041	−0.895681
H7	−0.473445	1.65316	−0.870415
H8	−0.283569	1.27605	−0.468825
H9	−0.501539	1.83861	−1.08037
H10	−0.123287	1.08482	−0.278369
H11	0.300589	0.197653	0.435464
H12	0.207775	0.615188	0.311043
H13	−0.288197	1.82676	−0.740205
H14	−0.378625	2.23501	−0.858518
H15	0.017811	1.24947	−0.028986
H16	−0.226034	1.94987	−0.504056
H17	0.139501	0.494828	−0.007054
H18	−0.10495	1.43728	−0.61298
H19	0.3569	0.341014	0.231239
H20	0.500729	0.19752	0.380572
H21	0.169833	1.06488	−0.384603
H22	0.406172	0.562775	0.069422
O1	0.18487	0.55915	−0.046633
O2	0.341903	−0.104007	0.507371

(211)

Crystal data

Monoclinic, P21/n	c = 17.7 Å
a = 11.9 Å	β = 85.8°
b = 13.6 Å	V = 2840.72 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.790006	0.634396	0.222293
C2	0.891362	0.584683	0.229834
C3	0.992188	0.637027	0.227339
C4	0.993938	0.739286	0.217188
C5	0.891312	0.787728	0.209835
C6	0.78959	0.736099	0.212703
C7	1.10785	0.788344	0.214978
C8	1.24349	0.887913	0.13584
C9	1.34327	0.835876	0.122251
C10	1.44626	0.890944	0.10776
C11	1.44324	0.996233	0.106248
C12	1.33814	1.04516	0.119365
C13	1.24088	0.992245	0.134143
C14	1.55256	0.843782	0.093792
C15	1.64991	0.897725	0.079643
C16	1.64651	1.00169	0.078475
C17	1.54508	1.04974	0.091452
C18	1.35077	0.726076	0.119195
C19	1.38775	0.674787	0.180746
C20	1.41084	0.57234	0.175742
C21	1.39578	0.522755	0.109944
C22	1.35771	0.571665	0.045920
C23	1.33601	0.675161	0.050242
C24	1.34251	0.521007	−0.022458
C25	1.30805	0.570036	−0.084535
C26	1.28774	0.672542	−0.080666
C27	1.30131	0.723767	−0.015077
C28	1.46895	0.706859	0.303671
C29	1.45005	0.773383	0.371435
C30	1.46852	0.742355	0.445031
C31	1.45108	0.80642	0.506216
C32	1.41558	0.902606	0.495114
C33	1.39666	0.934981	0.422671
C34	1.41341	0.870623	0.362013
Cl1	0.886049	0.915632	0.198833
Cl2	1.50899	0.622779	0.465382
N1	1.13854	0.838083	0.150387
N2	1.39853	0.727779	0.247809
H1	1.40271	0.951891	0.54326
H2	1.46525	0.779713	0.562429
H3	1.3692	1.01005	0.413247
H4	1.40101	0.897108	0.305415
H5	1.33594	1.12526	0.118118
H6	1.16	1.02894	0.145671
H7	1.72416	1.04339	0.067304
H8	1.73031	0.859879	0.069403
H9	1.54118	1.12982	0.090637
H10	1.55631	0.763896	0.094642
H11	1.44206	0.535505	0.224251
H12	1.41337	0.444155	0.106173
H13	1.28614	0.802713	−0.012683
H14	1.26134	0.711221	−0.130084
H15	1.35914	0.442172	−0.024880
H16	1.29682	0.530367	−0.136685
H17	1.33083	0.772557	0.260727
H18	1.07879	0.849418	0.113519
H19	1.07193	0.599687	0.233846
H20	0.891892	0.505293	0.237558
H21	0.711168	0.775975	0.207664
H22	0.710585	0.59424	0.224335
O1	1.16884	0.778285	0.267282
O2	1.54076	0.642339	0.298902

(212)

Crystal data

Monoclinic, P21/n	c = 11.4 Å
a = 14.0 Å	β = 81.8°
b = 18.2 Å	V = 2877.42 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.368043	0.520685	0.212201
C2	0.391284	0.574622	0.289399
C3	0.432406	0.640186	0.244939
C4	0.450091	0.653639	0.123405
C5	0.425834	0.598693	0.047142
C6	0.385776	0.532533	0.090923
C7	0.487234	0.727296	0.078105
C8	0.61781	0.815665	0.105004
C9	0.714803	0.819603	0.119682
C10	0.762172	0.889373	0.114513
C11	0.709667	0.953838	0.091803
C12	0.612082	0.946553	0.072817
C13	0.566976	0.879752	0.078777
C14	0.860974	0.897432	0.12916
C15	0.904354	0.965305	0.123863
C16	0.851728	1.02897	0.103073
C17	0.756402	1.02297	0.086964
C18	0.77322	0.75221	0.131198
C19	0.801884	0.730481	0.236595
C20	0.86441	0.6698	0.242723
C21	0.898064	0.630372	0.143641
C22	0.869732	0.649101	0.033512
C23	0.806968	0.71039	0.026981
C24	0.902783	0.608567	−0.070060
C25	0.875388	0.627593	−0.176523
C26	0.813885	0.688403	−0.183558
C27	0.780722	0.728806	−0.084653
C28	0.67705	0.760898	0.401436
C29	0.660672	0.798572	0.519212
C30	0.626633	0.761167	0.623675
C31	0.609004	0.798274	0.730874
C32	0.62463	0.873599	0.734427
C33	0.658591	0.911733	0.631459
C34	0.676874	0.874143	0.524865
Cl1	0.448391	0.609553	−0.105235
Cl2	0.608403	0.666846	0.623345
N1	0.571004	0.747599	0.118747
N2	0.769516	0.767685	0.344066
H1	0.610231	0.902296	0.818291
H2	0.583313	0.767839	0.810716
H3	0.670701	0.970528	0.633892
H4	0.702819	0.90333	0.443624
H5	0.572499	0.995433	0.053501
H6	0.492582	0.874238	0.063485
H7	0.886859	1.08228	0.099097
H8	0.980111	0.969965	0.135208
H9	0.715079	1.07141	0.069783
H10	0.902681	0.848858	0.143833
H11	0.883863	0.654631	0.328122
H12	0.945893	0.583759	0.1487
H13	0.733555	0.775499	−0.091141
H14	0.792396	0.703368	−0.267951
H15	0.950324	0.561943	−0.063405
H16	0.900929	0.596038	−0.255382
H17	0.820376	0.783392	0.393456
H18	0.597684	0.713244	0.176071
H19	0.451953	0.681942	0.305166
H20	0.378017	0.565791	0.38417
H21	0.368932	0.490768	0.029417
H22	0.336252	0.469081	0.245778
O1	0.445054	0.764148	0.012603
O2	0.612851	0.72867	0.360271

(213)

Crystal data

Monoclinic, P21/n	c = 11.4 Å
a = 14.0 Å	β = 81.8°
b = 18.2 Å	V = 2877.6 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.631928	0.020712	0.787869
C2	0.608661	0.074651	0.710708
C3	0.567511	0.140183	0.755219
C4	0.549819	0.153606	0.876772
C5	0.574103	0.098655	0.952998
C6	0.61419	0.032529	0.909167
C7	0.512632	0.22722	0.922154
C8	0.382111	0.315611	0.895309
C9	0.28512	0.3196	0.880585
C10	0.23779	0.389364	0.885664
C11	0.29033	0.453809	0.908314
C12	0.387909	0.446496	0.927328
C13	0.43297	0.379692	0.921452
C14	0.138996	0.397442	0.870972
C15	0.095654	0.465315	0.876179
C16	0.148315	0.528956	0.896919
C17	0.243636	0.522941	0.913063
C18	0.226677	0.252223	0.869126
C19	0.198067	0.230472	0.763709
C20	0.135598	0.169773	0.757563
C21	0.101963	0.130351	0.856667
C22	0.130248	0.149109	0.966817
C23	0.192956	0.210421	0.973365
C24	0.097202	0.108578	1.0704
C25	0.124551	0.12763	1.17688
C26	0.185999	0.18846	1.18393
C27	0.219156	0.228862	1.08502
C28	0.322898	0.260844	0.598812
C29	0.339256	0.298578	0.481081
C30	0.373316	0.26128	0.376516
C31	0.390924	0.298474	0.269391
C32	0.375266	0.373785	0.26601
C33	0.341299	0.411819	0.36908
C34	0.323037	0.374141	0.475602
Cl1	0.55154	0.109467	1.1054
Cl2	0.391597	0.166982	0.376625
N1	0.428826	0.247523	0.881584
N2	0.230466	0.267722	0.656271
H1	0.38965	0.402549	0.182202
H2	0.416625	0.268117	0.18947
H3	0.329171	0.470603	0.366786
H4	0.297097	0.403252	0.556922
H5	0.427531	0.495358	0.946592
H6	0.507359	0.374173	0.936771
H7	0.113214	0.582272	0.900825
H8	0.019901	0.469991	0.864804
H9	0.284984	0.571368	0.930202
H10	0.097263	0.348881	0.856339
H11	0.116174	0.154586	0.672154
H12	0.054178	0.083719	0.85161
H13	0.266287	0.275568	1.09151
H14	0.207449	0.203443	1.26834
H15	0.049705	0.061936	1.06374
H16	0.099013	0.096077	1.25575
H17	0.179581	0.283545	0.606997
H18	0.40223	0.213222	0.82412
H19	0.547933	0.181933	0.695013
H20	0.621929	0.065848	0.615921
H21	0.631055	−0.009237	0.970652
H22	0.663738	−0.030869	0.754253
O1	0.554811	0.264051	0.987679
O2	0.387073	0.228528	0.639889

(214)

Crystal data

Monoclinic, P21/c	c = 14.1 Å
a = 11.9 Å	β = 63.3°
b = 18.0 Å	V = 2708.71 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.255884	0.618807	0.51426
C2	0.195747	0.629954	0.45073
C3	0.08254	0.668415	0.491082
C4	0.027433	0.69524	0.595032
C5	0.088643	0.683124	0.658008
C6	0.202753	0.645466	0.61775
C7	−0.098817	0.732359	0.636685
C8	−0.207234	0.839377	0.605466
C9	−0.263042	0.882833	0.695397
C10	−0.369091	0.927911	0.710608
C11	−0.413634	0.928477	0.632189
C12	−0.352447	0.883692	0.540844
C13	−0.25248	0.840387	0.528304
C14	−0.431384	0.973264	0.801554
C15	−0.532229	1.01633	0.814021
C16	−0.575954	1.01668	0.73628
C17	−0.51762	0.973595	0.6472
C18	−0.214931	0.887582	0.776059
C19	−0.274808	0.848832	0.870529
C20	−0.240205	0.85971	0.953301
C21	−0.145554	0.907989	0.939878
C22	−0.080191	0.947769	0.843913
C23	−0.115928	0.938002	0.760849
C24	0.018357	0.997534	0.828847
C25	0.079152	1.03664	0.736026
C26	0.042972	1.02774	0.654277
C27	−0.052163	0.979758	0.666393
C28	−0.478246	0.787491	0.96917
C29	−0.565141	0.72749	0.966425
C30	−0.584541	0.705353	0.879618
C31	−0.671951	0.650399	0.890565
C32	−0.742037	0.616829	0.988093
C33	−0.726595	0.639109	1.07588
C34	−0.640275	0.694157	1.06437
Cl1	0.025821	0.717072	0.786511
Cl2	−0.507945	0.745892	0.754671
N1	−0.099360	0.795476	0.584169
N2	−0.366764	0.795986	0.88093
H1	−0.809416	0.573936	0.99532
H2	−0.684772	0.634889	0.821838
H3	−0.782011	0.614072	1.15298
H4	−0.628175	0.713795	1.13188
H5	−0.386135	0.883922	0.480964
H6	−0.206012	0.805306	0.458849
H7	−0.655856	1.05098	0.747263
H8	−0.578943	1.05029	0.8846
H9	−0.550505	0.973227	0.586779
H10	−0.399007	0.973177	0.862104
H11	−0.290726	0.829656	1.02685
H12	−0.118831	0.916122	1.00332
H13	−0.080500	0.97382	0.603633
H14	0.090498	1.05931	0.581372
H15	0.044953	1.00431	0.892604
H16	0.1546	1.07465	0.725479
H17	−0.342879	0.761753	0.817484
H18	−0.014852	0.815596	0.53199
H19	0.034444	0.67728	0.442388
H20	0.236837	0.608934	0.370094
H21	0.249131	0.637445	0.667805
H22	0.344633	0.589151	0.483555
O1	−0.193005	0.705113	0.707565
O2	−0.509008	0.824759	1.04948

(215)

Crystal data

Monoclinic, P21/c	c = 18.2 Å
a = 11.1 Å	β = 121.2°
b = 16.7 Å	V = 2883.93 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.786936	0.339529	0.003335
C2	0.85244	0.35975	0.089787
C3	0.893763	0.438411	0.115418
C4	0.869158	0.498192	0.055257
C5	0.802657	0.476788	−0.031602
C6	0.762257	0.397955	−0.057374
C7	0.912787	0.583001	0.085002
C8	1.12339	0.65822	0.196576
C9	1.24197	0.650359	0.27883
C10	1.32399	0.719574	0.322025
C11	1.28416	0.795545	0.280028
C12	1.16198	0.800413	0.197152
C13	1.08267	0.734196	0.156151
C14	1.44304	0.716203	0.40676
C15	1.51965	0.783897	0.446504
C16	1.48148	0.858629	0.404176
C17	1.36571	0.864101	0.322726
C18	1.27153	0.571424	0.323396
C19	1.17578	0.54373	0.345402
C20	1.19351	0.468242	0.385221
C21	1.30726	0.421633	0.403598
C22	1.40875	0.447312	0.383704
C23	1.39074	0.523134	0.34299
C24	1.52668	0.399457	0.402413
C25	1.62269	0.424709	0.381289
C26	1.60405	0.499154	0.339967
C27	1.49103	0.547121	0.321155
C28	0.928754	0.568703	0.301714
C29	0.829235	0.634285	0.292727
C30	0.845157	0.677433	0.363116
C31	0.746077	0.734578	0.35265
C32	0.630066	0.748917	0.271312
C33	0.611917	0.705828	0.200764
C34	0.710218	0.648249	0.211839
Cl1	0.773114	0.546294	−0.110251
Cl2	0.986738	0.660018	0.466633
N1	1.04796	0.589002	0.154135
N2	1.06329	0.593444	0.330576
H1	0.553342	0.793764	0.263382
H2	0.760268	0.766965	0.408266
H3	0.521228	0.716818	0.13725
H4	0.697315	0.614177	0.157395
H5	1.13077	0.858426	0.165655
H6	0.988445	0.738292	0.093183
H7	1.54331	0.911572	0.436354
H8	1.61048	0.779886	0.511297
H9	1.33425	0.92139	0.289646
H10	1.47331	0.659158	0.440095
H11	1.11616	0.448528	0.400621
H12	1.32127	0.363864	0.434537
H13	1.47714	0.604252	0.289256
H14	1.67971	0.518609	0.322791
H15	1.53947	0.34201	0.433747
H16	1.71269	0.387472	0.395945
H17	1.07959	0.653056	0.331361
H18	1.10119	0.537047	0.177187
H19	0.939808	0.454166	0.182716
H20	0.870713	0.314697	0.137472
H21	0.712208	0.383	−0.124974
H22	0.754454	0.278237	−0.017423
O1	0.833874	0.639818	0.051417
O2	0.889095	0.499462	0.282758

(216)

Crystal data

Monoclinic, P21/c	c = 18.5 Å
a = 16.6 Å	β = 115.2°
b = 10.0 Å	V = 2773.31 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.875887	0.846752	0.488822
C2	0.842897	0.97184	0.495895
C3	0.850939	1.07924	0.451646
C4	0.892534	1.06551	0.400157
C5	0.925374	0.938493	0.393888
C6	0.916947	0.830252	0.437876
C7	0.898982	1.18507	0.352967
C8	0.819199	1.40161	0.302349
C9	0.766986	1.49214	0.320978
C10	0.752659	1.62362	0.287607
C11	0.793372	1.66135	0.236459
C12	0.847073	1.5665	0.220464
C13	0.859936	1.43968	0.251986
C14	0.69957	1.7198	0.303895
C15	0.686905	1.84581	0.27065
C16	0.726759	1.88259	0.219747
C17	0.779001	1.79208	0.203356
C18	0.725745	1.44653	0.37424
C19	0.63809	1.40397	0.343014
C20	0.600873	1.35181	0.393372
C21	0.651525	1.34136	0.473917
C22	0.741578	1.38272	0.508964
C23	0.779174	1.43641	0.458678
C24	0.795156	1.37093	0.592174
C25	0.882569	1.41018	0.624867
C26	0.91982	1.46362	0.575345
C27	0.86946	1.47694	0.494425
C28	0.534227	1.30588	0.216186
C29	0.485858	1.33401	0.128316
C30	0.48065	1.2376	0.071188
C31	0.432109	1.26353	−0.010019
C32	0.387493	1.3848	−0.035127
C33	0.391811	1.48142	0.020706
C34	0.440989	1.45564	0.101632
Cl1	0.974678	0.906709	0.329777
Cl2	0.5368	1.0861	0.097738
N1	0.828228	1.27162	0.333441
N2	0.584356	1.41221	0.260225
H1	0.349471	1.4034	−0.098622
H2	0.429903	1.18806	−0.053108
H3	0.356943	1.57612	0.001499
H4	0.44376	1.52974	0.145762
H5	0.878082	1.59552	0.181629
H6	0.901234	1.36733	0.240029
H7	0.716259	1.98254	0.193937
H8	0.646268	1.9181	0.284013
H9	0.810315	1.81956	0.164497
H10	0.669709	1.6927	0.343901
H11	0.532374	1.31876	0.366579
H12	0.622817	1.30082	0.512211
H13	0.898481	1.51855	0.456724
H14	0.988932	1.49476	0.601449
H15	0.7656	1.33001	0.629743
H16	0.923122	1.40038	0.688728
H17	0.599088	1.48579	0.230207
H18	0.780582	1.2447	0.350702
H19	0.82801	1.17723	0.460437
H20	0.811227	0.986427	0.535884
H21	0.942456	0.733153	0.431197
H22	0.869862	0.761574	0.522813
O1	0.960264	1.20371	0.334802
O2	0.528517	1.19963	0.245986

(217)

Crystal data

Monoclinic, P21/n	c = 11.5 Å
a = 15.3 Å	β = 81.3°
b = 16.1 Å	V = 2814.05 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.906551	0.45068	0.90415
C2	0.93774	0.40862	0.800576
C3	0.993517	0.448767	0.712349
C4	1.01935	0.531506	0.723059
C5	0.987289	0.572224	0.828565
C6	0.931716	0.53223	0.918232
C7	1.0803	0.563049	0.616502
C8	1.13646	0.687327	0.501121
C9	1.13742	0.773627	0.498285
C10	1.19116	0.815628	0.403702
C11	1.24159	0.769149	0.311623
C12	1.23832	0.681717	0.318412
C13	1.18797	0.641544	0.409541
C14	1.19646	0.90354	0.397892
C15	1.24748	0.942519	0.305408
C16	1.2964	0.896166	0.213954
C17	1.29354	0.811137	0.217631
C18	1.08712	0.824495	0.593754
C19	1.00869	0.863126	0.577011
C20	0.9598	0.911266	0.667496
C21	0.990104	0.921507	0.772423
C22	1.07029	0.885409	0.793353
C23	1.11957	0.836947	0.702575
C24	1.10266	0.896126	0.901306
C25	1.18111	0.861155	0.919346
C26	1.23061	0.814048	0.829199
C27	1.2008	0.802269	0.723694
C28	0.896278	0.869241	0.441152
C29	0.891607	0.863449	0.311619
C30	0.830688	0.908502	0.257298
C31	0.826899	0.899076	0.137784
C32	0.88283	0.843914	0.070429
C33	0.943209	0.797925	0.122441
C34	0.947058	0.807963	0.241341
Cl1	1.01612	0.67382	0.857638
Cl2	0.760078	0.981171	0.332264
N1	1.08183	0.646169	0.592048
N2	0.978775	0.852796	0.468435
H1	0.878849	0.836951	−0.022488
H2	0.779682	0.935715	0.098566
H3	0.986732	0.753964	0.071157
H4	0.992167	0.769163	0.281456
H5	1.27693	0.645638	0.249147
H6	1.18607	0.574721	0.413705
H7	1.33642	0.927833	0.141445
H8	1.25051	1.00977	0.303051
H9	1.33141	0.774504	0.148357
H10	1.16011	0.939971	0.468453
H11	0.897938	0.93814	0.652231
H12	0.952198	0.958337	0.841405
H13	1.23948	0.766151	0.654758
H14	1.29293	0.78689	0.843391
H15	1.06407	0.932984	0.969667
H16	1.20533	0.86983	1.00244
H17	1.02792	0.843468	0.400768
H18	1.04593	0.683305	0.652146
H19	1.01977	0.417127	0.631459
H20	0.918828	0.34471	0.788656
H21	0.908934	0.565775	0.998795
H22	0.862929	0.420219	0.974407
O1	1.12186	0.511475	0.552563
O2	0.832156	0.884498	0.514026

(218)

Crystal data

Monoclinic, P21	c = 11.5 Å
a = 11.8 Å	β = 70.7°
b = 11.1 Å	V = 1421.89 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.517661	0.957401	0.49765
C2	0.479754	1.03315	0.599372
C3	0.540726	1.03255	0.683397
C4	0.638767	0.95621	0.671401
C5	0.676406	0.88224	0.56698
C6	0.616449	0.882847	0.48118
C7	0.695302	0.96895	0.770367
C8	0.78932	0.863714	0.901646
C9	0.891454	0.795373	0.887631
C10	0.937537	0.785676	0.987037
C11	0.877563	0.847088	1.0993
C12	0.774637	0.91766	1.10847
C13	0.731201	0.926179	1.01263
C14	1.0423	0.717987	0.978047
C15	1.08413	0.709839	1.07562
C16	1.02368	0.769239	1.18714
C17	0.922811	0.836666	1.19816
C18	0.957675	0.740644	0.766471
C19	0.944149	0.621037	0.740174
C20	1.00983	0.569854	0.625263
C21	1.08942	0.638446	0.536436
C22	1.10635	0.761906	0.558
C23	1.03968	0.813936	0.673614
C24	1.18771	0.834841	0.467194
C25	1.20294	0.954491	0.48913
C26	1.13716	1.00619	0.603288
C27	1.05773	0.937771	0.693296
C28	0.744032	0.538056	0.852574
C29	0.680247	0.441958	0.943182
C30	0.696356	0.419404	1.05618
C31	0.633356	0.326898	1.13238
C32	0.554543	0.254883	1.09626
C33	0.537091	0.276078	0.98456
C34	0.599075	0.36918	0.909892
Cl1	0.80298	0.790041	0.533002
Cl2	0.790716	0.506935	1.11058
N1	0.740349	0.867473	0.805467
N2	0.864686	0.543438	0.828817
H1	0.506313	0.182763	1.15613
H2	0.646445	0.312619	1.22002
H3	0.475099	0.220714	0.955975
H4	0.585297	0.388948	0.823422
H5	0.729713	0.964983	1.19383
H6	0.653011	0.980633	1.01928
H7	1.05745	0.761928	1.2637
H8	1.16455	0.657509	1.06685
H9	0.87596	0.88346	1.28336
H10	1.0897	0.672629	0.892277
H11	0.994842	0.475493	0.609363
H12	1.13992	0.599173	0.448163
H13	1.007	0.9784	0.780573
H14	1.14918	1.10103	0.620051
H15	1.2377	0.794107	0.379479
H16	1.26537	1.00967	0.418737
H17	0.901625	0.486759	0.874811
H18	0.73415	0.786229	0.766881
H19	0.514522	1.09273	0.762001
H20	0.403502	1.09301	0.612842
H21	0.648991	0.824928	0.401251
H22	0.471462	0.956801	0.430403
O1	0.696747	1.06804	0.816765
O2	0.690265	0.599997	0.799842

(219)

Crystal data

Monoclinic, P21/n	c = 18.5 Å
a = 12.8 Å	β = 86.4°
b = 12.2 Å	V = 2888.51 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.532122	0.599214	0.339326
C2	0.495714	0.675104	0.290838
C3	0.420346	0.751068	0.314623
C4	0.381591	0.753769	0.386934
C5	0.419476	0.677024	0.434971
C6	0.493728	0.599671	0.41128
C7	0.306493	0.8427	0.411038
C8	0.138991	0.926341	0.383518
C9	0.158978	1.03689	0.373314
C10	0.075454	1.11351	0.38835
C11	−0.026765	1.07417	0.410072
C12	−0.043696	0.959885	0.41655
C13	0.037281	0.887886	0.404204
C14	0.090186	1.22833	0.381508
C15	0.008670	1.29972	0.396079
C16	−0.092122	1.26051	0.417623
C17	−0.109292	1.14989	0.424288
C18	0.261212	1.07802	0.341194
C19	0.328676	1.13665	0.382243
C20	0.418809	1.18834	0.349683
C21	0.441816	1.17791	0.276891
C22	0.37698	1.11616	0.23282
C23	0.284436	1.06627	0.265041
C24	0.401102	1.10438	0.157563
C25	0.336628	1.04643	0.115003
C26	0.244339	0.998512	0.1464
C27	0.218777	1.00832	0.21932
C28	0.323847	1.22589	0.502152
C29	0.310336	1.19567	0.580882
C30	0.256206	1.26197	0.632383
C31	0.247799	1.2322	0.705072
C32	0.293808	1.13582	0.727431
C33	0.347224	1.06838	0.677098
C34	0.354557	1.09814	0.604544
Cl1	0.372493	0.672915	0.524941
Cl2	0.194329	1.38182	0.608053
N1	0.220071	0.848292	0.371699
N2	0.30741	1.13926	0.457388
H1	0.287187	1.11356	0.784312
H2	0.204752	1.28491	0.743574
H3	0.382901	0.992703	0.694016
H4	0.395773	1.04521	0.565096
H5	−0.121703	0.930069	0.432511
H6	0.025269	0.800306	0.411277
H7	−0.155789	1.31798	0.428968
H8	0.022188	1.38732	0.391192
H9	−0.186541	1.11848	0.440852
H10	0.167283	1.2599	0.365356
H11	0.467912	1.23605	0.38337
H12	0.511255	1.21698	0.251842
H13	0.146755	0.972465	0.242582
H14	0.192615	0.954024	0.112495
H15	0.471933	1.14269	0.133998
H16	0.355924	1.03808	0.057318
H17	0.282357	1.0664	0.478595
H18	0.207909	0.784753	0.338364
H19	0.392315	0.811699	0.277421
H20	0.525759	0.675347	0.234715
H21	0.520922	0.540383	0.449484
H22	0.59072	0.539156	0.321424
O1	0.323031	0.904897	0.460723
O2	0.347307	1.31756	0.480652

(220)

Crystal data

Orthorhombic, Pccn	c = 15.9 Å
a = 23.3 Å	V = 5704.34 Å^3
b = 15.4 Å

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.102715	0.312809	0.895795
C2	0.152608	0.289261	0.938085
C3	0.185673	0.352814	0.976752
C4	0.169327	0.44011	0.974904
C5	0.118967	0.462471	0.932052
C6	0.085986	0.399278	0.892422
C7	0.20505	0.505761	1.02081
C8	0.302179	0.56112	1.03863
C9	0.342735	0.535173	1.09692
C10	0.381902	0.598451	1.12969
C11	0.37824	0.686191	1.10148
C12	0.335418	0.709309	1.04222
C13	0.298172	0.648438	1.01172
C14	0.424001	0.577041	1.19074
C15	0.46085	0.639004	1.22141
C16	0.457567	0.725451	1.19273
C17	0.417017	0.748408	1.13411
C18	0.344322	0.444318	1.12862
C19	0.303799	0.416799	1.18748
C20	0.306686	0.33127	1.22068
C21	0.349188	0.275752	1.19565
C22	0.391146	0.300848	1.13613
C23	0.388569	0.386417	1.10225
C24	0.435161	0.24383	1.10947
C25	0.475267	0.269623	1.0513
C26	0.472761	0.354128	1.01733
C27	0.430584	0.410952	1.04195
C28	0.226004	0.467027	1.28332
C29	0.185058	0.541102	1.29567
C30	0.128951	0.526473	1.32426
C31	0.093151	0.595782	1.34392
C32	0.113225	0.6804	1.33705
C33	0.168946	0.696102	1.30979
C34	0.204314	0.626691	1.28946
Cl1	0.096967	0.56962	0.923657
Cl2	0.100184	0.422957	1.33178
N1	0.262479	0.500496	1.00447
N2	0.260008	0.473328	1.21288
H1	0.084991	0.733942	1.35306
H2	0.049599	0.582787	1.36446
H3	0.184965	0.761962	1.30458
H4	0.248162	0.638523	1.26922
H5	0.332495	0.776306	1.02145
H6	0.26493	0.665552	0.966853
H7	0.487037	0.773736	1.2174
H8	0.492756	0.621323	1.26822
H9	0.413892	0.814928	1.11194
H10	0.426677	0.51072	1.21317
H11	0.275143	0.312034	1.26698
H12	0.35085	0.210648	1.2218
H13	0.429157	0.475828	1.01547
H14	0.504503	0.374395	0.971242
H15	0.436509	0.178915	1.13611
H16	0.508844	0.225348	1.0313
H17	0.250008	0.522311	1.1728
H18	0.276447	0.45704	0.9616
H19	0.224066	0.33472	1.01145
H20	0.165696	0.221805	0.941268
H21	0.047405	0.418485	0.859068
H22	0.076481	0.263902	0.86517
O1	0.185188	0.558252	1.07047
O2	0.229239	0.408683	1.33492

(221)

Crystal data

Monoclinic, P21/n	c = 10.8 Å
a = 14.1 Å	β = 69.5°
b = 20.4 Å	V = 2915.23 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.836093	0.279957	0.499541
C2	0.811045	0.29719	0.390487
C3	0.819057	0.362082	0.350043
C4	0.848905	0.411645	0.418234
C5	0.873627	0.393067	0.527778
C6	0.867964	0.327759	0.567566
C7	0.853409	0.479376	0.36114
C8	0.826249	0.597223	0.417809
C9	0.764974	0.639966	0.512342
C10	0.770225	0.708882	0.4858
C11	0.835033	0.732721	0.361032
C12	0.894591	0.687089	0.267465
C13	0.89136	0.621385	0.294182
C14	0.712237	0.755018	0.580247
C15	0.717693	0.820891	0.551766
C16	0.781245	0.84423	0.427729
C17	0.83873	0.800846	0.334565
C18	0.69817	0.616055	0.644399
C19	0.597008	0.601588	0.664593
C20	0.531124	0.580158	0.789965
C21	0.566853	0.57396	0.8917
C22	0.668769	0.588161	0.875969
C23	0.73541	0.609908	0.750325
C24	0.706156	0.581526	0.980706
C25	0.805334	0.595825	0.962923
C26	0.871313	0.617636	0.83888
C27	0.837411	0.62463	0.735219
C28	0.472522	0.590245	0.549447
C29	0.452167	0.613057	0.428861
C30	0.475903	0.674141	0.366175
C31	0.449158	0.688964	0.25713
C32	0.398456	0.643013	0.208649
C33	0.372809	0.582366	0.270401
C34	0.398864	0.568336	0.379496
Cl1	0.916429	0.449164	0.618175
Cl2	0.535682	0.736108	0.422401
N1	0.82479	0.530345	0.448218
N2	0.563496	0.60826	0.558073
H1	0.378388	0.655017	0.123309
H2	0.468005	0.736902	0.211733
H3	0.332312	0.546324	0.234057
H4	0.378016	0.521949	0.43105
H5	0.94452	0.705034	0.172463
H6	0.936749	0.586886	0.221745
H7	0.784683	0.896418	0.406551
H8	0.672747	0.855375	0.625537
H9	0.888305	0.818156	0.238801
H10	0.663133	0.73749	0.67583
H11	0.453552	0.568131	0.802293
H12	0.51593	0.55747	0.98736
H13	0.888393	0.641722	0.640269
H14	0.949599	0.629198	0.825451
H15	0.654546	0.564851	1.07582
H16	0.833233	0.590569	1.04394
H17	0.613238	0.631069	0.478819
H18	0.795939	0.519114	0.545115
H19	0.802465	0.376642	0.263454
H20	0.786483	0.26011	0.336349
H21	0.888999	0.315054	0.651702
H22	0.83122	0.22926	0.531887
O1	0.879932	0.485764	0.241727
O2	0.409497	0.556505	0.631053

(222)

Crystal data

Triclinic, P1	α = 74.4°
a = 16.0 Å	β = 94.9°
b = 11.0 Å	γ = 72.5°
c = 9.0 Å	V = 1423.98 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.214978	0.261133	0.531458
C2	0.181531	0.177355	0.63613
C3	0.201399	0.157491	0.796174
C4	0.254426	0.221298	0.853946
C5	0.287718	0.305041	0.746984
C6	0.268379	0.324682	0.586748
C7	0.27208	0.20135	1.02691
C8	0.330856	0.029882	1.28426
C9	0.312433	−0.079228	1.37554
C10	0.33884	−0.12175	1.54231
C11	0.384103	−0.051444	1.61234
C12	0.401833	0.059021	1.51395
C13	0.376462	0.098688	1.3545
C14	0.320375	−0.231226	1.64187
C15	0.34586	−0.269193	1.80199
C16	0.391142	−0.200081	1.8709
C17	0.409716	−0.093452	1.77765
C18	0.26241	−0.147525	1.29893
C19	0.171143	−0.087623	1.24563
C20	0.122902	−0.146528	1.16434
C21	0.166091	−0.26517	1.13887
C22	0.259119	−0.331664	1.19337
C23	0.308156	−0.272316	1.27465
C24	0.304639	−0.454681	1.16833
C25	0.39501	−0.516801	1.22036
C26	0.443718	−0.457845	1.29971
C27	0.401517	−0.338725	1.32629
C28	0.068852	0.145489	1.15931
C29	0.025378	0.261134	1.21771
C30	−0.040784	0.262203	1.30977
C31	−0.079493	0.372688	1.3591
C32	−0.050655	0.482713	1.31797
C33	0.016006	0.482599	1.22767
C34	0.053703	0.372521	1.17736
Cl1	0.357064	0.383502	0.810011
Cl2	−0.078584	0.125868	1.36198
N1	0.309216	0.069962	1.11921
N2	0.124594	0.033074	1.27319
H1	−0.080632	0.568718	1.357
H2	−0.131627	0.371629	1.42882
H3	0.038866	0.568187	1.19636
H4	0.106341	0.371222	1.1081
H5	0.436737	0.112107	1.56723
H6	0.389834	0.183488	1.27977
H7	0.411054	−0.231327	1.99759
H8	0.331084	−0.353223	1.87626
H9	0.444316	−0.039206	1.82949
H10	0.285727	−0.285084	1.58971
H11	0.051695	−0.095766	1.12331
H12	0.128944	−0.310432	1.07682
H13	0.439379	−0.294205	1.38787
H14	0.515233	−0.507236	1.34027
H15	0.266504	−0.498971	1.10663
H16	0.429228	−0.611119	1.20044
H17	0.141093	0.04237	1.37949
H18	0.312419	−0.001782	1.06731
H19	0.171848	0.097283	0.877554
H20	0.139164	0.128473	0.59356
H21	0.29558	0.389406	0.506641
H22	0.199772	0.277532	0.406154
O1	0.255755	0.295525	1.07994
O2	0.056342	0.154015	1.02059

(223)

Crystal data

Monoclinic, P21/a	c = 18.6 Å
a = 19.6 Å	β = 78.9°
b = 8.0 Å	V = 2853.35 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.98649	0.783482	0.572496
C2	1.04799	0.722237	0.53051
C3	1.05346	0.703774	0.455757
C4	0.998938	0.74653	0.420214
C5	0.937215	0.80558	0.46397
C6	0.931065	0.823978	0.53924
C7	1.01622	0.714314	0.338715
C8	0.98608	0.782428	0.218796
C9	0.932635	0.84032	0.185571
C10	0.938455	0.822965	0.108207
C11	0.998553	0.744874	0.065946
C12	1.05169	0.689662	0.101984
C13	1.04624	0.707522	0.175785
C14	0.885863	0.88002	0.071208
C15	0.892262	0.85811	−0.002902
C16	0.951653	0.779695	−0.044359
C17	1.00377	0.724877	−0.010355
C18	0.869672	0.923739	0.228426
C19	0.805405	0.845059	0.239611
C20	0.744927	0.925399	0.278667
C21	0.748566	1.08406	0.305544
C22	0.812575	1.17201	0.294447
C23	0.873613	1.09168	0.255196
C24	0.817242	1.33751	0.320717
C25	0.879485	1.42218	0.308447
C26	0.93978	1.34414	0.268851
C27	0.936991	1.18324	0.242956
C28	0.749568	0.650423	0.169489
C29	0.745276	0.470558	0.145888
C30	0.691933	0.367089	0.181953
C31	0.683109	0.205694	0.156756
C32	0.727452	0.147728	0.094231
C33	0.780246	0.250165	0.057165
C34	0.788792	0.411301	0.082793
Cl1	0.86279	0.854061	0.429353
Cl2	0.636232	0.437119	0.260391
N1	0.979446	0.798724	0.294864
N2	0.797091	0.68193	0.212969
H1	0.720379	0.021856	0.074513
H2	0.641683	0.127068	0.185992
H3	0.814558	0.205134	0.008157
H4	0.829274	0.493286	0.053787
H5	1.09792	0.631481	0.069999
H6	1.08677	0.662797	0.202849
H7	0.956038	0.763749	−0.102905
H8	0.851088	0.902165	−0.029750
H9	1.05007	0.665078	−0.041468
H10	0.839741	0.940549	0.101971
H11	0.695943	0.85815	0.286367
H12	0.702048	1.14472	0.335651
H13	0.983548	1.1249	0.211917
H14	0.988816	1.412	0.258502
H15	0.770266	1.39663	0.350689
H16	0.88238	1.54925	0.32877
H17	0.834324	0.595066	0.214581
H18	0.939867	0.87273	0.319648
H19	1.10035	0.65417	0.421796
H20	1.09149	0.68873	0.555949
H21	0.882318	0.869245	0.571177
H22	0.981145	0.798693	0.631175
O1	1.0632	0.61568	0.315492
O2	0.712066	0.75755	0.151205

(224)

Crystal data

Triclinic, P1	α = 91.4°
a = 17.6 Å	β = 115.3°
b = 9.2 Å	γ = 63.1°
c = 11.2 Å	V = 1436.54 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.448825	0.819302	0.594888
C2	0.527635	0.845963	0.644889
C3	0.515677	1.0008	0.669136
C4	0.42627	1.13133	0.647339
C5	0.348178	1.10133	0.597613
C6	0.358975	0.947214	0.570398
C7	0.425151	1.29126	0.679021
C8	0.372332	1.52693	0.784638
C9	0.289765	1.65143	0.784775
C10	0.288824	1.7986	0.829108
C11	0.372679	1.81564	0.872632
C12	0.455197	1.68502	0.870942
C13	0.455715	1.54466	0.828677
C14	0.20606	1.9305	0.829839
C15	0.206838	2.07094	0.872042
C16	0.290074	2.08708	0.915662
C17	0.371222	1.96172	0.915721
C18	0.201259	1.6354	0.735113
C19	0.139122	1.67184	0.597629
C20	0.055072	1.65602	0.550801
C21	0.034849	1.60451	0.641668
C22	0.095285	1.56742	0.782575
C23	0.179732	1.58373	0.83024
C24	0.074282	1.51489	0.87671
C25	0.134041	1.47935	1.01296
C26	0.217696	1.49497	1.0604
C27	0.240131	1.54564	0.971678
C28	0.125014	1.73611	0.371385
C29	0.178077	1.77713	0.314249
C30	0.130718	1.91503	0.210218
C31	0.180272	1.94585	0.15429
C32	0.278067	1.83757	0.20135
C33	0.32638	1.6998	0.304686
C34	0.276522	1.67049	0.360813
Cl1	0.232881	1.25629	0.561949
Cl2	0.009126	2.0552	0.15058
N1	0.376468	1.37773	0.747306
N2	0.161454	1.72681	0.508233
H1	0.316294	1.86196	0.15694
H2	0.141912	2.05458	0.074575
H3	0.402701	1.61483	0.34227
H4	0.314884	1.56265	0.441584
H5	0.519402	1.69719	0.904625
H6	0.519128	1.44616	0.827476
H7	0.289643	2.19874	0.948848
H8	0.142709	2.1706	0.871777
H9	0.435738	1.97279	0.948724
H10	0.141728	1.91909	0.796413
H11	0.008834	1.68437	0.443124
H12	−0.029540	1.59238	0.605262
H13	0.304506	1.55768	1.00918
H14	0.264808	1.46672	1.16827
H15	0.009670	1.50322	0.838771
H16	0.117259	1.43924	1.08436
H17	0.216133	1.7526	0.55216
H18	0.328556	1.34946	0.752373
H19	0.575598	1.02549	0.705075
H20	0.598016	0.746849	0.663762
H21	0.296531	0.929334	0.529776
H22	0.456854	0.699165	0.574229
O1	0.470757	1.33527	0.646133
O2	0.059661	1.70876	0.302204

(225)

Crystal data

Monoclinic, P21/c	c = 30.1 Å
a = 10.8 Å	β = 71.9°
b = 9.2 Å	V = 2834.72 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.921295	0.961235	0.951991
C2	0.939844	1.03872	0.910663
C3	0.848	1.14082	0.907299
C4	0.735813	1.16447	0.94503
C5	0.718369	1.08513	0.98611
C6	0.810466	0.984126	0.989945
C7	0.637999	1.27676	0.941167
C8	0.426105	1.29157	0.926095
C9	0.378042	1.2658	0.88911
C10	0.260118	1.33565	0.88882
C11	0.194887	1.43068	0.926412
C12	0.248619	1.45321	0.963248
C13	0.361196	1.38532	0.963446
C14	0.206295	1.31597	0.851833
C15	0.093432	1.38576	0.852298
C16	0.028557	1.47871	0.889643
C17	0.078589	1.50053	0.925841
C18	0.453527	1.17042	0.849986
C19	0.570588	1.22272	0.820041
C20	0.649795	1.13505	0.783403
C21	0.61256	0.995988	0.777169
C22	0.49488	0.936801	0.806774
C23	0.414643	1.02493	0.843578
C24	0.455402	0.792641	0.801036
C25	0.341737	0.736513	0.830513
C26	0.262705	0.822947	0.867211
C27	0.298046	0.963434	0.873601
C28	0.735567	1.40736	0.819033
C29	0.756329	1.5688	0.822219
C30	0.832292	1.64448	0.782811
C31	0.861019	1.7913	0.785774
C32	0.815497	1.86275	0.828583
C33	0.741306	1.78821	0.868133
C34	0.711948	1.64155	0.86499
Cl1	0.579454	1.11197	1.0338
Cl2	0.888483	1.55897	0.728662
N1	0.538696	1.21808	0.927949
N2	0.60978	1.36699	0.824549
H1	0.838791	1.97721	0.830811
H2	0.918726	1.84843	0.754677
H3	0.706956	1.84352	0.901621
H4	0.657213	1.58131	0.895998
H5	0.198207	1.52513	0.991851
H6	0.402477	1.4022	0.991563
H7	−0.060685	1.53298	0.889591
H8	0.053738	1.3693	0.823656
H9	0.029647	1.5723	0.954702
H10	0.255699	1.24454	0.823016
H11	0.74009	1.1799	0.760822
H12	0.673501	0.929222	0.748983
H13	0.236728	1.02937	0.90188
H14	0.173148	0.777955	0.890601
H15	0.517409	0.726943	0.772765
H16	0.312561	0.62573	0.825774
H17	0.539943	1.44343	0.836265
H18	0.550485	1.1146	0.915819
H19	0.861763	1.20203	0.87516
H20	1.02629	1.02066	0.881036
H21	0.794745	0.924549	1.02237
H22	0.993106	0.882038	0.954881
O1	0.648083	1.40607	0.948873
O2	0.825495	1.32096	0.811863

(226)

Crystal data

Triclinic, P1	α = 96.0°
a = 10.1 Å	β = 72.1°
b = 15.7 Å	γ = 80.5°
c = 9.4 Å	V = 1373.76 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.291782	0.618426	0.109769
C2	0.163094	0.59241	0.166133
C3	0.153246	0.528101	0.257538
C4	0.268775	0.487717	0.296251
C5	0.397395	0.515066	0.237518
C6	0.408863	0.579322	0.144751
C7	0.240445	0.419781	0.397941
C8	0.290498	0.361844	0.613914
C9	0.3567	0.274272	0.564307
C10	0.342196	0.215814	0.673516
C11	0.265245	0.249365	0.830366
C12	0.205428	0.340266	0.875467
C13	0.217274	0.395074	0.769719
C14	0.403794	0.124837	0.631245
C15	0.388347	0.070163	0.737997
C16	0.311619	0.103422	0.892662
C17	0.251739	0.191223	0.937625
C18	0.452784	0.240962	0.4051
C19	0.409664	0.190591	0.303786
C20	0.505092	0.151149	0.157451
C21	0.641458	0.164063	0.113126
C22	0.689837	0.216403	0.211123
C23	0.59487	0.254919	0.359865
C24	0.830658	0.230319	0.165743
C25	0.877718	0.279015	0.263258
C26	0.785196	0.315291	0.411712
C27	0.647639	0.303429	0.458861
C28	0.220401	0.106889	0.324101
C29	0.066444	0.113775	0.414501
C30	−0.026429	0.074351	0.358736
C31	−0.166123	0.079342	0.449751
C32	−0.215048	0.123142	0.598943
C33	−0.124651	0.162523	0.656994
C34	0.014235	0.157938	0.564958
Cl1	0.552021	0.469389	0.271114
Cl2	0.025880	0.020682	0.172339
N1	0.299114	0.422445	0.510252
N2	0.266695	0.18283	0.347652
H1	−0.324022	0.126295	0.669281
H2	−0.235591	0.048873	0.402353
H3	−0.161651	0.19651	0.77358
H4	0.085631	0.18721	0.611208
H5	0.1488	0.365803	0.995126
H6	0.168721	0.464492	0.802786
H7	0.300315	0.059400	0.975787
H8	0.435534	0.000638	0.702907
H9	0.192834	0.21766	1.05653
H10	0.462992	0.098639	0.51261
H11	0.467538	0.110911	0.083434
H12	0.714676	0.134296	0.000539
H13	0.5778	0.331042	0.573715
H14	0.823332	0.352598	0.489547
H15	0.901314	0.20117	0.051681
H16	0.986047	0.2891	0.227136
H17	0.195319	0.239225	0.402625
H18	0.358226	0.467775	0.516944
H19	0.054386	0.505867	0.300596
H20	0.070760	0.621997	0.139152
H21	0.510668	0.597763	0.100153
H22	0.301929	0.668567	0.037692
O1	0.163976	0.369119	0.382001
O2	0.296633	0.039144	0.244808

(227)

Crystal data

Monoclinic, C2/c	c = 30.4 Å
a = 10.7 Å	β = 75.1°
b = 18.5 Å	V = 5815.1 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.441318	0.798285	0.453619
C2	0.369147	0.748734	0.435918
C3	0.35128	0.679414	0.453719
C4	0.40293	0.657834	0.489573
C5	0.47625	0.708336	0.506539
C6	0.495448	0.777987	0.488625
C7	0.375582	0.580268	0.504003
C8	0.309437	0.501897	0.572953
C9	0.277593	0.503512	0.620342
C10	0.237975	0.438553	0.645348
C11	0.230677	0.372783	0.621607
C12	0.26366	0.374058	0.573537
C13	0.301814	0.436316	0.549547
C14	0.205129	0.436902	0.693622
C15	0.167172	0.37365	0.716852
C16	0.159996	0.308718	0.693253
C17	0.191203	0.308544	0.646592
C18	0.289319	0.571842	0.645
C19	0.406637	0.590729	0.653518
C20	0.419432	0.65646	0.676042
C21	0.315939	0.702016	0.689561
C22	0.194094	0.685103	0.681855
C23	0.18066	0.619101	0.659374
C24	0.086103	0.731683	0.695778
C25	−0.031028	0.71401	0.687892
C26	−0.044651	0.648706	0.665611
C27	0.058424	0.602469	0.651731
C28	0.639641	0.563618	0.626854
C29	0.735873	0.502703	0.617912
C30	0.7436	0.447481	0.648484
C31	0.840885	0.395467	0.637504
C32	0.931384	0.398115	0.595617
C33	0.926263	0.453207	0.564943
C34	0.830062	0.505292	0.576419
Cl1	0.551726	0.686875	0.549193
Cl2	0.635226	0.442239	0.702051
N1	0.345466	0.566988	0.549733
N2	0.512637	0.543508	0.640964
H1	1.00662	0.357214	0.5872
H2	0.84513	0.353599	0.662025
H3	0.997452	0.45578	0.532345
H4	0.825641	0.549608	0.553486
H5	0.25833	0.324077	0.555325
H6	0.326456	0.437125	0.512803
H7	0.129831	0.259137	0.71209
H8	0.142299	0.373581	0.753775
H9	0.186119	0.258902	0.628008
H10	0.209947	0.48666	0.712031
H11	0.512468	0.670091	0.681742
H12	0.326535	0.752259	0.706758
H13	0.047290	0.552202	0.634722
H14	−0.137508	0.634957	0.659467
H15	0.097773	0.781853	0.712897
H16	−0.113285	0.750123	0.698745
H17	0.491853	0.490452	0.639267
H18	0.349522	0.609795	0.570029
H19	0.297744	0.639305	0.439929
H20	0.327298	0.763991	0.408314
H21	0.55377	0.815554	0.502262
H22	0.456655	0.852749	0.439995
O1	0.375243	0.534399	0.475118
O2	0.676474	0.626136	0.62047

(228)

Crystal data

Monoclinic, A2/n	c = 25.7 Å
a = 20.8 Å	β = 77.1°
b = 10.9 Å	V = 5664.95 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.158426	0.469102	0.876018
C2	0.095026	0.471337	0.908539
C3	0.051045	0.562003	0.901157
C4	0.069145	0.653008	0.862208
C5	0.132984	0.648534	0.829789
C6	0.177307	0.556993	0.836387
C7	0.016758	0.745292	0.857855
C8	0.000952	0.961966	0.83768
C9	−0.000278	1.07844	0.859448
C10	−0.032455	1.17582	0.837413
C11	−0.063976	1.15053	0.794661
C12	−0.061842	1.02943	0.774286
C13	−0.029913	0.937909	0.794695
C14	−0.034334	1.29788	0.856825
C15	−0.066047	1.38907	0.835309
C16	−0.097349	1.36351	0.79317
C17	−0.096157	1.24636	0.773306
C18	0.031788	1.10708	0.904315
C19	−0.007630	1.12785	0.954824
C20	0.020334	1.16137	0.998301
C21	0.087294	1.17254	0.991354
C22	0.129929	1.15165	0.940889
C23	0.101774	1.11986	0.896902
C24	0.199386	1.16255	0.93288
C25	0.239963	1.1434	0.883476
C26	0.21232	1.1135	0.839716
C27	0.145034	1.10235	0.846188
C28	−0.122324	1.18368	0.995449
C29	−0.192959	1.13793	1.00862
C30	−0.223895	1.05744	0.979159
C31	−0.289684	1.02303	0.9978
C32	−0.325878	1.06806	1.04608
C33	−0.296519	1.14904	1.07566
C34	−0.231191	1.18329	1.05669
Cl1	0.159467	0.753006	0.77794
Cl2	−0.185187	0.997148	0.917045
N1	0.035703	0.865667	0.855787
N2	−0.076397	1.11098	0.963393
H1	−0.377028	1.04016	1.06018
H2	−0.312086	0.961137	0.973893
H3	−0.324408	1.1856	1.11329
H4	−0.207059	1.2475	1.07841
H5	−0.085448	1.01024	0.741448
H6	−0.028421	0.845503	0.778961
H7	−0.122217	1.43645	0.776544
H8	−0.066980	1.48176	0.850999
H9	−0.119956	1.22522	0.740756
H10	−0.010555	1.31902	0.889283
H11	−0.012326	1.17863	1.03676
H12	0.108578	1.19747	1.02487
H13	0.1241	1.08133	0.812075
H14	0.244413	1.0997	0.800545
H15	0.220073	1.18667	0.966818
H16	0.293186	1.15188	0.877924
H17	−0.092427	1.04343	0.942475
H18	0.080430	0.8854	0.863078
H19	0.000941	0.564278	0.925297
H20	0.079880	0.402384	0.939328
H21	0.226141	0.555183	0.810167
H22	0.193334	0.398349	0.881106
O1	−0.039125	0.71161	0.857315
O2	−0.107768	1.27646	1.01696

(229)

Crystal data

Triclinic, P1	α = 82.8°
a = 11.0 Å	β = 80.9°
b = 9.3 Å	γ = 69.6°
c = 15.2 Å	V = 1434.56 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.804254	0.978718	0.194981
C2	0.708593	1.11833	0.175541
C3	0.710304	1.25102	0.207236
C4	0.808028	1.24794	0.257203
C5	0.903725	1.10616	0.275908
C6	0.901354	0.972484	0.245453
C7	0.810388	1.39573	0.28551
C8	0.660374	1.64289	0.339208
C9	0.541857	1.75088	0.319076
C10	0.50836	1.90545	0.341153
C11	0.597682	1.94634	0.383292
C12	0.717592	1.83238	0.401654
C13	0.749117	1.68407	0.380579
C14	0.389725	2.02093	0.321465
C15	0.360829	2.16892	0.343144
C16	0.448714	2.20905	0.385437
C17	0.564639	2.09989	0.404899
C18	0.456515	1.70078	0.271422
C19	0.491333	1.66982	0.181749
C20	0.413611	1.61409	0.137882
C21	0.304674	1.58812	0.184119
C22	0.266451	1.61498	0.275579
C23	0.343981	1.67135	0.319981
C24	0.154963	1.5862	0.323943
C25	0.120846	1.61106	0.413021
C26	0.197734	1.66578	0.45735
C27	0.306293	1.69518	0.412271
C28	0.654643	1.68065	0.048184
C29	0.774135	1.72833	0.024108
C30	0.77535	1.85144	−0.038628
C31	0.887706	1.8912	−0.062568
C32	1.00059	1.8074	−0.023799
C33	1.00086	1.68543	0.039275
C34	0.887941	1.64686	0.063294
Cl1	1.02553	1.08934	0.340559
Cl2	0.635265	1.96072	−0.086893
N1	0.689781	1.48984	0.319889
N2	0.603368	1.69708	0.13631
H1	1.08817	1.83864	−0.042893
H2	0.885727	1.98768	−0.111084
H3	1.08829	1.62031	0.070260
H4	0.888499	1.55239	0.113287
H5	0.78532	1.86441	0.433486
H6	0.841119	1.59742	0.394091
H7	0.424451	2.32648	0.402262
H8	0.269556	2.25599	0.327566
H9	0.633233	2.12978	0.437105
H10	0.321913	1.9905	0.288936
H11	0.442517	1.59394	0.067843
H12	0.245692	1.54575	0.149922
H13	0.364548	1.73739	0.447038
H14	0.170711	1.68487	0.52792
H15	0.096933	1.54363	0.288982
H16	0.035185	1.5886	0.449555
H17	0.646254	1.74581	0.172512
H18	0.612376	1.45555	0.318768
H19	0.636567	1.36007	0.190332
H20	0.632859	1.12452	0.135762
H21	0.975929	0.864189	0.261794
H22	0.803919	0.873934	0.170963
O1	0.909882	1.42902	0.276784
O2	0.61204	1.63059	−0.005871

(230)

Crystal data

Triclinic, P1	α = 99.0°
a = 9.3 Å	β = 97.2°
b = 11.0 Å	γ = 69.8°
c = 15.2 Å	V = 1434.04 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.9812	0.302427	0.306076
C2	1.12085	0.207261	0.325337
C3	1.25299	0.209096	0.292874
C4	1.24931	0.306547	0.242372
C5	1.10756	0.401801	0.223907
C6	0.974412	0.399247	0.255084
C7	1.39681	0.308947	0.21344
C8	1.64391	0.158649	0.16034
C9	1.75044	0.040040	0.180669
C10	1.90533	0.006268	0.159029
C11	1.94765	0.095177	0.117093
C12	1.83489	0.215142	0.098528
C13	1.68633	0.247065	0.119185
C14	2.01978	−0.11231	0.178995
C15	2.16804	−0.141589	0.157724
C16	2.20954	−0.054142	0.115591
C17	2.10143	0.061756	0.095905
C18	1.6999	−0.044879	0.228648
C19	1.66823	−0.009472	0.318423
C20	1.61208	−0.086663	0.362719
C21	1.58622	−0.195737	0.316771
C22	1.6136	−0.234535	0.225224
C23	1.67035	−0.157468	0.1804
C24	1.58492	−0.346173	0.17716
C25	1.61022	−0.380863	0.087973
C26	1.66526	−0.304414	0.043215
C27	1.69458	−0.195738	0.087992
C28	1.68508	0.151377	0.452535
C29	1.73053	0.272038	0.47551
C30	1.85337	0.275793	0.537965
C31	1.89026	0.389547	0.561248
C32	1.80368	0.50142	0.522317
C33	1.6817	0.499324	0.459706
C34	1.64603	0.385019	0.436309
Cl1	1.09018	0.523286	0.158727
Cl2	1.96629	0.137263	0.586527
N1	1.49027	0.18859	0.178878
N2	1.69549	0.102694	0.363455
H1	1.83271	0.590088	0.540944
H2	1.98674	0.389442	0.609437
H3	1.61426	0.585973	0.428626
H4	1.55133	0.383823	0.386803
H5	1.86807	0.282524	0.066866
H6	1.6004	0.338982	0.105483
H7	2.32717	−0.078694	0.099084
H8	2.25427	−0.232827	0.173527
H9	2.13235	0.130056	0.063846
H10	1.98838	−0.179803	0.211437
H11	1.59209	−0.057546	0.432916
H12	1.54356	−0.25438	0.351275
H13	1.73707	−0.137837	0.052894
H14	1.68466	−0.33187	−0.027448
H15	1.54208	−0.403848	0.212445
H16	1.58782	−0.466634	0.051679
H17	1.74263	0.14629	0.326643
H18	1.45518	0.111419	0.17931
H19	1.36205	0.135642	0.309466
H20	1.12744	0.131712	0.365473
H21	0.866092	0.473455	0.238893
H22	0.87683	0.301948	0.330659
O1	1.43037	0.40823	0.221901
O2	1.64139	0.105875	0.508002

(231)

Crystal data

Orthorhombic, Pbca	c = 20.6 Å
a = 25.5 Å	V = 5619.72 Å^3
b = 10.7 Å

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.914802	0.233107	0.37085
C2	0.958081	0.158219	0.384601
C3	0.973657	0.141734	0.44841
C4	0.946555	0.197501	0.499919
C5	0.90331	0.272919	0.484871
C6	0.887638	0.291058	0.420875
C7	0.968883	0.169309	0.56593
C8	0.944119	0.106992	0.677142
C9	0.905877	0.039085	0.709968
C10	0.916074	−0.003393	0.774408
C11	0.965452	0.023408	0.803874
C12	1.00302	0.092730	0.768303
C13	0.99308	0.134132	0.706745
C14	0.878631	−0.072917	0.810326
C15	0.889601	−0.113307	0.872072
C16	0.938418	−0.086412	0.901191
C17	0.975492	−0.019493	0.867598
C18	0.854364	0.012674	0.6786
C19	0.810714	0.087656	0.690295
C20	0.761985	0.061382	0.659671
C21	0.757609	−0.037786	0.618139
C22	0.800731	−0.116756	0.604473
C23	0.849661	−0.091014	0.635137
C24	0.796537	−0.219761	0.561648
C25	0.838959	−0.295211	0.549322
C26	0.887436	−0.270321	0.579737
C27	0.892709	−0.171009	0.621487
C28	0.776845	0.261361	0.759466
C29	0.795755	0.362499	0.804592
C30	0.833668	0.453093	0.790605
C31	0.847157	0.543978	0.836039
C32	0.823088	0.544272	0.89645
C33	0.785104	0.455081	0.911263
C34	0.77147	0.365968	0.865381
Cl1	0.867699	0.35229	0.544289
Cl2	0.864714	0.458869	0.715344
N1	0.933132	0.150002	0.614409
N2	0.815473	0.189021	0.732894
H1	0.833937	0.615011	0.931774
H2	0.876287	0.61389	0.823514
H3	0.766023	0.455429	0.958293
H4	0.741192	0.297188	0.875302
H5	1.04052	0.11374	0.790883
H6	1.0221	0.186122	0.679662
H7	0.946529	−0.11891	0.950049
H8	0.860454	−0.166651	0.898746
H9	1.01327	0.001669	0.889447
H10	0.841099	−0.094362	0.788087
H11	0.72873	0.1205	0.670596
H12	0.720171	−0.056797	0.594925
H13	0.930099	−0.152922	0.644851
H14	0.920894	−0.330431	0.57008
H15	0.758914	−0.237909	0.538686
H16	0.83535	−0.374005	0.516378
H17	0.852769	0.208887	0.746115
H18	0.894954	0.146519	0.601238
H19	1.00782	0.085838	0.460465
H20	0.979686	0.113174	0.345735
H21	0.854314	0.35115	0.410919
H22	0.902187	0.24739	0.321126
O1	1.01617	0.156722	0.572561
O2	0.729875	0.243845	0.752468

(232)

Crystal data

Triclinic, P1	α = 70.4°
a = 12.0 Å	β = 93.5°
b = 10.6 Å	γ = 64.6°
c = 13.3 Å	V = 1392.85 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.324562	0.613316	0.022417
C2	0.228818	0.58129	0.055919
C3	0.163525	0.545326	−0.010059
C4	0.194006	0.53629	−0.108574
C5	0.290464	0.568846	−0.140673
C6	0.35484	0.608153	−0.076030
C7	0.113572	0.495995	−0.169642
C8	0.097004	0.350836	−0.270654
C9	0.137234	0.197008	−0.242713
C10	0.067022	0.152306	−0.300829
C11	−0.045564	0.267641	−0.384293
C12	−0.085220	0.423717	−0.407063
C13	−0.016134	0.465056	−0.351866
C14	0.104274	−0.003273	−0.277933
C15	0.034850	−0.042579	−0.33565
C16	−0.075705	0.071586	−0.418837
C17	−0.114887	0.223212	−0.442098
C18	0.252477	0.080026	−0.152095
C19	0.368875	0.005722	−0.173494
C20	0.476617	−0.109289	−0.087038
C21	0.46836	−0.149167	0.020619
C22	0.352378	−0.074272	0.047313
C23	0.243529	0.042296	−0.039643
C24	0.342051	−0.11209	0.158223
C25	0.229112	−0.037805	0.182796
C26	0.121526	0.077961	0.097028
C27	0.128311	0.117013	−0.011390
C28	0.37211	0.173535	−0.353695
C29	0.370871	0.186402	−0.470107
C30	0.431629	0.254855	−0.537582
C31	0.417343	0.276144	−0.647991
C32	0.339722	0.232412	−0.69313
C33	0.276682	0.166757	−0.628042
C34	0.292274	0.144457	−0.517552
Cl1	0.331752	0.567385	−0.263923
Cl2	0.531826	0.308603	−0.485311
N1	0.168924	0.397057	−0.217966
N2	0.382434	0.038147	−0.283568
H1	0.328471	0.250573	−0.7796
H2	0.467195	0.327241	−0.697818
H3	0.214616	0.134315	−0.663166
H4	0.240293	0.097504	−0.467108
H5	−0.17154	0.510762	−0.470126
H6	−0.045543	0.584	−0.369256
H7	−0.129879	0.039202	−0.463822
H8	0.064841	−0.162433	−0.316682
H9	−0.200349	0.312053	−0.505574
H10	0.188463	−0.091597	−0.21309
H11	0.56596	−0.163836	−0.107986
H12	0.551221	−0.237592	0.086890
H13	0.045428	0.207342	−0.076693
H14	0.032544	0.137055	0.116909
H15	0.425663	−0.201048	0.223619
H16	0.222328	−0.067563	0.268152
H17	0.412624	−0.048544	−0.308792
H18	0.261982	0.352749	−0.218903
H19	0.086518	0.523344	0.012461
H20	0.20433	0.585977	0.132526
H21	0.427998	0.634803	−0.103939
H22	0.375778	0.643075	0.072648
O1	0.000839	0.548944	−0.170147
O2	0.357058	0.27825	−0.326697

(233)

Crystal data

Monoclinic, P21/n	c = 10.8 Å
a = 18.5 Å	β = 81.7°
b = 14.0 Å	V = 2787.47 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.961051	0.242941	0.676036
C2	1.00944	0.178701	0.717599
C3	1.07934	0.169927	0.652715
C4	1.10234	0.223164	0.54479
C5	1.05274	0.287729	0.504627
C6	0.982772	0.297441	0.570178
C7	1.17781	0.207929	0.476679
C8	1.30171	0.160058	0.505364
C9	1.35734	0.190693	0.569106
C10	1.43076	0.163767	0.525461
C11	1.44584	0.106761	0.415738
C12	1.38725	0.078468	0.35308
C13	1.31678	0.103826	0.395912
C14	1.4896	0.19254	0.587144
C15	1.55982	0.165809	0.542439
C16	1.57472	0.10918	0.434168
C17	1.5188	0.080451	0.372306
C18	1.33765	0.253729	0.679682
C19	1.32955	0.351762	0.665822
C20	1.30445	0.409768	0.770672
C21	1.28829	0.369887	0.886452
C22	1.29589	0.270788	0.905702
C23	1.32038	0.211958	0.800615
C24	1.27939	0.228754	1.02509
C25	1.2865	0.132185	1.04107
C26	1.31054	0.073662	0.937358
C27	1.32695	0.112297	0.820259
C28	1.36771	0.485259	0.521331
C29	1.3928	0.506646	0.385835
C30	1.36111	0.474934	0.283524
C31	1.39141	0.499604	0.162592
C32	1.45431	0.554618	0.142321
C33	1.48692	0.586158	0.242843
C34	1.45598	0.562446	0.362962
Cl1	1.07555	0.36096	0.37622
Cl2	1.28239	0.40582	0.300428
N1	1.2288	0.182208	0.551633
N2	1.34792	0.392392	0.54755
H1	1.47763	0.572909	0.047654
H2	1.3651	0.475167	0.085242
H3	1.53609	0.629186	0.227645
H4	1.47947	0.587471	0.443139
H5	1.39911	0.035353	0.269313
H6	1.27242	0.082390	0.347257
H7	1.63049	0.088532	0.39996
H8	1.60431	0.188393	0.590817
H9	1.52976	0.036987	0.288688
H10	1.47819	0.236087	0.670485
H11	1.29953	0.485781	0.757189
H12	1.26904	0.415085	0.965831
H13	1.34582	0.066767	0.741173
H14	1.31628	−0.002686	0.950319
H15	1.26089	0.274667	1.10413
H16	1.27376	0.100681	1.1331
H17	1.35474	0.34554	0.475896
H18	1.21891	0.201322	0.642358
H19	1.11665	0.11828	0.683433
H20	0.99294	0.135584	0.799949
H21	0.945817	0.348426	0.537358
H22	0.906207	0.251	0.725736
O1	1.19161	0.212871	0.363661
O2	1.37148	0.54666	0.599938

(234)

Crystal data

Triclinic, P1	α = 72.4°
a = 13.5 Å	β = 80.9°
b = 12.0 Å	γ = 71.0°
c = 9.8 Å	V = 1426.5 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.781407	0.677165	0.499021
C2	0.727315	0.741052	0.598976
C3	0.743277	0.687711	0.743494
C4	0.812749	0.570485	0.792132
C5	0.866752	0.50816	0.689591
C6	0.851762	0.561175	0.54404
C7	0.823598	0.522415	0.950937
C8	0.844523	0.337774	1.15471
C9	0.803347	0.241717	1.22591
C10	0.833691	0.171512	1.36775
C11	0.906623	0.199821	1.43222
C12	0.947164	0.297776	1.35386
C13	0.917427	0.365306	1.2194
C14	0.792005	0.074789	1.4485
C15	0.821659	0.009681	1.5847
C16	0.894494	0.037347	1.64754
C17	0.935898	0.130809	1.57243
C18	0.724395	0.213784	1.16187
C19	0.620212	0.286186	1.16096
C20	0.544276	0.25788	1.10334
C21	0.572716	0.157341	1.05052
C22	0.676716	0.078825	1.05255
C23	0.753406	0.107141	1.10976
C24	0.706166	−0.026179	0.999677
C25	0.807626	−0.100886	1.00215
C26	0.883943	−0.072726	1.05763
C27	0.857796	0.028530	1.10964
C28	0.499874	0.478898	1.21524
C29	0.510083	0.582884	1.26304
C30	0.435336	0.6435	1.35331
C31	0.44682	0.744013	1.38569
C32	0.532793	0.786203	1.32679
C33	0.607853	0.727563	1.23633
C34	0.596126	0.62674	1.20536
Cl1	0.958386	0.363765	0.737438
Cl2	0.327837	0.593028	1.43232
N1	0.818237	0.405678	1.01381
N2	0.59206	0.384852	1.2221
H1	0.540818	0.864927	1.3525
H2	0.388216	0.788227	1.45742
H3	0.675682	0.758786	1.18981
H4	0.654809	0.582044	1.13416
H5	1.00321	0.319147	1.40239
H6	0.948262	0.440583	1.16137
H7	0.91733	−0.015044	1.75515
H8	0.788535	−0.063816	1.64462
H9	0.991714	0.153648	1.61967
H10	0.735773	0.052771	1.40145
H11	0.464452	0.316896	1.10386
H12	0.514048	0.136145	1.00693
H13	0.917267	0.049269	1.1518
H14	0.964276	−0.131696	1.059
H15	0.646515	−0.046345	0.956857
H16	0.82944	−0.181267	0.96142
H17	0.649826	0.391429	1.27045
H18	0.795295	0.363397	0.954843
H19	0.702606	0.736474	0.823005
H20	0.672548	0.831902	0.564497
H21	0.895731	0.511015	0.467332
H22	0.769683	0.717711	0.385481
O1	0.832715	0.589802	1.01763
O2	0.419925	0.482606	1.16987

(235)

Crystal data

Triclinic, P1	α = 100.9°
a = 12.8 Å	β = 69.8°
b = 11.7 Å	γ = 92.3°
c = 10.2 Å	V = 1411.77 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.763844	0.375626	0.510115
C2	0.66367	0.439035	0.558946
C3	0.582254	0.425432	0.686066
C4	0.59985	0.350283	0.767655
C5	0.701479	0.287712	0.71717
C6	0.782711	0.299331	0.588924
C7	0.51553	0.343588	0.911227
C8	0.33288	0.256008	1.01443
C9	0.271802	0.160306	0.982935
C10	0.184971	0.120963	1.09489
C11	0.164845	0.17726	1.23813
C12	0.230516	0.272822	1.26492
C13	0.311809	0.312062	1.15702
C14	0.116857	0.026820	1.06902
C15	0.034422	−0.009779	1.17889
C16	0.015316	0.045597	1.32045
C17	0.079362	0.137255	1.34893
C18	0.29064	0.10538	0.832734
C19	0.256375	0.161527	0.74644
C20	0.279231	0.113475	0.601301
C21	0.33532	0.008995	0.54307
C22	0.371269	−0.053006	0.626728
C23	0.349413	−0.004244	0.772601
C24	0.429366	−0.161421	0.568721
C25	0.465449	−0.219218	0.650752
C26	0.4452	−0.170451	0.794569
C27	0.388718	−0.065610	0.854053
C28	0.235555	0.367235	0.758713
C29	0.16185	0.474817	0.812172
C30	0.054584	0.482894	0.80611
C31	−0.003258	0.589223	0.845925
C32	0.045970	0.689259	0.891923
C33	0.153477	0.683571	0.896167
C34	0.210855	0.577513	0.854369
Cl1	0.727865	0.190119	0.811174
Cl2	−0.011608	0.361586	0.746202
N1	0.417116	0.295614	0.904094
N2	0.192697	0.267471	0.802108
H1	0.000317	0.771825	0.923283
H2	−0.086107	0.592639	0.83956
H3	0.192761	0.761664	0.93066
H4	0.295505	0.571537	0.854206
H5	0.2151	0.316113	1.37386
H6	0.36255	0.384406	1.17811
H7	−0.050036	0.015665	1.40628
H8	−0.016568	−0.082089	1.1566
H9	0.065305	0.180967	1.45743
H10	0.13097	−0.016666	0.960605
H11	0.250773	0.161363	0.538422
H12	0.352609	−0.027886	0.431756
H13	0.37383	−0.028232	0.964543
H14	0.474817	−0.21605	0.858633
H15	0.445268	−0.197798	0.457527
H16	0.510117	−0.302217	0.605048
H17	0.116842	0.269826	0.878119
H18	0.415315	0.26805	0.804861
H19	0.502713	0.472184	0.721901
H20	0.648014	0.498114	0.497559
H21	0.860014	0.248497	0.551959
H22	0.827734	0.384978	0.410461
O1	0.536249	0.375439	1.01969
O2	0.332026	0.37182	0.679122

(236)

Crystal data

Monoclinic, C2/c	c = 17.4 Å
a = 22.7 Å	β = 100.2°
b = 14.7 Å	V = 5717.83 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.293816	0.780932	0.376042
C2	0.274778	0.692173	0.383833
C3	0.291216	0.647185	0.454604
C4	0.326429	0.689277	0.519183
C5	0.345125	0.778865	0.510009
C6	0.329021	0.824072	0.438988
C7	0.343723	0.638501	0.595036
C8	0.374004	0.48047	0.638223
C9	0.372238	0.390767	0.612641
C10	0.388852	0.319245	0.667763
C11	0.407311	0.340537	0.748553
C12	0.409165	0.432854	0.771556
C13	0.393305	0.501226	0.718575
C14	0.387195	0.226471	0.645116
C15	0.402892	0.159039	0.699544
C16	0.421202	0.180408	0.779372
C17	0.423301	0.269483	0.80312
C18	0.354687	0.368763	0.527966
C19	0.294868	0.363	0.493445
C20	0.278045	0.341994	0.412858
C21	0.320921	0.325999	0.368272
C22	0.382576	0.329681	0.400867
C23	0.399786	0.350914	0.481856
C24	0.427307	0.313006	0.355283
C25	0.486838	0.317294	0.387991
C26	0.503989	0.338675	0.467983
C27	0.461644	0.355086	0.513821
C28	0.198164	0.422141	0.515684
C29	0.15365	0.422687	0.570555
C30	0.165667	0.432087	0.652117
C31	0.119538	0.433204	0.695375
C32	0.060553	0.424879	0.657836
C33	0.047479	0.416891	0.576784
C34	0.093653	0.41684	0.534198
Cl1	0.391055	0.836992	0.584334
Cl2	0.237916	0.446661	0.704292
N1	0.357281	0.549017	0.583073
N2	0.250347	0.375877	0.53948
H1	0.024934	0.42554	0.692101
H2	0.130431	0.441341	0.75833
H3	0.001477	0.411355	0.546826
H4	0.084605	0.412748	0.47084
H5	0.423738	0.449492	0.832923
H6	0.394169	0.571661	0.736484
H7	0.43355	0.126379	0.821702
H8	0.401258	0.088501	0.680923
H9	0.437288	0.286971	0.86442
H10	0.37336	0.209228	0.58384
H11	0.231005	0.339493	0.387547
H12	0.307821	0.309678	0.306613
H13	0.475146	0.371465	0.575312
H14	0.551137	0.342203	0.493551
H15	0.413553	0.296793	0.293685
H16	0.520799	0.304403	0.35249
H17	0.26191	0.359884	0.596779
H18	0.354062	0.52877	0.526908
H19	0.273885	0.579122	0.460319
H20	0.246733	0.657918	0.335463
H21	0.344646	0.893037	0.433712
H22	0.281383	0.81703	0.321065
O1	0.346625	0.67369	0.658948
O2	0.184941	0.456399	0.450755

(237)

Crystal data

Triclinic, P1	α = 91.0°
a = 10.0 Å	β = 63.8°
b = 14.8 Å	γ = 94.5°
c = 10.6 Å	V = 1411.99 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.519781	0.703886	0.144469
C2	0.376939	0.66353	0.224376
C3	0.25571	0.695275	0.212957
C4	0.274681	0.7661	0.119593
C5	0.41968	0.805506	0.039348
C6	0.541138	0.774891	0.052226
C7	0.141165	0.798222	0.108695
C8	−0.120787	0.831192	0.271357
C9	−0.231904	0.813468	0.407415
C10	−0.378292	0.840567	0.447069
C11	−0.409265	0.885882	0.346666
C12	−0.292481	0.903134	0.210428
C13	−0.151563	0.877242	0.172549
C14	−0.49574	0.823594	0.583582
C15	−0.636094	0.850091	0.618332
C16	−0.666538	0.894891	0.518958
C17	−0.555161	0.912287	0.386099
C18	−0.191153	0.766968	0.507409
C19	−0.177354	0.67424	0.498949
C20	−0.122458	0.629755	0.58123
C21	−0.082546	0.678624	0.671393
C22	−0.095398	0.773223	0.684958
C23	−0.149604	0.818374	0.601255
C24	−0.054111	0.824155	0.777839
C25	−0.064947	0.91603	0.787658
C26	−0.117451	0.960842	0.704269
C27	−0.158762	0.913411	0.613332
C28	−0.156094	0.554837	0.326942
C29	−0.237845	0.516762	0.245481
C30	−0.194882	0.543872	0.10715
C31	−0.271384	0.507294	0.033742
C32	−0.392221	0.443735	0.099068
C33	−0.437545	0.417035	0.237529
C34	−0.360944	0.454013	0.310301
Cl1	0.454811	0.896303	−0.074808
Cl2	−0.047328	0.624916	0.025174
N1	0.022346	0.805574	0.238018
N2	−0.225168	0.624616	0.410444
H1	−0.451402	0.415379	0.041309
H2	−0.235927	0.529221	−0.073700
H3	−0.532438	0.367816	0.288827
H4	−0.395504	0.433835	0.418493
H5	−0.316021	0.938163	0.134436
H6	−0.062789	0.88973	0.068036
H7	−0.778011	0.915506	0.547998
H8	−0.724573	0.836583	0.723333
H9	−0.577324	0.946752	0.308748
H10	−0.472789	0.78942	0.66056
H11	−0.111464	0.557571	0.570269
H12	−0.040310	0.644655	0.734604
H13	−0.199208	0.948185	0.549564
H14	−0.125286	1.03359	0.712177
H15	−0.013217	0.789006	0.841116
H16	−0.032886	0.954471	0.859158
H17	−0.302226	0.652777	0.389637
H18	0.038898	0.788683	0.321302
H19	0.145591	0.660672	0.271997
H20	0.359163	0.607289	0.295417
H21	0.651751	0.807414	−0.010231
H22	0.615435	0.680096	0.152961
O1	0.140073	0.815567	−0.002191
O2	−0.043307	0.525144	0.320728

(238)

Crystal data

Monoclinic, P21/n	c = 12.4 Å
a = 11.5 Å	β = 92.9°
b = 19.6 Å	V = 2797.91 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.460563	0.346432	0.293386
C2	0.482111	0.374697	0.394851
C3	0.416834	0.353613	0.47984
C4	0.329391	0.304162	0.465437
C5	0.307966	0.276863	0.36214
C6	0.373071	0.297973	0.276878
C7	0.266934	0.279506	0.561148
C8	0.205322	0.315333	0.73919
C9	0.146539	0.364856	0.794748
C10	0.113429	0.351807	0.901987
C11	0.142141	0.288088	0.951683
C12	0.204109	0.239522	0.892769
C13	0.235761	0.252496	0.790417
C14	0.052488	0.400596	0.961943
C15	0.021850	0.386817	1.06506
C16	0.050468	0.323724	1.11388
C17	0.109364	0.275446	1.05791
C18	0.119009	0.432588	0.745772
C19	0.201661	0.483916	0.756849
C20	0.182072	0.549199	0.711413
C21	0.078449	0.563554	0.656792
C22	−0.010375	0.513552	0.645391
C23	0.009873	0.447424	0.690342
C24	−0.118832	0.527403	0.590259
C25	−0.203604	0.478151	0.579564
C26	−0.183412	0.412646	0.62357
C27	−0.079240	0.397595	0.677613
C28	0.410446	0.464068	0.765968
C29	0.520751	0.457952	0.83642
C30	0.535817	0.423633	0.934835
C31	0.643588	0.42344	0.991717
C32	0.737529	0.458223	0.951744
C33	0.724507	0.492567	0.854031
C34	0.617313	0.491812	0.79733
Cl1	0.197429	0.218229	0.33344
Cl2	0.42414	0.376995	0.990014
N1	0.244718	0.328774	0.63628
N2	0.309126	0.472026	0.816246
H1	0.820969	0.457988	0.99701
H2	0.652889	0.395644	1.06698
H3	0.797652	0.519581	0.822001
H4	0.605106	0.517132	0.720069
H5	0.227776	0.191222	0.930674
H6	0.282433	0.214742	0.74623
H7	0.025793	0.313497	1.1954
H8	−0.025108	0.424839	1.1093
H9	0.131938	0.226573	1.0945
H10	0.029129	0.449159	0.924984
H11	0.250402	0.587246	0.72132
H12	0.062885	0.6137	0.621886
H13	−0.063401	0.347188	0.711204
H14	−0.250742	0.37388	0.614396
H15	−0.133567	0.577902	0.556318
H16	−0.286354	0.489382	0.536987
H17	0.307411	0.461218	0.895505
H18	0.25683	0.378314	0.616952
H19	0.434859	0.375805	0.558849
H20	0.549631	0.412928	0.408437
H21	0.354113	0.276239	0.197795
H22	0.511069	0.36226	0.226251
O1	0.241179	0.219734	0.571794
O2	0.414807	0.466233	0.667755

(239)

Crystal data

Monoclinic, P21/c	c = 22.7 Å
a = 12.3 Å	β = 101.8°
b = 10.5 Å	V = 2891.22 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.680562	0.299259	0.605192
C2	0.577394	0.318948	0.56812
C3	0.52549	0.43593	0.568686
C4	0.575806	0.534039	0.605937
C5	0.679813	0.513073	0.642431
C6	0.731794	0.395882	0.642525
C7	0.519136	0.661266	0.600021
C8	0.341811	0.75771	0.611944
C9	0.27301	0.763061	0.653408
C10	0.193732	0.863087	0.649456
C11	0.183997	0.954053	0.602085
C12	0.255193	0.94383	0.56073
C13	0.332156	0.848989	0.565225
C14	0.124117	0.876065	0.691712
C15	0.047939	0.972722	0.686567
C16	0.037250	1.06132	0.63906
C17	0.104372	1.05209	0.597935
C18	0.283888	0.664452	0.701464
C19	0.205473	0.567622	0.696902
C20	0.216442	0.470276	0.740913
C21	0.305643	0.470554	0.787985
C22	0.388453	0.56534	0.794116
C23	0.377735	0.663924	0.750137
C24	0.481306	0.56445	0.842443
C25	0.560789	0.657144	0.847574
C26	0.549977	0.7552	0.804401
C27	0.460794	0.758941	0.75703
C28	0.026994	0.490053	0.632997
C29	−0.059813	0.544614	0.583005
C30	−0.116064	0.474377	0.533877
C31	−0.198915	0.529383	0.490636
C32	−0.227616	0.655806	0.496198
C33	−0.17311	0.727452	0.544733
C34	−0.089922	0.672002	0.587475
Cl1	0.745217	0.631567	0.689778
Cl2	−0.081810	0.31708	0.523873
N1	0.416733	0.657073	0.615003
N2	0.1174	0.568904	0.647204
H1	−0.292617	0.697884	0.462349
H2	−0.240042	0.472497	0.452804
H3	−0.194864	0.826215	0.549493
H4	−0.048267	0.727957	0.625649
H5	0.247924	1.01309	0.524658
H6	0.387476	0.842975	0.534013
H7	−0.023292	1.13716	0.635535
H8	−0.003996	0.981566	0.71961
H9	0.097719	1.1205	0.561522
H10	0.132927	0.809068	0.728742
H11	0.154219	0.396517	0.73571
H12	0.314085	0.395581	0.821512
H13	0.453075	0.835169	0.724271
H14	0.612843	0.828609	0.808671
H15	0.488361	0.488596	0.875476
H16	0.631842	0.655498	0.884725
H17	0.11777	0.642918	0.618902
H18	0.40299	0.582368	0.640504
H19	0.445061	0.452738	0.539882
H20	0.537567	0.243702	0.53885
H21	0.811962	0.381274	0.671799
H22	0.721825	0.208211	0.60529
O1	0.558256	0.754649	0.580852
O2	0.014802	0.39134	0.658672

(240)

Crystal data

Monoclinic, P21/a	c = 11.0 Å
a = 21.2 Å	β = 75.5°
b = 12.3 Å	V = 2770.04 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.125059	0.657116	0.586634
C2	0.06757	0.715199	0.630816
C3	0.035478	0.758082	0.545769
C4	0.059750	0.742883	0.416294
C5	0.117422	0.683744	0.373621
C6	0.150101	0.641482	0.458247
C7	0.021755	0.787842	0.329355
C8	−0.026500	0.956092	0.272999
C9	−0.091576	0.938619	0.279113
C10	−0.121234	0.99983	0.197107
C11	−0.084140	1.0803	0.115906
C12	−0.018097	1.09686	0.116082
C13	0.010226	1.03529	0.191602
C14	−0.187025	0.983441	0.194031
C15	−0.214356	1.04364	0.114946
C16	−0.17773	1.12368	0.035587
C17	−0.113931	1.14142	0.036239
C18	−0.131806	0.860006	0.369299
C19	−0.146755	0.758381	0.330028
C20	−0.189137	0.686688	0.413068
C21	−0.216131	0.71633	0.534821
C22	−0.202263	0.819303	0.58014
C23	−0.160008	0.892168	0.496509
C24	−0.229708	0.851948	0.705846
C25	−0.216513	0.95257	0.748113
C26	−0.175169	1.02518	0.665452
C27	−0.14765	0.995729	0.543037
C28	−0.159299	0.696565	0.129514
C29	−0.125749	0.658505	−0.000740
C30	−0.092177	0.559943	−0.025735
C31	−0.065591	0.525978	−0.148834
C32	−0.072601	0.59102	−0.248139
C33	−0.106643	0.688964	−0.224844
C34	−0.133529	0.721555	−0.101817
Cl1	0.151558	0.664941	0.214224
Cl2	−0.083499	0.475295	0.096200
N1	0.006566	0.895886	0.348575
N2	−0.119968	0.723742	0.20521
H1	−0.051654	0.564467	−0.344008
H2	−0.039931	0.448858	−0.165693
H3	−0.112524	0.739408	−0.302409
H4	−0.161083	0.796796	−0.081626
H5	0.010047	1.15787	0.053851
H6	0.061377	1.04532	0.189495
H7	−0.200077	1.17082	−0.026110
H8	−0.264667	1.02914	0.113493
H9	−0.085094	1.20249	−0.024880
H10	−0.21545	0.921014	0.253121
H11	−0.199501	0.608206	0.377193
H12	−0.248547	0.661043	0.598369
H13	−0.116278	1.05238	0.479761
H14	−0.165219	1.1051	0.698804
H15	−0.261768	0.795476	0.76841
H16	−0.238004	0.976636	0.844703
H17	−0.070632	0.722272	0.175303
H18	0.033581	0.938631	0.395652
H19	−0.009789	0.802767	0.578991
H20	0.047683	0.726969	0.730981
H21	0.195074	0.596858	0.422705
H22	0.150752	0.623453	0.651992
O1	0.004208	0.731046	0.252922
O2	−0.21855	0.70567	0.160682

(241)

Crystal data

Triclinic, P1	α = 65.2°
a = 10.5 Å	β = 92.7°
b = 13.2 Å	γ = 82.4°
c = 11.4 Å	V = 1407.54 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.62356	0.704461	0.284831
C2	0.631856	0.703238	0.163628
C3	0.524563	0.688041	0.099963
C4	0.407435	0.675438	0.154954
C5	0.400723	0.6776	0.276601
C6	0.508399	0.691425	0.341478
C7	0.294351	0.662615	0.079175
C8	0.237616	0.56874	−0.056816
C9	0.205475	0.647064	−0.185695
C10	0.115441	0.625635	−0.267208
C11	0.063424	0.523065	−0.215193
C12	0.10133	0.444983	−0.083357
C13	0.186061	0.467405	−0.005266
C14	0.076841	0.702877	−0.39934
C15	−0.009274	0.679839	−0.475968
C16	−0.060825	0.578558	−0.424549
C17	−0.025117	0.501974	−0.297039
C18	0.267611	0.750151	−0.23638
C19	0.209099	0.852774	−0.241753
C20	0.274405	0.947534	−0.288485
C21	0.39554	0.938727	−0.326534
C22	0.460033	0.835523	−0.320771
C23	0.395189	0.740158	−0.274991
C24	0.58611	0.824815	−0.358618
C25	0.647111	0.723892	−0.352276
C26	0.583147	0.629457	−0.308025
C27	0.460681	0.637304	−0.270526
C28	0.001515	0.961255	−0.236372
C29	−0.104863	0.957208	−0.151141
C30	−0.231423	1.0151	−0.202325
C31	−0.324425	1.0191	−0.120224
C32	−0.291787	0.966993	0.014313
C33	−0.166559	0.909907	0.066923
C34	−0.074215	0.905245	−0.015403
Cl1	0.260914	0.658562	0.353934
Cl2	−0.280579	1.07913	−0.368987
N1	0.326404	0.58804	0.027184
N2	0.087706	0.862351	−0.196608
H1	−0.36489	0.971227	0.077522
H2	−0.422016	1.06318	−0.162696
H3	−0.140093	0.869245	0.171795
H4	0.023890	0.861329	0.025947
H5	0.061038	0.367316	−0.044543
H6	0.213661	0.409105	0.096567
H7	−0.128985	0.561552	−0.486272
H8	−0.038292	0.740079	−0.576876
H9	−0.064480	0.423867	−0.256759
H10	0.116214	0.780867	−0.438757
H11	0.225701	1.02692	−0.293891
H12	0.444294	1.01182	−0.361119
H13	0.412096	0.56424	−0.23817
H14	0.630855	0.549883	−0.304163
H15	0.63374	0.898604	−0.39319
H16	0.743823	0.716678	−0.381688
H17	0.071809	0.793299	−0.118217
H18	0.414045	0.537958	0.057713
H19	0.52926	0.689468	0.003969
H20	0.721227	0.714291	0.118577
H21	0.501065	0.691601	0.436266
H22	0.706751	0.715852	0.335951
O1	0.184538	0.71398	0.064837
O2	0.012526	1.04856	−0.329279

(242)

Crystal data

Monoclinic, P21/n	c = 9.7 Å
a = 12.4 Å	β = 77.3°
b = 23.7 Å	V = 2763.07 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.604746	0.991462	0.747208
C2	0.518754	0.954109	0.800635
C3	0.485759	0.9153	0.710691
C4	0.535333	0.913617	0.56608
C5	0.621452	0.951628	0.515047
C6	0.656703	0.990105	0.604556
C7	0.49468	0.869259	0.478563
C8	0.444109	0.851497	0.25057
C9	0.357912	0.812694	0.271558
C10	0.347616	0.77668	0.156174
C11	0.422183	0.782929	0.021588
C12	0.505725	0.824813	0.004564
C13	0.516915	0.857948	0.116338
C14	0.263629	0.734931	0.170688
C15	0.254899	0.701005	0.058548
C16	0.328968	0.707181	−0.074167
C17	0.410711	0.747433	−0.09205
C18	0.271424	0.809995	0.406519
C19	0.269863	0.768878	0.509229
C20	0.180286	0.765734	0.629356
C21	0.093807	0.802875	0.64466
C22	0.090889	0.845165	0.542308
C23	0.180469	0.848609	0.420972
C24	0.001065	0.88341	0.556942
C25	−0.001647	0.92363	0.455692
C26	0.086092	0.926878	0.334878
C27	0.174621	0.890493	0.317954
C28	0.352871	0.676246	0.538199
C29	0.459812	0.644207	0.492872
C30	0.460388	0.589427	0.437873
C31	0.559673	0.55976	0.397338
C32	0.659059	0.584171	0.41123
C33	0.660012	0.638676	0.464113
C34	0.561022	0.668332	0.503363
Cl1	0.692532	0.951365	0.337544
Cl2	0.341104	0.556559	0.411351
N1	0.462566	0.887651	0.360401
N2	0.35884	0.731228	0.494317
H1	0.735738	0.560443	0.379824
H2	0.558143	0.517585	0.354307
H3	0.737327	0.658108	0.474818
H4	0.561209	0.710869	0.545484
H5	0.561932	0.829841	−0.098175
H6	0.582824	0.889101	0.104507
H7	0.321039	0.680039	−0.161845
H8	0.190443	0.669043	0.072277
H9	0.468196	0.752667	−0.193813
H10	0.206234	0.729928	0.272291
H11	0.181548	0.732839	0.706445
H12	0.025542	0.800141	0.736951
H13	0.24107	0.893365	0.223975
H14	0.083517	0.95841	0.254167
H15	−0.066189	0.880101	0.650288
H16	−0.071054	0.952702	0.467869
H17	0.432865	0.747188	0.443539
H18	0.482946	0.927935	0.332101
H19	0.420339	0.885077	0.750724
H20	0.478155	0.954882	0.912132
H21	0.724769	1.01843	0.561797
H22	0.632112	1.02171	0.816612
O1	0.490453	0.820133	0.517349
O2	0.268612	0.653882	0.605131

(243)

Crystal data

Triclinic, P1	α = 94.9°
a = 8.8 Å	β = 82.3°
b = 17.4 Å	γ = 87.3°
c = 9.1 Å	V = 1382.37 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.501928	0.442946	0.227869
C2	0.528167	0.377204	0.299323
C3	0.444585	0.369145	0.436253
C4	0.331847	0.424924	0.50594
C5	0.307676	0.490932	0.43152
C6	0.391972	0.499442	0.294034
C7	0.2472	0.416001	0.657339
C8	0.278231	0.348186	0.882018
C9	0.339323	0.278979	0.922083
C10	0.302624	0.25887	1.07042
C11	0.198144	0.308211	1.17409
C12	0.137636	0.377412	1.12761
C13	0.176865	0.397684	0.986682
C14	0.364957	0.190217	1.11843
C15	0.324121	0.171193	1.26069
C16	0.21946	0.219672	1.36252
C17	0.158355	0.286873	1.31978
C18	0.444174	0.226854	0.810542
C19	0.383198	0.164562	0.73678
C20	0.478069	0.114789	0.627022
C21	0.630239	0.127837	0.593253
C22	0.697039	0.190473	0.664498
C23	0.602347	0.240772	0.775098
C24	0.853979	0.204633	0.629431
C25	0.91601	0.265818	0.700262
C26	0.822904	0.315385	0.810187
C27	0.670186	0.303267	0.846997
C28	0.156673	0.084265	0.760984
C29	0.007904	0.083812	0.862675
C30	−0.111832	0.037812	0.829239
C31	−0.244016	0.035473	0.93049
C32	−0.258799	0.078004	1.06789
C33	−0.141216	0.123301	1.10431
C34	−0.010171	0.125811	1.00247
Cl1	0.178279	0.567069	0.50433
Cl2	−0.106931	−0.015153	0.658883
N1	0.324058	0.367865	0.738249
N2	0.226959	0.153333	0.772282
H1	−0.362246	0.075354	1.14602
H2	−0.334919	0.000103	0.899943
H3	−0.149949	0.156234	1.21172
H4	0.083036	0.159	1.03517
H5	0.058948	0.415388	1.20662
H6	0.129377	0.450374	0.951487
H7	0.188291	0.203887	1.47457
H8	0.373039	0.118386	1.29522
H9	0.078571	0.325002	1.39749
H10	0.445915	0.152792	1.04084
H11	0.427425	0.066848	0.572326
H12	0.702037	0.089502	0.508973
H13	0.599581	0.341169	0.932747
H14	0.872688	0.363423	0.866589
H15	0.924719	0.165833	0.545136
H16	1.03655	0.276102	0.672444
H17	0.166814	0.197123	0.837883
H18	0.426464	0.343283	0.690127
H19	0.463291	0.315752	0.486445
H20	0.612853	0.332125	0.248813
H21	0.370396	0.551321	0.240456
H22	0.566441	0.450432	0.12074
O1	0.122874	0.448557	0.704467
O2	0.211491	0.027817	0.680251

(244)

Crystal data

Triclinic, P1	α = 71.1°
a = 14.8 Å	β = 82.0°
b = 10.6 Å	γ = 95.1°
c = 9.5 Å	V = 1387.63 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.864032	0.330661	0.090327
C2	0.90126	0.440689	0.123001
C3	0.968758	0.425546	0.212512
C4	1.00145	0.302371	0.268831
C5	0.963038	0.192744	0.234436
C6	0.894611	0.206864	0.146279
C7	1.07609	0.290823	0.361441
C8	1.12141	0.33355	0.581011
C9	1.21381	0.387879	0.542048
C10	1.2685	0.36463	0.658608
C11	1.22708	0.289725	0.811351
C12	1.13194	0.23949	0.845232
C13	1.08083	0.260058	0.732909
C14	1.36373	0.415423	0.627331
C15	1.41489	0.392116	0.740579
C16	1.37376	0.317511	0.891213
C17	1.28167	0.267706	0.925574
C18	1.25722	0.475347	0.385331
C19	1.31606	0.427397	0.293707
C20	1.36347	0.514246	0.15041
C21	1.3508	0.646648	0.100186
C22	1.29098	0.699967	0.18865
C23	1.24387	0.613469	0.334039
C24	1.2777	0.836932	0.137152
C25	1.22071	0.887913	0.225104
C26	1.17484	0.803119	0.369547
C27	1.18608	0.669699	0.422599
C28	1.40263	0.234216	0.315891
C29	1.39115	0.085781	0.403584
C30	1.4242	−0.008061	0.341785
C31	1.41437	−0.143915	0.428483
C32	1.37214	−0.18825	0.579127
C33	1.33908	−0.096935	0.643114
C34	1.3484	0.03825	0.555442
Cl1	0.995363	0.034175	0.304742
Cl2	1.47535	0.038681	0.153486
N1	1.06389	0.348564	0.471168
N2	1.32615	0.290815	0.347176
H1	1.3652	−0.294357	0.645939
H2	1.43984	−0.214025	0.376547
H3	1.30636	−0.130435	0.760843
H4	1.32414	0.110153	0.605924
H5	1.10024	0.182853	0.961458
H6	1.00832	0.218457	0.758361
H7	1.41508	0.299858	0.979559
H8	1.48776	0.431494	0.713799
H9	1.24907	0.210417	1.04124
H10	1.39593	0.473113	0.511907
H11	1.41001	0.473644	0.083800
H12	1.38697	0.712976	−0.010018
H13	1.15102	0.605769	0.534363
H14	1.13049	0.843956	0.439627
H15	1.31397	0.901259	0.026076
H16	1.21118	0.993177	0.184413
H17	1.2665	0.228972	0.401507
H18	0.999286	0.366374	0.500197
H19	0.999368	0.511436	0.236711
H20	0.878111	0.537854	0.079042
H21	0.865629	0.120045	0.122546
H22	0.811019	0.340616	0.020916
O1	1.14275	0.236188	0.338154
O2	1.47347	0.295964	0.230682

(245)

Crystal data

Monoclinic, P21/n	c = 15.7 Å
a = 12.6 Å	β = 73.3°
b = 15.0 Å	V = 2846.27 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.483235	0.305821	0.853657
C2	0.586063	0.324077	0.794165
C3	0.5962	0.330407	0.704212
C4	0.505274	0.320464	0.670674
C5	0.402743	0.301793	0.731948
C6	0.39183	0.29411	0.822414
C7	0.532712	0.330297	0.571215
C8	0.467104	0.385084	0.447005
C9	0.374216	0.382358	0.416352
C10	0.385246	0.403349	0.325275
C11	0.490687	0.427719	0.267556
C12	0.582463	0.430328	0.302299
C13	0.571652	0.41	0.389155
C14	0.293963	0.400044	0.289665
C15	0.306753	0.420124	0.201961
C16	0.411089	0.44466	0.145208
C17	0.501117	0.448239	0.177604
C18	0.263623	0.355645	0.475046
C19	0.233246	0.266389	0.489459
C20	0.12647	0.242882	0.544484
C21	0.052623	0.30799	0.583888
C22	0.079203	0.399632	0.571227
C23	0.186207	0.423632	0.515976
C24	0.003090	0.467335	0.611483
C25	0.030925	0.555862	0.598154
C26	0.13674	0.579986	0.543622
C27	0.212406	0.515796	0.503638
C28	0.292326	0.111133	0.443768
C29	0.394575	0.056378	0.40534
C30	0.404973	−0.029691	0.43742
C31	0.498277	−0.081197	0.398775
C32	0.581766	−0.048417	0.327425
C33	0.572881	0.036543	0.294574
C34	0.480131	0.087899	0.333659
Cl1	0.283386	0.283339	0.699568
Cl2	0.307935	−0.075163	0.528497
N1	0.454967	0.36838	0.537406
N2	0.31082	0.201109	0.44903
H1	0.653748	−0.089546	0.297821
H2	0.504734	−0.147028	0.425567
H3	0.637385	0.062724	0.23869
H4	0.472178	0.153348	0.306229
H5	0.66289	0.44929	0.25869
H6	0.642386	0.411117	0.41499
H7	0.419881	0.46052	0.076090
H8	0.235763	0.417075	0.176065
H9	0.582063	0.46686	0.134603
H10	0.213379	0.3812	0.332762
H11	0.104828	0.173028	0.553342
H12	−0.028733	0.289073	0.625921
H13	0.293419	0.535167	0.461593
H14	0.158564	0.650077	0.533098
H15	−0.078074	0.447682	0.653337
H16	−0.028037	0.607327	0.629339
H17	0.389712	0.222664	0.425587
H18	0.377994	0.377548	0.578831
H19	0.675854	0.342735	0.656305
H20	0.658276	0.332823	0.817702
H21	0.311319	0.278531	0.867539
H22	0.473799	0.300106	0.924325
O1	0.624034	0.307499	0.524848
O2	0.201055	0.076801	0.467238

(246)

Crystal data

Monoclinic, P21/c	c = 16.5 Å
a = 11.3 Å	β = 124.1°
b = 19.2 Å	V = 2969.93 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.997173	0.617221	0.515763
C2	1.10015	0.571263	0.526005
C3	1.237	0.571566	0.611446
C4	1.27265	0.616855	0.687868
C5	1.16755	0.662544	0.676303
C6	1.03082	0.663169	0.590615
C7	1.4175	0.611612	0.782595
C8	1.67306	0.637425	0.850589
C9	1.7605	0.679497	0.83652
C10	1.9097	0.685281	0.911896
C11	1.96734	0.647597	1.00062
C12	1.87411	0.605206	1.01118
C13	1.73139	0.599564	0.938746
C14	2.00372	0.727614	0.90158
C15	2.14682	0.732111	0.975216
C16	2.20358	0.694701	1.06285
C17	2.11525	0.653408	1.07504
C18	1.69956	0.717845	0.742894
C19	1.70665	0.688537	0.668645
C20	1.65091	0.724149	0.579255
C21	1.59093	0.788539	0.566084
C22	1.58232	0.820949	0.639401
C23	1.63781	0.78513	0.729264
C24	1.5204	0.887526	0.626023
C25	1.5132	0.917852	0.698243
C26	1.56808	0.882523	0.787197
C27	1.62892	0.817896	0.802508
C28	1.77064	0.578504	0.621316
C29	1.86813	0.516945	0.669976
C30	1.81802	0.448595	0.648341
C31	1.91253	0.39289	0.689769
C32	2.05892	0.405318	0.752934
C33	2.11075	0.47305	0.775406
C34	2.01544	0.528283	0.7343
Cl1	1.20633	0.72127	0.767661
Cl2	1.63561	0.431492	0.571051
N1	1.52839	0.630119	0.774511
N2	1.77039	0.622928	0.68587
H1	2.13234	0.361662	0.784794
H2	1.87084	0.340302	0.672426
H3	2.22493	0.482797	0.824799
H4	2.05486	0.581364	0.751611
H5	1.91785	0.576174	1.07849
H6	1.66059	0.567539	0.947692
H7	2.31687	0.698831	1.12046
H8	2.21691	0.765031	0.966094
H9	2.15758	0.624435	1.14225
H10	1.96048	0.756977	0.834677
H11	1.65536	0.699105	0.522501
H12	1.54828	0.81569	0.497502
H13	1.67105	0.791073	0.871148
H14	1.56206	0.906704	0.8441
H15	1.47852	0.914196	0.557197
H16	1.46539	0.968918	0.687222
H17	1.82038	0.605779	0.755377
H18	1.4995	0.652737	0.710751
H19	1.31802	0.535722	0.620149
H20	1.07435	0.535352	0.46776
H21	0.951835	0.699633	0.583257
H22	0.890009	0.617665	0.449279
O1	1.43112	0.592849	0.857499
O2	1.70734	0.588263	0.533868

(247)

Crystal data

Triclinic, P1	α = 65.7°
a = 11.9 Å	β = 66.0°
b = 11.4 Å	γ = 66.5°
c = 13.2 Å	V = 1429.66 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.414424	0.058368	0.349237
C2	0.393217	0.047766	0.257878
C3	0.493162	0.037859	0.157221
C4	0.615393	0.038476	0.1451
C5	0.634627	0.049251	0.23825
C6	0.534914	0.059877	0.339184
C7	0.723876	0.017914	0.038695
C8	0.791922	0.112448	−0.171997
C9	0.79937	0.238296	−0.249516
C10	0.886934	0.2489	−0.362831
C11	0.967851	0.12895	−0.393497
C12	0.960344	0.002615	−0.309753
C13	0.874848	−0.006441	−0.201581
C14	0.898253	0.374592	−0.446331
C15	0.983295	0.381187	−0.555042
C16	1.06194	0.262544	−0.58574
C17	1.0544	0.139317	−0.506237
C18	0.722819	0.359613	−0.209286
C19	0.609196	0.440329	−0.235004
C20	0.537293	0.556591	−0.198291
C21	0.578395	0.591157	−0.13437
C22	0.692468	0.510202	−0.102954
C23	0.765357	0.392915	−0.140079
C24	0.735611	0.542867	−0.035180
C25	0.846094	0.463262	−0.004979
C26	0.918384	0.347424	−0.041700
C27	0.879367	0.313253	−0.107838
C28	0.487398	0.319373	−0.245086
C29	0.423382	0.309218	−0.317442
C30	0.476356	0.305358	−0.432199
C31	0.405942	0.293659	−0.488142
C32	0.28072	0.286535	−0.430352
C33	0.226252	0.289279	−0.316014
C34	0.29777	0.29925	−0.260725
Cl1	0.781752	0.054919	0.230676
Cl2	0.633738	0.310761	−0.510567
N1	0.699255	0.104389	−0.063267
N2	0.558916	0.40762	−0.298028
H1	0.226402	0.27791	−0.474772
H2	0.450554	0.289547	−0.576641
H3	0.128771	0.282756	−0.269874
H4	0.258473	0.298462	−0.170802
H5	1.02361	−0.088288	−0.333109
H6	0.868944	−0.102822	−0.137575
H7	1.1287	0.26906	−0.671963
H8	0.990475	0.478445	−0.617807
H9	1.11521	0.047277	−0.5287
H10	0.838898	0.466245	−0.422906
H11	0.448599	0.616325	−0.220861
H12	0.523215	0.680289	−0.105875
H13	0.935177	0.223717	−0.135336
H14	1.00546	0.284475	−0.017170
H15	0.679115	0.632254	−0.007257
H16	0.878037	0.48899	0.047379
H17	0.571803	0.456326	−0.38339
H18	0.614007	0.176515	−0.062321
H19	0.47693	0.030220	0.085308
H20	0.299452	0.046698	0.264802
H21	0.552741	0.069380	0.409225
H22	0.337358	0.066051	0.428543
O1	0.824531	−0.069302	0.044786
O2	0.46828	0.255618	−0.141964

(248)

Crystal data

Triclinic, P1	α = 64.4°
a = 17.5 Å	β = 90.4°
b = 9.6 Å	γ = 102.1°
c = 10.1 Å	V = 1477.05 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.073962	0.204029	0.612057
C2	0.023086	0.241316	0.501199
C3	−0.052990	0.150678	0.52836
C4	−0.080113	0.017532	0.663878
C5	−0.027795	−0.019985	0.773269
C6	0.048659	0.072313	0.747766
C7	−0.164336	−0.066227	0.673384
C8	−0.290368	−0.170401	0.826922
C9	−0.332888	−0.141685	0.92515
C10	−0.416479	−0.197692	0.947081
C11	−0.454477	−0.28374	0.869933
C12	−0.408162	−0.312318	0.77368
C13	−0.328373	−0.257649	0.751721
C14	−0.4638	−0.168613	1.04201
C15	−0.543926	−0.222831	1.06002
C16	−0.58122	−0.309108	0.984536
C17	−0.537138	−0.338425	0.891241
C18	−0.292586	−0.058245	1.01067
C19	−0.289834	−0.14366	1.16275
C20	−0.253717	−0.067116	1.248
C21	−0.220953	0.092767	1.1814
C22	−0.222336	0.185747	1.02758
C23	−0.258961	0.109613	0.941355
C24	−0.188918	0.351574	0.958128
C25	−0.191531	0.440382	0.809083
C26	−0.228469	0.366005	0.723548
C27	−0.261303	0.205301	0.787808
C28	−0.346677	−0.400503	1.3769
C29	−0.365918	−0.577587	1.42566
C30	−0.320164	−0.662251	1.38952
C31	−0.343302	−0.82745	1.44526
C32	−0.412542	−0.909433	1.5371
C33	−0.458341	−0.827297	1.57554
C34	−0.434477	−0.663132	1.52104
Cl1	−0.053823	−0.186256	0.944833
Cl2	−0.231357	−0.569333	1.27849
N1	−0.208532	−0.112709	0.803413
N2	−0.321121	−0.30852	1.2303
H1	−0.430248	−1.0381	1.57942
H2	−0.306474	−0.890452	1.41671
H3	−0.512159	−0.891183	1.64821
H4	−0.468064	−0.596153	1.55131
H5	−0.43708	−0.379424	0.71624
H6	−0.293526	−0.278034	0.676505
H7	−0.644602	−0.351467	1.00004
H8	−0.578933	−0.198624	1.1329
H9	−0.565042	−0.404061	0.831754
H10	−0.435879	−0.101513	1.09995
H11	−0.253391	−0.136873	1.36596
H12	−0.193035	0.150629	1.24722
H13	−0.290249	0.149281	0.721447
H14	−0.231127	0.436661	0.605868
H15	−0.161146	0.407323	1.0257
H16	−0.165661	0.56755	0.756939
H17	−0.326492	−0.361958	1.16221
H18	−0.184629	−0.073427	0.876385
H19	−0.093400	0.177666	0.443136
H20	0.042370	0.3431	0.394353
H21	0.087708	0.039053	0.834847
H22	0.133491	0.275144	0.593008
O1	−0.189749	−0.082236	0.566257
O2	−0.35726	−0.347487	1.4642

(249)

Crystal data

Monoclinic, P21/n	c = 13.4 Å
a = 13.9 Å	β = 84.2°
b = 15.6 Å	V = 2892.48 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.117256	0.047238	0.900982
C2	0.095627	−0.024032	0.845067
C3	0.094098	−0.104541	0.888733
C4	0.111749	−0.115971	0.98872
C5	0.134328	−0.043554	1.04319
C6	0.137337	0.037504	0.999744
C7	0.109675	−0.206089	1.02816
C8	0.051935	−0.295659	1.17106
C9	−0.03505	−0.334842	1.20311
C10	−0.035216	−0.407475	1.26801
C11	0.054588	−0.438465	1.29724
C12	0.141926	−0.397194	1.26028
C13	0.140909	−0.327395	1.19891
C14	−0.121425	−0.4512	1.30388
C15	−0.119088	−0.520581	1.36658
C16	−0.030390	−0.550274	1.39647
C17	0.054467	−0.510058	1.362
C18	−0.126982	−0.303754	1.16718
C19	−0.196724	−0.26091	1.22919
C20	−0.286906	−0.238081	1.19592
C21	−0.306675	−0.256692	1.10048
C22	−0.236368	−0.297298	1.03251
C23	−0.145285	−0.320594	1.06556
C24	−0.254764	−0.315013	0.932608
C25	−0.186035	−0.354009	0.867073
C26	−0.095913	−0.376965	0.899325
C27	−0.076071	−0.36112	0.995968
C28	−0.111031	−0.183778	1.35435
C29	−0.110543	−0.170209	1.46506
C30	−0.113798	−0.088726	1.50839
C31	−0.104819	−0.078149	1.61004
C32	−0.090704	−0.149216	1.66931
C33	−0.086299	−0.230701	1.62741
C34	−0.096290	−0.240803	1.52596
Cl1	0.163858	−0.051465	1.16607
Cl2	−0.133105	0.001379	1.43731
N1	0.052045	−0.219417	1.11486
N2	−0.181618	−0.238149	1.32858
H1	−0.083103	−0.140458	1.74848
H2	−0.108817	−0.014305	1.64191
H3	−0.074682	−0.286248	1.67328
H4	−0.091864	−0.304048	1.49207
H5	0.210026	−0.421422	1.28239
H6	0.207269	−0.295001	1.17096
H7	−0.029439	−0.605169	1.44603
H8	−0.186009	−0.553197	1.39288
H9	0.12337	−0.532774	1.38376
H10	−0.189852	−0.429441	1.2803
H11	−0.339392	−0.204276	1.24721
H12	−0.375967	−0.239128	1.0752
H13	−0.005935	−0.37837	1.01895
H14	−0.041343	−0.407383	0.847272
H15	−0.324493	−0.296796	0.908806
H16	−0.200731	−0.367119	0.790508
H17	−0.237432	−0.248121	1.38172
H18	0.012676	−0.17112	1.14945
H19	0.078954	−0.161158	0.846049
H20	0.080629	−0.016956	0.767589
H21	0.15591	0.092180	1.0438
H22	0.119269	0.110645	0.867716
O1	0.15558	−0.262871	0.982109
O2	−0.049979	−0.151451	1.29412

(250)

Crystal data

Triclinic, P1	α = 110.6°
a = 12.2 Å	β = 87.9°
b = 10.5 Å	γ = 63.7°
c = 13.9 Å	V = 1455.04 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.575559	0.01525	0.603533
C2	0.680874	−0.104421	0.523903
C3	0.756141	−0.239414	0.53632
C4	0.727746	−0.259217	0.626869
C5	0.621679	−0.137488	0.705921
C6	0.546266	−0.000717	0.694844
C7	0.81713	−0.410285	0.631604
C8	0.826245	−0.63722	0.652366
C9	0.762647	−0.672926	0.71524
C10	0.824963	−0.820759	0.720337
C11	0.952838	−0.927172	0.664542
C12	1.01356	−0.884816	0.602556
C13	0.952634	−0.744931	0.595593
C14	0.764168	−0.864998	0.781196
C15	0.827428	−1.00588	0.787429
C16	0.954338	−1.11022	0.732969
C17	1.01527	−1.07144	0.672543
C18	0.630827	−0.557834	0.777048
C19	0.609781	−0.471621	0.885269
C20	0.486078	−0.357968	0.946255
C21	0.38658	−0.330946	0.898531
C22	0.403091	−0.41385	0.788948
C23	0.527157	−0.529323	0.727381
C24	0.300649	−0.385859	0.739094
C25	0.318846	−0.46827	0.632649
C26	0.441203	−0.583359	0.571673
C27	0.542685	−0.613515	0.61762
C28	0.716859	−0.446777	1.03622
C29	0.846499	−0.528457	1.05366
C30	0.893996	−0.452547	1.13049
C31	1.013	−0.533941	1.14622
C32	1.08616	−0.692671	1.0863
C33	1.04074	−0.770526	1.01003
C34	0.922352	−0.688532	0.994166
Cl1	0.581384	−0.149824	0.822799
Cl2	0.810645	−0.253964	1.20619
N1	0.762563	−0.493686	0.645462
N2	0.713689	−0.500323	0.930935
H1	1.17863	−0.754904	1.09958
H2	1.04748	−0.471353	1.20547
H3	1.0966	−0.894609	0.963089
H4	0.8861	−0.75112	0.936566
H5	1.11073	−0.965961	0.559495
H6	1.00036	−0.71284	0.549072
H7	1.0031	−1.22118	0.738552
H8	0.779162	−1.03755	0.834346
H9	1.11271	−1.15119	0.629642
H10	0.666343	−0.785661	0.822676
H11	0.473328	−0.293841	1.02997
H12	0.292216	−0.243128	0.945615
H13	0.636327	−0.703477	0.570339
H14	0.4552	−0.64925	0.487642
H15	0.206834	−0.297381	0.787079
H16	0.239516	−0.445681	0.595276
H17	0.797574	−0.577055	0.878981
H18	0.667559	−0.439432	0.665562
H19	0.839982	−0.332618	0.475938
H20	0.704632	−0.092297	0.452616
H21	0.465495	0.092152	0.758212
H22	0.516185	0.121904	0.595159
O1	0.929239	−0.45282	0.620607
O2	0.625875	−0.346831	1.10835

(251)

Crystal data

Triclinic, P1	α = 69.4°
a = 12.3 Å	β = 85.3°
b = 10.7 Å	γ = 99.2°
c = 11.6 Å	V = 1401.55 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.312602	0.802602	0.618005
C2	0.254335	0.77891	0.733994
C3	0.224265	0.646878	0.821421
C4	0.252523	0.536899	0.795617
C5	0.311184	0.562701	0.678358
C6	0.340594	0.694777	0.590051
C7	0.220295	0.397779	0.895907
C8	0.066803	0.242988	1.05342
C9	0.107615	0.194839	1.16472
C10	0.056449	0.061274	1.25231
C11	−0.036615	−0.015445	1.22459
C12	−0.076504	0.041143	1.11022
C13	−0.025224	0.166833	1.02594
C14	0.094596	0.002185	1.36757
C15	0.043788	−0.125563	1.45
C16	−0.048188	−0.200815	1.42243
C17	−0.087430	−0.146517	1.31191
C18	0.196694	0.278949	1.20065
C19	0.302645	0.25212	1.20265
C20	0.384649	0.323064	1.24817
C21	0.361041	0.422179	1.28899
C22	0.254638	0.455869	1.28633
C23	0.171064	0.383017	1.24259
C24	0.229098	0.559151	1.32717
C25	0.125212	0.58965	1.326
C26	0.041967	0.516728	1.28432
C27	0.064244	0.416082	1.24389
C28	0.37406	0.048031	1.2244
C29	0.390651	−0.051467	1.16336
C30	0.477585	−0.122728	1.18135
C31	0.486754	−0.217918	1.12654
C32	0.408872	−0.244379	1.05376
C33	0.32186	−0.174979	1.03477
C34	0.313663	−0.079478	1.08894
Cl1	0.345791	0.432684	0.635866
Cl2	0.580768	−0.092821	1.26706
N1	0.115848	0.371876	0.960466
N2	0.331025	0.155411	1.15508
H1	0.416677	−0.319278	1.01199
H2	0.555634	−0.270354	1.14133
H3	0.260383	−0.19521	0.978413
H4	0.244311	−0.027526	1.07624
H5	−0.147396	−0.017526	1.08968
H6	−0.0532	0.209389	0.93645
H7	−0.087519	−0.301621	1.48859
H8	0.075258	−0.169077	1.53708
H9	−0.158144	−0.20346	1.28935
H10	0.165934	0.058030	1.38976
H11	0.465763	0.296506	1.24983
H12	0.424155	0.476995	1.32343
H13	−0.000742	0.35952	1.21335
H14	−0.040587	0.539856	1.28487
H15	0.293768	0.613821	1.35997
H16	0.106709	0.668994	1.35774
H17	0.317372	0.170322	1.06658
H18	0.063625	0.431647	0.91965
H19	0.181479	0.62787	0.913454
H20	0.232927	0.862795	0.756645
H21	0.385266	0.711847	0.499607
H22	0.336667	0.905219	0.548603
O1	0.281967	0.316653	0.918465
O2	0.394416	0.031746	1.32935

(252)

Crystal data

Triclinic, P1	α = 93.6°
a = 10.5 Å	β = 91.5°
b = 14.7 Å	γ = 67.5°
c = 10.3 Å	V = 1462.86 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.55612	0.892051	0.863115
C2	0.526173	0.808628	0.875859
C3	0.434438	0.789171	0.789546
C4	0.372574	0.85155	0.689056
C5	0.404315	0.934971	0.67768
C6	0.494885	0.95543	0.764718
C7	0.282727	0.821976	0.592969
C8	0.106832	0.745156	0.602177
C9	0.016720	0.729167	0.686749
C10	−0.068628	0.678554	0.638208
C11	−0.059089	0.644266	0.504685
C12	0.034581	0.66217	0.423341
C13	0.115702	0.711161	0.469471
C14	−0.163959	0.661043	0.718463
C15	−0.244412	0.611966	0.669056
C16	−0.234256	0.577763	0.537136
C17	−0.143406	0.593908	0.456893
C18	0.007783	0.765238	0.826065
C19	0.072592	0.700671	0.922578
C20	0.061481	0.734326	1.05553
C21	−0.013469	0.83148	1.08979
C22	−0.081402	0.900256	0.995749
C23	−0.071203	0.866651	0.861961
C24	−0.159282	1.00074	1.03096
C25	−0.225121	1.06604	0.938161
C26	−0.215825	1.03293	0.805849
C27	−0.141035	0.935893	0.768516
C28	0.195975	0.52174	0.958755
C29	0.275228	0.426959	0.881747
C30	0.396973	0.408727	0.813676
C31	0.464116	0.319174	0.744214
C32	0.408638	0.246983	0.741199
C33	0.287533	0.263646	0.808492
C34	0.222252	0.352823	0.878472
Cl1	0.328814	1.0177	0.558634
Cl2	0.472938	0.495819	0.816834
N1	0.19104	0.792581	0.654241
N2	0.150129	0.602083	0.884296
H1	0.460932	0.177405	0.686453
H2	0.559264	0.306739	0.693522
H3	0.244246	0.207256	0.806633
H4	0.12871	0.366681	0.932909
H5	0.041696	0.636196	0.321621
H6	0.186043	0.725902	0.406858
H7	−0.298564	0.539107	0.49951
H8	−0.316998	0.599629	0.732152
H9	−0.134825	0.568328	0.354953
H10	−0.173257	0.687628	0.819869
H11	0.111474	0.681783	1.12798
H12	−0.021450	0.856953	1.19173
H13	−0.135031	0.911015	0.666589
H14	−0.268503	1.08472	0.732745
H15	−0.165937	1.02518	1.13326
H16	−0.284518	1.143	0.966133
H17	0.164978	0.588263	0.787238
H18	0.18141	0.807771	0.751465
H19	0.412359	0.723264	0.79762
H20	0.574039	0.758813	0.952293
H21	0.516576	1.02115	0.754642
H22	0.627333	0.908374	0.929984
O1	0.29453	0.821599	0.475766
O2	0.171044	0.522529	1.07376

(253)

Crystal data

Triclinic, P1	α = 92.1°
a = 12.8 Å	β = 88.8°
b = 10.1 Å	γ = 76.3°
c = 11.2 Å	V = 1411.21 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.45762	0.926207	0.76317
C2	0.349308	0.991602	0.776769
C3	0.294666	0.983912	0.883294
C4	0.346488	0.914264	0.979108
C5	0.455366	0.849345	0.963521
C6	0.510499	0.854426	0.856168
C7	0.277017	0.917741	1.08957
C8	0.255522	0.980718	1.30139
C9	0.256514	0.879627	1.38124
C10	0.193335	0.912493	1.4892
C11	0.13213	1.04911	1.51266
C12	0.135055	1.14917	1.42825
C13	0.195486	1.11606	1.32451
C14	0.189642	0.813336	1.57419
C15	0.128147	0.847719	1.67738
C16	0.067711	0.98273	1.70072
C17	0.069770	1.08107	1.62015
C18	0.324244	0.740155	1.35274
C19	0.28745	0.640502	1.28977
C20	0.357553	0.510478	1.26253
C21	0.462177	0.482781	1.29505
C22	0.504602	0.582701	1.35556
C23	0.434885	0.712956	1.38389
C24	0.613579	0.557119	1.38705
C25	0.653381	0.65599	1.44484
C26	0.584672	0.784728	1.474
C27	0.478374	0.812382	1.44469
C28	0.124879	0.571738	1.22874
C29	0.02313	0.618004	1.16228
C30	−0.071405	0.580715	1.19654
C31	−0.162446	0.614742	1.12826
C32	−0.159916	0.68489	1.02436
C33	−0.066942	0.722898	0.9893
C34	0.023599	0.689753	1.05818
Cl1	0.526288	0.755314	1.07543
Cl2	−0.081941	0.49734	1.32709
N1	0.31858	0.951881	1.1931
N2	0.18296	0.668461	1.24591
H1	−0.231261	0.710157	0.971413
H2	−0.234911	0.58603	1.15736
H3	−0.064559	0.778198	0.908609
H4	0.096019	0.720487	1.03152
H5	0.088340	1.25284	1.44706
H6	0.198057	1.19151	1.25888
H7	0.019395	1.00847	1.78269
H8	0.125744	0.770547	1.7415
H9	0.023282	1.18514	1.63754
H10	0.23599	0.709554	1.55584
H11	0.326098	0.43372	1.21561
H12	0.514631	0.383144	1.27279
H13	0.426264	0.911528	1.46897
H14	0.615894	0.862639	1.52051
H15	0.665376	0.457144	1.36432
H16	0.737205	0.635295	1.46842
H17	0.151317	0.765077	1.22142
H18	0.397255	0.95209	1.19446
H19	0.209619	1.03141	0.894924
H20	0.307337	1.04729	0.704259
H21	0.594493	0.801408	0.846472
H22	0.501297	0.930263	0.679981
O1	0.185626	0.901052	1.08307
O2	0.153357	0.455221	1.26116

(254)

Crystal data

Triclinic, P1	α = 84.9°
a = 11.0 Å	β = 111.6°
b = 14.6 Å	γ = 74.0°
c = 10.2 Å	V = 1438.95 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.532722	0.897938	0.642989
C2	0.563015	0.887121	0.789155
C3	0.689816	0.822904	0.888236
C4	0.787977	0.767506	0.844796
C5	0.755366	0.77969	0.696822
C6	0.62893	0.844643	0.597005
C7	0.921168	0.695846	0.955547
C8	1.08851	0.6757	1.20612
C9	1.16503	0.7235	1.29707
C10	1.27512	0.668868	1.43161
C11	1.30539	0.566102	1.46954
C12	1.22389	0.521016	1.37291
C13	1.11791	0.573535	1.24494
C14	1.35656	0.713457	1.52952
C15	1.46256	0.658936	1.65742
C16	1.49257	0.557276	1.69446
C17	1.41518	0.512063	1.6021
C18	1.13324	0.830803	1.25671
C19	1.20997	0.866973	1.19718
C20	1.1832	0.968976	1.16178
C21	1.08253	1.03309	1.18776
C22	1.00255	1.00022	1.24963
C23	1.02885	0.89783	1.28501
C24	0.89825	1.06565	1.27751
C25	0.822275	1.03197	1.33814
C26	0.848349	0.930705	1.37393
C27	0.948826	0.8653	1.3481
C28	1.43142	0.814541	1.17351
C29	1.53589	0.728172	1.16135
C30	1.51098	0.66183	1.07233
C31	1.61948	0.584845	1.07365
C32	1.75461	0.572424	1.16529
C33	1.78182	0.637609	1.25449
C34	1.67331	0.714649	1.2512
Cl1	0.87142	0.718694	0.630761
Cl2	1.34505	0.672852	0.951618
N1	0.976435	0.730071	1.07743
N2	1.31155	0.80163	1.16799
H1	1.83845	0.511912	1.16609
H2	1.59667	0.535446	1.00217
H3	1.88722	0.628605	1.32594
H4	1.69159	0.767584	1.31758
H5	1.24655	0.442794	1.40218
H6	1.05749	0.538306	1.17093
H7	1.57661	0.515129	1.79593
H8	1.52376	0.69452	1.73086
H9	1.43705	0.433801	1.62938
H10	1.33397	0.791679	1.50205
H11	1.24489	0.994562	1.11583
H12	1.06266	1.11103	1.16002
H13	0.969368	0.787419	1.37728
H14	0.788855	0.904227	1.42297
H15	0.879538	1.14346	1.24996
H16	0.742587	1.0829	1.3591
H17	1.30444	0.734186	1.16474
H18	0.940669	0.802726	1.07085
H19	0.713095	0.813424	1.00245
H20	0.48851	0.928337	0.826096
H21	0.607261	0.853115	0.483411
H22	0.434234	0.948003	0.564011
O1	0.973175	0.615292	0.938489
O2	1.46044	0.887967	1.19778

(255)

Crystal data

Triclinic, P1	α = 103.7°
a = 13.6 Å	β = 120.4°
b = 19.5 Å	γ = 124.0°
c = 11.2 Å	V = 1451.7 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.722856	0.565054	0.720923
C2	0.795212	0.532868	0.758389
C3	0.880916	0.552173	0.924294
C4	0.896894	0.60382	1.05589
C5	0.822876	0.635419	1.01532
C6	0.737593	0.616925	0.849988
C7	0.977165	0.614453	1.2243
C8	1.25727	0.690325	1.50891
C9	1.4536	0.804247	1.69069
C10	1.56373	0.823842	1.85629
C11	1.46883	0.725161	1.83064
C12	1.26696	0.610852	1.64266
C13	1.16272	0.593123	1.48479
C14	1.76408	0.938467	2.04745
C15	1.8661	0.954111	2.20371
C16	1.77295	0.856046	2.1771
C17	1.57841	0.744293	1.99452
C18	1.54101	0.90569	1.71331
C19	1.65504	0.947964	1.70168
C20	1.74267	1.04604	1.72791
C21	1.71311	1.10046	1.7619
C22	1.59158	1.0579	1.76728
C23	1.5028	0.958821	1.7408
C24	1.55558	1.11125	1.79753
C25	1.43657	1.06871	1.80122
C26	1.34857	0.970772	1.77494
C27	1.38122	0.917402	1.7462
C28	1.54937	0.784293	1.47676
C29	1.61393	0.744095	1.4613
C30	1.73958	0.761479	1.60785
C31	1.78899	0.720472	1.57433
C32	1.71574	0.66265	1.39525
C33	1.59043	0.644108	1.24755
C34	1.54038	0.68401	1.28128
Cl1	0.840634	0.702877	1.17313
Cl2	1.83488	0.829173	1.83509
N1	1.15415	0.670931	1.34337
N2	1.68691	0.89295	1.66134
H1	1.75602	0.631589	1.37136
H2	1.88433	0.733902	1.68958
H3	1.53138	0.598391	1.1065
H4	1.44036	0.668919	1.16722
H5	1.19571	0.536586	1.62525
H6	1.00831	0.506137	1.34104
H7	1.85518	0.86945	2.30157
H8	2.01942	1.0427	2.34918
H9	1.50491	0.6684	1.973
H10	1.83606	1.01442	2.06921
H11	1.83104	1.07577	1.7177
H12	1.78019	1.17583	1.78201
H13	1.31163	0.841537	1.72452
H14	1.25346	0.936902	1.77662
H15	1.62374	1.18643	1.81707
H16	1.40931	1.10996	1.8237
H17	1.82063	0.93901	1.77571
H18	1.22505	0.707154	1.32199
H19	0.938354	0.527599	0.954835
H20	0.784418	0.492384	0.658502
H21	0.683457	0.643538	0.823954
H22	0.655292	0.550424	0.591746
O1	0.888207	0.572952	1.24679
O2	1.38525	0.723484	1.32624

(256)

Crystal data

Triclinic, P1	α = 99.6°
a = 11.3 Å	β = 97.1°
b = 14.4 Å	γ = 73.3°
c = 9.3 Å	V = 1427.92 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.373626	0.708687	0.667824
C2	0.322825	0.762571	0.794454
C3	0.302013	0.713751	0.901233
C4	0.333622	0.610888	0.887322
C5	0.38479	0.55802	0.758414
C6	0.404183	0.606777	0.649976
C7	0.309962	0.561273	1.00647
C8	0.180591	0.602638	1.21812
C9	0.096289	0.679985	1.29385
C10	0.064843	0.670094	1.43301
C11	0.119234	0.580502	1.49224
C12	0.201989	0.503202	1.40941
C13	0.231985	0.512804	1.27597
C14	−0.019056	0.747051	1.51607
C15	−0.046756	0.735689	1.65023
C16	0.007335	0.647025	1.70855
C17	0.088527	0.571145	1.63069
C18	0.03557	0.771721	1.2287
C19	0.090090	0.847878	1.23987
C20	0.029087	0.934477	1.17696
C21	−0.085090	0.944024	1.10393
C22	−0.145393	0.868754	1.0893
C23	−0.084719	0.781853	1.15287
C24	−0.26351	0.877741	1.01359
C25	−0.320258	0.803757	1.00031
C26	−0.260416	0.717535	1.06257
C27	−0.145788	0.70675	1.13695
C28	0.293229	0.882446	1.28758
C29	0.40122	0.876914	1.40017
C30	0.388223	0.925786	1.54242
C31	0.491028	0.921945	1.64222
C32	0.607713	0.868448	1.60018
C33	0.622254	0.819926	1.45863
C34	0.519458	0.82504	1.35928
Cl1	0.422307	0.430907	0.722335
Cl2	0.24417	0.995497	1.59859
N1	0.210372	0.61566	1.08306
N2	0.206202	0.840903	1.31776
H1	0.68756	0.865287	1.67855
H2	0.478876	0.961101	1.75162
H3	0.713432	0.778542	1.42562
H4	0.529206	0.788842	1.24786
H5	0.242126	0.434332	1.45319
H6	0.29543	0.453663	1.21303
H7	−0.015537	0.639103	1.8147
H8	−0.111074	0.795539	1.71205
H9	0.130735	0.502401	1.6742
H10	−0.061475	0.815432	1.47199
H11	0.074885	0.992101	1.18714
H12	−0.131328	1.01063	1.05645
H13	−0.100553	0.640104	1.18436
H14	−0.305404	0.659038	1.05161
H15	−0.308406	0.944538	0.965977
H16	−0.410893	0.811306	0.941971
H17	0.226976	0.800353	1.40078
H18	0.158975	0.678411	1.04629
H19	0.265864	0.757735	1.00083
H20	0.299613	0.842169	0.81154
H21	0.443013	0.56367	0.551381
H22	0.390022	0.745513	0.582624
O1	0.372817	0.480245	1.03078
O2	0.287317	0.92012	1.17797

(257)

Crystal data

Triclinic, P1	α = 103.5°
a = 10.0 Å	β = 64.2°
b = 17.5 Å	γ = 90.4°
c = 9.5 Å	V = 1458.82 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.529464	0.086827	0.101539
C2	0.57341	0.042914	0.181463
C3	0.52026	0.068481	0.347286
C4	0.420141	0.136543	0.438246
C5	0.378812	0.180173	0.354738
C6	0.433386	0.155734	0.187819
C7	0.37082	0.155722	0.617104
C8	0.15488	0.213755	0.879621
C9	0.002800	0.210075	0.96309
C10	−0.071282	0.243674	1.13345
C11	0.011662	0.28152	1.21423
C12	0.166094	0.284161	1.12321
C13	0.236782	0.251578	0.960393
C14	−0.225238	0.240131	1.2264
C15	−0.293236	0.273072	1.38994
C16	−0.211332	0.311191	1.4693
C17	−0.061864	0.314993	1.3828
C18	−0.079276	0.169363	0.874194
C19	−0.179726	0.21234	0.849573
C20	−0.257681	0.174172	0.764224
C21	−0.234125	0.093960	0.703951
C22	−0.132722	0.047324	0.724428
C23	−0.054377	0.085353	0.810607
C24	−0.107913	−0.035747	0.662155
C25	−0.010161	−0.080218	0.684295
C26	0.066308	−0.042937	0.770989
C27	0.044829	0.037573	0.832631
C28	−0.329746	0.34241	0.962319
C29	−0.327098	0.426602	1.04468
C30	−0.216651	0.475597	0.984675
C31	−0.225965	0.552562	1.07327
C32	−0.34548	0.581082	1.22418
C33	−0.456758	0.533291	1.28584
C34	−0.447371	0.45703	1.19591
Cl1	0.262745	0.268976	0.451135
Cl2	−0.065719	0.444406	0.794344
N1	0.224923	0.184809	0.711567
N2	−0.200302	0.294857	0.906869
H1	−0.351662	0.641015	1.29292
H2	−0.13965	0.589531	1.02275
H3	−0.55068	0.555493	1.40335
H4	−0.533852	0.41905	1.2401
H5	0.228809	0.313283	1.18503
H6	0.355017	0.253115	0.891702
H7	−0.266587	0.33706	1.59859
H8	−0.41116	0.269455	1.45896
H9	0.002744	0.343729	1.44262
H10	−0.288769	0.21026	1.16652
H11	−0.335949	0.209596	0.749276
H12	−0.293645	0.065009	0.638092
H13	0.103703	0.065470	0.899862
H14	0.142726	−0.078250	0.789577
H15	−0.168373	−0.063655	0.596513
H16	0.008026	−0.143906	0.63604
H17	−0.121498	0.318994	0.936871
H18	0.157103	0.181204	0.657635
H19	0.554564	0.036152	0.41245
H20	0.64954	−0.010636	0.114782
H21	0.400261	0.191357	0.126967
H22	0.570542	0.067961	−0.028408
O1	0.457	0.14276	0.669949
O2	−0.442961	0.319711	0.957182

(258)

Crystal data

Triclinic, P1	α = 70.7°
a = 14.7 Å	β = 95.4°
b = 9.6 Å	γ = 81.8°
c = 10.6 Å	V = 1387.44 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.63019	0.920729	0.194117
C2	0.660666	0.855523	0.102985
C3	0.650036	0.942516	−0.032901
C4	0.607738	1.0944	−0.081042
C5	0.576902	1.15753	0.012351
C6	0.588506	1.0715	0.148952
C7	0.595922	1.18273	−0.229742
C8	0.68152	1.20466	−0.423127
C9	0.739305	1.11303	−0.471792
C10	0.754459	1.16751	−0.609065
C11	0.708086	1.31402	−0.695253
C12	0.648001	1.40139	−0.642064
C13	0.634892	1.34916	−0.510025
C14	0.813026	1.08044	−0.665012
C15	0.825832	1.13607	−0.797626
C16	0.780597	1.28159	−0.882057
C17	0.722773	1.36809	−0.831456
C18	0.784634	0.956996	−0.384122
C19	0.87815	0.918383	−0.331863
C20	0.920804	0.766791	−0.260228
C21	0.870384	0.654149	−0.239264
C22	0.774088	0.687445	−0.287182
C23	0.730752	0.839923	−0.36038
C24	0.720217	0.572844	−0.264722
C25	0.627017	0.606573	−0.312452
C26	0.583992	0.756942	−0.3854
C27	0.634422	0.870553	−0.409106
C28	0.924364	1.13581	−0.288978
C29	0.99974	1.22694	−0.301279
C30	1.03649	1.26473	−0.192921
C31	1.1034	1.35554	−0.208687
C32	1.1336	1.41117	−0.332746
C33	1.09768	1.37535	−0.441434
C34	1.03152	1.28362	−0.424954
Cl1	0.526723	1.34595	−0.035577
Cl2	1.00475	1.19537	−0.034047
N1	0.672375	1.15065	−0.286251
N2	0.935536	1.02782	−0.347491
H1	1.18534	1.48276	−0.343926
H2	1.13142	1.38189	−0.122986
H3	1.12045	1.41928	−0.538815
H4	1.00133	1.2579	−0.510073
H5	0.612335	1.51261	−0.707913
H6	0.588684	1.41561	−0.469331
H7	0.791282	1.32426	−0.986718
H8	0.870856	1.06711	−0.838136
H9	0.686991	1.48005	−0.895455
H10	0.847494	0.967795	−0.601503
H11	0.994232	0.741901	−0.220419
H12	0.903514	0.538102	−0.184094
H13	0.600846	0.985797	−0.465587
H14	0.51026	0.783196	−0.423204
H15	0.754271	0.457392	−0.208766
H16	0.586278	0.517922	−0.294465
H17	1.00019	0.998936	−0.366036
H18	0.732382	1.09417	−0.22427
H19	0.672646	0.891581	−0.104696
H20	0.692816	0.737638	0.137327
H21	0.564954	1.12407	0.219005
H22	0.638516	0.854552	0.300816
O1	0.525044	1.27019	−0.291777
O2	0.858171	1.15834	−0.233203

(259)

Crystal data

Monoclinic, P21/c	c = 16.4 Å
a = 9.6 Å	β = 72.9°
b = 19.0 Å	V = 2856.28 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.297011	0.553537	0.949295
C2	0.203344	0.523395	0.90873
C3	0.136725	0.459272	0.937287
C4	0.160666	0.424382	1.00711
C5	0.25527	0.455683	1.04733
C6	0.323288	0.519584	1.01841
C7	0.081313	0.356748	1.03826
C8	−0.007733	0.250866	0.97731
C9	0.015053	0.209915	0.904341
C10	−0.072616	0.14891	0.905828
C11	−0.182902	0.130483	0.982284
C12	−0.201288	0.173603	1.05508
C13	−0.116786	0.232017	1.05354
C14	−0.054152	0.105156	0.833214
C15	−0.140692	0.046879	0.836283
C16	−0.249933	0.028987	0.91192
C17	−0.269987	0.070057	0.983351
C18	0.128845	0.229363	0.824044
C19	0.093588	0.270433	0.763295
C20	0.200925	0.290689	0.687595
C21	0.341942	0.268593	0.672653
C22	0.383052	0.225225	0.732031
C23	0.27528	0.205008	0.808819
C24	0.528272	0.201564	0.717241
C25	0.565908	0.159832	0.775771
C26	0.459469	0.139929	0.851734
C27	0.317566	0.161883	0.867948
C28	−0.089592	0.363028	0.785355
C29	−0.243782	0.380648	0.787972
C30	−0.370255	0.348301	0.839157
C31	−0.507188	0.368934	0.834926
C32	−0.518871	0.421605	0.778477
C33	−0.39419	0.454445	0.727041
C34	−0.258354	0.434204	0.732461
Cl1	0.297544	0.415321	1.13199
Cl2	−0.363331	0.283122	0.912603
N1	0.077109	0.311402	0.973553
N2	−0.052110	0.293542	0.777077
H1	−0.625959	0.437167	0.775274
H2	−0.603519	0.34362	0.876234
H3	−0.402889	0.495885	0.683191
H4	−0.15976	0.459948	0.694283
H5	−0.284702	0.159619	1.11359
H6	−0.129881	0.26432	1.10957
H7	−0.31748	−0.017228	0.913469
H8	−0.124432	0.014072	0.780012
H9	−0.353481	0.056773	1.04213
H10	0.030700	0.117887	0.7749
H11	0.169126	0.323843	0.642262
H12	0.424532	0.284074	0.614497
H13	0.235816	0.146495	0.926362
H14	0.490156	0.106954	0.897736
H15	0.609553	0.217203	0.658604
H16	0.677654	0.142061	0.763852
H17	−0.131502	0.256601	0.78997
H18	0.13919	0.325247	0.914548
H19	0.063548	0.436587	0.904925
H20	0.181814	0.549214	0.854692
H21	0.3971	0.542063	1.05029
H22	0.350292	0.603501	0.927458
O1	0.023986	0.345044	1.11365
O2	−0.001692	0.409948	0.784628

(260)

Crystal data

Monoclinic, Cn	c = 16.2 Å
a = 18.1 Å	β = 77.1°
b = 10.1 Å	V = 2891.76 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.994178	0.306074	0.997744
C2	0.981889	0.415478	0.950307
C3	1.0114	0.416295	0.863915
C4	1.05489	0.311017	0.82273
C5	1.06607	0.201863	0.871922
C6	1.03591	0.199007	0.958556
C7	1.08152	0.325272	0.728602
C8	1.18282	0.278928	0.605818
C9	1.22482	0.383803	0.565252
C10	1.25512	0.374539	0.476277
C11	1.242	0.257512	0.43209
C12	1.1985	0.153029	0.477028
C13	1.16932	0.163379	0.562069
C14	1.29808	0.478692	0.430255
C15	1.32671	0.467407	0.344877
C16	1.31392	0.351582	0.301298
C17	1.27247	0.249027	0.344064
C18	1.23682	0.505688	0.612437
C19	1.18618	0.611103	0.62175
C20	1.19949	0.727865	0.665117
C21	1.2618	0.737222	0.699308
C22	1.31427	0.631675	0.692875
C23	1.30152	0.514407	0.648903
C24	1.37866	0.639534	0.728594
C25	1.42903	0.53614	0.72143
C26	1.41687	0.420223	0.677624
C27	1.35487	0.409591	0.642287
C28	1.08473	0.703378	0.558905
C29	1.01699	0.657649	0.526964
C30	1.00901	0.688251	0.445383
C31	0.945615	0.646402	0.417304
C32	0.889558	0.573148	0.470593
C33	0.897229	0.540075	0.551363
C34	0.960959	0.581214	0.578866
Cl1	1.11523	0.059958	0.828356
Cl2	1.07829	0.776199	0.375454
N1	1.15266	0.282645	0.694747
N2	1.12123	0.600686	0.588466
H1	0.840138	0.541219	0.448313
H2	0.940897	0.671067	0.353698
H3	0.854048	0.48162	0.59283
H4	0.968001	0.55305	0.641157
H5	1.18839	0.064663	0.442855
H6	1.13557	0.084492	0.597286
H7	1.33685	0.344057	0.233766
H8	1.35931	0.548336	0.310535
H9	1.26216	0.159645	0.310936
H10	1.30778	0.567907	0.463684
H11	1.15991	0.809261	0.669323
H12	1.27144	0.826935	0.732502
H13	1.34638	0.320328	0.608152
H14	1.45701	0.338801	0.671615
H15	1.38746	0.729592	0.761946
H16	1.47823	0.543325	0.749115
H17	1.09953	0.508114	0.587125
H18	1.18257	0.238885	0.732758
H19	1.00143	0.499375	0.82533
H20	0.949025	0.499318	0.980343
H21	1.04505	0.112214	0.994434
H22	0.971062	0.303254	1.06537
O1	1.04115	0.378389	0.686778
O2	1.10376	0.819294	0.557983

(261)

Crystal data

Triclinic, P1	α = 70.1°
a = 10.4 Å	β = 96.4°
b = 10.7 Å	γ = 99.1°
c = 13.9 Å	V = 1426.04 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.576069	0.1614	0.062548
C2	0.651814	0.203066	0.137902
C3	0.699754	0.337821	0.117029
C4	0.674876	0.433584	0.021318
C5	0.597633	0.389419	−0.053360
C6	0.548756	0.254452	−0.032673
C7	0.730419	0.578098	0.001088
C8	0.78138	0.750094	0.087870
C9	0.822422	0.765383	0.182413
C10	0.87197	0.896265	0.187132
C11	0.878092	1.00861	0.094925
C12	0.834237	0.987516	0.000780
C13	0.786917	0.862526	−0.003540
C14	0.917271	0.918904	0.280808
C15	0.964777	1.04564	0.282706
C16	0.969841	1.1566	0.191418
C17	0.927463	1.1379	0.099499
C18	0.814368	0.64841	0.278957
C19	0.72636	0.635104	0.351265
C20	0.724049	0.527446	0.445465
C21	0.81013	0.435508	0.46684
C22	0.903277	0.445246	0.396537
C23	0.906514	0.55372	0.301807
C24	0.993413	0.351011	0.418412
C25	1.08415	0.362881	0.349934
C26	1.08854	0.470691	0.256665
C27	1.00218	0.563671	0.233108
C28	0.602486	0.779429	0.400255
C29	0.512146	0.885339	0.360546
C30	0.390801	0.873685	0.306982
C31	0.311309	0.975608	0.278831
C32	0.352709	1.09132	0.30403
C33	0.472387	1.10443	0.358503
C34	0.549894	1.00151	0.387236
Cl1	0.553982	0.499008	−0.172795
Cl2	0.331698	0.729808	0.274942
N1	0.730481	0.62246	0.083120
N2	0.636203	0.727705	0.330257
H1	0.290618	1.17073	0.281573
H2	0.217411	0.96286	0.237921
H3	0.504716	1.19415	0.379147
H4	0.642244	1.00843	0.431553
H5	0.83802	1.07325	−0.069382
H6	0.754845	0.84679	−0.075768
H7	1.00762	1.25617	0.194105
H8	0.999284	1.06032	0.35534
H9	0.931273	1.22224	0.028419
H10	0.914672	0.83451	0.35165
H11	0.654122	0.520601	0.499924
H12	0.807693	0.353001	0.539005
H13	1.00717	0.646726	0.161476
H14	1.16107	0.480552	0.202958
H15	0.989546	0.269071	0.490932
H16	1.1529	0.290097	0.367469
H17	0.613781	0.776348	0.255456
H18	0.696213	0.555106	0.148664
H19	0.762593	0.369047	0.175069
H20	0.674293	0.1312	0.2124
H21	0.48869	0.22366	−0.091836
H22	0.537683	0.056435	0.077521
O1	0.773807	0.647522	−0.080822
O2	0.645399	0.747433	0.489456

(262)

Crystal data

Triclinic, P1	α = 65.8°
a = 15.2 Å	β = 108.2°
b = 9.9 Å	γ = 109.8°
c = 10.8 Å	V = 1373.85 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.90464	0.193286	0.34979
C2	0.872209	0.038751	0.368981
C3	0.924568	−0.031290	0.340232
C4	1.00945	0.048707	0.290604
C5	1.0416	0.203497	0.274981
C6	0.98966	0.275058	0.303983
C7	1.05493	−0.048760	0.265046
C8	1.14607	−0.070095	0.129829
C9	1.24257	−0.039441	0.133205
C10	1.27494	−0.12504	0.084955
C11	1.20702	−0.241907	0.036587
C12	1.10913	−0.271608	0.038955
C13	1.07917	−0.188433	0.084676
C14	1.37286	−0.10015	0.085485
C15	1.4017	−0.18436	0.038534
C16	1.33422	−0.298297	−0.011065
C17	1.23898	−0.326403	−0.011400
C18	1.31318	0.076569	0.191314
C19	1.35567	0.217508	0.108249
C20	1.42761	0.323357	0.164674
C21	1.45716	0.288773	0.304458
C22	1.41503	0.147118	0.394776
C23	1.34217	0.040491	0.338104
C24	1.44372	0.109115	0.539907
C25	1.40214	−0.028471	0.62643
C26	1.32974	−0.13383	0.570829
C27	1.30057	−0.100557	0.430517
C28	1.24853	0.301822	−0.113917
C29	1.23898	0.372879	−0.268969
C30	1.29601	0.380633	−0.353022
C31	1.27665	0.453823	−0.495423
C32	1.19996	0.521385	−0.557572
C33	1.14191	0.514762	−0.477041
C34	1.16169	0.441253	−0.335645
Cl1	1.14927	0.316256	0.224106
Cl2	1.39327	0.297109	−0.291457
N1	1.11225	0.018356	0.17075
N2	1.33146	0.261976	−0.038085
H1	1.18577	0.578238	−0.668616
H2	1.32214	0.456429	−0.556623
H3	1.08139	0.5664	−0.524106
H4	1.11749	0.433241	−0.270002
H5	1.05785	−0.361741	0.003256
H6	1.00448	−0.210775	0.086875
H7	1.35782	−0.36396	−0.048130
H8	1.47714	−0.163438	0.040076
H9	1.18635	−0.414683	−0.048409
H10	1.42542	−0.013697	0.124713
H11	1.45813	0.432824	0.094325
H12	1.51251	0.370084	0.347567
H13	1.24396	−0.181798	0.38912
H14	1.29637	−0.242109	0.639523
H15	1.49932	0.19159	0.581371
H16	1.42454	−0.056325	0.73759
H17	1.38409	0.284944	−0.087483
H18	1.13229	0.132694	0.124576
H19	0.901952	−0.151981	0.356064
H20	0.806414	−0.026955	0.406282
H21	1.01716	0.394888	0.291022
H22	0.864675	0.250351	0.371714
O1	1.03566	−0.186379	0.325378
O2	1.18377	0.288181	−0.061338

(263)

Crystal data

Orthorhombic, Pna21	c = 12.0 Å
a = 18.0 Å	V = 2918.45 Å^3
b = 13.5 Å

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.289157	0.691975	0.983684
C2	0.325446	0.738403	1.0714
C3	0.284505	0.792778	1.14794
C4	0.207306	0.803293	1.13855
C5	0.171833	0.755837	1.04939
C6	0.212448	0.700459	0.972936
C7	0.164732	0.865384	1.22018
C8	0.155929	0.895724	1.42421
C9	0.186462	0.872002	1.52714
C10	0.159205	0.92067	1.62474
C11	0.099484	0.98987	1.6161
C12	0.069633	1.01	1.50975
C13	0.096605	0.965141	1.41615
C14	0.189737	0.902377	1.73161
C15	0.161776	0.948897	1.82426
C16	0.101982	1.01628	1.81544
C17	0.071838	1.03641	1.71311
C18	0.247017	0.797149	1.53852
C19	0.230973	0.704189	1.58389
C20	0.287818	0.632285	1.59841
C21	0.359434	0.65387	1.5685
C22	0.378918	0.746916	1.52286
C23	0.322034	0.819585	1.50861
C24	0.452879	0.769734	1.49157
C25	0.47062	0.86071	1.44781
C26	0.414616	0.933122	1.43431
C27	0.342329	0.913329	1.46403
C28	0.130518	0.606967	1.67696
C29	0.050406	0.620378	1.70962
C30	−0.001234	0.54286	1.70306
C31	−0.073370	0.555175	1.74254
C32	−0.094361	0.644572	1.79093
C33	−0.043577	0.721976	1.79935
C34	0.028217	0.709594	1.75886
Cl1	0.076048	0.75958	1.03253
Cl2	0.021308	0.430635	1.64112
N1	0.1831	0.848001	1.3293
N2	0.157291	0.683501	1.61294
H1	−0.150681	0.653275	1.822
H2	−0.11262	0.494475	1.7349
H3	−0.059439	0.791749	1.83754
H4	0.068405	0.769401	1.76712
H5	0.023999	1.0625	1.5027
H6	0.073819	0.981119	1.33505
H7	0.080461	1.05245	1.88935
H8	0.186234	0.933963	1.90506
H9	0.026200	1.08876	1.70477
H10	0.236147	0.85138	1.73931
H11	0.273012	0.56121	1.63364
H12	0.402579	0.598283	1.57958
H13	0.299774	0.969839	1.45462
H14	0.428907	1.00543	1.40075
H15	0.495489	0.713467	1.50309
H16	0.527529	0.877412	1.42412
H17	0.119909	0.735924	1.59079
H18	0.221318	0.79449	1.34368
H19	0.313083	0.83011	1.21575
H20	0.385328	0.732468	1.08051
H21	0.183252	0.66387	0.905585
H22	0.32026	0.648866	0.923309
O1	0.118882	0.925826	1.18918
O2	0.167432	0.537455	1.71039

(264)

Crystal data

Monoclinic, P21/c	c = 20.9 Å
a = 11.1 Å	β = 60.0°
b = 14.4 Å	V = 2870.29 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.162825	0.350575	0.759463
C2	0.152289	0.268947	0.72675
C3	0.048840	0.261013	0.707857
C4	−0.046725	0.333009	0.722037
C5	−0.034511	0.41468	0.755128
C6	0.070007	0.423445	0.773358
C7	−0.161433	0.317927	0.704763
C8	−0.21589	0.236497	0.61906
C9	−0.184395	0.235733	0.545932
C10	−0.28006	0.193707	0.527106
C11	−0.408623	0.156087	0.584047
C12	−0.436781	0.15974	0.658021
C13	−0.343824	0.198146	0.675446
C14	−0.251667	0.188709	0.45302
C15	−0.346034	0.149069	0.436593
C16	−0.473342	0.112286	0.493095
C17	−0.503618	0.115788	0.565338
C18	−0.050937	0.276072	0.486272
C19	−0.051914	0.365303	0.460262
C20	0.072472	0.405396	0.402708
C21	0.194853	0.356102	0.372649
C22	0.201262	0.265346	0.397258
C23	0.075954	0.224242	0.454598
C24	0.327704	0.214367	0.366563
C25	0.331333	0.126218	0.391033
C26	0.207463	0.085177	0.447327
C27	0.082917	0.132678	0.478279
C28	−0.203882	0.507257	0.490331
C29	−0.352911	0.531571	0.545962
C30	−0.434384	0.591794	0.53026
C31	−0.570457	0.614184	0.584117
C32	−0.627063	0.577596	0.654984
C33	−0.547991	0.518098	0.672057
C34	−0.41276	0.495348	0.617861
Cl1	−0.143808	0.509282	0.771812
Cl2	−0.372295	0.638135	0.442514
N1	−0.121169	0.272891	0.638756
N2	−0.177486	0.414587	0.495009
H1	−0.733035	0.595932	0.696702
H2	−0.63105	0.660196	0.569758
H3	−0.590467	0.48968	0.727342
H4	−0.351011	0.450935	0.63274
H5	−0.534295	0.130689	0.701537
H6	−0.367065	0.200575	0.73224
H7	−0.546913	0.081204	0.47928
H8	−0.322242	0.145913	0.379494
H9	−0.601196	0.087494	0.609399
H10	−0.153735	0.216527	0.409165
H11	0.067843	0.475182	0.384482
H12	0.290127	0.387158	0.328782
H13	−0.012278	0.100262	0.520966
H14	0.210583	0.015099	0.466047
H15	0.422277	0.246519	0.322985
H16	0.428963	0.087791	0.367047
H17	−0.260683	0.376431	0.531189
H18	−0.020436	0.279543	0.598208
H19	0.039226	0.197342	0.682674
H20	0.224267	0.21177	0.715864
H21	0.078003	0.487794	0.798184
H22	0.24347	0.358073	0.774287
O1	−0.282233	0.338596	0.748448
O2	−0.11862	0.56311	0.447996

(265)

Crystal data

Monoclinic, P21/c	c = 16.5 Å
a = 21.5 Å	β = 124.7°
b = 10.0 Å	V = 2905.36 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.022638	0.571092	0.913094
C2	0.013592	0.520606	0.828346
C3	−0.049449	0.556947	0.73609
C4	−0.104895	0.642322	0.726551
C5	−0.094954	0.691264	0.812891
C6	−0.031936	0.655605	0.905477
C7	−0.169399	0.689226	0.626046
C8	−0.273079	0.592689	0.466088
C9	−0.326556	0.490926	0.429453
C10	−0.39055	0.49571	0.328944
C11	−0.39887	0.605291	0.267957
C12	−0.34273	0.706463	0.308771
C13	−0.2813	0.700656	0.404751
C14	−0.447213	0.394937	0.28691
C15	−0.508356	0.402332	0.190127
C16	−0.516248	0.510631	0.13003
C17	−0.462469	0.60987	0.168552
C18	−0.317794	0.373675	0.49103
C19	−0.281886	0.258642	0.490741
C20	−0.275404	0.143906	0.545158
C21	−0.305569	0.143349	0.599402
C22	−0.343437	0.25759	0.601817
C23	−0.34969	0.373715	0.547204
C24	−0.375391	0.259474	0.657047
C25	−0.411956	0.371104	0.65851
C26	−0.418112	0.486081	0.604644
C27	−0.387754	0.487449	0.550373
C28	−0.181185	0.29649	0.467598
C29	−0.155555	0.284894	0.399653
C30	−0.172113	0.181149	0.332946
C31	−0.144676	0.183313	0.273992
C32	−0.100627	0.289904	0.280208
C33	−0.083065	0.39362	0.346318
C34	−0.11002	0.389787	0.405376
Cl1	−0.162119	0.794348	0.808285
Cl2	−0.224399	0.039599	0.321731
N1	−0.208957	0.584667	0.563658
N2	−0.251717	0.251941	0.432802
H1	−0.079804	0.290978	0.233602
H2	−0.157851	0.10074	0.223933
H3	−0.048391	0.477003	0.352012
H4	−0.096626	0.468739	0.458154
H5	−0.348806	0.789516	0.262184
H6	−0.23885	0.77879	0.436427
H7	−0.564821	0.515292	0.053659
H8	−0.551149	0.324245	0.159669
H9	−0.4679	0.694013	0.123118
H10	−0.442112	0.311653	0.332636
H11	−0.24601	0.057151	0.542867
H12	−0.300668	0.055229	0.641295
H13	−0.392297	0.576096	0.509275
H14	−0.446884	0.57422	0.606439
H15	−0.370261	0.170593	0.698451
H16	−0.436126	0.371423	0.701251
H17	−0.28277	0.207888	0.365871
H18	−0.189275	0.490748	0.588566
H19	−0.056823	0.516893	0.669836
H20	0.055697	0.453895	0.833677
H21	−0.026237	0.694385	0.970901
H22	0.071833	0.54407	0.985603
O1	−0.184212	0.806934	0.604759
O2	−0.140423	0.35114	0.548244

(266)

Crystal data

Monoclinic, I2/c	c = 20.1 Å
a = 33.2 Å	β = 79.4°
b = 8.8 Å	V = 5803.02 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.977374	0.312264	0.955274
C2	0.946739	0.406625	0.988881
C3	0.943974	0.554228	0.966566
C4	0.971792	0.6119	0.911534
C5	1.00241	0.514657	0.878351
C6	1.00506	0.366036	0.899957
C7	0.968896	0.773707	0.89028
C8	0.918965	0.973542	0.879976
C9	0.883286	1.03218	0.918395
C10	0.871969	1.18528	0.908138
C11	0.89759	1.2754	0.858673
C12	0.933506	1.20995	0.820578
C13	0.944079	1.06325	0.830435
C14	0.836162	1.25203	0.946228
C15	0.826285	1.39984	0.93561
C16	0.851551	1.48853	0.886414
C17	0.886481	1.42722	0.848867
C18	0.856392	0.934782	0.968578
C19	0.820681	0.873793	0.952506
C20	0.794412	0.782271	0.999913
C21	0.80409	0.75342	1.06188
C22	0.839995	0.812788	1.08064
C23	0.866419	0.905408	1.03337
C24	0.850277	0.783061	1.1446
C25	0.885306	0.841941	1.16156
C26	0.911461	0.93387	1.11496
C27	0.90231	0.965038	1.05252
C28	0.774594	0.891078	0.869231
C29	0.773644	0.913201	0.79524
C30	0.803781	0.875744	0.739183
C31	0.797255	0.898574	0.673491
C32	0.760429	0.959181	0.662615
C33	0.729783	0.995192	0.717432
C34	0.736451	0.970809	0.782544
Cl1	1.03723	0.571283	0.807472
Cl2	0.850715	0.79398	0.74653
N1	0.929586	0.822263	0.889496
N2	0.812015	0.901239	0.888037
H1	0.755718	0.976939	0.611208
H2	0.821178	0.867495	0.631348
H3	0.700747	1.04131	0.709425
H4	0.712873	0.994897	0.826257
H5	0.952825	1.27833	0.78254
H6	0.971745	1.01417	0.80165
H7	0.843334	1.60516	0.878516
H8	0.798786	1.44901	0.965441
H9	0.906266	1.4945	0.810963
H10	0.816684	1.18472	0.984384
H11	0.766615	0.738118	0.986472
H12	0.783852	0.683043	1.09781
H13	0.92251	1.03626	1.01705
H14	0.939092	0.980529	1.12861
H15	0.829793	0.71256	1.18011
H16	0.892937	0.818313	1.21072
H17	0.835781	0.939566	0.853316
H18	0.906341	0.751447	0.907993
H19	0.920654	0.628827	0.994125
H20	0.925073	0.366026	1.03232
H21	1.02888	0.293338	0.872848
H22	0.979884	0.196386	0.97189
O1	0.998899	0.854737	0.876339
O2	0.742537	0.869807	0.908999

(267)

Crystal data

Monoclinic, C2/c	c = 21.4 Å
a = 30.1 Å	β = 72.1°
b = 9.3 Å	V = 5667.66 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.052468	0.055410	0.296572
C2	0.094086	−0.019540	0.287807
C3	0.096711	−0.12652	0.332138
C4	0.058015	−0.157173	0.386436
C5	0.016664	−0.080099	0.394753
C6	0.013532	0.025513	0.350137
C7	0.060874	−0.274626	0.433774
C8	0.075669	−0.295467	0.541616
C9	0.111713	−0.263943	0.567349
C10	0.11237	−0.331576	0.626979
C11	0.075863	−0.429858	0.65911
C12	0.039810	−0.457704	0.630924
C13	0.039344	−0.392075	0.573848
C14	0.148635	−0.306111	0.655159
C15	0.148508	−0.373706	0.712326
C16	0.112227	−0.470012	0.744277
C17	0.076742	−0.497317	0.718063
C18	0.149444	−0.163568	0.530427
C19	0.181013	−0.20918	0.471552
C20	0.215671	−0.114252	0.432992
C21	0.217901	0.025282	0.452748
C22	0.186038	0.078122	0.511665
C23	0.151293	−0.017303	0.550912
C24	0.187493	0.222877	0.53222
C25	0.155812	0.272621	0.589028
C26	0.121174	0.178866	0.627683
C27	0.118955	0.037591	0.609251
C28	0.186414	−0.391785	0.386384
C29	0.184091	−0.55157	0.375151
C30	0.223946	−0.624953	0.33717
C31	0.221612	−0.769932	0.321579
C32	0.178945	−0.841961	0.342961
C33	0.138911	−0.769737	0.37988
C34	0.141454	−0.624938	0.395803
Cl1	−0.032236	−0.115596	0.46198
Cl2	0.277914	−0.538653	0.310668
N1	0.073875	−0.221631	0.485111
N2	0.179884	−0.352492	0.45024
H1	0.177204	−0.954959	0.330336
H2	0.253089	−0.825158	0.292817
H3	0.105505	−0.825304	0.395914
H4	0.109968	−0.566846	0.422928
H5	0.011957	−0.531922	0.655736
H6	0.011801	−0.413318	0.55222
H7	0.112541	−0.522477	0.789498
H8	0.17658	−0.352918	0.733163
H9	0.048716	−0.571663	0.742162
H10	0.176601	−0.232063	0.630785
H11	0.239816	−0.153857	0.387589
H12	0.244543	0.097603	0.422992
H13	0.092251	−0.033884	0.63933
H14	0.096046	0.218785	0.672449
H15	0.214229	0.294168	0.501878
H16	0.15723	0.383935	0.604266
H17	0.167971	−0.429339	0.484864
H18	0.085352	−0.118411	0.480946
H19	0.129058	−0.18605	0.325402
H20	0.124513	0.004089	0.246108
H21	−0.019119	0.083185	0.357673
H22	0.050122	0.138129	0.26177
O1	0.053027	−0.401537	0.426336
O2	0.193652	−0.305716	0.341203

(268)

Crystal data

Triclinic, P1	α = 62.2°
a = 14.5 Å	β = 91.1°
b = 10.6 Å	γ = 110.6°
c = 11.2 Å	V = 1404.49 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.036827	0.135693	0.754472
C2	−0.058721	0.107698	0.807032
C3	−0.07113	0.147212	0.905984
C4	0.01069	0.215008	0.954905
C5	0.106401	0.242829	0.900119
C6	0.119142	0.20327	0.800821
C7	−0.007184	0.256018	1.06222
C8	−0.138112	0.306429	1.15041
C9	−0.24218	0.242087	1.1791
C10	−0.293095	0.256623	1.27686
C11	−0.236107	0.331619	1.34751
C12	−0.130334	0.391494	1.31718
C13	−0.081825	0.380613	1.22065
C14	−0.398977	0.197934	1.3074
C15	−0.445804	0.212557	1.40306
C16	−0.389432	0.286548	1.47294
C17	−0.286855	0.344672	1.44547
C18	−0.296955	0.163957	1.10267
C19	−0.30379	0.247402	0.96584
C20	−0.350418	0.171196	0.891721
C21	−0.388713	0.013677	0.954173
C22	−0.382908	−0.077278	1.09309
C23	−0.336056	−0.001182	1.16778
C24	−0.421209	−0.240413	1.1585
C25	−0.413327	−0.3262	1.29268
C26	−0.366237	−0.251387	1.36658
C27	−0.328641	−0.093190	1.306
C28	−0.237503	0.507183	0.761971
C29	−0.229704	0.669846	0.708542
C30	−0.298012	0.715536	0.747758
C31	−0.285585	0.870094	0.683863
C32	−0.204623	0.981359	0.579495
C33	−0.136782	0.938289	0.537131
C34	−0.150481	0.784016	0.600276
Cl1	0.213816	0.332326	0.947527
Cl2	−0.403644	0.583495	0.874739
N1	−0.088821	0.296227	1.05035
N2	−0.266546	0.409729	0.900587
H1	−0.195315	1.10162	0.530664
H2	−0.340089	0.90154	0.716137
H3	−0.073949	1.02446	0.454628
H4	−0.10011	0.746765	0.567175
H5	−0.087419	0.448136	1.37151
H6	−0.001036	0.4252	1.19796
H7	−0.42745	0.297303	1.54831
H8	−0.526938	0.166838	1.4252
H9	−0.242768	0.401955	1.49865
H10	−0.44259	0.140625	1.25409
H11	−0.354038	0.239754	0.785002
H12	−0.424647	−0.043646	0.896832
H13	−0.29234	−0.036763	1.36363
H14	−0.359504	−0.319502	1.47242
H15	−0.456891	−0.296487	1.1001
H16	−0.442888	−0.45133	1.34195
H17	−0.270257	0.455873	0.960651
H18	−0.126453	0.293284	0.974339
H19	−0.146611	0.118659	0.949711
H20	−0.123654	0.054472	0.772042
H21	0.194216	0.227025	0.760027
H22	0.047798	0.105464	0.677012
O1	0.043847	0.252376	1.15042
O2	−0.215384	0.468698	0.68289

(269)

Crystal data

Triclinic, P1	α = 89.9°
a = 10.5 Å	β = 86.2°
b = 16.2 Å	γ = 92.2°
c = 8.8 Å	V = 1492.67 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.854601	0.479073	0.90569
C2	0.906122	0.408635	0.963202
C3	0.848198	0.370403	1.09306
C4	0.737602	0.400507	1.16686
C5	0.686841	0.471221	1.10652
C6	0.745281	0.510453	0.977453
C7	0.675767	0.35614	1.30502
C8	0.737309	0.301398	1.5539
C9	0.830038	0.253375	1.6118
C10	0.809195	0.219282	1.76214
C11	0.69275	0.233858	1.84894
C12	0.602046	0.283637	1.78481
C13	0.623214	0.31742	1.64164
C14	0.899939	0.170053	1.8281
C15	0.875742	0.136315	1.97163
C16	0.760285	0.150395	2.05692
C17	0.671154	0.198396	1.99663
C18	0.948824	0.23907	1.5149
C19	0.962414	0.164774	1.43662
C20	1.07224	0.151383	1.3384
C21	1.16576	0.212109	1.31899
C22	1.15668	0.288678	1.39525
C23	1.04686	0.302119	1.49514
C24	1.25297	0.351748	1.37543
C25	1.24237	0.425529	1.45091
C26	1.1345	0.438872	1.55063
C27	1.0394	0.378871	1.57263
C28	0.857971	0.025055	1.40497
C29	0.740046	−0.022060	1.46712
C30	0.672815	−0.077757	1.37716
C31	0.566442	−0.122488	1.43968
C32	0.526473	−0.112989	1.59279
C33	0.592233	−0.058348	1.68406
C34	0.697713	−0.013395	1.62099
Cl1	0.552795	0.515137	1.19282
Cl2	0.713699	−0.091172	1.18411
N1	0.76264	0.337333	1.40896
N2	0.863918	0.10495	1.45727
H1	0.443641	−0.148474	1.6402
H2	0.515346	−0.164388	1.36698
H3	0.562142	−0.050770	1.80391
H4	0.750805	0.027667	1.69372
H5	0.514155	0.295227	1.85194
H6	0.553128	0.354528	1.59197
H7	0.742585	0.123513	2.17031
H8	0.946378	0.098833	2.02025
H9	0.582214	0.209986	2.06163
H10	0.989343	0.159721	1.7634
H11	1.07904	0.092868	1.27995
H12	1.24935	0.2016	1.24315
H13	0.957531	0.389372	1.65109
H14	1.12683	0.497029	1.61119
H15	1.33592	0.340466	1.29897
H16	1.3168	0.473489	1.4347
H17	0.788113	0.122953	1.52396
H18	0.855417	0.349689	1.37788
H19	0.887515	0.31457	1.13628
H20	0.991037	0.383417	0.90745
H21	0.704448	0.565635	0.934517
H22	0.899064	0.509874	0.80463
O1	0.562475	0.338838	1.32181
O2	0.938162	−0.005237	1.31822

(270)

Crystal data

Monoclinic, Cc	c = 13.3 Å
a = 10.9 Å	β = 55.1°
b = 24.0 Å	V = 2838.36 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.4825	0.74243	0.998237
C2	0.463906	0.758297	0.906925
C3	0.522156	0.725141	0.80316
C4	0.60079	0.676151	0.787944
C5	0.619056	0.661031	0.880498
C6	0.559556	0.693705	0.985332
C7	0.670783	0.644172	0.669673
C8	0.606852	0.610638	0.528215
C9	0.515755	0.624133	0.48953
C10	0.541742	0.59826	0.382005
C11	0.662263	0.559482	0.315085
C12	0.754387	0.548335	0.356392
C13	0.728314	0.572962	0.459988
C14	0.452849	0.609935	0.337492
C15	0.480075	0.583949	0.234198
C16	0.598058	0.5451	0.169261
C17	0.687312	0.533461	0.209016
C18	0.395171	0.666845	0.556393
C19	0.245813	0.651019	0.631981
C20	0.129269	0.690872	0.69104
C21	0.161943	0.746616	0.675696
C22	0.31266	0.765113	0.601796
C23	0.430733	0.724965	0.541357
C24	0.349007	0.822587	0.586275
C25	0.495562	0.839955	0.514077
C26	0.612387	0.80037	0.45364
C27	0.580924	0.744343	0.466626
C28	0.241342	0.559061	0.713652
C29	0.20938	0.498956	0.705829
C30	0.14059	0.4626	0.80649
C31	0.119546	0.40669	0.792322
C32	0.168786	0.386202	0.67691
C33	0.238275	0.421544	0.575569
C34	0.257624	0.477434	0.590526
Cl1	0.711453	0.600084	0.870444
Cl2	0.073414	0.486049	0.953199
N1	0.572949	0.63414	0.63817
N2	0.207318	0.593678	0.650947
H1	0.152671	0.342436	0.666721
H2	0.064447	0.379646	0.872236
H3	0.278161	0.405722	0.485035
H4	0.315132	0.504925	0.511118
H5	0.846804	0.519156	0.304677
H6	0.798582	0.564616	0.491718
H7	0.618464	0.524863	0.087754
H8	0.410743	0.593658	0.201743
H9	0.779368	0.503967	0.159326
H10	0.363095	0.640327	0.385736
H11	0.014184	0.676312	0.749942
H12	0.072525	0.777318	0.721328
H13	0.671035	0.714062	0.419667
H14	0.728131	0.814351	0.396331
H15	0.2582	0.852734	0.632853
H16	0.522059	0.88412	0.503025
H17	0.146621	0.578276	0.621674
H18	0.461423	0.637718	0.704609
H19	0.50929	0.737522	0.730887
H20	0.404268	0.796355	0.916237
H21	0.573918	0.680566	1.05622
H22	0.437085	0.767823	1.08005
O1	0.803685	0.632317	0.606245
O2	0.295969	0.575214	0.767001

(271)

Crystal data

Triclinic, P1	α = 113.3°
a = 16.3 Å	β = 61.5°
b = 12.5 Å	γ = 84.1°
c = 9.1 Å	V = 1389.93 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.39329	0.096531	0.905753
C2	0.318524	0.058325	0.892306
C3	0.293348	0.076811	0.776137
C4	0.342862	0.132062	0.670014
C5	0.417797	0.170131	0.68582
C6	0.442705	0.15291	0.803212
C7	0.316892	0.147451	0.540475
C8	0.180861	0.247397	0.537604
C9	0.088889	0.245283	0.568641
C10	0.056662	0.28222	0.46876
C11	0.117291	0.325854	0.347461
C12	0.208858	0.330243	0.326681
C13	0.240707	0.291669	0.417909
C14	−0.032594	0.273593	0.481295
C15	−0.060962	0.308449	0.382097
C16	−0.001925	0.353937	0.265485
C17	0.085492	0.362048	0.248606
C18	0.030335	0.19534	0.692267
C19	0.069473	0.072208	0.642819
C20	0.016212	0.026361	0.765682
C21	−0.075736	0.102375	0.935284
C22	−0.119828	0.228034	0.992958
C23	−0.066136	0.275103	0.871214
C24	−0.21469	0.307835	1.1693
C25	−0.255398	0.430702	1.22668
C26	−0.201694	0.478683	1.10925
C27	−0.109694	0.403304	0.936864
C28	0.227304	−0.115184	0.415031
C29	0.312131	−0.192283	0.204426
C30	0.352364	−0.323556	0.105517
C31	0.434457	−0.391616	−0.087105
C32	0.479021	−0.329657	−0.183015
C33	0.441399	−0.199481	−0.086637
C34	0.358775	−0.131946	0.105004
Cl1	0.479829	0.24485	0.566269
Cl2	0.299125	−0.40828	0.212608
N1	0.217212	0.211823	0.630745
N2	0.159515	−0.011717	0.461614
H1	0.543547	−0.383698	−0.33286
H2	0.462739	−0.49314	−0.16037
H3	0.476801	−0.15004	−0.158844
H4	0.333847	−0.030308	0.181538
H5	0.254094	0.364978	0.23597
H6	0.310986	0.294396	0.400421
H7	−0.025452	0.381688	0.188579
H8	−0.129474	0.300701	0.393449
H9	0.132211	0.395807	0.157763
H10	−0.078485	0.238496	0.570264
H11	0.050097	−0.069680	0.721684
H12	−0.116341	0.066204	1.02773
H13	−0.069234	0.441947	0.848868
H14	−0.233212	0.576358	1.15574
H15	−0.254489	0.269633	1.25902
H16	−0.328196	0.49114	1.36229
H17	0.174907	0.007108	0.355246
H18	0.167077	0.228365	0.764998
H19	0.237477	0.042548	0.760314
H20	0.28021	0.013267	0.970527
H21	0.500577	0.18419	0.813581
H22	0.413614	0.082693	0.996105
O1	0.380452	0.106885	0.369381
O2	0.219873	−0.142074	0.534679

(272)

Crystal data

Triclinic, P1	α = 68.4°
a = 9.1 Å	β = 66.6°
b = 14.4 Å	γ = 84.5°
c = 12.5 Å	V = 1390.82 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.298862	0.606726	0.903547
C2	0.210117	0.681206	0.942077
C3	0.068656	0.706173	0.923702
C4	0.012482	0.65673	0.868217
C5	0.103711	0.58207	0.829852
C6	0.246133	0.557377	0.84697
C7	−0.143139	0.682581	0.852954
C8	−0.282151	0.818775	0.753132
C9	−0.342708	0.910866	0.754963
C10	−0.474586	0.943327	0.717782
C11	−0.535446	0.882795	0.674238
C12	−0.465103	0.79107	0.67022
C13	−0.34226	0.758994	0.709026
C14	−0.550926	1.03274	0.726081
C15	−0.67826	1.06135	0.690975
C16	−0.735995	1.0024	0.645562
C17	−0.665856	0.914836	0.637785
C18	−0.277597	0.969373	0.804848
C19	−0.288258	0.930368	0.928042
C20	−0.218756	0.983648	0.973846
C21	−0.14082	1.07543	0.89771
C22	−0.126799	1.11933	0.771955
C23	−0.194763	1.06564	0.724919
C24	−0.044971	1.214	0.692031
C25	−0.027879	1.25451	0.569085
C26	−0.091515	1.2008	0.521151
C27	−0.172239	1.10898	0.596647
C28	−0.358401	0.772741	1.11552
C29	−0.484107	0.687949	1.19255
C30	−0.543035	0.647713	1.32381
C31	−0.653548	0.565683	1.39175
C32	−0.704655	0.521184	1.32968
C33	−0.645672	0.558811	1.19951
C34	−0.536683	0.641374	1.13211
Cl1	0.046674	0.520142	0.754894
Cl2	−0.489464	0.700866	1.40866
N1	−0.152953	0.782255	0.789007
N2	−0.379568	0.840467	1.01203
H1	−0.789965	0.456707	1.38362
H2	−0.698706	0.537402	1.49326
H3	−0.682282	0.523467	1.14998
H4	−0.484931	0.666305	1.03048
H5	−0.510743	0.745881	0.635596
H6	−0.289855	0.688582	0.706607
H7	−0.836239	1.02612	0.617611
H8	−0.735111	1.12998	0.69847
H9	−0.710111	0.868181	0.604096
H10	−0.507742	1.07857	0.761123
H11	−0.229161	0.949914	1.06995
H12	−0.089061	1.11605	0.933854
H13	−0.21971	1.06851	0.558048
H14	−0.076209	1.23216	0.423418
H15	0.004874	1.25381	0.730201
H16	0.035195	1.32716	0.508551
H17	−0.470471	0.825058	0.99318
H18	−0.069044	0.832344	0.772761
H19	−0.003419	0.761828	0.958196
H20	0.249708	0.719457	0.987302
H21	0.314778	0.499722	0.815452
H22	0.409639	0.586571	0.917293
O1	−0.250374	0.618955	0.893215
O2	−0.246305	0.780207	1.14249

(273)

Crystal data

Triclinic, P1	α = 113.4°
a = 14.4 Å	β = 95.5°
b = 12.5 Å	γ = 68.4°
c = 9.1 Å	V = 1390.94 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.393342	0.096292	0.298776
C2	0.318827	0.057858	0.210099
C3	0.293815	0.076287	0.068650
C4	0.343239	0.131719	0.012373
C5	0.41793	0.170005	0.103566
C6	0.442673	0.152832	0.245979
C7	0.31739	0.147099	−0.14321
C8	0.181247	0.246774	−0.282342
C9	0.089150	0.245015	−0.342826
C10	0.056663	0.282228	−0.474693
C11	0.117176	0.325744	−0.53561
C12	0.208902	0.329698	−0.465334
C13	0.241007	0.290854	−0.342504
C14	−0.032756	0.273994	−0.550975
C15	−0.061383	0.309132	−0.6783
C16	−0.002456	0.354518	−0.736089
C17	0.085115	0.36223	−0.66601
C18	0.030654	0.19515	−0.277697
C19	0.069553	0.071933	−0.288543
C20	0.016229	0.026131	−0.219138
C21	−0.075510	0.102292	−0.141099
C22	−0.119323	0.228079	−0.126887
C23	−0.065586	0.275099	−0.194771
C24	−0.213952	0.308041	−0.044956
C25	−0.254381	0.431011	−0.027687
C26	−0.200625	0.478929	−0.091248
C27	−0.10885	0.403394	−0.172069
C28	0.22714	−0.115464	−0.358439
C29	0.311958	−0.19255	−0.484145
C30	0.352238	−0.323788	−0.543016
C31	0.434327	−0.391732	−0.653438
C32	0.478852	−0.329674	−0.704482
C33	0.441194	−0.199521	−0.645525
C34	0.35857	−0.132118	−0.53663
Cl1	0.479848	0.244957	0.046545
Cl2	0.299042	−0.408576	−0.489448
N1	0.217711	0.210822	−0.153169
N2	0.159442	−0.012107	−0.379872
H1	0.543377	−0.383615	−0.789718
H2	0.462636	−0.493239	−0.698567
H3	0.476565	−0.149997	−0.682073
H4	0.333609	−0.030496	−0.484893
H5	0.254078	0.364302	−0.51101
H6	0.311424	0.293221	−0.290171
H7	−0.026189	0.382496	−0.836324
H8	−0.130021	0.301688	−0.735103
H9	0.131759	0.395897	−0.710305
H10	−0.078571	0.238975	−0.507753
H11	0.049902	−0.069997	−0.229692
H12	−0.116163	0.066154	−0.089414
H13	−0.068341	0.441979	−0.219481
H14	−0.231922	0.576677	−0.075805
H15	−0.253796	0.269881	0.004824
H16	−0.327	0.491574	0.035466
H17	0.17489	0.006506	−0.470991
H18	0.167684	0.227109	−0.069122
H19	0.238134	0.041850	−0.003370
H20	0.28058	0.012663	0.249725
H21	0.500353	0.184289	0.314569
H22	0.413536	0.082505	0.409544
O1	0.381039	0.106988	−0.250393
O2	0.219708	−0.142195	−0.246086

(274)

Crystal data

Triclinic, P1	α = 58.8°
a = 8.3 Å	β = 81.9°
b = 18.4 Å	γ = 93.0°
c = 11.4 Å	V = 1456.35 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.789417	0.361065	0.028537
C2	0.727602	0.336733	−0.055179
C3	0.825534	0.357045	−0.180378
C4	0.984802	0.403419	−0.226636
C5	1.04454	0.427652	−0.140903
C6	0.947658	0.406261	−0.014185
C7	1.08549	0.425445	−0.364386
C8	1.12589	0.358377	−0.507432
C9	1.0676	0.287965	−0.513205
C10	1.12873	0.284362	−0.633393
C11	1.25029	0.351845	−0.744207
C12	1.30547	0.421558	−0.732751
C13	1.24599	0.425519	−0.618425
C14	1.07266	0.215484	−0.647349
C15	1.13548	0.213212	−0.763262
C16	1.25696	0.279616	−0.871898
C17	1.31239	0.347593	−0.862303
C18	0.944396	0.2167	−0.395
C19	0.98854	0.136219	−0.310313
C20	0.8724	0.068760	−0.195632
C21	0.714252	0.081606	−0.16707
C22	0.661594	0.161651	−0.251126
C23	0.777331	0.229558	−0.366966
C24	0.49772	0.175635	−0.22346
C25	0.44806	0.253349	−0.307402
C26	0.561136	0.320199	−0.423882
C27	0.721352	0.308704	−0.453003
C28	1.19071	0.045076	−0.317605
C29	1.37165	0.045140	−0.357204
C30	1.44857	−0.025216	−0.274066
C31	1.61327	−0.027215	−0.317391
C32	1.70217	0.040043	−0.445199
C33	1.62726	0.109819	−0.529814
C34	1.46325	0.111915	−0.485586
Cl1	1.24232	0.481665	−0.183675
Cl2	1.34714	−0.109975	−0.111432
N1	1.06608	0.359427	−0.387548
N2	1.15091	0.121095	−0.334072
H1	1.83028	0.037495	−0.478239
H2	1.67073	−0.081729	−0.250185
H3	1.69544	0.162158	−0.63025
H4	1.40307	0.165183	−0.553578
H5	1.39794	0.472987	−0.817136
H6	1.28811	0.478818	−0.609686
H7	1.30541	0.276919	−0.962844
H8	1.09074	0.159791	−0.771424
H9	1.40495	0.399575	−0.945581
H10	0.978426	0.164283	−0.565114
H11	0.911478	0.007141	−0.132013
H12	0.626767	0.029786	−0.078286
H13	0.806889	0.360221	−0.543684
H14	0.521075	0.381194	−0.491571
H15	0.411499	0.123183	−0.134397
H16	0.321975	0.263316	−0.285373
H17	1.24099	0.172313	−0.383894
H18	0.990251	0.305708	−0.31106
H19	0.774355	0.339848	−0.246889
H20	0.603905	0.301836	−0.023484
H21	0.998087	0.425164	0.050392
H22	0.714893	0.3452	0.127214
O1	1.17503	0.4936	−0.443867
O2	1.08894	−0.017329	−0.276748

(275)

Crystal data

Triclinic, P1	α = 85.1°
a = 12.5 Å	β = 68.5°
b = 9.1 Å	γ = 67.0°
c = 14.5 Å	V = 1398.92 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.406504	0.799862	0.10704
C2	0.444777	0.711509	0.18058
C3	0.425864	0.569619	0.205181
C4	0.369823	0.512668	0.156516
C5	0.33158	0.603657	0.082881
C6	0.349407	0.746422	0.058447
C7	0.354188	0.356413	0.181832
C8	0.255311	0.217505	0.317146
C9	0.256972	0.158005	0.408332
C10	0.218739	0.026318	0.44083
C11	0.174109	−0.035169	0.381402
C12	0.169913	0.034531	0.290746
C13	0.209769	0.157015	0.25863
C14	0.226928	−0.049207	0.529306
C15	0.190824	−0.176369	0.557993
C16	0.144426	−0.234731	0.50009
C17	0.136649	−0.165365	0.413474
C18	0.306724	0.224044	0.46665
C19	0.429915	0.211783	0.428758
C20	0.47565	0.281359	0.482386
C21	0.399385	0.361081	0.573324
C22	0.273514	0.377016	0.616007
C23	0.2266	0.308842	0.56204
C24	0.193438	0.460838	0.709768
C25	0.070476	0.479658	0.749148
C26	0.022716	0.415766	0.695185
C27	0.098365	0.33311	0.604233
C28	0.617727	0.140021	0.273091
C29	0.694676	0.013276	0.188509
C30	0.825517	−0.049469	0.150916
C31	0.893622	−0.160327	0.068844
C32	0.832111	−0.20785	0.021773
C33	0.702398	−0.145035	0.056865
C34	0.63475	−0.035718	0.139499
Cl1	0.255919	0.546027	0.021914
Cl2	0.909085	2.282e-005	0.207479
N1	0.292232	0.346393	0.280871
N2	0.513856	0.119473	0.339395
H1	0.886195	−0.293461	−0.042708
H2	0.994773	−0.208572	0.042534
H3	0.653444	−0.178923	0.019544
H4	0.53367	0.018755	0.162791
H5	0.134304	−0.011292	0.246399
H6	0.207321	0.208732	0.188955
H7	0.115704	−0.334829	0.523854
H8	0.198289	−0.232596	0.625887
H9	0.102172	−0.210077	0.367623
H10	0.262723	−0.005582	0.574343
H11	0.571799	0.269661	0.449571
H12	0.435474	0.412872	0.614192
H13	0.059907	0.285461	0.563564
H14	−0.074991	0.432394	0.725668
H15	0.231513	0.510807	0.749799
H16	0.009818	0.544262	0.821106
H17	0.494792	0.028399	0.323066
H18	0.276819	0.431431	0.330359
H19	0.460278	0.497777	0.260052
H20	0.490382	0.751595	0.218277
H21	0.318012	0.814783	0.001561
H22	0.420759	0.91091	0.087099
O1	0.392963	0.248561	0.118369
O2	0.644979	0.252637	0.281232

(276)

Crystal data

Monoclinic, P21/a	c = 13.5 Å
a = 16.5 Å	β = 73.0°
b = 13.6 Å	V = 2892.58 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.491619	0.149713	0.061975
C2	0.561179	0.087919	0.024856
C3	0.601563	0.049444	0.093173
C4	0.57355	0.070997	0.199189
C5	0.503309	0.13329	0.23499
C6	0.46259	0.172134	0.166857
C7	0.62029	0.028941	0.269917
C8	0.686291	−0.131016	0.295381
C9	0.718186	−0.218193	0.244918
C10	0.76462	−0.283722	0.291239
C11	0.777251	−0.259249	0.388405
C12	0.742996	−0.169927	0.436684
C13	0.698659	−0.107387	0.392393
C14	0.799465	−0.373414	0.243236
C15	0.843793	−0.435022	0.289261
C16	0.855832	−0.41066	0.385516
C17	0.823197	−0.324326	0.433776
C18	0.704125	−0.246963	0.144683
C19	0.63827	−0.310246	0.142194
C20	0.627864	−0.340202	0.045821
C21	0.682732	−0.307359	−0.045000
C22	0.751195	−0.244005	−0.046568
C23	0.762453	−0.214259	0.049772
C24	0.808426	−0.21008	−0.140245
C25	0.874439	−0.148772	−0.139433
C26	0.885784	−0.119122	−0.044235
C27	0.831392	−0.150963	0.047980
C28	0.505145	−0.385719	0.251532
C29	0.462002	−0.412641	0.36248
C30	0.410908	−0.496897	0.388915
C31	0.369484	−0.518604	0.492166
C32	0.377554	−0.45654	0.570475
C33	0.427667	−0.372568	0.546004
C34	0.469333	−0.351651	0.443041
Cl1	0.461578	0.161622	0.365284
Cl2	0.399564	−0.580881	0.297244
N1	0.63918	−0.069105	0.250394
N2	0.584451	−0.345203	0.236122
H1	0.344524	−0.474169	0.650556
H2	0.331173	−0.584785	0.510227
H3	0.43403	−0.323227	0.606459
H4	0.506393	−0.284366	0.424374
H5	0.752153	−0.151039	0.510861
H6	0.67337	−0.038584	0.428899
H7	0.890984	−0.460122	0.420944
H8	0.870023	−0.503147	0.250998
H9	0.832156	−0.304418	0.507809
H10	0.791119	−0.392644	0.168855
H11	0.575575	−0.388252	0.046087
H12	0.673995	−0.330848	−0.118117
H13	0.840825	−0.12817	0.120834
H14	0.938183	−0.070797	−0.043882
H15	0.799027	−0.233692	−0.212989
H16	0.918034	−0.123147	−0.211689
H17	0.604738	−0.336456	0.299221
H18	0.623404	−0.099108	0.190063
H19	0.657386	0.003424	0.063459
H20	0.584504	0.070360	−0.056979
H21	0.407918	0.219458	0.19701
H22	0.459409	0.180518	0.009567
O1	0.638419	0.077006	0.336388
O2	0.472124	−0.399977	0.183205

(277)

Crystal data

Triclinic, P1	α = 84.2°
a = 11.7 Å	β = 64.9°
b = 10.8 Å	γ = 64.0°
c = 14.2 Å	V = 1449.8 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.164828	0.816117	0.460067
C2	0.273661	0.828913	0.374085
C3	0.325044	0.918715	0.38389
C4	0.269283	0.997996	0.478791
C5	0.158689	0.984219	0.564422
C6	0.107111	0.894122	0.554903
C7	0.3285	1.09241	0.487772
C8	0.428436	1.24874	0.38023
C9	0.431316	1.3256	0.294865
C10	0.50048	1.41312	0.269081
C11	0.564583	1.42279	0.332303
C12	0.555944	1.34553	0.41991
C13	0.489926	1.26115	0.444103
C14	0.507706	1.49259	0.182198
C15	0.576058	1.57532	0.158838
C16	0.640248	1.58376	0.221104
C17	0.633943	1.50914	0.306215
C18	0.362866	1.3166	0.229714
C19	0.439475	1.2274	0.138634
C20	0.375467	1.21664	0.076708
C21	0.235203	1.2968	0.105626
C22	0.152162	1.39135	0.197516
C23	0.216272	1.402	0.2605
C24	0.006974	1.47542	0.22852
C25	−0.071939	1.56615	0.317966
C26	−0.008688	1.57672	0.380289
C27	0.131928	1.4968	0.352309
C28	0.640149	1.00239	0.111603
C29	0.797444	0.927372	0.057152
C30	0.876882	0.932658	−0.048526
C31	1.02181	0.854084	−0.094869
C32	1.08887	0.769078	−0.035755
C33	1.01137	0.76061	0.069046
C34	0.866914	0.838014	0.114122
Cl1	0.075581	1.0815	0.684735
Cl2	0.799528	1.03355	−0.128507
N1	0.363997	1.16034	0.40024
N2	0.585039	1.14151	0.106284
H1	1.20192	0.708514	−0.072269
H2	1.08067	0.859584	−0.177091
H3	1.06321	0.693232	0.115191
H4	0.804191	0.830783	0.195078
H5	0.603285	1.35372	0.468983
H6	0.482524	1.20335	0.511732
H7	0.693878	1.64957	0.201768
H8	0.58021	1.63532	0.092049
H9	0.682338	1.51523	0.355151
H10	0.457185	1.48838	0.134449
H11	0.44003	1.14386	0.006528
H12	0.185742	1.28879	0.058198
H13	0.180401	1.50521	0.400273
H14	−0.071827	1.64868	0.450975
H15	−0.040874	1.46653	0.180081
H16	−0.183239	1.62998	0.341085
H17	0.651729	1.18546	0.075011
H18	0.344879	1.14197	0.341134
H19	0.4122	0.925335	0.316403
H20	0.319831	0.768637	0.299528
H21	0.021009	0.886628	0.622397
H22	0.123784	0.746034	0.453761
O1	0.339878	1.10895	0.566597
O2	0.569373	0.94022	0.156479

(278)

Crystal data

Monoclinic, P21/n	c = 17.6 Å
a = 8.8 Å	β = 79.0°
b = 18.6 Å	V = 2837.48 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.995924	0.805677	0.055515
C2	0.954038	0.790433	−0.015023
C3	0.802096	0.77244	−0.017152
C4	0.689074	0.771036	0.050432
C5	0.733631	0.786652	0.120897
C6	0.885917	0.803644	0.12359
C7	0.524475	0.753586	0.047479
C8	0.35069	0.664365	0.010166
C9	0.317156	0.638934	−0.058922
C10	0.165333	0.61304	−0.060676
C11	0.051776	0.612706	0.009020
C12	0.092146	0.638663	0.078189
C13	0.237296	0.663886	0.079064
C14	0.122034	0.58899	−0.130008
C15	−0.025230	0.565106	−0.129957
C16	−0.136699	0.563894	−0.060786
C17	−0.098646	0.587342	0.007138
C18	0.439192	0.643436	−0.130212
C19	0.489896	0.71005	−0.160512
C20	0.613005	0.715651	−0.225089
C21	0.682843	0.654902	−0.25884
C22	0.634692	0.585666	−0.230751
C23	0.51156	0.579691	−0.165337
C24	0.706923	0.52263	−0.265264
C25	0.661302	0.455977	−0.236188
C26	0.541414	0.449908	−0.170771
C27	0.468553	0.510034	−0.13615
C28	0.474083	0.838203	−0.123559
C29	0.361903	0.897857	−0.096584
C30	0.26137	0.92515	−0.141856
C31	0.167988	0.984172	−0.117349
C32	0.17503	1.01627	−0.046762
C33	0.275445	0.989988	−0.001231
C34	0.369596	0.931585	−0.026459
Cl1	0.60218	0.782677	0.208092
Cl2	0.251835	0.88699	−0.231352
N1	0.499992	0.689067	0.014498
N2	0.410645	0.771988	−0.129552
H1	0.101742	1.06218	−0.027582
H2	0.091483	1.00457	−0.153762
H3	0.280764	1.01503	0.053913
H4	0.446932	0.909996	0.008856
H5	0.005447	0.638279	0.131156
H6	0.267721	0.684161	0.131889
H7	−0.252549	0.544696	−0.061554
H8	−0.056207	0.547044	−0.18367
H9	−0.183879	0.587147	0.060670
H10	0.207109	0.589786	−0.183446
H11	0.650025	0.768494	−0.246725
H12	0.776663	0.659359	−0.308593
H13	0.376687	0.504653	−0.085800
H14	0.506448	0.397141	−0.14748
H15	0.799936	0.52813	−0.315267
H16	0.717534	0.407969	−0.263088
H17	0.298606	0.765298	−0.104505
H18	0.591819	0.662197	−0.015281
H19	0.767941	0.763108	−0.072504
H20	1.03901	0.792536	−0.068452
H21	0.917092	0.814905	0.179108
H22	1.11441	0.819459	0.057966
O1	0.419631	0.794856	0.073088
O2	0.612924	0.84948	−0.138229

(279)

Crystal data

Monoclinic, P21/c	c = 19.9 Å
a = 13.6 Å	β = 69.3°
b = 11.1 Å	V = 2806.09 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.879802	0.047376	0.905967
C2	0.813231	−0.052031	0.925837
C3	0.776501	−0.090486	0.996789
C4	0.804295	−0.029903	1.04912
C5	0.871566	0.069986	1.02798
C6	0.909534	0.107937	0.956858
C7	0.755446	−0.068496	1.12613
C8	0.687843	−0.25224	1.19711
C9	0.722421	−0.360766	1.21576
C10	0.654876	−0.427941	1.27559
C11	0.55277	−0.382223	1.31573
C12	0.520946	−0.270814	1.29493
C13	0.585892	−0.207766	1.23726
C14	0.685969	−0.539247	1.29726
C15	0.619392	−0.601812	1.35509
C16	0.518296	−0.556633	1.39437
C17	0.486086	−0.448838	1.37496
C18	0.828239	−0.410293	1.17329
C19	0.839786	−0.495959	1.12037
C20	0.938454	−0.548339	1.08202
C21	1.02545	−0.516291	1.09746
C22	1.01783	−0.430396	1.15168
C23	0.918236	−0.376671	1.19023
C24	1.10672	−0.396613	1.16878
C25	1.0979	−0.313344	1.22157
C26	0.999531	−0.260035	1.2596
C27	0.911857	−0.29076	1.24434
C28	0.697855	−0.469265	1.07248
C29	0.590955	−0.516658	1.07933
C30	0.574766	−0.618297	1.04321
C31	0.473712	−0.65661	1.05118
C32	0.387511	−0.593181	1.09645
C33	0.402189	−0.491938	1.13326
C34	0.503362	−0.453828	1.12452
Cl1	0.914111	0.147899	1.08825
Cl2	0.681571	−0.699271	0.986055
N1	0.751251	−0.191496	1.13512
N2	0.749743	−0.536861	1.10592
H1	0.308668	−0.62323	1.1028
H2	0.463497	−0.735318	1.02193
H3	0.334881	−0.442558	1.16875
H4	0.515745	−0.374895	1.15293
H5	0.443189	−0.235854	1.32546
H6	0.561874	−0.121849	1.22204
H7	0.466456	−0.606946	1.43995
H8	0.64502	−0.686599	1.37092
H9	0.408555	−0.412713	1.40498
H10	0.764123	−0.574117	1.26797
H11	0.943296	−0.613799	1.04044
H12	1.10152	−0.556477	1.06813
H13	0.836498	−0.249001	1.27332
H14	0.99332	−0.193771	1.30104
H15	1.1822	−0.437886	1.13912
H16	1.16661	−0.287977	1.23413
H17	0.714104	−0.612779	1.13108
H18	0.785135	−0.24524	1.09172
H19	0.724912	−0.168503	1.01216
H20	0.790013	−0.100025	0.886346
H21	0.962348	0.184789	0.941965
H22	0.909318	0.078147	0.850672
O1	0.719951	0.002772	1.17538
O2	0.732081	−0.374669	1.04112

(280)

Crystal data

Monoclinic, I2/a	c = 34.0 Å
a = 17.2 Å	β = 77.4°
b = 10.1 Å	V = 5754.97 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.143902	0.018016	0.952266
C2	0.188336	−0.091353	0.959271
C3	0.269966	−0.092204	0.944498
C4	0.309732	0.014634	0.922571
C5	0.263739	0.123757	0.91609
C6	0.181627	0.12584	0.930802
C7	0.398548	−0.002053	0.909874
C8	0.519753	0.029777	0.859551
C9	0.54658	−0.089253	0.841225
C10	0.630328	−0.109454	0.827723
C11	0.684097	−0.006208	0.832819
C12	0.65339	0.114115	0.851418
C13	0.573063	0.13153	0.864717
C14	0.662057	−0.229646	0.809258
C15	0.742774	−0.246612	0.79661
C16	0.795842	−0.1444	0.8016
C17	0.767009	−0.026824	0.819305
C18	0.48955	−0.194372	0.835043
C19	0.47135	−0.301815	0.860877
C20	0.420479	−0.404263	0.852761
C21	0.388391	−0.398055	0.819386
C22	0.404666	−0.2899	0.792232
C23	0.456011	−0.186848	0.800104
C24	0.371961	−0.282236	0.757518
C25	0.389187	−0.177404	0.731249
C26	0.440389	−0.075765	0.738746
C27	0.472883	−0.080309	0.772253
C28	0.529049	−0.422216	0.9104
C29	0.553499	−0.402801	0.949903
C30	0.617439	−0.471503	0.95982
C31	0.637356	−0.452527	0.997008
C32	0.593851	−0.364793	1.02487
C33	0.530755	−0.294646	1.01547
C34	0.511377	−0.313313	0.978249
Cl1	0.305669	0.266383	0.890717
Cl2	0.676748	−0.579513	0.926388
N1	0.436632	0.051325	0.874343
N2	0.502584	−0.30796	0.895691
H1	0.609801	−0.351136	1.05382
H2	0.687392	−0.506669	1.00367
H3	0.496682	−0.225316	1.03693
H4	0.462166	−0.25799	0.971036
H5	0.69457	0.19216	0.855356
H6	0.548955	0.222524	0.87962
H7	0.859538	−0.15929	0.791458
H8	0.766029	−0.339624	0.78275
H9	0.807408	0.052355	0.823353
H10	0.621533	−0.308749	0.805513
H11	0.408841	−0.487785	0.873213
H12	0.349493	−0.476864	0.813361
H13	0.512845	−0.002306	0.777555
H14	0.45442	0.006559	0.717766
H15	0.332886	−0.361579	0.752013
H16	0.363795	−0.172695	0.70469
H17	0.508412	−0.219862	0.909229
H18	0.405864	0.107128	0.858339
H19	0.305978	−0.175726	0.949881
H20	0.159417	−0.175984	0.976074
H21	0.148122	0.212603	0.925468
H22	0.079904	0.020349	0.963645
O1	0.433202	−0.069029	0.930931
O2	0.531368	−0.529452	0.893636

(281)

Crystal data

Monoclinic, I2/a	c = 22.0 Å
a = 18.5 Å	β = 86.4°
b = 13.9 Å	V = 5631.74 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.89493	0.859373	0.049872
C2	0.941913	0.832629	0.093785
C3	0.983566	0.902577	0.120273
C4	0.980526	0.999497	0.102845
C5	0.932982	1.02479	0.058411
C6	0.890246	0.955347	0.032350
C7	1.02941	1.07159	0.130689
C8	1.08299	1.11085	0.226585
C9	1.12486	1.05877	0.265119
C10	1.17141	1.10871	0.30383
C11	1.1748	1.21153	0.301203
C12	1.13232	1.26128	0.26
C13	1.08738	1.21259	0.223588
C14	1.21586	1.06015	0.344209
C15	1.26027	1.11055	0.380571
C16	1.26284	1.21221	0.378437
C17	1.22106	1.26131	0.339389
C18	1.12399	0.951224	0.263927
C19	1.08916	0.896898	0.309667
C20	1.09482	0.795041	0.31058
C21	1.13434	0.747345	0.265402
C22	1.16895	0.798928	0.216256
C23	1.16361	0.901669	0.215213
C24	1.20868	0.750665	0.168276
C25	1.24182	0.801371	0.120781
C26	1.23663	0.902834	0.119546
C27	1.19885	0.951811	0.165586
C28	0.982646	0.987892	0.351193
C29	0.94156	1.01798	0.409252
C30	0.924588	0.958454	0.459492
C31	0.883066	0.992107	0.510047
C32	0.857643	1.0864	0.511083
C33	0.872719	1.14643	0.461274
C34	0.913407	1.11168	0.410926
Cl1	0.922593	1.14353	0.035519
Cl2	0.951884	0.837684	0.461496
N1	1.03451	1.05973	0.191771
N2	1.04601	0.940238	0.357776
H1	0.825489	1.11233	0.550708
H2	0.870583	0.943798	0.547975
H3	0.852386	1.21987	0.461435
H4	0.92456	1.15657	0.371076
H5	1.13568	1.33947	0.257825
H6	1.05503	1.25019	0.191774
H7	1.29814	1.25124	0.407446
H8	1.29393	1.07185	0.411096
H9	1.22296	1.33959	0.336998
H10	1.21475	0.981916	0.345782
H11	1.06626	0.755735	0.347421
H12	1.13866	0.6692	0.266235
H13	1.19505	1.02983	0.1639
H14	1.26259	0.942756	0.081769
H15	1.21224	0.672455	0.169783
H16	1.27194	0.763655	0.084098
H17	1.05495	0.91716	0.400095
H18	1.00191	1.01285	0.216075
H19	1.02108	0.88185	0.15399
H20	0.946036	0.757784	0.107573
H21	0.853386	0.97734	−0.001472
H22	0.861681	0.805677	0.028977
O1	1.0632	1.13262	0.100774
O2	0.959706	1.00934	0.302148

(282)

Crystal data

Triclinic, P1	α = 64.4°
a = 12.5 Å	β = 99.6°
b = 11.4 Å	γ = 95.2°
c = 11.1 Å	V = 1402.68 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.912339	0.64525	0.359433
C2	0.98224	0.681296	0.263456
C3	1.00528	0.592258	0.21662
C4	0.958536	0.466977	0.264538
C5	0.888428	0.432706	0.360703
C6	0.865513	0.520692	0.408864
C7	0.976971	0.375316	0.204425
C8	1.11857	0.214824	0.243569
C9	1.21386	0.159356	0.327609
C10	1.25918	0.053696	0.317469
C11	1.20443	0.004394	0.224548
C12	1.10727	0.063536	0.142831
C13	1.06478	0.16646	0.150677
C14	1.35795	−0.004571	0.39624
C15	1.3991	−0.10661	0.384575
C16	1.34425	−0.15593	0.293628
C17	1.24902	−0.101046	0.215279
C18	1.27071	0.2178	0.418477
C19	1.32321	0.338546	0.364995
C20	1.37678	0.396457	0.449851
C21	1.37882	0.333125	0.586402
C22	1.3275	0.209277	0.646431
C23	1.27269	0.151149	0.561629
C24	1.32858	0.142803	0.787683
C25	1.27679	0.023769	0.843699
C26	1.22126	−0.033262	0.759938
C27	1.21915	0.028711	0.622501
C28	1.31967	0.534776	0.152219
C29	1.35701	0.592197	0.015306
C30	1.35301	0.534768	−0.074594
C31	1.39756	0.597945	−0.194145
C32	1.44862	0.719187	−0.225113
C33	1.45388	0.77812	−0.13734
C34	1.40833	0.714899	−0.019181
Cl1	0.829586	0.277159	0.424178
Cl2	1.2866	0.385447	−0.048059
N1	1.07626	0.317997	0.256222
N2	1.3277	0.402918	0.225364
H1	1.48363	0.767394	−0.31823
H2	1.39141	0.551449	−0.262299
H3	1.49335	0.873004	−0.160876
H4	1.41021	0.759051	0.050464
H5	1.06604	0.025975	0.071974
H6	0.990477	0.211902	0.088594
H7	1.37767	−0.236801	0.285698
H8	1.47473	−0.149794	0.445987
H9	1.20617	−0.137611	0.144312
H10	1.40079	0.032457	0.466616
H11	1.41545	0.491532	0.40445
H12	1.4205	0.3777	0.650856
H13	1.1759	−0.015518	0.558672
H14	1.1796	−0.126891	0.804518
H15	1.37098	0.188244	0.851017
H16	1.27799	−0.026358	0.952196
H17	1.33238	0.34705	0.176153
H18	1.12178	0.347274	0.323107
H19	1.06102	0.619416	0.143129
H20	1.01938	0.778176	0.225434
H21	0.811341	0.491169	0.484235
H22	0.894036	0.714053	0.396743
O1	0.910435	0.357683	0.120225
O2	1.2952	0.606976	0.198663

(283)

Crystal data

Rhombohedral, R3	α = 90°
a = 38.2 Å	γ = 120°
c = 11.2 Å	V = 14183.5 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	−0.312405	0.163118	0.522476
C2	−0.284246	0.180467	0.614074
C3	−0.248748	0.179062	0.609389
C4	−0.240503	0.160041	0.515657
C5	−0.26914	0.143098	0.424026
C6	−0.304724	0.144737	0.427108
C7	−0.200607	0.16123	0.522471
C8	−0.168129	0.120903	0.47212
C9	−0.172668	0.082786	0.484674
C10	−0.139205	0.077025	0.458656
C11	−0.102175	0.110211	0.417151
C12	−0.099491	0.148273	0.402985
C13	−0.131377	0.153661	0.429092
C14	−0.141405	0.039134	0.473752
C15	−0.108742	0.034537	0.448668
C16	−0.072287	0.067349	0.406696
C17	−0.069174	0.104436	0.391507
C18	−0.211098	0.047253	0.525517
C19	−0.217011	0.035031	0.643455
C20	−0.252658	−0.000289	0.679949
C21	−0.282024	−0.023183	0.598943
C22	−0.277383	−0.012220	0.476797
C23	−0.241478	0.023237	0.439476
C24	−0.307165	−0.035674	0.390989
C25	−0.301818	−0.024880	0.272653
C26	−0.266222	0.009966	0.235255
C27	−0.236827	0.033461	0.316462
C28	−0.171359	0.038635	0.799576
C29	−0.142726	0.063639	0.89703
C30	−0.151473	0.082296	0.990297
C31	−0.123649	0.102446	1.08105
C32	−0.086514	0.104124	1.0791
C33	−0.077380	0.085274	0.987766
C34	−0.105548	0.064840	0.898732
Cl1	−0.26159	0.12053	0.298828
Cl2	−0.197913	0.080519	0.998398
N1	−0.201504	0.126161	0.492538
N2	−0.187488	0.056670	0.73153
H1	−0.064843	0.12	1.14978
H2	−0.131433	0.116438	1.15258
H3	−0.048519	0.086252	0.986559
H4	−0.099466	0.049181	0.828085
H5	−0.071451	0.173536	0.370263
H6	−0.128947	0.18297	0.419837
H7	−0.046781	0.063221	0.386827
H8	−0.111075	0.005290	0.461528
H9	−0.041225	0.130054	0.35967
H10	−0.169071	0.013724	0.507342
H11	−0.255883	−0.008745	0.773379
H12	−0.309311	−0.050198	0.627591
H13	−0.209396	0.060097	0.286942
H14	−0.261993	0.018243	0.141445
H15	−0.334387	−0.062568	0.42074
H16	−0.324853	−0.043161	0.207625
H17	−0.177183	0.086471	0.741903
H18	−0.228949	0.101453	0.480371
H19	−0.225974	0.19306	0.67853
H20	−0.289846	0.195186	0.688479
H21	−0.32602	0.13169	0.35401
H22	−0.340306	0.164076	0.524384
O1	−0.170238	0.191973	0.55396
O2	−0.178372	0.004235	0.781948

(284)

Crystal data

Triclinic, P1	α = 65.3°
a = 10.6 Å	β = 101.4°
b = 14.2 Å	γ = 87.8°
c = 10.8 Å	V = 1425.35 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.473419	0.136859	0.139769
C2	0.528561	0.054426	0.27051
C3	0.500365	−0.045865	0.297397
C4	0.418433	−0.067582	0.19611
C5	0.363492	0.017003	0.065655
C6	0.390217	0.118243	0.037816
C7	0.400385	−0.18115	0.243506
C8	0.380574	−0.326938	0.179
C9	0.284724	−0.355065	0.098144
C10	0.282116	−0.463715	0.131421
C11	0.377324	−0.540485	0.24732
C12	0.471854	−0.507312	0.327931
C13	0.473821	−0.403443	0.295291
C14	0.185555	−0.498369	0.054727
C15	0.184866	−0.603167	0.089635
C16	0.280207	−0.678763	0.202943
C17	0.374153	−0.647807	0.280244
C18	0.179759	−0.274811	−0.014789
C19	0.081945	−0.232145	0.023596
C20	−0.023821	−0.15969	−0.079725
C21	−0.030930	−0.130374	−0.219397
C22	0.066733	−0.170693	−0.263988
C23	0.173558	−0.243732	−0.160387
C24	0.061300	−0.140544	−0.408128
C25	0.157201	−0.180327	−0.449234
C26	0.263213	−0.252282	−0.347023
C27	0.271397	−0.283067	−0.206349
C28	−0.018225	−0.289698	0.225623
C29	0.016168	−0.338945	0.383726
C30	−0.067937	−0.323251	0.460964
C31	−0.038492	−0.377368	0.606906
C32	0.073973	−0.449371	0.677601
C33	0.157769	−0.467071	0.602765
C34	0.128443	−0.412284	0.457196
Cl1	0.254171	0.002978	−0.068115
Cl2	−0.207845	−0.232291	0.380854
N1	0.387319	−0.219961	0.145756
N2	0.086643	−0.261634	0.16662
H1	0.095589	−0.491514	0.791439
H2	−0.104317	−0.362387	0.664084
H3	0.245401	−0.523536	0.657019
H4	0.19267	−0.428393	0.39915
H5	0.543748	−0.565988	0.41659
H6	0.545691	−0.378076	0.357199
H7	0.278602	−0.761316	0.229188
H8	0.109942	−0.628053	0.029647
H9	0.447567	−0.705368	0.368448
H10	0.111416	−0.440837	−0.032060
H11	−0.099068	−0.129521	−0.045639
H12	−0.112382	−0.074873	−0.298265
H13	0.353186	−0.338475	−0.128243
H14	0.339011	−0.283452	−0.379977
H15	−0.020712	−0.084962	−0.485893
H16	0.151886	−0.156588	−0.56012
H17	0.175099	−0.277232	0.232864
H18	0.367959	−0.168969	0.042940
H19	0.540116	−0.111206	0.399304
H20	0.592963	0.068210	0.351345
H21	0.344694	0.181808	−0.063842
H22	0.494013	0.21601	0.116894
O1	0.402446	−0.236007	0.366948
O2	−0.128101	−0.280895	0.157214

(285)

Crystal data

Triclinic, P1	α = 73.2°
a = 9.2 Å	β = 88.1°
b = 14.6 Å	γ = 84.6°
c = 11.2 Å	V = 1436.39 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.370233	0.772282	0.418998
C2	0.454655	0.827138	0.467289
C3	0.541285	0.783491	0.571234
C4	0.544328	0.684756	0.627963
C5	0.459097	0.630746	0.577937
C6	0.371757	0.673971	0.474423
C7	0.646897	0.638313	0.734809
C8	0.683621	0.640922	0.953155
C9	0.657032	0.699541	1.03081
C10	0.730241	0.675471	1.14757
C11	0.829675	0.591347	1.18312
C12	0.852329	0.533666	1.10109
C13	0.781521	0.556807	0.989408
C14	0.708635	0.733103	1.23016
C15	0.781497	0.708496	1.34155
C16	0.879511	0.625166	1.37654
C17	0.902789	0.56799	1.2986
C18	0.555343	0.78817	0.990952
C19	0.602057	0.872277	0.912568
C20	0.504735	0.956471	0.874607
C21	0.363107	0.956384	0.915794
C22	0.310299	0.872889	0.997673
C23	0.407601	0.788101	1.03623
C24	0.164217	0.87159	1.0419
C25	0.115228	0.789754	1.12106
C26	0.211006	0.705575	1.15903
C27	0.353392	0.704693	1.11775
C28	0.78727	0.919251	0.75034
C29	0.947612	0.926464	0.72184
C30	1.05742	0.850722	0.746552
C31	1.20091	0.865654	0.707312
C32	1.23622	0.957063	0.642207
C33	1.12801	1.03326	0.614501
C34	0.985161	1.01728	0.652499
Cl1	0.456776	0.508025	0.64654
Cl2	1.01842	0.734403	0.825261
N1	0.608237	0.664589	0.840395
N2	0.7486	0.877425	0.871012
H1	1.34834	0.968321	0.61212
H2	1.28327	0.805177	0.72744
H3	1.15466	1.10461	0.562255
H4	0.898529	1.07512	0.628572
H5	0.927523	0.46935	1.12828
H6	0.800059	0.513189	0.92625
H7	0.936182	0.606549	1.46494
H8	0.763326	0.753555	1.40344
H9	0.978113	0.503654	1.32438
H10	0.632998	0.797146	1.20431
H11	0.544702	1.0205	0.812105
H12	0.289356	1.02123	0.886408
H13	0.426454	0.63966	1.14734
H14	0.1717	0.640929	1.2214
H15	0.091361	0.936827	1.01172
H16	0.002910	0.789523	1.15441
H17	0.826625	0.838482	0.930763
H18	0.522966	0.715077	0.8313
H19	0.606917	0.826891	0.608479
H20	0.453877	0.903857	0.424405
H21	0.305713	0.630434	0.438226
H22	0.302264	0.805759	0.337901
O1	0.753414	0.584841	0.725192
O2	0.697753	0.954638	0.667647

(286)

Crystal data

Triclinic, P1	α = 76.5°
a = 12.0 Å	β = 77.2°
b = 10.3 Å	γ = 71.6°
c = 12.3 Å	V = 1399.92 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.189987	0.884744	0.985258
C2	0.30408	0.859313	1.00742
C3	0.37257	0.946367	0.948425
C4	0.329728	1.06173	0.867834
C5	0.215066	1.08433	0.846157
C6	0.145924	0.996492	0.904004
C7	0.415811	1.14551	0.812992
C8	0.428586	1.38404	0.732268
C9	0.378131	1.52053	0.748223
C10	0.437646	1.62286	0.690262
C11	0.546415	1.58355	0.615509
C12	0.593109	1.44351	0.601424
C13	0.536771	1.34544	0.657876
C14	0.393498	1.76285	0.705603
C15	0.45322	1.85839	0.648805
C16	0.560003	1.81959	0.573932
C17	0.605496	1.68467	0.55808
C18	0.265426	1.5579	0.828184
C19	0.161956	1.64194	0.789206
C20	0.054852	1.68083	0.864414
C21	0.051022	1.63463	0.978035
C22	0.15349	1.54763	1.02277
C23	0.261942	1.50894	0.947519
C24	0.150678	1.49945	1.14039
C25	0.251011	1.4172	1.18305
C26	0.358847	1.38061	1.10911
C27	0.364288	1.42528	0.994517
C28	0.123518	1.82879	0.630518
C29	0.141304	1.87014	0.50399
C30	0.122446	1.80404	0.425646
C31	0.14501	1.85326	0.310108
C32	0.1884	1.96812	0.271669
C33	0.207923	2.03517	0.348349
C34	0.18393	1.98647	0.463224
Cl1	0.152561	1.21884	0.743068
Cl2	0.065313	1.66149	0.467232
N1	0.367878	1.28528	0.787122
N2	0.160381	1.68996	0.672411
H1	0.206371	2.00532	0.18144
H2	0.127945	1.80121	0.251322
H3	0.241539	2.12513	0.318585
H4	0.196918	2.03733	0.5251
H5	0.675797	1.41407	0.544171
H6	0.573733	1.23833	0.648006
H7	0.606142	1.89628	0.529566
H8	0.417899	1.96487	0.662224
H9	0.688118	1.65298	0.501268
H10	0.31153	1.79441	0.762991
H11	−0.023303	1.74741	0.829826
H12	−0.031420	1.66402	1.03557
H13	0.448009	1.39752	0.938591
H14	0.438496	1.31688	1.14307
H15	0.067182	1.52952	1.19643
H16	0.247844	1.38095	1.27343
H17	0.213364	1.62693	0.618926
H18	0.281041	1.32377	0.816403
H19	0.462491	0.927676	0.962636
H20	0.339714	0.771547	1.07006
H21	0.058033	1.01646	0.884198
H22	0.13518	0.817354	1.03036
O1	0.522041	1.08786	0.798158
O2	0.086330	1.91683	0.690516

(287)

Crystal data

Triclinic, P1	α = 72.1°
a = 10.9 Å	β = 98.1°
b = 13.3 Å	γ = 69.6°
c = 11.3 Å	V = 1400.1 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.7155	0.546312	0.843997
C2	0.826768	0.478668	0.953681
C3	0.950198	0.409583	0.941994
C4	0.964672	0.406979	0.821547
C5	0.851725	0.475219	0.712655
C6	0.72757	0.544437	0.723328
C7	1.10352	0.340231	0.810863
C8	1.26369	0.152699	0.825888
C9	1.2633	0.077842	0.763881
C10	1.38911	0.007629	0.748412
C11	1.51201	0.016479	0.795937
C12	1.5064	0.095276	0.85746
C13	1.3861	0.161579	0.872283
C14	1.39545	−0.069866	0.684506
C15	1.51705	−0.135617	0.669845
C16	1.63857	−0.127503	0.718143
C17	1.63565	−0.052741	0.779657
C18	1.13468	0.071308	0.709307
C19	1.09725	−0.012937	0.780968
C20	0.974743	−0.019739	0.729933
C21	0.892822	0.055899	0.608166
C22	0.927678	0.141521	0.529952
C23	1.05024	0.148999	0.58115
C24	0.845249	0.2186	0.402674
C25	0.882637	0.299382	0.327548
C26	1.00448	0.30634	0.377495
C27	1.08602	0.233396	0.501145
C28	1.14804	−0.15727	1.00372
C29	1.2693	−0.245413	1.11713
C30	1.39104	−0.321663	1.10801
C31	1.49857	−0.398037	1.21905
C32	1.48629	−0.398103	1.3402
C33	1.36586	−0.323319	1.35124
C34	1.2588	−0.248392	1.24039
Cl1	0.864194	0.473057	0.561483
Cl2	1.41262	−0.330839	0.960707
N1	1.14357	0.223023	0.845789
N2	1.18233	−0.092294	0.905171
H1	1.57094	−0.457522	1.42604
H2	1.59095	−0.457319	1.20943
H3	1.35541	−0.32356	1.44576
H4	1.16315	−0.190278	1.24646
H5	1.59982	0.102328	0.893476
H6	1.38202	0.22203	0.918947
H7	1.73399	−0.180089	0.706048
H8	1.51956	−0.194178	0.62032
H9	1.72846	−0.045211	0.816642
H10	1.30223	−0.076039	0.646311
H11	0.947015	−0.084430	0.789643
H12	0.799316	0.050068	0.569647
H13	1.17906	0.239936	0.539071
H14	1.03395	0.370184	0.317783
H15	0.751851	0.21207	0.36529
H16	0.818943	0.357787	0.229788
H17	1.28074	−0.103201	0.921791
H18	1.07048	0.193187	0.855349
H19	1.03779	0.357132	1.02707
H20	0.817706	0.479798	1.04808
H21	0.641571	0.596242	0.637039
H22	0.618599	0.600711	0.851908
O1	1.17572	0.389546	0.778151
O2	1.03193	−0.143903	1.00631

(288)

Crystal data

Triclinic, P1	α = 63.3°
a = 12.8 Å	β = 90.2°
b = 10.8 Å	γ = 91.4°
c = 11.9 Å	V = 1475.27 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.003280	0.139119	0.581514
C2	−0.102476	0.101157	0.598232
C3	−0.132738	−0.037455	0.664215
C4	−0.057916	−0.139778	0.714271
C5	0.048010	−0.099626	0.696088
C6	0.078938	0.038678	0.629987
C7	−0.090374	−0.288495	0.793566
C8	−0.157003	−0.495217	0.774232
C9	−0.225714	−0.536063	0.705741
C10	−0.251973	−0.679324	0.749663
C11	−0.20606	−0.778895	0.86227
C12	−0.134812	−0.732347	0.927027
C13	−0.110204	−0.594891	0.885009
C14	−0.323736	−0.726685	0.685597
C15	−0.348269	−0.865072	0.730773
C16	−0.302431	−0.963379	0.84189
C17	−0.232824	−0.920747	0.906075
C18	−0.270173	−0.42939	0.586893
C19	−0.347621	−0.343741	0.591321
C20	−0.387867	−0.237594	0.479892
C21	−0.34971	−0.218386	0.366022
C22	−0.27034	−0.302211	0.35641
C23	−0.229462	−0.409452	0.468464
C24	−0.229943	−0.281488	0.238793
C25	−0.151901	−0.362436	0.231426
C26	−0.110848	−0.467743	0.342102
C27	−0.148562	−0.490947	0.457702
C28	−0.409215	−0.263841	0.743177
C29	−0.42636	−0.315073	0.88145
C30	−0.505739	−0.26354	0.928379
C31	−0.514935	−0.304009	1.05628
C32	−0.443641	−0.394353	1.13915
C33	−0.363508	−0.445129	1.09445
C34	−0.355497	−0.405684	0.966783
Cl1	0.144172	−0.223376	0.753975
Cl2	−0.599319	−0.153663	0.831047
N1	−0.130141	−0.354503	0.727601
N2	−0.385272	−0.365371	0.709305
H1	−0.450936	−0.424269	1.23868
H2	−0.578153	−0.264076	1.08991
H3	−0.306379	−0.51383	1.15794
H4	−0.290246	−0.442127	0.932664
H5	−0.098773	−0.808216	1.01192
H6	−0.056566	−0.559923	0.935725
H7	−0.322468	−1.07244	0.876322
H8	−0.403525	−0.899249	0.680499
H9	−0.197134	−0.995411	0.991885
H10	−0.359278	−0.651686	0.600065
H11	−0.447395	−0.172071	0.486984
H12	−0.380542	−0.136958	0.280453
H13	−0.116594	−0.572195	0.542317
H14	−0.048787	−0.531098	0.335772
H15	−0.261855	−0.199695	0.154206
H16	−0.121408	−0.345546	0.140731
H17	−0.376208	−0.461355	0.779796
H18	−0.143393	−0.295082	0.635323
H19	−0.21558	−0.066554	0.677174
H20	−0.161823	0.179065	0.560404
H21	0.161738	0.066494	0.617001
H22	0.027543	0.247144	0.530275
O1	−0.082333	−0.34288	0.907316
O2	−0.412239	−0.141598	0.668767

(289)

Crystal data

Triclinic, P1	α = 130.7°
a = 10.5 Å	β = 55.6°
b = 12.6 Å	γ = 101.9°
c = 18.2 Å	V = 1447.55 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.120084	0.072552	0.61545
C2	0.088630	−0.049133	0.603166
C3	0.126137	−0.180204	0.494353
C4	0.192312	−0.192369	0.396611
C5	0.222128	−0.068670	0.411105
C6	0.187806	0.062817	0.51924
C7	0.225141	−0.339966	0.284658
C8	0.189207	−0.484422	0.125147
C9	0.091292	−0.574907	0.131491
C10	0.117271	−0.708976	0.023530
C11	0.240377	−0.745153	−0.087417
C12	0.336553	−0.648307	−0.088667
C13	0.312388	−0.521175	0.015138
C14	0.023124	−0.807697	0.023334
C15	0.049305	−0.935425	−0.081370
C16	0.170604	−0.970871	−0.190953
C17	0.264026	−0.877734	−0.193761
C18	−0.037637	−0.534649	0.248393
C19	−0.012668	−0.574117	0.295695
C20	−0.140445	−0.530676	0.408378
C21	−0.288725	−0.451352	0.470915
C22	−0.320216	−0.409731	0.425638
C23	−0.19303	−0.451655	0.313264
C24	−0.473206	−0.328107	0.488748
C25	−0.501211	−0.288851	0.443185
C26	−0.376039	−0.330442	0.331845
C27	−0.226042	−0.409417	0.268706
C28	0.153639	−0.756315	0.239298
C29	0.317423	−0.806156	0.197328
C30	0.377083	−0.947273	0.141361
C31	0.522183	−0.985803	0.114558
C32	0.608698	−0.883848	0.144759
C33	0.551241	−0.7433	0.200752
C34	0.406913	−0.705511	0.226623
Cl1	0.308688	−0.073954	0.293356
Cl2	0.280385	−1.08293	0.096436
N1	0.168019	−0.349258	0.230441
N2	0.137766	−0.654347	0.23611
H1	0.721269	−0.915119	0.123957
H2	0.566322	−1.09623	0.069824
H3	0.61795	−0.66295	0.22465
H4	0.361883	−0.595513	0.270678
H5	0.430966	−0.676975	−0.173451
H6	0.386887	−0.447119	0.015041
H7	0.190026	−1.07233	−0.273075
H8	−0.023531	−1.01006	−0.07998
H9	0.358048	−0.904441	−0.277811
H10	−0.069654	−0.780897	0.10745
H11	−0.118235	−0.563713	0.442993
H12	−0.384635	−0.419053	0.556924
H13	−0.131027	−0.441424	0.182779
H14	−0.39843	−0.300026	0.295528
H15	−0.56858	−0.297145	0.574346
H16	−0.619178	−0.226324	0.492336
H17	0.235389	−0.625911	0.197381
H18	0.121682	−0.256645	0.259398
H19	0.103983	−0.276619	0.482653
H20	0.035827	−0.04211	0.678029
H21	0.214625	0.156192	0.526958
H22	0.092467	0.175518	0.699877
O1	0.297048	−0.446085	0.248888
O2	0.041518	−0.799845	0.278855

(290)

Crystal data

Trigonal, P32	c = 26.0 Å
a = 9.8 Å	V = 2187.18 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.118523	0.883355	0.004407
C2	0.124849	1.01824	−0.014739
C3	0.113853	1.12217	0.018781
C4	0.096186	1.09344	0.071579
C5	0.088695	0.956548	0.089982
C6	0.100901	0.852351	0.056848
C7	0.073412	1.20221	0.106861
C8	0.246556	1.47147	0.142914
C9	0.403631	1.58624	0.148583
C10	0.442883	1.72521	0.176947
C11	0.321135	1.74358	0.199671
C12	0.16374	1.62302	0.193032
C13	0.125977	1.49041	0.16547
C14	0.600318	1.84718	0.183475
C15	0.634695	1.97925	0.211175
C16	0.51411	1.99684	0.233781
C17	0.360609	1.88115	0.228
C18	0.529366	1.56488	0.124689
C19	0.610227	1.50956	0.153964
C20	0.728456	1.48664	0.131369
C21	0.762505	1.51704	0.080249
C22	0.683027	1.57184	0.048714
C23	0.565025	1.59639	0.071317
C24	0.717406	1.60288	−0.004226
C25	0.638874	1.65626	−0.034057
C26	0.522529	1.68132	−0.011795
C27	0.486473	1.6524	0.039473
C28	0.643722	1.44004	0.24333
C29	0.567852	1.41135	0.295453
C30	0.408048	1.3174	0.306458
C31	0.353168	1.29959	0.356733
C32	0.457433	1.37646	0.396629
C33	0.617022	1.46934	0.386556
C34	0.670806	1.48499	0.336469
Cl1	0.067175	0.914874	0.155317
Cl2	0.270821	1.21265	0.258779
N1	0.212965	1.33856	0.114053
N2	0.570427	1.47714	0.205826
H1	0.413504	1.36244	0.435664
H2	0.228906	1.22465	0.364107
H3	0.699174	1.5287	0.417634
H4	0.794923	1.55428	0.327714
H5	0.070952	1.63677	0.210385
H6	0.005690	1.39762	0.160769
H7	0.543159	2.10192	0.255579
H8	0.755962	2.07136	0.21566
H9	0.26655	1.89331	0.245099
H10	0.693606	1.8348	0.165986
H11	0.790252	1.44578	0.155411
H12	0.852686	1.4985	0.063199
H13	0.397798	1.6733	0.056379
H14	0.461388	1.72465	−0.035419
H15	0.807636	1.58355	−0.020812
H16	0.666199	1.67976	−0.074629
H17	0.476876	1.48649	0.216747
H18	0.307616	1.34257	0.097325
H19	0.119083	1.22796	0.004097
H20	0.138363	1.04274	−0.055650
H21	0.096319	0.747943	0.072362
H22	0.127375	0.801523	−0.021400
O1	−0.052327	1.17031	0.125369
O2	0.764954	1.43668	0.237581

(291)

Crystal data

Triclinic, P1	α = 69.5°
a = 11.4 Å	β = 100.0°
b = 13.4 Å	γ = 76.7°
c = 10.7 Å	V = 1438.85 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.198436	0.909525	0.036005
C2	0.186054	0.829721	0.153163
C3	0.292374	0.749285	0.252911
C4	0.412998	0.745166	0.239346
C5	0.423145	0.827066	0.121253
C6	0.316932	0.908704	0.020593
C7	0.519076	0.653494	0.356831
C8	0.724175	0.514073	0.411726
C9	0.779502	0.425936	0.380194
C10	0.894056	0.342747	0.473657
C11	0.949233	0.352583	0.596829
C12	0.889184	0.444978	0.623316
C13	0.779858	0.524097	0.533659
C14	0.954825	0.249508	0.44887
C15	1.0641	0.170536	0.541371
C16	1.11881	0.180802	0.662597
C17	1.0622	0.270164	0.689471
C18	0.722648	0.416713	0.250731
C19	0.654283	0.344058	0.250132
C20	0.606074	0.332427	0.127111
C21	0.625011	0.393726	0.005063
C22	0.694145	0.469573	−0.000550
C23	0.744182	0.480659	0.123463
C24	0.715868	0.533479	−0.125415
C25	0.784866	0.605307	−0.128584
C26	0.835533	0.615741	−0.006067
C27	0.815759	0.555131	0.116702
C28	0.679076	0.160032	0.425834
C29	0.626662	0.101648	0.539353
C30	0.698873	0.007950	0.660358
C31	0.642285	−0.049913	0.753702
C32	0.51234	−0.016356	0.725419
C33	0.438701	0.075388	0.604416
C34	0.496026	0.133503	0.512441
Cl1	0.567947	0.835309	0.095109
Cl2	0.861204	−0.036014	0.700954
N1	0.61356	0.598853	0.318733
N2	0.633323	0.275119	0.372541
H1	0.469033	−0.062503	0.798502
H2	0.70071	−0.121106	0.847905
H3	0.337224	0.101276	0.581415
H4	0.439533	0.20447	0.416823
H5	0.931887	0.452635	0.71674
H6	0.733598	0.593979	0.554828
H7	1.20531	0.117807	0.734575
H8	1.1083	0.099220	0.520944
H9	1.10309	0.278956	0.782739
H10	0.912954	0.239394	0.357212
H11	0.554338	0.273274	0.132546
H12	0.587466	0.384582	−0.088991
H13	0.856047	0.562957	0.210728
H14	0.890975	0.671913	−0.008687
H15	0.676986	0.524201	−0.21899
H16	0.801023	0.653775	−0.224982
H17	0.599115	0.310777	0.432883
H18	0.60166	0.615894	0.217222
H19	0.285183	0.687523	0.346376
H20	0.093897	0.830254	0.166752
H21	0.328459	0.971442	−0.068782
H22	0.116197	0.973273	−0.043107
O1	0.51531	0.629976	0.476231
O2	0.746722	0.109267	0.377132

(292)

Crystal data

Monoclinic, P21/a	c = 13.5 Å
a = 15.8 Å	β = 65.7°
b = 14.7 Å	V = 2850.43 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.014017	0.479303	0.360178
C2	−0.018618	0.390258	0.380098
C3	−0.085669	0.361661	0.345314
C4	−0.121229	0.420554	0.290047
C5	−0.087415	0.509992	0.270795
C6	−0.020146	0.538999	0.305411
C7	−0.194983	0.387153	0.255587
C8	−0.231148	0.246197	0.176587
C9	−0.211857	0.15324	0.164577
C10	−0.264824	0.094954	0.127121
C11	−0.336537	0.132653	0.101217
C12	−0.35343	0.227488	0.114511
C13	−0.302765	0.283108	0.150978
C14	−0.248787	−0.000423	0.114519
C15	−0.300383	−0.054851	0.077441
C16	−0.370825	−0.017231	0.051348
C17	−0.388467	0.074622	0.063417
C18	−0.13426	0.116022	0.188235
C19	−0.048997	0.099134	0.10242
C20	0.028037	0.069961	0.122254
C21	0.018459	0.057428	0.227113
C22	−0.067304	0.072708	0.317212
C23	−0.145294	0.102014	0.297768
C24	−0.077491	0.060574	0.425889
C25	−0.160909	0.076918	0.512066
C26	−0.238036	0.105821	0.492889
C27	−0.230644	0.117881	0.388447
C28	0.032162	0.15607	−0.087104
C29	0.013760	0.172022	−0.186785
C30	0.083728	0.16853	−0.292829
C31	0.063774	0.184963	−0.382793
C32	−0.026117	0.20587	−0.368693
C33	−0.096604	0.210155	−0.264345
C34	−0.076396	0.193062	−0.175078
Cl1	−0.124281	0.587322	0.199562
Cl2	0.197289	0.139897	−0.318701
N1	−0.176122	0.301492	0.210407
N2	−0.040371	0.113879	−0.004290
H1	−0.040668	0.218912	−0.439484
H2	0.11947	0.180841	−0.463636
H3	−0.166981	0.227184	−0.25212
H4	−0.131541	0.200015	−0.093941
H5	−0.407978	0.256507	0.094979
H6	−0.316469	0.355455	0.162073
H7	−0.411067	−0.061086	0.022209
H8	−0.287117	−0.127636	0.068632
H9	−0.442895	0.104349	0.044175
H10	−0.195538	−0.030159	0.135772
H11	0.094000	0.059806	0.053593
H12	0.077638	0.035400	0.2424
H13	−0.290209	0.139679	0.373976
H14	−0.303899	0.118344	0.561376
H15	−0.017758	0.038059	0.439781
H16	−0.167882	0.067495	0.595057
H17	−0.097492	0.099762	−0.017201
H18	−0.11687	0.271959	0.205753
H19	−0.11289	0.292767	0.363718
H20	0.007327	0.34324	0.423201
H21	0.005308	0.608379	0.288415
H22	0.066426	0.502715	0.386853
O1	−0.263901	0.431053	0.268138
O2	0.103346	0.178747	−0.079772

(293)

Crystal data

Triclinic, P1	α = 70.5°
a = 10.1 Å	β = 91.8°
b = 11.8 Å	γ = 100.7°
c = 12.7 Å	V = 1404.52 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.106785	0.725214	0.526823
C2	0.167307	0.75648	0.61542
C3	0.205442	0.878989	0.605211
C4	0.186075	0.9727	0.507198
C5	0.123413	0.93893	0.41932
C6	0.084205	0.816293	0.42926
C7	0.234519	1.10427	0.496376
C8	0.264514	1.24843	0.601547
C9	0.297981	1.25606	0.70606
C10	0.350102	1.37353	0.715987
C11	0.363621	1.48039	0.619237
C12	0.325369	1.46752	0.515299
C13	0.277478	1.35539	0.50574
C14	0.391523	1.38817	0.819002
C15	0.441485	1.50198	0.82556
C16	0.453198	1.60748	0.729848
C17	0.415195	1.59637	0.628734
C18	0.286737	1.14474	0.80712
C19	0.195716	1.12629	0.893727
C20	0.186834	1.02332	0.992437
C21	0.267702	0.939445	1.0038
C22	0.362456	0.95365	0.918471
C23	0.373407	1.0581	0.819612
C24	0.447206	0.867622	0.929621
C25	0.540662	0.883956	0.847227
C26	0.553797	0.988404	0.75037
C27	0.472636	1.07332	0.736891
C28	0.075291	1.24908	0.964112
C29	−0.027550	1.33157	0.943222
C30	−0.069878	1.40682	0.842268
C31	−0.164392	1.47962	0.840293
C32	−0.218947	1.47886	0.939382
C33	−0.177957	1.40588	1.04082
C34	−0.083165	1.33457	1.04173
Cl1	0.085865	1.04615	0.296432
Cl2	−0.007509	1.41831	0.7117
N1	0.214751	1.1341	0.589568
N2	0.106353	1.20785	0.881268
H1	−0.29274	1.53579	0.936809
H2	−0.193895	1.53692	0.760413
H3	−0.219196	1.40496	1.11895
H4	−0.047277	1.27858	1.11944
H5	0.334654	1.54903	0.441711
H6	0.250136	1.34625	0.425818
H7	0.492641	1.69683	0.736372
H8	0.472419	1.51053	0.905501
H9	0.424303	1.67657	0.553936
H10	0.383893	1.30822	0.893624
H11	0.115474	1.01292	1.05825
H12	0.259773	0.860142	1.07926
H13	0.484705	1.15398	0.662605
H14	0.629075	1.00216	0.685956
H15	0.437161	0.788419	1.00535
H16	0.605234	0.817453	0.856711
H17	0.080532	1.25111	0.802603
H18	0.173711	1.06584	0.658676
H19	0.25671	0.903017	0.673371
H20	0.185718	0.686218	0.691969
H21	0.035460	0.793303	0.359984
H22	0.076355	0.629922	0.533271
O1	0.291674	1.17691	0.410822
O2	0.125884	1.21893	1.05557

(294)

Crystal data

Triclinic, P1	α = 100.0°
a = 10.0 Å	β = 102.0°
b = 14.5 Å	γ = 116.3°
c = 11.9 Å	V = 1427.82 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.190571	0.981852	0.015693
C2	0.083148	0.87234	−0.039427
C3	0.129603	0.796907	−0.022625
C4	0.282832	0.828603	0.048106
C5	0.389169	0.939323	0.102998
C6	0.343201	1.01535	0.087390
C7	0.331761	0.745281	0.056659
C8	0.269602	0.578286	0.107678
C9	0.276696	0.553814	0.216078
C10	0.306069	0.467468	0.230533
C11	0.330909	0.409471	0.134428
C12	0.325649	0.439016	0.026434
C13	0.295733	0.52067	0.013096
C14	0.313692	0.438374	0.339018
C15	0.343452	0.355888	0.350994
C16	0.367126	0.298283	0.255504
C17	0.361029	0.324785	0.149483
C18	0.258797	0.617394	0.319291
C19	0.390263	0.712242	0.399712
C20	0.375781	0.771601	0.50066
C21	0.232537	0.734971	0.519821
C22	0.096137	0.638681	0.441326
C23	0.109764	0.578655	0.339597
C24	−0.052149	0.600514	0.460868
C25	−0.182728	0.506762	0.383348
C26	−0.169648	0.447149	0.282694
C27	−0.027445	0.481993	0.261175
C28	0.682693	0.823266	0.452411
C29	0.811296	0.837836	0.397769
C30	0.964305	0.867557	0.46872
C31	1.08285	0.883996	0.416492
C32	1.0518	0.872263	0.29344
C33	0.901306	0.843146	0.221673
C34	0.782984	0.826051	0.273746
Cl1	0.579618	0.98588	0.196233
Cl2	1.01429	0.880304	0.622117
N1	0.23479	0.660359	0.090602
N2	0.533245	0.746818	0.37526
H1	1.14573	0.885952	0.254204
H2	1.19929	0.90575	0.473484
H3	0.875128	0.834194	0.125555
H4	0.667475	0.806127	0.216331
H5	0.345421	0.395442	−0.046753
H6	0.292018	0.543042	−0.069698
H7	0.390502	0.233267	0.266279
H8	0.348923	0.334856	0.434833
H9	0.379632	0.281265	0.075411
H10	0.295766	0.482395	0.412887
H11	0.479845	0.844519	0.561949
H12	0.222652	0.780886	0.597434
H13	−0.018387	0.435308	0.183822
H14	−0.273099	0.372838	0.22176
H15	−0.060546	0.64713	0.538804
H16	−0.29591	0.478206	0.399213
H17	0.526744	0.699911	0.298154
H18	0.165919	0.672697	0.136158
H19	0.046824	0.711183	−0.066018
H20	−0.036140	0.845598	−0.095564
H21	0.427689	1.10043	0.132007
H22	0.156046	1.04182	0.003596
O1	0.446294	0.750779	0.029755
O2	0.709385	0.874463	0.555176

(295)

Crystal data

Triclinic, P1	α = 100.0°
a = 9.4 Å	β = 95.8°
b = 11.3 Å	γ = 59.0°
c = 15.5 Å	V = 1389.29 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.078674	0.312895	0.876451
C2	0.154568	0.186783	0.909215
C3	0.083065	0.174084	0.978487
C4	−0.065703	0.283852	1.01628
C5	−0.139546	0.409999	0.982213
C6	−0.067562	0.424585	0.913379
C7	−0.131304	0.254472	1.08974
C8	−0.390496	0.2867	1.14423
C9	−0.41685	0.358798	1.22836
C10	−0.516018	0.344712	1.28597
C11	−0.590439	0.262203	1.25494
C12	−0.564195	0.194836	1.16735
C13	−0.466248	0.206447	1.11358
C14	−0.545195	0.412432	1.37368
C15	−0.641731	0.398405	1.42753
C16	−0.714826	0.316589	1.39666
C17	−0.68958	0.25006	1.31205
C18	−0.354857	0.456554	1.26008
C19	−0.213367	0.417272	1.31265
C20	−0.164073	0.514745	1.34916
C21	−0.255485	0.649265	1.33243
C22	−0.400587	0.694333	1.27888
C23	−0.452084	0.597179	1.24274
C24	−0.496419	0.833402	1.26125
C25	−0.638862	0.876341	1.21078
C26	−0.691855	0.781181	1.17626
C27	−0.601041	0.645322	1.19188
C28	−0.046026	0.236287	1.4048
C29	0.059833	0.082264	1.40957
C30	0.035784	−0.025529	1.36625
C31	0.142765	−0.162638	1.38117
C32	0.275472	−0.194266	1.43971
C33	0.300142	−0.088461	1.48468
C34	0.192068	0.047695	1.47007
Cl1	−0.321053	0.556987	1.02516
Cl2	−0.13025	0.003624	1.29401
N1	−0.296163	0.297702	1.08302
N2	−0.114706	0.277012	1.32613
H1	0.358331	−0.301509	1.45058
H2	0.119821	−0.243397	1.34687
H3	0.402431	−0.111903	1.53133
H4	0.205544	0.132798	1.5057
H5	−0.621877	0.132894	1.14355
H6	−0.442786	0.152765	1.04684
H7	−0.790766	0.306383	1.44002
H8	−0.661534	0.45051	1.49463
H9	−0.745112	0.18665	1.28746
H10	−0.488831	0.474965	1.39823
H11	−0.054031	0.48051	1.39074
H12	−0.216916	0.723615	1.36021
H13	−0.643302	0.573119	1.16539
H14	−0.805702	0.815825	1.13724
H15	−0.454989	0.905955	1.28884
H16	−0.71141	0.983344	1.19778
H17	−0.092065	0.205663	1.27175
H18	−0.358368	0.342367	1.02991
H19	0.14206	0.077306	1.00602
H20	0.269495	0.098891	0.881345
H21	−0.127244	0.524343	0.889633
H22	0.133254	0.325144	0.822544
O1	−0.038047	0.189226	1.14666
O2	−0.061206	0.318711	1.47079

(296)

Crystal data

Triclinic, P1	α = 100.7°
a = 10.3 Å	β = 80.4°
b = 9.3 Å	γ = 74.7°
c = 15.8 Å	V = 1400.53 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.102026	0.145821	0.92522
C2	0.027167	0.275197	0.992436
C3	0.096988	0.356741	1.04016
C4	0.241738	0.311118	1.02347
C5	0.314771	0.181166	0.955188
C6	0.24576	0.099386	0.906148
C7	0.300662	0.41167	1.08161
C8	0.483017	0.418052	1.16246
C9	0.439883	0.459913	1.25326
C10	0.516342	0.536107	1.30338
C11	0.636945	0.563111	1.25888
C12	0.678102	0.514965	1.16568
C13	0.602777	0.444334	1.11846
C14	0.476036	0.585697	1.39664
C15	0.55141	0.658076	1.44332
C16	0.670868	0.684205	1.39929
C17	0.712535	0.637704	1.30904
C18	0.317118	0.426433	1.2997
C19	0.186707	0.533082	1.32315
C20	0.073456	0.501615	1.37271
C21	0.091165	0.365944	1.39732
C22	0.222207	0.252465	1.37366
C23	0.336629	0.283291	1.32444
C24	0.242301	0.110578	1.39772
C25	0.37044	0.002372	1.37456
C26	0.484183	0.032758	1.32643
C27	0.467805	0.169548	1.30208
C28	0.072738	0.806001	1.34424
C29	0.042632	0.935104	1.29891
C30	−0.083778	1.05392	1.3258
C31	−0.107481	1.17564	1.28495
C32	−0.005987	1.18214	1.21723
C33	0.119652	1.06563	1.18932
C34	0.142375	0.944212	1.22986
Cl1	0.495592	0.116684	0.924493
Cl2	−0.220709	1.05509	1.40678
N1	0.411146	0.339812	1.11014
N2	0.162785	0.669165	1.29322
H1	−0.025815	1.27818	1.18637
H2	−0.206661	1.26471	1.30682
H3	0.199884	1.06898	1.13641
H4	0.241534	0.854759	1.20848
H5	0.770139	0.535439	1.13212
H6	0.6324	0.408147	1.04696
H7	0.729483	0.74155	1.43705
H8	0.518626	0.695942	1.5147
H9	0.804191	0.657717	1.27454
H10	0.38376	0.56664	1.43064
H11	−0.026889	0.588053	1.3912
H12	0.003619	0.343206	1.43502
H13	0.556442	0.192137	1.2657
H14	0.585671	−0.052503	1.30867
H15	0.153842	0.088945	1.43515
H16	0.384576	−0.106135	1.39339
H17	0.199193	0.655382	1.22737
H18	0.448197	0.224175	1.09118
H19	0.041160	0.459496	1.09187
H20	−0.085137	0.31275	1.00738
H21	0.305584	0.000260	0.853076
H22	0.049022	0.081004	0.886925
O1	0.245754	0.551416	1.10341
O2	0.020556	0.823099	1.42189

(297)

Crystal data

Triclinic, P1	α = 98.5°
a = 14.0 Å	β = 91.3°
b = 10.6 Å	γ = 73.7°
c = 10.2 Å	V = 1436.78 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.10173	0.268418	0.947301
C2	0.142611	0.316483	1.06329
C3	0.162165	0.438238	1.07404
C4	0.143772	0.514063	0.969907
C5	0.102964	0.463254	0.854136
C6	0.081422	0.342108	0.843059
C7	0.171671	0.642258	0.99946
C8	0.252881	0.79108	0.913186
C9	0.247199	0.865101	0.810105
C10	0.292208	0.972031	0.825442
C11	0.342917	0.999645	0.944695
C12	0.346322	0.921225	1.04651
C13	0.302738	0.820223	1.03207
C14	0.287491	1.05358	0.725611
C15	0.332078	1.15454	0.74227
C16	0.383388	1.18017	0.859664
C17	0.388077	1.10432	0.95895
C18	0.194159	0.83789	0.685173
C19	0.247814	0.78751	0.566229
C20	0.198617	0.76497	0.445333
C21	0.096929	0.792913	0.444456
C22	0.038626	0.845292	0.562123
C23	0.087737	0.868895	0.683867
C24	−0.066741	0.875556	0.561603
C25	−0.122169	0.928057	0.676375
C26	−0.073910	0.953103	0.796632
C27	0.028194	0.924435	0.800461
C28	0.415758	0.75248	0.464523
C29	0.523475	0.71136	0.503322
C30	0.5921	0.602111	0.431684
C31	0.691946	0.566914	0.466784
C32	0.724365	0.641192	0.573409
C33	0.657163	0.749991	0.645761
C34	0.557381	0.784021	0.610933
Cl1	0.073050	0.549814	0.719118
Cl2	0.555098	0.503881	0.300152
N1	0.212981	0.682413	0.898095
N2	0.352058	0.758224	0.567243
H1	0.802481	0.613336	0.599714
H2	0.743506	0.481179	0.410374
H3	0.682134	0.808443	0.728877
H4	0.50471	0.870099	0.66598
H5	0.384829	0.94209	1.13755
H6	0.304975	0.761702	1.11092
H7	0.418301	1.26022	0.87147
H8	0.327337	1.21554	0.664382
H9	0.426439	1.12363	1.05058
H10	0.247445	1.03585	0.635379
H11	0.242904	0.727405	0.35485
H12	0.059547	0.775029	0.351666
H13	0.064343	0.944731	0.893522
H14	−0.117939	0.995565	0.887164
H15	−0.102898	0.856618	0.468019
H16	−0.202932	0.950865	0.674895
H17	0.383325	0.745348	0.656574
H18	0.2027	0.643283	0.803885
H19	0.191822	0.47936	1.1645
H20	0.158434	0.259838	1.14551
H21	0.048541	0.306931	0.752515
H22	0.085216	0.173731	0.937562
O1	0.162796	0.700327	1.11322
O2	0.389919	0.776465	0.353854

(298)

Crystal data

Monoclinic, P21/c	c = 10.6 Å
a = 11.0 Å	β = 72.7°
b = 26.1 Å	V = 2899.91 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.342175	0.434737	0.070892
C2	0.412527	0.459228	0.142813
C3	0.398499	0.51174	0.165622
C4	0.316052	0.540347	0.115114
C5	0.246704	0.515264	0.042711
C6	0.258863	0.462612	0.020814
C7	0.312027	0.597757	0.133057
C8	0.20413	0.66286	0.30391
C9	0.117654	0.667851	0.429724
C10	0.086137	0.718005	0.484373
C11	0.138305	0.7621	0.407387
C12	0.224033	0.754828	0.27982
C13	0.257357	0.706835	0.228874
C14	0.004371	0.725869	0.61439
C15	−0.025868	0.774554	0.663598
C16	0.023957	0.818038	0.586116
C17	0.10485	0.811706	0.460899
C18	0.065724	0.621209	0.508719
C19	−0.063417	0.608656	0.534874
C20	−0.114185	0.563276	0.605164
C21	−0.036524	0.530461	0.646231
C22	0.095031	0.540676	0.621231
C23	0.146067	0.58657	0.552643
C24	0.17626	0.506841	0.663133
C25	0.303417	0.517759	0.639936
C26	0.354104	0.563618	0.574355
C27	0.277691	0.597102	0.532305
C28	−0.268443	0.6351	0.494108
C29	−0.322989	0.681354	0.445631
C30	−0.390643	0.677998	0.353077
C31	−0.445637	0.721377	0.316171
C32	−0.434553	0.768716	0.372224
C33	−0.367458	0.772895	0.464103
C34	−0.31187	0.729474	0.499621
Cl1	0.142014	0.549706	−0.019878
Cl2	−0.404663	0.620136	0.277748
N1	0.23334	0.613539	0.252371
N2	−0.14233	0.640804	0.487928
H1	−0.478241	0.802319	0.343215
H2	−0.49648	0.717679	0.243304
H3	−0.358079	0.809745	0.507936
H4	−0.259077	0.732587	0.571194
H5	0.264358	0.788363	0.221411
H6	0.323179	0.701231	0.131437
H7	−0.000821	0.856271	0.626228
H8	−0.087830	0.779599	0.763633
H9	0.145171	0.84482	0.400652
H10	−0.032942	0.692681	0.675465
H11	−0.214413	0.555031	0.622188
H12	−0.076168	0.495612	0.698797
H13	0.317373	0.632589	0.483636
H14	0.454253	0.572744	0.558056
H15	0.135324	0.471973	0.714764
H16	0.364758	0.491568	0.672728
H17	−0.098642	0.672838	0.442338
H18	0.185161	0.585356	0.312263
H19	0.451952	0.531172	0.222735
H20	0.477371	0.437431	0.182026
H21	0.203267	0.443956	−0.035095
H22	0.351966	0.393686	0.053199
O1	0.377599	0.625917	0.048266
O2	−0.333858	0.59769	0.537758

(299)

Crystal data

Triclinic, P1	α = 71.6°
a = 15.6 Å	β = 93.7°
b = 10.3 Å	γ = 72.7°
c = 9.7 Å	V = 1390.42 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.979546	0.640447	0.570191
C2	1.07309	0.614399	0.576834
C3	1.10673	0.666861	0.449524
C4	1.04842	0.743285	0.313265
C5	0.954829	0.767563	0.309111
C6	0.920132	0.717624	0.436474
C7	1.09352	0.793911	0.183958
C8	1.12354	0.767164	−0.052291
C9	1.21678	0.691041	−0.024807
C10	1.2654	0.704534	−0.145677
C11	1.21679	0.791054	−0.29178
C12	1.12107	0.860842	−0.31421
C13	1.07553	0.849605	−0.197307
C14	1.36095	0.632661	−0.125977
C15	1.40593	0.647694	−0.244083
C16	1.3579	0.734309	−0.388104
C17	1.26529	0.803943	−0.41116
C18	1.26376	0.588862	0.1265
C19	1.32284	0.621708	0.212971
C20	1.37044	0.520155	0.353278
C21	1.35633	0.389782	0.406043
C22	1.2949	0.35302	0.323595
C23	1.24798	0.453563	0.180906
C24	1.27988	0.218579	0.378836
C25	1.22151	0.182907	0.296882
C26	1.17626	0.280828	0.154865
C27	1.18922	0.412283	0.098209
C28	1.40612	0.796236	0.187634
C29	1.39446	0.951093	0.099305
C30	1.42575	1.04014	0.157819
C31	1.41586	1.18157	0.070835
C32	1.37521	1.2361	−0.076649
C33	1.34377	1.14968	−0.137206
C34	1.35313	1.00911	−0.049331
Cl1	0.876459	0.86581	0.144714
Cl2	1.47475	0.981314	0.341999
N1	1.07412	0.756831	0.06599
N2	1.33066	0.759987	0.159432
H1	1.36819	1.34638	−0.143696
H2	1.43999	1.24805	0.120035
H3	1.31222	1.19109	−0.252392
H4	1.33016	0.940536	−0.097188
H5	1.08422	0.924907	−0.425696
H6	1.0025	0.905893	−0.213433
H7	1.3944	0.745204	−0.480405
H8	1.47916	0.592365	−0.226513
H9	1.22753	0.87025	−0.521689
H10	1.39823	0.565367	−0.015652
H11	1.41781	0.548063	0.415639
H12	1.39256	0.312177	0.513875
H13	1.15502	0.485498	−0.012094
H14	1.13108	0.251577	0.089300
H15	1.31594	0.14366	0.487842
H16	1.21052	0.079473	0.340329
H17	1.27135	0.840736	0.104681
H18	1.02442	0.712241	0.066686
H19	1.17928	0.649498	0.452642
H20	1.1197	0.554332	0.681131
H21	0.846996	0.740111	0.429784
H22	0.952321	0.601094	0.669278
O1	1.14745	0.857839	0.190679
O2	1.47647	0.712426	0.271392

(300)

Crystal data

Monoclinic, P21/c	c = 11.6 Å
a = 9.4 Å	β = 83.1°
b = 25.7 Å	V = 2782.47 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.081432	0.591134	0.105847
C2	0.163306	0.549526	0.058243
C3	0.304309	0.54492	0.079399
C4	0.365881	0.580591	0.150122
C5	0.28119	0.621755	0.197934
C6	0.140458	0.627423	0.175126
C7	0.519038	0.569733	0.166222
C8	0.695921	0.558437	0.300622
C9	0.763479	0.591217	0.372004
C10	0.903007	0.578076	0.398892
C11	0.971123	0.532181	0.349789
C12	0.898538	0.500708	0.275194
C13	0.764376	0.513206	0.250858
C14	0.977078	0.609719	0.472099
C15	1.1115	0.596341	0.495884
C16	1.17852	0.550813	0.447769
C17	1.10961	0.519495	0.376163
C18	0.692176	0.640337	0.416076
C19	0.699205	0.684728	0.346712
C20	0.629968	0.731358	0.388407
C21	0.552338	0.73236	0.49628
C22	0.539061	0.68783	0.568955
C23	0.609983	0.641057	0.528031
C24	0.458043	0.688461	0.680158
C25	0.446517	0.644703	0.748921
C26	0.516373	0.598374	0.708719
C27	0.596108	0.596512	0.601273
C28	0.820182	0.722076	0.160381
C29	0.885791	0.702243	0.04376
C30	1.01831	0.719519	−0.009928
C31	1.07388	0.700961	−0.119019
C32	0.997408	0.664737	−0.17597
C33	0.866304	0.646645	−0.123579
C34	0.811843	0.665157	−0.014313
Cl1	0.349157	0.668773	0.284702
Cl2	1.12016	0.763512	0.058820
N1	0.555328	0.569662	0.277096
N2	0.77806	0.68236	0.236617
H1	1.04149	0.650512	−0.261182
H2	1.17719	0.714869	−0.158143
H3	0.806434	0.617946	−0.166578
H4	0.710052	0.650504	0.026587
H5	0.951255	0.465987	0.237358
H6	0.709204	0.489123	0.193824
H7	1.28479	0.540716	0.467336
H8	1.1668	0.621026	0.552131
H9	1.16057	0.484439	0.338373
H10	0.925794	0.644791	0.509107
H11	0.641696	0.76566	0.333771
H12	0.499468	0.768183	0.527494
H13	0.650136	0.560768	0.571389
H14	0.50725	0.563859	0.763426
H15	0.404779	0.724404	0.710079
H16	0.38399	0.645607	0.834083
H17	0.812833	0.646298	0.211921
H18	0.488692	0.586864	0.340813
H19	0.371072	0.513529	0.040823
H20	0.11788	0.521086	0.003852
H21	0.078582	0.660333	0.211955
H22	−0.028655	0.595566	0.089064
O1	0.603905	0.558994	0.081079
O2	0.804596	0.768241	0.182185

(301)

Crystal data

Monoclinic, P21/n	c = 14.8 Å
a = 10.5 Å	β = 77.8°
b = 18.8 Å	V = 2866.19 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.785234	0.471188	0.664371
C2	0.698339	0.505487	0.734628
C3	0.728516	0.572159	0.764405
C4	0.844831	0.606193	0.724043
C5	0.931092	0.570792	0.653206
C6	0.901835	0.503679	0.62393
C7	0.873094	0.679458	0.755283
C8	0.867279	0.741073	0.907003
C9	0.831497	0.731754	1.00276
C10	0.851688	0.787491	1.06334
C11	0.910077	0.852251	1.02518
C12	0.945836	0.859037	0.927668
C13	0.925691	0.805506	0.869592
C14	0.815159	0.781154	1.16121
C15	0.835613	0.83597	1.2178
C16	0.893529	0.89991	1.17989
C17	0.92987	0.907622	1.0855
C18	0.768032	0.663888	1.03943
C19	0.638273	0.651032	1.04054
C20	0.580839	0.584286	1.06733
C21	0.653347	0.531101	1.09415
C22	0.78591	0.541594	1.09591
C23	0.844473	0.60863	1.0679
C24	0.861856	0.48706	1.12381
C25	0.990655	0.49786	1.1238
C26	1.04893	0.563901	1.09554
C27	0.977867	0.61795	1.06825
C28	0.488972	0.70087	0.948444
C29	0.425746	0.769952	0.932038
C30	0.461505	0.807411	0.848879
C31	0.398988	0.870374	0.835259
C32	0.30001	0.896354	0.904896
C33	0.264034	0.860025	0.988404
C34	0.327505	0.797447	1.00177
Cl1	1.08023	0.6071	0.601392
Cl2	0.586936	0.777577	0.761724
N1	0.847597	0.684602	0.850384
N2	0.561207	0.705795	1.01516
H1	0.251454	0.945399	0.893662
H2	0.428852	0.89865	0.770271
H3	0.187109	0.880334	1.04298
H4	0.300324	0.768634	1.06671
H5	0.990445	0.908269	0.898494
H6	0.952648	0.810873	0.795047
H7	0.909197	0.942754	1.2255
H8	0.807161	0.830044	1.29251
H9	0.974514	0.956603	1.05545
H10	0.771134	0.732	1.19091
H11	0.479518	0.576429	1.06563
H12	0.609393	0.479831	1.11479
H13	1.02316	0.668644	1.04666
H14	1.15098	0.572044	1.09537
H15	0.816122	0.436303	1.14507
H16	1.04806	0.455657	1.14525
H17	0.58117	0.755503	1.03387
H18	0.814828	0.639807	0.885246
H19	0.657694	0.599141	0.817509
H20	0.606574	0.480903	0.766236
H21	0.9712	0.477389	0.5696
H22	0.762869	0.419023	0.640605
O1	0.914405	0.7275	0.702141
O2	0.47339	0.645999	0.908429

(302)

Crystal data

Triclinic, P1	α = 96.1°
a = 8.8 Å	β = 74.6°
b = 15.3 Å	γ = 87.8°
c = 11.1 Å	V = 1423.06 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.662558	0.946022	0.043555
C2	0.760399	1.01521	0.019343
C3	0.822203	1.05491	0.112953
C4	0.784285	1.02707	0.232657
C5	0.685277	0.957837	0.255536
C6	0.624935	0.91686	0.161727
C7	0.85494	1.07102	0.33112
C8	0.778672	1.16659	0.534187
C9	0.729554	1.25482	0.572996
C10	0.755955	1.296	0.6872
C11	0.832114	1.24568	0.75869
C12	0.880761	1.15589	0.714288
C13	0.854658	1.11713	0.605325
C14	0.712017	1.3865	0.731175
C15	0.740222	1.4245	0.840432
C16	0.813736	1.3743	0.911625
C17	0.858808	1.28675	0.87113
C18	0.660856	1.30775	0.492486
C19	0.759785	1.33039	0.381952
C20	0.699277	1.38038	0.302254
C21	0.542007	1.40748	0.333214
C22	0.436199	1.38664	0.445241
C23	0.496397	1.33651	0.525954
C24	0.272827	1.41378	0.478759
C25	0.171841	1.392	0.587128
C26	0.230727	1.34173	0.666605
C27	0.388786	1.31468	0.636915
C28	1.00393	1.27041	0.226725
C29	1.1802	1.25752	0.203302
C30	1.28278	1.28928	0.100072
C31	1.44611	1.27423	0.075580
C32	1.5088	1.22599	0.152794
C33	1.40864	1.19305	0.254671
C34	1.24564	1.20895	0.279503
Cl1	0.637243	0.919248	0.402476
Cl2	1.2124	1.35252	0.002478
N1	0.747552	1.12372	0.425397
N2	0.923766	1.30609	0.346581
H1	1.63637	1.21405	0.132454
H2	1.52293	1.30059	−0.003922
H3	1.45675	1.15424	0.314152
H4	1.16671	1.17958	0.355082
H5	0.938675	1.11762	0.768753
H6	0.891395	1.04836	0.571272
H7	0.834911	1.40513	0.997976
H8	0.70553	1.49389	0.872317
H9	0.916365	1.24744	0.924718
H10	0.655277	1.42575	0.677246
H11	0.779934	1.3963	0.21637
H12	0.496606	1.44594	0.271756
H13	0.433185	1.27598	0.698521
H14	0.150366	1.32424	0.751937
H15	0.228734	1.45214	0.416491
H16	0.046713	1.41313	0.61174
H17	0.982031	1.30914	0.413888
H18	0.642001	1.13997	0.410445
H19	0.898031	1.10924	0.095168
H20	0.789499	1.03818	−0.072770
H21	0.549649	0.862677	0.181876
H22	0.614872	0.914334	−0.029531
O1	0.995229	1.06099	0.325489
O2	0.937956	1.25176	0.144401

(303)

Crystal data

Monoclinic, C2/c	c = 29.2 Å
a = 18.7 Å	β = 81.8°
b = 10.8 Å	V = 5832.53 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.092977	0.959316	0.439275
C2	0.037170	0.899489	0.421356
C3	−0.005718	0.815536	0.448668
C4	0.005474	0.786304	0.49397
C5	0.062284	0.847789	0.51106
C6	0.105179	0.933752	0.484155
C7	−0.046610	0.691013	0.51734
C8	−0.071175	0.535606	0.577466
C9	−0.079679	0.540808	0.625445
C10	−0.12765	0.455856	0.651884
C11	−0.167656	0.369767	0.628478
C12	−0.158092	0.369825	0.579388
C13	−0.111064	0.449966	0.554417
C14	−0.137356	0.454801	0.701044
C15	−0.184202	0.372767	0.725619
C16	−0.223686	0.287708	0.702417
C17	−0.215459	0.286518	0.654854
C18	−0.037172	0.631575	0.649019
C19	0.032723	0.603	0.656357
C20	0.073977	0.688785	0.678514
C21	0.044872	0.800821	0.692804
C22	−0.026101	0.83426	0.686
C23	−0.067700	0.748449	0.663697
C24	−0.056554	0.950047	0.700539
C25	−0.125358	0.980551	0.693288
C26	−0.166476	0.896037	0.670991
C27	−0.138492	0.782796	0.656579
C28	0.132812	0.459224	0.629492
C29	0.150415	0.325229	0.619453
C30	0.123304	0.223345	0.646059
C31	0.147292	0.103991	0.63424
C32	0.19869	0.084909	0.595546
C33	0.227088	0.185108	0.568958
C34	0.203541	0.303607	0.58134
Cl1	0.082917	0.825522	0.566983
Cl2	0.060090	0.239016	0.695881
N1	−0.022856	0.615646	0.54999
N2	0.06146	0.486583	0.642461
H1	0.21686	−0.008470	0.586505
H2	0.125636	0.027084	0.655751
H3	0.267789	0.170918	0.538939
H4	0.226127	0.383596	0.561952
H5	−0.188581	0.304214	0.561613
H6	−0.103803	0.450047	0.516903
H7	−0.26053	0.223392	0.722275
H8	−0.190988	0.373443	0.763247
H9	−0.245621	0.221388	0.636632
H10	−0.1073	0.52036	0.719065
H11	0.128555	0.664625	0.683343
H12	0.076603	0.866029	0.709885
H13	−0.17031	0.718355	0.639316
H14	−0.22074	0.92085	0.665136
H15	−0.024272	1.01457	0.717532
H16	−0.148221	1.06967	0.704555
H17	0.025054	0.418166	0.640975
H18	0.019900	0.64624	0.564517
H19	−0.050464	0.76936	0.435871
H20	0.026803	0.918609	0.386354
H21	0.148006	0.980082	0.498938
H22	0.127013	1.02599	0.418582
O1	−0.105738	0.678954	0.504781
O2	0.18104	0.536286	0.62511

(304)

Crystal data

Triclinic, P1	α = 64.8°
a = 10.5 Å	β = 105.8°
b = 9.9 Å	γ = 108.5°
c = 16.3 Å	V = 1435.56 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.199839	0.414876	0.560887
C2	0.260208	0.552969	0.573633
C3	0.195738	0.603315	0.615549
C4	0.069458	0.519425	0.643419
C5	0.010081	0.381099	0.629434
C6	0.075169	0.328858	0.588843
C7	0.000911	0.580665	0.685463
C8	0.055358	0.728574	0.784343
C9	0.151059	0.859613	0.790025
C10	0.117988	0.955851	0.822268
C11	−0.012042	0.914398	0.849048
C12	−0.105634	0.778898	0.842351
C13	−0.073740	0.687905	0.810703
C14	0.209537	1.09404	0.82686
C15	0.174558	1.18509	0.857385
C16	0.046762	1.14265	0.885192
C17	−0.044380	1.01021	0.88085
C18	0.286277	0.899292	0.762108
C19	0.399281	0.858584	0.826683
C20	0.527123	0.896163	0.798644
C21	0.53966	0.971079	0.707843
C22	0.427504	1.01276	0.639464
C23	0.299294	0.976903	0.667155
C24	0.439184	1.08784	0.545179
C25	0.32858	1.12633	0.480102
C26	0.201444	1.09119	0.507156
C27	0.187173	1.0189	0.598127
C28	0.476177	0.711964	0.991047
C29	0.444045	0.655247	1.08638
C30	0.389972	0.727065	1.12221
C31	0.3755	0.664346	1.21445
C32	0.415356	0.528897	1.27253
C33	0.471727	0.456893	1.23886
C34	0.486794	0.521182	1.14767
Cl1	−0.143184	0.265781	0.665311
Cl2	0.340201	0.89923	1.05512
N1	0.085739	0.633738	0.751682
N2	0.383884	0.77847	0.919322
H1	0.403259	0.480735	1.34422
H2	0.333735	0.723449	1.23989
H3	0.504543	0.351865	1.28399
H4	0.533833	0.469208	1.12063
H5	−0.204481	0.747602	0.862854
H6	−0.145855	0.58556	0.804204
H7	0.020671	1.21542	0.909491
H8	0.245745	1.29085	0.859988
H9	−0.143455	0.977009	0.901444
H10	0.307806	1.12745	0.805309
H11	0.612769	0.861908	0.850121
H12	0.637938	0.999011	0.687281
H13	0.088941	0.99255	0.618152
H14	0.114104	1.12169	0.455524
H15	0.537817	1.11458	0.525358
H16	0.338489	1.18379	0.407936
H17	0.298567	0.781861	0.935192
H18	0.185254	0.636262	0.759577
H19	0.241677	0.712772	0.623835
H20	0.357116	0.6212	0.55145
H21	0.027565	0.220489	0.57981
H22	0.249412	0.373419	0.52886
O1	−0.118293	0.585968	0.66109
O2	0.5797	0.691929	0.981855

(305)

Crystal data

Monoclinic, P21/n	c = 13.6 Å
a = 13.3 Å	β = 84.1°
b = 16.0 Å	V = 2873.1 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.151907	0.592373	0.928202
C2	0.116713	0.671647	0.956734
C3	0.017066	0.693053	0.94706
C4	−0.048310	0.635897	0.908902
C5	−0.011690	0.55665	0.880437
C6	0.087982	0.534816	0.889653
C7	−0.156852	0.660051	0.906331
C8	−0.27369	0.749036	0.827775
C9	−0.33116	0.797199	0.896755
C10	−0.432299	0.818238	0.878496
C11	−0.471272	0.788895	0.790644
C12	−0.409336	0.738898	0.723107
C13	−0.3133	0.718867	0.741704
C14	−0.495593	0.868328	0.945022
C15	−0.59204	0.887866	0.925699
C16	−0.630362	0.858581	0.838937
C17	−0.571009	0.810132	0.772871
C18	−0.290964	0.830875	0.987253
C19	−0.319529	0.794198	1.07857
C20	−0.291178	0.830217	1.16705
C21	−0.23285	0.90087	1.16291
C22	−0.199812	0.939489	1.07135
C23	−0.230019	0.904526	0.982174
C24	−0.138914	1.01232	1.06622
C25	−0.109167	1.04997	0.977056
C26	−0.139977	1.01619	0.888933
C27	−0.198862	0.945443	0.891374
C28	−0.445409	0.693125	1.15405
C29	−0.481389	0.605074	1.13847
C30	−0.579048	0.589987	1.1138
C31	−0.613619	0.508576	1.10346
C32	−0.550281	0.441436	1.11801
C33	−0.452558	0.455463	1.14174
C34	−0.418408	0.537027	1.15136
Cl1	−0.089296	0.48429	0.830033
Cl2	−0.659063	0.672648	1.09326
N1	−0.174191	0.724062	0.844037
N2	−0.374387	0.719128	1.08086
H1	−0.577614	0.377977	1.11012
H2	−0.689582	0.4984	1.08387
H3	−0.402787	0.403137	1.15229
H4	−0.341757	0.548762	1.16835
H5	−0.439556	0.715783	0.656886
H6	−0.265991	0.679103	0.691334
H7	−0.706838	0.874385	0.824737
H8	−0.639309	0.926064	0.977885
H9	−0.599666	0.787105	0.705793
H10	−0.467021	0.890944	1.01213
H11	−0.31739	0.801165	1.23706
H12	−0.210799	0.928255	1.23076
H13	−0.223002	0.920307	0.823325
H14	−0.117201	1.04661	0.818604
H15	−0.116376	1.03813	1.13473
H16	−0.062562	1.10588	0.974144
H17	−0.351828	0.678548	1.02514
H18	−0.116208	0.742524	0.795131
H19	−0.011608	0.754529	0.96978
H20	0.166443	0.716588	0.986937
H21	0.114731	0.473039	0.866476
H22	0.229556	0.574932	0.935519
O1	−0.223586	0.626038	0.960628
O2	−0.477427	0.735109	1.22537

(306)

Crystal data

Triclinic, P1	α = 93.8°
a = 9.2 Å	β = 65.8°
b = 15.5 Å	γ = 80.5°
c = 11.4 Å	V = 1437.44 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.814034	−0.002745	0.870528
C2	0.756507	0.056943	0.805282
C3	0.633592	0.041340	0.770757
C4	0.566007	−0.033787	0.798571
C5	0.625949	−0.092831	0.864153
C6	0.748173	−0.077306	0.900584
C7	0.433563	−0.039414	0.753977
C8	0.311881	−0.137234	0.659375
C9	0.250694	−0.213639	0.683664
C10	0.130636	−0.229739	0.639528
C11	0.073383	−0.166562	0.574146
C12	0.139599	−0.089546	0.552328
C13	0.256152	−0.075156	0.592629
C14	0.065122	−0.307194	0.659475
C15	−0.050970	−0.320945	0.617243
C16	−0.107592	−0.258258	0.552898
C17	−0.046364	−0.182672	0.531964
C18	0.312863	−0.281141	0.748825
C19	0.447051	−0.349657	0.676018
C20	0.506471	−0.414277	0.737373
C21	0.431316	−0.409003	0.869867
C22	0.29467	−0.340515	0.948345
C23	0.234624	−0.275352	0.886908
C24	0.216968	−0.334898	1.08541
C25	0.085028	−0.267722	1.15955
C26	0.025497	−0.203235	1.09899
C27	0.098133	−0.206794	0.966229
C28	0.628699	−0.42004	0.444287
C29	0.668898	−0.397166	0.309803
C30	0.827176	−0.421455	0.208582
C31	0.857623	−0.397983	0.086090
C32	0.731465	−0.350716	0.063242
C33	0.573678	−0.326019	0.162831
C34	0.544522	−0.348793	0.284168
Cl1	0.547451	−0.186788	0.908607
Cl2	0.992732	−0.477412	0.229725
N1	0.434989	−0.120569	0.696398
N2	0.517614	−0.353557	0.540805
H1	0.757231	−0.333281	−0.032921
H2	0.981298	−0.416845	0.009340
H3	0.474432	−0.289535	0.145429
H4	0.419837	−0.331566	0.360096
H5	0.097130	−0.041692	0.501612
H6	0.305888	−0.016085	0.576337
H7	−0.199504	−0.269949	0.520199
H8	−0.099797	−0.380608	0.633743
H9	−0.089033	−0.133817	0.482579
H10	0.107477	−0.355479	0.709539
H11	0.609698	−0.467129	0.677157
H12	0.477007	−0.458558	0.916733
H13	0.051709	−0.15679	0.920544
H14	−0.078765	−0.150128	1.15807
H15	0.264134	−0.384959	1.13081
H16	0.026336	−0.263929	1.26463
H17	0.477379	−0.298977	0.509616
H18	0.499218	−0.174349	0.712952
H19	0.584247	0.087859	0.722396
H20	0.806814	0.115586	0.781832
H21	0.79007	−0.12394	0.95279
H22	0.90971	0.008663	0.898843
O1	0.337383	0.028175	0.762983
O2	0.694088	−0.489068	0.464069

(307)

Crystal data

Triclinic, P1	α = 86.3°
a = 12.5 Å	β = 72.4°
b = 10.7 Å	γ = 83.9°
c = 11.2 Å	V = 1426.1 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.114548	0.438719	0.784498
C2	0.085839	0.335512	0.865452
C3	−0.026195	0.324097	0.932356
C4	−0.110967	0.414825	0.918486
C5	−0.080524	0.51811	0.83664
C6	0.031506	0.530436	0.77028
C7	−0.231839	0.397093	0.987599
C8	−0.358914	0.356928	1.19933
C9	−0.366648	0.271486	1.29924
C10	−0.474367	0.254106	1.38645
C11	−0.572297	0.323953	1.36868
C12	−0.56002	0.40863	1.26409
C13	−0.456583	0.425291	1.18138
C14	−0.487867	0.167398	1.48989
C15	−0.592577	0.151837	1.57171
C16	−0.689146	0.221836	1.55457
C17	−0.678871	0.305932	1.45493
C18	−0.263887	0.193105	1.30927
C19	−0.218025	0.096513	1.22738
C20	−0.116471	0.02498	1.22908
C21	−0.061248	0.051047	1.3113
C22	−0.104142	0.148948	1.39666
C23	−0.206536	0.220864	1.39552
C24	−0.047838	0.177819	1.48195
C25	−0.090125	0.274262	1.56276
C26	−0.190942	0.346124	1.56127
C27	−0.247785	0.320177	1.47991
C28	−0.220649	0.044531	1.01991
C29	−0.291316	0.010909	0.942226
C30	−0.357879	−0.089883	0.965749
C31	−0.413447	−0.117805	0.881881
C32	−0.40288	−0.044222	0.773063
C33	−0.336099	0.056014	0.747317
C34	−0.279706	0.081914	0.830532
Cl1	−0.180755	0.63697	0.818286
Cl2	−0.372383	−0.18657	1.09993
N1	−0.253635	0.379889	1.11475
N2	−0.273855	0.065101	1.14331
H1	−0.446765	−0.065949	0.708155
H2	−0.463891	−0.197213	0.902364
H3	−0.327599	0.113566	0.662327
H4	−0.227016	0.159314	0.811762
H5	−0.634701	0.461323	1.25031
H6	−0.4475	0.489582	1.10122
H7	−0.771359	0.208751	1.62009
H8	−0.601127	0.085068	1.65038
H9	−0.752713	0.359972	1.44042
H10	−0.41398	0.11333	1.50389
H11	−0.083585	−0.049885	1.16379
H12	0.016507	−0.004158	1.31228
H13	−0.325422	0.375656	1.4794
H14	−0.223904	0.422574	1.6251
H15	0.029942	0.122063	1.48196
H16	−0.046152	0.295604	1.62772
H17	−0.358737	0.069949	1.17318
H18	−0.186667	0.367161	1.14802
H19	−0.049054	0.240756	0.99147
H20	0.150194	0.263148	0.876096
H21	0.052753	0.611983	0.708266
H22	0.201793	0.448533	0.731853
O1	−0.302671	0.395067	0.933697
O2	−0.120784	0.057476	0.970909

(308)

Crystal data

Monoclinic, P21/c	c = 18.9 Å
a = 13.7 Å	β = 86.8°
b = 11.0 Å	V = 2845.05 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.313913	0.613018	0.807465
C2	0.246543	0.52723	0.833683
C3	0.208111	0.44358	0.787792
C4	0.234941	0.444725	0.715394
C5	0.302798	0.531864	0.689906
C6	0.34232	0.615024	0.735817
C7	0.186466	0.356948	0.667926
C8	0.129972	0.142742	0.664612
C9	0.158513	0.024416	0.679286
C10	0.106838	−0.075618	0.650955
C11	0.026560	−0.052767	0.607938
C12	6.336e-005	0.069366	0.594876
C13	0.049725	0.165087	0.622067
C14	0.133411	−0.198316	0.663377
C15	0.082915	−0.292715	0.634888
C16	0.003308	−0.269826	0.592608
C17	−0.024025	−0.152118	0.579491
C18	0.242708	0.002724	0.724196
C19	0.337265	0.018635	0.695108
C20	0.419267	0.000865	0.736387
C21	0.406212	−0.031839	0.805949
C22	0.31138	−0.048352	0.838308
C23	0.228609	−0.031103	0.796949
C24	0.296611	−0.080781	0.910466
C25	0.204	−0.095232	0.940997
C26	0.121999	−0.077708	0.900264
C27	0.133873	−0.046672	0.830036
C28	0.415738	0.148705	0.603186
C29	0.413204	0.177448	0.525704
C30	0.497471	0.172867	0.480441
C31	0.493888	0.20169	0.409117
C32	0.405653	0.236341	0.382237
C33	0.321082	0.241386	0.426365
C34	0.325011	0.211149	0.49741
Cl1	0.343164	0.536796	0.601632
Cl2	0.608886	0.127107	0.511142
N1	0.180059	0.240101	0.69387
N2	0.35342	0.055614	0.624295
H1	0.403472	0.259427	0.326606
H2	0.560283	0.196462	0.375205
H3	0.252136	0.26929	0.405881
H4	0.259195	0.218353	0.532043
H5	−0.061394	0.086919	0.562443
H6	0.029603	0.258028	0.611091
H7	−0.035977	−0.345387	0.570517
H8	0.104463	−0.385965	0.644999
H9	−0.085062	−0.133229	0.54688
H10	0.194509	−0.216783	0.695865
H11	0.491767	0.015051	0.711955
H12	0.469295	−0.045376	0.837373
H13	0.070506	−0.033713	0.798925
H14	0.048865	−0.089111	0.924653
H15	0.360316	−0.093824	0.941351
H16	0.193602	−0.120047	0.996411
H17	0.305731	0.026238	0.589263
H18	0.225154	0.217692	0.732333
H19	0.154643	0.37712	0.8077
H20	0.223969	0.52535	0.889531
H21	0.395662	0.68055	0.714886
H22	0.344964	0.678719	0.842683
O1	0.15196	0.389036	0.612969
O2	0.467334	0.202746	0.642865

(309)

Crystal data

Triclinic, P1	α = 84.7°
a = 11.1 Å	β = 95.6°
b = 15.6 Å	γ = 75.5°
c = 8.6 Å	V = 1414.56 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.939496	0.904282	0.060796
C2	0.947002	0.827476	−0.012573
C3	0.845944	0.820486	−0.115911
C4	0.736573	0.890624	−0.147541
C5	0.730522	0.96723	−0.073089
C6	0.831192	0.974689	0.030482
C7	0.629001	0.882325	−0.261601
C8	0.419813	0.852474	−0.268553
C9	0.368117	0.782176	−0.229226
C10	0.245617	0.784217	−0.303674
C11	0.17873	0.858784	−0.415021
C12	0.235554	0.929256	−0.44942
C13	0.352743	0.926712	−0.37823
C14	0.18848	0.713367	−0.273044
C15	0.071266	0.716769	−0.34742
C16	0.004859	0.790983	−0.456143
C17	0.057927	0.86037	−0.489087
C18	0.442268	0.70404	−0.116638
C19	0.54623	0.645871	−0.161791
C20	0.619394	0.571502	−0.056255
C21	0.588858	0.555953	0.092304
C22	0.483676	0.613174	0.144371
C23	0.409436	0.687865	0.038711
C24	0.450955	0.59837	0.29809
C25	0.34948	0.655268	0.347025
C26	0.276624	0.729788	0.243445
C27	0.305728	0.745745	0.093309
C28	0.701606	0.647956	−0.343359
C29	0.725401	0.653176	−0.512947
C30	0.803309	0.579115	−0.566189
C31	0.838452	0.584589	−0.717162
C32	0.798246	0.665253	−0.815138
C33	0.723042	0.739858	−0.762686
C34	0.687272	0.733902	−0.611925
Cl1	0.595187	1.05578	−0.109393
Cl2	0.853418	0.476774	−0.44825
N1	0.537864	0.853598	−0.192106
N2	0.579747	0.656137	−0.315496
H1	0.826632	0.669417	−0.932604
H2	0.897141	0.525911	−0.756727
H3	0.693021	0.803157	−0.838052
H4	0.631983	0.792765	−0.568359
H5	0.184037	0.986255	−0.533338
H6	0.396402	0.980451	−0.404736
H7	−0.087838	0.792894	−0.513773
H8	0.029345	0.661749	−0.322288
H9	0.008011	0.917748	−0.57321
H10	0.238712	0.655963	−0.189579
H11	0.69983	0.527541	−0.095783
H12	0.64523	0.498671	0.172184
H13	0.249137	0.803292	0.014541
H14	0.196863	0.775	0.282775
H15	0.50828	0.540964	0.376998
H16	0.325353	0.643285	0.465288
H17	0.511079	0.678199	−0.407382
H18	0.558413	0.827631	−0.077471
H19	0.850678	0.76019	−0.172016
H20	1.03138	0.772441	0.011264
H21	0.823954	1.03512	0.086312
H22	1.01812	0.909946	0.141811
O1	0.62552	0.899449	−0.403854
O2	0.788346	0.636904	−0.237697

(310)

Crystal data

Monoclinic, P21	c = 11.3 Å
a = 11.5 Å	β = 103.1°
b = 11.1 Å	V = 1402.24 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.917851	0.032525	0.040257
C2	1.03917	0.026608	0.040444
C3	1.11677	0.113154	0.102542
C4	1.07722	0.205562	0.168032
C5	0.954787	0.209724	0.166394
C6	0.875592	0.124444	0.102651
C7	1.17136	0.293083	0.231778
C8	1.25868	0.382047	0.432718
C9	1.23358	0.50074	0.454834
C10	1.31892	0.568802	0.541283
C11	1.42788	0.513144	0.603228
C12	1.44946	0.391234	0.577542
C13	1.36694	0.327505	0.494664
C14	1.2984	0.690916	0.5678
C15	1.38156	0.754338	0.651143
C16	1.48918	0.699027	0.712425
C17	1.51169	0.580917	0.688819
C18	1.11875	0.558521	0.393454
C19	1.11336	0.625599	0.289029
C20	1.00634	0.685927	0.232034
C21	0.906834	0.677819	0.279196
C22	0.90788	0.60956	0.385085
C23	1.01549	0.549127	0.443214
C24	0.805543	0.59982	0.434787
C25	0.808822	0.533858	0.538079
C26	0.915519	0.475047	0.596415
C27	1.01627	0.482491	0.550271
C28	1.25382	0.733655	0.192659
C29	1.36598	0.7278	0.14398
C30	1.46532	0.651245	0.179226
C31	1.56433	0.662115	0.127617
C32	1.5668	0.749907	0.040957
C33	1.47067	0.82888	0.006819
C34	1.37305	0.817887	0.059073
Cl1	0.894323	0.323729	0.239854
Cl2	1.47661	0.541739	0.291282
N1	1.17409	0.309756	0.351217
N2	1.21514	0.631407	0.23874
H1	1.6444	0.757018	0.001390
H2	1.63949	0.601408	0.157181
H3	1.47204	0.899086	−0.059625
H4	1.29779	0.879534	0.036152
H5	1.5324	0.348778	0.624754
H6	1.38276	0.234023	0.474336
H7	1.55414	0.750288	0.778079
H8	1.36447	0.847952	0.66991
H9	1.59442	0.537528	0.735293
H10	1.216	0.734005	0.520602
H11	1.00564	0.739002	0.15174
H12	0.824879	0.723899	0.234939
H13	1.09839	0.437849	0.596219
H14	0.917989	0.423715	0.678598
H15	0.723985	0.645977	0.389434
H16	0.729694	0.527128	0.575277
H17	1.26196	0.553576	0.240235
H18	1.10754	0.272912	0.384427
H19	1.21116	0.111777	0.101082
H20	1.07306	−0.044385	−0.008674
H21	0.781122	0.131531	0.10222
H22	0.855654	−0.033852	−0.008804
O1	1.24357	0.338249	0.180496
O2	1.20035	0.829729	0.18847

(311)

Crystal data

Monoclinic, P21/c	c = 19.6 Å
a = 19.6 Å	β = 70.6°
b = 7.9 Å	V = 2868.36 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.593378	0.650823	0.721879
C2	0.555899	0.758608	0.69078
C3	0.582068	0.920727	0.669886
C4	0.645162	0.977472	0.68065
C5	0.682104	0.867226	0.711748
C6	0.656698	0.704541	0.732369
C7	0.670213	1.15668	0.662499
C8	0.737748	1.35188	0.569677
C9	0.724906	1.43365	0.512694
C10	0.752817	1.60132	0.493813
C11	0.793424	1.67993	0.533539
C12	0.804672	1.5906	0.591507
C13	0.777297	1.43165	0.609497
C14	0.740002	1.695	0.437483
C15	0.767099	1.85574	0.420683
C16	0.808224	1.93168	0.459266
C17	0.820763	1.84532	0.514696
C18	0.682861	1.34942	0.47143
C19	0.715914	1.29542	0.400445
C20	0.674728	1.21562	0.362117
C21	0.602181	1.19021	0.39477
C22	0.565978	1.24317	0.466575
C23	0.60669	1.32537	0.505205
C24	0.490865	1.21702	0.500522
C25	0.456566	1.26989	0.570186
C26	0.496506	1.3523	0.608515
C27	0.569465	1.37988	0.576956
C28	0.835891	1.24114	0.307331
C29	0.914517	1.28316	0.290501
C30	0.962659	1.28825	0.219274
C31	1.03642	1.31105	0.205438
C32	1.06358	1.32593	0.262242
C33	1.01697	1.31915	0.333236
C34	0.943383	1.29755	0.346694
Cl1	0.761823	0.931748	0.724602
Cl2	0.933214	1.27729	0.145208
N1	0.710783	1.18825	0.591963
N2	0.79043	1.32153	0.367319
H1	1.12128	1.34258	0.250669
H2	1.07212	1.31712	0.149795
H3	1.03768	1.3292	0.377988
H4	0.907335	1.2876	0.402223
H5	0.835404	1.65063	0.62186
H6	0.785401	1.36355	0.654129
H7	0.829418	2.05861	0.44537
H8	0.756382	1.92516	0.377535
H9	0.851728	1.90313	0.545364
H10	0.707484	1.63876	0.408147
H11	0.702199	1.17357	0.307424
H12	0.571304	1.12846	0.364963
H13	0.599175	1.44349	0.607346
H14	0.469378	1.395	0.663512
H15	0.460867	1.1542	0.470083
H16	0.398924	1.24941	0.595755
H17	0.812504	1.41067	0.390477
H18	0.710605	1.10141	0.554275
H19	0.553073	1.00626	0.645803
H20	0.506549	0.716559	0.68248
H21	0.686542	0.62153	0.756326
H22	0.573433	0.523928	0.73821
O1	0.654615	1.26533	0.709124
O2	0.816412	1.13547	0.272497

(312)

Crystal data

Orthorhombic, Pca21	c = 11.2 Å
a = 22.0 Å	V = 2828.39 Å^3
b = 11.4 Å

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.201953	0.53811	0.986809
C2	0.164754	0.578265	1.07828
C3	0.141826	0.499762	1.16148
C4	0.15562	0.380772	1.15456
C5	0.193338	0.342212	1.06244
C6	0.21624	0.420019	0.978433
C7	0.131914	0.299035	1.249
C8	0.031418	0.226925	1.32086
C9	0.024835	0.257785	1.43936
C10	−0.016340	0.192063	1.5122
C11	−0.051153	0.099907	1.46041
C12	−0.043553	0.073637	1.33796
C13	−0.002961	0.134967	1.27023
C14	−0.024419	0.216431	1.63517
C15	−0.064695	0.153006	1.70265
C16	−0.099192	0.062357	1.65103
C17	−0.092437	0.036508	1.53228
C18	0.057062	0.359255	1.4934
C19	0.108475	0.340991	1.56206
C20	0.136262	0.434486	1.62419
C21	0.113323	0.5452	1.61533
C22	0.061603	0.568727	1.54428
C23	0.032707	0.474484	1.48318
C24	0.037488	0.682929	1.5333
C25	−0.013231	0.703939	1.46551
C26	−0.042242	0.610743	1.40601
C27	−0.019894	0.498964	1.41466
C28	0.148354	0.173476	1.671
C29	0.174991	0.052214	1.66505
C30	0.159677	−0.037469	1.58532
C31	0.186396	−0.147589	1.59416
C32	0.228768	−0.170261	1.68272
C33	0.243883	−0.083246	1.76419
C34	0.216616	0.025498	1.75537
Cl1	0.210899	0.194858	1.04835
Cl2	0.105564	−0.020727	1.47349
N1	0.070303	0.290136	1.24338
N2	0.134234	0.228223	1.56716
H1	0.249425	−0.256236	1.68837
H2	0.173236	−0.215004	1.53129
H3	0.276443	−0.100268	1.8347
H4	0.226413	0.094079	1.81938
H5	−0.069976	0.003278	1.29874
H6	0.004059	0.113636	1.17685
H7	−0.130848	0.012986	1.70552
H8	−0.069797	0.172635	1.79685
H9	−0.118539	−0.033480	1.4915
H10	0.002276	0.285121	1.67628
H11	0.175652	0.415974	1.67876
H12	0.134854	0.616933	1.6627
H13	−0.042689	0.427432	1.3695
H14	−0.082673	0.627537	1.35333
H15	0.059958	0.753946	1.58016
H16	−0.031289	0.791934	1.45801
H17	0.142511	0.191137	1.48642
H18	0.050563	0.325191	1.17045
H19	0.11291	0.530172	1.23361
H20	0.153728	0.670447	1.08525
H21	0.244949	0.387525	0.90722
H22	0.220056	0.598638	0.921275
O1	0.164121	0.250353	1.32195
O2	0.140951	0.219309	1.76865

(313)

Crystal data

Monoclinic, P21/n	c = 11.6 Å
a = 15.7 Å	β = 72.0°
b = 16.2 Å	V = 2803.66 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.398638	0.530141	0.762117
C2	0.384682	0.447179	0.792477
C3	0.451978	0.390482	0.740535
C4	0.533839	0.414231	0.657036
C5	0.546507	0.498314	0.628238
C6	0.479492	0.555619	0.680605
C7	0.604212	0.350489	0.601209
C8	0.672872	0.224935	0.650456
C9	0.650086	0.14562	0.6932
C10	0.71881	0.084156	0.67328
C11	0.809584	0.105736	0.610221
C12	0.829357	0.187689	0.568064
C13	0.763272	0.245854	0.587487
C14	0.700198	0.001356	0.712613
C15	0.76761	−0.05627	0.692021
C16	0.857367	−0.034404	0.630924
C17	0.87753	0.045040	0.590733
C18	0.555603	0.121361	0.757993
C19	0.527983	0.111561	0.882707
C20	0.441372	0.081957	0.946569
C21	0.381973	0.061977	0.885832
C22	0.406005	0.071896	0.758658
C23	0.493407	0.101957	0.694174
C24	0.345503	0.052434	0.693764
C25	0.36995	0.062186	0.570408
C26	0.456343	0.091862	0.506478
C27	0.516591	0.111175	0.56668
C28	0.602193	0.211726	0.974199
C29	0.649909	0.221847	1.0678
C30	0.60018	0.229474	1.19001
C31	0.642533	0.241256	1.27785
C32	0.735746	0.245086	1.24323
C33	0.786246	0.237048	1.1219
C34	0.74332	0.225406	1.03473
Cl1	0.646282	0.53688	0.531123
Cl2	0.483536	0.223782	1.23491
N1	0.60636	0.286605	0.677456
N2	0.586271	0.13183	0.951429
H1	0.768804	0.25435	1.31177
H2	0.602492	0.247292	1.37215
H3	0.85898	0.239914	1.09505
H4	0.781961	0.219363	0.939686
H5	0.898528	0.204053	0.520065
H6	0.778183	0.308302	0.554421
H7	0.910069	−0.080458	0.615287
H8	0.751562	−0.119355	0.722615
H9	0.946316	0.062674	0.542702
H10	0.631301	−0.016552	0.758662
H11	0.422835	0.076408	1.04448
H12	0.315416	0.039112	0.934775
H13	0.582859	0.134209	0.517271
H14	0.475222	0.099644	0.408903
H15	0.27914	0.029621	0.743829
H16	0.322941	0.047170	0.521671
H17	0.601253	0.087960	1.00376
H18	0.570608	0.290479	0.766864
H19	0.440242	0.325495	0.762414
H20	0.321769	0.426528	0.856025
H21	0.491758	0.620222	0.657009
H22	0.346827	0.575426	0.801906
O1	0.65432	0.35559	0.497544
O2	0.579396	0.271283	0.92652

(314)

Crystal data

Monoclinic, P21/n	c = 17.4 Å
a = 18.6 Å	β = 68.0°
b = 9.6 Å	V = 2887.35 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.453514	0.457623	0.295687
C2	0.461659	0.411253	0.217187
C3	0.495554	0.282884	0.189441
C4	0.522396	0.200123	0.239007
C5	0.513749	0.248572	0.317608
C6	0.479903	0.376769	0.345982
C7	0.552412	0.056447	0.210119
C8	0.660425	−0.059435	0.099769
C9	0.740893	−0.066618	0.068510
C10	0.779355	−0.181009	0.017515
C11	0.734327	−0.287808	0.000274
C12	0.652251	−0.276742	0.034062
C13	0.616118	−0.165922	0.082015
C14	0.861522	−0.193176	−0.016590
C15	0.896999	−0.30464	−0.065301
C16	0.85231	−0.409752	−0.082507
C17	0.772642	−0.401147	−0.050146
C18	0.787997	0.046324	0.085147
C19	0.812377	0.159306	0.032768
C20	0.857135	0.266506	0.04825
C21	0.877897	0.260249	0.115818
C22	0.854641	0.146758	0.17131
C23	0.809	0.038708	0.156173
C24	0.875326	0.138113	0.241684
C25	0.851874	0.027738	0.295084
C26	0.806531	−0.078917	0.28036
C27	0.785598	−0.073718	0.212622
C28	0.726409	0.226205	−0.038950
C29	0.721342	0.239811	−0.122679
C30	0.653571	0.207257	−0.136435
C31	0.648711	0.232524	−0.213071
C32	0.71088	0.29308	−0.276362
C33	0.778291	0.327656	−0.263565
C34	0.783031	0.301014	−0.187135
Cl1	0.547267	0.150693	0.38134
Cl2	0.575022	0.127358	−0.061045
N1	0.62264	0.057124	0.145623
N2	0.793974	0.170493	−0.039581
H1	0.706264	0.313127	−0.33574
H2	0.596059	0.204303	−0.222556
H3	0.826742	0.375868	−0.312564
H4	0.834846	0.330127	−0.17599
H5	0.617903	−0.357715	0.020663
H6	0.553363	−0.158223	0.108359
H7	0.88101	−0.497299	−0.121087
H8	0.959986	−0.312193	−0.090529
H9	0.737568	−0.481678	−0.062793
H10	0.89638	−0.113486	−0.002977
H11	0.874254	0.353453	0.005585
H12	0.912278	0.342656	0.127771
H13	0.750414	−0.155496	0.201659
H14	0.787849	−0.165559	0.323132
H15	0.910014	0.220955	0.252712
H16	0.867916	0.022331	0.348964
H17	0.829074	0.123265	−0.092027
H18	0.646443	0.150639	0.12235
H19	0.503059	0.24668	0.127814
H20	0.441482	0.474462	0.177637
H21	0.474519	0.412149	0.40705
H22	0.426957	0.55757	0.318053
O1	0.515965	−0.047405	0.241655
O2	0.675225	0.269512	0.023963

(315)

Crystal data

Monoclinic, P21/n	c = 17.4 Å
a = 18.6 Å	β = 68.0°
b = 9.6 Å	V = 2887.4 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.453616	0.957591	0.295617
C2	0.461747	0.911183	0.217126
C3	0.495646	0.782843	0.189389
C4	0.522493	0.700141	0.238965
C5	0.513856	0.748617	0.317558
C6	0.480012	0.876796	0.34592
C7	0.552492	0.556488	0.210077
C8	0.660509	0.440609	0.099666
C9	0.740992	0.433342	0.068407
C10	0.779431	0.318956	0.017407
C11	0.734365	0.212235	0.000181
C12	0.652273	0.223367	0.033988
C13	0.61616	0.334189	0.081941
C14	0.861614	0.306726	−0.016718
C15	0.897071	0.195274	−0.065435
C16	0.852346	0.090235	−0.082626
C17	0.772662	0.098902	−0.050244
C18	0.78812	0.546217	0.085037
C19	0.812449	0.659219	0.032677
C20	0.857111	0.766517	0.048196
C21	0.87782	0.76038	0.115801
C22	0.854609	0.646896	0.171285
C23	0.809068	0.53875	0.156102
C24	0.875234	0.638363	0.241705
C25	0.851815	0.528005	0.295105
C26	0.806567	0.421251	0.280339
C27	0.785701	0.426341	0.212554
C28	0.726514	0.72628	−0.038997
C29	0.721381	0.739892	−0.122697
C30	0.653584	0.707491	−0.136438
C31	0.64873	0.732843	−0.213071
C32	0.71094	0.793343	−0.27637
C33	0.778383	0.827774	−0.263587
C34	0.783114	0.801042	−0.187158
Cl1	0.54738	0.650791	0.381295
Cl2	0.574987	0.627699	−0.061013
N1	0.622722	0.557133	0.145537
N2	0.794073	0.670376	−0.039694
H1	0.706332	0.813459	−0.335746
H2	0.596055	0.704736	−0.222545
H3	0.826865	0.875938	−0.312595
H4	0.834956	0.830006	−0.176018
H5	0.617896	0.142445	0.020606
H6	0.553393	0.341945	0.1083
H7	0.881032	0.002695	−0.121211
H8	0.960072	0.187673	−0.090679
H9	0.737562	0.018427	−0.062881
H10	0.896497	0.386362	−0.003112
H11	0.874197	0.853439	0.005524
H12	0.912125	0.842867	0.127788
H13	0.750593	0.344484	0.201554
H14	0.787912	0.334621	0.323111
H15	0.909847	0.721281	0.252765
H16	0.867809	0.522688	0.34902
H17	0.828914	0.622492	−0.092029
H18	0.646598	0.650609	0.122322
H19	0.503146	0.746609	0.127768
H20	0.441563	0.974348	0.177572
H21	0.474637	0.912206	0.406983
H22	0.42706	1.05752	0.317971
O1	0.516001	0.452689	0.241603
O2	0.675399	0.769723	0.023948

(316)

Crystal data

Triclinic, P1	α = 121.1°
a = 11.3 Å	β = 100.9°
b = 13.3 Å	γ = 90.3°
c = 11.4 Å	V = 1439.95 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.775561	0.010383	0.640512
C2	0.763861	−0.111113	0.581682
C3	0.654217	−0.169427	0.564766
C4	0.553303	−0.110181	0.603744
C5	0.567082	0.011941	0.660963
C6	0.677354	0.071782	0.680365
C7	0.441466	−0.186192	0.579475
C8	0.222078	−0.231261	0.503154
C9	0.168268	−0.203754	0.61365
C10	0.059006	−0.273699	0.587405
C11	0.007267	−0.368743	0.44829
C12	0.065202	−0.391845	0.338838
C13	0.170623	−0.325002	0.365611
C14	−7.941e-005	−0.251635	0.695861
C15	−0.104714	−0.320426	0.667927
C16	−0.155861	−0.414271	0.530383
C17	−0.101016	−0.437719	0.423048
C18	0.22003	−0.100295	0.756315
C19	0.2921	−0.115212	0.857398
C20	0.335986	−0.017558	0.995619
C21	0.309833	0.092954	1.02978
C22	0.239322	0.113017	0.929157
C23	0.193508	0.015026	0.790493
C24	0.213529	0.227308	0.962529
C25	0.144613	0.2451	0.863741
C26	0.097655	0.148181	0.727081
C27	0.121129	0.036075	0.691456
C28	0.335475	−0.271443	0.905939
C29	0.388003	−0.386337	0.852469
C30	0.35474	−0.468759	0.885536
C31	0.408593	−0.572454	0.839821
C32	0.496434	−0.595035	0.761893
C33	0.530141	−0.514513	0.727918
C34	0.475934	−0.411466	0.772778
Cl1	0.449986	0.097426	0.715602
Cl2	0.242774	−0.451583	0.977182
N1	0.333245	−0.165068	0.527106
N2	0.325207	−0.227462	0.819847
H1	0.537981	−0.67602	0.727591
H2	0.380538	−0.635153	0.865707
H3	0.598559	−0.531469	0.66695
H4	0.503385	−0.348303	0.747075
H5	0.025252	−0.46413	0.233163
H6	0.216777	−0.343002	0.28291
H7	−0.238643	−0.467962	0.509879
H8	−0.148329	−0.302742	0.752429
H9	−0.139671	−0.509906	0.316841
H10	0.039294	−0.179988	0.801879
H11	0.389671	−0.032585	1.07288
H12	0.344254	0.167543	1.13559
H13	0.083446	−0.038077	0.586396
H14	0.042042	0.162251	0.649535
H15	0.249574	0.301139	1.06848
H16	0.125593	0.333276	0.890615
H17	0.342847	−0.276286	0.723028
H18	0.329928	−0.091317	0.522917
H19	0.643941	−0.263726	0.522213
H20	0.839927	−0.160154	0.549923
H21	0.685001	0.166583	0.727224
H22	0.860992	0.057823	0.655736
O1	0.451423	−0.267717	0.600151
O2	0.304284	−0.221238	1.01727

(317)

Crystal data

Monoclinic, I2/c	c = 21.5 Å
a = 30.5 Å	β = 71.7°
b = 9.2 Å	V = 5731.86 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.553386	0.057541	0.29074
C2	0.594244	−0.017955	0.283011
C3	0.596377	−0.123733	0.328251
C4	0.557863	−0.152567	0.382367
C5	0.517253	−0.074964	0.389667
C6	0.514661	0.029446	0.344177
C7	0.55994	−0.268941	0.430764
C8	0.573349	−0.288355	0.538645
C9	0.607775	−0.256027	0.566011
C10	0.606958	−0.324646	0.626001
C11	0.570846	−0.424804	0.65656
C12	0.536838	−0.454671	0.626237
C13	0.537789	−0.38851	0.568861
C14	0.641526	−0.299105	0.655978
C15	0.639979	−0.367479	0.713417
C16	0.603949	−0.465027	0.743917
C17	0.570203	−0.492995	0.715847
C18	0.646769	−0.160103	0.529671
C19	0.678377	−0.213644	0.472719
C20	0.715349	−0.126855	0.434558
C21	0.720685	0.012396	0.453533
C22	0.689727	0.072198	0.511325
C23	0.652373	−0.014938	0.549889
C24	0.694683	0.216314	0.531522
C25	0.663958	0.273219	0.587215
C26	0.626728	0.187779	0.625102
C27	0.621044	0.047391	0.606975
C28	0.678305	−0.395844	0.389685
C29	0.676785	−0.557449	0.378769
C30	0.717295	−0.631568	0.345335
C31	0.716436	−0.779192	0.331442
C32	0.674593	−0.853312	0.350533
C33	0.633979	−0.780549	0.383351
C34	0.635029	−0.632941	0.397395
Cl1	0.468643	−0.108047	0.456771
Cl2	0.770065	−0.54143	0.321905
N1	0.572631	−0.214708	0.481747
N2	0.674592	−0.357911	0.452581
H1	0.67395	−0.968477	0.339411
H2	0.748344	−0.834775	0.305892
H3	0.601305	−0.838163	0.397741
H4	0.603329	−0.574253	0.421598
H5	0.509461	−0.531161	0.649541
H6	0.511806	−0.411402	0.545624
H7	0.603114	−0.51803	0.789385
H8	0.666765	−0.34629	0.735575
H9	0.542413	−0.568561	0.738664
H10	0.669364	−0.224229	0.632882
H11	0.738999	−0.172767	0.390342
H12	0.74914	0.078837	0.424268
H13	0.592342	−0.017842	0.63631
H14	0.602366	0.233504	0.668942
H15	0.723356	0.28138	0.501805
H16	0.668114	0.383955	0.602146
H17	0.6642	−0.435572	0.487335
H18	0.585225	−0.112129	0.476441
H19	0.62805	−0.183946	0.322459
H20	0.624474	0.004196	0.241352
H21	0.482598	0.087589	0.350927
H22	0.551471	0.139364	0.255251
O1	0.551212	−0.396579	0.424535
O2	0.682869	−0.307955	0.345628

(318)

Crystal data

Orthorhombic, Pbca	c = 19.2 Å
a = 19.8 Å	V = 5713.22 Å^3
b = 15.0 Å

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.191327	0.235621	0.050297
C2	0.184379	0.241371	−0.021466
C3	0.199713	0.321135	−0.054877
C4	0.222133	0.395808	−0.017790
C5	0.229058	0.388479	0.054389
C6	0.213321	0.309066	0.088253
C7	0.24249	0.478438	−0.056638
C8	0.199699	0.590756	−0.137749
C9	0.146187	0.650526	−0.13878
C10	0.153501	0.733902	−0.174503
C11	0.21594	0.755	−0.207447
C12	0.269243	0.692249	−0.204153
C13	0.261674	0.612705	−0.170386
C14	0.100672	0.797678	−0.177462
C15	0.109243	0.877457	−0.211617
C16	0.170892	0.897813	−0.244622
C17	0.223108	0.837678	−0.242356
C18	0.080504	0.62819	−0.105257
C19	0.025432	0.60379	−0.145943
C20	−0.038091	0.585855	−0.114898
C21	−0.045802	0.593443	−0.044521
C22	0.008346	0.618942	−0.000958
C23	0.072286	0.636915	−0.031819
C24	0.000598	0.62732	0.071857
C25	0.053841	0.652422	0.113042
C26	0.117179	0.670432	0.082672
C27	0.126223	0.662959	0.012181
C28	−0.014714	0.59931	−0.268047
C29	0.010826	0.588979	−0.341314
C30	0.058188	0.526323	−0.364503
C31	0.077471	0.523134	−0.434057
C32	0.049920	0.583081	−0.481264
C33	0.002292	0.64536	−0.459389
C34	−0.017139	0.647371	−0.390202
Cl1	0.255175	0.478249	0.104593
Cl2	0.093530	0.44633	−0.309389
N1	0.194031	0.508899	−0.102464
N2	0.034031	0.595685	−0.217903
H1	0.065481	0.580402	−0.535313
H2	0.113719	0.473247	−0.450643
H3	−0.019773	0.6919	−0.496168
H4	−0.055049	0.694088	−0.371934
H5	0.31688	0.708183	−0.22917
H6	0.302891	0.565456	−0.167628
H7	0.176933	0.961101	−0.271481
H8	0.068177	0.925432	−0.213094
H9	0.270989	0.852669	−0.267274
H10	0.053206	0.782861	−0.151862
H11	−0.080029	0.567701	−0.147904
H12	−0.094611	0.579607	−0.021175
H13	0.175179	0.67709	−0.010572
H14	0.159231	0.690213	0.115373
H15	−0.048515	0.613417	0.094515
H16	0.047442	0.658501	0.168875
H17	0.082396	0.593579	−0.234373
H18	0.146585	0.487529	−0.092527
H19	0.195072	0.326293	−0.110989
H20	0.167439	0.184127	−0.051340
H21	0.218431	0.305497	0.14429
H22	0.179517	0.173824	0.077213
O1	0.297211	0.513533	−0.048836
O2	−0.074295	0.614162	−0.257189

(319)

Crystal data

Triclinic, P1	α = 98.8°
a = 10.6 Å	β = 64.1°
b = 14.6 Å	γ = 95.0°
c = 10.6 Å	V = 1458 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.710692	0.861908	0.134104
C2	0.813312	0.796987	0.099198
C3	0.818147	0.753431	0.204446
C4	0.721556	0.772853	0.345375
C5	0.618728	0.838289	0.377997
C6	0.613954	0.88298	0.273532
C7	0.722008	0.718593	0.454447
C8	0.878622	0.669563	0.545969
C9	0.967194	0.71173	0.603768
C10	1.00826	0.660083	0.683705
C11	0.955697	0.567081	0.703526
C12	0.860477	0.529135	0.647534
C13	0.822095	0.578809	0.571138
C14	1.09716	0.69793	0.748014
C15	1.13535	0.645984	0.822916
C16	1.08594	0.553369	0.839055
C17	0.997145	0.515321	0.781088
C18	1.00464	0.812591	0.599991
C19	1.14193	0.844002	0.53226
C20	1.17956	0.939554	0.543395
C21	1.07908	1.00417	0.620546
C22	0.935974	0.976623	0.687815
C23	0.897498	0.880129	0.677918
C24	0.830856	1.04325	0.765713
C25	0.69244	1.01638	0.832517
C26	0.654127	0.921195	0.824576
C27	0.753696	0.854865	0.75011
C28	1.2541	0.730417	0.321985
C29	1.38626	0.676892	0.238874
C30	1.45365	0.666897	0.091328
C31	1.57163	0.612208	0.017757
C32	1.62242	0.565439	0.090198
C33	1.55597	0.573504	0.236506
C34	1.43902	0.628825	0.309461
Cl1	0.495982	0.869112	0.550056
Cl2	1.39887	0.725325	−0.005927
N1	0.849623	0.717829	0.457304
N2	1.24949	0.781484	0.44337
H1	1.71396	0.522482	0.031554
H2	1.62288	0.606765	−0.096304
H3	1.59401	0.536321	0.293678
H4	1.38386	0.63313	0.423524
H5	0.818363	0.459086	0.665588
H6	0.749339	0.550007	0.528155
H7	1.11694	0.512976	0.898357
H8	1.20328	0.676846	0.871272
H9	0.956412	0.444509	0.794271
H10	1.13395	0.769602	0.738901
H11	1.28889	0.960561	0.487333
H12	1.10765	1.07761	0.629073
H13	0.721639	0.782113	0.745666
H14	0.544643	0.899828	0.87758
H15	0.862298	1.1163	0.771387
H16	0.612492	1.068	0.891589
H17	1.34173	0.790671	0.450702
H18	0.932022	0.755627	0.394564
H19	0.898152	0.702595	0.177809
H20	0.88935	0.78009	−0.009324
H21	0.53402	0.934052	0.302573
H22	0.705524	0.896669	0.053172
O1	0.616917	0.679231	0.532872
O2	1.158	0.726012	0.287186

(320)

Crystal data

Monoclinic, P21/c	c = 10.7 Å
a = 16.1 Å	β = 64.4°
b = 18.4 Å	V = 2869.07 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.185129	0.778648	0.725889
C2	0.234695	0.739137	0.78151
C3	0.222968	0.664528	0.795998
C4	0.162633	0.627934	0.754923
C5	0.113289	0.668788	0.699386
C6	0.12436	0.743648	0.685398
C7	0.153961	0.546956	0.769959
C8	0.143028	0.447925	0.92988
C9	0.201816	0.418349	0.979716
C10	0.189225	0.344577	1.02502
C11	0.116732	0.303217	1.01717
C12	0.058881	0.336239	0.964556
C13	0.071021	0.406991	0.922156
C14	0.24725	0.310685	1.07619
C15	0.23378	0.239527	1.11812
C16	0.161794	0.198789	1.11113
C17	0.104644	0.230091	1.06156
C18	0.277834	0.463353	0.98206
C19	0.358003	0.473939	0.860963
C20	0.430706	0.51699	0.862578
C21	0.422516	0.548365	0.98319
C22	0.342251	0.539597	1.10865
C23	0.268947	0.496579	1.1077
C24	0.332634	0.572337	1.23378
C25	0.253693	0.563436	1.35397
C26	0.180882	0.521086	1.35345
C27	0.188166	0.488507	1.23375
C28	0.444749	0.426936	0.62155
C29	0.428563	0.38783	0.511095
C30	0.479882	0.326642	0.443471
C31	0.465082	0.292965	0.338511
C32	0.399356	0.320087	0.29923
C33	0.347401	0.380474	0.365717
C34	0.361947	0.413658	0.471049
Cl1	0.033854	0.629352	0.650996
Cl2	0.560855	0.288317	0.489991
N1	0.151884	0.521859	0.891634
N2	0.365115	0.44321	0.737217
H1	0.388725	0.293463	0.216841
H2	0.505211	0.245337	0.288662
H3	0.295517	0.401811	0.336513
H4	0.320892	0.460717	0.522823
H5	0.003854	0.304359	0.958991
H6	0.027266	0.43242	0.881412
H7	0.151922	0.142613	1.14471
H8	0.279008	0.214347	1.15681
H9	0.049213	0.199065	1.05528
H10	0.302823	0.341814	1.08143
H11	0.492714	0.523147	0.767417
H12	0.478706	0.581008	0.98311
H13	0.131957	0.455729	1.23458
H14	0.11853	0.514106	1.44871
H15	0.389244	0.604822	1.23269
H16	0.247053	0.588807	1.44937
H17	0.306021	0.422422	0.740769
H18	0.162093	0.557213	0.955541
H19	0.264015	0.633517	0.835299
H20	0.282673	0.766051	0.81262
H21	0.084724	0.773955	0.643049
H22	0.193464	0.837008	0.713869
O1	0.149402	0.507109	0.682203
O2	0.52179	0.440592	0.609438

(321)

Crystal data

Monoclinic, A2/a	c = 37.8 Å
a = 19.8 Å	β = 78.0°
b = 7.9 Å	V = 5810.99 Å^3

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.766901	0.598558	0.205353
C2	0.802953	0.489295	0.223494
C3	0.817781	0.326283	0.210535
C4	0.796519	0.270098	0.179588
C5	0.760459	0.381752	0.161718
C6	0.745631	0.545238	0.174362
C7	0.809468	0.090719	0.167025
C8	0.894726	−0.10516	0.13431
C9	0.955518	−0.180007	0.138856
C10	0.973464	−0.343441	0.123357
C11	0.928951	−0.424782	0.103452
C12	0.867375	−0.342532	0.099798
C13	0.85031	−0.18745	0.114864
C14	1.03396	−0.429896	0.127614
C15	1.05002	−0.586238	0.112373
C16	1.00648	−0.664833	0.092181
C17	0.947064	−0.58558	0.088030
C18	1.00169	−0.092183	0.159391
C19	1.06642	−0.032418	0.142311
C20	1.10997	0.048848	0.162506
C21	1.08848	0.070230	0.199
C22	1.0234	0.012080	0.217681
C23	0.979692	−0.071651	0.197698
C24	1.00111	0.034554	0.255461
C25	0.937928	−0.023479	0.27323
C26	0.89471	−0.107915	0.253665
C27	0.91499	−0.131895	0.216985
C28	1.14458	0.011435	0.082044
C29	1.14791	−0.029864	0.042908
C30	1.16133	0.096070	0.016328
C31	1.16852	0.054998	−0.020057
C32	1.16323	−0.112247	−0.030350
C33	1.15005	−0.23881	−0.004340
C34	1.14238	−0.197017	0.031977
Cl1	0.734407	0.318868	0.122558
Cl2	1.16626	0.307553	0.027431
N1	0.875124	0.055716	0.148681
N2	1.08732	−0.053019	0.104831
H1	1.1693	−0.142895	−0.058830
H2	1.1781	0.154911	−0.040097
H3	1.14591	−0.369555	−0.012207
H4	1.13259	−0.295547	0.052440
H5	0.833571	−0.404586	0.084615
H6	0.803101	−0.125077	0.112161
H7	1.01976	−0.788302	0.080272
H8	1.09637	−0.650409	0.116191
H9	0.912675	−0.64551	0.072873
H10	1.06725	−0.371609	0.143555
H11	1.15956	0.094483	0.148265
H12	1.12207	0.133423	0.21415
H13	0.881121	−0.197717	0.202471
H14	0.844932	−0.155169	0.267728
H15	1.03528	0.098794	0.270125
H16	0.921257	−0.005691	0.302211
H17	1.05301	−0.11311	0.092878
H18	0.912489	0.140919	0.14982
H19	0.845668	0.239742	0.224627
H20	0.819615	0.530665	0.247674
H21	0.717764	0.629336	0.159852
H22	0.755161	0.726165	0.215222
O1	0.763619	−0.014001	0.173053
O2	1.18926	0.094756	0.091525

(322)

Crystal data

Orthorhombic, Pbca	c = 19.0 Å
a = 17.3 Å	V = 5907.61 Å^3
b = 18.0 Å

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
C1	0.9977	0.109002	0.480452
C2	1.06339	0.068792	0.49865
C3	1.12698	0.068659	0.453773
C4	1.12678	0.109159	0.390809
C5	1.06022	0.149555	0.373578
C6	0.995906	0.14905	0.417772
C7	1.1997	0.112284	0.347677
C8	1.30909	0.033846	0.312612
C9	1.32649	−0.023065	0.266436
C10	1.40544	−0.035462	0.246427
C11	1.46454	0.012307	0.272861
C12	1.44341	0.071328	0.318285
C13	1.3681	0.081953	0.337695
C14	1.42749	−0.093362	0.199941
C15	1.50364	−0.103802	0.181447
C16	1.56194	−0.056914	0.208265
C17	1.54244	3.564e-005	0.252934
C18	1.2658	−0.071690	0.235349
C19	1.24862	−0.141974	0.259512
C20	1.19629	−0.188879	0.223262
C21	1.16158	−0.166127	0.162192
C22	1.17655	−0.094563	0.134875
C23	1.22882	−0.046993	0.171624
C24	1.141	−0.069465	0.071943
C25	1.15606	6.412e-005	0.046007
C26	1.20747	0.047377	0.082250
C27	1.24295	0.024532	0.143354
C28	1.2707	−0.147571	0.387966
C29	1.31788	−0.186165	0.443622
C30	1.28322	−0.231837	0.493999
C31	1.32647	−0.26101	0.549319
C32	1.40456	−0.243107	0.555117
C33	1.43952	−0.196717	0.505859
C34	1.39612	−0.168208	0.450342
Cl1	1.05375	0.199365	0.295419
Cl2	1.18595	−0.255113	0.487101
N1	1.23321	0.044444	0.337206
N2	1.28369	−0.171776	0.321076
H1	1.43803	−0.265654	0.598595
H2	1.2988	−0.297191	0.587437
H3	1.50033	−0.182526	0.510758
H4	1.42236	−0.131514	0.411684
H5	1.48831	0.108101	0.337985
H6	1.35193	0.127232	0.372176
H7	1.62191	−0.065722	0.193272
H8	1.51904	−0.148427	0.145618
H9	1.58669	0.036944	0.273654
H10	1.3831	−0.129425	0.178423
H11	1.18403	−0.243113	0.245497
H12	1.12164	−0.202396	0.134445
H13	1.28186	0.061646	0.171075
H14	1.21887	0.102557	0.061868
H15	1.10133	−0.106418	0.044668
H16	1.12836	0.018881	−0.002205
H17	1.3121	−0.220407	0.316157
H18	1.20543	−0.002497	0.352795
H19	1.17806	0.036571	0.467326
H20	1.06513	0.037219	0.547371
H21	0.944807	0.180115	0.402573
H22	0.947413	0.109319	0.514826
O1	1.227	0.170319	0.326165
O2	1.22624	−0.097346	0.403192